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 1qvw_1_A DATA FIRST_RESID 2 DATA SEQUENCE APKKVLLALT SYNDVFYSDG MKTGVFVVEA LHPFNTFRKE GFEVDFVSET DATA SEQUENCE GKFGWDEHSL AKDFLNGQDE TDFKNKDSDF NKTLAKIKTP KEVNADDYQI DATA SEQUENCE FMASAGHGTL FDYPKAKDLQ DIASEIYANG GVVAAVXHGP AMFDGLTDKK DATA SEQUENCE TGRPLIEGKS ITGFTDVGET IMGVDSILKA KNLATVEDVA KKYGAKYLAP DATA SEQUENCE VGPWDDYSIT DGRLVTGVNP ASAHSTAVRS IDALKN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.529 177.584 -0.092 0.000 1.274 2 A CA 0.000 51.996 52.037 -0.069 0.000 0.836 2 A CB 0.000 18.962 19.000 -0.064 0.000 0.831 3 P HA 0.119 nan 4.420 nan 0.000 0.258 3 P C -0.401 176.830 177.300 -0.114 0.000 1.172 3 P CA 0.763 63.806 63.100 -0.096 0.000 0.762 3 P CB 0.310 31.968 31.700 -0.071 0.000 0.764 4 K N 3.744 124.038 120.400 -0.177 0.000 2.248 4 K HA 0.345 4.670 4.320 0.009 0.000 0.281 4 K C 0.093 176.707 176.600 0.024 0.000 1.054 4 K CA -0.558 55.614 56.287 -0.192 0.000 0.903 4 K CB 1.328 33.413 32.500 -0.692 0.000 1.077 4 K HN 0.338 nan 8.250 nan 0.000 0.474 5 K N 1.727 122.211 120.400 0.141 0.000 2.318 5 K HA 0.506 4.832 4.320 0.009 0.000 0.249 5 K C -0.958 175.819 176.600 0.294 0.000 0.942 5 K CA -0.949 55.462 56.287 0.206 0.000 0.808 5 K CB 2.304 34.824 32.500 0.034 0.000 1.189 5 K HN 0.174 nan 8.250 nan 0.000 0.428 6 V N 2.879 122.873 119.914 0.134 0.000 2.604 6 V HA 0.326 4.451 4.120 0.009 0.000 0.305 6 V C -1.035 174.882 176.094 -0.295 0.000 1.043 6 V CA -1.001 61.164 62.300 -0.225 0.000 0.888 6 V CB 1.697 33.000 31.823 -0.866 0.000 0.995 6 V HN 0.534 nan 8.190 nan 0.000 0.429 7 L N 5.624 126.505 121.223 -0.569 0.000 2.265 7 L HA 0.562 4.908 4.340 0.009 0.000 0.289 7 L C -0.695 175.773 176.870 -0.669 0.000 1.033 7 L CA 0.077 54.422 54.840 -0.825 0.000 0.814 7 L CB 0.974 42.338 42.059 -1.158 0.000 1.203 7 L HN 0.644 nan 8.230 nan 0.000 0.423 8 L N 5.541 126.464 121.223 -0.500 0.000 2.277 8 L HA 0.672 5.017 4.340 0.009 0.000 0.284 8 L C 0.061 176.818 176.870 -0.188 0.000 1.028 8 L CA -0.473 54.170 54.840 -0.329 0.000 0.835 8 L CB 1.210 43.153 42.059 -0.193 0.000 1.215 8 L HN 0.846 nan 8.230 nan 0.000 0.425 9 A N 6.253 128.888 122.820 -0.307 0.000 2.354 9 A HA 0.685 5.010 4.320 0.009 0.000 0.269 9 A C -0.661 176.987 177.584 0.106 0.000 1.109 9 A CA -0.295 51.665 52.037 -0.129 0.000 0.800 9 A CB 0.498 19.344 19.000 -0.256 0.000 1.045 9 A HN 0.720 nan 8.150 nan 0.000 0.489 10 L N 0.960 122.266 121.223 0.138 0.000 2.354 10 L HA 0.474 4.819 4.340 0.009 0.000 0.269 10 L C 0.642 177.627 176.870 0.192 0.000 1.005 10 L CA -0.779 54.123 54.840 0.103 0.000 0.819 10 L CB 2.129 44.081 42.059 -0.177 0.000 1.311 10 L HN 0.773 nan 8.230 nan 0.000 0.423 11 T N -0.567 114.029 114.554 0.071 0.000 2.918 11 T HA 0.079 4.434 4.350 0.009 0.000 0.302 11 T C 1.033 175.778 174.700 0.075 0.000 1.045 11 T CA 0.115 62.210 62.100 -0.009 0.000 1.114 11 T CB 0.822 69.566 68.868 -0.206 0.000 0.965 11 T HN 0.800 nan 8.240 nan 0.000 0.540 12 S N 3.291 119.058 115.700 0.111 0.000 2.556 12 S HA 0.126 4.602 4.470 0.009 0.000 0.216 12 S C 0.210 174.836 174.600 0.044 0.000 0.970 12 S CA -0.540 57.712 58.200 0.087 0.000 0.912 12 S CB -0.337 62.921 63.200 0.097 0.000 0.790 12 S HN 0.747 nan 8.310 nan 0.000 0.504 13 Y N 3.279 123.531 120.300 -0.080 0.000 2.335 13 Y HA 0.475 5.030 4.550 0.008 0.000 0.331 13 Y C 0.046 175.825 175.900 -0.203 0.000 1.094 13 Y CA -0.542 57.458 58.100 -0.166 0.000 1.253 13 Y CB 0.489 38.819 38.460 -0.216 0.000 1.203 13 Y HN 0.332 nan 8.280 nan 0.000 0.508 14 N N 5.634 123.874 118.700 -0.766 0.000 2.701 14 N HA 0.156 4.901 4.740 0.009 0.000 0.258 14 N C -2.356 172.744 175.510 -0.685 0.000 1.262 14 N CA -0.287 52.436 53.050 -0.545 0.000 0.780 14 N CB 0.478 38.769 38.487 -0.326 0.000 1.380 14 N HN 0.731 nan 8.380 nan 0.000 0.548 15 D N 1.191 121.150 120.400 -0.736 0.000 2.639 15 D HA 0.182 4.827 4.640 0.009 0.000 0.271 15 D C -0.454 175.721 176.300 -0.209 0.000 1.254 15 D CA -0.292 53.406 54.000 -0.503 0.000 0.810 15 D CB 2.592 42.977 40.800 -0.690 0.000 1.351 15 D HN 0.066 nan 8.370 nan 0.000 0.427 16 V N 2.748 122.601 119.914 -0.102 0.000 2.625 16 V HA -0.019 4.107 4.120 0.009 0.000 0.305 16 V C 0.772 176.913 176.094 0.080 0.000 1.055 16 V CA 1.153 63.452 62.300 -0.002 0.000 1.209 16 V CB -0.107 31.712 31.823 -0.006 0.000 0.877 16 V HN 0.567 nan 8.190 nan 0.000 0.489 17 F N 4.675 124.540 119.950 -0.141 0.000 2.244 17 F HA 0.353 4.886 4.527 0.010 0.000 0.272 17 F C 0.678 176.314 175.800 -0.274 0.000 0.882 17 F CA -0.362 57.490 58.000 -0.246 0.000 1.101 17 F CB 0.144 38.875 39.000 -0.448 0.000 1.097 17 F HN 0.355 nan 8.300 nan 0.000 0.762 18 Y N 1.439 121.686 120.300 -0.089 0.000 2.330 18 Y HA 0.187 4.742 4.550 0.009 0.000 0.341 18 Y C 1.999 177.830 175.900 -0.115 0.000 1.278 18 Y CA 0.637 58.627 58.100 -0.182 0.000 1.453 18 Y CB 0.370 38.764 38.460 -0.111 0.000 1.342 18 Y HN -0.084 nan 8.280 nan 0.000 0.590 19 S N 0.239 115.996 115.700 0.096 0.000 2.399 19 S HA -0.183 4.292 4.470 0.009 0.000 0.231 19 S C 1.209 175.856 174.600 0.077 0.000 1.022 19 S CA 1.459 59.688 58.200 0.049 0.000 0.983 19 S CB -0.406 62.820 63.200 0.043 0.000 0.803 19 S HN 0.826 nan 8.310 nan 0.000 0.480 20 D N 0.382 120.862 120.400 0.133 0.000 2.352 20 D HA 0.161 4.807 4.640 0.009 0.000 0.232 20 D C 1.251 177.613 176.300 0.103 0.000 1.055 20 D CA 0.759 54.826 54.000 0.112 0.000 0.891 20 D CB -0.773 40.107 40.800 0.134 0.000 0.897 20 D HN 0.386 nan 8.370 nan 0.000 0.529 21 G N -0.309 108.552 108.800 0.102 0.000 2.179 21 G HA2 -0.311 3.654 3.960 0.009 0.000 0.260 21 G HA3 -0.311 3.654 3.960 0.009 0.000 0.260 21 G C 0.318 175.277 174.900 0.097 0.000 0.977 21 G CA 0.343 45.488 45.100 0.075 0.000 0.641 21 G HN 0.358 nan 8.290 nan 0.000 0.533 22 M N 0.384 120.079 119.600 0.158 0.000 2.228 22 M HA 0.344 4.829 4.480 0.009 0.000 0.326 22 M C 0.762 177.178 176.300 0.192 0.000 1.122 22 M CA 0.291 55.685 55.300 0.158 0.000 1.161 22 M CB 0.635 33.332 32.600 0.162 0.000 1.437 22 M HN 0.087 nan 8.290 nan 0.000 0.465 23 K N 0.537 121.009 120.400 0.120 0.000 2.118 23 K HA 0.356 4.682 4.320 0.009 0.000 0.264 23 K C -0.009 176.649 176.600 0.097 0.000 1.000 23 K CA -0.438 55.888 56.287 0.064 0.000 0.929 23 K CB 1.358 33.842 32.500 -0.026 0.000 1.021 23 K HN 0.568 nan 8.250 nan 0.000 0.463 24 T N -0.348 114.192 114.554 -0.023 0.000 2.893 24 T HA 0.739 5.094 4.350 0.009 0.000 0.279 24 T C 0.184 174.850 174.700 -0.056 0.000 0.991 24 T CA 0.265 62.326 62.100 -0.066 0.000 0.950 24 T CB 1.243 69.828 68.868 -0.473 0.000 1.223 24 T HN 0.809 nan 8.240 nan 0.000 0.585 25 G N -0.138 108.655 108.800 -0.012 0.000 2.534 25 G HA2 0.230 4.196 3.960 0.009 0.000 0.142 25 G HA3 0.230 4.196 3.960 0.009 0.000 0.142 25 G C -1.202 173.750 174.900 0.086 0.000 1.178 25 G CA -0.108 45.001 45.100 0.015 0.000 1.037 25 G HN 0.825 nan 8.290 nan 0.000 0.474 26 V N 1.517 121.526 119.914 0.158 0.000 2.470 26 V HA 0.389 4.515 4.120 0.009 0.000 0.276 26 V C -0.010 176.308 176.094 0.372 0.000 1.040 26 V CA -0.010 62.436 62.300 0.244 0.000 1.008 26 V CB 0.843 32.786 31.823 0.199 0.000 0.990 26 V HN 0.508 nan 8.190 nan 0.000 0.477 27 F N 5.413 125.467 119.950 0.173 0.000 2.462 27 F HA 0.185 4.717 4.527 0.008 0.000 0.360 27 F C 1.384 177.264 175.800 0.133 0.000 1.134 27 F CA 0.146 58.208 58.000 0.103 0.000 1.148 27 F CB 0.828 39.835 39.000 0.011 0.000 1.147 27 F HN 0.401 nan 8.300 nan 0.000 0.550 28 V N 5.555 125.474 119.914 0.008 0.000 2.233 28 V HA -0.417 3.708 4.120 0.009 0.000 0.256 28 V C 2.223 178.324 176.094 0.011 0.000 1.069 28 V CA 2.661 64.909 62.300 -0.087 0.000 1.054 28 V CB -1.236 30.267 31.823 -0.533 0.000 0.664 28 V HN 0.778 nan 8.190 nan 0.000 0.453 29 V N -1.558 118.336 119.914 -0.034 0.000 2.913 29 V HA -0.150 3.975 4.120 0.009 0.000 0.260 29 V C 1.992 178.024 176.094 -0.103 0.000 1.098 29 V CA 1.914 64.057 62.300 -0.262 0.000 1.121 29 V CB -0.987 30.495 31.823 -0.567 0.000 0.714 29 V HN 0.679 nan 8.190 nan 0.000 0.487 30 E N 0.950 121.240 120.200 0.150 0.000 2.418 30 E HA 0.102 4.458 4.350 0.009 0.000 0.197 30 E C 2.105 178.843 176.600 0.231 0.000 1.026 30 E CA 1.000 57.502 56.400 0.170 0.000 0.862 30 E CB 0.041 29.854 29.700 0.187 0.000 0.799 30 E HN 0.777 nan 8.360 nan 0.000 0.518 31 A N 0.626 123.614 122.820 0.281 0.000 1.963 31 A HA 0.042 4.367 4.320 0.009 0.000 0.207 31 A C 1.937 179.798 177.584 0.463 0.000 1.243 31 A CA -0.044 52.248 52.037 0.426 0.000 0.728 31 A CB -0.132 19.153 19.000 0.474 0.000 0.895 31 A HN 0.167 nan 8.150 nan 0.000 0.467 32 L N 0.037 121.371 121.223 0.186 0.000 2.027 32 L HA -0.071 4.274 4.340 0.009 0.000 0.206 32 L C 2.159 179.146 176.870 0.196 0.000 1.074 32 L CA 2.273 57.046 54.840 -0.111 0.000 0.745 32 L CB -1.071 40.677 42.059 -0.519 0.000 0.898 32 L HN 0.575 nan 8.230 nan 0.000 0.433 33 H N -0.843 118.281 119.070 0.089 0.000 2.321 33 H HA -0.091 4.470 4.556 0.009 0.000 0.300 33 H C -0.572 174.800 175.328 0.074 0.000 1.087 33 H CA 1.301 57.401 56.048 0.087 0.000 1.319 33 H CB -1.028 28.792 29.762 0.098 0.000 1.379 33 H HN 0.359 nan 8.280 nan 0.000 0.501 34 P HA -0.185 nan 4.420 nan 0.000 0.216 34 P C 1.295 178.610 177.300 0.025 0.000 1.153 34 P CA 1.086 64.156 63.100 -0.051 0.000 0.848 34 P CB -0.178 31.605 31.700 0.137 0.000 0.787 35 F N 0.895 120.975 119.950 0.217 0.000 2.065 35 F HA -0.268 4.263 4.527 0.007 0.000 0.298 35 F C 1.853 177.776 175.800 0.205 0.000 1.112 35 F CA 1.696 59.882 58.000 0.311 0.000 1.212 35 F CB -0.771 38.516 39.000 0.478 0.000 0.975 35 F HN -0.168 nan 8.300 nan 0.000 0.476 36 N N 0.011 118.846 118.700 0.225 0.000 2.069 36 N HA -0.161 4.585 4.740 0.009 0.000 0.191 36 N C 1.831 177.319 175.510 -0.037 0.000 1.031 36 N CA 2.165 55.257 53.050 0.070 0.000 0.852 36 N CB -1.082 37.480 38.487 0.125 0.000 1.018 36 N HN 0.331 nan 8.380 nan 0.000 0.423 37 T N 0.959 115.463 114.554 -0.082 0.000 2.746 37 T HA -0.063 4.292 4.350 0.009 0.000 0.267 37 T C 1.643 176.239 174.700 -0.173 0.000 1.039 37 T CA 0.937 62.942 62.100 -0.159 0.000 1.142 37 T CB -0.342 68.344 68.868 -0.303 0.000 0.866 37 T HN 0.098 nan 8.240 nan 0.000 0.444 38 F N 1.583 121.482 119.950 -0.085 0.000 2.146 38 F HA 0.024 4.558 4.527 0.011 0.000 0.298 38 F C 2.549 178.352 175.800 0.004 0.000 1.096 38 F CA 0.611 58.537 58.000 -0.124 0.000 1.275 38 F CB -0.517 38.349 39.000 -0.224 0.000 1.008 38 F HN -0.079 nan 8.300 nan 0.000 0.480 39 R N 0.706 121.218 120.500 0.020 0.000 2.081 39 R HA -0.161 4.185 4.340 0.009 0.000 0.235 39 R C 2.175 178.494 176.300 0.030 0.000 1.131 39 R CA 1.170 57.233 56.100 -0.061 0.000 0.960 39 R CB -0.965 29.145 30.300 -0.317 0.000 0.856 39 R HN 0.312 nan 8.270 nan 0.000 0.436 40 K N 1.044 121.461 120.400 0.028 0.000 2.152 40 K HA -0.138 4.187 4.320 0.009 0.000 0.206 40 K C 0.921 177.574 176.600 0.087 0.000 1.048 40 K CA 1.304 57.619 56.287 0.047 0.000 0.933 40 K CB 0.190 32.711 32.500 0.035 0.000 0.721 40 K HN 0.002 nan 8.250 nan 0.000 0.447 41 E N -0.599 119.700 120.200 0.165 0.000 2.476 41 E HA 0.044 4.400 4.350 0.009 0.000 0.191 41 E C 0.770 177.477 176.600 0.178 0.000 1.064 41 E CA 0.673 57.207 56.400 0.222 0.000 0.866 41 E CB 0.676 30.602 29.700 0.378 0.000 0.952 41 E HN 0.589 nan 8.360 nan 0.000 0.492 42 G N 1.008 109.884 108.800 0.126 0.000 2.141 42 G HA2 -0.277 3.689 3.960 0.009 0.000 0.242 42 G HA3 -0.277 3.689 3.960 0.009 0.000 0.242 42 G C -0.008 174.870 174.900 -0.037 0.000 0.982 42 G CA -0.187 44.919 45.100 0.009 0.000 0.662 42 G HN 0.191 nan 8.290 nan 0.000 0.527 43 F N 1.300 121.261 119.950 0.017 0.000 2.371 43 F HA 0.547 5.078 4.527 0.007 0.000 0.329 43 F C 1.049 176.830 175.800 -0.031 0.000 1.107 43 F CA -0.469 57.529 58.000 -0.002 0.000 1.137 43 F CB 0.819 39.826 39.000 0.011 0.000 1.214 43 F HN 0.068 nan 8.300 nan 0.000 0.536 44 E N 0.986 121.279 120.200 0.155 0.000 2.242 44 E HA 0.534 4.889 4.350 0.009 0.000 0.275 44 E C -1.236 175.411 176.600 0.077 0.000 1.002 44 E CA -0.741 55.711 56.400 0.087 0.000 0.841 44 E CB 2.215 31.951 29.700 0.061 0.000 1.109 44 E HN 0.219 nan 8.360 nan 0.000 0.394 45 V N 2.855 122.792 119.914 0.039 0.000 2.588 45 V HA 0.248 4.373 4.120 0.009 0.000 0.304 45 V C -0.771 175.283 176.094 -0.066 0.000 1.042 45 V CA -0.859 61.411 62.300 -0.049 0.000 0.877 45 V CB 1.959 33.741 31.823 -0.068 0.000 0.996 45 V HN 0.620 nan 8.190 nan 0.000 0.425 46 D N 3.312 123.634 120.400 -0.131 0.000 2.375 46 D HA 0.540 5.185 4.640 0.009 0.000 0.247 46 D C -0.744 175.395 176.300 -0.269 0.000 1.061 46 D CA -0.114 53.834 54.000 -0.086 0.000 0.834 46 D CB 2.070 42.929 40.800 0.098 0.000 1.247 46 D HN 0.213 nan 8.370 nan 0.000 0.489 47 F N 0.787 120.736 119.950 -0.002 0.000 2.377 47 F HA 0.549 5.079 4.527 0.006 0.000 0.328 47 F C 0.553 176.303 175.800 -0.083 0.000 1.094 47 F CA -0.682 57.274 58.000 -0.074 0.000 1.093 47 F CB 1.490 40.418 39.000 -0.120 0.000 1.214 47 F HN -0.056 nan 8.300 nan 0.000 0.518 48 V N 1.456 121.433 119.914 0.105 0.000 3.077 48 V HA 0.760 4.885 4.120 0.009 0.000 0.299 48 V C -1.370 174.755 176.094 0.051 0.000 1.276 48 V CA -0.301 62.028 62.300 0.049 0.000 0.993 48 V CB 2.306 34.125 31.823 -0.007 0.000 1.076 48 V HN 0.955 nan 8.190 nan 0.000 0.434 49 S N 3.366 119.108 115.700 0.069 0.000 2.607 49 S HA 0.562 5.037 4.470 0.009 0.000 0.273 49 S C 0.335 174.993 174.600 0.097 0.000 1.148 49 S CA -0.518 57.741 58.200 0.099 0.000 0.833 49 S CB 1.926 65.184 63.200 0.097 0.000 1.130 49 S HN 0.709 nan 8.310 nan 0.000 0.470 50 E N 1.313 121.585 120.200 0.120 0.000 2.114 50 E HA -0.145 4.211 4.350 0.009 0.000 0.199 50 E C 1.835 178.478 176.600 0.072 0.000 1.008 50 E CA 2.338 58.798 56.400 0.100 0.000 0.810 50 E CB -0.495 29.277 29.700 0.120 0.000 0.739 50 E HN 0.911 nan 8.360 nan 0.000 0.456 51 T N -4.597 109.996 114.554 0.065 0.000 3.001 51 T HA 0.352 4.708 4.350 0.009 0.000 0.251 51 T C 1.422 176.143 174.700 0.034 0.000 1.040 51 T CA 0.775 62.900 62.100 0.041 0.000 0.985 51 T CB 0.819 69.701 68.868 0.023 0.000 1.011 51 T HN 0.233 nan 8.240 nan 0.000 0.509 52 G N 1.287 110.118 108.800 0.052 0.000 2.157 52 G HA2 -0.200 3.766 3.960 0.009 0.000 0.248 52 G HA3 -0.200 3.766 3.960 0.009 0.000 0.248 52 G C -0.125 174.806 174.900 0.052 0.000 0.979 52 G CA 0.236 45.367 45.100 0.052 0.000 0.650 52 G HN 0.709 nan 8.290 nan 0.000 0.529 53 K N -0.797 119.630 120.400 0.044 0.000 2.443 53 K HA 0.825 5.150 4.320 0.009 0.000 0.251 53 K C -0.553 176.078 176.600 0.052 0.000 0.972 53 K CA -0.739 55.541 56.287 -0.012 0.000 0.833 53 K CB 2.221 34.662 32.500 -0.099 0.000 1.317 53 K HN 0.621 nan 8.250 nan 0.000 0.441 54 F N -2.347 117.452 119.950 -0.252 0.000 2.773 54 F HA 0.722 5.253 4.527 0.007 0.000 0.314 54 F C -1.080 174.470 175.800 -0.417 0.000 1.160 54 F CA -0.969 56.843 58.000 -0.313 0.000 0.920 54 F CB 1.154 39.935 39.000 -0.365 0.000 1.323 54 F HN 0.540 nan 8.300 nan 0.000 0.457 55 G N -0.287 108.289 108.800 -0.373 0.000 2.619 55 G HA2 0.515 4.480 3.960 0.009 0.000 0.296 55 G HA3 0.515 4.480 3.960 0.009 0.000 0.296 55 G C -2.447 172.338 174.900 -0.190 0.000 1.334 55 G CA -1.017 43.809 45.100 -0.456 0.000 0.934 55 G HN 0.780 nan 8.290 nan 0.000 0.476 56 W N 0.546 121.882 121.300 0.060 0.000 2.316 56 W HA 0.327 4.993 4.660 0.010 0.000 0.321 56 W C 0.542 177.061 176.519 -0.000 0.000 1.203 56 W CA -0.651 56.748 57.345 0.090 0.000 1.214 56 W CB 1.058 30.593 29.460 0.125 0.000 1.169 56 W HN 0.365 nan 8.180 nan 0.000 0.561 57 D N 2.895 123.439 120.400 0.240 0.000 2.401 57 D HA -0.065 4.580 4.640 0.009 0.000 0.254 57 D C 0.729 177.058 176.300 0.050 0.000 1.192 57 D CA 0.424 54.487 54.000 0.104 0.000 0.885 57 D CB 0.933 41.766 40.800 0.056 0.000 1.147 57 D HN 0.590 nan 8.370 nan 0.000 0.478 58 E N 2.562 122.813 120.200 0.085 0.000 2.204 58 E HA -0.182 4.173 4.350 0.009 0.000 0.195 58 E C 1.340 177.980 176.600 0.068 0.000 0.990 58 E CA 0.797 57.239 56.400 0.071 0.000 0.821 58 E CB 0.042 29.801 29.700 0.099 0.000 0.750 58 E HN 0.693 nan 8.360 nan 0.000 0.477 59 H N -0.067 118.924 119.070 -0.132 0.000 2.462 59 H HA -0.029 4.533 4.556 0.009 0.000 0.292 59 H C 2.400 177.562 175.328 -0.276 0.000 1.049 59 H CA 0.928 56.851 56.048 -0.208 0.000 1.334 59 H CB 0.241 29.799 29.762 -0.341 0.000 1.404 59 H HN 0.135 nan 8.280 nan 0.000 0.544 60 S N 0.652 116.065 115.700 -0.478 0.000 2.555 60 S HA -0.018 4.457 4.470 0.009 0.000 0.230 60 S C 1.736 176.052 174.600 -0.474 0.000 0.978 60 S CA 0.312 57.918 58.200 -0.990 0.000 0.934 60 S CB -0.308 61.789 63.200 -1.839 0.000 0.766 60 S HN 0.331 nan 8.310 nan 0.000 0.533 61 L N 0.928 121.973 121.223 -0.297 0.000 2.509 61 L HA 0.339 4.684 4.340 0.009 0.000 0.222 61 L C 1.552 178.306 176.870 -0.194 0.000 1.123 61 L CA 0.037 54.688 54.840 -0.315 0.000 0.856 61 L CB -0.656 41.265 42.059 -0.230 0.000 0.985 61 L HN 0.364 nan 8.230 nan 0.000 0.456 62 A N 0.217 122.993 122.820 -0.073 0.000 2.466 62 A HA -0.026 4.300 4.320 0.009 0.000 0.238 62 A C 1.339 178.877 177.584 -0.077 0.000 1.074 62 A CA -0.086 51.921 52.037 -0.050 0.000 0.774 62 A CB 0.382 19.379 19.000 -0.004 0.000 1.015 62 A HN 0.078 nan 8.150 nan 0.000 0.498 63 K N 0.531 120.868 120.400 -0.104 0.000 2.113 63 K HA -0.166 4.159 4.320 0.009 0.000 0.208 63 K C 1.144 177.657 176.600 -0.145 0.000 1.047 63 K CA 2.330 58.549 56.287 -0.113 0.000 0.928 63 K CB -0.154 32.286 32.500 -0.100 0.000 0.716 63 K HN 0.756 nan 8.250 nan 0.000 0.446 64 D N -1.131 119.131 120.400 -0.230 0.000 2.218 64 D HA -0.129 4.516 4.640 0.009 0.000 0.204 64 D C 1.046 177.073 176.300 -0.455 0.000 0.976 64 D CA 1.008 54.772 54.000 -0.394 0.000 0.853 64 D CB 0.037 40.473 40.800 -0.606 0.000 0.939 64 D HN 0.244 nan 8.370 nan 0.000 0.481 65 F N -0.632 119.284 119.950 -0.057 0.000 2.720 65 F HA 0.245 4.777 4.527 0.009 0.000 0.301 65 F C 0.505 176.243 175.800 -0.103 0.000 1.103 65 F CA -0.333 57.654 58.000 -0.022 0.000 1.291 65 F CB 0.656 39.656 39.000 -0.000 0.000 1.086 65 F HN -0.203 nan 8.300 nan 0.000 0.592 66 L N 1.858 123.070 121.223 -0.017 0.000 2.518 66 L HA 0.430 4.775 4.340 0.009 0.000 0.262 66 L C -0.911 175.890 176.870 -0.114 0.000 0.982 66 L CA -0.399 54.359 54.840 -0.136 0.000 0.873 66 L CB 0.418 42.273 42.059 -0.340 0.000 1.198 66 L HN 0.210 nan 8.230 nan 0.000 0.427 67 N N 2.636 121.298 118.700 -0.063 0.000 3.039 67 N HA 0.853 5.599 4.740 0.009 0.000 0.257 67 N C 0.296 175.796 175.510 -0.018 0.000 1.497 67 N CA -0.283 52.739 53.050 -0.046 0.000 0.861 67 N CB 0.467 38.925 38.487 -0.048 0.000 1.479 67 N HN 0.709 nan 8.380 nan 0.000 0.547 68 G N 0.232 109.024 108.800 -0.013 0.000 2.614 68 G HA2 -0.447 3.518 3.960 0.009 0.000 0.303 68 G HA3 -0.447 3.518 3.960 0.009 0.000 0.303 68 G C 0.733 175.640 174.900 0.011 0.000 1.270 68 G CA 1.331 46.430 45.100 -0.002 0.000 0.988 68 G HN 0.943 nan 8.290 nan 0.000 0.551 69 Q N -0.234 119.575 119.800 0.014 0.000 2.135 69 Q HA -0.075 4.270 4.340 0.009 0.000 0.204 69 Q C 2.201 178.223 176.000 0.037 0.000 0.981 69 Q CA 2.782 58.602 55.803 0.027 0.000 0.856 69 Q CB -0.462 28.288 28.738 0.020 0.000 0.902 69 Q HN 0.641 nan 8.270 nan 0.000 0.425 70 D N -0.054 120.365 120.400 0.032 0.000 2.104 70 D HA -0.198 4.448 4.640 0.009 0.000 0.194 70 D C 1.613 177.927 176.300 0.024 0.000 0.994 70 D CA 1.444 55.455 54.000 0.018 0.000 0.830 70 D CB -0.245 40.572 40.800 0.027 0.000 0.959 70 D HN 0.539 nan 8.370 nan 0.000 0.452 71 E N 0.056 120.261 120.200 0.008 0.000 2.077 71 E HA -0.146 4.209 4.350 0.009 0.000 0.193 71 E C 1.774 178.442 176.600 0.114 0.000 0.989 71 E CA 1.276 57.690 56.400 0.024 0.000 0.800 71 E CB 0.141 29.830 29.700 -0.019 0.000 0.746 71 E HN 0.102 nan 8.360 nan 0.000 0.452 72 T N 1.206 115.808 114.554 0.080 0.000 2.708 72 T HA -0.146 4.209 4.350 0.009 0.000 0.266 72 T C 1.208 175.979 174.700 0.119 0.000 1.037 72 T CA 1.504 63.656 62.100 0.088 0.000 1.146 72 T CB -0.315 68.591 68.868 0.062 0.000 0.865 72 T HN 0.213 nan 8.240 nan 0.000 0.435 73 D N 0.347 120.822 120.400 0.125 0.000 2.144 73 D HA -0.026 4.620 4.640 0.009 0.000 0.200 73 D C 1.673 178.113 176.300 0.234 0.000 0.978 73 D CA 0.610 54.706 54.000 0.159 0.000 0.833 73 D CB -0.435 40.437 40.800 0.120 0.000 0.961 73 D HN 0.361 nan 8.370 nan 0.000 0.470 74 F N 1.671 121.664 119.950 0.072 0.000 2.186 74 F HA -0.107 4.426 4.527 0.010 0.000 0.299 74 F C 1.972 177.817 175.800 0.075 0.000 1.090 74 F CA 1.289 59.346 58.000 0.094 0.000 1.307 74 F CB 0.213 39.173 39.000 -0.067 0.000 1.019 74 F HN -0.189 nan 8.300 nan 0.000 0.489 75 K N -0.167 120.348 120.400 0.190 0.000 2.243 75 K HA -0.092 4.234 4.320 0.009 0.000 0.201 75 K C 0.534 177.152 176.600 0.030 0.000 1.051 75 K CA 0.379 56.721 56.287 0.093 0.000 0.970 75 K CB -0.381 32.201 32.500 0.137 0.000 0.755 75 K HN 0.247 nan 8.250 nan 0.000 0.465 76 N N 2.267 121.000 118.700 0.055 0.000 2.399 76 N HA -0.038 4.707 4.740 0.009 0.000 0.259 76 N C 0.922 176.448 175.510 0.027 0.000 1.160 76 N CA -0.207 52.871 53.050 0.047 0.000 0.946 76 N CB 0.605 39.135 38.487 0.072 0.000 1.156 76 N HN 0.133 nan 8.380 nan 0.000 0.489 77 K N 2.718 123.121 120.400 0.004 0.000 2.211 77 K HA -0.147 4.178 4.320 0.009 0.000 0.204 77 K C -0.066 176.541 176.600 0.011 0.000 1.047 77 K CA 1.284 57.564 56.287 -0.011 0.000 0.935 77 K CB 0.199 32.691 32.500 -0.014 0.000 0.728 77 K HN 0.468 nan 8.250 nan 0.000 0.452 78 D N 1.776 122.197 120.400 0.034 0.000 2.325 78 D HA -0.003 4.642 4.640 0.009 0.000 0.225 78 D C 0.028 176.378 176.300 0.082 0.000 1.096 78 D CA 0.241 54.271 54.000 0.051 0.000 0.844 78 D CB 0.442 41.271 40.800 0.047 0.000 0.925 78 D HN 0.368 nan 8.370 nan 0.000 0.513 79 S N 0.325 116.085 115.700 0.099 0.000 2.585 79 S HA -0.003 4.472 4.470 0.009 0.000 0.273 79 S C 1.133 175.850 174.600 0.196 0.000 1.339 79 S CA -0.595 57.700 58.200 0.158 0.000 1.028 79 S CB 2.323 65.641 63.200 0.196 0.000 0.906 79 S HN -0.143 nan 8.310 nan 0.000 0.528 80 D N 0.986 121.550 120.400 0.275 0.000 2.133 80 D HA -0.190 4.455 4.640 0.009 0.000 0.195 80 D C 1.393 177.922 176.300 0.383 0.000 0.997 80 D CA 1.317 55.538 54.000 0.369 0.000 0.840 80 D CB -0.369 40.722 40.800 0.486 0.000 0.947 80 D HN 0.603 nan 8.370 nan 0.000 0.452 81 F N 1.554 121.562 119.950 0.096 0.000 2.043 81 F HA -0.209 4.324 4.527 0.011 0.000 0.297 81 F C 2.119 177.805 175.800 -0.189 0.000 1.121 81 F CA 1.669 59.439 58.000 -0.384 0.000 1.199 81 F CB -0.723 38.139 39.000 -0.230 0.000 0.968 81 F HN -0.032 nan 8.300 nan 0.000 0.478 82 N N 0.645 119.256 118.700 -0.149 0.000 2.120 82 N HA -0.157 4.589 4.740 0.009 0.000 0.188 82 N C 1.825 177.256 175.510 -0.132 0.000 1.024 82 N CA 1.424 54.328 53.050 -0.244 0.000 0.852 82 N CB -0.361 38.060 38.487 -0.110 0.000 1.003 82 N HN 0.410 nan 8.380 nan 0.000 0.424 83 K N 0.036 120.429 120.400 -0.011 0.000 2.147 83 K HA -0.027 4.299 4.320 0.009 0.000 0.205 83 K C 1.847 178.484 176.600 0.062 0.000 1.049 83 K CA 1.201 57.510 56.287 0.036 0.000 0.936 83 K CB -0.057 32.495 32.500 0.086 0.000 0.722 83 K HN 0.167 nan 8.250 nan 0.000 0.446 84 T N 1.623 116.237 114.554 0.100 0.000 2.896 84 T HA -0.001 4.354 4.350 0.009 0.000 0.263 84 T C 1.825 176.646 174.700 0.201 0.000 1.050 84 T CA 0.666 62.899 62.100 0.222 0.000 1.140 84 T CB -0.054 69.069 68.868 0.426 0.000 0.877 84 T HN 0.088 nan 8.240 nan 0.000 0.457 85 L N 0.964 122.130 121.223 -0.095 0.000 2.083 85 L HA -0.087 4.259 4.340 0.009 0.000 0.209 85 L C 2.986 179.808 176.870 -0.081 0.000 1.083 85 L CA 1.085 55.731 54.840 -0.324 0.000 0.752 85 L CB -0.603 41.087 42.059 -0.616 0.000 0.899 85 L HN 0.249 nan 8.230 nan 0.000 0.433 86 A N -0.112 122.678 122.820 -0.050 0.000 2.019 86 A HA -0.194 4.132 4.320 0.009 0.000 0.219 86 A C 2.035 179.634 177.584 0.025 0.000 1.164 86 A CA 1.438 53.465 52.037 -0.016 0.000 0.644 86 A CB -0.278 18.711 19.000 -0.018 0.000 0.805 86 A HN 0.357 nan 8.150 nan 0.000 0.449 87 K N -0.402 120.037 120.400 0.064 0.000 2.469 87 K HA 0.287 4.612 4.320 0.009 0.000 0.201 87 K C 0.253 176.916 176.600 0.105 0.000 1.028 87 K CA -0.371 55.965 56.287 0.083 0.000 1.170 87 K CB -0.161 32.399 32.500 0.099 0.000 0.874 87 K HN 0.625 nan 8.250 nan 0.000 0.507 88 I N 2.346 122.981 120.570 0.108 0.000 2.919 88 I HA -0.193 3.983 4.170 0.009 0.000 0.303 88 I C -0.239 175.934 176.117 0.093 0.000 1.221 88 I CA 0.796 62.170 61.300 0.123 0.000 1.444 88 I CB 0.422 38.474 38.000 0.087 0.000 1.331 88 I HN 0.128 nan 8.210 nan 0.000 0.572 89 K N 4.911 125.367 120.400 0.094 0.000 2.211 89 K HA 0.491 4.816 4.320 0.009 0.000 0.237 89 K C -0.372 176.268 176.600 0.065 0.000 1.002 89 K CA -0.701 55.632 56.287 0.075 0.000 0.885 89 K CB 1.464 34.014 32.500 0.082 0.000 1.136 89 K HN 0.681 nan 8.250 nan 0.000 0.448 90 T N -2.511 112.078 114.554 0.059 0.000 2.945 90 T HA 0.259 4.614 4.350 0.009 0.000 0.286 90 T C -2.180 172.555 174.700 0.059 0.000 1.025 90 T CA -2.186 59.947 62.100 0.055 0.000 1.039 90 T CB 1.544 70.439 68.868 0.045 0.000 1.068 90 T HN 0.152 nan 8.240 nan 0.000 0.497 91 P HA -0.086 nan 4.420 nan 0.000 0.217 91 P C 1.357 178.693 177.300 0.061 0.000 1.148 91 P CA 1.057 64.195 63.100 0.063 0.000 0.828 91 P CB 0.119 31.854 31.700 0.058 0.000 0.783 92 K N 0.021 120.452 120.400 0.051 0.000 2.211 92 K HA -0.136 4.190 4.320 0.009 0.000 0.203 92 K C 1.454 178.086 176.600 0.053 0.000 1.050 92 K CA 1.132 57.447 56.287 0.047 0.000 0.945 92 K CB -0.111 32.411 32.500 0.037 0.000 0.732 92 K HN 0.166 nan 8.250 nan 0.000 0.451 93 E N -0.034 120.202 120.200 0.060 0.000 2.489 93 E HA 0.019 4.374 4.350 0.009 0.000 0.193 93 E C -0.577 176.078 176.600 0.092 0.000 1.057 93 E CA -0.191 56.248 56.400 0.066 0.000 0.866 93 E CB 0.757 30.495 29.700 0.063 0.000 0.916 93 E HN -0.011 nan 8.360 nan 0.000 0.500 94 V N 2.107 122.086 119.914 0.107 0.000 2.539 94 V HA 0.144 4.269 4.120 0.009 0.000 0.292 94 V C 0.009 176.200 176.094 0.163 0.000 1.045 94 V CA -0.837 61.563 62.300 0.167 0.000 0.945 94 V CB 1.467 33.386 31.823 0.160 0.000 0.993 94 V HN 0.101 nan 8.190 nan 0.000 0.464 95 N N 2.980 121.803 118.700 0.204 0.000 2.626 95 N HA 0.396 5.142 4.740 0.009 0.000 0.242 95 N C 0.743 176.365 175.510 0.187 0.000 1.005 95 N CA 0.133 53.257 53.050 0.124 0.000 0.905 95 N CB 1.568 40.077 38.487 0.036 0.000 1.128 95 N HN 0.706 nan 8.380 nan 0.000 0.512 96 A N 2.984 125.924 122.820 0.200 0.000 1.940 96 A HA -0.210 4.116 4.320 0.009 0.000 0.221 96 A C 1.390 179.089 177.584 0.192 0.000 1.190 96 A CA 1.765 53.950 52.037 0.248 0.000 0.647 96 A CB -0.349 18.735 19.000 0.139 0.000 0.821 96 A HN 0.727 nan 8.150 nan 0.000 0.457 97 D N 0.154 120.599 120.400 0.075 0.000 2.384 97 D HA -0.098 4.548 4.640 0.009 0.000 0.222 97 D C 0.409 176.675 176.300 -0.056 0.000 0.976 97 D CA 1.054 55.066 54.000 0.019 0.000 0.915 97 D CB -0.296 40.504 40.800 -0.000 0.000 0.896 97 D HN 0.471 nan 8.370 nan 0.000 0.523 98 D N -0.561 119.730 120.400 -0.182 0.000 2.340 98 D HA -0.019 4.626 4.640 0.009 0.000 0.220 98 D C 0.033 175.994 176.300 -0.565 0.000 1.039 98 D CA 0.255 54.003 54.000 -0.420 0.000 0.866 98 D CB 0.173 40.607 40.800 -0.610 0.000 0.913 98 D HN 0.282 nan 8.370 nan 0.000 0.523 99 Y N 0.262 120.580 120.300 0.030 0.000 2.446 99 Y HA 0.324 4.878 4.550 0.007 0.000 0.338 99 Y C 1.470 177.397 175.900 0.045 0.000 1.055 99 Y CA -0.688 57.431 58.100 0.033 0.000 1.101 99 Y CB 1.504 39.986 38.460 0.037 0.000 1.221 99 Y HN -0.329 nan 8.280 nan 0.000 0.460 100 Q N 1.369 121.296 119.800 0.212 0.000 2.392 100 Q HA 0.368 4.714 4.340 0.009 0.000 0.219 100 Q C -0.552 175.529 176.000 0.135 0.000 0.895 100 Q CA 0.594 56.493 55.803 0.160 0.000 0.929 100 Q CB 0.962 29.819 28.738 0.199 0.000 1.077 100 Q HN 0.555 nan 8.270 nan 0.000 0.532 101 I N 0.133 120.759 120.570 0.094 0.000 2.619 101 I HA 0.297 4.472 4.170 0.009 0.000 0.292 101 I C -1.439 174.672 176.117 -0.010 0.000 1.100 101 I CA -0.991 60.309 61.300 -0.000 0.000 1.043 101 I CB 2.080 39.937 38.000 -0.239 0.000 1.239 101 I HN -0.086 nan 8.210 nan 0.000 0.420 102 F N 7.566 127.477 119.950 -0.065 0.000 2.402 102 F HA 0.643 5.175 4.527 0.007 0.000 0.355 102 F C -0.487 175.288 175.800 -0.042 0.000 1.123 102 F CA -0.752 57.194 58.000 -0.091 0.000 1.021 102 F CB 1.497 40.473 39.000 -0.039 0.000 1.160 102 F HN 0.425 nan 8.300 nan 0.000 0.451 103 M N 6.786 126.139 119.600 -0.412 0.000 2.181 103 M HA 0.705 5.190 4.480 0.009 0.000 0.323 103 M C -1.502 174.645 176.300 -0.255 0.000 1.004 103 M CA -0.343 54.870 55.300 -0.145 0.000 0.941 103 M CB 1.483 34.096 32.600 0.021 0.000 1.579 103 M HN 0.577 nan 8.290 nan 0.000 0.427 104 A N 4.158 126.958 122.820 -0.034 0.000 2.280 104 A HA 0.662 4.987 4.320 0.009 0.000 0.320 104 A C -0.026 177.655 177.584 0.162 0.000 1.366 104 A CA -0.416 51.638 52.037 0.028 0.000 0.938 104 A CB -0.173 18.871 19.000 0.072 0.000 1.157 104 A HN 0.949 nan 8.150 nan 0.000 0.536 105 S N 2.044 117.860 115.700 0.193 0.000 2.655 105 S HA 0.835 5.310 4.470 0.009 0.000 0.265 105 S C 0.501 175.226 174.600 0.208 0.000 1.240 105 S CA 0.086 58.409 58.200 0.204 0.000 0.986 105 S CB 1.452 64.787 63.200 0.225 0.000 0.985 105 S HN 1.720 nan 8.310 nan 0.000 0.562 106 A N 0.213 123.121 122.820 0.147 0.000 4.069 106 A HA 1.026 5.352 4.320 0.009 0.000 0.188 106 A C 0.451 178.080 177.584 0.075 0.000 0.718 106 A CA -0.416 51.657 52.037 0.060 0.000 0.753 106 A CB 0.256 19.289 19.000 0.055 0.000 1.566 106 A HN 2.499 nan 8.150 nan 0.000 0.836 107 G N -2.831 105.989 108.800 0.034 0.000 2.375 107 G HA2 0.228 4.194 3.960 0.009 0.000 0.663 107 G HA3 0.228 4.194 3.960 0.009 0.000 0.663 107 G C -0.246 174.527 174.900 -0.212 0.000 1.391 107 G CA 0.244 45.394 45.100 0.082 0.000 0.949 107 G HN 1.034 nan 8.290 nan 0.000 0.646 108 H N 0.429 119.270 119.070 -0.382 0.000 2.518 108 H HA -0.018 4.544 4.556 0.009 0.000 0.292 108 H C 2.717 177.723 175.328 -0.538 0.000 1.068 108 H CA 2.746 58.336 56.048 -0.764 0.000 1.275 108 H CB 0.139 29.272 29.762 -1.048 0.000 1.375 108 H HN 0.779 nan 8.280 nan 0.000 0.563 109 G N -0.179 108.485 108.800 -0.227 0.000 2.450 109 G HA2 -0.330 3.635 3.960 0.009 0.000 0.220 109 G HA3 -0.330 3.635 3.960 0.009 0.000 0.220 109 G C 1.892 176.719 174.900 -0.122 0.000 1.130 109 G CA 1.474 46.541 45.100 -0.055 0.000 0.760 109 G HN 0.566 nan 8.290 nan 0.000 0.557 110 T N -0.128 114.214 114.554 -0.354 0.000 2.849 110 T HA -0.018 4.337 4.350 0.009 0.000 0.270 110 T C 2.319 176.821 174.700 -0.329 0.000 1.066 110 T CA 0.976 62.696 62.100 -0.633 0.000 1.130 110 T CB -0.295 68.064 68.868 -0.849 0.000 0.864 110 T HN 0.239 nan 8.240 nan 0.000 0.481 111 L N -1.041 120.004 121.223 -0.297 0.000 2.275 111 L HA 0.086 4.431 4.340 0.009 0.000 0.215 111 L C 2.211 178.821 176.870 -0.433 0.000 1.119 111 L CA 1.027 55.663 54.840 -0.341 0.000 0.790 111 L CB -0.562 41.219 42.059 -0.462 0.000 0.919 111 L HN 0.228 nan 8.230 nan 0.000 0.443 112 F N 0.236 119.962 119.950 -0.373 0.000 2.262 112 F HA -0.107 4.426 4.527 0.009 0.000 0.292 112 F C 2.397 178.103 175.800 -0.157 0.000 1.081 112 F CA 0.992 58.766 58.000 -0.377 0.000 1.355 112 F CB -0.204 38.266 39.000 -0.884 0.000 1.069 112 F HN 0.203 nan 8.300 nan 0.000 0.506 113 D N -2.034 118.426 120.400 0.100 0.000 2.422 113 D HA -0.100 4.546 4.640 0.009 0.000 0.218 113 D C 1.793 178.239 176.300 0.243 0.000 1.047 113 D CA 0.611 54.708 54.000 0.162 0.000 0.885 113 D CB -0.939 39.979 40.800 0.196 0.000 1.035 113 D HN 0.101 nan 8.370 nan 0.000 0.502 114 Y N 1.700 122.015 120.300 0.026 0.000 2.128 114 Y HA 0.010 4.565 4.550 0.009 0.000 0.284 114 Y C -0.449 175.452 175.900 0.001 0.000 1.154 114 Y CA 0.506 58.614 58.100 0.014 0.000 1.149 114 Y CB -1.928 36.526 38.460 -0.010 0.000 0.976 114 Y HN 0.144 nan 8.280 nan 0.000 0.505 115 P HA -0.146 nan 4.420 nan 0.000 0.219 115 P C 0.875 178.211 177.300 0.061 0.000 1.146 115 P CA 2.132 65.280 63.100 0.080 0.000 0.808 115 P CB -0.046 31.684 31.700 0.051 0.000 0.779 116 K N -1.257 119.187 120.400 0.073 0.000 2.358 116 K HA 0.304 4.629 4.320 0.009 0.000 0.197 116 K C 0.655 177.290 176.600 0.058 0.000 1.025 116 K CA -0.157 56.165 56.287 0.058 0.000 1.104 116 K CB 0.417 32.953 32.500 0.060 0.000 0.855 116 K HN -0.040 nan 8.250 nan 0.000 0.531 117 A N 1.728 124.588 122.820 0.067 0.000 3.063 117 A HA 0.073 4.398 4.320 0.009 0.000 0.263 117 A C 0.914 178.503 177.584 0.007 0.000 1.736 117 A CA 0.044 52.112 52.037 0.052 0.000 1.408 117 A CB -0.193 18.848 19.000 0.067 0.000 1.108 117 A HN 0.048 nan 8.150 nan 0.000 0.621 118 K N 1.211 121.616 120.400 0.008 0.000 2.074 118 K HA -0.208 4.117 4.320 0.009 0.000 0.209 118 K C 1.556 178.144 176.600 -0.020 0.000 1.048 118 K CA 2.222 58.502 56.287 -0.011 0.000 0.926 118 K CB -0.064 32.436 32.500 -0.001 0.000 0.713 118 K HN 0.804 nan 8.250 nan 0.000 0.444 119 D N 0.099 120.499 120.400 -0.001 0.000 2.144 119 D HA -0.186 4.459 4.640 0.009 0.000 0.199 119 D C 1.763 178.059 176.300 -0.008 0.000 0.984 119 D CA 1.151 55.152 54.000 0.003 0.000 0.834 119 D CB -0.535 40.279 40.800 0.024 0.000 0.955 119 D HN 0.215 nan 8.370 nan 0.000 0.465 120 L N -0.355 120.864 121.223 -0.007 0.000 2.156 120 L HA -0.083 4.262 4.340 0.009 0.000 0.208 120 L C 2.691 179.457 176.870 -0.174 0.000 1.095 120 L CA 0.929 55.765 54.840 -0.007 0.000 0.770 120 L CB -0.396 41.688 42.059 0.042 0.000 0.914 120 L HN 0.006 nan 8.230 nan 0.000 0.439 121 Q N -0.251 119.453 119.800 -0.161 0.000 2.119 121 Q HA -0.193 4.152 4.340 0.009 0.000 0.201 121 Q C 1.638 177.513 176.000 -0.208 0.000 0.972 121 Q CA 1.283 56.956 55.803 -0.217 0.000 0.847 121 Q CB -0.040 28.616 28.738 -0.138 0.000 0.903 121 Q HN 0.464 nan 8.270 nan 0.000 0.433 122 D N 0.711 121.034 120.400 -0.129 0.000 2.117 122 D HA -0.101 4.544 4.640 0.009 0.000 0.198 122 D C 1.872 178.111 176.300 -0.103 0.000 0.982 122 D CA 0.911 54.856 54.000 -0.092 0.000 0.828 122 D CB -0.045 40.728 40.800 -0.045 0.000 0.967 122 D HN 0.248 nan 8.370 nan 0.000 0.464 123 I N 1.206 121.710 120.570 -0.111 0.000 2.179 123 I HA -0.241 3.934 4.170 0.009 0.000 0.242 123 I C 2.532 178.520 176.117 -0.214 0.000 1.088 123 I CA 0.995 62.250 61.300 -0.075 0.000 1.357 123 I CB -0.228 37.789 38.000 0.029 0.000 1.051 123 I HN -0.087 nan 8.210 nan 0.000 0.409 124 A N -0.176 122.279 122.820 -0.607 0.000 1.877 124 A HA -0.251 4.075 4.320 0.009 0.000 0.216 124 A C 2.500 179.899 177.584 -0.307 0.000 1.186 124 A CA 2.253 53.776 52.037 -0.855 0.000 0.620 124 A CB -0.906 17.282 19.000 -1.353 0.000 0.822 124 A HN 0.387 nan 8.150 nan 0.000 0.443 125 S N -0.633 114.924 115.700 -0.238 0.000 2.370 125 S HA -0.237 4.239 4.470 0.009 0.000 0.226 125 S C 2.073 176.673 174.600 -0.001 0.000 1.033 125 S CA 2.004 60.142 58.200 -0.103 0.000 1.011 125 S CB -0.317 62.819 63.200 -0.107 0.000 0.852 125 S HN 0.651 nan 8.310 nan 0.000 0.457 126 E N 1.055 121.245 120.200 -0.017 0.000 2.072 126 E HA -0.037 4.318 4.350 0.009 0.000 0.191 126 E C 1.849 178.481 176.600 0.052 0.000 0.985 126 E CA 1.470 57.883 56.400 0.022 0.000 0.801 126 E CB -0.530 29.183 29.700 0.022 0.000 0.750 126 E HN 0.664 nan 8.360 nan 0.000 0.452 127 I N -0.122 120.488 120.570 0.067 0.000 2.264 127 I HA -0.268 3.908 4.170 0.009 0.000 0.248 127 I C 2.071 178.256 176.117 0.112 0.000 1.111 127 I CA 1.373 62.739 61.300 0.111 0.000 1.382 127 I CB -0.319 37.779 38.000 0.164 0.000 1.060 127 I HN 0.228 nan 8.210 nan 0.000 0.418 128 Y N 1.261 121.547 120.300 -0.024 0.000 2.263 128 Y HA -0.164 4.391 4.550 0.008 0.000 0.292 128 Y C 2.526 178.412 175.900 -0.024 0.000 1.130 128 Y CA 1.334 59.417 58.100 -0.028 0.000 1.179 128 Y CB -0.083 38.339 38.460 -0.065 0.000 0.998 128 Y HN 0.100 nan 8.280 nan 0.000 0.532 129 A N 0.179 123.048 122.820 0.082 0.000 2.015 129 A HA -0.161 4.164 4.320 0.009 0.000 0.219 129 A C 1.517 179.074 177.584 -0.045 0.000 1.163 129 A CA 1.585 53.627 52.037 0.009 0.000 0.646 129 A CB -0.512 18.511 19.000 0.038 0.000 0.806 129 A HN 0.538 nan 8.150 nan 0.000 0.448 130 N N -0.515 118.168 118.700 -0.028 0.000 2.370 130 N HA 0.201 4.946 4.740 0.009 0.000 0.198 130 N C 1.034 176.510 175.510 -0.056 0.000 1.156 130 N CA 0.938 53.971 53.050 -0.029 0.000 0.839 130 N CB 0.385 38.873 38.487 0.002 0.000 0.989 130 N HN 0.623 nan 8.380 nan 0.000 0.468 131 G N -0.817 107.911 108.800 -0.121 0.000 2.157 131 G HA2 -0.214 3.752 3.960 0.009 0.000 0.248 131 G HA3 -0.214 3.752 3.960 0.009 0.000 0.248 131 G C 0.548 175.385 174.900 -0.106 0.000 0.979 131 G CA 0.044 45.060 45.100 -0.140 0.000 0.650 131 G HN 0.621 nan 8.290 nan 0.000 0.529 132 G N -1.268 107.495 108.800 -0.062 0.000 2.535 132 G HA2 0.635 4.600 3.960 0.009 0.000 0.282 132 G HA3 0.635 4.600 3.960 0.009 0.000 0.282 132 G C -0.116 174.804 174.900 0.033 0.000 1.350 132 G CA 0.115 45.225 45.100 0.017 0.000 1.039 132 G HN 0.932 nan 8.290 nan 0.000 0.509 133 V N -0.721 119.258 119.914 0.109 0.000 2.581 133 V HA 0.482 4.608 4.120 0.009 0.000 0.303 133 V C -0.284 175.952 176.094 0.237 0.000 1.041 133 V CA -0.580 61.817 62.300 0.162 0.000 0.907 133 V CB 1.825 33.718 31.823 0.117 0.000 0.994 133 V HN 0.417 nan 8.190 nan 0.000 0.442 134 V N 3.634 123.720 119.914 0.286 0.000 2.409 134 V HA 0.867 4.992 4.120 0.009 0.000 0.291 134 V C 0.149 176.401 176.094 0.264 0.000 1.020 134 V CA -0.251 62.218 62.300 0.281 0.000 0.848 134 V CB 1.460 33.370 31.823 0.145 0.000 0.990 134 V HN 1.045 nan 8.190 nan 0.000 0.430 135 A N 4.121 127.121 122.820 0.300 0.000 2.454 135 A HA 1.052 5.378 4.320 0.009 0.000 0.302 135 A C -0.597 177.148 177.584 0.269 0.000 1.079 135 A CA -0.256 51.936 52.037 0.259 0.000 0.731 135 A CB 2.113 21.229 19.000 0.194 0.000 1.299 135 A HN 1.601 nan 8.150 nan 0.000 0.413 136 A N 0.358 123.315 122.820 0.229 0.000 2.566 136 A HA 0.722 5.047 4.320 0.009 0.000 0.297 136 A C -1.093 176.557 177.584 0.109 0.000 1.059 136 A CA -0.153 51.965 52.037 0.134 0.000 0.691 136 A CB 1.065 20.045 19.000 -0.033 0.000 1.282 136 A HN 2.147 nan 8.150 nan 0.000 0.401 140 G N 1.856 110.695 108.800 0.065 0.000 2.469 140 G HA2 -0.206 3.760 3.960 0.009 0.000 0.220 140 G HA3 -0.206 3.760 3.960 0.009 0.000 0.220 140 G C -0.863 173.950 174.900 -0.146 0.000 1.136 140 G CA 0.887 46.059 45.100 0.120 0.000 0.759 140 G HN 0.256 nan 8.290 nan 0.000 0.562 141 P HA 0.023 nan 4.420 nan 0.000 0.229 141 P C 1.828 178.887 177.300 -0.401 0.000 1.150 141 P CA 1.144 63.761 63.100 -0.805 0.000 0.765 141 P CB -0.052 31.534 31.700 -0.191 0.000 0.783 142 A N -0.703 122.057 122.820 -0.100 0.000 2.019 142 A HA -0.179 4.147 4.320 0.009 0.000 0.219 142 A C 2.055 179.664 177.584 0.041 0.000 1.164 142 A CA 1.273 53.330 52.037 0.033 0.000 0.644 142 A CB -1.287 17.759 19.000 0.077 0.000 0.805 142 A HN 0.186 nan 8.150 nan 0.000 0.449 143 M N -1.279 118.305 119.600 -0.028 0.000 2.557 143 M HA 0.009 4.494 4.480 0.009 0.000 0.259 143 M C 0.550 176.848 176.300 -0.003 0.000 1.086 143 M CA 0.940 56.196 55.300 -0.074 0.000 1.096 143 M CB -0.112 32.309 32.600 -0.298 0.000 1.424 143 M HN 0.388 nan 8.290 nan 0.000 0.488 144 F N -0.040 119.881 119.950 -0.049 0.000 2.661 144 F HA 0.022 4.553 4.527 0.008 0.000 0.298 144 F C 1.021 176.664 175.800 -0.261 0.000 1.137 144 F CA -0.045 57.870 58.000 -0.141 0.000 1.454 144 F CB -0.994 37.959 39.000 -0.077 0.000 1.103 144 F HN 0.035 nan 8.300 nan 0.000 0.577 145 D N 0.405 120.810 120.400 0.009 0.000 2.367 145 D HA 0.281 4.927 4.640 0.009 0.000 0.255 145 D C 1.314 177.491 176.300 -0.205 0.000 1.300 145 D CA 1.013 54.961 54.000 -0.087 0.000 0.959 145 D CB 0.094 40.976 40.800 0.137 0.000 1.064 145 D HN 0.472 nan 8.370 nan 0.000 0.509 146 G N 3.522 111.999 108.800 -0.538 0.000 2.179 146 G HA2 -0.221 3.745 3.960 0.009 0.000 0.220 146 G HA3 -0.221 3.745 3.960 0.009 0.000 0.220 146 G C 0.399 175.158 174.900 -0.235 0.000 0.990 146 G CA -0.173 44.757 45.100 -0.283 0.000 0.646 146 G HN 0.525 nan 8.290 nan 0.000 0.517 147 L N 2.615 123.677 121.223 -0.268 0.000 2.369 147 L HA 0.484 4.829 4.340 0.009 0.000 0.279 147 L C 0.080 176.811 176.870 -0.231 0.000 1.108 147 L CA 0.222 54.939 54.840 -0.205 0.000 0.852 147 L CB 0.706 42.672 42.059 -0.154 0.000 1.169 147 L HN 0.157 nan 8.230 nan 0.000 0.452 148 T N 2.677 117.127 114.554 -0.173 0.000 2.859 148 T HA 0.142 4.497 4.350 0.009 0.000 0.281 148 T C -0.362 174.262 174.700 -0.126 0.000 1.005 148 T CA -0.531 61.486 62.100 -0.138 0.000 1.025 148 T CB 1.456 70.273 68.868 -0.085 0.000 0.977 148 T HN 0.450 nan 8.240 nan 0.000 0.458 149 D N 2.030 122.368 120.400 -0.105 0.000 2.352 149 D HA 0.065 4.711 4.640 0.009 0.000 0.245 149 D C 1.156 177.452 176.300 -0.006 0.000 1.224 149 D CA -0.175 53.794 54.000 -0.051 0.000 0.879 149 D CB 0.819 41.605 40.800 -0.023 0.000 1.057 149 D HN 0.543 nan 8.370 nan 0.000 0.491 150 K N 3.945 124.350 120.400 0.009 0.000 2.173 150 K HA -0.231 4.094 4.320 0.009 0.000 0.207 150 K C 1.644 178.252 176.600 0.015 0.000 1.046 150 K CA 1.268 57.560 56.287 0.009 0.000 0.929 150 K CB 0.190 32.699 32.500 0.015 0.000 0.720 150 K HN 0.298 nan 8.250 nan 0.000 0.453 151 K N -0.303 120.115 120.400 0.030 0.000 2.186 151 K HA -0.068 4.257 4.320 0.009 0.000 0.202 151 K C 1.748 178.357 176.600 0.015 0.000 1.052 151 K CA 1.628 57.928 56.287 0.021 0.000 0.965 151 K CB 0.153 32.668 32.500 0.025 0.000 0.746 151 K HN 0.344 nan 8.250 nan 0.000 0.457 152 T N -4.396 110.168 114.554 0.017 0.000 3.023 152 T HA 0.230 4.585 4.350 0.009 0.000 0.249 152 T C 1.425 176.127 174.700 0.004 0.000 1.050 152 T CA 0.661 62.767 62.100 0.010 0.000 1.088 152 T CB 0.537 69.413 68.868 0.012 0.000 0.946 152 T HN 0.326 nan 8.240 nan 0.000 0.480 153 G N 1.833 110.632 108.800 -0.002 0.000 2.199 153 G HA2 -0.208 3.758 3.960 0.009 0.000 0.254 153 G HA3 -0.208 3.758 3.960 0.009 0.000 0.254 153 G C 0.264 175.160 174.900 -0.007 0.000 0.982 153 G CA -0.121 44.976 45.100 -0.006 0.000 0.632 153 G HN 0.626 nan 8.290 nan 0.000 0.529 154 R N 0.577 121.072 120.500 -0.008 0.000 2.549 154 R HA 0.508 4.853 4.340 0.009 0.000 0.267 154 R C -2.536 173.745 176.300 -0.032 0.000 1.045 154 R CA -2.357 53.741 56.100 -0.003 0.000 1.115 154 R CB -0.322 29.980 30.300 0.003 0.000 1.121 154 R HN 0.073 nan 8.270 nan 0.000 0.543 155 P HA 0.006 nan 4.420 nan 0.000 0.265 155 P C 0.880 178.096 177.300 -0.141 0.000 1.193 155 P CA 0.167 63.212 63.100 -0.092 0.000 0.765 155 P CB 0.452 32.159 31.700 0.013 0.000 0.823 156 L N 4.338 125.417 121.223 -0.241 0.000 2.187 156 L HA -0.150 4.195 4.340 0.009 0.000 0.213 156 L C 1.612 178.275 176.870 -0.346 0.000 1.100 156 L CA 1.574 56.211 54.840 -0.338 0.000 0.765 156 L CB -0.289 41.465 42.059 -0.507 0.000 0.904 156 L HN 0.428 nan 8.230 nan 0.000 0.437 157 I N -3.601 116.782 120.570 -0.311 0.000 3.883 157 I HA 0.090 4.266 4.170 0.009 0.000 0.326 157 I C 0.860 176.926 176.117 -0.086 0.000 1.283 157 I CA -0.303 60.846 61.300 -0.252 0.000 1.161 157 I CB -0.346 37.488 38.000 -0.276 0.000 1.012 157 I HN 0.106 nan 8.210 nan 0.000 0.421 158 E N 2.510 122.684 120.200 -0.043 0.000 2.417 158 E HA 0.202 4.557 4.350 0.009 0.000 0.261 158 E C 1.266 177.864 176.600 -0.003 0.000 1.000 158 E CA 0.904 57.311 56.400 0.011 0.000 0.919 158 E CB 0.219 29.935 29.700 0.027 0.000 0.955 158 E HN 0.582 nan 8.360 nan 0.000 0.455 159 G N 3.909 112.715 108.800 0.010 0.000 2.162 159 G HA2 -0.238 3.728 3.960 0.009 0.000 0.260 159 G HA3 -0.238 3.728 3.960 0.009 0.000 0.260 159 G C -0.067 174.832 174.900 -0.001 0.000 0.976 159 G CA 0.317 45.422 45.100 0.007 0.000 0.655 159 G HN 0.455 nan 8.290 nan 0.000 0.533 160 K N 0.290 120.682 120.400 -0.012 0.000 2.166 160 K HA 0.681 5.006 4.320 0.009 0.000 0.245 160 K C -0.195 176.401 176.600 -0.007 0.000 0.967 160 K CA -0.555 55.719 56.287 -0.022 0.000 0.863 160 K CB 1.713 34.173 32.500 -0.066 0.000 1.107 160 K HN 0.081 nan 8.250 nan 0.000 0.436 161 S N 1.702 117.396 115.700 -0.010 0.000 2.462 161 S HA 0.609 5.084 4.470 0.009 0.000 0.294 161 S C 0.185 174.778 174.600 -0.013 0.000 1.144 161 S CA -0.779 57.416 58.200 -0.007 0.000 1.088 161 S CB 0.221 63.410 63.200 -0.017 0.000 1.009 161 S HN 0.554 nan 8.310 nan 0.000 0.484 162 I N -0.496 120.075 120.570 0.003 0.000 3.191 162 I HA 0.807 4.982 4.170 0.009 0.000 0.313 162 I C -0.490 175.593 176.117 -0.057 0.000 1.193 162 I CA -0.683 60.632 61.300 0.026 0.000 0.968 162 I CB 2.151 40.236 38.000 0.141 0.000 1.262 162 I HN 0.493 nan 8.210 nan 0.000 0.456 163 T N 0.414 114.950 114.554 -0.031 0.000 2.742 163 T HA 0.956 5.311 4.350 0.009 0.000 0.282 163 T C -0.490 174.306 174.700 0.160 0.000 1.025 163 T CA -0.156 61.849 62.100 -0.158 0.000 1.020 163 T CB 1.717 70.522 68.868 -0.106 0.000 1.317 163 T HN 1.496 nan 8.240 nan 0.000 0.538 164 G N 0.195 109.148 108.800 0.256 0.000 2.324 164 G HA2 0.353 4.319 3.960 0.009 0.000 0.293 164 G HA3 0.353 4.319 3.960 0.009 0.000 0.293 164 G C -1.556 173.476 174.900 0.221 0.000 1.297 164 G CA -0.899 44.353 45.100 0.253 0.000 0.853 164 G HN 0.723 nan 8.290 nan 0.000 0.535 165 F N 2.193 122.091 119.950 -0.088 0.000 2.629 165 F HA 0.409 4.941 4.527 0.009 0.000 0.377 165 F C 1.701 177.444 175.800 -0.095 0.000 1.101 165 F CA 1.078 58.958 58.000 -0.199 0.000 1.301 165 F CB 0.810 39.406 39.000 -0.674 0.000 1.062 165 F HN 0.615 nan 8.300 nan 0.000 0.583 166 T N 1.645 115.905 114.554 -0.491 0.000 2.904 166 T HA 0.150 4.505 4.350 0.009 0.000 0.290 166 T C 0.839 175.449 174.700 -0.149 0.000 1.018 166 T CA -0.821 61.113 62.100 -0.278 0.000 1.075 166 T CB 1.189 69.848 68.868 -0.348 0.000 0.986 166 T HN 0.577 nan 8.240 nan 0.000 0.523 167 D N 0.777 121.113 120.400 -0.105 0.000 2.117 167 D HA -0.103 4.543 4.640 0.009 0.000 0.197 167 D C 2.168 178.476 176.300 0.012 0.000 0.987 167 D CA 0.772 54.767 54.000 -0.009 0.000 0.829 167 D CB -0.459 40.309 40.800 -0.052 0.000 0.961 167 D HN 0.408 nan 8.370 nan 0.000 0.460 168 V N 0.716 120.588 119.914 -0.070 0.000 2.469 168 V HA -0.154 3.971 4.120 0.009 0.000 0.251 168 V C 2.122 178.186 176.094 -0.050 0.000 1.064 168 V CA 2.417 64.678 62.300 -0.064 0.000 1.066 168 V CB -0.659 31.091 31.823 -0.122 0.000 0.667 168 V HN 0.260 nan 8.190 nan 0.000 0.461 169 G N -0.682 108.005 108.800 -0.189 0.000 2.418 169 G HA2 -0.215 3.751 3.960 0.009 0.000 0.217 169 G HA3 -0.215 3.751 3.960 0.009 0.000 0.217 169 G C 1.417 176.605 174.900 0.481 0.000 1.158 169 G CA 0.808 45.825 45.100 -0.139 0.000 0.771 169 G HN 0.562 nan 8.290 nan 0.000 0.545 170 E N 0.520 121.035 120.200 0.524 0.000 2.110 170 E HA -0.095 4.260 4.350 0.009 0.000 0.193 170 E C 2.708 179.511 176.600 0.338 0.000 0.988 170 E CA 1.433 58.154 56.400 0.535 0.000 0.804 170 E CB -0.747 29.207 29.700 0.422 0.000 0.745 170 E HN 0.353 nan 8.360 nan 0.000 0.458 171 T N 1.839 116.532 114.554 0.232 0.000 2.777 171 T HA -0.035 4.321 4.350 0.009 0.000 0.266 171 T C 2.153 176.968 174.700 0.192 0.000 1.040 171 T CA 0.713 62.912 62.100 0.166 0.000 1.141 171 T CB -0.185 68.744 68.868 0.103 0.000 0.868 171 T HN 0.099 nan 8.240 nan 0.000 0.444 172 I N 0.813 121.525 120.570 0.237 0.000 2.264 172 I HA -0.153 4.022 4.170 0.009 0.000 0.248 172 I C 2.295 178.600 176.117 0.313 0.000 1.111 172 I CA 1.369 62.837 61.300 0.280 0.000 1.382 172 I CB -0.319 37.918 38.000 0.395 0.000 1.060 172 I HN 0.259 nan 8.210 nan 0.000 0.418 173 M N -0.122 119.713 119.600 0.391 0.000 2.595 173 M HA 0.110 4.595 4.480 0.009 0.000 0.248 173 M C 1.409 177.857 176.300 0.246 0.000 1.119 173 M CA 0.775 56.286 55.300 0.351 0.000 1.079 173 M CB 0.085 32.973 32.600 0.481 0.000 1.472 173 M HN 0.440 nan 8.290 nan 0.000 0.501 174 G N 1.078 109.999 108.800 0.203 0.000 2.179 174 G HA2 -0.229 3.737 3.960 0.009 0.000 0.257 174 G HA3 -0.229 3.737 3.960 0.009 0.000 0.257 174 G C 0.544 175.500 174.900 0.092 0.000 1.010 174 G CA 0.449 45.627 45.100 0.130 0.000 0.736 174 G HN 0.548 nan 8.290 nan 0.000 0.513 175 V N -1.946 118.040 119.914 0.121 0.000 3.621 175 V HA 0.206 4.331 4.120 0.009 0.000 0.285 175 V C 2.065 178.181 176.094 0.038 0.000 1.346 175 V CA 1.302 63.611 62.300 0.015 0.000 1.104 175 V CB 0.272 32.098 31.823 0.005 0.000 0.913 175 V HN 0.392 nan 8.190 nan 0.000 0.432 176 D N 2.715 123.172 120.400 0.096 0.000 2.178 176 D HA -0.223 4.423 4.640 0.009 0.000 0.201 176 D C 2.042 178.361 176.300 0.033 0.000 0.980 176 D CA 1.849 55.901 54.000 0.086 0.000 0.842 176 D CB -0.394 40.463 40.800 0.095 0.000 0.948 176 D HN 0.686 nan 8.370 nan 0.000 0.472 177 S N 0.633 116.339 115.700 0.010 0.000 2.406 177 S HA -0.043 4.432 4.470 0.009 0.000 0.228 177 S C 2.379 176.955 174.600 -0.041 0.000 1.020 177 S CA 0.202 58.395 58.200 -0.011 0.000 0.965 177 S CB -0.701 62.493 63.200 -0.010 0.000 0.798 177 S HN 0.289 nan 8.310 nan 0.000 0.488 178 I N 1.584 122.102 120.570 -0.087 0.000 2.252 178 I HA -0.114 4.062 4.170 0.009 0.000 0.245 178 I C 2.368 178.435 176.117 -0.082 0.000 1.102 178 I CA 1.056 62.265 61.300 -0.151 0.000 1.385 178 I CB -0.440 37.326 38.000 -0.390 0.000 1.064 178 I HN 0.269 nan 8.210 nan 0.000 0.414 179 L N 0.608 121.810 121.223 -0.035 0.000 2.046 179 L HA -0.230 4.116 4.340 0.009 0.000 0.208 179 L C 2.625 179.478 176.870 -0.028 0.000 1.077 179 L CA 1.463 56.299 54.840 -0.006 0.000 0.747 179 L CB -0.648 41.439 42.059 0.046 0.000 0.896 179 L HN 0.234 nan 8.230 nan 0.000 0.432 180 K N 0.456 120.847 120.400 -0.016 0.000 2.057 180 K HA -0.162 4.164 4.320 0.009 0.000 0.207 180 K C 2.177 178.765 176.600 -0.021 0.000 1.049 180 K CA 1.302 57.580 56.287 -0.016 0.000 0.931 180 K CB -0.082 32.414 32.500 -0.007 0.000 0.714 180 K HN 0.257 nan 8.250 nan 0.000 0.440 181 A N 1.199 124.006 122.820 -0.023 0.000 1.972 181 A HA -0.140 4.185 4.320 0.009 0.000 0.219 181 A C 1.534 179.112 177.584 -0.011 0.000 1.169 181 A CA 1.492 53.519 52.037 -0.017 0.000 0.635 181 A CB -0.192 18.796 19.000 -0.021 0.000 0.810 181 A HN 0.293 nan 8.150 nan 0.000 0.446 182 K N -0.960 119.428 120.400 -0.019 0.000 2.417 182 K HA 0.073 4.398 4.320 0.009 0.000 0.196 182 K C 0.156 176.717 176.600 -0.066 0.000 1.023 182 K CA 0.220 56.496 56.287 -0.019 0.000 1.122 182 K CB 0.071 32.570 32.500 -0.001 0.000 0.850 182 K HN 0.418 nan 8.250 nan 0.000 0.521 183 N N 1.580 120.246 118.700 -0.057 0.000 2.714 183 N HA -0.180 4.566 4.740 0.009 0.000 0.253 183 N C -1.341 174.108 175.510 -0.102 0.000 1.024 183 N CA 0.517 53.531 53.050 -0.060 0.000 0.726 183 N CB -1.231 37.233 38.487 -0.040 0.000 0.908 183 N HN 0.190 nan 8.380 nan 0.000 0.542 184 L N -0.243 120.903 121.223 -0.129 0.000 2.331 184 L HA 0.812 5.157 4.340 0.009 0.000 0.275 184 L C 0.732 177.547 176.870 -0.091 0.000 1.022 184 L CA -0.874 53.859 54.840 -0.180 0.000 0.812 184 L CB 1.761 43.639 42.059 -0.300 0.000 1.257 184 L HN 0.262 nan 8.230 nan 0.000 0.435 185 A N 1.005 123.782 122.820 -0.072 0.000 2.312 185 A HA 0.680 5.005 4.320 0.009 0.000 0.326 185 A C 0.135 177.724 177.584 0.008 0.000 1.172 185 A CA -0.457 51.567 52.037 -0.021 0.000 0.821 185 A CB 1.022 20.020 19.000 -0.003 0.000 1.166 185 A HN 0.744 nan 8.150 nan 0.000 0.493 186 T N -0.705 113.867 114.554 0.030 0.000 2.788 186 T HA 0.333 4.689 4.350 0.009 0.000 0.280 186 T C 1.238 175.965 174.700 0.045 0.000 0.984 186 T CA 0.000 62.142 62.100 0.069 0.000 0.972 186 T CB 0.581 69.486 68.868 0.063 0.000 1.039 186 T HN 0.408 nan 8.240 nan 0.000 0.530 187 V N 1.160 121.102 119.914 0.047 0.000 2.343 187 V HA -0.133 3.992 4.120 0.009 0.000 0.247 187 V C 2.832 178.898 176.094 -0.046 0.000 1.051 187 V CA 2.037 64.356 62.300 0.031 0.000 1.036 187 V CB -0.980 30.872 31.823 0.047 0.000 0.654 187 V HN 0.924 nan 8.190 nan 0.000 0.451 188 E N -0.319 119.747 120.200 -0.223 0.000 2.204 188 E HA -0.212 4.144 4.350 0.009 0.000 0.194 188 E C 1.883 178.410 176.600 -0.122 0.000 0.989 188 E CA 1.208 57.400 56.400 -0.347 0.000 0.824 188 E CB -0.154 29.237 29.700 -0.515 0.000 0.756 188 E HN 0.628 nan 8.360 nan 0.000 0.477 189 D N 0.343 120.707 120.400 -0.061 0.000 2.097 189 D HA -0.122 4.524 4.640 0.009 0.000 0.197 189 D C 2.115 178.422 176.300 0.012 0.000 0.984 189 D CA 0.823 54.808 54.000 -0.025 0.000 0.826 189 D CB -0.214 40.578 40.800 -0.012 0.000 0.973 189 D HN 0.024 nan 8.370 nan 0.000 0.460 190 V N 1.622 121.579 119.914 0.072 0.000 2.343 190 V HA -0.232 3.893 4.120 0.009 0.000 0.247 190 V C 2.569 178.798 176.094 0.224 0.000 1.051 190 V CA 1.784 64.196 62.300 0.187 0.000 1.036 190 V CB -0.842 31.120 31.823 0.233 0.000 0.654 190 V HN 0.170 nan 8.190 nan 0.000 0.451 191 A N -0.183 122.741 122.820 0.173 0.000 1.883 191 A HA -0.285 4.040 4.320 0.009 0.000 0.217 191 A C 2.376 180.030 177.584 0.116 0.000 1.186 191 A CA 2.291 54.440 52.037 0.187 0.000 0.624 191 A CB -0.521 18.605 19.000 0.211 0.000 0.822 191 A HN 0.514 nan 8.150 nan 0.000 0.444 192 K N -0.078 120.352 120.400 0.049 0.000 2.026 192 K HA -0.204 4.122 4.320 0.009 0.000 0.208 192 K C 2.195 178.766 176.600 -0.048 0.000 1.048 192 K CA 1.855 58.145 56.287 0.005 0.000 0.929 192 K CB -0.239 32.249 32.500 -0.021 0.000 0.713 192 K HN 0.446 nan 8.250 nan 0.000 0.439 193 K N -0.341 119.991 120.400 -0.114 0.000 2.063 193 K HA -0.174 4.151 4.320 0.009 0.000 0.208 193 K C 1.006 177.333 176.600 -0.455 0.000 1.048 193 K CA 1.596 57.686 56.287 -0.329 0.000 0.928 193 K CB -0.097 32.100 32.500 -0.506 0.000 0.713 193 K HN 0.186 nan 8.250 nan 0.000 0.442 194 Y N -0.027 120.286 120.300 0.023 0.000 2.583 194 Y HA 0.262 4.818 4.550 0.010 0.000 0.294 194 Y C 0.950 176.853 175.900 0.005 0.000 1.170 194 Y CA 0.117 58.224 58.100 0.013 0.000 1.265 194 Y CB 0.623 39.092 38.460 0.015 0.000 1.119 194 Y HN 0.321 nan 8.280 nan 0.000 0.522 195 G N 0.310 109.154 108.800 0.074 0.000 2.198 195 G HA2 -0.180 3.786 3.960 0.009 0.000 0.260 195 G HA3 -0.180 3.786 3.960 0.009 0.000 0.260 195 G C 0.268 175.207 174.900 0.065 0.000 1.025 195 G CA 0.138 45.272 45.100 0.056 0.000 0.769 195 G HN 0.664 nan 8.290 nan 0.000 0.507 196 A N -0.539 122.336 122.820 0.090 0.000 2.293 196 A HA 0.774 5.100 4.320 0.009 0.000 0.302 196 A C 0.470 178.111 177.584 0.096 0.000 1.119 196 A CA 0.000 52.087 52.037 0.082 0.000 0.823 196 A CB 0.813 19.875 19.000 0.104 0.000 1.097 196 A HN 0.610 nan 8.150 nan 0.000 0.491 197 K N 1.492 121.940 120.400 0.080 0.000 2.264 197 K HA 0.299 4.625 4.320 0.009 0.000 0.277 197 K C -1.498 175.172 176.600 0.118 0.000 1.067 197 K CA -0.233 56.106 56.287 0.086 0.000 0.900 197 K CB 0.369 32.896 32.500 0.046 0.000 1.124 197 K HN 0.674 nan 8.250 nan 0.000 0.469 198 Y N 5.732 126.057 120.300 0.042 0.000 2.336 198 Y HA 0.280 4.835 4.550 0.009 0.000 0.335 198 Y C -1.095 174.834 175.900 0.049 0.000 1.046 198 Y CA -0.462 57.669 58.100 0.052 0.000 1.198 198 Y CB 0.589 39.077 38.460 0.047 0.000 1.182 198 Y HN 0.445 nan 8.280 nan 0.000 0.502 199 L N 7.131 128.037 121.223 -0.529 0.000 2.325 199 L HA 0.695 5.041 4.340 0.009 0.000 0.281 199 L C -0.118 176.455 176.870 -0.495 0.000 1.004 199 L CA -0.950 53.701 54.840 -0.315 0.000 0.823 199 L CB 1.366 43.366 42.059 -0.099 0.000 1.236 199 L HN 0.757 nan 8.230 nan 0.000 0.415 200 A N 5.664 128.305 122.820 -0.299 0.000 2.279 200 A HA 0.862 5.187 4.320 0.009 0.000 0.303 200 A C -2.341 174.995 177.584 -0.412 0.000 1.108 200 A CA -1.262 50.632 52.037 -0.240 0.000 0.830 200 A CB 0.312 19.313 19.000 0.003 0.000 1.106 200 A HN 0.482 nan 8.150 nan 0.000 0.493 201 P HA 0.269 nan 4.420 nan 0.000 0.278 201 P C 0.739 177.736 177.300 -0.507 0.000 1.266 201 P CA -0.439 62.105 63.100 -0.926 0.000 0.807 201 P CB 0.966 32.319 31.700 -0.579 0.000 1.094 202 V N 0.148 119.803 119.914 -0.432 0.000 2.307 202 V HA -0.022 4.104 4.120 0.009 0.000 0.245 202 V C 1.486 177.448 176.094 -0.220 0.000 1.045 202 V CA 2.317 64.466 62.300 -0.251 0.000 1.024 202 V CB -1.128 30.589 31.823 -0.176 0.000 0.651 202 V HN 0.819 nan 8.190 nan 0.000 0.449 203 G N -0.869 107.791 108.800 -0.232 0.000 2.448 203 G HA2 0.500 4.465 3.960 0.009 0.000 0.324 203 G HA3 0.500 4.465 3.960 0.009 0.000 0.324 203 G C -1.745 172.928 174.900 -0.378 0.000 1.203 203 G CA -0.846 44.106 45.100 -0.246 0.000 0.954 203 G HN 0.127 nan 8.290 nan 0.000 0.480 204 P HA -0.092 nan 4.420 nan 0.000 0.221 204 P C 0.278 177.012 177.300 -0.944 0.000 1.145 204 P CA 1.153 63.650 63.100 -1.005 0.000 0.795 204 P CB 0.182 30.984 31.700 -1.497 0.000 0.775 205 W N -0.195 121.071 121.300 -0.057 0.000 3.132 205 W HA 0.202 4.867 4.660 0.009 0.000 0.364 205 W C 0.054 176.586 176.519 0.023 0.000 1.129 205 W CA -0.918 56.429 57.345 0.003 0.000 1.815 205 W CB -0.109 29.386 29.460 0.058 0.000 1.099 205 W HN -0.216 nan 8.180 nan 0.000 0.605 206 D N 1.400 121.855 120.400 0.092 0.000 2.382 206 D HA -0.046 4.600 4.640 0.009 0.000 0.240 206 D C -0.110 176.272 176.300 0.137 0.000 1.146 206 D CA 0.293 54.349 54.000 0.093 0.000 0.897 206 D CB 0.744 41.545 40.800 0.003 0.000 1.197 206 D HN -0.145 nan 8.370 nan 0.000 0.432 207 D N 1.110 121.600 120.400 0.150 0.000 2.342 207 D HA 0.057 4.702 4.640 0.009 0.000 0.260 207 D C -1.351 175.077 176.300 0.212 0.000 1.278 207 D CA 0.139 54.236 54.000 0.161 0.000 0.910 207 D CB -0.451 40.431 40.800 0.138 0.000 1.079 207 D HN 0.317 nan 8.370 nan 0.000 0.496 208 Y N 2.251 122.562 120.300 0.018 0.000 2.441 208 Y HA 0.394 4.949 4.550 0.009 0.000 0.334 208 Y C -1.044 174.848 175.900 -0.013 0.000 1.061 208 Y CA -0.478 57.616 58.100 -0.011 0.000 1.032 208 Y CB 1.355 39.790 38.460 -0.042 0.000 1.266 208 Y HN 0.413 nan 8.280 nan 0.000 0.441 209 S N 5.361 120.811 115.700 -0.416 0.000 2.607 209 S HA 0.795 5.271 4.470 0.009 0.000 0.273 209 S C -1.553 172.781 174.600 -0.443 0.000 1.148 209 S CA -0.868 57.142 58.200 -0.317 0.000 0.833 209 S CB 2.209 65.326 63.200 -0.139 0.000 1.130 209 S HN 0.571 nan 8.310 nan 0.000 0.470 210 I N 0.814 121.226 120.570 -0.263 0.000 2.647 210 I HA 0.470 4.645 4.170 0.009 0.000 0.295 210 I C -0.915 175.143 176.117 -0.099 0.000 1.078 210 I CA -0.554 60.619 61.300 -0.211 0.000 1.048 210 I CB 2.810 40.695 38.000 -0.191 0.000 1.239 210 I HN 0.673 nan 8.210 nan 0.000 0.421 211 T N 2.792 117.298 114.554 -0.079 0.000 2.864 211 T HA 0.204 4.560 4.350 0.009 0.000 0.310 211 T C -0.845 173.841 174.700 -0.023 0.000 1.040 211 T CA -0.331 61.749 62.100 -0.034 0.000 0.977 211 T CB 0.627 69.478 68.868 -0.029 0.000 0.976 211 T HN 0.407 nan 8.240 nan 0.000 0.459 212 D N 2.806 123.202 120.400 -0.007 0.000 2.477 212 D HA 0.501 5.146 4.640 0.009 0.000 0.239 212 D C 1.144 177.458 176.300 0.022 0.000 1.102 212 D CA 0.621 54.620 54.000 -0.002 0.000 0.901 212 D CB 0.184 40.979 40.800 -0.009 0.000 1.026 212 D HN 0.737 nan 8.370 nan 0.000 0.515 213 G N 4.692 113.502 108.800 0.018 0.000 2.557 213 G HA2 -0.338 3.627 3.960 0.009 0.000 0.292 213 G HA3 -0.338 3.627 3.960 0.009 0.000 0.292 213 G C 0.761 175.685 174.900 0.040 0.000 1.162 213 G CA 0.098 45.213 45.100 0.025 0.000 0.964 213 G HN 0.542 nan 8.290 nan 0.000 0.541 214 R N -0.305 120.242 120.500 0.078 0.000 2.552 214 R HA 0.431 4.776 4.340 0.009 0.000 0.314 214 R C -0.124 176.309 176.300 0.222 0.000 1.041 214 R CA -0.250 55.915 56.100 0.108 0.000 1.076 214 R CB 0.386 30.687 30.300 0.002 0.000 1.290 214 R HN 0.317 nan 8.270 nan 0.000 0.563 215 L N 1.048 122.365 121.223 0.157 0.000 2.294 215 L HA 0.398 4.744 4.340 0.009 0.000 0.283 215 L C -0.972 175.937 176.870 0.066 0.000 1.015 215 L CA -0.702 54.191 54.840 0.087 0.000 0.831 215 L CB 1.701 43.736 42.059 -0.040 0.000 1.217 215 L HN -0.246 nan 8.230 nan 0.000 0.420 216 V N 3.755 123.732 119.914 0.105 0.000 2.555 216 V HA 0.793 4.918 4.120 0.009 0.000 0.302 216 V C 0.020 176.193 176.094 0.132 0.000 1.038 216 V CA -0.257 62.096 62.300 0.088 0.000 0.887 216 V CB 1.985 33.856 31.823 0.080 0.000 0.991 216 V HN 0.880 nan 8.190 nan 0.000 0.434 217 T N 0.918 115.524 114.554 0.087 0.000 2.903 217 T HA 0.869 5.224 4.350 0.009 0.000 0.299 217 T C -0.225 174.502 174.700 0.046 0.000 1.093 217 T CA -0.554 61.617 62.100 0.118 0.000 1.002 217 T CB 2.101 71.073 68.868 0.173 0.000 1.127 217 T HN 1.020 nan 8.240 nan 0.000 0.488 218 G N -0.038 108.804 108.800 0.069 0.000 2.574 218 G HA2 0.550 4.515 3.960 0.009 0.000 0.299 218 G HA3 0.550 4.515 3.960 0.009 0.000 0.299 218 G C 0.238 175.191 174.900 0.089 0.000 1.298 218 G CA -0.785 44.347 45.100 0.055 0.000 0.952 218 G HN 0.681 nan 8.290 nan 0.000 0.477 219 V N 0.733 120.710 119.914 0.104 0.000 2.535 219 V HA 0.127 4.252 4.120 0.009 0.000 0.246 219 V C 1.164 177.332 176.094 0.124 0.000 1.045 219 V CA 1.684 64.046 62.300 0.103 0.000 1.058 219 V CB -1.005 30.868 31.823 0.083 0.000 0.689 219 V HN 0.867 nan 8.190 nan 0.000 0.461 220 N N -1.837 116.944 118.700 0.136 0.000 3.449 220 N HA 0.200 4.946 4.740 0.009 0.000 0.312 220 N C -2.795 172.755 175.510 0.067 0.000 1.557 220 N CA -1.202 51.948 53.050 0.167 0.000 0.864 220 N CB 1.197 39.840 38.487 0.260 0.000 1.799 220 N HN -0.296 nan 8.380 nan 0.000 0.554 221 P HA -0.105 nan 4.420 nan 0.000 0.216 221 P C 1.209 178.583 177.300 0.124 0.000 1.150 221 P CA 2.265 65.312 63.100 -0.088 0.000 0.837 221 P CB -0.149 31.364 31.700 -0.312 0.000 0.786 222 A N -1.011 121.915 122.820 0.177 0.000 2.121 222 A HA -0.084 4.242 4.320 0.009 0.000 0.218 222 A C 1.992 179.689 177.584 0.189 0.000 1.154 222 A CA 1.605 53.767 52.037 0.208 0.000 0.679 222 A CB -1.054 18.073 19.000 0.210 0.000 0.795 222 A HN 0.153 nan 8.150 nan 0.000 0.458 223 S N -0.693 115.104 115.700 0.160 0.000 2.556 223 S HA 0.359 4.835 4.470 0.009 0.000 0.216 223 S C 1.919 176.590 174.600 0.119 0.000 0.970 223 S CA 0.362 58.641 58.200 0.131 0.000 0.912 223 S CB 0.194 63.461 63.200 0.111 0.000 0.790 223 S HN 0.720 nan 8.310 nan 0.000 0.504 224 A N 2.018 124.933 122.820 0.157 0.000 1.883 224 A HA -0.222 4.103 4.320 0.009 0.000 0.217 224 A C 1.865 179.528 177.584 0.132 0.000 1.186 224 A CA 2.225 54.353 52.037 0.153 0.000 0.624 224 A CB -1.012 18.100 19.000 0.188 0.000 0.822 224 A HN 0.626 nan 8.150 nan 0.000 0.444 225 H N 0.983 120.111 119.070 0.096 0.000 2.321 225 H HA -0.126 4.435 4.556 0.009 0.000 0.300 225 H C 2.389 177.688 175.328 -0.048 0.000 1.087 225 H CA 2.708 58.751 56.048 -0.008 0.000 1.319 225 H CB -0.315 29.416 29.762 -0.051 0.000 1.379 225 H HN 0.510 nan 8.280 nan 0.000 0.501 226 S N -1.227 114.373 115.700 -0.167 0.000 2.382 226 S HA -0.181 4.294 4.470 0.009 0.000 0.228 226 S C 2.146 176.639 174.600 -0.178 0.000 1.027 226 S CA 1.533 59.605 58.200 -0.215 0.000 0.991 226 S CB -0.830 62.340 63.200 -0.049 0.000 0.823 226 S HN 0.531 nan 8.310 nan 0.000 0.469 227 T N 2.558 117.054 114.554 -0.097 0.000 2.746 227 T HA 0.111 4.467 4.350 0.009 0.000 0.267 227 T C 2.234 176.880 174.700 -0.089 0.000 1.039 227 T CA 1.363 63.431 62.100 -0.053 0.000 1.142 227 T CB -0.809 68.069 68.868 0.017 0.000 0.866 227 T HN 0.645 nan 8.240 nan 0.000 0.444 228 A N 1.009 123.712 122.820 -0.195 0.000 1.877 228 A HA -0.039 4.286 4.320 0.009 0.000 0.216 228 A C 2.587 179.955 177.584 -0.359 0.000 1.186 228 A CA 1.324 53.127 52.037 -0.390 0.000 0.620 228 A CB -1.048 17.530 19.000 -0.704 0.000 0.822 228 A HN 0.339 nan 8.150 nan 0.000 0.443 229 V N 0.067 119.752 119.914 -0.381 0.000 2.287 229 V HA -0.301 3.825 4.120 0.009 0.000 0.248 229 V C 2.647 178.658 176.094 -0.138 0.000 1.053 229 V CA 2.361 64.491 62.300 -0.283 0.000 1.027 229 V CB -0.840 30.768 31.823 -0.358 0.000 0.646 229 V HN 0.527 nan 8.190 nan 0.000 0.447 230 R N 0.640 121.067 120.500 -0.120 0.000 2.105 230 R HA -0.159 4.186 4.340 0.009 0.000 0.239 230 R C 2.602 178.899 176.300 -0.005 0.000 1.135 230 R CA 1.733 57.800 56.100 -0.055 0.000 0.967 230 R CB -0.530 29.738 30.300 -0.054 0.000 0.861 230 R HN 0.725 nan 8.270 nan 0.000 0.442 231 S N 0.482 116.194 115.700 0.020 0.000 2.402 231 S HA -0.094 4.382 4.470 0.009 0.000 0.229 231 S C 1.976 176.623 174.600 0.078 0.000 1.021 231 S CA 0.871 59.121 58.200 0.083 0.000 0.974 231 S CB -0.313 62.989 63.200 0.170 0.000 0.800 231 S HN 0.228 nan 8.310 nan 0.000 0.484 232 I N 2.143 122.749 120.570 0.061 0.000 2.233 232 I HA -0.119 4.057 4.170 0.009 0.000 0.243 232 I C 2.157 178.331 176.117 0.096 0.000 1.093 232 I CA 1.416 62.764 61.300 0.080 0.000 1.380 232 I CB -0.467 37.580 38.000 0.079 0.000 1.067 232 I HN 0.205 nan 8.210 nan 0.000 0.413 233 D N 1.371 121.802 120.400 0.051 0.000 2.178 233 D HA -0.142 4.503 4.640 0.009 0.000 0.201 233 D C 2.121 178.446 176.300 0.042 0.000 0.980 233 D CA 1.455 55.480 54.000 0.042 0.000 0.842 233 D CB -0.145 40.663 40.800 0.013 0.000 0.948 233 D HN 0.336 nan 8.370 nan 0.000 0.472 234 A N 0.417 123.261 122.820 0.040 0.000 2.216 234 A HA -0.025 4.301 4.320 0.009 0.000 0.214 234 A C 2.214 179.824 177.584 0.042 0.000 1.160 234 A CA 0.247 52.307 52.037 0.037 0.000 0.725 234 A CB -0.620 18.405 19.000 0.042 0.000 0.784 234 A HN 0.209 nan 8.150 nan 0.000 0.472 235 L N -0.332 120.929 121.223 0.063 0.000 2.191 235 L HA -0.198 4.148 4.340 0.009 0.000 0.212 235 L C 2.367 179.260 176.870 0.037 0.000 1.103 235 L CA 1.787 56.666 54.840 0.065 0.000 0.769 235 L CB -0.292 41.837 42.059 0.117 0.000 0.908 235 L HN 0.597 nan 8.230 nan 0.000 0.438 236 K N -0.852 119.568 120.400 0.033 0.000 2.444 236 K HA 0.059 4.384 4.320 0.009 0.000 0.193 236 K C 0.451 177.053 176.600 0.003 0.000 1.024 236 K CA -0.001 56.296 56.287 0.017 0.000 1.077 236 K CB -0.128 32.383 32.500 0.019 0.000 0.833 236 K HN 0.388 nan 8.250 nan 0.000 0.517 237 N N 0.000 118.701 118.700 0.001 0.000 1.763 237 N HA 0.000 4.745 4.740 0.009 0.000 0.220 237 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 237 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667