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 2dxc_1_E DATA FIRST_RESID 4 DATA SEQUENCE SIREEVHRHL GTVALMQPAL HQQTHAPAPT EITHTLFRAY TRVPHDVGGE DATA SEQUENCE ADVPIEYHEK EEEIWELNTF ATCECLAWRG VWTAEERRRK QNCDVGQTVY DATA SEQUENCE LGMPYYGRWL LTAARILVDK QFVTLTELHN KIVEMRERVA SGQGLGEYLP DATA SEQUENCE P 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.603 174.600 0.005 0.000 1.055 4 S CA 0.000 58.206 58.200 0.010 0.000 1.107 4 S CB 0.000 63.210 63.200 0.017 0.000 0.593 5 I N 1.164 121.731 120.570 -0.005 0.000 2.179 5 I HA -0.088 4.081 4.170 -0.003 0.000 0.242 5 I C 2.715 178.814 176.117 -0.031 0.000 1.088 5 I CA 1.409 62.697 61.300 -0.021 0.000 1.357 5 I CB -1.494 36.490 38.000 -0.027 0.000 1.051 5 I HN 0.653 nan 8.210 nan 0.000 0.409 6 R N 1.105 121.597 120.500 -0.013 0.000 2.091 6 R HA -0.158 4.181 4.340 -0.003 0.000 0.238 6 R C 2.071 178.394 176.300 0.039 0.000 1.136 6 R CA 1.081 57.172 56.100 -0.015 0.000 0.959 6 R CB -0.730 29.610 30.300 0.067 0.000 0.856 6 R HN 0.549 nan 8.270 nan 0.000 0.437 7 E N 0.397 120.642 120.200 0.076 0.000 2.077 7 E HA -0.210 4.139 4.350 -0.003 0.000 0.193 7 E C 1.922 178.563 176.600 0.068 0.000 0.989 7 E CA 1.044 57.505 56.400 0.100 0.000 0.800 7 E CB -0.078 29.659 29.700 0.062 0.000 0.746 7 E HN 0.456 nan 8.360 nan 0.000 0.452 8 E N 0.568 120.782 120.200 0.023 0.000 2.150 8 E HA -0.147 4.201 4.350 -0.003 0.000 0.193 8 E C 2.088 178.692 176.600 0.005 0.000 0.985 8 E CA 0.647 57.057 56.400 0.017 0.000 0.814 8 E CB 0.249 29.946 29.700 -0.006 0.000 0.752 8 E HN 0.023 nan 8.360 nan 0.000 0.466 9 V N 1.063 120.933 119.914 -0.072 0.000 2.295 9 V HA -0.250 3.869 4.120 -0.003 0.000 0.246 9 V C 2.172 178.190 176.094 -0.127 0.000 1.049 9 V CA 1.931 64.144 62.300 -0.146 0.000 1.024 9 V CB -0.585 31.065 31.823 -0.289 0.000 0.648 9 V HN 0.434 nan 8.190 nan 0.000 0.447 10 H N -0.351 118.748 119.070 0.048 0.000 2.428 10 H HA -0.046 4.508 4.556 -0.002 0.000 0.296 10 H C 2.449 177.803 175.328 0.043 0.000 1.062 10 H CA 1.566 57.637 56.048 0.040 0.000 1.350 10 H CB -0.076 29.698 29.762 0.020 0.000 1.403 10 H HN 0.328 nan 8.280 nan 0.000 0.533 11 R N 0.019 120.604 120.500 0.142 0.000 2.092 11 R HA -0.146 4.193 4.340 -0.003 0.000 0.231 11 R C 2.202 178.554 176.300 0.087 0.000 1.119 11 R CA 1.279 57.437 56.100 0.096 0.000 0.970 11 R CB -0.086 30.260 30.300 0.076 0.000 0.864 11 R HN 0.329 nan 8.270 nan 0.000 0.440 12 H N 0.351 119.425 119.070 0.006 0.000 2.299 12 H HA -0.050 4.505 4.556 -0.003 0.000 0.302 12 H C 1.935 177.264 175.328 0.001 0.000 1.078 12 H CA 2.027 58.072 56.048 -0.005 0.000 1.323 12 H CB -0.234 29.513 29.762 -0.024 0.000 1.381 12 H HN 0.119 nan 8.280 nan 0.000 0.498 13 L N -0.474 120.783 121.223 0.057 0.000 2.081 13 L HA -0.154 4.184 4.340 -0.003 0.000 0.212 13 L C 2.701 179.549 176.870 -0.037 0.000 1.080 13 L CA 1.261 56.104 54.840 0.005 0.000 0.754 13 L CB -0.685 41.422 42.059 0.079 0.000 0.893 13 L HN 0.540 nan 8.230 nan 0.000 0.433 14 G N -1.348 107.447 108.800 -0.008 0.000 2.408 14 G HA2 -0.163 3.796 3.960 -0.003 0.000 0.215 14 G HA3 -0.163 3.796 3.960 -0.003 0.000 0.215 14 G C 1.570 176.439 174.900 -0.051 0.000 1.156 14 G CA 0.935 46.026 45.100 -0.015 0.000 0.793 14 G HN 0.256 nan 8.290 nan 0.000 0.535 15 T N 1.426 115.931 114.554 -0.081 0.000 2.777 15 T HA -0.133 4.216 4.350 -0.003 0.000 0.266 15 T C 2.687 177.307 174.700 -0.133 0.000 1.040 15 T CA 1.654 63.697 62.100 -0.095 0.000 1.141 15 T CB -0.421 68.395 68.868 -0.088 0.000 0.868 15 T HN 0.301 nan 8.240 nan 0.000 0.444 16 V N 0.915 120.693 119.914 -0.228 0.000 2.688 16 V HA -0.025 4.094 4.120 -0.003 0.000 0.256 16 V C 2.592 178.624 176.094 -0.103 0.000 1.084 16 V CA 1.298 63.481 62.300 -0.195 0.000 1.103 16 V CB -1.623 30.042 31.823 -0.265 0.000 0.688 16 V HN 0.425 nan 8.190 nan 0.000 0.480 17 A N 0.887 123.658 122.820 -0.082 0.000 1.972 17 A HA -0.017 4.302 4.320 -0.003 0.000 0.219 17 A C 2.190 179.751 177.584 -0.039 0.000 1.169 17 A CA 1.993 54.001 52.037 -0.047 0.000 0.635 17 A CB -0.617 18.363 19.000 -0.034 0.000 0.810 17 A HN 0.604 nan 8.150 nan 0.000 0.446 18 L N -1.433 119.764 121.223 -0.044 0.000 2.191 18 L HA -0.109 4.230 4.340 -0.003 0.000 0.212 18 L C 2.198 179.045 176.870 -0.038 0.000 1.103 18 L CA 1.095 55.913 54.840 -0.037 0.000 0.769 18 L CB -0.398 41.639 42.059 -0.036 0.000 0.908 18 L HN 0.413 nan 8.230 nan 0.000 0.438 19 M N -0.887 118.688 119.600 -0.043 0.000 2.431 19 M HA 0.051 4.529 4.480 -0.003 0.000 0.237 19 M C 0.469 176.752 176.300 -0.027 0.000 1.130 19 M CA -0.196 55.083 55.300 -0.036 0.000 1.002 19 M CB 0.086 32.664 32.600 -0.037 0.000 1.524 19 M HN 0.009 nan 8.290 nan 0.000 0.482 20 Q N 3.077 122.862 119.800 -0.025 0.000 2.264 20 Q HA 0.095 4.434 4.340 -0.003 0.000 0.296 20 Q C -2.254 173.742 176.000 -0.007 0.000 1.103 20 Q CA -0.713 55.081 55.803 -0.014 0.000 0.967 20 Q CB 0.101 28.833 28.738 -0.011 0.000 1.090 20 Q HN 0.074 nan 8.270 nan 0.000 0.379 21 P HA 0.343 nan 4.420 nan 0.000 0.269 21 P C -1.515 175.794 177.300 0.015 0.000 1.209 21 P CA 0.047 63.150 63.100 0.005 0.000 0.776 21 P CB 1.099 32.803 31.700 0.006 0.000 0.876 22 A N 1.975 124.811 122.820 0.027 0.000 2.601 22 A HA 0.557 4.875 4.320 -0.003 0.000 0.291 22 A C -1.601 176.022 177.584 0.064 0.000 1.075 22 A CA -0.687 51.378 52.037 0.046 0.000 0.671 22 A CB 0.797 19.834 19.000 0.062 0.000 1.277 22 A HN 0.414 nan 8.150 nan 0.000 0.417 23 L N 2.123 123.385 121.223 0.064 0.000 2.288 23 L HA 0.316 4.654 4.340 -0.003 0.000 0.283 23 L C -0.285 176.641 176.870 0.093 0.000 1.072 23 L CA -0.351 54.529 54.840 0.066 0.000 0.862 23 L CB 0.432 42.514 42.059 0.038 0.000 1.245 23 L HN 0.814 nan 8.230 nan 0.000 0.432 24 H N 3.781 122.859 119.070 0.013 0.000 2.820 24 H HA 0.143 4.697 4.556 -0.003 0.000 0.278 24 H C -0.256 175.084 175.328 0.020 0.000 1.142 24 H CA -0.064 55.993 56.048 0.014 0.000 1.346 24 H CB 0.661 30.432 29.762 0.015 0.000 1.438 24 H HN 0.495 nan 8.280 nan 0.000 0.473 25 Q N 5.191 124.864 119.800 -0.212 0.000 2.430 25 Q HA 0.170 4.508 4.340 -0.003 0.000 0.245 25 Q C -0.623 175.236 176.000 -0.236 0.000 1.021 25 Q CA -0.773 54.944 55.803 -0.144 0.000 0.867 25 Q CB 0.553 29.250 28.738 -0.068 0.000 1.210 25 Q HN 0.744 nan 8.270 nan 0.000 0.487 26 Q N 1.653 121.347 119.800 -0.177 0.000 2.361 26 Q HA 0.084 4.423 4.340 -0.003 0.000 0.276 26 Q C -0.290 175.582 176.000 -0.213 0.000 1.022 26 Q CA 0.538 56.219 55.803 -0.203 0.000 0.898 26 Q CB 0.770 29.493 28.738 -0.026 0.000 1.246 26 Q HN 0.580 nan 8.270 nan 0.000 0.410 27 T N -0.609 113.748 114.554 -0.330 0.000 2.770 27 T HA 0.314 4.663 4.350 -0.003 0.000 0.283 27 T C -0.503 173.953 174.700 -0.407 0.000 0.988 27 T CA -0.881 61.079 62.100 -0.233 0.000 0.957 27 T CB 0.678 69.489 68.868 -0.094 0.000 0.930 27 T HN 0.505 nan 8.240 nan 0.000 0.443 28 H N 2.877 121.939 119.070 -0.013 0.000 2.340 28 H HA 0.513 5.068 4.556 -0.002 0.000 0.233 28 H C 0.869 176.182 175.328 -0.025 0.000 1.435 28 H CA -0.154 55.885 56.048 -0.015 0.000 1.389 28 H CB 0.385 30.144 29.762 -0.005 0.000 1.491 28 H HN 1.161 nan 8.280 nan 0.000 0.518 29 A N 2.523 125.350 122.820 0.012 0.000 2.416 29 A HA -0.162 4.157 4.320 -0.003 0.000 0.293 29 A C -2.050 175.532 177.584 -0.003 0.000 1.452 29 A CA -0.531 51.497 52.037 -0.016 0.000 0.738 29 A CB -1.956 17.046 19.000 0.005 0.000 1.123 29 A HN 0.396 nan 8.150 nan 0.000 0.389 30 P HA 0.452 nan 4.420 nan 0.000 0.269 30 P C 0.653 177.954 177.300 0.002 0.000 1.217 30 P CA 0.410 63.513 63.100 0.005 0.000 0.783 30 P CB 0.499 32.203 31.700 0.006 0.000 0.898 31 A N 3.475 126.303 122.820 0.015 0.000 2.346 31 A HA 0.264 4.583 4.320 -0.003 0.000 0.252 31 A C -1.315 176.282 177.584 0.022 0.000 1.089 31 A CA -0.793 51.253 52.037 0.015 0.000 0.797 31 A CB -0.940 18.071 19.000 0.018 0.000 1.047 31 A HN 0.427 nan 8.150 nan 0.000 0.494 32 P HA -0.136 nan 4.420 nan 0.000 0.218 32 P C 1.392 178.718 177.300 0.043 0.000 1.148 32 P CA 2.086 65.209 63.100 0.039 0.000 0.822 32 P CB -0.105 31.615 31.700 0.033 0.000 0.784 33 T N -3.687 110.887 114.554 0.033 0.000 3.113 33 T HA -0.032 4.316 4.350 -0.003 0.000 0.263 33 T C 1.218 175.942 174.700 0.040 0.000 1.143 33 T CA 0.813 62.932 62.100 0.032 0.000 1.090 33 T CB -0.467 68.415 68.868 0.023 0.000 0.922 33 T HN 0.070 nan 8.240 nan 0.000 0.521 34 E N 0.472 120.700 120.200 0.045 0.000 2.481 34 E HA 0.235 4.583 4.350 -0.003 0.000 0.198 34 E C 0.017 176.663 176.600 0.076 0.000 1.027 34 E CA -0.077 56.354 56.400 0.052 0.000 0.900 34 E CB 0.424 30.150 29.700 0.044 0.000 0.993 34 E HN 0.502 nan 8.360 nan 0.000 0.482 35 I N 2.765 123.389 120.570 0.090 0.000 2.328 35 I HA 0.106 4.274 4.170 -0.003 0.000 0.287 35 I C 0.857 177.056 176.117 0.137 0.000 1.012 35 I CA -0.326 61.058 61.300 0.139 0.000 1.195 35 I CB 0.663 38.767 38.000 0.172 0.000 1.350 35 I HN -0.166 nan 8.210 nan 0.000 0.464 36 T N 1.277 115.910 114.554 0.132 0.000 2.847 36 T HA 0.166 4.514 4.350 -0.003 0.000 0.279 36 T C 1.267 176.064 174.700 0.163 0.000 0.984 36 T CA -0.134 62.038 62.100 0.121 0.000 0.988 36 T CB 1.202 70.125 68.868 0.092 0.000 1.040 36 T HN 0.633 nan 8.240 nan 0.000 0.528 37 H N 0.349 119.464 119.070 0.075 0.000 2.387 37 H HA -0.042 4.513 4.556 -0.003 0.000 0.299 37 H C 1.978 177.390 175.328 0.140 0.000 1.090 37 H CA 2.537 58.638 56.048 0.088 0.000 1.332 37 H CB -0.851 28.926 29.762 0.025 0.000 1.386 37 H HN 0.687 nan 8.280 nan 0.000 0.516 38 T N 0.824 115.365 114.554 -0.022 0.000 2.684 38 T HA -0.137 4.211 4.350 -0.003 0.000 0.267 38 T C 2.212 176.862 174.700 -0.083 0.000 1.036 38 T CA 1.561 63.613 62.100 -0.079 0.000 1.148 38 T CB -0.311 68.557 68.868 -0.001 0.000 0.863 38 T HN 0.262 nan 8.240 nan 0.000 0.436 39 L N -0.412 120.811 121.223 0.000 0.000 2.109 39 L HA 0.038 4.376 4.340 -0.003 0.000 0.207 39 L C 2.228 179.162 176.870 0.108 0.000 1.086 39 L CA 1.002 55.848 54.840 0.009 0.000 0.760 39 L CB -0.464 41.674 42.059 0.131 0.000 0.910 39 L HN 0.214 nan 8.230 nan 0.000 0.437 40 F N 0.901 120.857 119.950 0.010 0.000 2.095 40 F HA -0.266 4.260 4.527 -0.003 0.000 0.298 40 F C 2.836 178.614 175.800 -0.038 0.000 1.104 40 F CA 1.696 59.717 58.000 0.034 0.000 1.232 40 F CB -0.138 38.865 39.000 0.006 0.000 0.987 40 F HN -0.117 nan 8.300 nan 0.000 0.475 41 R N 0.246 120.748 120.500 0.002 0.000 2.075 41 R HA -0.116 4.223 4.340 -0.003 0.000 0.232 41 R C 2.310 178.538 176.300 -0.121 0.000 1.126 41 R CA 1.243 57.297 56.100 -0.077 0.000 0.963 41 R CB -0.585 29.609 30.300 -0.177 0.000 0.858 41 R HN 0.363 nan 8.270 nan 0.000 0.435 42 A N -0.210 122.515 122.820 -0.158 0.000 1.930 42 A HA -0.150 4.168 4.320 -0.003 0.000 0.217 42 A C 1.730 179.168 177.584 -0.244 0.000 1.175 42 A CA 1.033 52.940 52.037 -0.217 0.000 0.627 42 A CB -0.568 18.251 19.000 -0.301 0.000 0.815 42 A HN 0.445 nan 8.150 nan 0.000 0.443 43 Y N 0.673 120.874 120.300 -0.167 0.000 2.286 43 Y HA -0.074 4.474 4.550 -0.002 0.000 0.293 43 Y C 2.815 178.572 175.900 -0.238 0.000 1.124 43 Y CA 1.610 59.596 58.100 -0.190 0.000 1.178 43 Y CB -0.488 37.845 38.460 -0.212 0.000 1.010 43 Y HN 0.446 nan 8.280 nan 0.000 0.536 44 T N -0.817 113.630 114.554 -0.179 0.000 3.144 44 T HA 0.100 4.448 4.350 -0.003 0.000 0.249 44 T C 0.705 175.330 174.700 -0.125 0.000 1.089 44 T CA -0.586 61.382 62.100 -0.219 0.000 0.989 44 T CB -0.539 68.082 68.868 -0.411 0.000 0.992 44 T HN 0.232 nan 8.240 nan 0.000 0.540 45 R N 1.338 121.779 120.500 -0.099 0.000 2.827 45 R HA 0.342 4.680 4.340 -0.003 0.000 0.269 45 R C -0.178 176.073 176.300 -0.082 0.000 1.048 45 R CA -0.602 55.455 56.100 -0.070 0.000 1.173 45 R CB -0.020 30.239 30.300 -0.068 0.000 1.070 45 R HN 0.141 nan 8.270 nan 0.000 0.498 46 V N -0.713 119.161 119.914 -0.066 0.000 2.385 46 V HA 0.210 4.328 4.120 -0.003 0.000 0.269 46 V C -1.932 174.085 176.094 -0.129 0.000 1.043 46 V CA -2.169 60.052 62.300 -0.132 0.000 0.906 46 V CB 1.049 32.803 31.823 -0.116 0.000 0.995 46 V HN 0.699 nan 8.190 nan 0.000 0.467 47 P HA -0.237 nan 4.420 nan 0.000 0.218 47 P C 1.432 178.432 177.300 -0.500 0.000 1.152 47 P CA 2.475 65.338 63.100 -0.395 0.000 0.857 47 P CB -0.212 31.142 31.700 -0.577 0.000 0.787 48 H N -2.599 116.091 119.070 -0.632 0.000 2.545 48 H HA 0.017 4.571 4.556 -0.002 0.000 0.282 48 H C 0.475 175.745 175.328 -0.096 0.000 1.020 48 H CA 0.042 55.868 56.048 -0.370 0.000 1.243 48 H CB -0.431 29.202 29.762 -0.216 0.000 1.377 48 H HN -0.002 nan 8.280 nan 0.000 0.581 49 D N 2.192 122.657 120.400 0.107 0.000 2.551 49 D HA -0.001 4.638 4.640 -0.003 0.000 0.223 49 D C 1.251 177.554 176.300 0.004 0.000 1.144 49 D CA -0.188 53.795 54.000 -0.028 0.000 1.025 49 D CB 0.690 41.498 40.800 0.014 0.000 1.085 49 D HN 0.399 nan 8.370 nan 0.000 0.506 50 V N 0.993 120.921 119.914 0.022 0.000 3.660 50 V HA 0.455 4.574 4.120 -0.003 0.000 0.276 50 V C 1.182 177.289 176.094 0.022 0.000 1.317 50 V CA 0.057 62.384 62.300 0.045 0.000 1.097 50 V CB -0.296 31.587 31.823 0.100 0.000 0.863 50 V HN 0.339 nan 8.190 nan 0.000 0.438 51 G N 0.650 109.450 108.800 -0.000 0.000 2.225 51 G HA2 0.410 4.369 3.960 -0.003 0.000 0.245 51 G HA3 0.410 4.369 3.960 -0.003 0.000 0.245 51 G C 1.197 176.097 174.900 -0.000 0.000 1.249 51 G CA 0.611 45.709 45.100 -0.004 0.000 0.919 51 G HN 1.635 nan 8.290 nan 0.000 0.486 52 G N 1.731 110.534 108.800 0.005 0.000 2.213 52 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.236 52 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.236 52 G C 0.315 175.220 174.900 0.008 0.000 0.991 52 G CA 0.302 45.405 45.100 0.005 0.000 0.629 52 G HN 0.782 nan 8.290 nan 0.000 0.517 53 E N 1.065 121.273 120.200 0.012 0.000 2.360 53 E HA 0.519 4.868 4.350 -0.003 0.000 0.269 53 E C 0.860 177.469 176.600 0.015 0.000 1.022 53 E CA 0.105 56.513 56.400 0.013 0.000 0.887 53 E CB 0.975 30.688 29.700 0.021 0.000 0.990 53 E HN 0.681 nan 8.360 nan 0.000 0.426 54 A N 3.411 126.238 122.820 0.011 0.000 2.462 54 A HA 0.161 4.479 4.320 -0.003 0.000 0.243 54 A C -0.097 177.494 177.584 0.013 0.000 1.076 54 A CA 0.121 52.164 52.037 0.010 0.000 0.773 54 A CB 0.462 19.465 19.000 0.006 0.000 1.010 54 A HN 0.623 nan 8.150 nan 0.000 0.493 55 D N -0.355 120.052 120.400 0.012 0.000 2.622 55 D HA 0.441 5.079 4.640 -0.003 0.000 0.255 55 D C -0.531 175.768 176.300 -0.001 0.000 1.246 55 D CA 0.042 54.048 54.000 0.010 0.000 0.795 55 D CB 2.060 42.873 40.800 0.020 0.000 1.369 55 D HN 0.695 nan 8.370 nan 0.000 0.425 56 V N -0.699 119.208 119.914 -0.012 0.000 3.262 56 V HA 0.816 4.934 4.120 -0.003 0.000 0.313 56 V C -2.349 173.710 176.094 -0.057 0.000 1.070 56 V CA -1.244 61.040 62.300 -0.027 0.000 1.049 56 V CB 0.508 32.315 31.823 -0.027 0.000 1.157 56 V HN 0.446 nan 8.190 nan 0.000 0.454 57 P HA 0.629 nan 4.420 nan 0.000 0.285 57 P C -0.689 176.501 177.300 -0.183 0.000 1.259 57 P CA -0.241 62.780 63.100 -0.131 0.000 0.794 57 P CB 0.670 32.313 31.700 -0.095 0.000 0.940 58 I N -2.371 117.995 120.570 -0.339 0.000 2.730 58 I HA 0.499 4.668 4.170 -0.003 0.000 0.298 58 I C -0.376 175.459 176.117 -0.469 0.000 1.089 58 I CA -1.253 59.850 61.300 -0.329 0.000 1.041 58 I CB 2.720 40.553 38.000 -0.279 0.000 1.235 58 I HN 0.172 nan 8.210 nan 0.000 0.423 59 E N 4.425 124.473 120.200 -0.254 0.000 1.944 59 E HA 0.163 4.511 4.350 -0.003 0.000 0.272 59 E C -1.191 175.337 176.600 -0.121 0.000 1.195 59 E CA -0.519 55.773 56.400 -0.181 0.000 0.926 59 E CB 0.272 29.923 29.700 -0.081 0.000 1.051 59 E HN 0.509 nan 8.360 nan 0.000 0.404 60 Y N 3.257 123.526 120.300 -0.052 0.000 2.702 60 Y HA 0.022 4.570 4.550 -0.003 0.000 0.336 60 Y C 0.628 176.485 175.900 -0.070 0.000 1.235 60 Y CA 0.479 58.504 58.100 -0.125 0.000 1.492 60 Y CB 0.178 38.564 38.460 -0.123 0.000 1.308 60 Y HN 0.561 nan 8.280 nan 0.000 0.589 61 H N -1.184 117.967 119.070 0.136 0.000 2.894 61 H HA 0.620 5.175 4.556 -0.003 0.000 0.368 61 H C -1.118 174.217 175.328 0.012 0.000 1.181 61 H CA -1.242 54.835 56.048 0.048 0.000 1.146 61 H CB 1.104 30.878 29.762 0.020 0.000 1.839 61 H HN 0.402 nan 8.280 nan 0.000 0.557 62 E N 0.683 120.998 120.200 0.191 0.000 2.283 62 E HA 0.296 4.645 4.350 -0.003 0.000 0.267 62 E C -0.738 175.966 176.600 0.173 0.000 1.045 62 E CA -0.796 55.662 56.400 0.097 0.000 0.884 62 E CB 2.144 31.864 29.700 0.033 0.000 1.106 62 E HN 0.593 nan 8.360 nan 0.000 0.408 63 K N 1.370 121.819 120.400 0.082 0.000 2.443 63 K HA 0.164 4.483 4.320 -0.003 0.000 0.252 63 K C -0.707 175.887 176.600 -0.010 0.000 0.933 63 K CA -0.459 55.860 56.287 0.054 0.000 0.792 63 K CB 1.775 34.320 32.500 0.075 0.000 1.185 63 K HN 0.436 nan 8.250 nan 0.000 0.425 64 E N 2.700 122.888 120.200 -0.021 0.000 2.414 64 E HA -0.079 4.269 4.350 -0.003 0.000 0.263 64 E C -0.784 175.778 176.600 -0.062 0.000 1.000 64 E CA 0.060 56.438 56.400 -0.038 0.000 0.914 64 E CB 0.744 30.426 29.700 -0.030 0.000 0.948 64 E HN 0.495 nan 8.360 nan 0.000 0.444 65 E N 3.949 124.097 120.200 -0.087 0.000 2.316 65 E HA 0.002 4.351 4.350 -0.003 0.000 0.275 65 E C -0.613 175.891 176.600 -0.161 0.000 1.029 65 E CA -0.485 55.829 56.400 -0.143 0.000 0.871 65 E CB 0.706 30.315 29.700 -0.152 0.000 1.022 65 E HN 0.405 nan 8.360 nan 0.000 0.418 66 E N 4.235 124.273 120.200 -0.269 0.000 2.343 66 E HA 0.027 4.376 4.350 -0.003 0.000 0.269 66 E C 1.232 177.689 176.600 -0.238 0.000 1.047 66 E CA -0.430 55.813 56.400 -0.261 0.000 0.874 66 E CB 0.954 30.337 29.700 -0.528 0.000 1.033 66 E HN 0.592 nan 8.360 nan 0.000 0.409 67 I N 1.819 122.387 120.570 -0.003 0.000 2.208 67 I HA -0.273 3.896 4.170 -0.003 0.000 0.245 67 I C 2.381 178.608 176.117 0.183 0.000 1.097 67 I CA 1.303 62.661 61.300 0.097 0.000 1.363 67 I CB -1.225 36.904 38.000 0.215 0.000 1.051 67 I HN 0.743 nan 8.210 nan 0.000 0.413 68 W N 2.012 123.463 121.300 0.252 0.000 2.392 68 W HA -0.106 4.553 4.660 -0.001 0.000 0.279 68 W C 1.741 178.243 176.519 -0.029 0.000 1.225 68 W CA 0.666 58.115 57.345 0.173 0.000 1.233 68 W CB -1.149 28.289 29.460 -0.036 0.000 1.122 68 W HN 0.250 nan 8.180 nan 0.000 0.561 69 E N 1.299 120.975 120.200 -0.873 0.000 2.072 69 E HA -0.176 4.172 4.350 -0.003 0.000 0.191 69 E C 2.433 178.542 176.600 -0.819 0.000 0.985 69 E CA 1.329 56.994 56.400 -1.226 0.000 0.801 69 E CB -0.507 28.369 29.700 -1.373 0.000 0.750 69 E HN 0.246 nan 8.360 nan 0.000 0.452 70 L N 1.430 122.382 121.223 -0.452 0.000 2.042 70 L HA -0.209 4.129 4.340 -0.003 0.000 0.210 70 L C 1.911 178.750 176.870 -0.053 0.000 1.076 70 L CA 1.115 55.825 54.840 -0.218 0.000 0.749 70 L CB -0.123 41.860 42.059 -0.125 0.000 0.893 70 L HN 0.134 nan 8.230 nan 0.000 0.432 71 N N -0.950 117.755 118.700 0.008 0.000 2.188 71 N HA -0.134 4.605 4.740 -0.003 0.000 0.184 71 N C 1.694 177.282 175.510 0.130 0.000 1.018 71 N CA 1.748 54.858 53.050 0.100 0.000 0.858 71 N CB -0.351 38.245 38.487 0.182 0.000 0.989 71 N HN 0.328 nan 8.380 nan 0.000 0.426 72 T N 0.886 115.512 114.554 0.120 0.000 2.737 72 T HA -0.090 4.258 4.350 -0.003 0.000 0.265 72 T C 1.625 176.466 174.700 0.234 0.000 1.038 72 T CA 0.630 62.857 62.100 0.211 0.000 1.144 72 T CB -0.389 68.643 68.868 0.274 0.000 0.866 72 T HN 0.173 nan 8.240 nan 0.000 0.434 73 F N 2.314 122.219 119.950 -0.074 0.000 2.095 73 F HA -0.038 4.488 4.527 -0.002 0.000 0.298 73 F C 2.421 178.316 175.800 0.159 0.000 1.104 73 F CA 1.006 59.018 58.000 0.020 0.000 1.232 73 F CB -0.747 38.158 39.000 -0.158 0.000 0.987 73 F HN 0.139 nan 8.300 nan 0.000 0.475 74 A N -0.747 122.104 122.820 0.052 0.000 1.902 74 A HA -0.160 4.159 4.320 -0.003 0.000 0.217 74 A C 2.217 179.830 177.584 0.049 0.000 1.181 74 A CA 2.200 54.240 52.037 0.006 0.000 0.623 74 A CB -1.435 17.619 19.000 0.090 0.000 0.818 74 A HN 0.430 nan 8.150 nan 0.000 0.443 75 T N -0.798 113.821 114.554 0.109 0.000 2.746 75 T HA -0.183 4.166 4.350 -0.003 0.000 0.267 75 T C 1.909 176.717 174.700 0.181 0.000 1.039 75 T CA 1.644 63.822 62.100 0.129 0.000 1.142 75 T CB -0.611 68.343 68.868 0.144 0.000 0.866 75 T HN 0.588 nan 8.240 nan 0.000 0.444 76 C N 1.394 120.858 119.300 0.273 0.000 2.446 76 C HA 0.006 4.464 4.460 -0.003 0.000 0.277 76 C C 2.805 178.012 174.990 0.361 0.000 1.275 76 C CA 0.308 59.603 59.018 0.462 0.000 1.727 76 C CB -0.803 27.316 27.740 0.632 0.000 2.010 76 C HN 0.523 nan 8.230 nan 0.000 0.486 77 E N -0.246 120.007 120.200 0.089 0.000 2.152 77 E HA -0.128 4.221 4.350 -0.003 0.000 0.192 77 E C 2.153 178.884 176.600 0.217 0.000 0.983 77 E CA 0.930 57.361 56.400 0.051 0.000 0.818 77 E CB -0.423 29.154 29.700 -0.205 0.000 0.758 77 E HN 0.666 nan 8.360 nan 0.000 0.467 78 C N 0.575 120.009 119.300 0.224 0.000 2.440 78 C HA -0.019 4.440 4.460 -0.003 0.000 0.278 78 C C 2.798 177.901 174.990 0.187 0.000 1.295 78 C CA 0.212 59.406 59.018 0.292 0.000 1.738 78 C CB -1.025 26.826 27.740 0.184 0.000 1.987 78 C HN 0.360 nan 8.230 nan 0.000 0.492 79 L N 0.807 122.122 121.223 0.153 0.000 2.083 79 L HA -0.146 4.193 4.340 -0.003 0.000 0.209 79 L C 2.810 179.801 176.870 0.201 0.000 1.083 79 L CA 1.572 56.424 54.840 0.019 0.000 0.752 79 L CB -0.606 41.331 42.059 -0.204 0.000 0.899 79 L HN 0.352 nan 8.230 nan 0.000 0.433 80 A N -0.716 122.387 122.820 0.471 0.000 1.872 80 A HA -0.242 4.077 4.320 -0.003 0.000 0.214 80 A C 1.994 179.779 177.584 0.334 0.000 1.187 80 A CA 1.043 53.360 52.037 0.467 0.000 0.614 80 A CB -0.998 18.188 19.000 0.310 0.000 0.826 80 A HN 0.604 nan 8.150 nan 0.000 0.442 81 W N 1.340 122.696 121.300 0.092 0.000 2.321 81 W HA -0.151 4.508 4.660 -0.001 0.000 0.306 81 W C 1.259 177.798 176.519 0.032 0.000 1.217 81 W CA 1.816 59.190 57.345 0.047 0.000 1.257 81 W CB -0.205 29.271 29.460 0.027 0.000 1.145 81 W HN 0.143 nan 8.180 nan 0.000 0.509 82 R N 0.250 120.778 120.500 0.048 0.000 2.391 82 R HA 0.214 4.553 4.340 -0.003 0.000 0.249 82 R C 1.537 177.803 176.300 -0.057 0.000 0.957 82 R CA 0.533 56.544 56.100 -0.148 0.000 1.093 82 R CB -1.050 29.080 30.300 -0.283 0.000 1.156 82 R HN 0.302 nan 8.270 nan 0.000 0.526 83 G N 0.150 108.986 108.800 0.060 0.000 2.153 83 G HA2 -0.286 3.673 3.960 -0.003 0.000 0.252 83 G HA3 -0.286 3.673 3.960 -0.003 0.000 0.252 83 G C 0.878 175.823 174.900 0.075 0.000 0.994 83 G CA 0.453 45.601 45.100 0.080 0.000 0.698 83 G HN 0.260 nan 8.290 nan 0.000 0.521 84 V N -1.084 118.836 119.914 0.008 0.000 2.548 84 V HA 0.240 4.358 4.120 -0.003 0.000 0.249 84 V C 1.177 177.373 176.094 0.170 0.000 1.055 84 V CA 2.413 64.677 62.300 -0.060 0.000 1.065 84 V CB -0.628 30.962 31.823 -0.388 0.000 0.681 84 V HN 1.060 nan 8.190 nan 0.000 0.462 85 W N -1.393 119.943 121.300 0.060 0.000 2.989 85 W HA 0.584 5.243 4.660 -0.002 0.000 0.344 85 W C -0.581 175.962 176.519 0.040 0.000 1.233 85 W CA -1.083 56.295 57.345 0.055 0.000 1.187 85 W CB -0.048 29.441 29.460 0.048 0.000 1.443 85 W HN -0.076 nan 8.180 nan 0.000 0.573 86 T N -1.775 112.880 114.554 0.168 0.000 2.944 86 T HA 0.615 4.963 4.350 -0.003 0.000 0.284 86 T C 1.030 175.568 174.700 -0.271 0.000 1.010 86 T CA 0.099 62.195 62.100 -0.007 0.000 1.025 86 T CB 1.650 70.522 68.868 0.007 0.000 1.079 86 T HN 1.166 nan 8.240 nan 0.000 0.516 87 A N 0.369 123.044 122.820 -0.241 0.000 1.933 87 A HA -0.063 4.255 4.320 -0.003 0.000 0.218 87 A C 2.278 179.658 177.584 -0.339 0.000 1.175 87 A CA 1.168 52.995 52.037 -0.350 0.000 0.628 87 A CB -0.887 18.003 19.000 -0.184 0.000 0.814 87 A HN 0.860 nan 8.150 nan 0.000 0.444 88 E N 0.114 120.194 120.200 -0.201 0.000 2.110 88 E HA -0.177 4.172 4.350 -0.003 0.000 0.193 88 E C 1.923 178.417 176.600 -0.177 0.000 0.988 88 E CA 1.312 57.621 56.400 -0.153 0.000 0.804 88 E CB -0.307 29.346 29.700 -0.078 0.000 0.745 88 E HN 0.776 nan 8.360 nan 0.000 0.458 89 E N 0.210 120.305 120.200 -0.175 0.000 2.110 89 E HA -0.180 4.168 4.350 -0.003 0.000 0.193 89 E C 2.230 178.684 176.600 -0.244 0.000 0.988 89 E CA 0.740 57.072 56.400 -0.113 0.000 0.804 89 E CB -0.086 29.635 29.700 0.035 0.000 0.745 89 E HN 0.084 nan 8.360 nan 0.000 0.458 90 R N 1.177 121.301 120.500 -0.626 0.000 2.073 90 R HA -0.125 4.213 4.340 -0.003 0.000 0.234 90 R C 2.290 178.277 176.300 -0.522 0.000 1.134 90 R CA 1.336 56.869 56.100 -0.945 0.000 0.952 90 R CB 0.018 29.364 30.300 -1.591 0.000 0.850 90 R HN 0.032 nan 8.270 nan 0.000 0.433 91 R N 0.056 120.299 120.500 -0.429 0.000 2.083 91 R HA -0.157 4.181 4.340 -0.003 0.000 0.237 91 R C 2.539 178.710 176.300 -0.215 0.000 1.137 91 R CA 1.511 57.437 56.100 -0.289 0.000 0.951 91 R CB -0.555 29.638 30.300 -0.178 0.000 0.851 91 R HN 0.221 nan 8.270 nan 0.000 0.434 92 R N 1.941 122.331 120.500 -0.184 0.000 2.083 92 R HA -0.148 4.190 4.340 -0.003 0.000 0.237 92 R C 1.714 177.925 176.300 -0.148 0.000 1.137 92 R CA 1.794 57.793 56.100 -0.169 0.000 0.951 92 R CB -0.084 30.149 30.300 -0.113 0.000 0.851 92 R HN 0.216 nan 8.270 nan 0.000 0.434 93 K N 0.057 120.395 120.400 -0.103 0.000 2.062 93 K HA -0.133 4.185 4.320 -0.003 0.000 0.205 93 K C 2.265 178.839 176.600 -0.044 0.000 1.051 93 K CA 1.350 57.615 56.287 -0.035 0.000 0.941 93 K CB -0.139 32.402 32.500 0.067 0.000 0.719 93 K HN 0.290 nan 8.250 nan 0.000 0.440 94 Q N 0.700 120.439 119.800 -0.103 0.000 2.096 94 Q HA -0.067 4.271 4.340 -0.003 0.000 0.197 94 Q C 1.010 176.983 176.000 -0.045 0.000 0.964 94 Q CA 1.152 56.894 55.803 -0.103 0.000 0.838 94 Q CB 0.304 28.867 28.738 -0.292 0.000 0.906 94 Q HN 0.265 nan 8.270 nan 0.000 0.444 95 N N -1.279 117.366 118.700 -0.091 0.000 2.236 95 N HA 0.086 4.824 4.740 -0.003 0.000 0.196 95 N C 0.582 175.899 175.510 -0.323 0.000 1.114 95 N CA 0.259 53.296 53.050 -0.021 0.000 0.859 95 N CB 0.774 39.299 38.487 0.064 0.000 0.982 95 N HN 0.241 nan 8.380 nan 0.000 0.493 96 C N -0.565 118.551 119.300 -0.306 0.000 2.726 96 C HA 0.180 4.638 4.460 -0.003 0.000 0.380 96 C C 1.884 176.757 174.990 -0.195 0.000 1.691 96 C CA -0.182 58.614 59.018 -0.369 0.000 2.388 96 C CB -0.152 27.314 27.740 -0.456 0.000 2.227 96 C HN 0.175 nan 8.230 nan 0.000 0.647 97 D N 2.391 122.711 120.400 -0.133 0.000 2.228 97 D HA -0.138 4.500 4.640 -0.003 0.000 0.203 97 D C 2.109 178.391 176.300 -0.030 0.000 0.988 97 D CA 1.726 55.685 54.000 -0.069 0.000 0.864 97 D CB -0.413 40.364 40.800 -0.039 0.000 0.928 97 D HN 0.505 nan 8.370 nan 0.000 0.469 98 V N -2.434 117.476 119.914 -0.006 0.000 2.720 98 V HA 0.119 4.237 4.120 -0.003 0.000 0.256 98 V C 1.192 177.314 176.094 0.046 0.000 1.082 98 V CA 0.916 63.243 62.300 0.044 0.000 1.101 98 V CB -1.306 30.578 31.823 0.101 0.000 0.693 98 V HN 0.277 nan 8.190 nan 0.000 0.479 99 G N -0.393 108.415 108.800 0.012 0.000 2.705 99 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.686 99 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.686 99 G C -0.142 174.802 174.900 0.074 0.000 1.285 99 G CA 0.344 45.454 45.100 0.017 0.000 0.800 99 G HN 0.645 nan 8.290 nan 0.000 0.611 100 Q N -0.090 119.745 119.800 0.059 0.000 2.062 100 Q HA -0.138 4.200 4.340 -0.003 0.000 0.209 100 Q C 2.799 178.889 176.000 0.149 0.000 0.996 100 Q CA 3.668 59.536 55.803 0.107 0.000 0.859 100 Q CB -0.742 28.038 28.738 0.070 0.000 0.920 100 Q HN 0.894 nan 8.270 nan 0.000 0.415 101 T N -0.398 114.219 114.554 0.105 0.000 2.622 101 T HA -0.133 4.215 4.350 -0.003 0.000 0.266 101 T C 1.796 176.558 174.700 0.102 0.000 1.047 101 T CA 1.721 63.876 62.100 0.092 0.000 1.159 101 T CB -0.542 68.366 68.868 0.067 0.000 0.863 101 T HN 0.140 nan 8.240 nan 0.000 0.422 102 V N 0.408 120.386 119.914 0.108 0.000 2.407 102 V HA -0.153 3.966 4.120 -0.003 0.000 0.248 102 V C 2.048 178.223 176.094 0.134 0.000 1.055 102 V CA 1.463 63.828 62.300 0.108 0.000 1.049 102 V CB -0.783 31.101 31.823 0.103 0.000 0.662 102 V HN 0.479 nan 8.190 nan 0.000 0.455 103 Y N 0.381 120.710 120.300 0.049 0.000 2.151 103 Y HA -0.228 4.320 4.550 -0.003 0.000 0.284 103 Y C 1.991 177.936 175.900 0.075 0.000 1.166 103 Y CA 1.822 59.956 58.100 0.056 0.000 1.163 103 Y CB -0.012 38.472 38.460 0.040 0.000 0.974 103 Y HN 0.190 nan 8.280 nan 0.000 0.511 104 L N -1.964 119.261 121.223 0.004 0.000 2.638 104 L HA 0.246 4.585 4.340 -0.003 0.000 0.232 104 L C 2.311 179.179 176.870 -0.003 0.000 1.099 104 L CA 0.543 55.348 54.840 -0.058 0.000 0.883 104 L CB -0.073 42.008 42.059 0.036 0.000 1.136 104 L HN 0.207 nan 8.230 nan 0.000 0.492 105 G N -0.405 108.415 108.800 0.032 0.000 2.492 105 G HA2 0.066 4.024 3.960 -0.003 0.000 0.214 105 G HA3 0.066 4.024 3.960 -0.003 0.000 0.214 105 G C 0.894 175.824 174.900 0.049 0.000 1.147 105 G CA 0.042 45.168 45.100 0.043 0.000 0.809 105 G HN -0.065 nan 8.290 nan 0.000 0.533 106 M N 0.416 120.048 119.600 0.054 0.000 2.494 106 M HA 0.406 4.885 4.480 -0.003 0.000 0.300 106 M C -2.478 173.882 176.300 0.099 0.000 1.189 106 M CA -2.296 53.053 55.300 0.082 0.000 0.982 106 M CB 0.983 33.641 32.600 0.096 0.000 1.534 106 M HN -0.205 nan 8.290 nan 0.000 0.488 107 P HA 0.140 nan 4.420 nan 0.000 0.277 107 P C 0.286 177.743 177.300 0.261 0.000 1.240 107 P CA -0.255 62.974 63.100 0.215 0.000 0.798 107 P CB 0.517 32.394 31.700 0.294 0.000 0.979 108 Y N 2.134 122.484 120.300 0.083 0.000 1.977 108 Y HA -0.365 4.184 4.550 -0.002 0.000 0.264 108 Y C 1.757 177.770 175.900 0.189 0.000 1.167 108 Y CA 1.980 60.114 58.100 0.058 0.000 1.102 108 Y CB -1.139 37.262 38.460 -0.099 0.000 0.948 108 Y HN 0.316 nan 8.280 nan 0.000 0.489 109 Y N 0.512 120.971 120.300 0.264 0.000 2.403 109 Y HA -0.034 4.514 4.550 -0.003 0.000 0.291 109 Y C 2.577 178.756 175.900 0.465 0.000 1.143 109 Y CA 0.993 59.167 58.100 0.124 0.000 1.257 109 Y CB -0.990 37.370 38.460 -0.167 0.000 0.984 109 Y HN 0.325 nan 8.280 nan 0.000 0.550 110 G N -0.354 108.818 108.800 0.619 0.000 2.422 110 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.218 110 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.218 110 G C 1.842 176.949 174.900 0.344 0.000 1.146 110 G CA 0.569 45.950 45.100 0.469 0.000 0.769 110 G HN 0.299 nan 8.290 nan 0.000 0.547 111 R N -0.974 119.712 120.500 0.309 0.000 2.073 111 R HA -0.044 4.295 4.340 -0.003 0.000 0.229 111 R C 2.364 178.836 176.300 0.286 0.000 1.120 111 R CA 1.104 57.343 56.100 0.232 0.000 0.967 111 R CB -0.329 30.066 30.300 0.158 0.000 0.862 111 R HN 0.450 nan 8.270 nan 0.000 0.436 112 W N 0.978 122.341 121.300 0.104 0.000 2.335 112 W HA -0.182 4.477 4.660 -0.003 0.000 0.311 112 W C 2.069 178.750 176.519 0.269 0.000 1.213 112 W CA 0.788 58.235 57.345 0.171 0.000 1.274 112 W CB -0.769 28.835 29.460 0.241 0.000 1.148 112 W HN 0.077 nan 8.180 nan 0.000 0.498 113 L N 0.012 121.572 121.223 0.562 0.000 2.017 113 L HA -0.135 4.203 4.340 -0.003 0.000 0.208 113 L C 2.158 179.183 176.870 0.258 0.000 1.073 113 L CA 1.859 56.938 54.840 0.400 0.000 0.745 113 L CB -1.229 41.053 42.059 0.371 0.000 0.894 113 L HN -0.012 nan 8.230 nan 0.000 0.432 114 L N -0.988 120.367 121.223 0.220 0.000 2.079 114 L HA -0.241 4.098 4.340 -0.003 0.000 0.210 114 L C 2.271 179.234 176.870 0.156 0.000 1.081 114 L CA 1.874 56.804 54.840 0.150 0.000 0.752 114 L CB -0.990 41.147 42.059 0.130 0.000 0.896 114 L HN 0.311 nan 8.230 nan 0.000 0.433 115 T N -0.529 114.148 114.554 0.203 0.000 2.951 115 T HA -0.054 4.295 4.350 -0.003 0.000 0.268 115 T C 1.983 176.843 174.700 0.266 0.000 1.073 115 T CA 0.982 63.220 62.100 0.230 0.000 1.134 115 T CB -0.107 68.898 68.868 0.229 0.000 0.884 115 T HN 0.432 nan 8.240 nan 0.000 0.479 116 A N 1.570 124.551 122.820 0.269 0.000 1.898 116 A HA 0.212 4.530 4.320 -0.003 0.000 0.216 116 A C 2.641 180.218 177.584 -0.012 0.000 1.181 116 A CA 1.645 53.750 52.037 0.112 0.000 0.620 116 A CB -1.046 18.073 19.000 0.200 0.000 0.819 116 A HN 0.490 nan 8.150 nan 0.000 0.442 117 A N -0.316 122.538 122.820 0.057 0.000 1.933 117 A HA -0.131 4.187 4.320 -0.003 0.000 0.218 117 A C 2.175 179.767 177.584 0.014 0.000 1.175 117 A CA 2.037 54.091 52.037 0.029 0.000 0.628 117 A CB -0.427 18.605 19.000 0.052 0.000 0.814 117 A HN 0.454 nan 8.150 nan 0.000 0.444 118 R N -0.123 120.402 120.500 0.043 0.000 2.073 118 R HA -0.077 4.261 4.340 -0.003 0.000 0.234 118 R C 1.909 178.219 176.300 0.016 0.000 1.134 118 R CA 1.613 57.739 56.100 0.043 0.000 0.952 118 R CB -0.586 29.765 30.300 0.085 0.000 0.850 118 R HN 0.447 nan 8.270 nan 0.000 0.433 119 I N 0.635 121.190 120.570 -0.024 0.000 2.286 119 I HA -0.228 3.940 4.170 -0.003 0.000 0.248 119 I C 1.636 177.731 176.117 -0.037 0.000 1.115 119 I CA 1.506 62.760 61.300 -0.077 0.000 1.392 119 I CB -0.587 37.158 38.000 -0.424 0.000 1.065 119 I HN 0.290 nan 8.210 nan 0.000 0.418 120 L N -0.365 120.831 121.223 -0.045 0.000 2.079 120 L HA -0.219 4.119 4.340 -0.003 0.000 0.210 120 L C 2.551 179.445 176.870 0.040 0.000 1.081 120 L CA 1.022 55.901 54.840 0.065 0.000 0.752 120 L CB -0.824 41.239 42.059 0.007 0.000 0.896 120 L HN 0.064 nan 8.230 nan 0.000 0.433 121 V N -0.778 119.129 119.914 -0.012 0.000 2.346 121 V HA -0.192 3.926 4.120 -0.003 0.000 0.244 121 V C 2.064 178.119 176.094 -0.065 0.000 1.037 121 V CA 1.527 63.802 62.300 -0.043 0.000 1.029 121 V CB -0.414 31.382 31.823 -0.045 0.000 0.663 121 V HN 0.371 nan 8.190 nan 0.000 0.454 122 D N 0.396 120.769 120.400 -0.046 0.000 2.178 122 D HA -0.127 4.511 4.640 -0.003 0.000 0.201 122 D C 1.866 178.102 176.300 -0.108 0.000 0.980 122 D CA 1.171 55.140 54.000 -0.052 0.000 0.842 122 D CB -0.079 40.715 40.800 -0.009 0.000 0.948 122 D HN 0.399 nan 8.370 nan 0.000 0.472 123 K N 0.392 120.692 120.400 -0.166 0.000 2.410 123 K HA 0.102 4.420 4.320 -0.003 0.000 0.200 123 K C -0.027 176.206 176.600 -0.610 0.000 1.023 123 K CA -0.059 56.009 56.287 -0.366 0.000 1.149 123 K CB 0.441 32.711 32.500 -0.383 0.000 0.859 123 K HN 0.055 nan 8.250 nan 0.000 0.514 124 Q N -0.994 118.596 119.800 -0.350 0.000 2.481 124 Q HA -0.216 4.122 4.340 -0.003 0.000 0.272 124 Q C 0.096 175.922 176.000 -0.290 0.000 1.157 124 Q CA 0.362 55.998 55.803 -0.278 0.000 0.935 124 Q CB -1.596 27.001 28.738 -0.235 0.000 1.338 124 Q HN 0.307 nan 8.270 nan 0.000 0.494 125 F N -0.600 119.310 119.950 -0.067 0.000 2.456 125 F HA 0.063 4.588 4.527 -0.003 0.000 0.298 125 F C 1.386 177.148 175.800 -0.064 0.000 1.104 125 F CA 0.880 58.838 58.000 -0.069 0.000 1.435 125 F CB 0.588 39.534 39.000 -0.090 0.000 1.078 125 F HN 0.165 nan 8.300 nan 0.000 0.546 126 V N -3.185 116.775 119.914 0.076 0.000 2.971 126 V HA 0.647 4.765 4.120 -0.003 0.000 0.309 126 V C -0.194 175.883 176.094 -0.029 0.000 1.130 126 V CA -0.878 61.434 62.300 0.020 0.000 0.964 126 V CB 1.154 32.986 31.823 0.016 0.000 1.029 126 V HN 0.045 nan 8.190 nan 0.000 0.427 127 T N 0.966 115.494 114.554 -0.044 0.000 2.899 127 T HA 0.449 4.797 4.350 -0.003 0.000 0.284 127 T C 0.897 175.532 174.700 -0.109 0.000 1.004 127 T CA 0.120 62.177 62.100 -0.071 0.000 1.043 127 T CB 1.438 70.269 68.868 -0.061 0.000 1.013 127 T HN 1.064 nan 8.240 nan 0.000 0.518 128 L N 1.620 122.749 121.223 -0.157 0.000 2.131 128 L HA 0.010 4.348 4.340 -0.003 0.000 0.210 128 L C 2.542 179.170 176.870 -0.404 0.000 1.092 128 L CA 1.995 56.657 54.840 -0.297 0.000 0.759 128 L CB -1.404 40.461 42.059 -0.323 0.000 0.903 128 L HN 0.968 nan 8.230 nan 0.000 0.435 129 T N -0.634 113.789 114.554 -0.219 0.000 2.746 129 T HA -0.175 4.174 4.350 -0.003 0.000 0.267 129 T C 1.672 176.340 174.700 -0.052 0.000 1.039 129 T CA 1.705 63.738 62.100 -0.112 0.000 1.142 129 T CB -0.199 68.643 68.868 -0.043 0.000 0.866 129 T HN 0.481 nan 8.240 nan 0.000 0.444 130 E N 0.497 120.665 120.200 -0.054 0.000 2.110 130 E HA -0.095 4.253 4.350 -0.003 0.000 0.193 130 E C 2.121 178.716 176.600 -0.009 0.000 0.988 130 E CA 0.716 57.104 56.400 -0.020 0.000 0.804 130 E CB -0.215 29.473 29.700 -0.019 0.000 0.745 130 E HN 0.229 nan 8.360 nan 0.000 0.458 131 L N 0.567 121.765 121.223 -0.041 0.000 2.027 131 L HA -0.156 4.182 4.340 -0.003 0.000 0.206 131 L C 1.966 178.889 176.870 0.087 0.000 1.074 131 L CA 1.959 56.797 54.840 -0.002 0.000 0.745 131 L CB -0.536 41.502 42.059 -0.036 0.000 0.898 131 L HN 0.154 nan 8.230 nan 0.000 0.433 132 H N -0.887 118.181 119.070 -0.003 0.000 2.352 132 H HA -0.135 4.419 4.556 -0.003 0.000 0.299 132 H C 1.846 177.171 175.328 -0.005 0.000 1.097 132 H CA 1.097 57.142 56.048 -0.005 0.000 1.311 132 H CB 0.092 29.851 29.762 -0.004 0.000 1.377 132 H HN 0.409 nan 8.280 nan 0.000 0.504 133 N N 0.806 119.582 118.700 0.126 0.000 2.120 133 N HA -0.137 4.602 4.740 -0.003 0.000 0.188 133 N C 1.886 177.423 175.510 0.045 0.000 1.024 133 N CA 0.957 54.046 53.050 0.065 0.000 0.852 133 N CB -0.185 38.327 38.487 0.041 0.000 1.003 133 N HN 0.187 nan 8.380 nan 0.000 0.424 134 K N 1.046 121.472 120.400 0.043 0.000 2.097 134 K HA 0.050 4.368 4.320 -0.003 0.000 0.206 134 K C 1.721 178.338 176.600 0.029 0.000 1.049 134 K CA 0.625 56.931 56.287 0.030 0.000 0.933 134 K CB -0.286 32.230 32.500 0.026 0.000 0.717 134 K HN 0.032 nan 8.250 nan 0.000 0.442 135 I N 0.411 121.003 120.570 0.038 0.000 2.226 135 I HA -0.215 3.954 4.170 -0.003 0.000 0.245 135 I C 2.121 178.242 176.117 0.007 0.000 1.100 135 I CA 0.961 62.273 61.300 0.020 0.000 1.374 135 I CB -0.948 37.066 38.000 0.024 0.000 1.057 135 I HN -0.042 nan 8.210 nan 0.000 0.413 136 V N 0.905 120.827 119.914 0.013 0.000 2.343 136 V HA -0.259 3.860 4.120 -0.003 0.000 0.247 136 V C 2.444 178.542 176.094 0.005 0.000 1.051 136 V CA 1.642 63.944 62.300 0.003 0.000 1.036 136 V CB -0.672 31.156 31.823 0.008 0.000 0.654 136 V HN 0.423 nan 8.190 nan 0.000 0.451 137 E N -0.469 119.738 120.200 0.012 0.000 2.058 137 E HA -0.246 4.102 4.350 -0.003 0.000 0.194 137 E C 2.311 178.918 176.600 0.011 0.000 0.997 137 E CA 1.550 57.957 56.400 0.012 0.000 0.801 137 E CB -0.219 29.490 29.700 0.015 0.000 0.746 137 E HN 0.401 nan 8.360 nan 0.000 0.450 138 M N 0.337 119.944 119.600 0.012 0.000 2.117 138 M HA -0.136 4.342 4.480 -0.003 0.000 0.262 138 M C 2.136 178.439 176.300 0.005 0.000 1.065 138 M CA 1.553 56.861 55.300 0.013 0.000 1.114 138 M CB -0.948 31.657 32.600 0.009 0.000 1.361 138 M HN 0.051 nan 8.290 nan 0.000 0.408 139 R N 0.251 120.749 120.500 -0.004 0.000 2.073 139 R HA -0.140 4.199 4.340 -0.003 0.000 0.234 139 R C 2.136 178.434 176.300 -0.003 0.000 1.134 139 R CA 1.454 57.548 56.100 -0.009 0.000 0.952 139 R CB -0.335 29.955 30.300 -0.016 0.000 0.850 139 R HN 0.549 nan 8.270 nan 0.000 0.433 140 E N 0.165 120.365 120.200 0.000 0.000 2.106 140 E HA -0.197 4.151 4.350 -0.003 0.000 0.192 140 E C 2.082 178.685 176.600 0.006 0.000 0.984 140 E CA 0.683 57.084 56.400 0.002 0.000 0.806 140 E CB -0.104 29.598 29.700 0.003 0.000 0.750 140 E HN 0.241 nan 8.360 nan 0.000 0.458 141 R N 0.963 121.469 120.500 0.010 0.000 2.091 141 R HA -0.150 4.188 4.340 -0.003 0.000 0.238 141 R C 2.234 178.544 176.300 0.016 0.000 1.136 141 R CA 1.251 57.359 56.100 0.014 0.000 0.959 141 R CB -0.128 30.184 30.300 0.020 0.000 0.856 141 R HN 0.030 nan 8.270 nan 0.000 0.437 142 V N 0.827 120.750 119.914 0.015 0.000 2.307 142 V HA -0.181 3.938 4.120 -0.003 0.000 0.245 142 V C 2.457 178.557 176.094 0.010 0.000 1.045 142 V CA 1.864 64.174 62.300 0.016 0.000 1.024 142 V CB -0.669 31.161 31.823 0.011 0.000 0.651 142 V HN 0.552 nan 8.190 nan 0.000 0.449 143 A N 0.674 123.497 122.820 0.005 0.000 1.978 143 A HA -0.199 4.119 4.320 -0.003 0.000 0.220 143 A C 2.389 179.976 177.584 0.005 0.000 1.170 143 A CA 2.210 54.248 52.037 0.003 0.000 0.636 143 A CB -0.632 18.368 19.000 -0.000 0.000 0.810 143 A HN 0.701 nan 8.150 nan 0.000 0.448 144 S N -1.945 113.759 115.700 0.006 0.000 2.603 144 S HA 0.367 4.836 4.470 -0.003 0.000 0.220 144 S C 1.371 175.976 174.600 0.008 0.000 0.967 144 S CA 1.009 59.213 58.200 0.006 0.000 0.920 144 S CB -0.383 62.821 63.200 0.006 0.000 0.773 144 S HN 1.942 nan 8.310 nan 0.000 0.529 145 G N 1.336 110.142 108.800 0.010 0.000 2.143 145 G HA2 -0.290 3.669 3.960 -0.003 0.000 0.248 145 G HA3 -0.290 3.669 3.960 -0.003 0.000 0.248 145 G C 0.473 175.381 174.900 0.014 0.000 0.991 145 G CA 0.413 45.520 45.100 0.012 0.000 0.689 145 G HN 0.594 nan 8.290 nan 0.000 0.522 146 Q N -0.189 119.619 119.800 0.014 0.000 2.444 146 Q HA 0.399 4.738 4.340 -0.003 0.000 0.206 146 Q C 1.570 177.582 176.000 0.019 0.000 0.948 146 Q CA 0.480 56.292 55.803 0.015 0.000 0.946 146 Q CB 0.252 28.998 28.738 0.013 0.000 1.027 146 Q HN 1.748 nan 8.270 nan 0.000 0.513 147 G N 1.226 110.041 108.800 0.025 0.000 2.795 147 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.664 147 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.664 147 G C -1.215 173.714 174.900 0.048 0.000 1.381 147 G CA -0.769 44.352 45.100 0.034 0.000 0.853 147 G HN 0.153 nan 8.290 nan 0.000 0.545 148 L N 2.360 123.626 121.223 0.072 0.000 2.529 148 L HA 0.578 4.917 4.340 -0.003 0.000 0.258 148 L C 1.308 178.259 176.870 0.134 0.000 1.032 148 L CA 1.539 56.446 54.840 0.112 0.000 0.899 148 L CB 0.176 42.317 42.059 0.137 0.000 1.174 148 L HN 2.812 nan 8.230 nan 0.000 0.458 149 G N 4.902 113.738 108.800 0.059 0.000 2.614 149 G HA2 -0.351 3.608 3.960 -0.003 0.000 0.303 149 G HA3 -0.351 3.608 3.960 -0.003 0.000 0.303 149 G C 0.567 175.402 174.900 -0.108 0.000 1.270 149 G CA 0.720 45.801 45.100 -0.032 0.000 0.988 149 G HN 0.871 nan 8.290 nan 0.000 0.551 150 E N 0.002 120.020 120.200 -0.303 0.000 2.479 150 E HA 0.210 4.558 4.350 -0.003 0.000 0.193 150 E C 1.590 178.043 176.600 -0.244 0.000 1.049 150 E CA 0.672 56.912 56.400 -0.268 0.000 0.870 150 E CB 0.004 29.528 29.700 -0.294 0.000 0.944 150 E HN 0.668 nan 8.360 nan 0.000 0.492 151 Y N 0.877 121.200 120.300 0.039 0.000 2.397 151 Y HA 0.235 4.783 4.550 -0.003 0.000 0.292 151 Y C 0.737 176.656 175.900 0.031 0.000 1.115 151 Y CA 0.073 58.199 58.100 0.044 0.000 1.208 151 Y CB 0.437 38.927 38.460 0.051 0.000 1.046 151 Y HN 0.091 nan 8.280 nan 0.000 0.552 152 L N 1.882 123.198 121.223 0.156 0.000 2.528 152 L HA 0.537 4.876 4.340 -0.003 0.000 0.267 152 L C -3.084 173.818 176.870 0.054 0.000 0.961 152 L CA -2.303 52.594 54.840 0.095 0.000 0.866 152 L CB 1.762 43.879 42.059 0.096 0.000 1.248 152 L HN -0.289 nan 8.230 nan 0.000 0.404 153 P HA 0.387 nan 4.420 nan 0.000 0.277 153 P C -2.615 174.698 177.300 0.021 0.000 1.240 153 P CA -1.111 62.002 63.100 0.021 0.000 0.798 153 P CB 0.054 31.763 31.700 0.015 0.000 0.979 154 P HA 0.000 nan 4.420 nan 0.000 0.216 154 P CA 0.000 63.109 63.100 0.015 0.000 0.800 154 P CB 0.000 31.706 31.700 0.011 0.000 0.726