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 1zh1_1_B DATA FIRST_RESID 36 DATA SEQUENCE FFSCQRGYKG VWRGDGIMQT TCPCGAQITG HVKNGSMRIV GPRTCSNTWH DATA SEQUENCE GTFPINAYTT GPCTPSPAPN YSRALWRVAA EEYVEVTRVG DFHYVTGMTT DATA SEQUENCE DNVKCPcQVP APEFFTEVDG VRLHRYAPAC KPLLREEVTF LVGLNQYLVG DATA SEQUENCE SQLPcEPEPD VAV 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 36 F HA 0.000 nan 4.527 nan 0.000 0.279 36 F C 0.000 175.657 175.800 -0.239 0.000 0.967 36 F CA 0.000 57.854 58.000 -0.244 0.000 1.383 36 F CB 0.000 38.934 39.000 -0.110 0.000 1.145 37 F N 1.829 121.963 119.950 0.306 0.000 2.523 37 F HA 0.533 5.059 4.527 -0.002 0.000 0.329 37 F C 0.570 176.474 175.800 0.173 0.000 1.061 37 F CA -1.103 56.997 58.000 0.166 0.000 0.967 37 F CB 1.974 41.025 39.000 0.084 0.000 1.218 37 F HN 0.203 nan 8.300 nan 0.000 0.480 38 S N 0.468 116.356 115.700 0.313 0.000 2.576 38 S HA 0.128 4.597 4.470 -0.003 0.000 0.276 38 S C -0.446 174.245 174.600 0.152 0.000 1.339 38 S CA -0.816 57.485 58.200 0.168 0.000 1.039 38 S CB 0.542 63.799 63.200 0.095 0.000 0.902 38 S HN 0.531 nan 8.310 nan 0.000 0.516 39 C N 2.637 122.011 119.300 0.124 0.000 2.676 39 C HA 0.200 4.658 4.460 -0.003 0.000 0.416 39 C C 0.985 176.017 174.990 0.070 0.000 1.299 39 C CA -0.409 58.674 59.018 0.109 0.000 2.048 39 C CB -0.486 27.325 27.740 0.117 0.000 2.713 39 C HN 0.767 nan 8.230 nan 0.000 0.624 40 Q N 2.229 122.060 119.800 0.051 0.000 2.259 40 Q HA 0.229 4.567 4.340 -0.003 0.000 0.249 40 Q C 0.210 176.233 176.000 0.039 0.000 0.914 40 Q CA -0.420 55.400 55.803 0.028 0.000 0.904 40 Q CB 0.549 29.294 28.738 0.013 0.000 1.213 40 Q HN 0.718 nan 8.270 nan 0.000 0.428 41 R N 2.165 122.679 120.500 0.023 0.000 2.370 41 R HA 0.235 4.573 4.340 -0.003 0.000 0.309 41 R C -0.315 176.016 176.300 0.052 0.000 1.059 41 R CA 0.250 56.360 56.100 0.016 0.000 0.981 41 R CB 0.225 30.517 30.300 -0.013 0.000 0.972 41 R HN 0.725 nan 8.270 nan 0.000 0.437 42 G N 2.670 111.519 108.800 0.081 0.000 2.502 42 G HA2 0.126 4.084 3.960 -0.003 0.000 0.305 42 G HA3 0.126 4.084 3.960 -0.003 0.000 0.305 42 G C -1.539 173.483 174.900 0.202 0.000 1.190 42 G CA -0.575 44.621 45.100 0.160 0.000 0.933 42 G HN 0.664 nan 8.290 nan 0.000 0.503 43 Y N 0.188 120.600 120.300 0.186 0.000 2.299 43 Y HA 0.560 5.109 4.550 -0.002 0.000 0.326 43 Y C 0.245 176.274 175.900 0.214 0.000 1.164 43 Y CA -0.425 57.759 58.100 0.141 0.000 1.234 43 Y CB 1.237 39.743 38.460 0.076 0.000 1.219 43 Y HN 0.405 nan 8.280 nan 0.000 0.497 44 K N 4.610 124.568 120.400 -0.736 0.000 2.637 44 K HA 0.640 4.958 4.320 -0.003 0.000 0.248 44 K C -1.060 175.056 176.600 -0.807 0.000 0.971 44 K CA -0.225 55.768 56.287 -0.491 0.000 0.858 44 K CB 0.900 33.314 32.500 -0.143 0.000 1.170 44 K HN 1.017 nan 8.250 nan 0.000 0.443 45 G N 1.087 109.498 108.800 -0.650 0.000 2.317 45 G HA2 0.166 4.125 3.960 -0.003 0.000 0.293 45 G HA3 0.166 4.125 3.960 -0.003 0.000 0.293 45 G C -1.361 173.565 174.900 0.043 0.000 1.287 45 G CA -0.817 44.087 45.100 -0.327 0.000 0.850 45 G HN 0.311 nan 8.290 nan 0.000 0.515 46 V N -0.086 119.894 119.914 0.109 0.000 2.872 46 V HA 0.375 4.493 4.120 -0.003 0.000 0.307 46 V C -0.369 175.804 176.094 0.132 0.000 1.072 46 V CA 0.669 63.072 62.300 0.172 0.000 1.148 46 V CB 0.555 32.440 31.823 0.102 0.000 0.954 46 V HN 0.567 nan 8.190 nan 0.000 0.490 47 W N 2.842 124.196 121.300 0.089 0.000 2.864 47 W HA 0.630 5.288 4.660 -0.003 0.000 0.343 47 W C 0.049 176.566 176.519 -0.004 0.000 1.109 47 W CA -0.805 56.559 57.345 0.032 0.000 1.192 47 W CB 1.315 30.773 29.460 -0.003 0.000 1.426 47 W HN 0.297 nan 8.180 nan 0.000 0.529 48 R N 1.857 122.474 120.500 0.194 0.000 2.255 48 R HA 0.601 4.939 4.340 -0.003 0.000 0.326 48 R C -0.047 176.314 176.300 0.101 0.000 0.986 48 R CA -0.026 56.136 56.100 0.103 0.000 0.847 48 R CB 0.689 31.009 30.300 0.034 0.000 1.111 48 R HN 0.805 nan 8.270 nan 0.000 0.452 49 G N 3.301 112.144 108.800 0.072 0.000 2.907 49 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.686 49 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.686 49 G C -1.298 173.617 174.900 0.024 0.000 1.115 49 G CA -0.885 44.240 45.100 0.041 0.000 0.760 49 G HN 0.584 nan 8.290 nan 0.000 0.620 50 D N 0.330 120.730 120.400 0.000 0.000 2.268 50 D HA 0.831 5.470 4.640 -0.003 0.000 0.249 50 D C 0.893 177.166 176.300 -0.045 0.000 1.008 50 D CA 1.159 55.144 54.000 -0.026 0.000 0.939 50 D CB 1.709 42.502 40.800 -0.012 0.000 1.170 50 D HN 1.622 nan 8.370 nan 0.000 0.468 51 G N -0.489 108.269 108.800 -0.071 0.000 2.356 51 G HA2 0.163 4.121 3.960 -0.003 0.000 0.288 51 G HA3 0.163 4.121 3.960 -0.003 0.000 0.288 51 G C -1.571 173.257 174.900 -0.120 0.000 1.302 51 G CA -0.928 44.130 45.100 -0.071 0.000 0.887 51 G HN 0.384 nan 8.290 nan 0.000 0.521 52 I N 1.351 121.853 120.570 -0.114 0.000 2.336 52 I HA 0.454 4.622 4.170 -0.003 0.000 0.292 52 I C 0.002 175.984 176.117 -0.225 0.000 0.991 52 I CA -0.650 60.537 61.300 -0.189 0.000 1.227 52 I CB 1.594 39.529 38.000 -0.108 0.000 1.366 52 I HN 0.236 nan 8.210 nan 0.000 0.466 53 M N 5.306 124.696 119.600 -0.349 0.000 2.404 53 M HA 0.462 4.940 4.480 -0.003 0.000 0.338 53 M C -0.631 175.663 176.300 -0.010 0.000 1.150 53 M CA -0.594 54.528 55.300 -0.297 0.000 1.016 53 M CB 1.431 33.528 32.600 -0.838 0.000 1.672 53 M HN 0.476 nan 8.290 nan 0.000 0.448 54 Q N 0.355 120.275 119.800 0.200 0.000 2.372 54 Q HA 0.774 5.112 4.340 -0.003 0.000 0.273 54 Q C -0.937 175.218 176.000 0.257 0.000 1.078 54 Q CA -0.230 55.703 55.803 0.217 0.000 0.806 54 Q CB 2.758 31.551 28.738 0.091 0.000 1.332 54 Q HN 0.834 nan 8.270 nan 0.000 0.435 55 T N 0.041 114.621 114.554 0.044 0.000 2.711 55 T HA 0.688 5.037 4.350 -0.003 0.000 0.302 55 T C -1.491 173.134 174.700 -0.125 0.000 1.373 55 T CA -0.362 61.677 62.100 -0.102 0.000 1.000 55 T CB 1.580 70.123 68.868 -0.542 0.000 1.483 55 T HN 0.484 nan 8.240 nan 0.000 0.499 56 T N 1.254 115.738 114.554 -0.117 0.000 2.881 56 T HA 0.512 4.861 4.350 -0.003 0.000 0.290 56 T C -0.584 174.019 174.700 -0.162 0.000 1.000 56 T CA -0.445 61.558 62.100 -0.162 0.000 0.978 56 T CB 1.068 69.763 68.868 -0.288 0.000 0.997 56 T HN 0.835 nan 8.240 nan 0.000 0.443 57 C N 4.491 123.718 119.300 -0.121 0.000 2.466 57 C HA 0.427 4.885 4.460 -0.003 0.000 0.379 57 C C -1.085 173.875 174.990 -0.049 0.000 1.251 57 C CA -2.002 56.977 59.018 -0.065 0.000 2.263 57 C CB 0.589 28.323 27.740 -0.010 0.000 2.511 57 C HN 0.690 nan 8.230 nan 0.000 0.573 58 P HA -0.099 nan 4.420 nan 0.000 0.222 58 P C 1.352 178.756 177.300 0.172 0.000 1.142 58 P CA 1.439 64.564 63.100 0.041 0.000 0.788 58 P CB -0.274 31.426 31.700 -0.001 0.000 0.767 59 C N -3.571 115.814 119.300 0.141 0.000 2.500 59 C HA 0.472 4.930 4.460 -0.003 0.000 0.273 59 C C 2.043 177.032 174.990 -0.001 0.000 1.428 59 C CA 0.382 59.505 59.018 0.174 0.000 1.766 59 C CB -1.468 26.421 27.740 0.249 0.000 1.817 59 C HN 0.399 nan 8.230 nan 0.000 0.543 60 G N 0.209 108.990 108.800 -0.031 0.000 2.238 60 G HA2 0.107 4.066 3.960 -0.003 0.000 0.217 60 G HA3 0.107 4.066 3.960 -0.003 0.000 0.217 60 G C 0.338 175.190 174.900 -0.080 0.000 0.996 60 G CA 0.093 45.135 45.100 -0.097 0.000 0.632 60 G HN 1.529 nan 8.290 nan 0.000 0.503 61 A N 1.060 123.857 122.820 -0.037 0.000 2.477 61 A HA 0.567 4.885 4.320 -0.003 0.000 0.246 61 A C 0.575 178.132 177.584 -0.045 0.000 1.078 61 A CA 0.403 52.428 52.037 -0.021 0.000 0.770 61 A CB 0.262 19.277 19.000 0.025 0.000 1.011 61 A HN 0.375 nan 8.150 nan 0.000 0.494 62 Q N 1.017 120.796 119.800 -0.034 0.000 2.261 62 Q HA 0.534 4.873 4.340 -0.003 0.000 0.252 62 Q C -0.808 175.177 176.000 -0.025 0.000 0.915 62 Q CA 0.246 56.027 55.803 -0.036 0.000 0.915 62 Q CB 1.627 30.355 28.738 -0.016 0.000 1.204 62 Q HN 0.640 nan 8.270 nan 0.000 0.421 63 I N 1.310 121.852 120.570 -0.046 0.000 2.533 63 I HA 0.287 4.456 4.170 -0.003 0.000 0.290 63 I C -0.411 175.738 176.117 0.053 0.000 1.056 63 I CA -0.519 60.769 61.300 -0.020 0.000 1.057 63 I CB 2.402 40.345 38.000 -0.096 0.000 1.240 63 I HN 0.344 nan 8.210 nan 0.000 0.423 64 T N 3.977 118.583 114.554 0.087 0.000 2.797 64 T HA 0.580 4.929 4.350 -0.003 0.000 0.279 64 T C 0.005 174.710 174.700 0.008 0.000 0.991 64 T CA -0.635 61.493 62.100 0.046 0.000 0.979 64 T CB 1.684 70.518 68.868 -0.056 0.000 0.943 64 T HN 0.777 nan 8.240 nan 0.000 0.444 65 G N 2.031 110.761 108.800 -0.118 0.000 2.487 65 G HA2 0.479 4.437 3.960 -0.003 0.000 0.314 65 G HA3 0.479 4.437 3.960 -0.003 0.000 0.314 65 G C -0.820 173.770 174.900 -0.516 0.000 1.267 65 G CA -0.503 44.416 45.100 -0.301 0.000 0.937 65 G HN 0.719 nan 8.290 nan 0.000 0.481 66 H N 2.153 121.120 119.070 -0.171 0.000 2.640 66 H HA 0.298 4.852 4.556 -0.002 0.000 0.297 66 H C -0.454 174.759 175.328 -0.192 0.000 1.073 66 H CA -0.187 55.766 56.048 -0.159 0.000 1.305 66 H CB 1.834 31.544 29.762 -0.088 0.000 1.404 66 H HN 0.171 nan 8.280 nan 0.000 0.459 67 V N 4.723 124.544 119.914 -0.155 0.000 2.370 67 V HA 0.279 4.397 4.120 -0.003 0.000 0.283 67 V C 0.286 176.344 176.094 -0.060 0.000 1.023 67 V CA -0.634 61.570 62.300 -0.160 0.000 0.857 67 V CB 1.614 33.259 31.823 -0.297 0.000 0.985 67 V HN 0.604 nan 8.190 nan 0.000 0.443 68 K N 3.892 124.278 120.400 -0.023 0.000 2.507 68 K HA 0.402 4.721 4.320 -0.003 0.000 0.251 68 K C -0.334 176.274 176.600 0.013 0.000 0.943 68 K CA -0.641 55.644 56.287 -0.003 0.000 0.794 68 K CB 1.033 33.532 32.500 -0.002 0.000 1.188 68 K HN 0.659 nan 8.250 nan 0.000 0.428 69 N N 2.633 121.345 118.700 0.020 0.000 2.738 69 N HA -0.190 4.548 4.740 -0.003 0.000 0.249 69 N C 0.481 176.024 175.510 0.056 0.000 1.047 69 N CA 1.421 54.490 53.050 0.032 0.000 0.707 69 N CB -1.452 37.050 38.487 0.026 0.000 0.937 69 N HN 1.110 nan 8.380 nan 0.000 0.545 70 G N -1.466 107.378 108.800 0.074 0.000 2.186 70 G HA2 -0.351 3.608 3.960 -0.003 0.000 0.266 70 G HA3 -0.351 3.608 3.960 -0.003 0.000 0.266 70 G C 0.124 175.134 174.900 0.185 0.000 0.982 70 G CA 1.073 46.258 45.100 0.141 0.000 0.670 70 G HN 0.911 nan 8.290 nan 0.000 0.533 71 S N -0.643 115.121 115.700 0.108 0.000 2.509 71 S HA 0.769 5.237 4.470 -0.003 0.000 0.297 71 S C -0.028 174.593 174.600 0.035 0.000 1.118 71 S CA -0.341 57.923 58.200 0.106 0.000 1.074 71 S CB 1.117 64.357 63.200 0.067 0.000 1.038 71 S HN 0.567 nan 8.310 nan 0.000 0.498 72 M N 4.886 124.512 119.600 0.044 0.000 2.243 72 M HA 0.462 4.940 4.480 -0.003 0.000 0.324 72 M C -0.590 175.713 176.300 0.005 0.000 1.031 72 M CA -0.608 54.651 55.300 -0.067 0.000 0.949 72 M CB 1.127 33.610 32.600 -0.195 0.000 1.615 72 M HN 0.717 nan 8.290 nan 0.000 0.430 73 R N 5.432 125.939 120.500 0.012 0.000 2.265 73 R HA 0.470 4.808 4.340 -0.003 0.000 0.319 73 R C -1.230 175.118 176.300 0.079 0.000 1.006 73 R CA -0.580 55.553 56.100 0.055 0.000 0.880 73 R CB 0.804 31.143 30.300 0.066 0.000 1.077 73 R HN 0.683 nan 8.270 nan 0.000 0.454 74 I N 5.289 125.908 120.570 0.082 0.000 2.396 74 I HA 0.235 4.403 4.170 -0.003 0.000 0.292 74 I C -0.224 175.945 176.117 0.087 0.000 0.999 74 I CA -0.617 60.744 61.300 0.102 0.000 1.310 74 I CB 1.689 39.760 38.000 0.120 0.000 1.404 74 I HN 0.387 nan 8.210 nan 0.000 0.496 75 V N 5.661 125.634 119.914 0.098 0.000 2.407 75 V HA 0.852 4.970 4.120 -0.003 0.000 0.291 75 V C 0.332 176.457 176.094 0.053 0.000 1.018 75 V CA -0.302 62.043 62.300 0.074 0.000 0.842 75 V CB 1.457 33.352 31.823 0.119 0.000 0.996 75 V HN 1.010 nan 8.190 nan 0.000 0.426 76 G N 5.346 114.160 108.800 0.022 0.000 2.645 76 G HA2 0.751 4.709 3.960 -0.003 0.000 0.292 76 G HA3 0.751 4.709 3.960 -0.003 0.000 0.292 76 G C -3.446 171.455 174.900 0.002 0.000 1.415 76 G CA -1.093 44.019 45.100 0.021 0.000 0.785 76 G HN 0.480 nan 8.290 nan 0.000 0.483 77 P HA 0.288 nan 4.420 nan 0.000 0.284 77 P C 0.699 178.034 177.300 0.059 0.000 1.253 77 P CA -0.683 62.438 63.100 0.035 0.000 0.800 77 P CB 1.094 32.827 31.700 0.055 0.000 0.961 78 R N 0.301 120.833 120.500 0.053 0.000 2.328 78 R HA -0.063 4.275 4.340 -0.003 0.000 0.207 78 R C 1.171 177.702 176.300 0.385 0.000 1.056 78 R CA 1.213 57.400 56.100 0.145 0.000 1.016 78 R CB -1.071 29.292 30.300 0.106 0.000 0.872 78 R HN 0.306 nan 8.270 nan 0.000 0.471 79 T N -0.364 114.332 114.554 0.237 0.000 3.100 79 T HA 0.059 4.407 4.350 -0.003 0.000 0.253 79 T C 0.220 175.057 174.700 0.229 0.000 1.118 79 T CA 0.079 62.314 62.100 0.225 0.000 1.058 79 T CB -0.162 68.817 68.868 0.184 0.000 0.953 79 T HN 0.417 nan 8.240 nan 0.000 0.515 80 C N 0.577 120.020 119.300 0.238 0.000 2.355 80 C HA 0.686 5.144 4.460 -0.003 0.000 0.332 80 C C 2.237 177.394 174.990 0.278 0.000 1.255 80 C CA -0.496 58.649 59.018 0.213 0.000 1.792 80 C CB 0.773 28.604 27.740 0.151 0.000 2.300 80 C HN 0.404 nan 8.230 nan 0.000 0.515 81 S N 3.135 118.964 115.700 0.215 0.000 2.382 81 S HA -0.132 4.337 4.470 -0.003 0.000 0.228 81 S C 1.725 176.514 174.600 0.315 0.000 1.027 81 S CA 1.802 60.139 58.200 0.230 0.000 0.991 81 S CB -0.347 62.968 63.200 0.191 0.000 0.823 81 S HN 0.899 nan 8.310 nan 0.000 0.469 82 N N 0.705 119.557 118.700 0.253 0.000 2.272 82 N HA -0.077 4.661 4.740 -0.003 0.000 0.185 82 N C 1.605 177.246 175.510 0.219 0.000 1.014 82 N CA 1.633 54.824 53.050 0.236 0.000 0.870 82 N CB -0.656 37.918 38.487 0.146 0.000 0.975 82 N HN 0.451 nan 8.380 nan 0.000 0.433 83 T N -0.113 114.557 114.554 0.193 0.000 2.737 83 T HA -0.121 4.228 4.350 -0.003 0.000 0.265 83 T C 1.492 176.221 174.700 0.049 0.000 1.038 83 T CA 1.020 63.174 62.100 0.091 0.000 1.144 83 T CB -0.303 68.578 68.868 0.022 0.000 0.866 83 T HN 0.371 nan 8.240 nan 0.000 0.434 84 W N 1.098 122.382 121.300 -0.028 0.000 2.388 84 W HA 0.005 4.663 4.660 -0.003 0.000 0.294 84 W C 2.399 178.846 176.519 -0.120 0.000 1.212 84 W CA 0.427 57.707 57.345 -0.108 0.000 1.271 84 W CB -0.561 28.773 29.460 -0.211 0.000 1.126 84 W HN 0.382 nan 8.180 nan 0.000 0.535 85 H N -0.687 118.538 119.070 0.258 0.000 2.547 85 H HA 0.142 4.696 4.556 -0.003 0.000 0.272 85 H C 1.858 177.257 175.328 0.117 0.000 0.989 85 H CA 1.276 57.419 56.048 0.158 0.000 1.214 85 H CB -0.429 29.407 29.762 0.125 0.000 1.389 85 H HN 0.169 nan 8.280 nan 0.000 0.577 86 G N 2.320 111.246 108.800 0.211 0.000 2.295 86 G HA2 -0.281 3.678 3.960 -0.003 0.000 0.287 86 G HA3 -0.281 3.678 3.960 -0.003 0.000 0.287 86 G C 0.462 175.476 174.900 0.190 0.000 1.055 86 G CA 0.710 45.905 45.100 0.157 0.000 0.922 86 G HN 0.575 nan 8.290 nan 0.000 0.503 87 T N -2.656 112.035 114.554 0.229 0.000 2.949 87 T HA 0.745 5.094 4.350 -0.003 0.000 0.287 87 T C -0.559 174.345 174.700 0.340 0.000 1.034 87 T CA -1.007 61.242 62.100 0.247 0.000 1.018 87 T CB 2.631 71.613 68.868 0.191 0.000 1.135 87 T HN 0.946 nan 8.240 nan 0.000 0.532 88 F N 2.238 122.336 119.950 0.247 0.000 2.499 88 F HA 0.519 5.044 4.527 -0.003 0.000 0.333 88 F C -2.749 173.214 175.800 0.272 0.000 1.138 88 F CA -2.723 55.439 58.000 0.271 0.000 0.945 88 F CB 2.102 41.342 39.000 0.400 0.000 1.181 88 F HN 0.329 nan 8.300 nan 0.000 0.435 89 P HA 0.221 nan 4.420 nan 0.000 0.273 89 P C -0.426 176.832 177.300 -0.070 0.000 1.319 89 P CA 0.246 63.311 63.100 -0.060 0.000 0.885 89 P CB 0.206 31.841 31.700 -0.107 0.000 1.015 90 I N 3.937 124.603 120.570 0.160 0.000 2.416 90 I HA 0.187 4.355 4.170 -0.003 0.000 0.288 90 I C 0.846 177.046 176.117 0.138 0.000 1.051 90 I CA 0.319 61.753 61.300 0.225 0.000 1.375 90 I CB 0.242 38.407 38.000 0.275 0.000 1.407 90 I HN 0.338 nan 8.210 nan 0.000 0.516 91 N N 3.275 122.063 118.700 0.147 0.000 3.278 91 N HA 0.415 5.154 4.740 -0.003 0.000 0.307 91 N C 0.519 176.118 175.510 0.148 0.000 1.551 91 N CA -0.500 52.641 53.050 0.151 0.000 0.794 91 N CB 1.433 40.043 38.487 0.205 0.000 1.770 91 N HN 0.507 nan 8.380 nan 0.000 0.612 92 A N -0.319 122.568 122.820 0.111 0.000 2.066 92 A HA -0.053 4.265 4.320 -0.003 0.000 0.218 92 A C 0.836 178.363 177.584 -0.094 0.000 1.157 92 A CA 1.317 53.348 52.037 -0.010 0.000 0.670 92 A CB -0.653 18.283 19.000 -0.108 0.000 0.804 92 A HN 0.605 nan 8.150 nan 0.000 0.453 93 Y N 0.596 120.923 120.300 0.044 0.000 2.529 93 Y HA 0.083 4.632 4.550 -0.001 0.000 0.290 93 Y C 0.766 176.693 175.900 0.045 0.000 1.177 93 Y CA 0.316 58.436 58.100 0.033 0.000 1.305 93 Y CB -0.392 38.075 38.460 0.010 0.000 1.047 93 Y HN 0.042 nan 8.280 nan 0.000 0.522 94 T N 0.589 115.257 114.554 0.189 0.000 2.851 94 T HA 0.278 4.626 4.350 -0.003 0.000 0.298 94 T C 0.207 175.012 174.700 0.175 0.000 0.977 94 T CA 0.169 62.397 62.100 0.214 0.000 1.126 94 T CB 0.925 69.965 68.868 0.287 0.000 0.916 94 T HN -0.017 nan 8.240 nan 0.000 0.529 95 T N 1.884 116.545 114.554 0.179 0.000 2.912 95 T HA 0.754 5.103 4.350 -0.003 0.000 0.299 95 T C -0.151 174.598 174.700 0.081 0.000 1.052 95 T CA -0.070 62.094 62.100 0.108 0.000 0.996 95 T CB 1.602 70.518 68.868 0.080 0.000 1.070 95 T HN 1.064 nan 8.240 nan 0.000 0.465 96 G N 3.129 111.951 108.800 0.037 0.000 2.326 96 G HA2 0.207 4.165 3.960 -0.003 0.000 0.413 96 G HA3 0.207 4.165 3.960 -0.003 0.000 0.413 96 G C -2.423 172.470 174.900 -0.011 0.000 1.444 96 G CA -0.569 44.523 45.100 -0.012 0.000 1.002 96 G HN 0.485 nan 8.290 nan 0.000 0.649 97 P HA 0.140 nan 4.420 nan 0.000 0.229 97 P C 0.890 178.190 177.300 0.001 0.000 1.160 97 P CA 0.497 63.588 63.100 -0.016 0.000 0.777 97 P CB 0.045 31.731 31.700 -0.023 0.000 0.814 98 C N -0.021 119.273 119.300 -0.009 0.000 2.520 98 C HA 0.496 4.955 4.460 -0.003 0.000 0.376 98 C C 0.794 175.925 174.990 0.235 0.000 1.268 98 C CA 0.104 59.177 59.018 0.091 0.000 2.414 98 C CB 0.374 28.110 27.740 -0.006 0.000 2.521 98 C HN 0.162 nan 8.230 nan 0.000 0.618 99 T N 2.939 117.652 114.554 0.265 0.000 2.848 99 T HA 0.404 4.752 4.350 -0.003 0.000 0.285 99 T C -2.678 171.970 174.700 -0.088 0.000 0.995 99 T CA -0.538 61.614 62.100 0.087 0.000 0.970 99 T CB 1.588 70.428 68.868 -0.048 0.000 0.976 99 T HN 0.413 nan 8.240 nan 0.000 0.441 100 P HA 0.209 nan 4.420 nan 0.000 0.268 100 P C -0.606 176.304 177.300 -0.650 0.000 1.205 100 P CA -0.189 62.202 63.100 -1.181 0.000 0.771 100 P CB 0.519 31.413 31.700 -1.344 0.000 0.858 101 S N 2.781 118.167 115.700 -0.524 0.000 2.112 101 S HA 0.420 4.888 4.470 -0.003 0.000 0.151 101 S C -2.553 172.001 174.600 -0.076 0.000 1.723 101 S CA -1.713 56.358 58.200 -0.214 0.000 1.263 101 S CB -0.559 62.588 63.200 -0.088 0.000 1.194 101 S HN 0.185 nan 8.310 nan 0.000 0.419 102 P HA 0.197 nan 4.420 nan 0.000 0.267 102 P C -0.560 176.803 177.300 0.105 0.000 1.201 102 P CA -0.081 63.073 63.100 0.089 0.000 0.775 102 P CB 0.428 32.148 31.700 0.032 0.000 0.854 103 A N 3.672 126.577 122.820 0.140 0.000 2.322 103 A HA 0.399 4.717 4.320 -0.003 0.000 0.269 103 A C -1.579 176.115 177.584 0.184 0.000 1.094 103 A CA -1.022 51.084 52.037 0.116 0.000 0.807 103 A CB -0.526 18.523 19.000 0.082 0.000 1.047 103 A HN 0.409 nan 8.150 nan 0.000 0.487 104 P HA -0.033 nan 4.420 nan 0.000 0.241 104 P C 0.479 177.698 177.300 -0.136 0.000 1.191 104 P CA 0.598 63.746 63.100 0.081 0.000 0.771 104 P CB 0.078 31.792 31.700 0.024 0.000 0.929 105 N N 0.109 118.769 118.700 -0.066 0.000 2.416 105 N HA -0.073 4.666 4.740 -0.003 0.000 0.215 105 N C 0.056 175.506 175.510 -0.100 0.000 1.208 105 N CA -0.346 52.626 53.050 -0.130 0.000 0.834 105 N CB -0.939 37.513 38.487 -0.058 0.000 1.072 105 N HN 0.217 nan 8.380 nan 0.000 0.472 106 Y N -1.359 118.965 120.300 0.040 0.000 2.335 106 Y HA 0.355 4.904 4.550 -0.002 0.000 0.348 106 Y C 1.216 177.125 175.900 0.014 0.000 1.280 106 Y CA -0.927 57.190 58.100 0.029 0.000 1.504 106 Y CB 0.076 38.564 38.460 0.047 0.000 1.366 106 Y HN -0.143 nan 8.280 nan 0.000 0.621 107 S N -0.171 115.672 115.700 0.238 0.000 2.517 107 S HA 0.330 4.799 4.470 -0.003 0.000 0.228 107 S C 0.246 174.972 174.600 0.210 0.000 1.060 107 S CA 0.020 58.298 58.200 0.131 0.000 0.937 107 S CB 0.101 63.337 63.200 0.060 0.000 0.840 107 S HN 0.607 nan 8.310 nan 0.000 0.546 108 R N -0.140 120.465 120.500 0.175 0.000 2.867 108 R HA 0.825 5.164 4.340 -0.003 0.000 0.268 108 R C -1.520 174.693 176.300 -0.146 0.000 1.014 108 R CA -0.604 55.526 56.100 0.049 0.000 0.946 108 R CB 2.116 32.410 30.300 -0.010 0.000 1.208 108 R HN 0.287 nan 8.270 nan 0.000 0.477 109 A N 1.387 124.006 122.820 -0.334 0.000 2.594 109 A HA 0.425 4.743 4.320 -0.003 0.000 0.296 109 A C -1.626 175.655 177.584 -0.505 0.000 1.061 109 A CA -0.685 50.994 52.037 -0.597 0.000 0.689 109 A CB 1.402 19.623 19.000 -1.299 0.000 1.280 109 A HN 0.518 nan 8.150 nan 0.000 0.406 110 L N 1.757 122.755 121.223 -0.375 0.000 2.276 110 L HA 0.362 4.701 4.340 -0.003 0.000 0.286 110 L C -1.075 175.815 176.870 0.032 0.000 1.061 110 L CA -0.248 54.471 54.840 -0.202 0.000 0.807 110 L CB 1.061 42.916 42.059 -0.340 0.000 1.177 110 L HN 0.819 nan 8.230 nan 0.000 0.429 111 W N 5.932 127.229 121.300 -0.005 0.000 2.336 111 W HA 0.337 4.996 4.660 -0.001 0.000 0.315 111 W C -0.025 176.660 176.519 0.278 0.000 1.016 111 W CA -1.514 55.951 57.345 0.201 0.000 1.318 111 W CB 0.794 30.348 29.460 0.157 0.000 1.247 111 W HN 0.410 nan 8.180 nan 0.000 0.414 112 R N 4.622 125.438 120.500 0.527 0.000 2.345 112 R HA 0.228 4.566 4.340 -0.003 0.000 0.331 112 R C 0.411 176.638 176.300 -0.123 0.000 1.067 112 R CA 0.322 56.481 56.100 0.098 0.000 0.962 112 R CB 0.302 30.697 30.300 0.158 0.000 0.987 112 R HN 0.430 nan 8.270 nan 0.000 0.451 113 V N 1.437 121.177 119.914 -0.290 0.000 3.121 113 V HA 0.629 4.748 4.120 -0.003 0.000 0.344 113 V C 0.061 176.020 176.094 -0.225 0.000 1.390 113 V CA 0.315 62.398 62.300 -0.361 0.000 1.177 113 V CB -0.204 31.315 31.823 -0.507 0.000 1.163 113 V HN 0.735 nan 8.190 nan 0.000 0.484 114 A N -0.522 122.186 122.820 -0.186 0.000 2.515 114 A HA 0.850 5.168 4.320 -0.003 0.000 0.292 114 A C 0.907 178.424 177.584 -0.112 0.000 1.065 114 A CA -0.001 51.957 52.037 -0.131 0.000 0.641 114 A CB 0.358 19.282 19.000 -0.128 0.000 1.306 114 A HN 1.029 nan 8.150 nan 0.000 0.441 115 A N -0.380 122.405 122.820 -0.057 0.000 1.892 115 A HA -0.031 4.288 4.320 -0.003 0.000 0.218 115 A C 1.003 178.561 177.584 -0.043 0.000 1.188 115 A CA 2.366 54.403 52.037 0.000 0.000 0.631 115 A CB -0.386 18.620 19.000 0.010 0.000 0.822 115 A HN 0.753 nan 8.150 nan 0.000 0.447 116 E N -0.847 119.283 120.200 -0.117 0.000 3.191 116 E HA 0.157 4.506 4.350 -0.003 0.000 0.192 116 E C -1.063 175.391 176.600 -0.244 0.000 0.972 116 E CA -0.231 56.065 56.400 -0.174 0.000 1.266 116 E CB 0.630 30.293 29.700 -0.061 0.000 1.076 116 E HN 0.444 nan 8.360 nan 0.000 0.462 117 E N 0.243 120.243 120.200 -0.333 0.000 2.256 117 E HA 0.434 4.783 4.350 -0.003 0.000 0.267 117 E C -0.979 175.374 176.600 -0.412 0.000 0.892 117 E CA -0.610 55.638 56.400 -0.254 0.000 0.775 117 E CB 1.847 31.468 29.700 -0.132 0.000 1.207 117 E HN 0.065 nan 8.360 nan 0.000 0.420 118 Y N -0.604 119.676 120.300 -0.033 0.000 2.576 118 Y HA 0.565 5.114 4.550 -0.001 0.000 0.346 118 Y C -0.228 175.647 175.900 -0.041 0.000 1.018 118 Y CA -1.033 57.048 58.100 -0.033 0.000 1.050 118 Y CB 2.188 40.638 38.460 -0.016 0.000 1.280 118 Y HN 0.161 nan 8.280 nan 0.000 0.474 119 V N 1.325 121.341 119.914 0.171 0.000 2.789 119 V HA 0.293 4.412 4.120 -0.003 0.000 0.311 119 V C -0.881 175.270 176.094 0.094 0.000 1.073 119 V CA -0.955 61.386 62.300 0.069 0.000 0.921 119 V CB 2.015 33.812 31.823 -0.044 0.000 1.009 119 V HN 0.781 nan 8.190 nan 0.000 0.426 120 E N 3.259 123.482 120.200 0.038 0.000 2.249 120 E HA 0.605 4.954 4.350 -0.003 0.000 0.280 120 E C -1.580 175.025 176.600 0.008 0.000 1.016 120 E CA -0.397 56.000 56.400 -0.005 0.000 0.830 120 E CB 1.846 31.540 29.700 -0.010 0.000 1.081 120 E HN 0.433 nan 8.360 nan 0.000 0.395 121 V N 4.029 123.911 119.914 -0.054 0.000 2.448 121 V HA 0.313 4.432 4.120 -0.003 0.000 0.295 121 V C -0.244 175.891 176.094 0.068 0.000 1.025 121 V CA -0.590 61.713 62.300 0.005 0.000 0.859 121 V CB 1.920 33.665 31.823 -0.130 0.000 0.988 121 V HN 0.772 nan 8.190 nan 0.000 0.431 122 T N 5.467 120.124 114.554 0.170 0.000 2.855 122 T HA 0.527 4.876 4.350 -0.003 0.000 0.281 122 T C -0.302 174.542 174.700 0.239 0.000 1.007 122 T CA -0.508 61.694 62.100 0.170 0.000 1.009 122 T CB 1.401 70.333 68.868 0.107 0.000 0.983 122 T HN 0.630 nan 8.240 nan 0.000 0.455 123 R N 2.031 122.614 120.500 0.138 0.000 2.445 123 R HA 0.677 5.015 4.340 -0.003 0.000 0.308 123 R C -1.749 174.532 176.300 -0.031 0.000 0.961 123 R CA -0.544 55.537 56.100 -0.031 0.000 0.862 123 R CB 0.974 31.116 30.300 -0.264 0.000 1.144 123 R HN 0.438 nan 8.270 nan 0.000 0.447 124 V N 5.325 125.252 119.914 0.022 0.000 2.398 124 V HA 0.403 4.521 4.120 -0.003 0.000 0.282 124 V C 0.890 176.989 176.094 0.010 0.000 1.014 124 V CA 0.216 62.558 62.300 0.071 0.000 0.838 124 V CB 0.712 32.649 31.823 0.191 0.000 1.018 124 V HN 1.179 nan 8.190 nan 0.000 0.432 125 G N 4.414 113.145 108.800 -0.115 0.000 2.601 125 G HA2 -0.278 3.681 3.960 -0.003 0.000 0.306 125 G HA3 -0.278 3.681 3.960 -0.003 0.000 0.306 125 G C 0.427 175.075 174.900 -0.420 0.000 1.172 125 G CA 0.749 45.716 45.100 -0.223 0.000 0.966 125 G HN 0.583 nan 8.290 nan 0.000 0.542 126 D N 0.973 120.910 120.400 -0.772 0.000 2.395 126 D HA 0.335 4.973 4.640 -0.003 0.000 0.213 126 D C 0.137 175.907 176.300 -0.883 0.000 1.110 126 D CA 0.163 53.697 54.000 -0.777 0.000 0.835 126 D CB 0.197 40.552 40.800 -0.741 0.000 0.965 126 D HN 0.228 nan 8.370 nan 0.000 0.505 127 F N 0.610 120.413 119.950 -0.245 0.000 2.458 127 F HA 0.359 4.884 4.527 -0.003 0.000 0.330 127 F C 0.897 176.408 175.800 -0.482 0.000 1.082 127 F CA -0.829 57.011 58.000 -0.266 0.000 0.995 127 F CB 1.473 40.412 39.000 -0.100 0.000 1.170 127 F HN -0.170 nan 8.300 nan 0.000 0.478 128 H N 1.920 120.990 119.070 0.000 0.000 2.529 128 H HA 0.356 4.911 4.556 -0.002 0.000 0.348 128 H C -1.500 173.737 175.328 -0.152 0.000 1.079 128 H CA -0.785 55.287 56.048 0.039 0.000 1.198 128 H CB 1.863 31.660 29.762 0.058 0.000 1.521 128 H HN 0.542 nan 8.280 nan 0.000 0.514 129 Y N 0.234 120.645 120.300 0.187 0.000 2.409 129 Y HA 0.190 4.739 4.550 -0.003 0.000 0.343 129 Y C 0.291 176.247 175.900 0.092 0.000 0.973 129 Y CA -0.990 57.196 58.100 0.143 0.000 1.064 129 Y CB 1.689 40.222 38.460 0.121 0.000 1.207 129 Y HN 0.286 nan 8.280 nan 0.000 0.452 130 V N 2.670 122.674 119.914 0.151 0.000 2.352 130 V HA 0.016 4.134 4.120 -0.003 0.000 0.253 130 V C 0.829 176.994 176.094 0.120 0.000 1.083 130 V CA 0.467 62.748 62.300 -0.032 0.000 0.993 130 V CB 0.610 32.050 31.823 -0.637 0.000 1.111 130 V HN 1.021 nan 8.190 nan 0.000 0.490 131 T N 3.558 118.182 114.554 0.117 0.000 3.122 131 T HA 0.442 4.790 4.350 -0.003 0.000 0.250 131 T C 0.517 175.266 174.700 0.083 0.000 1.067 131 T CA 0.645 62.814 62.100 0.114 0.000 0.966 131 T CB -0.417 68.503 68.868 0.088 0.000 1.002 131 T HN 0.883 nan 8.240 nan 0.000 0.542 132 G N 1.433 110.276 108.800 0.072 0.000 2.519 132 G HA2 0.524 4.483 3.960 -0.003 0.000 0.292 132 G HA3 0.524 4.483 3.960 -0.003 0.000 0.292 132 G C -1.444 173.491 174.900 0.058 0.000 1.507 132 G CA -0.798 44.340 45.100 0.064 0.000 0.806 132 G HN 0.472 nan 8.290 nan 0.000 0.523 133 M N -0.272 119.369 119.600 0.068 0.000 2.465 133 M HA 0.561 5.039 4.480 -0.003 0.000 0.284 133 M C 0.024 176.366 176.300 0.070 0.000 1.212 133 M CA -0.809 54.532 55.300 0.069 0.000 0.910 133 M CB 1.511 34.160 32.600 0.081 0.000 1.725 133 M HN 0.306 nan 8.290 nan 0.000 0.477 134 T N 0.456 115.057 114.554 0.078 0.000 2.777 134 T HA -0.009 4.340 4.350 -0.003 0.000 0.266 134 T C 0.657 175.388 174.700 0.052 0.000 1.040 134 T CA 2.092 64.239 62.100 0.077 0.000 1.141 134 T CB -0.085 68.843 68.868 0.100 0.000 0.868 134 T HN 0.773 nan 8.240 nan 0.000 0.444 135 T N 0.630 115.210 114.554 0.043 0.000 2.909 135 T HA 0.398 4.746 4.350 -0.003 0.000 0.299 135 T C -1.703 173.025 174.700 0.047 0.000 1.073 135 T CA -0.956 61.166 62.100 0.036 0.000 0.999 135 T CB 1.797 70.677 68.868 0.020 0.000 1.098 135 T HN 0.025 nan 8.240 nan 0.000 0.477 136 D N 2.589 123.018 120.400 0.048 0.000 2.399 136 D HA 0.209 4.847 4.640 -0.003 0.000 0.241 136 D C 0.494 176.829 176.300 0.059 0.000 1.133 136 D CA 0.848 54.884 54.000 0.060 0.000 0.890 136 D CB 0.267 41.096 40.800 0.048 0.000 1.201 136 D HN 0.630 nan 8.370 nan 0.000 0.432 137 N N 1.055 119.804 118.700 0.082 0.000 2.756 137 N HA -0.152 4.587 4.740 -0.003 0.000 0.248 137 N C -0.643 174.911 175.510 0.073 0.000 1.062 137 N CA 0.796 53.893 53.050 0.078 0.000 0.696 137 N CB -1.262 37.252 38.487 0.045 0.000 0.946 137 N HN 0.313 nan 8.380 nan 0.000 0.548 138 V N -1.517 118.450 119.914 0.090 0.000 2.546 138 V HA 0.338 4.457 4.120 -0.003 0.000 0.284 138 V C 0.910 177.032 176.094 0.047 0.000 1.050 138 V CA -0.717 61.605 62.300 0.038 0.000 0.981 138 V CB 1.843 33.664 31.823 -0.003 0.000 0.990 138 V HN 0.178 nan 8.190 nan 0.000 0.474 139 K N 3.294 123.695 120.400 0.001 0.000 2.368 139 K HA 0.462 4.781 4.320 -0.003 0.000 0.282 139 K C -0.615 175.935 176.600 -0.084 0.000 1.035 139 K CA -0.259 56.028 56.287 -0.001 0.000 0.973 139 K CB 0.625 33.115 32.500 -0.016 0.000 0.957 139 K HN 1.036 nan 8.250 nan 0.000 0.474 140 C N 5.961 125.217 119.300 -0.072 0.000 2.712 140 C HA 0.635 5.094 4.460 -0.003 0.000 0.308 140 C C -2.608 172.279 174.990 -0.170 0.000 1.201 140 C CA -2.109 56.761 59.018 -0.246 0.000 1.554 140 C CB 1.147 28.712 27.740 -0.292 0.000 2.117 140 C HN 0.728 nan 8.230 nan 0.000 0.480 141 P HA 0.144 nan 4.420 nan 0.000 0.270 141 P C 0.545 177.901 177.300 0.094 0.000 1.223 141 P CA -0.160 62.936 63.100 -0.005 0.000 0.785 141 P CB 0.271 32.059 31.700 0.147 0.000 0.923 142 c N -0.459 118.195 118.600 0.090 0.000 2.514 142 c HA 0.094 4.663 4.570 -0.003 0.000 0.271 142 c C 0.434 174.578 174.090 0.091 0.000 1.399 142 c CA 0.252 56.622 56.329 0.068 0.000 1.765 142 c CB -1.276 41.263 42.510 0.047 0.000 1.893 142 c HN 0.579 nan 8.230 nan 0.000 0.531 143 Q N 1.350 121.228 119.800 0.129 0.000 2.416 143 Q HA 0.577 4.915 4.340 -0.003 0.000 0.281 143 Q C -0.639 175.368 176.000 0.011 0.000 1.067 143 Q CA -0.442 55.398 55.803 0.061 0.000 0.809 143 Q CB 1.559 30.302 28.738 0.009 0.000 1.418 143 Q HN 0.625 nan 8.270 nan 0.000 0.411 144 V N -0.661 119.125 119.914 -0.214 0.000 2.924 144 V HA 0.547 4.665 4.120 -0.003 0.000 0.305 144 V C -2.197 173.598 176.094 -0.498 0.000 1.073 144 V CA -0.907 61.055 62.300 -0.563 0.000 1.098 144 V CB -0.482 30.973 31.823 -0.614 0.000 1.000 144 V HN 0.793 nan 8.190 nan 0.000 0.484 145 P HA 0.610 nan 4.420 nan 0.000 0.301 145 P C -0.569 176.431 177.300 -0.500 0.000 1.309 145 P CA -0.730 62.031 63.100 -0.566 0.000 0.782 145 P CB 0.617 31.934 31.700 -0.639 0.000 1.282 146 A N 0.673 123.363 122.820 -0.217 0.000 2.445 146 A HA 0.262 4.580 4.320 -0.003 0.000 0.242 146 A C -1.423 176.002 177.584 -0.265 0.000 1.075 146 A CA -0.713 51.265 52.037 -0.098 0.000 0.777 146 A CB -1.180 17.876 19.000 0.093 0.000 1.013 146 A HN 0.397 nan 8.150 nan 0.000 0.493 147 P HA -0.272 nan 4.420 nan 0.000 0.218 147 P C 1.123 178.241 177.300 -0.303 0.000 1.150 147 P CA 1.970 64.896 63.100 -0.291 0.000 0.841 147 P CB -0.003 31.730 31.700 0.055 0.000 0.784 148 E N -1.280 118.776 120.200 -0.241 0.000 2.331 148 E HA -0.179 4.169 4.350 -0.003 0.000 0.199 148 E C 0.961 177.375 176.600 -0.311 0.000 1.008 148 E CA 0.926 57.139 56.400 -0.311 0.000 0.843 148 E CB -1.098 28.362 29.700 -0.400 0.000 0.761 148 E HN 0.268 nan 8.360 nan 0.000 0.507 149 F N 0.367 120.171 119.950 -0.243 0.000 2.797 149 F HA 0.257 4.782 4.527 -0.003 0.000 0.302 149 F C 0.384 176.158 175.800 -0.044 0.000 1.130 149 F CA -0.068 57.886 58.000 -0.076 0.000 1.387 149 F CB 0.095 38.983 39.000 -0.186 0.000 1.107 149 F HN -0.135 nan 8.300 nan 0.000 0.577 150 F N -0.086 119.819 119.950 -0.075 0.000 2.396 150 F HA 0.109 4.634 4.527 -0.003 0.000 0.343 150 F C 1.677 177.158 175.800 -0.532 0.000 1.104 150 F CA -0.595 57.275 58.000 -0.217 0.000 1.161 150 F CB 1.110 39.912 39.000 -0.330 0.000 1.146 150 F HN -0.251 nan 8.300 nan 0.000 0.522 151 T N 0.693 115.143 114.554 -0.174 0.000 2.867 151 T HA -0.124 4.224 4.350 -0.003 0.000 0.268 151 T C 0.301 174.836 174.700 -0.275 0.000 1.057 151 T CA 1.135 63.006 62.100 -0.382 0.000 1.136 151 T CB -0.131 68.791 68.868 0.089 0.000 0.874 151 T HN 0.525 nan 8.240 nan 0.000 0.466 152 E N -0.079 120.001 120.200 -0.201 0.000 2.343 152 E HA 0.510 4.859 4.350 -0.003 0.000 0.278 152 E C -2.026 174.447 176.600 -0.212 0.000 0.910 152 E CA -0.498 55.787 56.400 -0.192 0.000 0.757 152 E CB 2.373 31.944 29.700 -0.215 0.000 1.218 152 E HN -0.139 nan 8.360 nan 0.000 0.435 153 V N 4.074 123.891 119.914 -0.162 0.000 2.488 153 V HA 0.200 4.318 4.120 -0.003 0.000 0.293 153 V C -0.824 175.222 176.094 -0.081 0.000 1.027 153 V CA -0.667 61.527 62.300 -0.176 0.000 0.862 153 V CB 1.644 33.387 31.823 -0.133 0.000 1.008 153 V HN 0.900 nan 8.190 nan 0.000 0.428 154 D N 4.466 124.819 120.400 -0.079 0.000 2.689 154 D HA -0.190 4.449 4.640 -0.003 0.000 0.237 154 D C 1.345 177.622 176.300 -0.038 0.000 1.148 154 D CA 1.789 55.771 54.000 -0.031 0.000 0.656 154 D CB -0.856 39.955 40.800 0.018 0.000 1.050 154 D HN 1.446 nan 8.370 nan 0.000 0.426 155 G N -1.893 106.868 108.800 -0.065 0.000 2.168 155 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.263 155 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.263 155 G C 0.372 175.247 174.900 -0.042 0.000 0.977 155 G CA 0.360 45.425 45.100 -0.059 0.000 0.659 155 G HN 0.639 nan 8.290 nan 0.000 0.533 156 V N 1.747 121.644 119.914 -0.028 0.000 2.334 156 V HA 0.432 4.550 4.120 -0.003 0.000 0.281 156 V C 1.024 177.114 176.094 -0.007 0.000 1.016 156 V CA -0.950 61.357 62.300 0.013 0.000 0.832 156 V CB 1.445 33.314 31.823 0.076 0.000 0.999 156 V HN 0.464 nan 8.190 nan 0.000 0.439 157 R N 3.679 124.175 120.500 -0.007 0.000 2.623 157 R HA 0.230 4.569 4.340 -0.003 0.000 0.271 157 R C 0.217 176.506 176.300 -0.017 0.000 1.043 157 R CA 0.162 56.246 56.100 -0.027 0.000 1.083 157 R CB 0.535 30.834 30.300 -0.002 0.000 0.974 157 R HN 0.752 nan 8.270 nan 0.000 0.436 158 L N 2.666 123.841 121.223 -0.080 0.000 2.717 158 L HA 0.210 4.548 4.340 -0.003 0.000 0.239 158 L C 0.409 177.335 176.870 0.093 0.000 1.086 158 L CA -0.089 54.689 54.840 -0.104 0.000 0.897 158 L CB 0.187 42.107 42.059 -0.231 0.000 1.214 158 L HN 0.653 nan 8.230 nan 0.000 0.508 159 H N 0.217 119.288 119.070 0.002 0.000 2.467 159 H HA 0.286 4.841 4.556 -0.003 0.000 0.331 159 H C 0.360 175.737 175.328 0.082 0.000 1.120 159 H CA -0.926 55.150 56.048 0.046 0.000 1.270 159 H CB 1.604 31.419 29.762 0.088 0.000 1.466 159 H HN -0.011 nan 8.280 nan 0.000 0.504 160 R N 1.857 122.485 120.500 0.213 0.000 2.189 160 R HA -0.119 4.220 4.340 -0.003 0.000 0.223 160 R C -0.026 176.393 176.300 0.199 0.000 1.092 160 R CA 0.860 57.063 56.100 0.172 0.000 0.989 160 R CB -0.067 30.311 30.300 0.129 0.000 0.876 160 R HN 0.500 nan 8.270 nan 0.000 0.457 161 Y N 0.543 120.901 120.300 0.097 0.000 2.328 161 Y HA 0.509 5.057 4.550 -0.002 0.000 0.333 161 Y C -1.235 174.760 175.900 0.157 0.000 0.958 161 Y CA -1.371 56.782 58.100 0.087 0.000 1.167 161 Y CB 1.524 40.011 38.460 0.045 0.000 1.151 161 Y HN 0.052 nan 8.280 nan 0.000 0.470 162 A N 7.729 130.305 122.820 -0.408 0.000 2.679 162 A HA 0.564 4.882 4.320 -0.003 0.000 0.288 162 A C -2.962 174.465 177.584 -0.261 0.000 1.160 162 A CA -1.389 50.484 52.037 -0.273 0.000 0.763 162 A CB 0.182 19.165 19.000 -0.030 0.000 1.270 162 A HN 0.612 nan 8.150 nan 0.000 0.417 163 P HA 0.362 nan 4.420 nan 0.000 0.269 163 P C 0.447 177.784 177.300 0.062 0.000 1.217 163 P CA -0.003 63.010 63.100 -0.145 0.000 0.783 163 P CB 0.625 32.236 31.700 -0.148 0.000 0.898 164 A N 1.402 124.248 122.820 0.043 0.000 2.540 164 A HA 0.108 4.427 4.320 -0.003 0.000 0.239 164 A C 0.354 178.033 177.584 0.158 0.000 1.061 164 A CA -0.106 51.966 52.037 0.058 0.000 0.758 164 A CB -0.384 18.631 19.000 0.025 0.000 0.991 164 A HN 0.720 nan 8.150 nan 0.000 0.502 165 C N 4.173 123.530 119.300 0.094 0.000 2.325 165 C HA 0.452 4.910 4.460 -0.003 0.000 0.347 165 C C 0.686 175.717 174.990 0.068 0.000 1.263 165 C CA -0.818 58.267 59.018 0.112 0.000 1.806 165 C CB -1.077 26.519 27.740 -0.240 0.000 2.405 165 C HN 0.881 nan 8.230 nan 0.000 0.537 166 K N 5.231 125.698 120.400 0.112 0.000 2.180 166 K HA 0.306 4.624 4.320 -0.003 0.000 0.251 166 K C -2.256 174.369 176.600 0.042 0.000 1.014 166 K CA -0.853 55.471 56.287 0.061 0.000 0.913 166 K CB 0.219 32.756 32.500 0.061 0.000 1.008 166 K HN 0.499 nan 8.250 nan 0.000 0.490 167 P HA -0.078 nan 4.420 nan 0.000 0.261 167 P C -0.841 176.474 177.300 0.026 0.000 1.173 167 P CA 0.406 63.516 63.100 0.017 0.000 0.760 167 P CB 0.305 32.014 31.700 0.015 0.000 0.783 168 L N 4.173 125.407 121.223 0.017 0.000 2.385 168 L HA 0.145 4.484 4.340 -0.003 0.000 0.281 168 L C 0.457 177.346 176.870 0.032 0.000 1.106 168 L CA -0.272 54.584 54.840 0.026 0.000 0.856 168 L CB -0.251 41.815 42.059 0.012 0.000 1.186 168 L HN 0.218 nan 8.230 nan 0.000 0.453 169 L N 5.410 126.660 121.223 0.045 0.000 2.369 169 L HA 0.240 4.578 4.340 -0.003 0.000 0.279 169 L C 1.169 178.074 176.870 0.058 0.000 1.108 169 L CA 0.015 54.883 54.840 0.048 0.000 0.852 169 L CB 0.377 42.469 42.059 0.054 0.000 1.169 169 L HN 0.658 nan 8.230 nan 0.000 0.452 170 R N 1.518 122.048 120.500 0.050 0.000 2.437 170 R HA 0.211 4.549 4.340 -0.003 0.000 0.257 170 R C -0.272 176.063 176.300 0.059 0.000 0.927 170 R CA -0.095 56.040 56.100 0.058 0.000 1.078 170 R CB 0.938 31.263 30.300 0.041 0.000 1.161 170 R HN 0.617 nan 8.270 nan 0.000 0.529 171 E N 1.001 121.232 120.200 0.052 0.000 2.359 171 E HA 0.065 4.413 4.350 -0.003 0.000 0.266 171 E C -0.324 176.304 176.600 0.047 0.000 0.920 171 E CA -0.612 55.816 56.400 0.045 0.000 0.788 171 E CB 1.110 30.829 29.700 0.032 0.000 1.279 171 E HN 0.151 nan 8.360 nan 0.000 0.438 172 E N -0.745 119.479 120.200 0.039 0.000 1.975 172 E HA -0.214 4.134 4.350 -0.003 0.000 0.192 172 E C 0.014 176.637 176.600 0.038 0.000 1.338 172 E CA 0.287 56.707 56.400 0.032 0.000 0.680 172 E CB -1.864 27.849 29.700 0.022 0.000 1.049 172 E HN 0.239 nan 8.360 nan 0.000 0.315 173 V N -2.760 117.187 119.914 0.056 0.000 3.102 173 V HA 0.860 4.978 4.120 -0.003 0.000 0.312 173 V C 0.081 176.223 176.094 0.081 0.000 1.135 173 V CA -0.327 62.013 62.300 0.066 0.000 1.022 173 V CB 2.128 34.000 31.823 0.083 0.000 1.056 173 V HN 0.423 nan 8.190 nan 0.000 0.436 174 T N -0.096 114.504 114.554 0.077 0.000 2.901 174 T HA 0.893 5.241 4.350 -0.003 0.000 0.293 174 T C -0.835 173.949 174.700 0.141 0.000 1.084 174 T CA -0.545 61.582 62.100 0.045 0.000 1.008 174 T CB 2.028 70.873 68.868 -0.038 0.000 1.170 174 T HN 1.661 nan 8.240 nan 0.000 0.509 175 F N -0.272 119.743 119.950 0.109 0.000 2.640 175 F HA 0.885 5.410 4.527 -0.004 0.000 0.324 175 F C -1.747 174.134 175.800 0.134 0.000 1.077 175 F CA -1.794 56.257 58.000 0.084 0.000 0.965 175 F CB 1.112 40.143 39.000 0.052 0.000 1.351 175 F HN 0.571 nan 8.300 nan 0.000 0.487 176 L N 1.657 123.096 121.223 0.360 0.000 2.333 176 L HA 0.818 5.157 4.340 -0.003 0.000 0.269 176 L C -1.130 175.903 176.870 0.272 0.000 1.010 176 L CA -1.368 53.627 54.840 0.258 0.000 0.818 176 L CB 2.202 44.343 42.059 0.138 0.000 1.306 176 L HN 0.584 nan 8.230 nan 0.000 0.430 177 V N 1.692 121.749 119.914 0.238 0.000 2.501 177 V HA 0.579 4.698 4.120 -0.003 0.000 0.277 177 V C 0.549 176.731 176.094 0.146 0.000 1.004 177 V CA 0.107 62.496 62.300 0.150 0.000 0.862 177 V CB 0.482 32.346 31.823 0.070 0.000 1.035 177 V HN 1.112 nan 8.190 nan 0.000 0.448 178 G N 4.103 112.956 108.800 0.089 0.000 2.557 178 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.292 178 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.292 178 G C 0.406 175.349 174.900 0.071 0.000 1.162 178 G CA 0.538 45.680 45.100 0.070 0.000 0.964 178 G HN 0.697 nan 8.290 nan 0.000 0.541 179 L N 1.818 123.083 121.223 0.071 0.000 2.766 179 L HA 0.335 4.673 4.340 -0.003 0.000 0.242 179 L C 0.341 177.238 176.870 0.045 0.000 1.136 179 L CA -0.258 54.611 54.840 0.048 0.000 0.933 179 L CB -0.024 42.051 42.059 0.027 0.000 1.241 179 L HN 0.272 nan 8.230 nan 0.000 0.522 180 N N 1.372 120.131 118.700 0.098 0.000 2.456 180 N HA 0.260 4.998 4.740 -0.003 0.000 0.288 180 N C -0.477 175.058 175.510 0.041 0.000 1.059 180 N CA -0.178 52.894 53.050 0.036 0.000 0.946 180 N CB 1.632 40.162 38.487 0.072 0.000 1.150 180 N HN 0.168 nan 8.380 nan 0.000 0.479 181 Q N 1.361 121.056 119.800 -0.174 0.000 2.235 181 Q HA 0.366 4.704 4.340 -0.003 0.000 0.250 181 Q C -1.136 174.587 176.000 -0.462 0.000 0.909 181 Q CA -0.242 55.459 55.803 -0.169 0.000 0.910 181 Q CB 1.049 29.699 28.738 -0.145 0.000 1.223 181 Q HN 0.483 nan 8.270 nan 0.000 0.432 182 Y N 0.674 120.680 120.300 -0.490 0.000 2.457 182 Y HA 0.273 4.821 4.550 -0.003 0.000 0.343 182 Y C -0.509 175.041 175.900 -0.583 0.000 0.994 182 Y CA -1.010 56.712 58.100 -0.630 0.000 1.031 182 Y CB 1.183 38.996 38.460 -1.077 0.000 1.246 182 Y HN 0.506 nan 8.280 nan 0.000 0.449 183 L N 3.432 124.565 121.223 -0.149 0.000 2.416 183 L HA 0.363 4.702 4.340 -0.003 0.000 0.272 183 L C 0.027 176.948 176.870 0.085 0.000 1.161 183 L CA -0.108 54.711 54.840 -0.035 0.000 0.845 183 L CB 0.679 42.740 42.059 0.004 0.000 1.119 183 L HN 0.576 nan 8.230 nan 0.000 0.464 184 V N 7.109 127.126 119.914 0.172 0.000 2.584 184 V HA 0.340 4.459 4.120 -0.003 0.000 0.303 184 V C 1.171 177.425 176.094 0.266 0.000 1.035 184 V CA 1.528 64.019 62.300 0.319 0.000 1.172 184 V CB -0.103 31.856 31.823 0.228 0.000 0.896 184 V HN 1.171 nan 8.190 nan 0.000 0.486 185 G N 3.891 112.902 108.800 0.351 0.000 2.336 185 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.194 185 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.194 185 G C 0.386 175.515 174.900 0.382 0.000 0.999 185 G CA 0.098 45.362 45.100 0.273 0.000 0.669 185 G HN 1.034 nan 8.290 nan 0.000 0.482 186 S N 1.547 117.507 115.700 0.434 0.000 2.579 186 S HA 0.472 4.941 4.470 -0.003 0.000 0.275 186 S C 0.585 175.444 174.600 0.430 0.000 1.345 186 S CA 0.291 58.748 58.200 0.429 0.000 1.031 186 S CB 1.124 64.562 63.200 0.396 0.000 0.892 186 S HN 0.836 nan 8.310 nan 0.000 0.529 187 Q N 1.721 121.642 119.800 0.203 0.000 2.312 187 Q HA 0.455 4.794 4.340 -0.003 0.000 0.236 187 Q C -0.811 175.165 176.000 -0.040 0.000 0.965 187 Q CA -0.742 54.915 55.803 -0.243 0.000 0.894 187 Q CB 0.302 28.542 28.738 -0.829 0.000 1.225 187 Q HN 0.531 nan 8.270 nan 0.000 0.478 188 L N 2.856 124.045 121.223 -0.057 0.000 2.540 188 L HA -0.020 4.318 4.340 -0.003 0.000 0.276 188 L C -1.570 175.292 176.870 -0.013 0.000 1.212 188 L CA -1.100 53.736 54.840 -0.007 0.000 0.893 188 L CB 0.183 42.268 42.059 0.044 0.000 1.138 188 L HN 0.655 nan 8.230 nan 0.000 0.491 189 P HA -0.164 nan 4.420 nan 0.000 0.217 189 P C 0.899 178.228 177.300 0.049 0.000 1.151 189 P CA 1.309 64.421 63.100 0.020 0.000 0.849 189 P CB 0.114 31.815 31.700 0.002 0.000 0.787 190 c N -0.218 118.407 118.600 0.041 0.000 2.454 190 c HA 0.187 4.756 4.570 -0.003 0.000 0.321 190 c C 0.878 175.001 174.090 0.055 0.000 1.299 190 c CA -0.105 56.252 56.329 0.047 0.000 1.683 190 c CB -2.234 40.301 42.510 0.041 0.000 1.772 190 c HN 0.250 nan 8.230 nan 0.000 0.596 191 E N 1.737 121.974 120.200 0.062 0.000 2.227 191 E HA 0.314 4.662 4.350 -0.003 0.000 0.268 191 E C -2.365 174.286 176.600 0.086 0.000 0.907 191 E CA -1.648 54.811 56.400 0.099 0.000 0.786 191 E CB 1.461 31.240 29.700 0.132 0.000 1.191 191 E HN 0.136 nan 8.360 nan 0.000 0.411 192 P HA 0.007 nan 4.420 nan 0.000 0.271 192 P C -0.830 176.455 177.300 -0.025 0.000 1.226 192 P CA 0.081 63.228 63.100 0.079 0.000 0.765 192 P CB 0.600 32.377 31.700 0.128 0.000 0.835 193 E N 5.050 125.202 120.200 -0.079 0.000 2.217 193 E HA 0.193 4.541 4.350 -0.003 0.000 0.279 193 E C -1.844 174.620 176.600 -0.227 0.000 1.068 193 E CA -1.886 54.406 56.400 -0.180 0.000 0.882 193 E CB 0.204 29.859 29.700 -0.076 0.000 1.039 193 E HN 0.335 nan 8.360 nan 0.000 0.418 194 P HA 0.108 nan 4.420 nan 0.000 0.274 194 P C -0.731 176.481 177.300 -0.147 0.000 1.256 194 P CA -0.382 62.532 63.100 -0.311 0.000 0.795 194 P CB 0.591 31.972 31.700 -0.531 0.000 1.038 195 D N -0.629 119.729 120.400 -0.071 0.000 2.329 195 D HA 0.147 4.785 4.640 -0.003 0.000 0.246 195 D C 0.112 176.393 176.300 -0.031 0.000 1.111 195 D CA -0.187 53.791 54.000 -0.036 0.000 0.941 195 D CB 0.871 41.664 40.800 -0.012 0.000 1.169 195 D HN -0.045 nan 8.370 nan 0.000 0.441 196 V N 0.831 120.734 119.914 -0.018 0.000 3.237 196 V HA 0.249 4.367 4.120 -0.003 0.000 0.305 196 V C 1.169 177.261 176.094 -0.004 0.000 1.096 196 V CA 0.458 62.751 62.300 -0.011 0.000 1.130 196 V CB 0.844 32.663 31.823 -0.006 0.000 1.048 196 V HN 0.885 nan 8.190 nan 0.000 0.484 197 A N 1.686 124.506 122.820 -0.001 0.000 2.847 197 A HA -0.098 4.221 4.320 -0.003 0.000 0.263 197 A C 0.014 177.605 177.584 0.013 0.000 1.391 197 A CA 1.122 53.162 52.037 0.005 0.000 0.866 197 A CB -1.859 17.143 19.000 0.004 0.000 1.057 197 A HN 1.055 nan 8.150 nan 0.000 0.673 198 V N 0.000 119.924 119.914 0.017 0.000 2.409 198 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 198 V CA 0.000 62.323 62.300 0.038 0.000 1.235 198 V CB 0.000 31.843 31.823 0.034 0.000 1.184 198 V HN 0.000 nan 8.190 nan 0.000 0.556