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 2o6e_1_B DATA FIRST_RESID 29 DATA SEQUENCE DEFPIGEDRD VGPLHVGGVY FQPVEMHPAP GAQPSKEEAD CHIEADIHAN DATA SEQUENCE EAGKDLGYGV GDFVPYLRVV AFLQKHGSEK VQKVMFAPMN AGDGPHYGAN DATA SEQUENCE VKFEEGLGTY KVRFEIAAPS HDEYSLHIDE QTGVSGRFWS EPLVAEWDDF DATA SEQUENCE EWKGPQW 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 29 D HA 0.000 nan 4.640 nan 0.000 0.175 29 D C 0.000 175.984 176.300 -0.527 0.000 2.045 29 D CA 0.000 53.782 54.000 -0.364 0.000 0.868 29 D CB 0.000 40.626 40.800 -0.289 0.000 0.688 30 E N 1.469 121.325 120.200 -0.574 0.000 2.202 30 E HA 0.622 4.973 4.350 0.002 0.000 0.272 30 E C -0.578 175.654 176.600 -0.613 0.000 0.951 30 E CA -0.745 55.422 56.400 -0.388 0.000 0.813 30 E CB 1.795 31.366 29.700 -0.215 0.000 1.151 30 E HN 0.173 nan 8.360 nan 0.000 0.398 31 F N 2.232 122.147 119.950 -0.058 0.000 2.520 31 F HA 0.351 4.879 4.527 0.002 0.000 0.322 31 F C -2.132 173.689 175.800 0.035 0.000 1.103 31 F CA -2.490 55.448 58.000 -0.102 0.000 0.926 31 F CB 1.600 40.368 39.000 -0.386 0.000 1.154 31 F HN 0.210 nan 8.300 nan 0.000 0.453 32 P HA 0.292 nan 4.420 nan 0.000 0.282 32 P C 0.569 178.020 177.300 0.253 0.000 1.249 32 P CA -0.166 63.045 63.100 0.185 0.000 0.806 32 P CB 1.641 33.409 31.700 0.114 0.000 0.984 33 I N 0.352 120.899 120.570 -0.039 0.000 2.617 33 I HA 0.106 4.277 4.170 0.002 0.000 0.256 33 I C 1.372 177.234 176.117 -0.426 0.000 1.167 33 I CA 1.242 62.372 61.300 -0.284 0.000 1.469 33 I CB -0.220 37.223 38.000 -0.927 0.000 1.098 33 I HN 0.588 nan 8.210 nan 0.000 0.436 34 G N -0.015 108.470 108.800 -0.524 0.000 2.325 34 G HA2 0.135 4.096 3.960 0.002 0.000 0.295 34 G HA3 0.135 4.096 3.960 0.002 0.000 0.295 34 G C -1.515 173.407 174.900 0.037 0.000 1.274 34 G CA -0.712 44.258 45.100 -0.216 0.000 0.857 34 G HN -0.043 nan 8.290 nan 0.000 0.499 35 E N 0.252 120.639 120.200 0.312 0.000 2.383 35 E HA 0.394 4.745 4.350 0.002 0.000 0.264 35 E C -0.323 176.504 176.600 0.379 0.000 1.050 35 E CA -0.254 56.312 56.400 0.277 0.000 0.896 35 E CB 0.519 30.348 29.700 0.214 0.000 0.982 35 E HN 0.318 nan 8.360 nan 0.000 0.424 36 D N 2.559 123.095 120.400 0.227 0.000 2.443 36 D HA 0.054 4.695 4.640 0.002 0.000 0.239 36 D C -0.231 176.090 176.300 0.034 0.000 1.136 36 D CA 0.508 54.580 54.000 0.119 0.000 0.879 36 D CB 0.514 41.300 40.800 -0.022 0.000 1.195 36 D HN 0.172 nan 8.370 nan 0.000 0.443 37 R N 1.735 122.196 120.500 -0.064 0.000 2.589 37 R HA 0.374 4.715 4.340 0.002 0.000 0.293 37 R C -0.586 175.623 176.300 -0.152 0.000 0.963 37 R CA -0.620 55.407 56.100 -0.121 0.000 0.905 37 R CB 1.446 31.615 30.300 -0.219 0.000 1.144 37 R HN 0.392 nan 8.270 nan 0.000 0.459 38 D N 2.560 122.918 120.400 -0.070 0.000 2.349 38 D HA 0.271 4.912 4.640 0.002 0.000 0.232 38 D C -0.535 175.721 176.300 -0.074 0.000 1.071 38 D CA -0.235 53.755 54.000 -0.016 0.000 0.832 38 D CB 1.941 42.784 40.800 0.071 0.000 1.086 38 D HN 0.238 nan 8.370 nan 0.000 0.504 39 V N 0.345 120.191 119.914 -0.112 0.000 2.447 39 V HA 0.754 4.875 4.120 0.002 0.000 0.292 39 V C 0.785 176.755 176.094 -0.207 0.000 1.021 39 V CA -0.207 61.993 62.300 -0.166 0.000 0.850 39 V CB 0.984 32.676 31.823 -0.217 0.000 1.005 39 V HN 0.751 nan 8.190 nan 0.000 0.426 40 G N 6.101 114.802 108.800 -0.165 0.000 2.611 40 G HA2 -0.223 3.738 3.960 0.002 0.000 0.301 40 G HA3 -0.223 3.738 3.960 0.002 0.000 0.301 40 G C -1.103 173.729 174.900 -0.112 0.000 1.233 40 G CA 0.444 45.447 45.100 -0.161 0.000 0.993 40 G HN 0.833 nan 8.290 nan 0.000 0.553 41 P HA 0.275 nan 4.420 nan 0.000 0.253 41 P C 0.301 177.575 177.300 -0.043 0.000 1.260 41 P CA 0.486 63.571 63.100 -0.025 0.000 0.800 41 P CB -0.100 31.645 31.700 0.075 0.000 1.162 42 L N -0.109 121.047 121.223 -0.112 0.000 2.346 42 L HA 0.472 4.813 4.340 0.002 0.000 0.274 42 L C 0.038 176.927 176.870 0.032 0.000 1.007 42 L CA -1.130 53.673 54.840 -0.061 0.000 0.818 42 L CB 1.503 43.466 42.059 -0.160 0.000 1.284 42 L HN -0.106 nan 8.230 nan 0.000 0.424 43 H N 1.886 120.976 119.070 0.033 0.000 2.541 43 H HA 0.576 5.133 4.556 0.002 0.000 0.316 43 H C -1.343 174.063 175.328 0.130 0.000 1.043 43 H CA -0.397 55.704 56.048 0.088 0.000 1.232 43 H CB 1.261 31.103 29.762 0.134 0.000 1.406 43 H HN 0.243 nan 8.280 nan 0.000 0.469 44 V N 5.216 125.024 119.914 -0.176 0.000 2.409 44 V HA 0.565 4.686 4.120 0.002 0.000 0.291 44 V C 0.652 176.796 176.094 0.085 0.000 1.020 44 V CA -0.350 61.970 62.300 0.033 0.000 0.848 44 V CB 1.587 33.466 31.823 0.094 0.000 0.990 44 V HN 0.975 nan 8.190 nan 0.000 0.430 45 G N 2.392 111.323 108.800 0.218 0.000 2.420 45 G HA2 0.702 4.663 3.960 0.002 0.000 0.331 45 G HA3 0.702 4.663 3.960 0.002 0.000 0.331 45 G C -0.345 174.735 174.900 0.300 0.000 1.168 45 G CA -0.617 44.627 45.100 0.239 0.000 0.936 45 G HN 1.040 nan 8.290 nan 0.000 0.479 46 G N -0.517 108.337 108.800 0.089 0.000 2.683 46 G HA2 0.706 4.667 3.960 0.002 0.000 0.299 46 G HA3 0.706 4.667 3.960 0.002 0.000 0.299 46 G C -0.655 174.213 174.900 -0.054 0.000 1.432 46 G CA -0.199 44.886 45.100 -0.026 0.000 0.978 46 G HN 1.500 nan 8.290 nan 0.000 0.513 47 V N 0.690 120.678 119.914 0.124 0.000 3.102 47 V HA 0.960 5.081 4.120 0.002 0.000 0.312 47 V C -1.090 175.159 176.094 0.258 0.000 1.135 47 V CA -1.467 60.949 62.300 0.195 0.000 1.022 47 V CB 1.508 33.463 31.823 0.220 0.000 1.056 47 V HN 1.214 nan 8.190 nan 0.000 0.436 48 Y N 1.808 122.235 120.300 0.212 0.000 2.562 48 Y HA 0.948 5.499 4.550 0.002 0.000 0.345 48 Y C -1.162 174.947 175.900 0.348 0.000 1.045 48 Y CA -1.624 56.534 58.100 0.097 0.000 1.028 48 Y CB 1.848 40.428 38.460 0.199 0.000 1.297 48 Y HN 1.054 nan 8.280 nan 0.000 0.463 49 F N -0.434 119.560 119.950 0.074 0.000 3.306 49 F HA 0.412 4.940 4.527 0.002 0.000 0.326 49 F C -1.011 174.237 175.800 -0.921 0.000 1.169 49 F CA -1.535 56.255 58.000 -0.350 0.000 0.883 49 F CB 0.556 39.422 39.000 -0.224 0.000 1.505 49 F HN 0.716 nan 8.300 nan 0.000 0.504 50 Q N 1.519 120.593 119.800 -1.209 0.000 2.428 50 Q HA 0.282 4.623 4.340 0.002 0.000 0.276 50 Q C -2.802 172.992 176.000 -0.343 0.000 1.059 50 Q CA -1.166 53.947 55.803 -1.150 0.000 0.923 50 Q CB 0.262 28.408 28.738 -0.986 0.000 1.283 50 Q HN 0.347 nan 8.270 nan 0.000 0.447 51 P HA 0.004 nan 4.420 nan 0.000 0.267 51 P C -0.546 176.704 177.300 -0.082 0.000 1.200 51 P CA -0.085 62.982 63.100 -0.054 0.000 0.772 51 P CB 0.747 32.466 31.700 0.031 0.000 0.855 52 V N -0.941 118.888 119.914 -0.143 0.000 3.046 52 V HA 0.591 4.712 4.120 0.002 0.000 0.316 52 V C -0.386 175.639 176.094 -0.116 0.000 1.104 52 V CA -1.112 61.091 62.300 -0.162 0.000 1.006 52 V CB 1.925 33.567 31.823 -0.302 0.000 1.058 52 V HN 0.468 nan 8.190 nan 0.000 0.440 53 E N 1.683 121.834 120.200 -0.082 0.000 2.175 53 E HA 0.634 4.985 4.350 0.002 0.000 0.278 53 E C -1.039 175.531 176.600 -0.050 0.000 0.969 53 E CA -0.707 55.665 56.400 -0.047 0.000 0.796 53 E CB 1.519 31.205 29.700 -0.022 0.000 1.104 53 E HN 0.775 nan 8.360 nan 0.000 0.395 54 M N 3.023 122.603 119.600 -0.033 0.000 2.465 54 M HA 0.301 4.782 4.480 0.002 0.000 0.316 54 M C -1.089 175.229 176.300 0.031 0.000 1.121 54 M CA -0.823 54.464 55.300 -0.023 0.000 0.934 54 M CB 2.095 34.664 32.600 -0.053 0.000 1.692 54 M HN 0.547 nan 8.290 nan 0.000 0.444 55 H N 2.333 121.370 119.070 -0.054 0.000 2.609 55 H HA 0.611 5.168 4.556 0.002 0.000 0.344 55 H C -2.518 172.782 175.328 -0.046 0.000 1.040 55 H CA -1.465 54.556 56.048 -0.045 0.000 1.216 55 H CB 1.237 30.976 29.762 -0.038 0.000 1.529 55 H HN 0.420 nan 8.280 nan 0.000 0.519 56 P HA 0.322 nan 4.420 nan 0.000 0.274 56 P C -0.965 176.199 177.300 -0.227 0.000 1.246 56 P CA -0.752 61.977 63.100 -0.618 0.000 0.795 56 P CB 0.691 32.118 31.700 -0.456 0.000 1.006 57 A N 2.333 125.074 122.820 -0.133 0.000 2.451 57 A HA 0.440 4.761 4.320 0.002 0.000 0.266 57 A C -1.951 175.582 177.584 -0.085 0.000 1.119 57 A CA -0.814 51.177 52.037 -0.077 0.000 0.786 57 A CB -1.128 17.846 19.000 -0.043 0.000 1.061 57 A HN 0.411 nan 8.150 nan 0.000 0.503 58 P HA 0.427 nan 4.420 nan 0.000 0.276 58 P C 1.234 178.492 177.300 -0.070 0.000 1.244 58 P CA 0.638 63.690 63.100 -0.080 0.000 0.801 58 P CB 0.759 32.410 31.700 -0.083 0.000 1.006 59 G N 1.818 110.582 108.800 -0.061 0.000 2.674 59 G HA2 -0.290 3.671 3.960 0.002 0.000 0.375 59 G HA3 -0.290 3.671 3.960 0.002 0.000 0.375 59 G C 0.688 175.558 174.900 -0.050 0.000 1.175 59 G CA 0.981 46.050 45.100 -0.051 0.000 0.925 59 G HN 0.842 nan 8.290 nan 0.000 0.606 60 A N -0.363 122.425 122.820 -0.054 0.000 2.637 60 A HA 0.564 4.886 4.320 0.002 0.000 0.293 60 A C 0.768 178.314 177.584 -0.063 0.000 1.216 60 A CA 0.416 52.422 52.037 -0.050 0.000 0.956 60 A CB 0.144 19.118 19.000 -0.043 0.000 1.174 60 A HN 0.596 nan 8.150 nan 0.000 0.525 61 Q N 1.787 121.541 119.800 -0.076 0.000 2.373 61 Q HA 0.273 4.614 4.340 0.002 0.000 0.255 61 Q C -2.129 173.828 176.000 -0.072 0.000 0.980 61 Q CA -1.676 54.070 55.803 -0.095 0.000 0.882 61 Q CB 0.604 29.274 28.738 -0.114 0.000 1.249 61 Q HN 0.346 nan 8.270 nan 0.000 0.438 62 P HA -0.047 nan 4.420 nan 0.000 0.272 62 P C -0.481 176.797 177.300 -0.037 0.000 1.223 62 P CA -0.143 62.927 63.100 -0.049 0.000 0.784 62 P CB 0.741 32.410 31.700 -0.052 0.000 0.923 63 S N 0.991 116.680 115.700 -0.018 0.000 2.596 63 S HA 0.045 4.516 4.470 0.002 0.000 0.260 63 S C 1.382 175.982 174.600 -0.000 0.000 1.336 63 S CA -0.370 57.824 58.200 -0.009 0.000 0.993 63 S CB 0.576 63.777 63.200 0.002 0.000 0.923 63 S HN 0.565 nan 8.310 nan 0.000 0.567 64 K N 0.408 120.809 120.400 0.002 0.000 2.113 64 K HA -0.180 4.141 4.320 0.002 0.000 0.208 64 K C 1.691 178.315 176.600 0.041 0.000 1.047 64 K CA 1.708 58.002 56.287 0.012 0.000 0.928 64 K CB -0.191 32.311 32.500 0.004 0.000 0.716 64 K HN 0.654 nan 8.250 nan 0.000 0.446 65 E N 0.648 120.871 120.200 0.038 0.000 2.107 65 E HA -0.148 4.203 4.350 0.002 0.000 0.191 65 E C 1.810 178.447 176.600 0.062 0.000 0.982 65 E CA 1.199 57.632 56.400 0.054 0.000 0.809 65 E CB 0.022 29.747 29.700 0.043 0.000 0.756 65 E HN 0.491 nan 8.360 nan 0.000 0.459 66 E N 0.825 121.051 120.200 0.043 0.000 2.216 66 E HA 0.082 4.433 4.350 0.002 0.000 0.192 66 E C 0.714 177.343 176.600 0.048 0.000 0.988 66 E CA 0.245 56.670 56.400 0.042 0.000 0.834 66 E CB 0.179 29.891 29.700 0.020 0.000 0.772 66 E HN 0.063 nan 8.360 nan 0.000 0.479 67 A N 1.190 124.035 122.820 0.041 0.000 2.366 67 A HA 0.030 4.351 4.320 0.002 0.000 0.249 67 A C 0.448 178.102 177.584 0.117 0.000 1.084 67 A CA -0.291 51.764 52.037 0.031 0.000 0.794 67 A CB 0.440 19.435 19.000 -0.009 0.000 1.034 67 A HN -0.058 nan 8.150 nan 0.000 0.491 68 D N -1.004 119.457 120.400 0.102 0.000 2.201 68 D HA 0.099 4.740 4.640 0.002 0.000 0.209 68 D C 0.736 177.283 176.300 0.413 0.000 0.961 68 D CA 1.914 56.085 54.000 0.285 0.000 0.861 68 D CB 0.042 40.957 40.800 0.192 0.000 0.997 68 D HN 0.815 nan 8.370 nan 0.000 0.486 69 C N -2.000 117.389 119.300 0.147 0.000 3.284 69 C HA 0.639 5.100 4.460 0.002 0.000 0.348 69 C C -0.811 174.127 174.990 -0.087 0.000 1.448 69 C CA -1.033 58.080 59.018 0.159 0.000 1.223 69 C CB 1.345 29.304 27.740 0.366 0.000 1.588 69 C HN 0.238 nan 8.230 nan 0.000 0.451 70 H N 0.034 118.899 119.070 -0.342 0.000 2.481 70 H HA 0.821 5.378 4.556 0.002 0.000 0.333 70 H C -0.857 174.134 175.328 -0.562 0.000 1.066 70 H CA -0.489 55.250 56.048 -0.516 0.000 1.209 70 H CB 0.811 30.154 29.762 -0.697 0.000 1.445 70 H HN 0.710 nan 8.280 nan 0.000 0.488 71 I N 4.496 124.583 120.570 -0.805 0.000 2.441 71 I HA 0.298 4.469 4.170 0.002 0.000 0.295 71 I C -0.388 175.412 176.117 -0.528 0.000 0.994 71 I CA -0.558 60.471 61.300 -0.453 0.000 1.144 71 I CB 1.755 39.661 38.000 -0.156 0.000 1.314 71 I HN 0.581 nan 8.210 nan 0.000 0.445 72 E N 4.323 124.463 120.200 -0.100 0.000 2.266 72 E HA 0.690 5.041 4.350 0.002 0.000 0.268 72 E C -1.149 175.653 176.600 0.337 0.000 0.879 72 E CA -0.959 55.502 56.400 0.102 0.000 0.762 72 E CB 2.555 32.273 29.700 0.030 0.000 1.199 72 E HN 0.643 nan 8.360 nan 0.000 0.422 73 A N 2.979 126.037 122.820 0.395 0.000 2.273 73 A HA 0.338 4.659 4.320 0.002 0.000 0.315 73 A C -0.921 176.893 177.584 0.382 0.000 1.256 73 A CA -0.802 51.446 52.037 0.352 0.000 0.851 73 A CB 0.512 19.492 19.000 -0.033 0.000 1.172 73 A HN 0.524 nan 8.150 nan 0.000 0.508 74 D N 2.975 123.576 120.400 0.336 0.000 2.317 74 D HA 0.394 5.035 4.640 0.002 0.000 0.234 74 D C -0.554 175.868 176.300 0.203 0.000 1.112 74 D CA 0.438 54.607 54.000 0.282 0.000 0.840 74 D CB 1.401 42.396 40.800 0.325 0.000 1.078 74 D HN 0.429 nan 8.370 nan 0.000 0.486 75 I N 3.460 124.074 120.570 0.073 0.000 2.411 75 I HA 0.181 4.352 4.170 0.002 0.000 0.284 75 I C -0.202 175.763 176.117 -0.253 0.000 1.012 75 I CA -0.610 60.697 61.300 0.012 0.000 1.119 75 I CB 1.216 39.271 38.000 0.091 0.000 1.261 75 I HN 0.198 nan 8.210 nan 0.000 0.448 76 H N 3.978 123.171 119.070 0.205 0.000 2.747 76 H HA 0.558 5.115 4.556 0.002 0.000 0.371 76 H C -0.219 175.149 175.328 0.067 0.000 1.161 76 H CA -0.836 55.299 56.048 0.146 0.000 1.167 76 H CB 2.266 32.144 29.762 0.193 0.000 1.732 76 H HN 0.647 nan 8.280 nan 0.000 0.544 77 A N 2.550 125.432 122.820 0.104 0.000 2.462 77 A HA 0.128 4.449 4.320 0.002 0.000 0.243 77 A C 0.671 178.325 177.584 0.116 0.000 1.076 77 A CA -0.346 51.721 52.037 0.050 0.000 0.773 77 A CB -0.269 18.764 19.000 0.056 0.000 1.010 77 A HN 0.816 nan 8.150 nan 0.000 0.493 78 N N 0.916 119.676 118.700 0.099 0.000 2.776 78 N HA 0.234 4.975 4.740 0.002 0.000 0.319 78 N C 0.519 176.074 175.510 0.075 0.000 1.316 78 N CA -0.513 52.589 53.050 0.087 0.000 0.890 78 N CB 0.098 38.643 38.487 0.096 0.000 1.165 78 N HN 0.463 nan 8.380 nan 0.000 0.596 79 E N -0.492 119.742 120.200 0.056 0.000 2.130 79 E HA -0.179 4.173 4.350 0.002 0.000 0.196 79 E C 1.580 178.215 176.600 0.058 0.000 0.998 79 E CA 1.789 58.219 56.400 0.051 0.000 0.806 79 E CB -0.699 29.023 29.700 0.036 0.000 0.738 79 E HN 0.702 nan 8.360 nan 0.000 0.459 80 A N 0.037 122.890 122.820 0.056 0.000 2.067 80 A HA 0.186 4.507 4.320 0.002 0.000 0.217 80 A C 1.717 179.351 177.584 0.084 0.000 1.156 80 A CA 1.692 53.763 52.037 0.056 0.000 0.683 80 A CB -0.348 18.674 19.000 0.037 0.000 0.808 80 A HN 0.332 nan 8.150 nan 0.000 0.455 81 G N -0.103 108.773 108.800 0.128 0.000 3.031 81 G HA2 -0.424 3.537 3.960 0.002 0.000 0.289 81 G HA3 -0.424 3.537 3.960 0.002 0.000 0.289 81 G C 1.114 176.134 174.900 0.201 0.000 1.393 81 G CA 0.662 45.859 45.100 0.162 0.000 1.010 81 G HN 0.460 nan 8.290 nan 0.000 0.579 82 K N 1.121 121.596 120.400 0.126 0.000 2.211 82 K HA -0.030 4.291 4.320 0.002 0.000 0.204 82 K C 1.801 178.427 176.600 0.043 0.000 1.047 82 K CA 1.490 57.829 56.287 0.085 0.000 0.935 82 K CB -0.207 32.328 32.500 0.058 0.000 0.728 82 K HN 0.458 nan 8.250 nan 0.000 0.452 83 D N 0.842 121.267 120.400 0.043 0.000 2.263 83 D HA -0.107 4.534 4.640 0.002 0.000 0.208 83 D C 1.512 177.792 176.300 -0.034 0.000 0.971 83 D CA 0.950 54.955 54.000 0.007 0.000 0.867 83 D CB 0.081 40.891 40.800 0.016 0.000 0.929 83 D HN 0.222 nan 8.370 nan 0.000 0.492 84 L N -1.039 120.165 121.223 -0.031 0.000 2.585 84 L HA 0.221 4.562 4.340 0.002 0.000 0.226 84 L C 1.563 178.248 176.870 -0.309 0.000 1.113 84 L CA 0.396 55.136 54.840 -0.166 0.000 0.876 84 L CB 0.380 42.384 42.059 -0.093 0.000 1.072 84 L HN 0.134 nan 8.230 nan 0.000 0.468 85 G N -1.455 107.218 108.800 -0.211 0.000 2.201 85 G HA2 -0.267 3.694 3.960 0.002 0.000 0.212 85 G HA3 -0.267 3.694 3.960 0.002 0.000 0.212 85 G C -0.019 174.750 174.900 -0.217 0.000 0.994 85 G CA -0.554 44.402 45.100 -0.239 0.000 0.644 85 G HN 0.155 nan 8.290 nan 0.000 0.508 86 Y N 1.135 121.467 120.300 0.054 0.000 2.326 86 Y HA 0.506 5.057 4.550 0.002 0.000 0.333 86 Y C 1.406 177.347 175.900 0.068 0.000 1.240 86 Y CA 0.311 58.459 58.100 0.080 0.000 1.365 86 Y CB 0.732 39.252 38.460 0.100 0.000 1.289 86 Y HN 0.267 nan 8.280 nan 0.000 0.548 87 G N 0.662 109.617 108.800 0.259 0.000 2.448 87 G HA2 0.421 4.383 3.960 0.002 0.000 0.285 87 G HA3 0.421 4.383 3.960 0.002 0.000 0.285 87 G C -0.911 174.092 174.900 0.171 0.000 1.176 87 G CA -0.689 44.509 45.100 0.164 0.000 0.852 87 G HN 0.498 nan 8.290 nan 0.000 0.530 88 V N 1.693 121.677 119.914 0.117 0.000 2.599 88 V HA 0.407 4.528 4.120 0.002 0.000 0.300 88 V C 1.653 177.798 176.094 0.085 0.000 1.034 88 V CA 1.760 64.117 62.300 0.095 0.000 1.115 88 V CB 0.515 32.372 31.823 0.056 0.000 0.934 88 V HN 1.726 nan 8.190 nan 0.000 0.485 89 G N 3.858 112.714 108.800 0.094 0.000 2.217 89 G HA2 -0.206 3.755 3.960 0.002 0.000 0.246 89 G HA3 -0.206 3.755 3.960 0.002 0.000 0.246 89 G C -0.021 174.973 174.900 0.156 0.000 0.990 89 G CA 0.069 45.205 45.100 0.061 0.000 0.627 89 G HN 0.689 nan 8.290 nan 0.000 0.522 90 D N 0.320 120.850 120.400 0.216 0.000 2.443 90 D HA 0.420 5.061 4.640 0.002 0.000 0.239 90 D C 0.606 177.149 176.300 0.405 0.000 1.136 90 D CA -0.285 53.889 54.000 0.291 0.000 0.879 90 D CB 0.323 41.296 40.800 0.289 0.000 1.195 90 D HN 0.201 nan 8.370 nan 0.000 0.443 91 F N 2.382 122.520 119.950 0.314 0.000 2.506 91 F HA 0.206 4.734 4.527 0.002 0.000 0.351 91 F C -0.287 175.549 175.800 0.059 0.000 1.136 91 F CA -0.524 57.583 58.000 0.178 0.000 1.298 91 F CB 0.557 39.631 39.000 0.124 0.000 1.145 91 F HN 0.026 nan 8.300 nan 0.000 0.593 92 V N 8.307 127.722 119.914 -0.831 0.000 2.294 92 V HA 0.308 4.429 4.120 0.002 0.000 0.272 92 V C -1.983 173.557 176.094 -0.923 0.000 1.027 92 V CA -1.472 60.387 62.300 -0.735 0.000 0.823 92 V CB 0.542 32.028 31.823 -0.562 0.000 1.030 92 V HN 0.673 nan 8.190 nan 0.000 0.457 93 P HA 0.339 nan 4.420 nan 0.000 0.279 93 P C -0.415 176.866 177.300 -0.032 0.000 1.276 93 P CA -0.239 62.646 63.100 -0.358 0.000 0.801 93 P CB 0.616 32.265 31.700 -0.086 0.000 1.127 94 Y N -4.372 115.936 120.300 0.013 0.000 4.841 94 Y HA -0.226 4.325 4.550 0.002 0.000 0.242 94 Y C 0.618 176.460 175.900 -0.097 0.000 1.002 94 Y CA 0.134 58.210 58.100 -0.039 0.000 2.011 94 Y CB -2.493 35.876 38.460 -0.152 0.000 1.554 94 Y HN 0.157 nan 8.280 nan 0.000 0.618 95 L N 0.754 121.996 121.223 0.032 0.000 2.439 95 L HA 0.428 4.769 4.340 0.002 0.000 0.261 95 L C 0.692 177.461 176.870 -0.169 0.000 1.153 95 L CA -0.413 54.337 54.840 -0.150 0.000 0.808 95 L CB 0.774 42.638 42.059 -0.325 0.000 1.126 95 L HN 0.042 nan 8.230 nan 0.000 0.460 96 R N 1.168 121.568 120.500 -0.167 0.000 2.310 96 R HA 0.468 4.809 4.340 0.002 0.000 0.316 96 R C -1.354 174.843 176.300 -0.173 0.000 1.004 96 R CA -0.490 55.539 56.100 -0.119 0.000 0.900 96 R CB 1.580 31.845 30.300 -0.058 0.000 1.152 96 R HN 0.283 nan 8.270 nan 0.000 0.513 97 V N 4.046 123.808 119.914 -0.253 0.000 2.394 97 V HA 0.441 4.563 4.120 0.002 0.000 0.282 97 V C -0.056 175.874 176.094 -0.274 0.000 1.031 97 V CA -0.724 61.379 62.300 -0.328 0.000 0.881 97 V CB 1.811 33.314 31.823 -0.535 0.000 0.982 97 V HN 0.384 nan 8.190 nan 0.000 0.451 98 V N 3.431 123.172 119.914 -0.289 0.000 2.709 98 V HA 0.842 4.963 4.120 0.002 0.000 0.308 98 V C 0.126 175.986 176.094 -0.390 0.000 1.062 98 V CA -0.645 61.469 62.300 -0.311 0.000 0.901 98 V CB 1.943 33.636 31.823 -0.217 0.000 1.003 98 V HN 0.989 nan 8.190 nan 0.000 0.425 99 A N 3.926 126.457 122.820 -0.481 0.000 2.324 99 A HA 0.941 5.262 4.320 0.002 0.000 0.330 99 A C -1.250 176.156 177.584 -0.297 0.000 1.165 99 A CA -0.304 51.610 52.037 -0.204 0.000 0.813 99 A CB 0.709 19.628 19.000 -0.134 0.000 1.197 99 A HN 0.619 nan 8.150 nan 0.000 0.484 100 F N 1.207 121.217 119.950 0.099 0.000 2.507 100 F HA 0.592 5.121 4.527 0.002 0.000 0.325 100 F C -0.267 175.614 175.800 0.135 0.000 1.116 100 F CA -0.421 57.634 58.000 0.091 0.000 0.930 100 F CB 1.988 41.029 39.000 0.068 0.000 1.146 100 F HN 0.339 nan 8.300 nan 0.000 0.447 101 L N 3.389 124.787 121.223 0.291 0.000 2.356 101 L HA 0.621 4.962 4.340 0.002 0.000 0.277 101 L C -0.792 176.330 176.870 0.420 0.000 0.996 101 L CA -0.673 54.373 54.840 0.343 0.000 0.822 101 L CB 2.044 44.240 42.059 0.229 0.000 1.256 101 L HN 0.596 nan 8.230 nan 0.000 0.413 102 Q N 3.618 123.700 119.800 0.470 0.000 2.275 102 Q HA 0.293 4.634 4.340 0.002 0.000 0.266 102 Q C -1.136 174.994 176.000 0.217 0.000 1.002 102 Q CA -0.776 55.218 55.803 0.319 0.000 0.761 102 Q CB 2.274 31.133 28.738 0.202 0.000 1.255 102 Q HN 0.537 nan 8.270 nan 0.000 0.446 103 K N 3.245 123.609 120.400 -0.059 0.000 2.401 103 K HA 0.082 4.404 4.320 0.002 0.000 0.278 103 K C -0.730 175.829 176.600 -0.068 0.000 1.018 103 K CA -0.158 55.842 56.287 -0.478 0.000 0.981 103 K CB 0.510 32.662 32.500 -0.581 0.000 0.933 103 K HN 0.674 nan 8.250 nan 0.000 0.477 104 H N 2.155 121.097 119.070 -0.214 0.000 3.046 104 H HA 0.009 4.566 4.556 0.002 0.000 0.303 104 H C 1.037 176.309 175.328 -0.093 0.000 1.002 104 H CA 0.764 56.752 56.048 -0.100 0.000 1.460 104 H CB 0.705 30.423 29.762 -0.074 0.000 1.493 104 H HN 1.043 nan 8.280 nan 0.000 0.559 105 G N 2.783 111.598 108.800 0.025 0.000 2.201 105 G HA2 -0.276 3.685 3.960 0.002 0.000 0.212 105 G HA3 -0.276 3.685 3.960 0.002 0.000 0.212 105 G C 0.274 175.172 174.900 -0.003 0.000 0.994 105 G CA 0.128 45.230 45.100 0.003 0.000 0.644 105 G HN 0.694 nan 8.290 nan 0.000 0.508 106 S N -0.531 115.167 115.700 -0.003 0.000 2.568 106 S HA 0.673 5.144 4.470 0.002 0.000 0.302 106 S C 0.547 175.158 174.600 0.018 0.000 1.082 106 S CA -0.231 57.974 58.200 0.009 0.000 1.009 106 S CB 1.705 64.912 63.200 0.012 0.000 1.069 106 S HN 0.082 nan 8.310 nan 0.000 0.500 107 E N 1.675 121.890 120.200 0.025 0.000 2.481 107 E HA 0.192 4.544 4.350 0.002 0.000 0.198 107 E C -0.353 176.276 176.600 0.049 0.000 1.027 107 E CA 0.141 56.558 56.400 0.028 0.000 0.900 107 E CB 0.337 30.048 29.700 0.019 0.000 0.993 107 E HN 0.531 nan 8.360 nan 0.000 0.482 108 K N 1.022 121.459 120.400 0.063 0.000 2.270 108 K HA 0.352 4.673 4.320 0.002 0.000 0.276 108 K C -0.285 176.387 176.600 0.120 0.000 1.023 108 K CA -0.224 56.113 56.287 0.084 0.000 0.955 108 K CB 1.897 34.449 32.500 0.087 0.000 0.975 108 K HN -0.224 nan 8.250 nan 0.000 0.471 109 V N 3.071 123.065 119.914 0.133 0.000 2.531 109 V HA 0.165 4.286 4.120 0.002 0.000 0.301 109 V C -0.452 175.745 176.094 0.171 0.000 1.034 109 V CA -0.827 61.582 62.300 0.182 0.000 0.865 109 V CB 1.558 33.502 31.823 0.203 0.000 0.995 109 V HN 0.725 nan 8.190 nan 0.000 0.424 110 Q N 4.234 124.138 119.800 0.172 0.000 2.290 110 Q HA 0.472 4.814 4.340 0.002 0.000 0.259 110 Q C -0.611 175.400 176.000 0.019 0.000 0.941 110 Q CA -0.609 55.247 55.803 0.088 0.000 0.912 110 Q CB 1.471 30.254 28.738 0.075 0.000 1.244 110 Q HN 0.703 nan 8.270 nan 0.000 0.441 111 K N 3.060 123.418 120.400 -0.070 0.000 2.156 111 K HA 0.473 4.794 4.320 0.002 0.000 0.271 111 K C -1.513 174.940 176.600 -0.244 0.000 0.995 111 K CA -0.582 55.525 56.287 -0.301 0.000 0.890 111 K CB 1.270 33.597 32.500 -0.289 0.000 1.073 111 K HN 0.451 nan 8.250 nan 0.000 0.454 112 V N 5.517 125.263 119.914 -0.280 0.000 2.483 112 V HA 0.309 4.430 4.120 0.002 0.000 0.297 112 V C -0.321 175.744 176.094 -0.048 0.000 1.027 112 V CA -0.964 61.261 62.300 -0.125 0.000 0.855 112 V CB 1.610 33.411 31.823 -0.036 0.000 0.995 112 V HN 0.839 nan 8.190 nan 0.000 0.424 113 M N 4.978 124.555 119.600 -0.038 0.000 2.162 113 M HA 0.453 4.934 4.480 0.002 0.000 0.356 113 M C -0.565 175.813 176.300 0.130 0.000 1.303 113 M CA 0.341 55.648 55.300 0.011 0.000 1.116 113 M CB 0.189 32.769 32.600 -0.033 0.000 1.632 113 M HN 0.430 nan 8.290 nan 0.000 0.469 114 F N 1.338 121.189 119.950 -0.165 0.000 2.397 114 F HA 0.632 5.160 4.527 0.002 0.000 0.331 114 F C 0.487 176.268 175.800 -0.032 0.000 1.090 114 F CA -0.794 57.128 58.000 -0.130 0.000 1.065 114 F CB 1.553 40.448 39.000 -0.174 0.000 1.184 114 F HN 0.625 nan 8.300 nan 0.000 0.499 115 A N 4.174 127.033 122.820 0.066 0.000 2.380 115 A HA 0.748 5.069 4.320 0.002 0.000 0.315 115 A C -2.794 174.803 177.584 0.022 0.000 1.101 115 A CA -1.961 50.105 52.037 0.047 0.000 0.771 115 A CB 1.295 20.267 19.000 -0.045 0.000 1.287 115 A HN 0.348 nan 8.150 nan 0.000 0.436 116 P HA 0.464 nan 4.420 nan 0.000 0.279 116 P C -0.688 176.429 177.300 -0.306 0.000 1.239 116 P CA 0.113 63.058 63.100 -0.260 0.000 0.789 116 P CB 0.981 32.558 31.700 -0.204 0.000 0.933 117 M N 0.348 119.648 119.600 -0.500 0.000 2.790 117 M HA 0.480 4.961 4.480 0.002 0.000 0.272 117 M C -1.979 173.975 176.300 -0.577 0.000 1.168 117 M CA -0.852 54.182 55.300 -0.444 0.000 0.829 117 M CB 1.674 34.073 32.600 -0.335 0.000 1.675 117 M HN -0.100 nan 8.290 nan 0.000 0.505 118 N N 0.836 119.352 118.700 -0.308 0.000 2.443 118 N HA 0.863 5.605 4.740 0.002 0.000 0.295 118 N C -1.060 174.447 175.510 -0.005 0.000 1.076 118 N CA -0.153 52.789 53.050 -0.180 0.000 0.919 118 N CB 2.029 40.443 38.487 -0.123 0.000 1.176 118 N HN 0.829 nan 8.380 nan 0.000 0.487 119 A N 0.263 123.171 122.820 0.147 0.000 2.468 119 A HA 0.717 5.038 4.320 0.002 0.000 0.277 119 A C 1.287 178.877 177.584 0.011 0.000 1.203 119 A CA -0.127 51.976 52.037 0.109 0.000 0.932 119 A CB -0.103 18.967 19.000 0.117 0.000 1.438 119 A HN 0.565 nan 8.150 nan 0.000 0.468 120 G N -0.323 108.457 108.800 -0.033 0.000 2.470 120 G HA2 -0.117 3.844 3.960 0.002 0.000 0.220 120 G HA3 -0.117 3.844 3.960 0.002 0.000 0.220 120 G C 0.534 175.406 174.900 -0.046 0.000 1.121 120 G CA 1.428 46.499 45.100 -0.048 0.000 0.766 120 G HN 0.822 nan 8.290 nan 0.000 0.553 121 D N -0.273 120.098 120.400 -0.048 0.000 2.358 121 D HA 0.365 5.006 4.640 0.002 0.000 0.224 121 D C 1.081 177.375 176.300 -0.010 0.000 1.123 121 D CA 0.335 54.310 54.000 -0.041 0.000 0.833 121 D CB -0.234 40.526 40.800 -0.068 0.000 0.946 121 D HN 0.568 nan 8.370 nan 0.000 0.505 122 G N 0.160 108.956 108.800 -0.007 0.000 2.525 122 G HA2 -0.093 3.869 3.960 0.002 0.000 0.685 122 G HA3 -0.093 3.869 3.960 0.002 0.000 0.685 122 G C -3.019 171.841 174.900 -0.067 0.000 1.290 122 G CA -0.954 44.123 45.100 -0.039 0.000 0.915 122 G HN 0.131 nan 8.290 nan 0.000 0.548 123 P HA 0.395 nan 4.420 nan 0.000 0.271 123 P C -0.148 176.676 177.300 -0.793 0.000 1.218 123 P CA 0.344 62.996 63.100 -0.746 0.000 0.780 123 P CB 0.701 31.642 31.700 -1.263 0.000 0.901 124 H N -0.363 118.298 119.070 -0.681 0.000 2.863 124 H HA 0.328 4.885 4.556 0.002 0.000 0.274 124 H C -1.567 173.557 175.328 -0.339 0.000 1.457 124 H CA -0.671 55.186 56.048 -0.319 0.000 1.151 124 H CB 0.056 29.786 29.762 -0.054 0.000 1.844 124 H HN 0.234 nan 8.280 nan 0.000 0.562 125 Y N -0.424 120.026 120.300 0.250 0.000 2.352 125 Y HA 0.641 5.192 4.550 0.002 0.000 0.339 125 Y C 0.774 176.814 175.900 0.234 0.000 0.992 125 Y CA 0.234 58.442 58.100 0.180 0.000 1.100 125 Y CB 2.298 40.885 38.460 0.212 0.000 1.192 125 Y HN 1.009 nan 8.280 nan 0.000 0.458 126 G N 0.377 109.185 108.800 0.014 0.000 2.600 126 G HA2 0.804 4.765 3.960 0.002 0.000 0.293 126 G HA3 0.804 4.765 3.960 0.002 0.000 0.293 126 G C -2.039 172.301 174.900 -0.933 0.000 1.408 126 G CA -0.539 44.220 45.100 -0.568 0.000 0.782 126 G HN 0.851 nan 8.290 nan 0.000 0.482 127 A N -0.046 122.008 122.820 -1.276 0.000 2.594 127 A HA 0.703 5.024 4.320 0.002 0.000 0.296 127 A C -1.223 175.948 177.584 -0.688 0.000 1.061 127 A CA -0.806 50.744 52.037 -0.811 0.000 0.689 127 A CB 1.427 19.955 19.000 -0.786 0.000 1.280 127 A HN 0.562 nan 8.150 nan 0.000 0.406 128 N N 0.229 118.776 118.700 -0.255 0.000 2.520 128 N HA 0.506 5.247 4.740 0.002 0.000 0.273 128 N C -0.229 175.113 175.510 -0.280 0.000 1.155 128 N CA 0.244 53.203 53.050 -0.151 0.000 0.967 128 N CB 1.433 39.888 38.487 -0.053 0.000 1.092 128 N HN 1.123 nan 8.380 nan 0.000 0.457 129 V N -0.956 118.758 119.914 -0.334 0.000 3.007 129 V HA 0.632 4.753 4.120 0.002 0.000 0.311 129 V C -0.516 175.312 176.094 -0.442 0.000 1.120 129 V CA -1.037 60.999 62.300 -0.439 0.000 0.980 129 V CB 2.194 33.626 31.823 -0.652 0.000 1.033 129 V HN 0.543 nan 8.190 nan 0.000 0.429 130 K N 2.627 122.788 120.400 -0.398 0.000 2.413 130 K HA 0.585 4.906 4.320 0.002 0.000 0.257 130 K C -1.591 174.808 176.600 -0.336 0.000 0.946 130 K CA -0.677 55.459 56.287 -0.253 0.000 0.823 130 K CB 1.378 33.828 32.500 -0.084 0.000 1.109 130 K HN 0.665 nan 8.250 nan 0.000 0.427 131 F N 3.933 123.751 119.950 -0.220 0.000 2.468 131 F HA 0.085 4.613 4.527 0.001 0.000 0.356 131 F C 1.339 177.149 175.800 0.017 0.000 1.167 131 F CA 0.046 57.925 58.000 -0.202 0.000 1.135 131 F CB 0.747 39.503 39.000 -0.407 0.000 1.197 131 F HN 0.715 nan 8.300 nan 0.000 0.569 132 E N 1.553 121.845 120.200 0.155 0.000 2.118 132 E HA -0.197 4.154 4.350 0.002 0.000 0.195 132 E C 1.312 178.039 176.600 0.212 0.000 0.992 132 E CA 1.245 57.736 56.400 0.153 0.000 0.804 132 E CB 0.077 29.839 29.700 0.103 0.000 0.741 132 E HN 0.564 nan 8.360 nan 0.000 0.458 133 E N 0.014 120.398 120.200 0.307 0.000 2.489 133 E HA 0.107 4.458 4.350 0.002 0.000 0.193 133 E C 0.954 177.729 176.600 0.292 0.000 1.057 133 E CA 0.577 57.136 56.400 0.264 0.000 0.866 133 E CB 0.429 30.262 29.700 0.222 0.000 0.916 133 E HN 0.282 nan 8.360 nan 0.000 0.500 134 G N 1.183 110.217 108.800 0.389 0.000 2.584 134 G HA2 -0.292 3.669 3.960 0.002 0.000 0.229 134 G HA3 -0.292 3.669 3.960 0.002 0.000 0.229 134 G C -0.212 174.968 174.900 0.467 0.000 1.320 134 G CA -0.350 44.979 45.100 0.381 0.000 0.891 134 G HN 0.182 nan 8.290 nan 0.000 0.573 135 L N 1.425 122.802 121.223 0.257 0.000 2.461 135 L HA 0.538 4.879 4.340 0.002 0.000 0.272 135 L C 1.354 178.276 176.870 0.086 0.000 1.197 135 L CA 0.985 55.887 54.840 0.103 0.000 0.836 135 L CB 0.274 42.265 42.059 -0.113 0.000 1.105 135 L HN 2.059 nan 8.230 nan 0.000 0.477 136 G N 1.160 109.980 108.800 0.034 0.000 2.362 136 G HA2 0.069 4.030 3.960 0.002 0.000 0.288 136 G HA3 0.069 4.030 3.960 0.002 0.000 0.288 136 G C -1.207 173.635 174.900 -0.098 0.000 1.305 136 G CA -0.858 44.195 45.100 -0.078 0.000 0.910 136 G HN 0.418 nan 8.290 nan 0.000 0.518 137 T N 0.694 115.096 114.554 -0.253 0.000 2.799 137 T HA 0.660 5.012 4.350 0.002 0.000 0.286 137 T C -1.109 173.349 174.700 -0.404 0.000 0.973 137 T CA 0.228 62.119 62.100 -0.349 0.000 1.035 137 T CB 0.962 69.476 68.868 -0.590 0.000 0.932 137 T HN 0.400 nan 8.240 nan 0.000 0.469 138 Y N 1.032 121.278 120.300 -0.090 0.000 2.524 138 Y HA 0.443 4.994 4.550 0.002 0.000 0.344 138 Y C 0.557 176.645 175.900 0.314 0.000 1.012 138 Y CA -1.200 57.017 58.100 0.195 0.000 1.068 138 Y CB 1.661 40.318 38.460 0.329 0.000 1.249 138 Y HN 0.364 nan 8.280 nan 0.000 0.468 139 K N 2.036 122.754 120.400 0.530 0.000 2.227 139 K HA 0.578 4.899 4.320 0.002 0.000 0.280 139 K C -1.349 175.476 176.600 0.375 0.000 1.041 139 K CA -0.617 55.913 56.287 0.405 0.000 0.905 139 K CB 1.461 34.120 32.500 0.265 0.000 1.068 139 K HN 0.298 nan 8.250 nan 0.000 0.470 140 V N 3.888 123.994 119.914 0.320 0.000 2.409 140 V HA 0.386 4.507 4.120 0.002 0.000 0.291 140 V C -0.267 175.939 176.094 0.186 0.000 1.020 140 V CA -0.873 61.578 62.300 0.252 0.000 0.848 140 V CB 1.447 33.349 31.823 0.132 0.000 0.990 140 V HN 0.705 nan 8.190 nan 0.000 0.430 141 R N 4.378 124.998 120.500 0.201 0.000 2.476 141 R HA 0.554 4.895 4.340 0.002 0.000 0.305 141 R C -1.843 174.661 176.300 0.341 0.000 0.965 141 R CA -0.558 55.627 56.100 0.141 0.000 0.867 141 R CB 1.123 31.503 30.300 0.134 0.000 1.176 141 R HN 0.463 nan 8.270 nan 0.000 0.447 142 F N 2.730 122.686 119.950 0.010 0.000 2.405 142 F HA 0.375 4.903 4.527 0.002 0.000 0.355 142 F C 0.308 176.075 175.800 -0.056 0.000 1.121 142 F CA -0.959 56.999 58.000 -0.070 0.000 1.112 142 F CB 1.618 40.556 39.000 -0.103 0.000 1.126 142 F HN 0.428 nan 8.300 nan 0.000 0.481 143 E N 4.274 124.583 120.200 0.183 0.000 2.151 143 E HA 0.509 4.860 4.350 0.002 0.000 0.275 143 E C -0.925 175.693 176.600 0.029 0.000 0.936 143 E CA -0.522 55.947 56.400 0.116 0.000 0.777 143 E CB 2.210 32.030 29.700 0.200 0.000 1.108 143 E HN 0.410 nan 8.360 nan 0.000 0.401 144 I N 2.689 123.270 120.570 0.020 0.000 2.390 144 I HA 0.360 4.531 4.170 0.002 0.000 0.283 144 I C -0.155 176.100 176.117 0.231 0.000 1.016 144 I CA -0.512 60.798 61.300 0.017 0.000 1.151 144 I CB 1.595 39.565 38.000 -0.051 0.000 1.293 144 I HN 0.437 nan 8.210 nan 0.000 0.458 145 A N 4.692 127.612 122.820 0.166 0.000 2.304 145 A HA 0.871 5.192 4.320 0.002 0.000 0.301 145 A C 0.387 178.000 177.584 0.049 0.000 1.132 145 A CA -0.440 51.712 52.037 0.191 0.000 0.819 145 A CB 0.861 19.879 19.000 0.030 0.000 1.094 145 A HN 0.777 nan 8.150 nan 0.000 0.492 146 A N 2.658 125.266 122.820 -0.353 0.000 2.386 146 A HA 0.578 4.900 4.320 0.002 0.000 0.246 146 A C -2.268 174.955 177.584 -0.602 0.000 1.089 146 A CA -1.085 50.410 52.037 -0.903 0.000 0.790 146 A CB -0.780 17.311 19.000 -1.516 0.000 1.042 146 A HN 0.627 nan 8.150 nan 0.000 0.497 147 P HA 0.067 nan 4.420 nan 0.000 0.267 147 P C -0.214 176.903 177.300 -0.305 0.000 1.201 147 P CA 0.211 63.045 63.100 -0.444 0.000 0.775 147 P CB 0.304 31.676 31.700 -0.546 0.000 0.854 148 S N 0.708 116.329 115.700 -0.132 0.000 2.585 148 S HA 0.024 4.495 4.470 0.002 0.000 0.273 148 S C 1.336 175.943 174.600 0.012 0.000 1.339 148 S CA -0.291 57.871 58.200 -0.064 0.000 1.028 148 S CB -0.139 63.049 63.200 -0.020 0.000 0.906 148 S HN 0.503 nan 8.310 nan 0.000 0.528 149 H N 1.328 120.340 119.070 -0.097 0.000 2.422 149 H HA -0.137 4.421 4.556 0.002 0.000 0.298 149 H C 1.346 176.645 175.328 -0.049 0.000 1.098 149 H CA 1.455 57.463 56.048 -0.067 0.000 1.315 149 H CB 0.216 29.950 29.762 -0.046 0.000 1.382 149 H HN 0.691 nan 8.280 nan 0.000 0.523 150 D N -0.130 120.309 120.400 0.065 0.000 2.339 150 D HA -0.055 4.586 4.640 0.002 0.000 0.217 150 D C 1.033 177.329 176.300 -0.006 0.000 1.050 150 D CA 0.286 54.292 54.000 0.012 0.000 0.856 150 D CB -0.050 40.761 40.800 0.019 0.000 0.922 150 D HN 0.475 nan 8.370 nan 0.000 0.518 151 E N -1.284 118.915 120.200 -0.002 0.000 2.431 151 E HA 0.120 4.471 4.350 0.002 0.000 0.200 151 E C -0.603 175.960 176.600 -0.063 0.000 0.995 151 E CA 0.010 56.407 56.400 -0.004 0.000 0.915 151 E CB 0.766 30.500 29.700 0.057 0.000 0.930 151 E HN 0.165 nan 8.360 nan 0.000 0.496 152 Y N -0.711 119.446 120.300 -0.238 0.000 2.624 152 Y HA 0.348 4.899 4.550 0.002 0.000 0.334 152 Y C -1.154 174.661 175.900 -0.141 0.000 1.155 152 Y CA -0.783 57.158 58.100 -0.266 0.000 1.046 152 Y CB 2.134 40.396 38.460 -0.330 0.000 1.316 152 Y HN -0.258 nan 8.280 nan 0.000 0.457 153 S N 2.404 117.943 115.700 -0.269 0.000 2.651 153 S HA 0.787 5.258 4.470 0.002 0.000 0.279 153 S C -1.845 172.730 174.600 -0.042 0.000 1.148 153 S CA -0.844 57.291 58.200 -0.109 0.000 0.837 153 S CB 1.837 64.943 63.200 -0.157 0.000 1.138 153 S HN 0.504 nan 8.310 nan 0.000 0.478 154 L N 1.391 122.634 121.223 0.034 0.000 2.381 154 L HA 0.510 4.851 4.340 0.002 0.000 0.268 154 L C -0.435 176.486 176.870 0.085 0.000 0.997 154 L CA -0.788 54.083 54.840 0.050 0.000 0.818 154 L CB 1.606 43.684 42.059 0.032 0.000 1.310 154 L HN 0.664 nan 8.230 nan 0.000 0.416 155 H N 3.491 122.513 119.070 -0.080 0.000 2.803 155 H HA 0.201 4.758 4.556 0.002 0.000 0.330 155 H C 0.515 175.809 175.328 -0.057 0.000 1.057 155 H CA 0.024 56.031 56.048 -0.068 0.000 1.458 155 H CB 1.894 31.618 29.762 -0.064 0.000 1.470 155 H HN 0.617 nan 8.280 nan 0.000 0.560 156 I N -0.758 119.844 120.570 0.053 0.000 4.240 156 I HA 0.120 4.291 4.170 0.002 0.000 0.331 156 I C 0.134 176.257 176.117 0.010 0.000 1.381 156 I CA -0.588 60.724 61.300 0.020 0.000 1.136 156 I CB 0.472 38.473 38.000 0.001 0.000 1.137 156 I HN 0.352 nan 8.210 nan 0.000 0.411 157 D N 2.141 122.546 120.400 0.008 0.000 2.368 157 D HA -0.090 4.551 4.640 0.002 0.000 0.240 157 D C 0.557 176.864 176.300 0.012 0.000 1.169 157 D CA -0.113 53.887 54.000 -0.001 0.000 0.906 157 D CB 1.764 42.554 40.800 -0.016 0.000 1.187 157 D HN 0.344 nan 8.370 nan 0.000 0.435 158 E N 0.114 120.317 120.200 0.005 0.000 2.051 158 E HA -0.287 4.064 4.350 0.002 0.000 0.192 158 E C 1.900 178.506 176.600 0.011 0.000 0.991 158 E CA 1.116 57.520 56.400 0.007 0.000 0.799 158 E CB 0.072 29.773 29.700 0.002 0.000 0.748 158 E HN 0.559 nan 8.360 nan 0.000 0.449 159 Q N 0.033 119.840 119.800 0.012 0.000 2.096 159 Q HA -0.144 4.197 4.340 0.002 0.000 0.204 159 Q C 1.815 177.833 176.000 0.029 0.000 0.982 159 Q CA 2.687 58.499 55.803 0.016 0.000 0.850 159 Q CB -0.124 28.621 28.738 0.012 0.000 0.901 159 Q HN 0.327 nan 8.270 nan 0.000 0.422 160 T N -4.481 110.106 114.554 0.055 0.000 3.043 160 T HA 0.444 4.796 4.350 0.002 0.000 0.272 160 T C 0.596 175.342 174.700 0.078 0.000 0.990 160 T CA -0.027 62.128 62.100 0.093 0.000 0.897 160 T CB 0.689 69.679 68.868 0.203 0.000 1.111 160 T HN 0.253 nan 8.240 nan 0.000 0.529 161 G N 1.346 110.183 108.800 0.063 0.000 2.795 161 G HA2 0.679 4.640 3.960 0.002 0.000 0.267 161 G HA3 0.679 4.640 3.960 0.002 0.000 0.267 161 G C -0.671 174.228 174.900 -0.002 0.000 1.362 161 G CA -0.266 44.872 45.100 0.063 0.000 1.048 161 G HN 0.905 nan 8.290 nan 0.000 0.547 162 V N -2.492 117.414 119.914 -0.014 0.000 2.914 162 V HA 0.694 4.815 4.120 0.002 0.000 0.314 162 V C 0.949 177.025 176.094 -0.029 0.000 1.084 162 V CA 0.301 62.576 62.300 -0.041 0.000 0.963 162 V CB 1.501 33.274 31.823 -0.084 0.000 1.025 162 V HN 1.043 nan 8.190 nan 0.000 0.432 163 S N 2.036 117.720 115.700 -0.026 0.000 2.439 163 S HA 0.267 4.738 4.470 0.002 0.000 0.224 163 S C 1.158 175.747 174.600 -0.018 0.000 1.029 163 S CA 0.425 58.616 58.200 -0.015 0.000 0.946 163 S CB -0.488 62.708 63.200 -0.006 0.000 0.797 163 S HN 1.661 nan 8.310 nan 0.000 0.504 164 G N 1.524 110.304 108.800 -0.034 0.000 2.572 164 G HA2 0.560 4.521 3.960 0.002 0.000 0.261 164 G HA3 0.560 4.521 3.960 0.002 0.000 0.261 164 G C -0.449 174.408 174.900 -0.072 0.000 1.197 164 G CA -0.664 44.415 45.100 -0.036 0.000 0.870 164 G HN 0.225 nan 8.290 nan 0.000 0.548 165 R N -0.797 119.674 120.500 -0.048 0.000 2.837 165 R HA 0.357 4.698 4.340 0.002 0.000 0.271 165 R C -1.094 175.183 176.300 -0.039 0.000 0.993 165 R CA -0.941 55.130 56.100 -0.049 0.000 0.931 165 R CB 1.291 31.615 30.300 0.039 0.000 1.206 165 R HN 0.410 nan 8.270 nan 0.000 0.474 166 F N 1.083 121.050 119.950 0.029 0.000 2.506 166 F HA 0.115 4.643 4.527 0.002 0.000 0.351 166 F C 0.952 176.727 175.800 -0.042 0.000 1.136 166 F CA -0.002 57.927 58.000 -0.118 0.000 1.298 166 F CB 0.338 39.121 39.000 -0.362 0.000 1.145 166 F HN 0.463 nan 8.300 nan 0.000 0.593 167 W N 1.730 123.188 121.300 0.264 0.000 2.150 167 W HA 0.446 5.107 4.660 0.002 0.000 0.341 167 W C 0.983 177.569 176.519 0.111 0.000 1.276 167 W CA -0.254 57.173 57.345 0.137 0.000 1.238 167 W CB 0.081 29.598 29.460 0.095 0.000 1.128 167 W HN 0.474 nan 8.180 nan 0.000 0.581 168 S N 0.212 116.041 115.700 0.215 0.000 2.398 168 S HA -0.017 4.454 4.470 0.002 0.000 0.220 168 S C 0.488 175.164 174.600 0.126 0.000 1.046 168 S CA 0.408 58.659 58.200 0.086 0.000 0.953 168 S CB -0.423 62.814 63.200 0.062 0.000 0.856 168 S HN 0.564 nan 8.310 nan 0.000 0.506 169 E N 2.705 123.016 120.200 0.185 0.000 2.259 169 E HA 0.360 4.711 4.350 0.002 0.000 0.281 169 E C -2.567 174.191 176.600 0.264 0.000 1.027 169 E CA -2.488 54.005 56.400 0.154 0.000 0.838 169 E CB 0.813 30.565 29.700 0.086 0.000 1.066 169 E HN 0.328 nan 8.360 nan 0.000 0.401 170 P HA -0.069 nan 4.420 nan 0.000 0.263 170 P C -0.239 177.109 177.300 0.080 0.000 1.175 170 P CA 0.479 63.716 63.100 0.229 0.000 0.761 170 P CB 0.396 32.171 31.700 0.125 0.000 0.794 171 L N 2.652 123.841 121.223 -0.056 0.000 2.417 171 L HA 0.303 4.644 4.340 0.002 0.000 0.268 171 L C 0.133 176.915 176.870 -0.146 0.000 1.158 171 L CA -0.538 54.155 54.840 -0.246 0.000 0.819 171 L CB 0.658 42.385 42.059 -0.554 0.000 1.112 171 L HN 0.091 nan 8.230 nan 0.000 0.458 172 V N 1.870 121.688 119.914 -0.159 0.000 2.495 172 V HA 0.669 4.790 4.120 0.002 0.000 0.298 172 V C -0.012 175.944 176.094 -0.230 0.000 1.031 172 V CA -0.574 61.637 62.300 -0.149 0.000 0.871 172 V CB 1.612 33.351 31.823 -0.141 0.000 0.988 172 V HN 0.844 nan 8.190 nan 0.000 0.432 173 A N 4.071 126.723 122.820 -0.279 0.000 2.311 173 A HA 0.794 5.115 4.320 0.002 0.000 0.306 173 A C -0.532 176.521 177.584 -0.884 0.000 1.189 173 A CA -0.483 51.217 52.037 -0.562 0.000 0.791 173 A CB 0.872 19.615 19.000 -0.428 0.000 1.172 173 A HN 0.809 nan 8.150 nan 0.000 0.481 174 E N 2.016 121.624 120.200 -0.987 0.000 2.293 174 E HA 0.482 4.833 4.350 0.002 0.000 0.270 174 E C -1.618 174.453 176.600 -0.882 0.000 0.879 174 E CA -0.519 55.420 56.400 -0.768 0.000 0.756 174 E CB 1.582 31.072 29.700 -0.350 0.000 1.208 174 E HN 0.744 nan 8.360 nan 0.000 0.428 175 W N 3.064 124.305 121.300 -0.098 0.000 2.683 175 W HA 0.169 4.830 4.660 0.002 0.000 0.329 175 W C -0.301 176.259 176.519 0.068 0.000 1.037 175 W CA -0.636 56.699 57.345 -0.018 0.000 1.232 175 W CB 1.484 30.927 29.460 -0.029 0.000 1.390 175 W HN 0.635 nan 8.180 nan 0.000 0.465 176 D N -1.014 119.546 120.400 0.266 0.000 2.363 176 D HA 0.007 4.648 4.640 0.002 0.000 0.214 176 D C 0.100 176.638 176.300 0.398 0.000 1.093 176 D CA 0.310 54.482 54.000 0.288 0.000 0.837 176 D CB 0.331 41.230 40.800 0.166 0.000 0.948 176 D HN 0.120 nan 8.370 nan 0.000 0.507 177 D N 0.337 120.927 120.400 0.317 0.000 2.952 177 D HA 0.054 4.695 4.640 0.002 0.000 0.373 177 D C -0.994 175.408 176.300 0.170 0.000 1.360 177 D CA -0.511 53.600 54.000 0.185 0.000 0.788 177 D CB 0.128 41.021 40.800 0.155 0.000 1.192 177 D HN 0.112 nan 8.370 nan 0.000 0.462 178 F N 2.191 122.200 119.950 0.098 0.000 2.445 178 F HA 0.211 4.739 4.527 0.002 0.000 0.359 178 F C 0.375 176.199 175.800 0.040 0.000 1.101 178 F CA -0.265 57.779 58.000 0.073 0.000 1.177 178 F CB 0.635 39.687 39.000 0.085 0.000 1.110 178 F HN -0.188 nan 8.300 nan 0.000 0.522 179 E N 7.441 127.236 120.200 -0.676 0.000 2.081 179 E HA 0.020 4.371 4.350 0.002 0.000 0.281 179 E C -1.141 174.941 176.600 -0.864 0.000 0.986 179 E CA -0.421 55.625 56.400 -0.590 0.000 0.796 179 E CB 0.805 30.307 29.700 -0.331 0.000 1.085 179 E HN 0.726 nan 8.360 nan 0.000 0.398 180 W N 5.208 126.001 121.300 -0.845 0.000 2.308 180 W HA 0.235 4.896 4.660 0.001 0.000 0.311 180 W C -0.436 175.808 176.519 -0.458 0.000 1.088 180 W CA -0.701 56.163 57.345 -0.800 0.000 1.309 180 W CB 0.879 29.739 29.460 -1.001 0.000 1.229 180 W HN 0.346 nan 8.180 nan 0.000 0.427 181 K N 4.105 123.920 120.400 -0.974 0.000 2.438 181 K HA 0.336 4.657 4.320 0.002 0.000 0.205 181 K C 0.284 176.245 176.600 -1.065 0.000 1.033 181 K CA 0.427 56.212 56.287 -0.837 0.000 1.089 181 K CB 0.553 32.738 32.500 -0.524 0.000 0.857 181 K HN 0.732 nan 8.250 nan 0.000 0.522 182 G N 0.986 108.629 108.800 -1.929 0.000 2.612 182 G HA2 -0.138 3.823 3.960 0.002 0.000 0.686 182 G HA3 -0.138 3.823 3.960 0.002 0.000 0.686 182 G C -2.828 171.330 174.900 -1.237 0.000 1.274 182 G CA -1.293 42.937 45.100 -1.450 0.000 0.849 182 G HN -0.112 nan 8.290 nan 0.000 0.595 183 P HA 0.155 nan 4.420 nan 0.000 0.263 183 P C 0.172 176.708 177.300 -1.273 0.000 1.175 183 P CA 0.578 62.879 63.100 -1.331 0.000 0.761 183 P CB 0.297 31.402 31.700 -0.991 0.000 0.794 184 Q N 1.769 120.631 119.800 -1.562 0.000 2.206 184 Q HA 0.204 4.545 4.340 0.002 0.000 0.265 184 Q C -0.665 175.244 176.000 -0.151 0.000 0.866 184 Q CA -0.256 55.124 55.803 -0.705 0.000 1.073 184 Q CB 0.102 28.320 28.738 -0.867 0.000 1.165 184 Q HN 0.576 nan 8.270 nan 0.000 0.465 185 W N 0.000 121.347 121.300 0.078 0.000 2.388 185 W HA 0.000 4.661 4.660 0.002 0.000 0.303 185 W CA 0.000 57.425 57.345 0.133 0.000 1.226 185 W CB 0.000 29.582 29.460 0.203 0.000 1.126 185 W HN 0.000 nan 8.180 nan 0.000 0.535