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 3i6j_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.605 176.600 0.009 0.000 0.988 1 K CA 0.000 56.292 56.287 0.008 0.000 0.838 1 K CB 0.000 32.506 32.500 0.010 0.000 1.064 2 E N 2.195 122.401 120.200 0.010 0.000 2.360 2 E HA 0.056 4.406 4.350 0.001 0.000 0.269 2 E C -0.135 176.472 176.600 0.013 0.000 1.022 2 E CA -0.061 56.345 56.400 0.011 0.000 0.887 2 E CB 0.789 30.495 29.700 0.010 0.000 0.990 2 E HN 0.511 nan 8.360 nan 0.000 0.426 3 T N 1.260 115.821 114.554 0.012 0.000 2.802 3 T HA 0.222 4.572 4.350 0.001 0.000 0.305 3 T C 1.179 175.886 174.700 0.011 0.000 1.053 3 T CA -0.121 61.985 62.100 0.009 0.000 1.058 3 T CB 1.463 70.334 68.868 0.005 0.000 0.988 3 T HN 0.513 nan 8.240 nan 0.000 0.539 4 A N 1.619 124.437 122.820 -0.004 0.000 1.933 4 A HA 0.203 4.524 4.320 0.001 0.000 0.218 4 A C 2.664 180.247 177.584 -0.001 0.000 1.175 4 A CA 1.686 53.711 52.037 -0.020 0.000 0.628 4 A CB -1.491 17.463 19.000 -0.077 0.000 0.814 4 A HN 1.253 nan 8.150 nan 0.000 0.444 5 A N -0.183 122.630 122.820 -0.012 0.000 1.898 5 A HA 0.194 4.514 4.320 0.001 0.000 0.216 5 A C 2.474 180.110 177.584 0.087 0.000 1.181 5 A CA 1.958 54.001 52.037 0.010 0.000 0.620 5 A CB -0.914 18.071 19.000 -0.026 0.000 0.819 5 A HN 1.017 nan 8.150 nan 0.000 0.442 6 A N -0.291 122.563 122.820 0.056 0.000 1.930 6 A HA -0.116 4.204 4.320 0.001 0.000 0.217 6 A C 2.112 179.733 177.584 0.062 0.000 1.175 6 A CA 1.858 53.929 52.037 0.057 0.000 0.627 6 A CB -0.402 18.616 19.000 0.030 0.000 0.815 6 A HN 0.552 nan 8.150 nan 0.000 0.443 7 K N -1.373 119.063 120.400 0.061 0.000 2.057 7 K HA -0.158 4.163 4.320 0.001 0.000 0.207 7 K C 1.782 178.418 176.600 0.059 0.000 1.049 7 K CA 1.589 57.901 56.287 0.041 0.000 0.931 7 K CB -0.340 32.187 32.500 0.044 0.000 0.714 7 K HN 0.392 nan 8.250 nan 0.000 0.440 8 F N 2.281 122.239 119.950 0.013 0.000 2.126 8 F HA -0.188 4.339 4.527 0.000 0.000 0.299 8 F C 1.781 177.622 175.800 0.068 0.000 1.096 8 F CA 1.869 59.927 58.000 0.096 0.000 1.255 8 F CB -0.059 38.985 39.000 0.073 0.000 0.997 8 F HN 0.144 nan 8.300 nan 0.000 0.479 9 E N -0.061 120.271 120.200 0.219 0.000 2.058 9 E HA -0.279 4.072 4.350 0.001 0.000 0.194 9 E C 2.345 178.927 176.600 -0.031 0.000 0.997 9 E CA 1.486 57.954 56.400 0.114 0.000 0.801 9 E CB -0.339 29.439 29.700 0.129 0.000 0.746 9 E HN 0.375 nan 8.360 nan 0.000 0.450 10 R N 0.863 121.339 120.500 -0.041 0.000 2.081 10 R HA -0.188 4.153 4.340 0.001 0.000 0.235 10 R C 2.158 178.369 176.300 -0.148 0.000 1.131 10 R CA 1.687 57.748 56.100 -0.064 0.000 0.960 10 R CB 0.038 30.309 30.300 -0.050 0.000 0.856 10 R HN 0.224 nan 8.270 nan 0.000 0.436 11 Q N -1.559 118.030 119.800 -0.352 0.000 2.245 11 Q HA -0.077 4.263 4.340 0.001 0.000 0.201 11 Q C 0.943 176.285 176.000 -1.098 0.000 0.955 11 Q CA 0.840 56.212 55.803 -0.719 0.000 0.870 11 Q CB 0.416 28.582 28.738 -0.953 0.000 0.945 11 Q HN 0.572 nan 8.270 nan 0.000 0.461 12 H N -2.015 116.714 119.070 -0.568 0.000 3.360 12 H HA 0.254 4.811 4.556 0.001 0.000 0.262 12 H C -0.009 175.115 175.328 -0.340 0.000 1.149 12 H CA 0.021 55.640 56.048 -0.715 0.000 1.181 12 H CB 0.911 29.994 29.762 -1.133 0.000 1.564 12 H HN 0.088 nan 8.280 nan 0.000 0.565 13 M N 1.395 120.965 119.600 -0.049 0.000 2.180 13 M HA 0.219 4.700 4.480 0.001 0.000 0.350 13 M C -0.537 175.815 176.300 0.088 0.000 1.125 13 M CA -0.297 55.033 55.300 0.050 0.000 1.031 13 M CB 1.689 34.332 32.600 0.071 0.000 1.623 13 M HN -0.035 nan 8.290 nan 0.000 0.451 14 D N 1.296 121.712 120.400 0.027 0.000 2.429 14 D HA 0.311 4.951 4.640 0.001 0.000 0.255 14 D C -0.098 176.223 176.300 0.035 0.000 1.257 14 D CA -0.056 53.935 54.000 -0.015 0.000 0.890 14 D CB 0.830 41.567 40.800 -0.105 0.000 1.267 14 D HN 0.419 nan 8.370 nan 0.000 0.521 15 S N 0.064 115.798 115.700 0.057 0.000 2.603 15 S HA -0.048 4.422 4.470 0.001 0.000 0.220 15 S C 1.650 176.298 174.600 0.080 0.000 0.967 15 S CA 0.421 58.668 58.200 0.078 0.000 0.920 15 S CB 0.115 63.352 63.200 0.062 0.000 0.773 15 S HN 0.520 nan 8.310 nan 0.000 0.529 16 S N 1.065 116.812 115.700 0.078 0.000 2.575 16 S HA 0.101 4.571 4.470 0.001 0.000 0.215 16 S C 0.740 175.381 174.600 0.069 0.000 0.966 16 S CA -0.149 58.086 58.200 0.058 0.000 0.911 16 S CB -0.174 63.046 63.200 0.035 0.000 0.780 16 S HN 0.482 nan 8.310 nan 0.000 0.514 17 T N -1.034 113.592 114.554 0.120 0.000 2.909 17 T HA 0.565 4.915 4.350 0.001 0.000 0.299 17 T C 0.747 175.467 174.700 0.034 0.000 1.073 17 T CA -0.092 62.051 62.100 0.071 0.000 0.999 17 T CB 1.760 70.674 68.868 0.077 0.000 1.098 17 T HN 0.090 nan 8.240 nan 0.000 0.477 18 S N 0.757 116.409 115.700 -0.080 0.000 2.461 18 S HA 0.527 4.997 4.470 0.001 0.000 0.228 18 S C 0.876 175.266 174.600 -0.350 0.000 1.005 18 S CA 0.141 58.270 58.200 -0.118 0.000 0.942 18 S CB -0.401 62.748 63.200 -0.084 0.000 0.776 18 S HN 1.658 nan 8.310 nan 0.000 0.514 19 A N 0.025 122.494 122.820 -0.586 0.000 2.583 19 A HA 0.726 5.046 4.320 0.001 0.000 0.292 19 A C -0.647 176.493 177.584 -0.741 0.000 1.045 19 A CA -0.539 50.994 52.037 -0.840 0.000 0.672 19 A CB 0.013 18.775 19.000 -0.396 0.000 1.283 19 A HN 1.056 nan 8.150 nan 0.000 0.419 20 A N 0.739 123.106 122.820 -0.756 0.000 2.548 20 A HA 0.473 4.793 4.320 0.001 0.000 0.247 20 A C 1.226 178.647 177.584 -0.272 0.000 1.067 20 A CA 0.659 52.329 52.037 -0.613 0.000 0.757 20 A CB -0.349 18.313 19.000 -0.563 0.000 0.996 20 A HN 2.064 nan 8.150 nan 0.000 0.504 21 S N 1.000 116.617 115.700 -0.138 0.000 2.556 21 S HA 0.368 4.838 4.470 0.001 0.000 0.216 21 S C 0.511 175.098 174.600 -0.021 0.000 0.970 21 S CA 0.446 58.605 58.200 -0.069 0.000 0.912 21 S CB -0.481 62.695 63.200 -0.040 0.000 0.790 21 S HN 1.989 nan 8.310 nan 0.000 0.504 22 S N 0.335 116.040 115.700 0.009 0.000 2.611 22 S HA 0.434 4.904 4.470 0.001 0.000 0.268 22 S C 0.573 175.214 174.600 0.069 0.000 1.156 22 S CA 0.013 58.233 58.200 0.035 0.000 0.817 22 S CB 0.710 63.934 63.200 0.040 0.000 1.122 22 S HN 0.412 nan 8.310 nan 0.000 0.466 23 S N 1.055 116.791 115.700 0.059 0.000 2.474 23 S HA -0.045 4.426 4.470 0.001 0.000 0.235 23 S C 0.934 175.594 174.600 0.099 0.000 0.997 23 S CA 0.879 59.124 58.200 0.075 0.000 0.949 23 S CB -0.774 62.458 63.200 0.054 0.000 0.766 23 S HN 0.683 nan 8.310 nan 0.000 0.517 24 N N 0.343 119.098 118.700 0.090 0.000 2.336 24 N HA 0.108 4.848 4.740 0.001 0.000 0.189 24 N C 0.919 176.476 175.510 0.079 0.000 1.113 24 N CA 0.211 53.307 53.050 0.077 0.000 0.858 24 N CB -0.377 38.136 38.487 0.043 0.000 0.970 24 N HN 0.592 nan 8.380 nan 0.000 0.471 25 Y N 1.369 121.664 120.300 -0.008 0.000 2.081 25 Y HA -0.343 4.208 4.550 0.002 0.000 0.280 25 Y C 2.301 178.162 175.900 -0.065 0.000 1.163 25 Y CA 1.659 59.734 58.100 -0.040 0.000 1.135 25 Y CB -0.460 37.985 38.460 -0.026 0.000 0.970 25 Y HN 0.045 nan 8.280 nan 0.000 0.498 26 c N 0.745 119.382 118.600 0.062 0.000 2.453 26 c HA -0.174 4.397 4.570 0.001 0.000 0.277 26 c C 2.507 176.506 174.090 -0.152 0.000 1.262 26 c CA 1.229 57.520 56.329 -0.065 0.000 1.718 26 c CB -1.401 41.180 42.510 0.118 0.000 2.031 26 c HN 0.645 nan 8.230 nan 0.000 0.480 27 N N 0.893 119.606 118.700 0.023 0.000 2.094 27 N HA -0.177 4.563 4.740 0.001 0.000 0.191 27 N C 1.745 177.217 175.510 -0.062 0.000 1.023 27 N CA 1.525 54.617 53.050 0.070 0.000 0.857 27 N CB -0.560 37.983 38.487 0.094 0.000 1.013 27 N HN 0.666 nan 8.380 nan 0.000 0.426 28 Q N -0.579 119.134 119.800 -0.144 0.000 2.046 28 Q HA 0.061 4.402 4.340 0.001 0.000 0.200 28 Q C 1.919 177.745 176.000 -0.290 0.000 0.975 28 Q CA 0.924 56.612 55.803 -0.190 0.000 0.836 28 Q CB -0.011 28.611 28.738 -0.194 0.000 0.896 28 Q HN 0.295 nan 8.270 nan 0.000 0.428 29 M N -0.332 118.969 119.600 -0.499 0.000 2.200 29 M HA -0.047 4.434 4.480 0.001 0.000 0.265 29 M C 2.013 178.116 176.300 -0.328 0.000 1.066 29 M CA 1.136 56.063 55.300 -0.622 0.000 1.127 29 M CB -0.463 31.367 32.600 -1.284 0.000 1.379 29 M HN 0.309 nan 8.290 nan 0.000 0.420 30 M N -0.121 119.323 119.600 -0.260 0.000 2.159 30 M HA -0.179 4.301 4.480 0.001 0.000 0.263 30 M C 2.057 178.306 176.300 -0.084 0.000 1.063 30 M CA 1.443 56.636 55.300 -0.178 0.000 1.110 30 M CB -1.255 31.054 32.600 -0.484 0.000 1.374 30 M HN 0.276 nan 8.290 nan 0.000 0.411 31 K N 0.529 120.883 120.400 -0.076 0.000 2.025 31 K HA -0.117 4.204 4.320 0.001 0.000 0.207 31 K C 2.104 178.674 176.600 -0.050 0.000 1.049 31 K CA 1.885 58.153 56.287 -0.031 0.000 0.933 31 K CB 0.045 32.529 32.500 -0.025 0.000 0.714 31 K HN 0.362 nan 8.250 nan 0.000 0.438 32 S N 0.291 115.935 115.700 -0.093 0.000 2.428 32 S HA 0.003 4.474 4.470 0.001 0.000 0.230 32 S C 1.594 176.151 174.600 -0.072 0.000 1.014 32 S CA 0.329 58.476 58.200 -0.088 0.000 0.957 32 S CB -0.070 63.056 63.200 -0.124 0.000 0.784 32 S HN 0.214 nan 8.310 nan 0.000 0.499 33 R N 1.808 122.267 120.500 -0.068 0.000 2.335 33 R HA 0.266 4.606 4.340 0.001 0.000 0.223 33 R C -0.177 176.107 176.300 -0.027 0.000 0.940 33 R CA 0.095 56.175 56.100 -0.032 0.000 1.086 33 R CB -1.643 28.675 30.300 0.030 0.000 1.073 33 R HN 0.677 nan 8.270 nan 0.000 0.504 34 N N 0.424 119.110 118.700 -0.023 0.000 2.758 34 N HA -0.171 4.570 4.740 0.001 0.000 0.248 34 N C -0.007 175.500 175.510 -0.005 0.000 1.076 34 N CA 0.111 53.156 53.050 -0.008 0.000 0.696 34 N CB -1.062 37.420 38.487 -0.008 0.000 0.979 34 N HN 0.196 nan 8.380 nan 0.000 0.550 35 L N -0.463 120.757 121.223 -0.005 0.000 2.667 35 L HA 0.137 4.478 4.340 0.001 0.000 0.232 35 L C 1.449 178.352 176.870 0.055 0.000 1.138 35 L CA 0.763 55.599 54.840 -0.007 0.000 0.921 35 L CB 0.156 42.182 42.059 -0.055 0.000 1.180 35 L HN 0.362 nan 8.230 nan 0.000 0.487 36 T N -5.317 109.290 114.554 0.089 0.000 3.288 36 T HA 0.108 4.459 4.350 0.001 0.000 0.293 36 T C 1.173 176.001 174.700 0.213 0.000 1.008 36 T CA -0.434 61.771 62.100 0.175 0.000 0.929 36 T CB 0.490 69.483 68.868 0.209 0.000 1.152 36 T HN 0.037 nan 8.240 nan 0.000 0.517 37 K N 1.514 121.990 120.400 0.126 0.000 1.973 37 K HA -0.122 4.198 4.320 0.001 0.000 0.212 37 K C 1.065 177.773 176.600 0.179 0.000 1.047 37 K CA 2.087 58.450 56.287 0.127 0.000 0.937 37 K CB 0.042 32.575 32.500 0.055 0.000 0.721 37 K HN 0.216 nan 8.250 nan 0.000 0.440 38 D N -0.581 119.816 120.400 -0.005 0.000 2.454 38 D HA 0.052 4.693 4.640 0.001 0.000 0.219 38 D C 0.029 175.821 176.300 -0.847 0.000 1.081 38 D CA 0.247 54.106 54.000 -0.234 0.000 0.867 38 D CB 0.673 41.386 40.800 -0.144 0.000 1.054 38 D HN 0.327 nan 8.370 nan 0.000 0.500 39 R N -1.005 119.185 120.500 -0.516 0.000 2.716 39 R HA 0.525 4.866 4.340 0.001 0.000 0.271 39 R C -1.222 175.044 176.300 -0.057 0.000 1.028 39 R CA -0.743 55.063 56.100 -0.491 0.000 0.883 39 R CB 0.484 30.603 30.300 -0.303 0.000 1.250 39 R HN -0.207 nan 8.270 nan 0.000 0.465 40 c N 1.734 120.373 118.600 0.064 0.000 2.464 40 c HA 0.260 4.830 4.570 0.001 0.000 0.370 40 c C 0.573 174.742 174.090 0.132 0.000 1.267 40 c CA -0.442 55.986 56.329 0.164 0.000 1.781 40 c CB -0.348 42.232 42.510 0.117 0.000 2.431 40 c HN 0.724 nan 8.230 nan 0.000 0.556 41 K N 4.601 125.100 120.400 0.165 0.000 2.436 41 K HA 0.047 4.367 4.320 0.001 0.000 0.282 41 K C -1.495 175.226 176.600 0.201 0.000 1.044 41 K CA -0.684 55.675 56.287 0.119 0.000 1.028 41 K CB 0.727 33.260 32.500 0.054 0.000 0.919 41 K HN 0.371 nan 8.250 nan 0.000 0.474 42 P HA -0.099 nan 4.420 nan 0.000 0.217 42 P C -0.534 176.874 177.300 0.179 0.000 1.151 42 P CA 0.584 63.757 63.100 0.123 0.000 0.828 42 P CB 0.343 32.079 31.700 0.059 0.000 0.788 43 V N -0.774 119.216 119.914 0.126 0.000 2.808 43 V HA 0.522 4.642 4.120 0.001 0.000 0.308 43 V C -0.872 175.233 176.094 0.020 0.000 1.099 43 V CA -0.593 61.764 62.300 0.096 0.000 0.920 43 V CB 2.011 33.878 31.823 0.074 0.000 1.014 43 V HN -0.049 nan 8.190 nan 0.000 0.425 44 N N 1.087 119.757 118.700 -0.050 0.000 2.521 44 N HA 0.521 5.262 4.740 0.001 0.000 0.269 44 N C -1.237 174.079 175.510 -0.323 0.000 1.079 44 N CA -0.269 52.651 53.050 -0.216 0.000 0.980 44 N CB 2.247 40.508 38.487 -0.376 0.000 1.667 44 N HN 0.636 nan 8.380 nan 0.000 0.498 45 T N 2.814 117.103 114.554 -0.441 0.000 2.794 45 T HA 0.506 4.857 4.350 0.001 0.000 0.280 45 T C -0.868 173.423 174.700 -0.681 0.000 0.987 45 T CA -0.108 61.671 62.100 -0.536 0.000 0.993 45 T CB 0.156 68.508 68.868 -0.859 0.000 0.939 45 T HN 0.241 nan 8.240 nan 0.000 0.449 46 F N 1.693 121.492 119.950 -0.251 0.000 2.443 46 F HA 0.551 5.078 4.527 0.000 0.000 0.335 46 F C 0.112 175.705 175.800 -0.345 0.000 1.104 46 F CA -1.026 56.808 58.000 -0.277 0.000 1.013 46 F CB 1.367 40.255 39.000 -0.187 0.000 1.136 46 F HN 0.175 nan 8.300 nan 0.000 0.470 47 V N 3.271 123.116 119.914 -0.116 0.000 2.398 47 V HA 0.213 4.334 4.120 0.001 0.000 0.286 47 V C -0.054 175.969 176.094 -0.119 0.000 1.026 47 V CA -0.827 61.432 62.300 -0.068 0.000 0.868 47 V CB 0.931 32.802 31.823 0.080 0.000 0.982 47 V HN 0.657 nan 8.190 nan 0.000 0.443 48 H N 4.455 123.568 119.070 0.073 0.000 2.553 48 H HA 0.468 5.025 4.556 0.002 0.000 0.222 48 H C -0.264 175.090 175.328 0.045 0.000 1.779 48 H CA -0.155 55.920 56.048 0.044 0.000 1.241 48 H CB 0.352 30.112 29.762 -0.004 0.000 1.647 48 H HN 0.649 nan 8.280 nan 0.000 0.523 49 E N 0.631 120.910 120.200 0.130 0.000 2.456 49 E HA 0.186 4.537 4.350 0.001 0.000 0.276 49 E C -0.097 176.556 176.600 0.089 0.000 0.981 49 E CA -0.790 55.673 56.400 0.104 0.000 0.814 49 E CB 1.666 31.426 29.700 0.099 0.000 1.382 49 E HN 0.359 nan 8.360 nan 0.000 0.459 50 S N 0.054 115.798 115.700 0.073 0.000 2.579 50 S HA 0.030 4.501 4.470 0.001 0.000 0.275 50 S C 1.227 175.871 174.600 0.073 0.000 1.345 50 S CA -0.493 57.745 58.200 0.064 0.000 1.031 50 S CB 0.569 63.800 63.200 0.050 0.000 0.892 50 S HN 0.545 nan 8.310 nan 0.000 0.529 51 L N 2.399 123.665 121.223 0.071 0.000 2.042 51 L HA -0.011 4.329 4.340 0.001 0.000 0.210 51 L C 2.591 179.496 176.870 0.058 0.000 1.076 51 L CA 2.451 57.339 54.840 0.080 0.000 0.749 51 L CB -1.584 40.518 42.059 0.070 0.000 0.893 51 L HN 0.957 nan 8.230 nan 0.000 0.432 52 A N -0.912 121.933 122.820 0.042 0.000 1.902 52 A HA -0.234 4.087 4.320 0.001 0.000 0.217 52 A C 2.002 179.600 177.584 0.024 0.000 1.181 52 A CA 1.933 53.985 52.037 0.026 0.000 0.623 52 A CB -0.862 18.152 19.000 0.023 0.000 0.818 52 A HN 0.525 nan 8.150 nan 0.000 0.443 53 D N -0.511 119.912 120.400 0.039 0.000 2.144 53 D HA -0.081 4.560 4.640 0.001 0.000 0.199 53 D C 2.006 178.329 176.300 0.038 0.000 0.984 53 D CA 1.292 55.316 54.000 0.040 0.000 0.834 53 D CB -0.242 40.590 40.800 0.054 0.000 0.955 53 D HN 0.229 nan 8.370 nan 0.000 0.465 54 V N 0.535 120.486 119.914 0.062 0.000 2.379 54 V HA -0.202 3.919 4.120 0.001 0.000 0.245 54 V C 2.352 178.442 176.094 -0.007 0.000 1.044 54 V CA 1.372 63.718 62.300 0.077 0.000 1.036 54 V CB -0.481 31.452 31.823 0.185 0.000 0.664 54 V HN 0.176 nan 8.190 nan 0.000 0.453 55 Q N 0.088 119.874 119.800 -0.022 0.000 2.170 55 Q HA -0.167 4.174 4.340 0.001 0.000 0.203 55 Q C 2.355 178.291 176.000 -0.107 0.000 0.976 55 Q CA 1.676 57.425 55.803 -0.089 0.000 0.858 55 Q CB -0.421 28.283 28.738 -0.057 0.000 0.907 55 Q HN 0.672 nan 8.270 nan 0.000 0.433 56 A N 0.309 123.089 122.820 -0.066 0.000 2.070 56 A HA -0.117 4.203 4.320 0.001 0.000 0.220 56 A C 2.225 179.732 177.584 -0.129 0.000 1.159 56 A CA 0.987 52.979 52.037 -0.075 0.000 0.656 56 A CB -0.460 18.521 19.000 -0.031 0.000 0.800 56 A HN 0.221 nan 8.150 nan 0.000 0.453 57 V N -0.879 118.956 119.914 -0.131 0.000 2.594 57 V HA -0.312 3.809 4.120 0.001 0.000 0.253 57 V C 2.337 178.277 176.094 -0.256 0.000 1.069 57 V CA 1.798 64.000 62.300 -0.163 0.000 1.082 57 V CB -1.200 30.569 31.823 -0.091 0.000 0.680 57 V HN 0.714 nan 8.190 nan 0.000 0.469 58 c N 0.855 119.244 118.600 -0.351 0.000 2.443 58 c HA -0.043 4.528 4.570 0.001 0.000 0.290 58 c C 2.384 176.037 174.090 -0.728 0.000 1.476 58 c CA 1.132 57.058 56.329 -0.672 0.000 1.772 58 c CB -1.577 40.624 42.510 -0.513 0.000 1.714 58 c HN 0.734 nan 8.230 nan 0.000 0.562 59 S N -1.497 113.985 115.700 -0.363 0.000 2.663 59 S HA 0.230 4.701 4.470 0.001 0.000 0.243 59 S C 0.313 174.846 174.600 -0.111 0.000 1.009 59 S CA -0.423 57.659 58.200 -0.197 0.000 0.988 59 S CB 0.004 63.151 63.200 -0.090 0.000 0.896 59 S HN 0.697 nan 8.310 nan 0.000 0.502 60 Q N 1.173 120.857 119.800 -0.195 0.000 3.028 60 Q HA 0.423 4.763 4.340 0.001 0.000 0.204 60 Q C -0.458 175.511 176.000 -0.051 0.000 1.155 60 Q CA -0.786 54.738 55.803 -0.465 0.000 0.447 60 Q CB 0.089 28.225 28.738 -1.004 0.000 5.412 60 Q HN 0.123 nan 8.270 nan 0.000 0.322 61 K N 2.139 122.476 120.400 -0.106 0.000 2.349 61 K HA 0.056 4.376 4.320 0.001 0.000 0.289 61 K C -0.641 175.971 176.600 0.019 0.000 1.064 61 K CA 0.228 56.587 56.287 0.121 0.000 0.947 61 K CB -0.056 32.541 32.500 0.161 0.000 1.007 61 K HN 0.375 nan 8.250 nan 0.000 0.478 62 N N 3.867 122.529 118.700 -0.064 0.000 2.452 62 N HA 0.158 4.898 4.740 0.001 0.000 0.266 62 N C -0.746 174.606 175.510 -0.263 0.000 1.175 62 N CA -0.275 52.522 53.050 -0.422 0.000 0.945 62 N CB 0.484 38.789 38.487 -0.303 0.000 1.063 62 N HN 0.360 nan 8.380 nan 0.000 0.472 63 V N 0.577 120.307 119.914 -0.307 0.000 3.130 63 V HA 0.792 4.912 4.120 0.001 0.000 0.310 63 V C -0.037 175.953 176.094 -0.174 0.000 1.158 63 V CA -1.226 60.966 62.300 -0.179 0.000 1.029 63 V CB 1.005 32.751 31.823 -0.129 0.000 1.057 63 V HN 0.674 nan 8.190 nan 0.000 0.436 64 A N 0.983 123.733 122.820 -0.115 0.000 2.445 64 A HA 0.519 4.839 4.320 0.001 0.000 0.242 64 A C 0.474 178.003 177.584 -0.091 0.000 1.075 64 A CA 0.038 52.019 52.037 -0.094 0.000 0.777 64 A CB -0.277 18.684 19.000 -0.066 0.000 1.013 64 A HN 1.229 nan 8.150 nan 0.000 0.493 65 c N 1.513 120.066 118.600 -0.078 0.000 2.520 65 c HA 0.249 4.820 4.570 0.001 0.000 0.376 65 c C 1.999 176.056 174.090 -0.055 0.000 1.268 65 c CA -0.622 55.666 56.329 -0.067 0.000 2.414 65 c CB 0.528 43.006 42.510 -0.053 0.000 2.521 65 c HN 1.020 nan 8.230 nan 0.000 0.618 66 K N 1.631 121.999 120.400 -0.052 0.000 2.152 66 K HA -0.166 4.155 4.320 0.001 0.000 0.206 66 K C 1.432 178.011 176.600 -0.036 0.000 1.048 66 K CA 1.790 58.053 56.287 -0.040 0.000 0.933 66 K CB -0.185 32.295 32.500 -0.034 0.000 0.721 66 K HN 0.771 nan 8.250 nan 0.000 0.447 67 N N -0.337 118.338 118.700 -0.040 0.000 2.461 67 N HA -0.024 4.717 4.740 0.001 0.000 0.188 67 N C 0.982 176.474 175.510 -0.029 0.000 1.134 67 N CA 1.066 54.095 53.050 -0.036 0.000 0.878 67 N CB 0.549 39.009 38.487 -0.045 0.000 0.972 67 N HN 0.256 nan 8.380 nan 0.000 0.456 68 G N -0.758 108.023 108.800 -0.031 0.000 2.194 68 G HA2 -0.283 3.677 3.960 0.001 0.000 0.236 68 G HA3 -0.283 3.677 3.960 0.001 0.000 0.236 68 G C -0.178 174.706 174.900 -0.026 0.000 0.987 68 G CA 0.084 45.167 45.100 -0.028 0.000 0.635 68 G HN 0.489 nan 8.290 nan 0.000 0.520 69 Q N 0.162 119.947 119.800 -0.025 0.000 2.417 69 Q HA 0.460 4.801 4.340 0.001 0.000 0.241 69 Q C 1.468 177.450 176.000 -0.031 0.000 1.008 69 Q CA 0.805 56.598 55.803 -0.016 0.000 0.901 69 Q CB 0.564 29.302 28.738 -0.001 0.000 1.259 69 Q HN 0.485 nan 8.270 nan 0.000 0.489 70 T N -2.544 111.995 114.554 -0.024 0.000 3.176 70 T HA 0.054 4.405 4.350 0.001 0.000 0.263 70 T C 0.384 175.044 174.700 -0.067 0.000 1.021 70 T CA -0.390 61.678 62.100 -0.054 0.000 0.905 70 T CB -0.104 68.741 68.868 -0.038 0.000 1.057 70 T HN 0.601 nan 8.240 nan 0.000 0.558 71 N N 0.449 119.139 118.700 -0.017 0.000 2.320 71 N HA 0.164 4.905 4.740 0.001 0.000 0.237 71 N C -0.452 175.070 175.510 0.020 0.000 1.129 71 N CA -0.462 52.631 53.050 0.072 0.000 0.854 71 N CB -0.730 37.857 38.487 0.166 0.000 1.083 71 N HN 0.282 nan 8.380 nan 0.000 0.504 72 c N 0.608 119.097 118.600 -0.185 0.000 2.365 72 c HA 0.584 5.154 4.570 0.001 0.000 0.349 72 c C -0.691 173.113 174.090 -0.476 0.000 1.191 72 c CA -0.352 55.875 56.329 -0.171 0.000 2.114 72 c CB -0.290 42.141 42.510 -0.132 0.000 2.367 72 c HN 0.408 nan 8.230 nan 0.000 0.530 73 Y N 0.702 120.944 120.300 -0.096 0.000 2.457 73 Y HA 0.480 5.030 4.550 0.000 0.000 0.343 73 Y C -0.059 175.769 175.900 -0.121 0.000 0.994 73 Y CA -0.472 57.569 58.100 -0.099 0.000 1.031 73 Y CB 1.234 39.628 38.460 -0.109 0.000 1.246 73 Y HN 0.609 nan 8.280 nan 0.000 0.449 74 Q N 2.134 121.937 119.800 0.004 0.000 2.307 74 Q HA 0.487 4.828 4.340 0.001 0.000 0.262 74 Q C -0.573 175.414 176.000 -0.021 0.000 0.961 74 Q CA -0.854 54.937 55.803 -0.019 0.000 0.882 74 Q CB 1.210 29.924 28.738 -0.040 0.000 1.264 74 Q HN 0.799 nan 8.270 nan 0.000 0.446 75 S N 3.324 119.040 115.700 0.027 0.000 2.552 75 S HA -0.000 4.470 4.470 0.001 0.000 0.289 75 S C 0.426 175.146 174.600 0.200 0.000 1.304 75 S CA -0.266 57.958 58.200 0.041 0.000 1.063 75 S CB 0.330 63.590 63.200 0.100 0.000 0.848 75 S HN 0.661 nan 8.310 nan 0.000 0.499 76 Y N 2.149 122.540 120.300 0.152 0.000 2.293 76 Y HA 0.048 4.598 4.550 0.001 0.000 0.291 76 Y C 1.525 177.576 175.900 0.252 0.000 1.137 76 Y CA 0.187 58.377 58.100 0.150 0.000 1.202 76 Y CB -0.814 37.702 38.460 0.093 0.000 0.990 76 Y HN 0.625 nan 8.280 nan 0.000 0.537 77 S N -0.790 115.116 115.700 0.344 0.000 2.681 77 S HA 0.428 4.899 4.470 0.001 0.000 0.299 77 S C 0.167 174.737 174.600 -0.050 0.000 1.113 77 S CA -0.777 57.523 58.200 0.168 0.000 1.013 77 S CB 1.628 64.895 63.200 0.111 0.000 1.076 77 S HN 0.256 nan 8.310 nan 0.000 0.534 78 T N -0.301 114.082 114.554 -0.285 0.000 2.868 78 T HA 0.616 4.966 4.350 0.001 0.000 0.292 78 T C -0.230 174.415 174.700 -0.092 0.000 1.028 78 T CA -0.470 61.426 62.100 -0.341 0.000 1.059 78 T CB -0.030 68.648 68.868 -0.316 0.000 0.991 78 T HN 0.519 nan 8.240 nan 0.000 0.531 79 M N 1.582 121.161 119.600 -0.034 0.000 2.572 79 M HA 0.380 4.860 4.480 0.001 0.000 0.299 79 M C 0.052 176.387 176.300 0.057 0.000 1.205 79 M CA -0.918 54.404 55.300 0.037 0.000 0.876 79 M CB 2.652 35.302 32.600 0.084 0.000 1.728 79 M HN 0.768 nan 8.290 nan 0.000 0.458 80 S N 3.146 118.895 115.700 0.081 0.000 2.510 80 S HA 0.584 5.054 4.470 0.001 0.000 0.279 80 S C -0.641 174.089 174.600 0.216 0.000 1.284 80 S CA -0.561 57.701 58.200 0.105 0.000 1.059 80 S CB -0.227 63.011 63.200 0.065 0.000 0.901 80 S HN 0.552 nan 8.310 nan 0.000 0.491 81 I N 1.674 122.364 120.570 0.201 0.000 2.969 81 I HA 0.696 4.867 4.170 0.001 0.000 0.307 81 I C -0.941 175.290 176.117 0.190 0.000 1.149 81 I CA -0.782 60.634 61.300 0.194 0.000 1.008 81 I CB 2.486 40.558 38.000 0.120 0.000 1.232 81 I HN 0.354 nan 8.210 nan 0.000 0.435 82 T N 2.033 116.682 114.554 0.158 0.000 2.840 82 T HA 0.307 4.658 4.350 0.001 0.000 0.287 82 T C -1.068 173.713 174.700 0.135 0.000 0.991 82 T CA -0.182 62.008 62.100 0.149 0.000 0.964 82 T CB 1.236 70.198 68.868 0.156 0.000 0.954 82 T HN 0.656 nan 8.240 nan 0.000 0.438 83 D N 1.487 121.948 120.400 0.101 0.000 2.225 83 D HA 0.421 5.062 4.640 0.001 0.000 0.248 83 D C -0.708 175.669 176.300 0.129 0.000 1.096 83 D CA -0.353 53.693 54.000 0.078 0.000 0.863 83 D CB 0.615 41.457 40.800 0.071 0.000 1.156 83 D HN 0.495 nan 8.370 nan 0.000 0.450 84 c N 4.682 123.350 118.600 0.113 0.000 2.319 84 c HA 0.630 5.200 4.570 0.001 0.000 0.323 84 c C 0.052 174.271 174.090 0.216 0.000 1.277 84 c CA -0.795 55.627 56.329 0.154 0.000 1.517 84 c CB 0.078 42.608 42.510 0.032 0.000 2.206 84 c HN 0.509 nan 8.230 nan 0.000 0.486 85 R N 1.711 122.400 120.500 0.315 0.000 2.621 85 R HA 0.358 4.699 4.340 0.001 0.000 0.284 85 R C -0.633 175.804 176.300 0.228 0.000 0.998 85 R CA -0.598 55.667 56.100 0.275 0.000 0.895 85 R CB 1.923 32.307 30.300 0.140 0.000 1.195 85 R HN 0.738 nan 8.270 nan 0.000 0.450 86 E N 1.608 121.833 120.200 0.042 0.000 2.442 86 E HA -0.021 4.329 4.350 0.001 0.000 0.262 86 E C 0.219 176.750 176.600 -0.115 0.000 1.004 86 E CA 0.540 56.776 56.400 -0.273 0.000 0.928 86 E CB 0.813 30.362 29.700 -0.252 0.000 0.937 86 E HN 0.517 nan 8.360 nan 0.000 0.446 87 T N -0.676 113.795 114.554 -0.138 0.000 2.862 87 T HA 0.316 4.667 4.350 0.001 0.000 0.276 87 T C 1.334 175.997 174.700 -0.061 0.000 0.974 87 T CA -0.400 61.663 62.100 -0.061 0.000 0.966 87 T CB 1.468 70.311 68.868 -0.041 0.000 1.072 87 T HN 0.450 nan 8.240 nan 0.000 0.538 88 G N 0.262 109.042 108.800 -0.033 0.000 2.422 88 G HA2 -0.150 3.811 3.960 0.001 0.000 0.218 88 G HA3 -0.150 3.811 3.960 0.001 0.000 0.218 88 G C 1.543 176.424 174.900 -0.032 0.000 1.146 88 G CA 0.693 45.777 45.100 -0.027 0.000 0.769 88 G HN 0.705 nan 8.290 nan 0.000 0.547 89 S N -0.069 115.611 115.700 -0.034 0.000 2.603 89 S HA 0.125 4.596 4.470 0.001 0.000 0.229 89 S C 1.268 175.839 174.600 -0.048 0.000 0.972 89 S CA 0.108 58.288 58.200 -0.033 0.000 0.935 89 S CB -0.004 63.181 63.200 -0.026 0.000 0.769 89 S HN 0.294 nan 8.310 nan 0.000 0.536 90 S N 2.143 117.799 115.700 -0.074 0.000 2.505 90 S HA 0.343 4.814 4.470 0.001 0.000 0.276 90 S C -0.344 174.222 174.600 -0.057 0.000 1.274 90 S CA -0.361 57.778 58.200 -0.102 0.000 1.053 90 S CB 0.239 63.319 63.200 -0.200 0.000 0.919 90 S HN 0.386 nan 8.310 nan 0.000 0.490 91 K N 4.670 125.050 120.400 -0.032 0.000 2.656 91 K HA 0.134 4.455 4.320 0.001 0.000 0.253 91 K C -1.443 175.181 176.600 0.040 0.000 1.002 91 K CA -0.692 55.602 56.287 0.011 0.000 0.880 91 K CB 0.721 33.222 32.500 0.002 0.000 1.232 91 K HN 0.703 nan 8.250 nan 0.000 0.456 92 Y N 5.863 126.145 120.300 -0.029 0.000 2.811 92 Y HA 0.008 4.558 4.550 0.001 0.000 0.334 92 Y C -1.530 174.364 175.900 -0.010 0.000 1.247 92 Y CA -0.378 57.714 58.100 -0.014 0.000 1.526 92 Y CB 0.835 39.291 38.460 -0.006 0.000 1.284 92 Y HN 0.515 nan 8.280 nan 0.000 0.586 93 P HA 0.108 nan 4.420 nan 0.000 0.256 93 P C -1.202 175.875 177.300 -0.371 0.000 1.384 93 P CA 0.323 62.793 63.100 -1.049 0.000 0.879 93 P CB -0.119 30.982 31.700 -0.999 0.000 1.403 94 N N -0.089 118.499 118.700 -0.186 0.000 3.228 94 N HA 0.154 4.895 4.740 0.001 0.000 0.289 94 N C -0.334 175.147 175.510 -0.050 0.000 1.419 94 N CA -0.411 52.583 53.050 -0.094 0.000 1.088 94 N CB -0.137 38.306 38.487 -0.074 0.000 1.357 94 N HN 0.068 nan 8.380 nan 0.000 0.504 95 c N 1.263 119.855 118.600 -0.014 0.000 2.679 95 c HA 0.540 5.111 4.570 0.001 0.000 0.417 95 c C 1.000 175.051 174.090 -0.065 0.000 1.302 95 c CA -0.551 55.761 56.329 -0.028 0.000 1.973 95 c CB -0.818 41.764 42.510 0.120 0.000 2.715 95 c HN 0.586 nan 8.230 nan 0.000 0.628 96 A N 2.408 125.077 122.820 -0.252 0.000 2.427 96 A HA 0.756 5.076 4.320 0.001 0.000 0.298 96 A C -1.502 175.874 177.584 -0.347 0.000 1.036 96 A CA -0.372 51.572 52.037 -0.155 0.000 0.701 96 A CB 0.715 19.661 19.000 -0.090 0.000 1.250 96 A HN 0.783 nan 8.150 nan 0.000 0.412 97 Y N 0.826 121.147 120.300 0.034 0.000 2.462 97 Y HA 0.535 5.086 4.550 0.001 0.000 0.346 97 Y C 0.311 176.243 175.900 0.053 0.000 0.976 97 Y CA -0.605 57.524 58.100 0.047 0.000 1.044 97 Y CB 2.261 40.757 38.460 0.060 0.000 1.230 97 Y HN 0.713 nan 8.280 nan 0.000 0.455 98 K N 1.428 121.952 120.400 0.207 0.000 2.234 98 K HA 0.399 4.719 4.320 0.001 0.000 0.282 98 K C -0.939 175.770 176.600 0.181 0.000 1.039 98 K CA -0.230 56.149 56.287 0.152 0.000 0.928 98 K CB 0.666 33.228 32.500 0.103 0.000 1.039 98 K HN 0.693 nan 8.250 nan 0.000 0.470 99 T N 3.297 117.943 114.554 0.154 0.000 2.749 99 T HA 0.225 4.576 4.350 0.001 0.000 0.287 99 T C -0.930 173.832 174.700 0.103 0.000 0.970 99 T CA -0.408 61.787 62.100 0.159 0.000 0.980 99 T CB 1.229 70.201 68.868 0.173 0.000 0.924 99 T HN 0.527 nan 8.240 nan 0.000 0.456 100 T N 3.808 118.420 114.554 0.097 0.000 2.864 100 T HA 0.352 4.702 4.350 0.001 0.000 0.299 100 T C -0.295 174.433 174.700 0.048 0.000 1.011 100 T CA -0.729 61.409 62.100 0.063 0.000 0.975 100 T CB 1.450 70.358 68.868 0.065 0.000 0.962 100 T HN 0.470 nan 8.240 nan 0.000 0.448 101 Q N 2.552 122.360 119.800 0.013 0.000 2.259 101 Q HA 0.728 5.069 4.340 0.001 0.000 0.249 101 Q C -0.847 175.158 176.000 0.008 0.000 0.914 101 Q CA -0.266 55.531 55.803 -0.010 0.000 0.904 101 Q CB 0.891 29.585 28.738 -0.074 0.000 1.213 101 Q HN 0.869 nan 8.270 nan 0.000 0.428 102 A N 3.689 126.523 122.820 0.023 0.000 2.599 102 A HA 0.698 5.019 4.320 0.001 0.000 0.290 102 A C -1.569 176.033 177.584 0.029 0.000 1.101 102 A CA -1.005 51.048 52.037 0.027 0.000 0.674 102 A CB 1.511 20.538 19.000 0.045 0.000 1.277 102 A HN 0.823 nan 8.150 nan 0.000 0.419 103 N N 0.865 119.574 118.700 0.016 0.000 2.524 103 N HA 0.591 5.332 4.740 0.001 0.000 0.261 103 N C -1.117 174.384 175.510 -0.015 0.000 0.998 103 N CA -0.551 52.501 53.050 0.002 0.000 0.915 103 N CB 1.478 39.956 38.487 -0.016 0.000 1.187 103 N HN 0.429 nan 8.380 nan 0.000 0.507 104 K N 0.627 121.020 120.400 -0.011 0.000 2.512 104 K HA 0.379 4.699 4.320 0.001 0.000 0.263 104 K C -0.683 175.885 176.600 -0.053 0.000 0.966 104 K CA -0.742 55.537 56.287 -0.014 0.000 0.851 104 K CB 1.079 33.627 32.500 0.079 0.000 1.395 104 K HN 0.485 nan 8.250 nan 0.000 0.440 105 H N 1.310 120.421 119.070 0.068 0.000 2.790 105 H HA 0.239 4.795 4.556 0.001 0.000 0.358 105 H C 0.445 175.804 175.328 0.051 0.000 1.103 105 H CA 0.101 56.185 56.048 0.059 0.000 1.426 105 H CB 0.771 30.560 29.762 0.045 0.000 1.424 105 H HN 0.498 nan 8.280 nan 0.000 0.599 106 I N -0.174 120.483 120.570 0.145 0.000 2.648 106 I HA 0.532 4.702 4.170 0.001 0.000 0.304 106 I C -0.585 175.474 176.117 -0.097 0.000 1.009 106 I CA -0.989 60.324 61.300 0.022 0.000 1.114 106 I CB 1.678 39.755 38.000 0.127 0.000 1.293 106 I HN 0.309 nan 8.210 nan 0.000 0.449 107 I N 5.737 126.117 120.570 -0.317 0.000 2.447 107 I HA 0.490 4.661 4.170 0.001 0.000 0.287 107 I C -0.442 175.448 176.117 -0.377 0.000 1.023 107 I CA -0.909 60.233 61.300 -0.263 0.000 1.083 107 I CB 1.935 39.812 38.000 -0.205 0.000 1.245 107 I HN 0.557 nan 8.210 nan 0.000 0.434 108 V N 2.615 122.413 119.914 -0.194 0.000 2.864 108 V HA 0.936 5.057 4.120 0.001 0.000 0.314 108 V C -0.034 176.020 176.094 -0.066 0.000 1.073 108 V CA -0.748 61.461 62.300 -0.152 0.000 0.956 108 V CB 1.723 33.453 31.823 -0.155 0.000 1.023 108 V HN 0.743 nan 8.190 nan 0.000 0.435 109 A N 2.004 124.800 122.820 -0.040 0.000 2.309 109 A HA 0.758 5.078 4.320 0.001 0.000 0.298 109 A C -0.078 177.414 177.584 -0.152 0.000 1.165 109 A CA -0.308 51.727 52.037 -0.004 0.000 0.821 109 A CB 0.404 19.480 19.000 0.128 0.000 1.102 109 A HN 1.168 nan 8.150 nan 0.000 0.500 110 c N 1.284 119.766 118.600 -0.195 0.000 2.561 110 c HA 0.852 5.422 4.570 0.001 0.000 0.319 110 c C 0.051 173.792 174.090 -0.582 0.000 1.198 110 c CA -0.485 55.499 56.329 -0.574 0.000 1.665 110 c CB 0.950 42.842 42.510 -1.030 0.000 2.258 110 c HN 0.955 nan 8.230 nan 0.000 0.493 111 E N 0.152 120.023 120.200 -0.549 0.000 2.392 111 E HA 0.586 4.937 4.350 0.001 0.000 0.279 111 E C -0.291 176.261 176.600 -0.081 0.000 0.964 111 E CA -0.185 56.105 56.400 -0.184 0.000 0.777 111 E CB 2.380 32.027 29.700 -0.089 0.000 1.249 111 E HN 1.289 nan 8.360 nan 0.000 0.449 112 G N 1.863 110.732 108.800 0.114 0.000 2.566 112 G HA2 -0.187 3.773 3.960 0.001 0.000 0.599 112 G HA3 -0.187 3.773 3.960 0.001 0.000 0.599 112 G C -1.134 173.842 174.900 0.128 0.000 1.292 112 G CA -0.438 44.710 45.100 0.081 0.000 0.922 112 G HN 0.584 nan 8.290 nan 0.000 0.514 113 N N 1.032 119.769 118.700 0.063 0.000 2.531 113 N HA 0.544 5.284 4.740 0.001 0.000 0.268 113 N C -1.815 173.709 175.510 0.024 0.000 1.023 113 N CA -1.141 51.938 53.050 0.048 0.000 0.896 113 N CB 1.370 39.874 38.487 0.028 0.000 1.233 113 N HN 0.682 nan 8.380 nan 0.000 0.512 114 P HA 0.030 nan 4.420 nan 0.000 0.272 114 P C -1.206 176.131 177.300 0.061 0.000 1.230 114 P CA -0.072 63.048 63.100 0.033 0.000 0.788 114 P CB 0.730 32.434 31.700 0.008 0.000 0.949 115 Y N 2.438 122.688 120.300 -0.085 0.000 2.585 115 Y HA 0.341 4.892 4.550 0.001 0.000 0.354 115 Y C 0.119 175.928 175.900 -0.153 0.000 1.024 115 Y CA -0.359 57.674 58.100 -0.112 0.000 1.321 115 Y CB -0.233 38.154 38.460 -0.122 0.000 1.151 115 Y HN 0.238 nan 8.280 nan 0.000 0.525 116 V N 3.962 123.678 119.914 -0.330 0.000 3.102 116 V HA 0.754 4.875 4.120 0.001 0.000 0.312 116 V C -2.934 172.869 176.094 -0.485 0.000 1.135 116 V CA -3.387 58.710 62.300 -0.339 0.000 1.022 116 V CB 1.971 33.671 31.823 -0.204 0.000 1.056 116 V HN 0.452 nan 8.190 nan 0.000 0.436 117 P HA 0.292 nan 4.420 nan 0.000 0.271 117 P C 0.455 177.276 177.300 -0.798 0.000 1.216 117 P CA 0.281 62.867 63.100 -0.856 0.000 0.771 117 P CB 1.034 31.855 31.700 -1.465 0.000 0.864 118 V N -0.424 119.154 119.914 -0.560 0.000 3.485 118 V HA 0.378 4.498 4.120 0.001 0.000 0.280 118 V C -0.038 175.842 176.094 -0.356 0.000 1.495 118 V CA 0.317 62.382 62.300 -0.392 0.000 1.018 118 V CB -0.898 30.655 31.823 -0.450 0.000 0.818 118 V HN 0.454 nan 8.190 nan 0.000 0.436 119 H N -0.658 118.484 119.070 0.119 0.000 2.996 119 H HA 0.593 5.150 4.556 0.001 0.000 0.368 119 H C -1.853 173.643 175.328 0.280 0.000 1.185 119 H CA -0.499 55.704 56.048 0.258 0.000 1.160 119 H CB 2.520 32.345 29.762 0.106 0.000 1.820 119 H HN 0.204 nan 8.280 nan 0.000 0.547 120 F N 2.004 122.061 119.950 0.178 0.000 2.371 120 F HA 0.142 4.670 4.527 0.000 0.000 0.363 120 F C 0.587 176.366 175.800 -0.036 0.000 1.122 120 F CA -0.207 57.752 58.000 -0.069 0.000 1.129 120 F CB 0.809 39.367 39.000 -0.736 0.000 1.173 120 F HN 0.647 nan 8.300 nan 0.000 0.489 121 D N 3.649 123.854 120.400 -0.324 0.000 2.197 121 D HA 0.342 4.983 4.640 0.001 0.000 0.212 121 D C -0.162 176.036 176.300 -0.170 0.000 0.963 121 D CA 1.240 55.135 54.000 -0.175 0.000 0.864 121 D CB 0.437 41.142 40.800 -0.159 0.000 1.009 121 D HN 0.598 nan 8.370 nan 0.000 0.479 122 A N -1.207 121.375 122.820 -0.397 0.000 2.522 122 A HA 0.546 4.867 4.320 0.001 0.000 0.291 122 A C -1.219 176.248 177.584 -0.195 0.000 1.039 122 A CA -0.248 51.702 52.037 -0.144 0.000 0.643 122 A CB 0.571 19.531 19.000 -0.067 0.000 1.310 122 A HN 0.169 nan 8.150 nan 0.000 0.436 123 S N -0.529 115.214 115.700 0.071 0.000 2.568 123 S HA 0.903 5.374 4.470 0.001 0.000 0.302 123 S C -0.058 174.595 174.600 0.089 0.000 1.082 123 S CA 0.047 58.314 58.200 0.112 0.000 1.009 123 S CB 1.232 64.572 63.200 0.233 0.000 1.069 123 S HN 2.240 nan 8.310 nan 0.000 0.500 124 V N 0.000 119.984 119.914 0.117 0.000 2.409 124 V HA 0.000 4.121 4.120 0.001 0.000 0.244 124 V CA 0.000 62.375 62.300 0.124 0.000 1.235 124 V CB 0.000 31.873 31.823 0.083 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556