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 3l7q_1_H DATA FIRST_RESID 2 DATA SEQUENCE KKIHTDKAPA AIGPYVQGKI VGNLLFASGQ VPLSPETGQV IGTTIEEQTQ DATA SEQUENCE QVLKNISAIL TEAGTDFDHV VKTTCFLSDI DDFVPFNEVY ATAFKSDFPA DATA SEQUENCE RSAVEVARLP KDVKIEIEVI AELI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.624 176.600 0.040 0.000 0.988 2 K CA 0.000 56.306 56.287 0.032 0.000 0.838 2 K CB 0.000 32.515 32.500 0.026 0.000 1.064 3 K N 1.191 121.612 120.400 0.035 0.000 2.218 3 K HA 0.373 4.693 4.320 0.001 0.000 0.276 3 K C -0.083 176.547 176.600 0.050 0.000 1.022 3 K CA -0.594 55.719 56.287 0.043 0.000 0.946 3 K CB 0.378 32.897 32.500 0.032 0.000 1.000 3 K HN 0.479 nan 8.250 nan 0.000 0.468 4 I N 2.406 123.013 120.570 0.061 0.000 2.377 4 I HA 0.200 4.371 4.170 0.001 0.000 0.293 4 I C -0.288 175.888 176.117 0.097 0.000 0.987 4 I CA -0.550 60.784 61.300 0.056 0.000 1.185 4 I CB 0.942 38.965 38.000 0.039 0.000 1.341 4 I HN 0.615 nan 8.210 nan 0.000 0.455 5 H N 3.305 122.368 119.070 -0.011 0.000 2.877 5 H HA 0.531 5.088 4.556 0.001 0.000 0.347 5 H C -1.257 174.060 175.328 -0.017 0.000 1.042 5 H CA -0.243 55.794 56.048 -0.019 0.000 1.276 5 H CB 1.658 31.403 29.762 -0.029 0.000 1.681 5 H HN 0.582 nan 8.280 nan 0.000 0.521 6 T N 2.982 117.087 114.554 -0.747 0.000 2.876 6 T HA 0.188 4.538 4.350 0.001 0.000 0.289 6 T C 0.193 174.514 174.700 -0.630 0.000 1.014 6 T CA -0.660 61.084 62.100 -0.593 0.000 0.986 6 T CB 1.036 69.754 68.868 -0.250 0.000 1.021 6 T HN 0.688 nan 8.240 nan 0.000 0.458 7 D N 2.605 122.789 120.400 -0.360 0.000 2.348 7 D HA 0.039 4.679 4.640 0.001 0.000 0.216 7 D C 1.303 177.550 176.300 -0.089 0.000 0.970 7 D CA 0.696 54.613 54.000 -0.138 0.000 0.889 7 D CB 0.318 41.095 40.800 -0.038 0.000 0.912 7 D HN 0.328 nan 8.370 nan 0.000 0.524 8 K N -0.018 120.313 120.400 -0.114 0.000 2.400 8 K HA 0.267 4.587 4.320 0.001 0.000 0.194 8 K C 0.288 176.859 176.600 -0.048 0.000 1.033 8 K CA -0.011 56.237 56.287 -0.066 0.000 1.021 8 K CB 0.650 33.109 32.500 -0.068 0.000 0.808 8 K HN 0.037 nan 8.250 nan 0.000 0.505 9 A N 0.775 123.558 122.820 -0.062 0.000 2.386 9 A HA 0.645 4.965 4.320 0.001 0.000 0.308 9 A C -2.710 174.880 177.584 0.009 0.000 1.128 9 A CA -2.054 49.972 52.037 -0.019 0.000 0.789 9 A CB 0.692 19.682 19.000 -0.016 0.000 1.325 9 A HN -0.143 nan 8.150 nan 0.000 0.437 10 P HA 0.221 nan 4.420 nan 0.000 0.264 10 P C -0.162 177.187 177.300 0.082 0.000 1.183 10 P CA 0.492 63.631 63.100 0.065 0.000 0.763 10 P CB 0.447 32.195 31.700 0.081 0.000 0.807 11 A N 3.606 126.474 122.820 0.080 0.000 2.445 11 A HA 0.452 4.773 4.320 0.001 0.000 0.242 11 A C 0.524 178.107 177.584 -0.002 0.000 1.075 11 A CA -0.057 52.030 52.037 0.083 0.000 0.777 11 A CB -0.169 18.867 19.000 0.059 0.000 1.013 11 A HN 0.560 nan 8.150 nan 0.000 0.493 12 A N 3.169 125.924 122.820 -0.109 0.000 2.437 12 A HA 0.491 4.812 4.320 0.001 0.000 0.303 12 A C 0.263 177.622 177.584 -0.376 0.000 1.324 12 A CA -0.392 51.378 52.037 -0.446 0.000 0.983 12 A CB -0.746 17.886 19.000 -0.613 0.000 1.142 12 A HN 0.725 nan 8.150 nan 0.000 0.541 13 I N 2.783 123.223 120.570 -0.218 0.000 2.329 13 I HA 0.484 4.654 4.170 0.001 0.000 0.295 13 I C 1.137 177.219 176.117 -0.059 0.000 1.109 13 I CA 0.542 61.788 61.300 -0.091 0.000 1.297 13 I CB -0.764 37.247 38.000 0.018 0.000 1.433 13 I HN 0.871 nan 8.210 nan 0.000 0.509 14 G N 7.785 116.519 108.800 -0.110 0.000 2.979 14 G HA2 -0.172 3.788 3.960 0.001 0.000 0.238 14 G HA3 -0.172 3.788 3.960 0.001 0.000 0.238 14 G C -2.113 172.791 174.900 0.007 0.000 1.805 14 G CA -0.148 44.944 45.100 -0.013 0.000 1.389 14 G HN 0.583 nan 8.290 nan 0.000 0.517 15 P HA 0.492 nan 4.420 nan 0.000 0.263 15 P C -0.931 176.516 177.300 0.245 0.000 1.821 15 P CA 0.010 63.191 63.100 0.135 0.000 1.186 15 P CB -0.504 31.266 31.700 0.116 0.000 1.623 16 Y N -1.867 118.437 120.300 0.008 0.000 2.713 16 Y HA 0.675 5.226 4.550 0.000 0.000 0.335 16 Y C -1.393 174.522 175.900 0.024 0.000 1.222 16 Y CA -1.661 56.449 58.100 0.016 0.000 1.061 16 Y CB 0.755 39.228 38.460 0.022 0.000 1.314 16 Y HN -0.133 nan 8.280 nan 0.000 0.453 17 V N -0.775 119.178 119.914 0.065 0.000 3.001 17 V HA 0.475 4.595 4.120 0.001 0.000 0.314 17 V C 0.459 176.638 176.094 0.142 0.000 1.099 17 V CA -0.888 61.403 62.300 -0.015 0.000 0.989 17 V CB 1.784 33.626 31.823 0.032 0.000 1.040 17 V HN 1.055 nan 8.190 nan 0.000 0.434 18 Q N 1.683 121.544 119.800 0.101 0.000 2.124 18 Q HA 0.251 4.591 4.340 0.001 0.000 0.202 18 Q C 0.936 177.024 176.000 0.146 0.000 0.977 18 Q CA 1.700 57.594 55.803 0.153 0.000 0.850 18 Q CB 0.025 28.823 28.738 0.101 0.000 0.901 18 Q HN 1.075 nan 8.270 nan 0.000 0.429 19 G N -0.173 108.699 108.800 0.119 0.000 2.720 19 G HA2 0.505 4.465 3.960 0.001 0.000 0.295 19 G HA3 0.505 4.465 3.960 0.001 0.000 0.295 19 G C -1.975 172.993 174.900 0.114 0.000 1.437 19 G CA -0.694 44.480 45.100 0.123 0.000 0.886 19 G HN -0.098 nan 8.290 nan 0.000 0.509 20 K N 0.788 121.273 120.400 0.141 0.000 2.371 20 K HA 0.731 5.051 4.320 0.001 0.000 0.251 20 K C -0.824 175.872 176.600 0.160 0.000 0.934 20 K CA -0.729 55.629 56.287 0.118 0.000 0.798 20 K CB 1.851 34.405 32.500 0.089 0.000 1.204 20 K HN 0.383 nan 8.250 nan 0.000 0.427 21 I N 3.519 124.160 120.570 0.119 0.000 2.460 21 I HA 0.423 4.594 4.170 0.001 0.000 0.298 21 I C -0.998 175.193 176.117 0.122 0.000 0.989 21 I CA -1.043 60.336 61.300 0.130 0.000 1.173 21 I CB 1.946 39.993 38.000 0.078 0.000 1.338 21 I HN 0.315 nan 8.210 nan 0.000 0.456 22 V N 6.423 126.435 119.914 0.162 0.000 2.655 22 V HA 0.679 4.799 4.120 0.001 0.000 0.301 22 V C 0.427 176.596 176.094 0.126 0.000 1.082 22 V CA 0.591 62.964 62.300 0.122 0.000 0.899 22 V CB 0.980 32.863 31.823 0.099 0.000 1.014 22 V HN 1.054 nan 8.190 nan 0.000 0.429 23 G N 6.081 114.930 108.800 0.081 0.000 2.665 23 G HA2 -0.390 3.571 3.960 0.001 0.000 0.326 23 G HA3 -0.390 3.571 3.960 0.001 0.000 0.326 23 G C 0.903 175.841 174.900 0.063 0.000 1.231 23 G CA 1.021 46.161 45.100 0.067 0.000 0.992 23 G HN 0.949 nan 8.290 nan 0.000 0.549 24 N N 0.511 119.250 118.700 0.064 0.000 2.236 24 N HA 0.202 4.943 4.740 0.001 0.000 0.196 24 N C 0.413 175.950 175.510 0.045 0.000 1.114 24 N CA 0.111 53.190 53.050 0.048 0.000 0.859 24 N CB 0.110 38.622 38.487 0.042 0.000 0.982 24 N HN 0.464 nan 8.380 nan 0.000 0.493 25 L N 1.499 122.766 121.223 0.073 0.000 2.325 25 L HA 0.392 4.732 4.340 0.001 0.000 0.279 25 L C -0.317 176.595 176.870 0.069 0.000 1.054 25 L CA -0.822 54.035 54.840 0.027 0.000 0.804 25 L CB 1.654 43.708 42.059 -0.008 0.000 1.200 25 L HN -0.105 nan 8.230 nan 0.000 0.436 26 L N 3.075 124.279 121.223 -0.030 0.000 2.265 26 L HA 0.488 4.828 4.340 0.001 0.000 0.289 26 L C -1.103 175.717 176.870 -0.083 0.000 1.033 26 L CA 0.282 55.138 54.840 0.027 0.000 0.814 26 L CB 0.445 42.503 42.059 -0.002 0.000 1.203 26 L HN 0.234 nan 8.230 nan 0.000 0.423 27 F N 5.146 125.124 119.950 0.047 0.000 2.371 27 F HA 0.665 5.192 4.527 0.001 0.000 0.363 27 F C 0.737 176.576 175.800 0.064 0.000 1.122 27 F CA -0.366 57.669 58.000 0.059 0.000 1.129 27 F CB 1.181 40.217 39.000 0.059 0.000 1.173 27 F HN 0.663 nan 8.300 nan 0.000 0.489 28 A N 2.579 125.510 122.820 0.185 0.000 2.324 28 A HA 0.640 4.960 4.320 0.001 0.000 0.330 28 A C -0.004 177.682 177.584 0.170 0.000 1.165 28 A CA -0.670 51.457 52.037 0.150 0.000 0.813 28 A CB 0.619 19.672 19.000 0.088 0.000 1.197 28 A HN 0.630 nan 8.150 nan 0.000 0.484 29 S N 0.720 116.524 115.700 0.172 0.000 2.563 29 S HA 0.339 4.809 4.470 0.001 0.000 0.284 29 S C 1.033 175.719 174.600 0.143 0.000 1.331 29 S CA 0.300 58.594 58.200 0.156 0.000 1.047 29 S CB 0.525 63.840 63.200 0.190 0.000 0.859 29 S HN 1.188 nan 8.310 nan 0.000 0.514 30 G N 2.140 111.019 108.800 0.132 0.000 2.265 30 G HA2 0.174 4.134 3.960 0.001 0.000 0.240 30 G HA3 0.174 4.134 3.960 0.001 0.000 0.240 30 G C -0.308 174.669 174.900 0.127 0.000 1.270 30 G CA -0.319 44.880 45.100 0.164 0.000 0.901 30 G HN 0.501 nan 8.290 nan 0.000 0.507 31 Q N -0.018 119.869 119.800 0.145 0.000 2.245 31 Q HA 0.497 4.838 4.340 0.001 0.000 0.256 31 Q C 0.287 176.358 176.000 0.118 0.000 0.942 31 Q CA -0.600 55.278 55.803 0.124 0.000 0.896 31 Q CB 1.929 30.738 28.738 0.120 0.000 1.272 31 Q HN 0.525 nan 8.270 nan 0.000 0.442 32 V N -0.715 119.256 119.914 0.095 0.000 3.019 32 V HA 0.616 4.736 4.120 0.001 0.000 0.317 32 V C -2.333 173.808 176.094 0.078 0.000 1.094 32 V CA -2.556 59.793 62.300 0.082 0.000 1.000 32 V CB 1.673 33.531 31.823 0.059 0.000 1.060 32 V HN 0.596 nan 8.190 nan 0.000 0.443 33 P HA 0.310 nan 4.420 nan 0.000 0.235 33 P C -0.743 176.589 177.300 0.053 0.000 1.765 33 P CA 0.270 63.408 63.100 0.064 0.000 1.034 33 P CB -0.190 31.546 31.700 0.060 0.000 1.984 34 L N 0.461 121.717 121.223 0.055 0.000 2.333 34 L HA 0.474 4.815 4.340 0.001 0.000 0.269 34 L C 0.736 177.632 176.870 0.044 0.000 1.010 34 L CA -0.926 53.943 54.840 0.048 0.000 0.818 34 L CB 2.200 44.292 42.059 0.055 0.000 1.306 34 L HN 0.057 nan 8.230 nan 0.000 0.430 35 S N 2.359 118.081 115.700 0.037 0.000 2.457 35 S HA 0.395 4.866 4.470 0.001 0.000 0.289 35 S C -1.688 172.930 174.600 0.030 0.000 1.163 35 S CA -1.361 56.858 58.200 0.031 0.000 1.078 35 S CB 1.241 64.456 63.200 0.025 0.000 0.987 35 S HN 0.442 nan 8.310 nan 0.000 0.482 36 P HA 0.035 nan 4.420 nan 0.000 0.237 36 P C 0.693 178.006 177.300 0.022 0.000 1.178 36 P CA 0.649 63.764 63.100 0.025 0.000 0.766 36 P CB 0.298 32.006 31.700 0.015 0.000 0.876 37 E N -0.272 119.939 120.200 0.019 0.000 2.162 37 E HA -0.022 4.328 4.350 0.001 0.000 0.193 37 E C 1.519 178.129 176.600 0.017 0.000 0.953 37 E CA 1.392 57.801 56.400 0.015 0.000 0.849 37 E CB 0.333 30.040 29.700 0.012 0.000 0.810 37 E HN 0.255 nan 8.360 nan 0.000 0.470 38 T N -4.130 110.435 114.554 0.018 0.000 2.985 38 T HA 0.261 4.612 4.350 0.001 0.000 0.254 38 T C 1.427 176.140 174.700 0.021 0.000 1.021 38 T CA 0.596 62.707 62.100 0.018 0.000 0.957 38 T CB 0.985 69.863 68.868 0.017 0.000 1.047 38 T HN 0.230 nan 8.240 nan 0.000 0.511 39 G N 1.485 110.301 108.800 0.025 0.000 2.168 39 G HA2 -0.223 3.737 3.960 0.001 0.000 0.263 39 G HA3 -0.223 3.737 3.960 0.001 0.000 0.263 39 G C -0.074 174.844 174.900 0.030 0.000 0.977 39 G CA 0.171 45.289 45.100 0.030 0.000 0.659 39 G HN 0.650 nan 8.290 nan 0.000 0.533 40 Q N -0.337 119.479 119.800 0.027 0.000 2.215 40 Q HA 0.562 4.903 4.340 0.001 0.000 0.256 40 Q C 0.665 176.682 176.000 0.028 0.000 0.972 40 Q CA -0.808 55.010 55.803 0.025 0.000 0.889 40 Q CB 2.083 30.834 28.738 0.021 0.000 1.281 40 Q HN 0.182 nan 8.270 nan 0.000 0.456 41 V N 2.864 122.795 119.914 0.028 0.000 2.617 41 V HA -0.049 4.071 4.120 0.001 0.000 0.304 41 V C 0.449 176.560 176.094 0.028 0.000 1.040 41 V CA 0.495 62.812 62.300 0.030 0.000 1.149 41 V CB -0.048 31.791 31.823 0.027 0.000 0.914 41 V HN 0.484 nan 8.190 nan 0.000 0.487 42 I N 4.019 124.608 120.570 0.031 0.000 2.437 42 I HA 0.750 4.921 4.170 0.001 0.000 0.298 42 I C 0.665 176.801 176.117 0.031 0.000 0.984 42 I CA 0.275 61.592 61.300 0.029 0.000 1.214 42 I CB 0.655 38.672 38.000 0.029 0.000 1.365 42 I HN 0.898 nan 8.210 nan 0.000 0.469 43 G N 3.922 112.738 108.800 0.027 0.000 2.730 43 G HA2 -0.148 3.813 3.960 0.001 0.000 0.686 43 G HA3 -0.148 3.813 3.960 0.001 0.000 0.686 43 G C -0.001 174.915 174.900 0.027 0.000 1.343 43 G CA -0.111 45.007 45.100 0.028 0.000 0.826 43 G HN 0.706 nan 8.290 nan 0.000 0.582 44 T N -0.035 114.535 114.554 0.026 0.000 3.087 44 T HA 0.514 4.864 4.350 0.001 0.000 0.283 44 T C 0.847 175.563 174.700 0.026 0.000 0.956 44 T CA 1.777 63.891 62.100 0.024 0.000 0.894 44 T CB -0.179 68.701 68.868 0.019 0.000 1.160 44 T HN 1.712 nan 8.240 nan 0.000 0.532 45 T N -1.086 113.486 114.554 0.031 0.000 2.906 45 T HA 0.520 4.871 4.350 0.001 0.000 0.295 45 T C 1.038 175.767 174.700 0.048 0.000 1.061 45 T CA -0.727 61.394 62.100 0.035 0.000 1.000 45 T CB 1.430 70.317 68.868 0.032 0.000 1.103 45 T HN -0.095 nan 8.240 nan 0.000 0.486 46 I N 1.093 121.696 120.570 0.055 0.000 2.315 46 I HA -0.147 4.023 4.170 0.001 0.000 0.251 46 I C 2.096 178.275 176.117 0.102 0.000 1.125 46 I CA 1.840 63.188 61.300 0.080 0.000 1.392 46 I CB -0.368 37.685 38.000 0.089 0.000 1.065 46 I HN 0.879 nan 8.210 nan 0.000 0.424 47 E N 0.790 121.034 120.200 0.074 0.000 2.019 47 E HA -0.293 4.057 4.350 0.001 0.000 0.208 47 E C 2.090 178.725 176.600 0.058 0.000 1.030 47 E CA 2.513 58.948 56.400 0.059 0.000 0.856 47 E CB -0.307 29.414 29.700 0.034 0.000 0.781 47 E HN 0.674 nan 8.360 nan 0.000 0.471 48 E N 0.304 120.532 120.200 0.046 0.000 2.152 48 E HA -0.134 4.216 4.350 0.001 0.000 0.192 48 E C 2.136 178.767 176.600 0.053 0.000 0.983 48 E CA 0.654 57.078 56.400 0.040 0.000 0.818 48 E CB -0.099 29.619 29.700 0.030 0.000 0.758 48 E HN 0.269 nan 8.360 nan 0.000 0.467 49 Q N 0.563 120.400 119.800 0.062 0.000 2.096 49 Q HA -0.157 4.184 4.340 0.001 0.000 0.204 49 Q C 2.092 178.151 176.000 0.099 0.000 0.982 49 Q CA 1.858 57.704 55.803 0.072 0.000 0.850 49 Q CB -0.302 28.477 28.738 0.068 0.000 0.901 49 Q HN 0.309 nan 8.270 nan 0.000 0.422 50 T N 1.158 115.789 114.554 0.128 0.000 2.777 50 T HA -0.135 4.215 4.350 0.001 0.000 0.266 50 T C 1.811 176.572 174.700 0.101 0.000 1.040 50 T CA 0.931 63.134 62.100 0.173 0.000 1.141 50 T CB -0.083 68.937 68.868 0.253 0.000 0.868 50 T HN 0.251 nan 8.240 nan 0.000 0.444 51 Q N 0.680 120.515 119.800 0.058 0.000 2.124 51 Q HA -0.122 4.218 4.340 0.001 0.000 0.202 51 Q C 2.425 178.449 176.000 0.040 0.000 0.977 51 Q CA 1.269 57.087 55.803 0.025 0.000 0.850 51 Q CB -0.316 28.428 28.738 0.010 0.000 0.901 51 Q HN 0.437 nan 8.270 nan 0.000 0.429 52 Q N 0.626 120.458 119.800 0.052 0.000 2.016 52 Q HA -0.093 4.248 4.340 0.001 0.000 0.200 52 Q C 2.138 178.181 176.000 0.071 0.000 0.978 52 Q CA 1.286 57.121 55.803 0.054 0.000 0.833 52 Q CB -0.346 28.422 28.738 0.051 0.000 0.895 52 Q HN 0.156 nan 8.270 nan 0.000 0.427 53 V N 0.563 120.533 119.914 0.092 0.000 2.282 53 V HA -0.307 3.814 4.120 0.001 0.000 0.249 53 V C 2.336 178.503 176.094 0.121 0.000 1.057 53 V CA 1.973 64.342 62.300 0.116 0.000 1.032 53 V CB -0.625 31.290 31.823 0.153 0.000 0.645 53 V HN 0.381 nan 8.190 nan 0.000 0.447 54 L N -0.732 120.561 121.223 0.117 0.000 2.046 54 L HA -0.193 4.148 4.340 0.001 0.000 0.208 54 L C 2.615 179.587 176.870 0.170 0.000 1.077 54 L CA 1.690 56.620 54.840 0.148 0.000 0.747 54 L CB -0.579 41.496 42.059 0.026 0.000 0.896 54 L HN 0.304 nan 8.230 nan 0.000 0.432 55 K N -0.248 120.208 120.400 0.094 0.000 2.057 55 K HA -0.155 4.165 4.320 0.001 0.000 0.207 55 K C 1.906 178.531 176.600 0.041 0.000 1.049 55 K CA 1.406 57.732 56.287 0.066 0.000 0.931 55 K CB -0.303 32.220 32.500 0.039 0.000 0.714 55 K HN 0.271 nan 8.250 nan 0.000 0.440 56 N N 1.353 120.082 118.700 0.048 0.000 2.069 56 N HA -0.142 4.598 4.740 0.001 0.000 0.191 56 N C 1.894 177.411 175.510 0.012 0.000 1.031 56 N CA 1.226 54.296 53.050 0.034 0.000 0.852 56 N CB -0.377 38.145 38.487 0.057 0.000 1.018 56 N HN 0.170 nan 8.380 nan 0.000 0.423 57 I N 0.154 120.739 120.570 0.024 0.000 2.163 57 I HA -0.280 3.890 4.170 0.001 0.000 0.243 57 I C 2.482 178.489 176.117 -0.183 0.000 1.085 57 I CA 1.085 62.360 61.300 -0.042 0.000 1.347 57 I CB -0.523 37.481 38.000 0.007 0.000 1.044 57 I HN 0.120 nan 8.210 nan 0.000 0.408 58 S N 0.800 116.389 115.700 -0.186 0.000 2.365 58 S HA -0.286 4.184 4.470 0.001 0.000 0.225 58 S C 2.252 176.743 174.600 -0.181 0.000 1.039 58 S CA 1.765 59.798 58.200 -0.278 0.000 1.033 58 S CB -0.357 62.825 63.200 -0.031 0.000 0.887 58 S HN 0.489 nan 8.310 nan 0.000 0.447 59 A N 1.289 124.050 122.820 -0.098 0.000 1.917 59 A HA -0.063 4.257 4.320 0.001 0.000 0.219 59 A C 2.184 179.709 177.584 -0.099 0.000 1.182 59 A CA 1.793 53.779 52.037 -0.085 0.000 0.633 59 A CB -0.847 18.116 19.000 -0.061 0.000 0.819 59 A HN 0.667 nan 8.150 nan 0.000 0.448 60 I N -0.430 120.083 120.570 -0.094 0.000 2.202 60 I HA -0.237 3.933 4.170 0.001 0.000 0.242 60 I C 2.396 178.453 176.117 -0.099 0.000 1.091 60 I CA 0.992 62.245 61.300 -0.078 0.000 1.368 60 I CB -0.453 37.523 38.000 -0.040 0.000 1.058 60 I HN 0.304 nan 8.210 nan 0.000 0.410 61 L N 0.185 121.315 121.223 -0.156 0.000 1.971 61 L HA -0.251 4.089 4.340 0.001 0.000 0.215 61 L C 2.708 179.490 176.870 -0.146 0.000 1.072 61 L CA 1.942 56.675 54.840 -0.179 0.000 0.758 61 L CB -1.445 40.429 42.059 -0.309 0.000 0.889 61 L HN 0.247 nan 8.230 nan 0.000 0.433 62 T N -0.741 113.722 114.554 -0.151 0.000 2.653 62 T HA -0.302 4.048 4.350 0.001 0.000 0.268 62 T C 1.762 176.408 174.700 -0.090 0.000 1.035 62 T CA 2.080 64.112 62.100 -0.113 0.000 1.154 62 T CB -0.304 68.507 68.868 -0.096 0.000 0.862 62 T HN 0.374 nan 8.240 nan 0.000 0.441 63 E N 1.137 121.287 120.200 -0.085 0.000 2.347 63 E HA 0.105 4.455 4.350 0.001 0.000 0.196 63 E C 1.878 178.445 176.600 -0.055 0.000 1.008 63 E CA 0.855 57.214 56.400 -0.069 0.000 0.852 63 E CB -0.305 29.348 29.700 -0.078 0.000 0.783 63 E HN 0.478 nan 8.360 nan 0.000 0.505 64 A N 0.055 122.840 122.820 -0.059 0.000 2.218 64 A HA 0.384 4.705 4.320 0.001 0.000 0.209 64 A C 1.517 179.066 177.584 -0.057 0.000 1.168 64 A CA 0.495 52.505 52.037 -0.045 0.000 0.804 64 A CB -0.492 18.485 19.000 -0.038 0.000 0.834 64 A HN 0.483 nan 8.150 nan 0.000 0.482 65 G N -0.834 107.921 108.800 -0.075 0.000 2.341 65 G HA2 -0.028 3.932 3.960 0.001 0.000 0.278 65 G HA3 -0.028 3.932 3.960 0.001 0.000 0.278 65 G C 0.098 174.923 174.900 -0.126 0.000 1.111 65 G CA 0.856 45.904 45.100 -0.088 0.000 0.982 65 G HN 1.317 nan 8.290 nan 0.000 0.502 66 T N -1.194 113.275 114.554 -0.142 0.000 2.626 66 T HA 0.709 5.059 4.350 0.001 0.000 0.299 66 T C -1.269 173.332 174.700 -0.166 0.000 1.181 66 T CA 1.014 63.002 62.100 -0.187 0.000 1.053 66 T CB 1.685 70.471 68.868 -0.137 0.000 1.566 66 T HN 1.137 nan 8.240 nan 0.000 0.486 67 D N -1.090 119.232 120.400 -0.130 0.000 2.779 67 D HA 0.345 4.985 4.640 0.001 0.000 0.331 67 D C 0.032 176.288 176.300 -0.073 0.000 1.331 67 D CA -0.658 53.269 54.000 -0.121 0.000 0.866 67 D CB -0.390 40.398 40.800 -0.020 0.000 1.409 67 D HN 0.326 nan 8.370 nan 0.000 0.486 68 F N 0.371 120.301 119.950 -0.033 0.000 2.333 68 F HA 0.004 4.532 4.527 0.001 0.000 0.300 68 F C 1.605 177.490 175.800 0.142 0.000 1.083 68 F CA 1.095 59.040 58.000 -0.093 0.000 1.395 68 F CB -0.178 38.582 39.000 -0.400 0.000 1.056 68 F HN 0.305 nan 8.300 nan 0.000 0.529 69 D N -1.794 118.798 120.400 0.320 0.000 2.249 69 D HA -0.087 4.554 4.640 0.001 0.000 0.205 69 D C 1.291 177.653 176.300 0.104 0.000 0.962 69 D CA 1.055 55.192 54.000 0.228 0.000 0.860 69 D CB -0.389 40.489 40.800 0.130 0.000 0.955 69 D HN 0.346 nan 8.370 nan 0.000 0.505 70 H N -0.376 118.745 119.070 0.084 0.000 2.524 70 H HA 0.197 4.754 4.556 0.001 0.000 0.280 70 H C -0.005 175.354 175.328 0.052 0.000 1.018 70 H CA -0.222 55.855 56.048 0.047 0.000 1.165 70 H CB 0.056 29.824 29.762 0.009 0.000 1.411 70 H HN -0.156 nan 8.280 nan 0.000 0.569 71 V N 1.533 121.569 119.914 0.204 0.000 2.470 71 V HA -0.059 4.062 4.120 0.001 0.000 0.276 71 V C 1.378 177.546 176.094 0.124 0.000 1.040 71 V CA 0.269 62.678 62.300 0.181 0.000 1.008 71 V CB 1.216 33.245 31.823 0.344 0.000 0.990 71 V HN 0.308 nan 8.190 nan 0.000 0.477 72 V N 4.862 124.809 119.914 0.054 0.000 2.446 72 V HA 0.194 4.314 4.120 0.001 0.000 0.244 72 V C 0.736 176.846 176.094 0.025 0.000 1.039 72 V CA 1.567 63.882 62.300 0.025 0.000 1.045 72 V CB 0.303 32.121 31.823 -0.008 0.000 0.681 72 V HN 0.869 nan 8.190 nan 0.000 0.459 73 K N 0.430 120.845 120.400 0.024 0.000 2.527 73 K HA 0.537 4.857 4.320 0.001 0.000 0.260 73 K C -0.809 175.829 176.600 0.064 0.000 0.937 73 K CA 0.233 56.538 56.287 0.031 0.000 0.826 73 K CB 2.049 34.557 32.500 0.013 0.000 1.359 73 K HN 0.314 nan 8.250 nan 0.000 0.434 74 T N -0.664 113.938 114.554 0.081 0.000 2.900 74 T HA 0.653 5.004 4.350 0.001 0.000 0.295 74 T C -0.920 173.803 174.700 0.039 0.000 1.044 74 T CA -0.653 61.518 62.100 0.118 0.000 0.995 74 T CB 1.674 70.697 68.868 0.259 0.000 1.072 74 T HN 0.411 nan 8.240 nan 0.000 0.473 75 T N 2.063 116.607 114.554 -0.018 0.000 2.792 75 T HA 0.527 4.877 4.350 0.001 0.000 0.280 75 T C -0.543 173.920 174.700 -0.396 0.000 0.990 75 T CA -0.549 61.405 62.100 -0.243 0.000 0.960 75 T CB 0.328 68.994 68.868 -0.337 0.000 0.939 75 T HN 0.916 nan 8.240 nan 0.000 0.439 76 C N 4.392 123.457 119.300 -0.392 0.000 2.271 76 C HA 0.570 5.031 4.460 0.001 0.000 0.323 76 C C -0.235 174.487 174.990 -0.447 0.000 1.245 76 C CA -1.293 57.553 59.018 -0.285 0.000 1.548 76 C CB -1.528 26.181 27.740 -0.053 0.000 2.214 76 C HN 0.817 nan 8.230 nan 0.000 0.477 77 F N 3.669 123.600 119.950 -0.032 0.000 2.405 77 F HA 0.600 5.128 4.527 0.001 0.000 0.355 77 F C 0.113 175.850 175.800 -0.105 0.000 1.121 77 F CA -0.750 57.220 58.000 -0.051 0.000 1.112 77 F CB 0.276 39.263 39.000 -0.023 0.000 1.126 77 F HN 0.225 nan 8.300 nan 0.000 0.481 78 L N 2.038 123.279 121.223 0.030 0.000 2.334 78 L HA 0.392 4.732 4.340 0.001 0.000 0.272 78 L C 1.213 178.092 176.870 0.014 0.000 1.020 78 L CA -0.046 54.768 54.840 -0.045 0.000 0.812 78 L CB 2.079 44.073 42.059 -0.109 0.000 1.264 78 L HN 0.704 nan 8.230 nan 0.000 0.439 79 S N -0.874 114.827 115.700 0.003 0.000 2.470 79 S HA 0.102 4.573 4.470 0.001 0.000 0.225 79 S C 0.311 174.917 174.600 0.009 0.000 1.006 79 S CA 0.294 58.500 58.200 0.010 0.000 0.934 79 S CB 0.023 63.227 63.200 0.007 0.000 0.778 79 S HN 0.664 nan 8.310 nan 0.000 0.517 80 D N -0.263 120.142 120.400 0.008 0.000 2.890 80 D HA 0.337 4.978 4.640 0.001 0.000 0.233 80 D C 0.057 176.373 176.300 0.026 0.000 1.306 80 D CA -0.489 53.520 54.000 0.015 0.000 0.929 80 D CB 1.385 42.196 40.800 0.018 0.000 1.512 80 D HN 0.104 nan 8.370 nan 0.000 0.568 81 I N 2.177 122.763 120.570 0.026 0.000 3.059 81 I HA -0.121 4.050 4.170 0.001 0.000 0.270 81 I C 0.912 177.076 176.117 0.079 0.000 1.238 81 I CA 0.332 61.659 61.300 0.044 0.000 1.478 81 I CB 0.368 38.360 38.000 -0.014 0.000 1.097 81 I HN 0.367 nan 8.210 nan 0.000 0.455 82 D N 1.063 121.495 120.400 0.054 0.000 2.271 82 D HA -0.219 4.422 4.640 0.001 0.000 0.207 82 D C 1.160 177.523 176.300 0.105 0.000 0.983 82 D CA 1.184 55.224 54.000 0.066 0.000 0.878 82 D CB -0.208 40.616 40.800 0.040 0.000 0.920 82 D HN 0.318 nan 8.370 nan 0.000 0.479 83 D N -0.751 119.713 120.400 0.107 0.000 2.352 83 D HA -0.036 4.605 4.640 0.001 0.000 0.232 83 D C 1.394 177.800 176.300 0.176 0.000 1.055 83 D CA -0.152 53.914 54.000 0.110 0.000 0.891 83 D CB -0.264 40.575 40.800 0.065 0.000 0.897 83 D HN 0.162 nan 8.370 nan 0.000 0.529 84 F N 0.761 120.747 119.950 0.061 0.000 2.060 84 F HA -0.225 4.302 4.527 0.001 0.000 0.295 84 F C 2.134 178.031 175.800 0.162 0.000 1.120 84 F CA 1.111 59.184 58.000 0.121 0.000 1.205 84 F CB -0.377 38.657 39.000 0.057 0.000 0.986 84 F HN -0.182 nan 8.300 nan 0.000 0.470 85 V N 2.220 122.249 119.914 0.191 0.000 2.220 85 V HA -0.308 3.812 4.120 0.001 0.000 0.250 85 V C -0.253 175.815 176.094 -0.044 0.000 1.056 85 V CA 2.765 65.097 62.300 0.053 0.000 1.016 85 V CB -2.344 29.533 31.823 0.091 0.000 0.639 85 V HN 0.285 nan 8.190 nan 0.000 0.446 86 P HA -0.209 nan 4.420 nan 0.000 0.217 86 P C 1.784 179.078 177.300 -0.011 0.000 1.150 86 P CA 1.652 64.752 63.100 -0.001 0.000 0.832 86 P CB -0.244 31.477 31.700 0.035 0.000 0.787 87 F N 2.099 121.975 119.950 -0.124 0.000 2.065 87 F HA -0.253 4.275 4.527 0.001 0.000 0.298 87 F C 1.979 177.658 175.800 -0.200 0.000 1.112 87 F CA 1.935 59.846 58.000 -0.147 0.000 1.212 87 F CB -1.504 37.386 39.000 -0.183 0.000 0.975 87 F HN -0.189 nan 8.300 nan 0.000 0.476 88 N N 0.795 119.090 118.700 -0.674 0.000 2.037 88 N HA -0.241 4.500 4.740 0.001 0.000 0.196 88 N C 1.919 177.181 175.510 -0.412 0.000 1.034 88 N CA 1.959 54.574 53.050 -0.725 0.000 0.861 88 N CB -0.555 37.586 38.487 -0.577 0.000 1.039 88 N HN 0.516 nan 8.380 nan 0.000 0.427 89 E N -0.628 119.421 120.200 -0.252 0.000 2.136 89 E HA -0.202 4.148 4.350 0.001 0.000 0.202 89 E C 1.765 178.277 176.600 -0.147 0.000 1.019 89 E CA 1.515 57.824 56.400 -0.152 0.000 0.819 89 E CB 0.001 29.647 29.700 -0.091 0.000 0.739 89 E HN 0.190 nan 8.360 nan 0.000 0.458 90 V N -0.158 119.653 119.914 -0.172 0.000 2.379 90 V HA -0.201 3.920 4.120 0.001 0.000 0.243 90 V C 1.919 177.911 176.094 -0.171 0.000 1.035 90 V CA 1.530 63.748 62.300 -0.137 0.000 1.035 90 V CB -0.656 31.120 31.823 -0.079 0.000 0.673 90 V HN 0.327 nan 8.190 nan 0.000 0.457 91 Y N 1.791 121.822 120.300 -0.449 0.000 2.132 91 Y HA -0.387 4.164 4.550 0.001 0.000 0.280 91 Y C 2.371 178.163 175.900 -0.180 0.000 1.193 91 Y CA 2.075 59.932 58.100 -0.405 0.000 1.157 91 Y CB -0.278 37.685 38.460 -0.828 0.000 0.966 91 Y HN 0.190 nan 8.280 nan 0.000 0.511 92 A N -0.755 122.069 122.820 0.006 0.000 1.969 92 A HA -0.182 4.139 4.320 0.001 0.000 0.218 92 A C 2.166 179.748 177.584 -0.002 0.000 1.169 92 A CA 1.907 53.958 52.037 0.023 0.000 0.635 92 A CB -1.419 17.540 19.000 -0.069 0.000 0.810 92 A HN 0.605 nan 8.150 nan 0.000 0.445 93 T N -3.100 111.392 114.554 -0.103 0.000 3.163 93 T HA 0.318 4.669 4.350 0.001 0.000 0.260 93 T C 1.400 175.934 174.700 -0.276 0.000 1.156 93 T CA 1.231 63.251 62.100 -0.135 0.000 1.072 93 T CB -0.122 68.672 68.868 -0.123 0.000 0.937 93 T HN 0.449 nan 8.240 nan 0.000 0.528 94 A N 0.561 123.100 122.820 -0.468 0.000 1.973 94 A HA 0.484 4.805 4.320 0.001 0.000 0.210 94 A C 0.463 177.398 177.584 -1.080 0.000 1.200 94 A CA -0.163 51.213 52.037 -1.101 0.000 0.707 94 A CB -0.064 17.859 19.000 -1.796 0.000 0.862 94 A HN 0.520 nan 8.150 nan 0.000 0.461 95 F N 0.601 120.345 119.950 -0.344 0.000 2.334 95 F HA 0.409 4.937 4.527 0.001 0.000 0.367 95 F C 1.128 176.978 175.800 0.083 0.000 1.115 95 F CA -0.853 57.131 58.000 -0.027 0.000 1.116 95 F CB 1.419 40.563 39.000 0.239 0.000 1.230 95 F HN -0.100 nan 8.300 nan 0.000 0.484 96 K N 1.615 122.085 120.400 0.116 0.000 2.071 96 K HA -0.263 4.057 4.320 0.001 0.000 0.217 96 K C 1.249 177.838 176.600 -0.018 0.000 1.054 96 K CA 2.273 58.585 56.287 0.042 0.000 0.937 96 K CB -0.176 32.336 32.500 0.019 0.000 0.719 96 K HN 0.761 nan 8.250 nan 0.000 0.454 97 S N -3.152 112.439 115.700 -0.181 0.000 4.652 97 S HA -0.036 4.434 4.470 0.001 0.000 0.043 97 S C -0.802 173.338 174.600 -0.767 0.000 0.859 97 S CA -0.194 57.611 58.200 -0.659 0.000 0.938 97 S CB -1.262 61.754 63.200 -0.307 0.000 0.398 97 S HN 0.195 nan 8.310 nan 0.000 0.800 98 D N 1.354 121.503 120.400 -0.418 0.000 2.317 98 D HA 0.635 5.275 4.640 0.001 0.000 0.234 98 D C -1.021 175.184 176.300 -0.158 0.000 1.112 98 D CA 0.026 53.862 54.000 -0.273 0.000 0.840 98 D CB 0.391 41.130 40.800 -0.101 0.000 1.078 98 D HN 0.139 nan 8.370 nan 0.000 0.486 99 F N 3.946 123.885 119.950 -0.018 0.000 2.443 99 F HA 0.448 4.976 4.527 0.001 0.000 0.335 99 F C -1.548 174.184 175.800 -0.113 0.000 1.104 99 F CA -2.641 55.294 58.000 -0.107 0.000 1.013 99 F CB 0.901 39.836 39.000 -0.109 0.000 1.136 99 F HN 0.224 nan 8.300 nan 0.000 0.470 100 P HA 0.425 nan 4.420 nan 0.000 0.276 100 P C -1.049 176.247 177.300 -0.006 0.000 1.261 100 P CA -0.546 62.559 63.100 0.009 0.000 0.800 100 P CB 0.842 32.544 31.700 0.003 0.000 1.066 101 A N 1.351 124.173 122.820 0.005 0.000 2.407 101 A HA 0.389 4.710 4.320 0.001 0.000 0.248 101 A C 0.379 177.955 177.584 -0.014 0.000 1.082 101 A CA -0.081 51.953 52.037 -0.006 0.000 0.785 101 A CB -0.192 18.809 19.000 0.003 0.000 1.020 101 A HN 0.640 nan 8.150 nan 0.000 0.489 102 R N 1.355 121.835 120.500 -0.034 0.000 2.564 102 R HA 0.515 4.856 4.340 0.001 0.000 0.284 102 R C -1.187 175.087 176.300 -0.044 0.000 1.031 102 R CA -0.214 55.858 56.100 -0.046 0.000 0.904 102 R CB 1.703 31.936 30.300 -0.111 0.000 1.199 102 R HN 0.731 nan 8.270 nan 0.000 0.443 103 S N 1.472 117.141 115.700 -0.050 0.000 2.593 103 S HA 0.834 5.305 4.470 0.001 0.000 0.297 103 S C -1.169 173.379 174.600 -0.086 0.000 1.112 103 S CA -0.622 57.538 58.200 -0.066 0.000 1.043 103 S CB 1.887 65.042 63.200 -0.074 0.000 1.054 103 S HN 0.692 nan 8.310 nan 0.000 0.516 104 A N 1.762 124.547 122.820 -0.059 0.000 2.497 104 A HA 0.655 4.975 4.320 0.001 0.000 0.280 104 A C -0.535 177.018 177.584 -0.052 0.000 1.065 104 A CA -0.706 51.308 52.037 -0.039 0.000 0.781 104 A CB 0.543 19.661 19.000 0.196 0.000 1.289 104 A HN 1.010 nan 8.150 nan 0.000 0.415 105 V N -0.417 119.451 119.914 -0.075 0.000 3.113 105 V HA 0.770 4.890 4.120 0.001 0.000 0.316 105 V C -0.185 175.922 176.094 0.023 0.000 1.125 105 V CA -0.872 61.415 62.300 -0.023 0.000 1.026 105 V CB 1.833 33.663 31.823 0.012 0.000 1.080 105 V HN 0.861 nan 8.190 nan 0.000 0.444 106 E N 1.212 121.426 120.200 0.023 0.000 2.081 106 E HA 0.524 4.875 4.350 0.001 0.000 0.281 106 E C -0.290 176.345 176.600 0.058 0.000 0.986 106 E CA -0.628 55.792 56.400 0.034 0.000 0.796 106 E CB 1.602 31.308 29.700 0.009 0.000 1.085 106 E HN 0.898 nan 8.360 nan 0.000 0.398 107 V N 1.455 121.419 119.914 0.083 0.000 3.170 107 V HA 0.502 4.622 4.120 0.001 0.000 0.309 107 V C 0.904 177.009 176.094 0.018 0.000 1.071 107 V CA 0.275 62.607 62.300 0.054 0.000 1.063 107 V CB 1.335 33.178 31.823 0.034 0.000 1.123 107 V HN 0.719 nan 8.190 nan 0.000 0.464 108 A N 0.906 123.726 122.820 -0.000 0.000 2.147 108 A HA 0.449 4.769 4.320 0.001 0.000 0.211 108 A C 1.073 178.650 177.584 -0.012 0.000 1.160 108 A CA 0.431 52.465 52.037 -0.006 0.000 0.781 108 A CB -0.102 18.893 19.000 -0.009 0.000 0.842 108 A HN 0.895 nan 8.150 nan 0.000 0.475 109 R N -1.179 119.307 120.500 -0.023 0.000 2.725 109 R HA 0.498 4.838 4.340 0.001 0.000 0.254 109 R C -2.054 174.218 176.300 -0.045 0.000 1.076 109 R CA -0.537 55.547 56.100 -0.026 0.000 0.940 109 R CB 0.779 31.064 30.300 -0.024 0.000 1.260 109 R HN 0.231 nan 8.270 nan 0.000 0.466 110 L N 3.657 124.859 121.223 -0.034 0.000 2.334 110 L HA 0.603 4.943 4.340 0.001 0.000 0.272 110 L C -1.993 174.855 176.870 -0.036 0.000 1.020 110 L CA -2.372 52.441 54.840 -0.046 0.000 0.812 110 L CB 1.784 43.833 42.059 -0.017 0.000 1.264 110 L HN 0.495 nan 8.230 nan 0.000 0.439 111 P HA -0.039 nan 4.420 nan 0.000 0.261 111 P C -0.461 176.833 177.300 -0.009 0.000 1.173 111 P CA 0.303 63.385 63.100 -0.029 0.000 0.760 111 P CB 0.237 31.915 31.700 -0.036 0.000 0.783 112 K N 1.689 122.086 120.400 -0.004 0.000 3.160 112 K HA -0.255 4.065 4.320 0.001 0.000 0.280 112 K C -0.326 176.277 176.600 0.006 0.000 1.154 112 K CA 0.912 57.202 56.287 0.005 0.000 0.822 112 K CB -2.017 30.490 32.500 0.013 0.000 1.239 112 K HN 0.624 nan 8.250 nan 0.000 0.489 113 D N -0.963 119.438 120.400 0.001 0.000 2.702 113 D HA -0.185 4.455 4.640 0.001 0.000 0.233 113 D C 0.415 176.720 176.300 0.009 0.000 1.164 113 D CA 1.329 55.331 54.000 0.003 0.000 0.638 113 D CB -0.616 40.186 40.800 0.003 0.000 1.041 113 D HN 0.421 nan 8.370 nan 0.000 0.422 114 V N -2.879 117.042 119.914 0.011 0.000 3.214 114 V HA 0.241 4.361 4.120 0.001 0.000 0.306 114 V C 1.388 177.493 176.094 0.018 0.000 1.078 114 V CA -0.262 62.049 62.300 0.019 0.000 1.077 114 V CB 1.677 33.517 31.823 0.028 0.000 1.121 114 V HN 0.033 nan 8.190 nan 0.000 0.468 115 K N 0.579 120.992 120.400 0.021 0.000 2.242 115 K HA 0.337 4.657 4.320 0.001 0.000 0.200 115 K C -0.100 176.496 176.600 -0.006 0.000 1.050 115 K CA 0.665 56.958 56.287 0.011 0.000 0.981 115 K CB 0.316 32.825 32.500 0.016 0.000 0.795 115 K HN 0.619 nan 8.250 nan 0.000 0.477 116 I N 0.922 121.499 120.570 0.012 0.000 2.533 116 I HA 0.169 4.339 4.170 0.001 0.000 0.290 116 I C -1.756 174.405 176.117 0.073 0.000 1.056 116 I CA -0.872 60.428 61.300 -0.001 0.000 1.057 116 I CB 2.140 40.127 38.000 -0.021 0.000 1.240 116 I HN -0.060 nan 8.210 nan 0.000 0.423 117 E N 7.681 127.958 120.200 0.129 0.000 2.218 117 E HA 0.531 4.881 4.350 0.001 0.000 0.263 117 E C -1.620 175.151 176.600 0.286 0.000 0.879 117 E CA -0.564 55.959 56.400 0.205 0.000 0.762 117 E CB 1.409 31.231 29.700 0.202 0.000 1.166 117 E HN 0.608 nan 8.360 nan 0.000 0.415 118 I N 4.185 124.902 120.570 0.245 0.000 2.404 118 I HA 0.231 4.402 4.170 0.001 0.000 0.293 118 I C -0.094 176.166 176.117 0.238 0.000 0.992 118 I CA -0.669 60.777 61.300 0.244 0.000 1.149 118 I CB 1.636 39.815 38.000 0.298 0.000 1.315 118 I HN 0.506 nan 8.210 nan 0.000 0.446 119 E N 6.754 127.086 120.200 0.221 0.000 2.171 119 E HA 0.583 4.933 4.350 0.001 0.000 0.271 119 E C -1.046 175.653 176.600 0.164 0.000 0.916 119 E CA -0.842 55.682 56.400 0.206 0.000 0.774 119 E CB 2.246 32.098 29.700 0.254 0.000 1.128 119 E HN 0.418 nan 8.360 nan 0.000 0.403 120 V N 1.476 121.475 119.914 0.142 0.000 2.630 120 V HA 0.656 4.777 4.120 0.001 0.000 0.305 120 V C -0.394 175.718 176.094 0.029 0.000 1.046 120 V CA -0.855 61.509 62.300 0.106 0.000 0.934 120 V CB 1.093 32.982 31.823 0.110 0.000 1.003 120 V HN 0.765 nan 8.190 nan 0.000 0.451 121 I N 3.575 124.120 120.570 -0.041 0.000 2.474 121 I HA 0.866 5.036 4.170 0.001 0.000 0.294 121 I C 0.202 176.233 176.117 -0.143 0.000 1.005 121 I CA -0.552 60.610 61.300 -0.229 0.000 1.113 121 I CB 1.829 39.605 38.000 -0.373 0.000 1.289 121 I HN 1.039 nan 8.210 nan 0.000 0.436 122 A N 4.819 127.540 122.820 -0.166 0.000 2.539 122 A HA 0.591 4.912 4.320 0.001 0.000 0.296 122 A C -1.066 176.488 177.584 -0.051 0.000 1.073 122 A CA -0.602 51.401 52.037 -0.058 0.000 0.700 122 A CB 1.769 20.754 19.000 -0.024 0.000 1.296 122 A HN 0.721 nan 8.150 nan 0.000 0.405 123 E N 1.691 121.906 120.200 0.025 0.000 2.249 123 E HA 0.508 4.859 4.350 0.001 0.000 0.280 123 E C -0.903 175.723 176.600 0.043 0.000 1.016 123 E CA -0.491 55.937 56.400 0.047 0.000 0.830 123 E CB 0.683 30.442 29.700 0.097 0.000 1.081 123 E HN 0.611 nan 8.360 nan 0.000 0.395 124 L N 4.961 126.189 121.223 0.010 0.000 2.426 124 L HA 0.231 4.572 4.340 0.001 0.000 0.271 124 L C 0.311 177.144 176.870 -0.062 0.000 1.169 124 L CA -0.127 54.693 54.840 -0.034 0.000 0.836 124 L CB 0.426 42.476 42.059 -0.016 0.000 1.112 124 L HN 0.562 nan 8.230 nan 0.000 0.465 125 I N 0.000 120.472 120.570 -0.164 0.000 2.984 125 I HA 0.000 4.170 4.170 0.001 0.000 0.288 125 I CA 0.000 61.203 61.300 -0.162 0.000 1.566 125 I CB 0.000 37.816 38.000 -0.308 0.000 1.214 125 I HN 0.000 nan 8.210 nan 0.000 0.494