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 3fz2_1_C DATA FIRST_RESID 5 DATA SEQUENCE KHTELRAAVL DALEKHDTGA TFFDGRPAVF DEADFPAVAV YLTGAEYTGE DATA SEQUENCE ELDSDTWQAE LHIEVFLPAQ VPASELDAWX ESRIYPVXSD IPALSDLITS DATA SEQUENCE XVASGYDYRR DDDAGLWSSA DLTYVITYE 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.587 176.600 -0.022 0.000 0.988 5 K CA 0.000 56.253 56.287 -0.056 0.000 0.838 5 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 6 H N -0.044 118.925 119.070 -0.168 0.000 2.319 6 H HA -0.086 4.470 4.556 0.000 0.000 0.299 6 H C 0.808 176.066 175.328 -0.115 0.000 1.092 6 H CA 1.760 57.707 56.048 -0.167 0.000 1.302 6 H CB 0.249 29.943 29.762 -0.114 0.000 1.373 6 H HN 0.201 nan 8.280 nan 0.000 0.497 7 T N 0.609 115.194 114.554 0.051 0.000 2.788 7 T HA -0.130 4.220 4.350 0.000 0.000 0.268 7 T C 1.752 176.440 174.700 -0.019 0.000 1.044 7 T CA 1.246 63.351 62.100 0.008 0.000 1.139 7 T CB -0.136 68.728 68.868 -0.006 0.000 0.867 7 T HN 0.458 nan 8.240 nan 0.000 0.454 8 E N 0.648 120.829 120.200 -0.031 0.000 2.077 8 E HA -0.060 4.290 4.350 0.000 0.000 0.193 8 E C 2.204 178.768 176.600 -0.059 0.000 0.989 8 E CA 0.820 57.195 56.400 -0.043 0.000 0.800 8 E CB -0.261 29.413 29.700 -0.043 0.000 0.746 8 E HN 0.434 nan 8.360 nan 0.000 0.452 9 L N 0.485 121.657 121.223 -0.085 0.000 2.005 9 L HA -0.175 4.165 4.340 0.000 0.000 0.207 9 L C 2.607 179.426 176.870 -0.085 0.000 1.072 9 L CA 1.274 56.044 54.840 -0.117 0.000 0.744 9 L CB -0.413 41.522 42.059 -0.207 0.000 0.895 9 L HN 0.032 nan 8.230 nan 0.000 0.433 10 R N 0.047 120.508 120.500 -0.065 0.000 2.105 10 R HA -0.146 4.194 4.340 0.000 0.000 0.239 10 R C 2.388 178.671 176.300 -0.027 0.000 1.135 10 R CA 1.278 57.360 56.100 -0.031 0.000 0.967 10 R CB -0.558 29.742 30.300 -0.000 0.000 0.861 10 R HN 0.384 nan 8.270 nan 0.000 0.442 11 A N 1.448 124.247 122.820 -0.036 0.000 1.902 11 A HA -0.101 4.219 4.320 0.000 0.000 0.217 11 A C 2.410 179.962 177.584 -0.054 0.000 1.181 11 A CA 1.636 53.647 52.037 -0.044 0.000 0.623 11 A CB -0.574 18.401 19.000 -0.042 0.000 0.818 11 A HN 0.386 nan 8.150 nan 0.000 0.443 12 A N -0.594 122.192 122.820 -0.055 0.000 1.902 12 A HA 0.014 4.334 4.320 0.000 0.000 0.217 12 A C 2.235 179.783 177.584 -0.060 0.000 1.181 12 A CA 1.859 53.861 52.037 -0.058 0.000 0.623 12 A CB -0.845 18.119 19.000 -0.061 0.000 0.818 12 A HN 0.387 nan 8.150 nan 0.000 0.443 13 V N -0.128 119.753 119.914 -0.055 0.000 2.323 13 V HA -0.203 3.917 4.120 0.000 0.000 0.244 13 V C 2.535 178.611 176.094 -0.029 0.000 1.041 13 V CA 1.724 63.999 62.300 -0.041 0.000 1.025 13 V CB -0.818 30.987 31.823 -0.029 0.000 0.656 13 V HN 0.547 nan 8.190 nan 0.000 0.451 14 L N 0.031 121.235 121.223 -0.032 0.000 2.042 14 L HA -0.224 4.116 4.340 0.000 0.000 0.210 14 L C 2.426 179.170 176.870 -0.209 0.000 1.076 14 L CA 1.698 56.489 54.840 -0.082 0.000 0.749 14 L CB -0.670 41.357 42.059 -0.053 0.000 0.893 14 L HN 0.392 nan 8.230 nan 0.000 0.432 15 D N -0.141 120.173 120.400 -0.144 0.000 2.117 15 D HA -0.133 4.507 4.640 0.000 0.000 0.198 15 D C 2.207 178.432 176.300 -0.126 0.000 0.982 15 D CA 1.476 55.387 54.000 -0.148 0.000 0.828 15 D CB -0.028 40.714 40.800 -0.096 0.000 0.967 15 D HN 0.329 nan 8.370 nan 0.000 0.464 16 A N 0.684 123.454 122.820 -0.082 0.000 1.969 16 A HA -0.069 4.251 4.320 0.000 0.000 0.218 16 A C 2.353 179.928 177.584 -0.016 0.000 1.169 16 A CA 0.706 52.715 52.037 -0.046 0.000 0.635 16 A CB -0.603 18.372 19.000 -0.041 0.000 0.810 16 A HN 0.184 nan 8.150 nan 0.000 0.445 17 L N -1.068 120.139 121.223 -0.028 0.000 2.156 17 L HA -0.114 4.226 4.340 0.000 0.000 0.208 17 L C 2.447 179.335 176.870 0.030 0.000 1.095 17 L CA 1.144 56.039 54.840 0.093 0.000 0.770 17 L CB -0.409 41.812 42.059 0.270 0.000 0.914 17 L HN 0.458 nan 8.230 nan 0.000 0.439 18 E N 0.138 120.140 120.200 -0.330 0.000 2.112 18 E HA -0.216 4.134 4.350 0.000 0.000 0.190 18 E C 2.065 178.628 176.600 -0.061 0.000 0.979 18 E CA 0.641 56.831 56.400 -0.351 0.000 0.814 18 E CB 0.118 29.487 29.700 -0.552 0.000 0.762 18 E HN 0.291 nan 8.360 nan 0.000 0.460 19 K N 0.376 120.752 120.400 -0.040 0.000 2.063 19 K HA -0.258 4.062 4.320 0.000 0.000 0.208 19 K C 2.135 178.779 176.600 0.074 0.000 1.048 19 K CA 1.605 57.898 56.287 0.011 0.000 0.928 19 K CB -0.100 32.405 32.500 0.009 0.000 0.713 19 K HN 0.100 nan 8.250 nan 0.000 0.442 20 H N 0.173 119.250 119.070 0.011 0.000 2.276 20 H HA -0.029 4.527 4.556 0.000 0.000 0.301 20 H C -0.244 175.110 175.328 0.043 0.000 1.073 20 H CA 1.955 58.020 56.048 0.028 0.000 1.311 20 H CB 0.010 29.797 29.762 0.042 0.000 1.379 20 H HN 0.304 nan 8.280 nan 0.000 0.494 21 D N -1.580 118.871 120.400 0.085 0.000 2.505 21 D HA 0.237 4.877 4.640 0.000 0.000 0.249 21 D C -0.853 175.556 176.300 0.181 0.000 1.082 21 D CA -0.531 53.491 54.000 0.038 0.000 0.839 21 D CB 1.721 42.548 40.800 0.046 0.000 1.317 21 D HN 0.157 nan 8.370 nan 0.000 0.497 22 T N 2.600 117.223 114.554 0.115 0.000 3.268 22 T HA 0.407 4.757 4.350 0.000 0.000 0.258 22 T C 0.881 175.681 174.700 0.166 0.000 0.966 22 T CA -0.423 61.772 62.100 0.159 0.000 0.952 22 T CB 0.703 69.620 68.868 0.082 0.000 1.132 22 T HN 0.516 nan 8.240 nan 0.000 0.536 23 G N 0.154 109.080 108.800 0.210 0.000 3.274 23 G HA2 0.605 4.565 3.960 0.000 0.000 0.250 23 G HA3 0.605 4.565 3.960 0.000 0.000 0.250 23 G C 0.310 175.385 174.900 0.292 0.000 1.024 23 G CA -0.055 45.172 45.100 0.212 0.000 0.840 23 G HN 0.632 nan 8.290 nan 0.000 0.522 24 A N -0.316 122.663 122.820 0.265 0.000 2.346 24 A HA 0.790 5.110 4.320 0.000 0.000 0.313 24 A C -0.404 177.130 177.584 -0.084 0.000 1.140 24 A CA -0.416 51.658 52.037 0.061 0.000 0.826 24 A CB 1.141 20.107 19.000 -0.057 0.000 1.332 24 A HN 0.004 nan 8.150 nan 0.000 0.457 25 T N 1.817 116.296 114.554 -0.124 0.000 2.781 25 T HA 0.489 4.839 4.350 0.000 0.000 0.305 25 T C -0.782 173.878 174.700 -0.067 0.000 1.001 25 T CA 0.297 62.374 62.100 -0.037 0.000 0.950 25 T CB -0.642 68.256 68.868 0.049 0.000 0.955 25 T HN 0.307 nan 8.240 nan 0.000 0.471 26 F N 2.775 122.730 119.950 0.008 0.000 2.399 26 F HA 0.562 5.089 4.527 0.000 0.000 0.342 26 F C 0.128 175.833 175.800 -0.157 0.000 1.106 26 F CA -0.834 57.201 58.000 0.058 0.000 1.196 26 F CB 0.549 39.573 39.000 0.040 0.000 1.163 26 F HN 0.411 nan 8.300 nan 0.000 0.547 27 F N 0.629 120.673 119.950 0.156 0.000 2.540 27 F HA 0.236 4.763 4.527 0.000 0.000 0.317 27 F C -0.354 175.492 175.800 0.076 0.000 1.104 27 F CA -1.339 56.686 58.000 0.043 0.000 0.913 27 F CB 1.588 40.537 39.000 -0.085 0.000 1.170 27 F HN 0.279 nan 8.300 nan 0.000 0.450 28 D N 2.199 122.700 120.400 0.168 0.000 2.479 28 D HA 0.524 5.164 4.640 0.000 0.000 0.218 28 D C 0.166 176.533 176.300 0.112 0.000 1.131 28 D CA 0.728 54.801 54.000 0.121 0.000 0.916 28 D CB 0.118 40.947 40.800 0.049 0.000 1.022 28 D HN 0.894 nan 8.370 nan 0.000 0.515 29 G N 2.584 111.475 108.800 0.152 0.000 2.497 29 G HA2 -0.112 3.848 3.960 0.000 0.000 0.686 29 G HA3 -0.112 3.848 3.960 0.000 0.000 0.686 29 G C -0.864 174.004 174.900 -0.053 0.000 1.288 29 G CA -1.135 44.004 45.100 0.064 0.000 0.899 29 G HN 0.544 nan 8.290 nan 0.000 0.608 30 R N 1.522 121.785 120.500 -0.395 0.000 2.210 30 R HA 0.494 4.834 4.340 0.000 0.000 0.338 30 R C -1.406 174.612 176.300 -0.470 0.000 1.062 30 R CA -1.157 54.589 56.100 -0.590 0.000 0.902 30 R CB 0.454 30.078 30.300 -1.126 0.000 1.050 30 R HN 0.533 nan 8.270 nan 0.000 0.461 31 P HA 0.098 nan 4.420 nan 0.000 0.274 31 P C -0.666 176.185 177.300 -0.750 0.000 1.237 31 P CA -0.168 62.444 63.100 -0.815 0.000 0.793 31 P CB 1.700 32.464 31.700 -1.560 0.000 0.977 32 A N 1.184 123.662 122.820 -0.571 0.000 2.108 32 A HA 0.505 4.825 4.320 0.000 0.000 0.206 32 A C 0.936 178.359 177.584 -0.268 0.000 1.212 32 A CA 1.087 52.938 52.037 -0.309 0.000 0.843 32 A CB -0.288 18.617 19.000 -0.159 0.000 0.902 32 A HN 0.604 nan 8.150 nan 0.000 0.477 33 V N -0.626 119.004 119.914 -0.473 0.000 2.841 33 V HA 0.752 4.872 4.120 0.000 0.000 0.310 33 V C -1.142 174.621 176.094 -0.552 0.000 1.090 33 V CA -1.059 61.078 62.300 -0.271 0.000 0.930 33 V CB 1.494 33.258 31.823 -0.099 0.000 1.014 33 V HN 0.138 nan 8.190 nan 0.000 0.425 34 F N 1.736 121.579 119.950 -0.178 0.000 2.598 34 F HA 0.754 5.281 4.527 0.000 0.000 0.327 34 F C 0.021 175.751 175.800 -0.117 0.000 1.057 34 F CA -1.052 56.762 58.000 -0.311 0.000 0.957 34 F CB 1.861 40.401 39.000 -0.767 0.000 1.278 34 F HN 0.543 nan 8.300 nan 0.000 0.484 35 D N 0.085 120.532 120.400 0.078 0.000 2.277 35 D HA 0.332 4.972 4.640 0.000 0.000 0.250 35 D C 1.112 177.500 176.300 0.147 0.000 1.032 35 D CA 0.076 54.138 54.000 0.103 0.000 0.947 35 D CB 1.268 42.106 40.800 0.064 0.000 1.159 35 D HN 0.759 nan 8.370 nan 0.000 0.460 36 E N 0.699 121.021 120.200 0.202 0.000 2.171 36 E HA -0.177 4.173 4.350 0.000 0.000 0.197 36 E C 1.747 178.486 176.600 0.232 0.000 0.997 36 E CA 1.879 58.442 56.400 0.272 0.000 0.810 36 E CB -0.516 29.288 29.700 0.173 0.000 0.738 36 E HN 0.518 nan 8.360 nan 0.000 0.467 37 A N 0.868 123.764 122.820 0.126 0.000 2.067 37 A HA -0.048 4.272 4.320 0.000 0.000 0.217 37 A C 1.941 179.556 177.584 0.052 0.000 1.156 37 A CA 1.331 53.423 52.037 0.091 0.000 0.683 37 A CB -0.035 19.002 19.000 0.063 0.000 0.808 37 A HN 0.410 nan 8.150 nan 0.000 0.455 38 D N -0.291 120.096 120.400 -0.022 0.000 2.178 38 D HA -0.052 4.588 4.640 0.000 0.000 0.201 38 D C 0.033 176.197 176.300 -0.226 0.000 0.980 38 D CA 0.658 54.605 54.000 -0.089 0.000 0.842 38 D CB -0.244 40.523 40.800 -0.055 0.000 0.948 38 D HN 0.470 nan 8.370 nan 0.000 0.472 39 F N 2.044 121.977 119.950 -0.028 0.000 2.484 39 F HA 0.186 4.713 4.527 0.000 0.000 0.360 39 F C -1.415 174.346 175.800 -0.065 0.000 1.101 39 F CA -1.800 56.128 58.000 -0.121 0.000 1.251 39 F CB 0.133 39.055 39.000 -0.130 0.000 1.132 39 F HN -0.158 nan 8.300 nan 0.000 0.570 40 P HA 0.397 nan 4.420 nan 0.000 0.279 40 P C -1.335 175.826 177.300 -0.231 0.000 1.239 40 P CA -0.331 62.675 63.100 -0.158 0.000 0.789 40 P CB 1.647 33.052 31.700 -0.492 0.000 0.933 41 A N 2.555 125.219 122.820 -0.260 0.000 2.380 41 A HA 0.710 5.030 4.320 0.000 0.000 0.315 41 A C -1.010 176.512 177.584 -0.103 0.000 1.101 41 A CA -0.702 51.237 52.037 -0.163 0.000 0.771 41 A CB 1.575 20.443 19.000 -0.220 0.000 1.287 41 A HN 0.339 nan 8.150 nan 0.000 0.436 42 V N 0.529 120.410 119.914 -0.055 0.000 2.686 42 V HA 0.734 4.854 4.120 0.000 0.000 0.306 42 V C 0.028 176.269 176.094 0.245 0.000 1.065 42 V CA -0.172 62.141 62.300 0.023 0.000 0.894 42 V CB 1.547 33.247 31.823 -0.204 0.000 1.004 42 V HN 1.421 nan 8.190 nan 0.000 0.424 43 A N 4.198 127.231 122.820 0.354 0.000 2.365 43 A HA 0.931 5.251 4.320 0.000 0.000 0.318 43 A C -1.144 176.656 177.584 0.361 0.000 1.091 43 A CA -0.615 51.662 52.037 0.400 0.000 0.763 43 A CB 1.972 21.206 19.000 0.391 0.000 1.248 43 A HN 0.689 nan 8.150 nan 0.000 0.442 44 V N 3.260 123.369 119.914 0.324 0.000 2.409 44 V HA 0.672 4.792 4.120 0.000 0.000 0.291 44 V C -0.844 175.385 176.094 0.224 0.000 1.020 44 V CA -0.267 62.144 62.300 0.185 0.000 0.848 44 V CB 0.552 32.461 31.823 0.145 0.000 0.990 44 V HN 0.985 nan 8.190 nan 0.000 0.430 45 Y N 3.451 123.782 120.300 0.051 0.000 2.705 45 Y HA 0.858 5.408 4.550 0.000 0.000 0.332 45 Y C -1.593 174.274 175.900 -0.055 0.000 1.221 45 Y CA -1.651 56.433 58.100 -0.027 0.000 1.059 45 Y CB 1.462 39.878 38.460 -0.073 0.000 1.298 45 Y HN 0.378 nan 8.280 nan 0.000 0.459 46 L N 1.824 123.103 121.223 0.094 0.000 2.341 46 L HA 0.895 5.235 4.340 0.000 0.000 0.267 46 L C -0.583 176.331 176.870 0.074 0.000 1.009 46 L CA -0.847 53.999 54.840 0.012 0.000 0.819 46 L CB 2.604 44.585 42.059 -0.130 0.000 1.323 46 L HN 0.983 nan 8.230 nan 0.000 0.425 47 T N -2.897 111.717 114.554 0.100 0.000 2.900 47 T HA 0.568 4.918 4.350 0.000 0.000 0.303 47 T C 0.515 175.318 174.700 0.172 0.000 1.142 47 T CA -0.129 62.051 62.100 0.134 0.000 1.007 47 T CB 1.781 70.741 68.868 0.154 0.000 1.156 47 T HN 1.009 nan 8.240 nan 0.000 0.490 48 G N 0.705 109.603 108.800 0.164 0.000 2.203 48 G HA2 0.038 3.998 3.960 0.000 0.000 0.263 48 G HA3 0.038 3.998 3.960 0.000 0.000 0.263 48 G C 0.483 175.513 174.900 0.217 0.000 1.012 48 G CA 0.114 45.315 45.100 0.168 0.000 0.749 48 G HN 1.746 nan 8.290 nan 0.000 0.512 49 A N 0.365 123.353 122.820 0.280 0.000 2.537 49 A HA 0.502 4.822 4.320 0.000 0.000 0.260 49 A C 0.704 178.613 177.584 0.541 0.000 1.082 49 A CA 1.096 53.412 52.037 0.464 0.000 0.765 49 A CB 0.019 19.329 19.000 0.517 0.000 1.019 49 A HN 1.295 nan 8.150 nan 0.000 0.507 50 E N 2.686 123.106 120.200 0.368 0.000 2.340 50 E HA 0.408 4.758 4.350 0.000 0.000 0.273 50 E C -1.256 174.977 176.600 -0.613 0.000 0.891 50 E CA -0.896 55.469 56.400 -0.057 0.000 0.757 50 E CB 0.910 30.589 29.700 -0.034 0.000 1.231 50 E HN 0.537 nan 8.360 nan 0.000 0.439 51 Y N 2.390 121.840 120.300 -1.417 0.000 2.526 51 Y HA 0.080 4.630 4.550 0.000 0.000 0.330 51 Y C 0.985 176.474 175.900 -0.685 0.000 1.156 51 Y CA 1.314 58.469 58.100 -1.575 0.000 1.419 51 Y CB 1.219 38.946 38.460 -1.222 0.000 1.250 51 Y HN 0.746 nan 8.280 nan 0.000 0.540 52 T N 1.445 115.289 114.554 -1.183 0.000 2.969 52 T HA 0.614 4.964 4.350 0.000 0.000 0.250 52 T C 0.653 174.852 174.700 -0.835 0.000 1.021 52 T CA 0.223 61.884 62.100 -0.732 0.000 1.003 52 T CB 0.087 68.701 68.868 -0.423 0.000 1.040 52 T HN 1.172 nan 8.240 nan 0.000 0.492 53 G N 1.578 109.515 108.800 -1.437 0.000 2.369 53 G HA2 0.327 4.287 3.960 0.000 0.000 0.295 53 G HA3 0.327 4.287 3.960 0.000 0.000 0.295 53 G C -1.513 173.196 174.900 -0.319 0.000 1.298 53 G CA -0.401 44.266 45.100 -0.721 0.000 0.940 53 G HN 0.488 nan 8.290 nan 0.000 0.536 54 E N -0.413 119.771 120.200 -0.027 0.000 2.351 54 E HA 0.695 5.045 4.350 0.000 0.000 0.255 54 E C 0.514 177.108 176.600 -0.010 0.000 1.188 54 E CA 0.526 56.949 56.400 0.038 0.000 0.940 54 E CB 1.270 31.012 29.700 0.069 0.000 1.094 54 E HN 1.096 nan 8.360 nan 0.000 0.474 55 E N 0.647 120.856 120.200 0.015 0.000 3.190 55 E HA 0.413 4.763 4.350 0.000 0.000 0.249 55 E C 1.861 178.471 176.600 0.016 0.000 1.067 55 E CA 0.513 56.917 56.400 0.007 0.000 0.919 55 E CB -1.139 28.569 29.700 0.013 0.000 3.128 55 E HN 0.528 nan 8.360 nan 0.000 0.585 56 L N -0.945 120.291 121.223 0.023 0.000 2.265 56 L HA 0.430 4.770 4.340 0.000 0.000 0.195 56 L C 1.682 178.570 176.870 0.030 0.000 1.083 56 L CA 1.964 56.818 54.840 0.023 0.000 0.798 56 L CB 0.079 42.151 42.059 0.021 0.000 0.989 56 L HN 0.477 nan 8.230 nan 0.000 0.472 57 D N -0.983 119.440 120.400 0.038 0.000 2.783 57 D HA 0.445 5.085 4.640 0.000 0.000 0.306 57 D C 0.364 176.701 176.300 0.061 0.000 1.633 57 D CA 0.919 54.946 54.000 0.046 0.000 0.796 57 D CB 0.626 41.448 40.800 0.037 0.000 1.230 57 D HN 0.694 nan 8.370 nan 0.000 0.441 58 S N -0.351 115.389 115.700 0.066 0.000 2.718 58 S HA 0.650 5.120 4.470 0.000 0.000 0.300 58 S C 0.073 174.746 174.600 0.122 0.000 1.117 58 S CA -0.128 58.123 58.200 0.085 0.000 1.002 58 S CB 0.941 64.181 63.200 0.067 0.000 1.092 58 S HN 0.095 nan 8.310 nan 0.000 0.542 59 D N 0.498 121.002 120.400 0.175 0.000 2.441 59 D HA 0.652 5.292 4.640 0.000 0.000 0.231 59 D C 0.072 176.495 176.300 0.204 0.000 1.073 59 D CA -0.012 54.157 54.000 0.282 0.000 0.850 59 D CB 0.205 41.304 40.800 0.499 0.000 1.062 59 D HN 1.023 nan 8.370 nan 0.000 0.524 60 T N 0.898 115.417 114.554 -0.059 0.000 2.779 60 T HA 0.496 4.846 4.350 0.000 0.000 0.296 60 T C -0.447 174.068 174.700 -0.309 0.000 0.938 60 T CA -0.015 61.987 62.100 -0.163 0.000 1.119 60 T CB -0.154 68.577 68.868 -0.228 0.000 0.891 60 T HN 0.525 nan 8.240 nan 0.000 0.526 61 W N 1.058 122.062 121.300 -0.493 0.000 2.781 61 W HA 0.608 5.268 4.660 -0.000 0.000 0.345 61 W C 0.060 176.257 176.519 -0.537 0.000 1.085 61 W CA -0.546 56.470 57.345 -0.548 0.000 1.198 61 W CB 2.049 31.071 29.460 -0.730 0.000 1.423 61 W HN 0.750 nan 8.180 nan 0.000 0.532 62 Q N 1.667 121.454 119.800 -0.022 0.000 2.347 62 Q HA 0.799 5.139 4.340 0.000 0.000 0.271 62 Q C -1.189 174.972 176.000 0.268 0.000 1.064 62 Q CA -0.548 55.311 55.803 0.093 0.000 0.800 62 Q CB 2.167 30.919 28.738 0.022 0.000 1.304 62 Q HN 0.595 nan 8.270 nan 0.000 0.438 63 A N 2.863 125.882 122.820 0.332 0.000 2.588 63 A HA 0.578 4.898 4.320 0.000 0.000 0.290 63 A C -1.745 175.963 177.584 0.206 0.000 1.136 63 A CA -0.692 51.518 52.037 0.289 0.000 0.681 63 A CB 1.980 21.174 19.000 0.323 0.000 1.282 63 A HN 0.752 nan 8.150 nan 0.000 0.421 64 E N 0.341 120.653 120.200 0.186 0.000 2.129 64 E HA 0.479 4.829 4.350 0.000 0.000 0.268 64 E C -1.536 175.195 176.600 0.218 0.000 0.900 64 E CA -0.615 55.890 56.400 0.174 0.000 0.755 64 E CB 1.153 30.970 29.700 0.195 0.000 1.117 64 E HN 0.557 nan 8.360 nan 0.000 0.410 65 L N 6.078 127.386 121.223 0.142 0.000 2.281 65 L HA 0.267 4.607 4.340 0.000 0.000 0.285 65 L C -1.131 175.783 176.870 0.073 0.000 1.074 65 L CA -0.007 54.894 54.840 0.101 0.000 0.817 65 L CB 0.438 42.531 42.059 0.058 0.000 1.168 65 L HN 0.600 nan 8.230 nan 0.000 0.434 66 H N 5.768 124.644 119.070 -0.324 0.000 2.457 66 H HA 0.484 5.040 4.556 0.000 0.000 0.335 66 H C -0.958 174.157 175.328 -0.355 0.000 1.115 66 H CA -0.852 54.911 56.048 -0.474 0.000 1.219 66 H CB 2.076 31.166 29.762 -1.121 0.000 1.471 66 H HN 0.448 nan 8.280 nan 0.000 0.491 67 I N 2.502 123.023 120.570 -0.081 0.000 2.448 67 I HA 0.088 4.258 4.170 0.000 0.000 0.281 67 I C -0.166 175.927 176.117 -0.040 0.000 1.027 67 I CA -0.022 61.276 61.300 -0.005 0.000 1.111 67 I CB 1.781 39.809 38.000 0.045 0.000 1.236 67 I HN 0.559 nan 8.210 nan 0.000 0.452 68 E N 5.257 125.473 120.200 0.026 0.000 2.187 68 E HA 0.655 5.005 4.350 0.000 0.000 0.268 68 E C -1.449 175.071 176.600 -0.133 0.000 0.896 68 E CA -0.691 55.649 56.400 -0.100 0.000 0.766 68 E CB 1.822 31.505 29.700 -0.028 0.000 1.142 68 E HN 0.311 nan 8.360 nan 0.000 0.408 69 V N 5.374 125.087 119.914 -0.334 0.000 2.394 69 V HA 0.367 4.487 4.120 0.000 0.000 0.282 69 V C -0.745 175.054 176.094 -0.491 0.000 1.031 69 V CA -0.482 61.619 62.300 -0.331 0.000 0.881 69 V CB 0.495 32.118 31.823 -0.334 0.000 0.982 69 V HN 0.530 nan 8.190 nan 0.000 0.451 70 F N 5.442 125.174 119.950 -0.364 0.000 2.443 70 F HA 0.766 5.293 4.527 0.000 0.000 0.335 70 F C 0.127 175.818 175.800 -0.183 0.000 1.104 70 F CA -0.616 57.189 58.000 -0.326 0.000 1.013 70 F CB 1.344 39.932 39.000 -0.687 0.000 1.136 70 F HN 0.193 nan 8.300 nan 0.000 0.470 71 L N 2.133 123.400 121.223 0.073 0.000 2.301 71 L HA 0.578 4.918 4.340 0.000 0.000 0.249 71 L C -2.628 174.082 176.870 -0.268 0.000 1.069 71 L CA -2.541 52.272 54.840 -0.045 0.000 0.865 71 L CB 2.518 44.535 42.059 -0.069 0.000 1.467 71 L HN 0.265 nan 8.230 nan 0.000 0.419 72 P HA 0.010 nan 4.420 nan 0.000 0.267 72 P C -0.002 177.168 177.300 -0.217 0.000 1.200 72 P CA 0.204 63.031 63.100 -0.454 0.000 0.772 72 P CB 0.748 32.259 31.700 -0.315 0.000 0.855 73 A N 3.067 125.770 122.820 -0.194 0.000 1.927 73 A HA -0.262 4.058 4.320 0.000 0.000 0.220 73 A C 1.734 179.260 177.584 -0.097 0.000 1.185 73 A CA 1.690 53.650 52.037 -0.128 0.000 0.639 73 A CB -0.975 17.940 19.000 -0.142 0.000 0.820 73 A HN 0.557 nan 8.150 nan 0.000 0.451 74 Q N -0.164 119.580 119.800 -0.093 0.000 2.432 74 Q HA 0.087 4.427 4.340 0.000 0.000 0.205 74 Q C 1.075 177.046 176.000 -0.048 0.000 0.945 74 Q CA 0.647 56.411 55.803 -0.066 0.000 0.924 74 Q CB -1.156 27.547 28.738 -0.060 0.000 1.016 74 Q HN 0.695 nan 8.270 nan 0.000 0.503 75 V N 1.155 121.041 119.914 -0.047 0.000 2.901 75 V HA 0.164 4.284 4.120 0.000 0.000 0.307 75 V C -2.057 174.033 176.094 -0.007 0.000 1.084 75 V CA -1.482 60.806 62.300 -0.020 0.000 1.184 75 V CB -0.299 31.518 31.823 -0.008 0.000 0.941 75 V HN 0.020 nan 8.190 nan 0.000 0.493 76 P HA 0.229 nan 4.420 nan 0.000 0.271 76 P C 0.638 177.950 177.300 0.021 0.000 1.218 76 P CA 0.289 63.390 63.100 0.002 0.000 0.780 76 P CB 1.266 32.972 31.700 0.009 0.000 0.901 77 A N 2.709 125.524 122.820 -0.008 0.000 1.978 77 A HA -0.163 4.157 4.320 0.000 0.000 0.220 77 A C 2.311 179.957 177.584 0.104 0.000 1.170 77 A CA 1.926 53.969 52.037 0.011 0.000 0.636 77 A CB -1.406 17.493 19.000 -0.168 0.000 0.810 77 A HN 0.574 nan 8.150 nan 0.000 0.448 78 S N -0.908 114.836 115.700 0.073 0.000 2.419 78 S HA -0.160 4.310 4.470 0.000 0.000 0.233 78 S C 1.864 176.548 174.600 0.140 0.000 1.016 78 S CA 1.304 59.566 58.200 0.102 0.000 0.974 78 S CB -0.196 63.042 63.200 0.063 0.000 0.786 78 S HN 0.763 nan 8.310 nan 0.000 0.492 79 E N 0.792 121.070 120.200 0.130 0.000 2.106 79 E HA -0.086 4.264 4.350 0.000 0.000 0.192 79 E C 1.856 178.593 176.600 0.228 0.000 0.984 79 E CA 0.712 57.209 56.400 0.162 0.000 0.806 79 E CB -0.064 29.711 29.700 0.125 0.000 0.750 79 E HN 0.438 nan 8.360 nan 0.000 0.458 80 L N 0.851 122.200 121.223 0.211 0.000 2.027 80 L HA -0.188 4.152 4.340 0.000 0.000 0.206 80 L C 2.159 179.231 176.870 0.335 0.000 1.074 80 L CA 1.086 56.066 54.840 0.234 0.000 0.745 80 L CB -0.333 41.854 42.059 0.213 0.000 0.898 80 L HN 0.079 nan 8.230 nan 0.000 0.433 81 D N 0.387 120.996 120.400 0.349 0.000 2.104 81 D HA -0.185 4.455 4.640 0.000 0.000 0.194 81 D C 2.236 178.707 176.300 0.284 0.000 0.994 81 D CA 1.612 55.821 54.000 0.348 0.000 0.830 81 D CB -0.148 40.814 40.800 0.270 0.000 0.959 81 D HN 0.304 nan 8.370 nan 0.000 0.452 82 A N 0.568 123.531 122.820 0.238 0.000 1.972 82 A HA -0.142 4.178 4.320 0.000 0.000 0.219 82 A C 1.234 178.949 177.584 0.220 0.000 1.169 82 A CA 0.546 52.695 52.037 0.187 0.000 0.635 82 A CB -0.589 18.499 19.000 0.146 0.000 0.810 82 A HN 0.331 nan 8.150 nan 0.000 0.446 86 S N -0.007 115.757 115.700 0.106 0.000 2.441 86 S HA 0.175 4.645 4.470 0.000 0.000 0.224 86 S C 1.724 176.380 174.600 0.092 0.000 1.043 86 S CA 0.599 58.832 58.200 0.055 0.000 0.948 86 S CB 0.048 63.229 63.200 -0.033 0.000 0.810 86 S HN 0.260 nan 8.310 nan 0.000 0.504 87 R N -0.478 120.041 120.500 0.031 0.000 2.419 87 R HA 0.449 4.789 4.340 0.000 0.000 0.235 87 R C 0.966 177.376 176.300 0.182 0.000 0.899 87 R CA -0.001 56.177 56.100 0.129 0.000 1.048 87 R CB 0.311 30.517 30.300 -0.157 0.000 1.182 87 R HN 0.342 nan 8.270 nan 0.000 0.544 88 I N -0.823 119.845 120.570 0.164 0.000 3.393 88 I HA 0.017 4.187 4.170 0.000 0.000 0.250 88 I C 1.727 177.877 176.117 0.055 0.000 1.122 88 I CA 0.705 62.078 61.300 0.122 0.000 1.484 88 I CB -1.234 36.836 38.000 0.116 0.000 1.468 88 I HN -0.018 nan 8.210 nan 0.000 0.461 89 Y N 1.998 122.360 120.300 0.102 0.000 2.102 89 Y HA -0.220 4.330 4.550 0.000 0.000 0.280 89 Y C -0.122 175.784 175.900 0.011 0.000 1.178 89 Y CA 2.336 60.482 58.100 0.076 0.000 1.146 89 Y CB -2.047 36.450 38.460 0.061 0.000 0.968 89 Y HN 0.221 nan 8.280 nan 0.000 0.504 90 P HA -0.145 nan 4.420 nan 0.000 0.217 90 P C 0.354 177.591 177.300 -0.105 0.000 1.148 90 P CA 1.220 64.307 63.100 -0.022 0.000 0.828 90 P CB -0.017 31.618 31.700 -0.108 0.000 0.783 94 D N 0.847 121.228 120.400 -0.031 0.000 2.312 94 D HA 0.599 5.239 4.640 0.000 0.000 0.229 94 D C -1.075 175.197 176.300 -0.047 0.000 1.337 94 D CA -0.216 53.762 54.000 -0.036 0.000 0.964 94 D CB -0.015 40.772 40.800 -0.022 0.000 1.456 94 D HN 0.535 nan 8.370 nan 0.000 0.547 95 I N 2.678 123.211 120.570 -0.060 0.000 2.557 95 I HA 0.279 4.449 4.170 0.000 0.000 0.277 95 I C -1.353 174.733 176.117 -0.052 0.000 1.106 95 I CA -2.057 59.206 61.300 -0.060 0.000 1.180 95 I CB 1.918 39.870 38.000 -0.080 0.000 1.392 95 I HN 0.294 nan 8.210 nan 0.000 0.506 96 P HA -0.269 nan 4.420 nan 0.000 0.216 96 P C 1.465 178.747 177.300 -0.030 0.000 1.150 96 P CA 1.610 64.692 63.100 -0.029 0.000 0.843 96 P CB 0.445 32.131 31.700 -0.022 0.000 0.787 97 A N -0.136 122.663 122.820 -0.034 0.000 1.902 97 A HA -0.171 4.149 4.320 0.000 0.000 0.217 97 A C 2.285 179.845 177.584 -0.040 0.000 1.181 97 A CA 1.719 53.736 52.037 -0.034 0.000 0.623 97 A CB -1.583 17.395 19.000 -0.037 0.000 0.818 97 A HN 0.221 nan 8.150 nan 0.000 0.443 98 L N -0.038 121.154 121.223 -0.052 0.000 2.027 98 L HA -0.073 4.267 4.340 0.000 0.000 0.206 98 L C 2.462 179.302 176.870 -0.050 0.000 1.074 98 L CA 2.579 57.380 54.840 -0.064 0.000 0.745 98 L CB -0.785 41.221 42.059 -0.089 0.000 0.898 98 L HN 0.279 nan 8.230 nan 0.000 0.433 99 S N 0.056 115.730 115.700 -0.044 0.000 2.374 99 S HA -0.217 4.253 4.470 0.000 0.000 0.227 99 S C 1.577 176.171 174.600 -0.010 0.000 1.037 99 S CA 1.534 59.718 58.200 -0.027 0.000 1.024 99 S CB -0.638 62.547 63.200 -0.024 0.000 0.861 99 S HN 0.579 nan 8.310 nan 0.000 0.456 100 D N 1.256 121.649 120.400 -0.012 0.000 2.218 100 D HA -0.033 4.607 4.640 0.000 0.000 0.204 100 D C 1.683 177.987 176.300 0.007 0.000 0.976 100 D CA 0.780 54.779 54.000 -0.002 0.000 0.853 100 D CB -0.199 40.597 40.800 -0.007 0.000 0.939 100 D HN 0.371 nan 8.370 nan 0.000 0.481 101 L N 0.625 121.847 121.223 -0.002 0.000 2.418 101 L HA 0.153 4.493 4.340 0.000 0.000 0.218 101 L C 1.403 178.299 176.870 0.045 0.000 1.125 101 L CA 0.174 55.018 54.840 0.006 0.000 0.835 101 L CB -0.087 41.954 42.059 -0.031 0.000 0.953 101 L HN 0.033 nan 8.230 nan 0.000 0.454 102 I N -4.353 116.244 120.570 0.046 0.000 3.023 102 I HA 0.330 4.500 4.170 0.000 0.000 0.312 102 I C 0.996 177.170 176.117 0.094 0.000 1.056 102 I CA -0.550 60.813 61.300 0.105 0.000 1.033 102 I CB 1.876 39.922 38.000 0.077 0.000 1.233 102 I HN -0.118 nan 8.210 nan 0.000 0.462 103 T N -1.165 113.461 114.554 0.120 0.000 3.022 103 T HA 0.334 4.684 4.350 0.000 0.000 0.250 103 T C 0.552 175.289 174.700 0.062 0.000 1.060 103 T CA 0.426 62.573 62.100 0.079 0.000 1.013 103 T CB -0.442 68.470 68.868 0.073 0.000 0.982 103 T HN 0.994 nan 8.240 nan 0.000 0.508 107 A N 3.669 126.589 122.820 0.168 0.000 2.429 107 A HA 0.728 5.048 4.320 0.000 0.000 0.242 107 A C 1.059 178.595 177.584 -0.080 0.000 1.088 107 A CA 1.008 53.011 52.037 -0.056 0.000 0.784 107 A CB 1.052 20.014 19.000 -0.063 0.000 1.038 107 A HN 1.730 nan 8.150 nan 0.000 0.501 108 S N -0.509 115.079 115.700 -0.185 0.000 4.207 108 S HA 0.560 5.030 4.470 0.000 0.000 0.177 108 S C 0.632 175.168 174.600 -0.107 0.000 0.981 108 S CA 0.806 58.939 58.200 -0.113 0.000 1.097 108 S CB -0.128 63.004 63.200 -0.113 0.000 1.525 108 S HN 1.686 nan 8.310 nan 0.000 0.686 109 G N -0.312 108.399 108.800 -0.149 0.000 2.766 109 G HA2 0.622 4.582 3.960 0.000 0.000 0.288 109 G HA3 0.622 4.582 3.960 0.000 0.000 0.288 109 G C -2.315 172.544 174.900 -0.069 0.000 1.408 109 G CA -0.475 44.572 45.100 -0.088 0.000 0.852 109 G HN 0.396 nan 8.290 nan 0.000 0.487 110 Y N 0.932 121.129 120.300 -0.171 0.000 2.301 110 Y HA 0.412 4.962 4.550 0.000 0.000 0.325 110 Y C -1.219 174.519 175.900 -0.270 0.000 1.103 110 Y CA -0.850 57.117 58.100 -0.221 0.000 1.182 110 Y CB 1.440 39.809 38.460 -0.152 0.000 1.139 110 Y HN 0.418 nan 8.280 nan 0.000 0.443 111 D N 4.615 124.688 120.400 -0.545 0.000 2.342 111 D HA 0.225 4.865 4.640 0.000 0.000 0.243 111 D C -1.299 174.661 176.300 -0.567 0.000 1.019 111 D CA -0.391 53.371 54.000 -0.396 0.000 0.864 111 D CB 1.879 42.572 40.800 -0.178 0.000 1.315 111 D HN 0.455 nan 8.370 nan 0.000 0.468 112 Y N 1.256 121.495 120.300 -0.102 0.000 2.385 112 Y HA 0.342 4.892 4.550 0.000 0.000 0.341 112 Y C 0.820 176.701 175.900 -0.033 0.000 0.965 112 Y CA -0.498 57.556 58.100 -0.076 0.000 1.180 112 Y CB 1.063 39.511 38.460 -0.019 0.000 1.139 112 Y HN -0.025 nan 8.280 nan 0.000 0.502 113 R N 2.918 123.476 120.500 0.096 0.000 2.902 113 R HA 0.797 5.137 4.340 0.000 0.000 0.258 113 R C -0.613 175.759 176.300 0.119 0.000 1.071 113 R CA -1.322 54.850 56.100 0.120 0.000 1.024 113 R CB 2.290 32.689 30.300 0.165 0.000 1.184 113 R HN 0.700 nan 8.270 nan 0.000 0.492 114 R N -0.726 119.738 120.500 -0.060 0.000 2.781 114 R HA 0.319 4.659 4.340 0.000 0.000 0.269 114 R C -1.465 174.224 176.300 -1.019 0.000 1.025 114 R CA -1.007 54.811 56.100 -0.470 0.000 0.914 114 R CB 0.744 30.872 30.300 -0.286 0.000 1.236 114 R HN 0.388 nan 8.270 nan 0.000 0.465 115 D N 0.496 119.985 120.400 -1.519 0.000 2.402 115 D HA 0.084 4.724 4.640 0.000 0.000 0.235 115 D C -0.085 175.910 176.300 -0.508 0.000 1.226 115 D CA -0.129 53.116 54.000 -1.257 0.000 0.918 115 D CB 0.638 40.553 40.800 -1.475 0.000 1.043 115 D HN 0.439 nan 8.370 nan 0.000 0.506 116 D N 2.623 122.850 120.400 -0.289 0.000 2.183 116 D HA -0.127 4.513 4.640 0.000 0.000 0.203 116 D C 1.461 177.701 176.300 -0.100 0.000 0.969 116 D CA 1.317 55.225 54.000 -0.153 0.000 0.842 116 D CB 0.067 40.818 40.800 -0.082 0.000 0.957 116 D HN 0.718 nan 8.370 nan 0.000 0.484 117 D N 0.699 121.055 120.400 -0.073 0.000 2.103 117 D HA 0.145 4.785 4.640 0.000 0.000 0.199 117 D C 1.988 178.265 176.300 -0.039 0.000 0.978 117 D CA 1.580 55.560 54.000 -0.032 0.000 0.829 117 D CB -0.209 40.596 40.800 0.008 0.000 0.981 117 D HN 0.262 nan 8.370 nan 0.000 0.464 118 A N -1.878 120.910 122.820 -0.053 0.000 2.070 118 A HA 0.539 4.859 4.320 0.000 0.000 0.202 118 A C 2.254 179.786 177.584 -0.087 0.000 1.277 118 A CA 1.366 53.379 52.037 -0.041 0.000 0.872 118 A CB 0.292 19.302 19.000 0.016 0.000 0.933 118 A HN 1.641 nan 8.150 nan 0.000 0.475 119 G N -0.215 108.479 108.800 -0.177 0.000 2.171 119 G HA2 -0.202 3.758 3.960 0.000 0.000 0.238 119 G HA3 -0.202 3.758 3.960 0.000 0.000 0.238 119 G C 0.579 175.372 174.900 -0.178 0.000 1.039 119 G CA 0.442 45.414 45.100 -0.212 0.000 0.759 119 G HN 0.466 nan 8.290 nan 0.000 0.501 120 L N -1.516 119.614 121.223 -0.155 0.000 2.375 120 L HA 0.308 4.648 4.340 0.000 0.000 0.215 120 L C 1.677 178.531 176.870 -0.026 0.000 1.108 120 L CA 0.500 55.326 54.840 -0.023 0.000 0.830 120 L CB -0.224 41.943 42.059 0.180 0.000 0.959 120 L HN 0.632 nan 8.230 nan 0.000 0.457 121 W N -1.429 119.844 121.300 -0.046 0.000 3.032 121 W HA 0.678 5.338 4.660 0.000 0.000 0.341 121 W C -0.972 175.522 176.519 -0.043 0.000 1.202 121 W CA -0.987 56.298 57.345 -0.101 0.000 1.132 121 W CB 1.335 30.839 29.460 0.074 0.000 1.465 121 W HN -0.345 nan 8.180 nan 0.000 0.576 122 S N 1.224 117.149 115.700 0.374 0.000 2.547 122 S HA 0.700 5.170 4.470 0.000 0.000 0.281 122 S C -0.925 173.847 174.600 0.286 0.000 1.118 122 S CA -0.204 58.140 58.200 0.239 0.000 0.947 122 S CB 1.425 64.658 63.200 0.056 0.000 1.053 122 S HN 0.832 nan 8.310 nan 0.000 0.482 123 S N 2.624 118.450 115.700 0.210 0.000 2.651 123 S HA 0.917 5.387 4.470 0.000 0.000 0.279 123 S C -0.855 173.658 174.600 -0.146 0.000 1.148 123 S CA -0.718 57.410 58.200 -0.119 0.000 0.837 123 S CB 1.418 64.263 63.200 -0.592 0.000 1.138 123 S HN 1.400 nan 8.310 nan 0.000 0.478 124 A N 0.704 123.334 122.820 -0.318 0.000 2.343 124 A HA 0.731 5.051 4.320 0.000 0.000 0.316 124 A C -1.356 175.889 177.584 -0.565 0.000 1.104 124 A CA -0.468 51.260 52.037 -0.516 0.000 0.768 124 A CB 1.192 19.956 19.000 -0.394 0.000 1.213 124 A HN 0.819 nan 8.150 nan 0.000 0.456 125 D N 2.464 122.472 120.400 -0.653 0.000 2.462 125 D HA 0.410 5.050 4.640 0.000 0.000 0.245 125 D C -1.284 174.719 176.300 -0.495 0.000 1.122 125 D CA -0.217 53.517 54.000 -0.442 0.000 0.864 125 D CB 1.081 41.737 40.800 -0.239 0.000 1.098 125 D HN 0.307 nan 8.370 nan 0.000 0.541 126 L N 4.408 125.405 121.223 -0.376 0.000 2.281 126 L HA 0.532 4.872 4.340 0.000 0.000 0.285 126 L C -0.276 176.406 176.870 -0.313 0.000 1.074 126 L CA 0.077 54.741 54.840 -0.294 0.000 0.817 126 L CB 0.815 42.757 42.059 -0.196 0.000 1.168 126 L HN 0.494 nan 8.230 nan 0.000 0.434 127 T N 1.596 115.908 114.554 -0.402 0.000 2.863 127 T HA 0.647 4.997 4.350 0.000 0.000 0.285 127 T C -0.776 173.685 174.700 -0.398 0.000 1.009 127 T CA -0.588 61.269 62.100 -0.406 0.000 0.989 127 T CB 1.149 69.694 68.868 -0.539 0.000 1.004 127 T HN 0.338 nan 8.240 nan 0.000 0.455 128 Y N 0.435 120.663 120.300 -0.120 0.000 2.462 128 Y HA 0.583 5.133 4.550 0.000 0.000 0.346 128 Y C -0.221 175.666 175.900 -0.022 0.000 0.976 128 Y CA -1.267 56.805 58.100 -0.048 0.000 1.044 128 Y CB 2.159 40.602 38.460 -0.029 0.000 1.230 128 Y HN 0.555 nan 8.280 nan 0.000 0.455 129 V N 5.339 125.345 119.914 0.152 0.000 2.432 129 V HA 0.439 4.559 4.120 0.000 0.000 0.275 129 V C -0.018 176.165 176.094 0.149 0.000 1.043 129 V CA -0.524 61.849 62.300 0.122 0.000 0.925 129 V CB 0.595 32.467 31.823 0.082 0.000 0.985 129 V HN 0.622 nan 8.190 nan 0.000 0.466 130 I N 2.401 123.070 120.570 0.166 0.000 2.785 130 I HA 0.949 5.119 4.170 0.000 0.000 0.302 130 I C -0.161 176.114 176.117 0.265 0.000 1.069 130 I CA -0.493 60.919 61.300 0.187 0.000 1.045 130 I CB 2.725 40.819 38.000 0.158 0.000 1.236 130 I HN 0.613 nan 8.210 nan 0.000 0.429 131 T N 1.359 116.065 114.554 0.254 0.000 2.893 131 T HA 0.821 5.171 4.350 0.000 0.000 0.291 131 T C -0.904 173.980 174.700 0.307 0.000 1.028 131 T CA -0.558 61.660 62.100 0.197 0.000 0.995 131 T CB 1.696 70.604 68.868 0.067 0.000 1.051 131 T HN 1.001 nan 8.240 nan 0.000 0.470 132 Y N -2.777 117.597 120.300 0.124 0.000 2.779 132 Y HA 0.799 5.349 4.550 0.000 0.000 0.340 132 Y C -0.329 175.661 175.900 0.151 0.000 1.252 132 Y CA -1.032 57.134 58.100 0.110 0.000 1.072 132 Y CB -0.086 38.429 38.460 0.091 0.000 1.343 132 Y HN 0.887 nan 8.280 nan 0.000 0.450 133 E N 0.000 120.332 120.200 0.220 0.000 2.725 133 E HA 0.000 4.350 4.350 0.000 0.000 0.291 133 E CA 0.000 56.494 56.400 0.156 0.000 0.976 133 E CB 0.000 29.774 29.700 0.123 0.000 0.812 133 E HN 0.000 nan 8.360 nan 0.000 0.440