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 2gw4_1_D DATA FIRST_RESID 65 DATA SEQUENCE NRVFAKYPDH IPDYFKQSFP KGFSWERSLM FEDGGVCIAT NDITLKGDTF DATA SEQUENCE FNKVRFDGVN FPPNGPVMQK KTLKWEASTE KMYLRDGVLT GDITMALLLK DATA SEQUENCE GDVHYRCDFR TTYKSRQEGV KLPGYHFVDH CISILRHDKD YNEVKLYEHA DATA SEQUENCE VAHSGL 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 65 N HA 0.000 nan 4.740 nan 0.000 0.220 65 N C 0.000 175.618 175.510 0.180 0.000 1.280 65 N CA 0.000 53.257 53.050 0.346 0.000 0.885 65 N CB 0.000 38.693 38.487 0.343 0.000 1.341 66 R N 1.672 122.117 120.500 -0.091 0.000 2.377 66 R HA 0.161 4.501 4.340 0.000 0.000 0.207 66 R C 1.145 177.225 176.300 -0.366 0.000 1.075 66 R CA 0.686 56.476 56.100 -0.517 0.000 1.035 66 R CB -0.383 28.936 30.300 -1.634 0.000 0.857 66 R HN 0.451 nan 8.270 nan 0.000 0.475 67 V N -0.120 119.696 119.914 -0.163 0.000 2.490 67 V HA -0.147 3.973 4.120 0.000 0.000 0.250 67 V C 0.537 176.428 176.094 -0.338 0.000 1.061 67 V CA 1.230 63.394 62.300 -0.227 0.000 1.064 67 V CB -0.429 31.078 31.823 -0.527 0.000 0.670 67 V HN 0.154 nan 8.190 nan 0.000 0.461 68 F N 0.954 120.877 119.950 -0.044 0.000 2.626 68 F HA 0.602 5.129 4.527 0.000 0.000 0.353 68 F C 0.385 176.193 175.800 0.012 0.000 1.230 68 F CA 0.190 58.186 58.000 -0.007 0.000 1.298 68 F CB -0.093 38.890 39.000 -0.028 0.000 1.670 68 F HN 0.047 nan 8.300 nan 0.000 0.633 69 A N 1.886 124.792 122.820 0.144 0.000 2.488 69 A HA 0.438 4.758 4.320 0.000 0.000 0.295 69 A C -0.831 176.846 177.584 0.155 0.000 1.045 69 A CA -1.038 51.068 52.037 0.114 0.000 0.703 69 A CB 1.119 20.171 19.000 0.086 0.000 1.271 69 A HN 0.335 nan 8.150 nan 0.000 0.400 70 K N 2.480 122.928 120.400 0.080 0.000 2.315 70 K HA 0.327 4.647 4.320 0.000 0.000 0.291 70 K C -1.525 175.080 176.600 0.008 0.000 1.074 70 K CA 0.160 56.498 56.287 0.085 0.000 0.936 70 K CB 0.013 32.564 32.500 0.085 0.000 1.049 70 K HN 0.612 nan 8.250 nan 0.000 0.471 71 Y N 5.607 125.906 120.300 -0.001 0.000 2.326 71 Y HA 0.246 4.796 4.550 0.000 0.000 0.337 71 Y C -1.598 174.269 175.900 -0.054 0.000 1.023 71 Y CA -1.935 56.139 58.100 -0.044 0.000 1.143 71 Y CB 0.992 39.416 38.460 -0.062 0.000 1.183 71 Y HN 0.615 nan 8.280 nan 0.000 0.485 72 P HA 0.082 nan 4.420 nan 0.000 0.274 72 P C -0.282 177.010 177.300 -0.013 0.000 1.237 72 P CA -0.237 62.865 63.100 0.003 0.000 0.793 72 P CB 1.383 33.071 31.700 -0.021 0.000 0.977 73 D N -0.293 120.151 120.400 0.072 0.000 2.221 73 D HA -0.182 4.458 4.640 0.000 0.000 0.204 73 D C 1.643 177.978 176.300 0.060 0.000 0.982 73 D CA 1.446 55.486 54.000 0.066 0.000 0.857 73 D CB -0.538 40.315 40.800 0.089 0.000 0.934 73 D HN 0.605 nan 8.370 nan 0.000 0.475 74 H N -0.558 118.529 119.070 0.029 0.000 2.547 74 H HA 0.157 4.713 4.556 0.000 0.000 0.266 74 H C 0.328 175.659 175.328 0.006 0.000 0.988 74 H CA 0.102 56.161 56.048 0.018 0.000 1.147 74 H CB -0.065 29.712 29.762 0.025 0.000 1.365 74 H HN 0.126 nan 8.280 nan 0.000 0.589 75 I N 2.795 123.180 120.570 -0.310 0.000 2.410 75 I HA 0.276 4.446 4.170 0.000 0.000 0.286 75 I C -2.543 173.487 176.117 -0.144 0.000 1.009 75 I CA -2.354 58.795 61.300 -0.251 0.000 1.111 75 I CB 2.112 39.895 38.000 -0.362 0.000 1.262 75 I HN -0.173 nan 8.210 nan 0.000 0.443 76 P HA -0.061 nan 4.420 nan 0.000 0.262 76 P C -0.698 176.386 177.300 -0.360 0.000 1.182 76 P CA 0.091 63.076 63.100 -0.193 0.000 0.761 76 P CB 0.447 32.059 31.700 -0.147 0.000 0.795 77 D N 2.606 122.739 120.400 -0.444 0.000 2.479 77 D HA 0.022 4.662 4.640 0.000 0.000 0.218 77 D C 0.680 176.619 176.300 -0.602 0.000 1.131 77 D CA -0.445 53.080 54.000 -0.792 0.000 0.916 77 D CB -0.117 40.339 40.800 -0.573 0.000 1.022 77 D HN 0.317 nan 8.370 nan 0.000 0.515 78 Y N 3.582 123.343 120.300 -0.899 0.000 2.207 78 Y HA -0.255 4.295 4.550 0.000 0.000 0.287 78 Y C 1.079 176.381 175.900 -0.997 0.000 1.156 78 Y CA 1.784 59.312 58.100 -0.953 0.000 1.182 78 Y CB -0.099 37.616 38.460 -1.243 0.000 0.979 78 Y HN 0.332 nan 8.280 nan 0.000 0.521 79 F N -0.241 119.441 119.950 -0.446 0.000 2.149 79 F HA -0.011 4.516 4.527 0.000 0.000 0.294 79 F C 2.180 177.869 175.800 -0.184 0.000 1.095 79 F CA 1.205 58.896 58.000 -0.515 0.000 1.276 79 F CB -0.721 37.993 39.000 -0.478 0.000 1.023 79 F HN -0.216 nan 8.300 nan 0.000 0.480 80 K N 0.184 120.570 120.400 -0.024 0.000 2.365 80 K HA -0.102 4.218 4.320 0.000 0.000 0.199 80 K C 1.753 178.397 176.600 0.073 0.000 1.045 80 K CA 0.778 57.106 56.287 0.070 0.000 0.962 80 K CB -0.236 32.251 32.500 -0.022 0.000 0.759 80 K HN 0.429 nan 8.250 nan 0.000 0.469 81 Q N -0.119 119.615 119.800 -0.110 0.000 2.331 81 Q HA 0.048 4.388 4.340 0.000 0.000 0.203 81 Q C 1.005 176.906 176.000 -0.165 0.000 0.944 81 Q CA 0.494 56.210 55.803 -0.145 0.000 0.892 81 Q CB 0.425 29.005 28.738 -0.263 0.000 0.983 81 Q HN 0.061 nan 8.270 nan 0.000 0.482 82 S N 0.702 116.251 115.700 -0.251 0.000 2.851 82 S HA 0.101 4.571 4.470 0.000 0.000 0.227 82 S C -0.535 173.698 174.600 -0.612 0.000 0.958 82 S CA 0.351 58.285 58.200 -0.443 0.000 0.990 82 S CB -0.181 62.669 63.200 -0.583 0.000 0.790 82 S HN 0.123 nan 8.310 nan 0.000 0.509 83 F N 0.788 120.752 119.950 0.023 0.000 2.620 83 F HA 0.407 4.934 4.527 0.000 0.000 0.320 83 F C -1.736 174.080 175.800 0.027 0.000 1.069 83 F CA -2.152 55.893 58.000 0.075 0.000 0.953 83 F CB 0.973 40.054 39.000 0.134 0.000 1.322 83 F HN -0.213 nan 8.300 nan 0.000 0.479 84 P HA -0.054 nan 4.420 nan 0.000 0.233 84 P C 0.611 178.013 177.300 0.171 0.000 1.167 84 P CA 1.109 64.370 63.100 0.269 0.000 0.770 84 P CB 0.246 32.039 31.700 0.155 0.000 0.837 85 K N -0.191 120.219 120.400 0.017 0.000 2.211 85 K HA 0.111 4.431 4.320 0.000 0.000 0.203 85 K C 1.306 177.847 176.600 -0.098 0.000 1.050 85 K CA 0.870 57.138 56.287 -0.032 0.000 0.945 85 K CB -0.440 32.027 32.500 -0.055 0.000 0.732 85 K HN 0.272 nan 8.250 nan 0.000 0.451 86 G N 0.933 109.509 108.800 -0.373 0.000 2.685 86 G HA2 -0.164 3.796 3.960 0.000 0.000 0.387 86 G HA3 -0.164 3.796 3.960 0.000 0.000 0.387 86 G C -0.620 174.176 174.900 -0.173 0.000 1.324 86 G CA -0.325 44.483 45.100 -0.485 0.000 0.878 86 G HN 0.257 nan 8.290 nan 0.000 0.527 87 F N -1.562 118.265 119.950 -0.204 0.000 2.745 87 F HA 0.933 5.461 4.527 0.000 0.000 0.316 87 F C -0.067 175.793 175.800 0.100 0.000 1.155 87 F CA -0.508 57.479 58.000 -0.021 0.000 0.937 87 F CB 1.333 40.370 39.000 0.062 0.000 1.361 87 F HN 1.609 nan 8.300 nan 0.000 0.472 88 S N 0.353 116.142 115.700 0.148 0.000 2.627 88 S HA 0.841 5.311 4.470 0.000 0.000 0.283 88 S C -1.714 173.054 174.600 0.280 0.000 1.127 88 S CA -0.656 57.519 58.200 -0.042 0.000 0.863 88 S CB 2.196 65.356 63.200 -0.066 0.000 1.121 88 S HN 1.432 nan 8.310 nan 0.000 0.479 89 W N -0.038 121.295 121.300 0.054 0.000 3.107 89 W HA 0.753 5.413 4.660 0.000 0.000 0.331 89 W C -1.589 174.877 176.519 -0.088 0.000 1.204 89 W CA -0.770 56.582 57.345 0.012 0.000 1.184 89 W CB 0.873 30.341 29.460 0.013 0.000 1.421 89 W HN 0.747 nan 8.180 nan 0.000 0.544 90 E N 1.975 122.351 120.200 0.293 0.000 2.266 90 E HA 0.576 4.926 4.350 0.000 0.000 0.268 90 E C -1.241 175.453 176.600 0.156 0.000 0.879 90 E CA -1.117 55.381 56.400 0.163 0.000 0.762 90 E CB 3.576 33.286 29.700 0.017 0.000 1.199 90 E HN 0.395 nan 8.360 nan 0.000 0.422 91 R N 1.154 121.726 120.500 0.120 0.000 2.604 91 R HA 0.378 4.718 4.340 0.000 0.000 0.281 91 R C -1.454 174.747 176.300 -0.165 0.000 1.020 91 R CA -0.471 55.580 56.100 -0.081 0.000 0.899 91 R CB 1.680 31.880 30.300 -0.168 0.000 1.205 91 R HN 0.672 nan 8.270 nan 0.000 0.450 92 S N 3.838 119.411 115.700 -0.212 0.000 2.472 92 S HA 0.600 5.070 4.470 0.000 0.000 0.303 92 S C -0.869 173.560 174.600 -0.284 0.000 1.099 92 S CA -0.851 57.230 58.200 -0.199 0.000 1.077 92 S CB 1.539 64.665 63.200 -0.125 0.000 1.031 92 S HN 0.358 nan 8.310 nan 0.000 0.487 93 L N 3.031 124.095 121.223 -0.264 0.000 2.345 93 L HA 0.506 4.846 4.340 0.000 0.000 0.274 93 L C -0.323 176.428 176.870 -0.197 0.000 0.999 93 L CA -0.150 54.508 54.840 -0.304 0.000 0.849 93 L CB 1.344 43.253 42.059 -0.249 0.000 1.220 93 L HN 0.727 nan 8.230 nan 0.000 0.422 94 M N 3.964 123.441 119.600 -0.206 0.000 2.047 94 M HA 0.436 4.916 4.480 0.000 0.000 0.342 94 M C -0.925 175.264 176.300 -0.185 0.000 1.058 94 M CA -0.247 54.984 55.300 -0.116 0.000 0.991 94 M CB 0.664 33.228 32.600 -0.060 0.000 1.474 94 M HN 0.244 nan 8.290 nan 0.000 0.419 95 F N 1.310 121.270 119.950 0.016 0.000 2.389 95 F HA 0.112 4.639 4.527 0.000 0.000 0.337 95 F C 1.685 177.472 175.800 -0.022 0.000 1.112 95 F CA -0.355 57.623 58.000 -0.036 0.000 1.192 95 F CB 0.746 39.788 39.000 0.069 0.000 1.185 95 F HN 0.605 nan 8.300 nan 0.000 0.552 96 E N -0.031 120.230 120.200 0.102 0.000 2.333 96 E HA -0.208 4.142 4.350 0.000 0.000 0.198 96 E C 0.459 177.183 176.600 0.207 0.000 1.007 96 E CA 1.402 57.881 56.400 0.132 0.000 0.845 96 E CB -0.381 29.387 29.700 0.113 0.000 0.766 96 E HN 0.683 nan 8.360 nan 0.000 0.507 97 D N -0.622 119.975 120.400 0.328 0.000 2.388 97 D HA 0.145 4.785 4.640 0.000 0.000 0.221 97 D C 1.234 177.637 176.300 0.172 0.000 1.133 97 D CA 0.260 54.418 54.000 0.264 0.000 0.831 97 D CB 0.581 41.577 40.800 0.326 0.000 0.962 97 D HN 0.312 nan 8.370 nan 0.000 0.502 98 G N -0.606 108.274 108.800 0.135 0.000 2.238 98 G HA2 -0.159 3.801 3.960 0.000 0.000 0.217 98 G HA3 -0.159 3.801 3.960 0.000 0.000 0.217 98 G C 0.727 175.592 174.900 -0.060 0.000 0.996 98 G CA -0.163 44.962 45.100 0.042 0.000 0.632 98 G HN 0.752 nan 8.290 nan 0.000 0.503 99 G N -0.217 108.510 108.800 -0.121 0.000 2.380 99 G HA2 0.545 4.505 3.960 0.000 0.000 0.242 99 G HA3 0.545 4.505 3.960 0.000 0.000 0.242 99 G C -0.298 174.448 174.900 -0.257 0.000 1.298 99 G CA 0.710 45.372 45.100 -0.730 0.000 0.878 99 G HN 1.130 nan 8.290 nan 0.000 0.542 100 V N 2.026 121.732 119.914 -0.347 0.000 2.623 100 V HA 0.414 4.534 4.120 0.000 0.000 0.304 100 V C -0.280 175.785 176.094 -0.047 0.000 1.054 100 V CA -0.742 61.513 62.300 -0.075 0.000 0.882 100 V CB 1.625 33.398 31.823 -0.083 0.000 1.002 100 V HN 0.962 nan 8.190 nan 0.000 0.424 101 C N 5.444 124.766 119.300 0.038 0.000 2.707 101 C HA 0.733 5.193 4.460 0.000 0.000 0.313 101 C C -0.275 174.566 174.990 -0.249 0.000 1.209 101 C CA -0.776 58.182 59.018 -0.100 0.000 1.635 101 C CB 1.488 29.206 27.740 -0.036 0.000 2.206 101 C HN 0.757 nan 8.230 nan 0.000 0.485 102 I N 2.162 122.512 120.570 -0.367 0.000 2.466 102 I HA 0.634 4.804 4.170 0.000 0.000 0.289 102 I C -0.045 175.840 176.117 -0.386 0.000 1.026 102 I CA -0.059 61.068 61.300 -0.288 0.000 1.078 102 I CB 1.565 39.461 38.000 -0.173 0.000 1.249 102 I HN 0.794 nan 8.210 nan 0.000 0.429 103 A N 3.981 126.662 122.820 -0.231 0.000 2.386 103 A HA 0.927 5.247 4.320 0.000 0.000 0.311 103 A C -0.461 177.100 177.584 -0.038 0.000 1.068 103 A CA -0.509 51.476 52.037 -0.086 0.000 0.743 103 A CB 1.770 20.868 19.000 0.163 0.000 1.258 103 A HN 0.671 nan 8.150 nan 0.000 0.429 104 T N -0.575 113.824 114.554 -0.258 0.000 2.903 104 T HA 0.733 5.083 4.350 0.000 0.000 0.299 104 T C -1.119 173.076 174.700 -0.842 0.000 1.093 104 T CA -0.814 60.976 62.100 -0.516 0.000 1.002 104 T CB 1.826 70.527 68.868 -0.277 0.000 1.127 104 T HN 0.718 nan 8.240 nan 0.000 0.488 105 N N 0.748 118.721 118.700 -1.212 0.000 2.369 105 N HA 0.388 5.128 4.740 0.000 0.000 0.287 105 N C -2.425 172.661 175.510 -0.706 0.000 1.067 105 N CA -0.441 52.005 53.050 -1.006 0.000 0.888 105 N CB 2.468 40.120 38.487 -1.392 0.000 1.616 105 N HN 0.852 nan 8.380 nan 0.000 0.482 106 D N 3.054 123.224 120.400 -0.385 0.000 2.392 106 D HA 0.425 5.066 4.640 0.000 0.000 0.228 106 D C -0.501 175.687 176.300 -0.186 0.000 1.074 106 D CA -0.241 53.604 54.000 -0.258 0.000 0.838 106 D CB 0.567 41.277 40.800 -0.150 0.000 1.067 106 D HN 0.472 nan 8.370 nan 0.000 0.511 107 I N 3.552 123.974 120.570 -0.248 0.000 2.336 107 I HA 0.322 4.492 4.170 0.000 0.000 0.292 107 I C 0.633 176.820 176.117 0.117 0.000 0.991 107 I CA -0.409 60.843 61.300 -0.081 0.000 1.227 107 I CB 1.581 39.413 38.000 -0.281 0.000 1.366 107 I HN 0.381 nan 8.210 nan 0.000 0.466 108 T N 3.827 118.562 114.554 0.302 0.000 2.888 108 T HA 0.778 5.128 4.350 0.000 0.000 0.288 108 T C -0.870 174.163 174.700 0.554 0.000 1.063 108 T CA -0.878 61.438 62.100 0.361 0.000 1.010 108 T CB 2.234 71.224 68.868 0.202 0.000 1.214 108 T HN 0.319 nan 8.240 nan 0.000 0.533 109 L N 0.192 121.691 121.223 0.459 0.000 2.410 109 L HA 0.788 5.128 4.340 0.000 0.000 0.270 109 L C -1.028 175.972 176.870 0.216 0.000 0.983 109 L CA -0.573 54.457 54.840 0.318 0.000 0.822 109 L CB 1.881 44.096 42.059 0.259 0.000 1.285 109 L HN 0.942 nan 8.230 nan 0.000 0.409 110 K N 4.195 124.726 120.400 0.218 0.000 2.601 110 K HA 0.635 4.955 4.320 0.000 0.000 0.249 110 K C 0.266 176.931 176.600 0.108 0.000 0.966 110 K CA 0.166 56.553 56.287 0.167 0.000 0.827 110 K CB 1.195 33.816 32.500 0.202 0.000 1.178 110 K HN 0.990 nan 8.250 nan 0.000 0.437 111 G N 3.612 112.433 108.800 0.034 0.000 2.561 111 G HA2 -0.286 3.674 3.960 0.000 0.000 0.289 111 G HA3 -0.286 3.674 3.960 0.000 0.000 0.289 111 G C -0.117 174.735 174.900 -0.080 0.000 1.169 111 G CA 0.434 45.532 45.100 -0.004 0.000 0.980 111 G HN 0.713 nan 8.290 nan 0.000 0.550 112 D N 1.443 121.784 120.400 -0.099 0.000 2.559 112 D HA 0.353 4.993 4.640 0.000 0.000 0.234 112 D C 0.187 176.334 176.300 -0.255 0.000 1.226 112 D CA 0.590 54.477 54.000 -0.188 0.000 0.830 112 D CB 0.542 41.276 40.800 -0.110 0.000 1.028 112 D HN 0.312 nan 8.370 nan 0.000 0.492 113 T N 0.536 114.947 114.554 -0.238 0.000 2.792 113 T HA 0.373 4.723 4.350 0.000 0.000 0.280 113 T C -0.082 174.435 174.700 -0.304 0.000 0.990 113 T CA -0.465 61.469 62.100 -0.277 0.000 0.960 113 T CB 1.091 69.786 68.868 -0.289 0.000 0.939 113 T HN -0.140 nan 8.240 nan 0.000 0.439 114 F N 2.554 122.447 119.950 -0.096 0.000 2.410 114 F HA 0.522 5.049 4.527 0.000 0.000 0.348 114 F C 0.043 175.769 175.800 -0.124 0.000 1.106 114 F CA -0.764 57.250 58.000 0.023 0.000 1.163 114 F CB 0.634 39.709 39.000 0.123 0.000 1.129 114 F HN 0.465 nan 8.300 nan 0.000 0.516 115 F N 2.470 122.586 119.950 0.276 0.000 2.443 115 F HA 0.380 4.907 4.527 0.000 0.000 0.335 115 F C 0.129 176.009 175.800 0.134 0.000 1.104 115 F CA -0.723 57.375 58.000 0.162 0.000 1.013 115 F CB 1.154 40.217 39.000 0.104 0.000 1.136 115 F HN 0.374 nan 8.300 nan 0.000 0.470 116 N N 2.650 121.488 118.700 0.230 0.000 2.399 116 N HA 0.192 4.932 4.740 0.000 0.000 0.280 116 N C -1.271 174.282 175.510 0.072 0.000 1.008 116 N CA -0.792 52.326 53.050 0.113 0.000 0.894 116 N CB 2.278 40.820 38.487 0.091 0.000 1.273 116 N HN 0.317 nan 8.380 nan 0.000 0.486 117 K N 2.495 122.896 120.400 0.001 0.000 2.347 117 K HA 0.318 4.638 4.320 0.000 0.000 0.262 117 K C -1.248 175.295 176.600 -0.095 0.000 1.052 117 K CA -0.424 55.849 56.287 -0.022 0.000 0.946 117 K CB 0.317 32.798 32.500 -0.031 0.000 1.220 117 K HN 0.209 nan 8.250 nan 0.000 0.450 118 V N 4.381 124.260 119.914 -0.059 0.000 2.547 118 V HA 0.581 4.701 4.120 0.000 0.000 0.299 118 V C -0.165 175.915 176.094 -0.023 0.000 1.040 118 V CA -0.951 61.299 62.300 -0.083 0.000 0.913 118 V CB 1.642 33.461 31.823 -0.008 0.000 0.992 118 V HN 0.685 nan 8.190 nan 0.000 0.449 119 R N 2.845 123.324 120.500 -0.034 0.000 2.621 119 R HA 0.635 4.975 4.340 0.000 0.000 0.292 119 R C -2.202 174.163 176.300 0.108 0.000 0.969 119 R CA -0.538 55.578 56.100 0.026 0.000 0.887 119 R CB 1.727 32.009 30.300 -0.030 0.000 1.180 119 R HN 0.619 nan 8.270 nan 0.000 0.450 120 F N 3.522 123.478 119.950 0.010 0.000 2.562 120 F HA 0.440 4.967 4.527 0.000 0.000 0.319 120 F C -1.406 174.428 175.800 0.057 0.000 1.154 120 F CA -0.606 57.423 58.000 0.047 0.000 0.931 120 F CB 1.771 40.816 39.000 0.075 0.000 1.198 120 F HN 0.478 nan 8.300 nan 0.000 0.444 121 D N 3.905 124.230 120.400 -0.124 0.000 2.649 121 D HA 0.548 5.188 4.640 0.000 0.000 0.249 121 D C -0.712 175.564 176.300 -0.040 0.000 1.112 121 D CA -0.445 53.564 54.000 0.016 0.000 0.850 121 D CB 2.350 43.138 40.800 -0.020 0.000 1.399 121 D HN 0.780 nan 8.370 nan 0.000 0.503 122 G N 0.241 109.153 108.800 0.187 0.000 2.617 122 G HA2 0.618 4.578 3.960 0.000 0.000 0.306 122 G HA3 0.618 4.578 3.960 0.000 0.000 0.306 122 G C -0.501 174.517 174.900 0.195 0.000 1.360 122 G CA -0.588 44.674 45.100 0.269 0.000 0.983 122 G HN 0.351 nan 8.290 nan 0.000 0.496 123 V N -0.667 119.259 119.914 0.020 0.000 3.181 123 V HA 0.666 4.786 4.120 0.000 0.000 0.308 123 V C 0.489 176.472 176.094 -0.184 0.000 1.214 123 V CA -0.939 61.352 62.300 -0.015 0.000 1.053 123 V CB 1.323 33.135 31.823 -0.019 0.000 1.069 123 V HN 0.992 nan 8.190 nan 0.000 0.441 124 N N -0.843 117.810 118.700 -0.079 0.000 2.741 124 N HA -0.185 4.556 4.740 0.000 0.000 0.251 124 N C -0.945 174.496 175.510 -0.115 0.000 1.112 124 N CA 0.746 53.740 53.050 -0.092 0.000 0.750 124 N CB -1.079 37.343 38.487 -0.109 0.000 1.119 124 N HN 0.614 nan 8.380 nan 0.000 0.561 125 F N 1.298 121.262 119.950 0.024 0.000 2.438 125 F HA 0.287 4.814 4.527 0.000 0.000 0.356 125 F C -1.518 174.278 175.800 -0.007 0.000 1.099 125 F CA -1.881 56.120 58.000 0.001 0.000 1.185 125 F CB 0.339 39.315 39.000 -0.042 0.000 1.115 125 F HN -0.168 nan 8.300 nan 0.000 0.526 126 P HA 0.024 nan 4.420 nan 0.000 0.267 126 P C -1.798 175.540 177.300 0.063 0.000 1.205 126 P CA -0.903 62.253 63.100 0.092 0.000 0.765 126 P CB 0.295 32.036 31.700 0.069 0.000 0.828 127 P HA -0.176 nan 4.420 nan 0.000 0.219 127 P C 0.197 177.485 177.300 -0.019 0.000 1.146 127 P CA 1.641 64.747 63.100 0.010 0.000 0.808 127 P CB 0.089 31.794 31.700 0.010 0.000 0.779 128 N N -0.732 117.956 118.700 -0.020 0.000 2.235 128 N HA 0.178 4.918 4.740 0.000 0.000 0.209 128 N C 1.050 176.521 175.510 -0.065 0.000 1.122 128 N CA -0.276 52.749 53.050 -0.041 0.000 0.845 128 N CB 0.254 38.724 38.487 -0.028 0.000 1.004 128 N HN 0.102 nan 8.380 nan 0.000 0.499 129 G N 1.411 110.171 108.800 -0.068 0.000 2.634 129 G HA2 0.092 4.052 3.960 0.000 0.000 0.255 129 G HA3 0.092 4.052 3.960 0.000 0.000 0.255 129 G C -1.210 173.561 174.900 -0.216 0.000 1.205 129 G CA -0.913 44.115 45.100 -0.120 0.000 0.884 129 G HN -0.063 nan 8.290 nan 0.000 0.549 130 P HA -0.094 nan 4.420 nan 0.000 0.220 130 P C 1.809 178.874 177.300 -0.391 0.000 1.148 130 P CA 0.662 63.526 63.100 -0.394 0.000 0.803 130 P CB 0.193 31.548 31.700 -0.576 0.000 0.782 131 V N 0.070 119.718 119.914 -0.444 0.000 2.302 131 V HA -0.157 3.963 4.120 0.000 0.000 0.243 131 V C 2.630 178.471 176.094 -0.422 0.000 1.036 131 V CA 1.647 63.637 62.300 -0.515 0.000 1.020 131 V CB -1.040 30.239 31.823 -0.906 0.000 0.657 131 V HN 0.009 nan 8.190 nan 0.000 0.453 132 M N -0.496 118.907 119.600 -0.329 0.000 2.476 132 M HA -0.019 4.461 4.480 0.000 0.000 0.262 132 M C 1.709 177.906 176.300 -0.171 0.000 1.079 132 M CA 1.151 56.320 55.300 -0.218 0.000 1.104 132 M CB -0.879 31.649 32.600 -0.120 0.000 1.409 132 M HN 0.328 nan 8.290 nan 0.000 0.467 133 Q N 0.460 120.152 119.800 -0.179 0.000 2.280 133 Q HA 0.138 4.478 4.340 0.000 0.000 0.201 133 Q C -0.138 175.769 176.000 -0.155 0.000 0.890 133 Q CA 0.006 55.724 55.803 -0.142 0.000 0.947 133 Q CB 0.247 28.910 28.738 -0.124 0.000 1.081 133 Q HN 0.438 nan 8.270 nan 0.000 0.502 134 K N 1.000 121.278 120.400 -0.204 0.000 3.419 134 K HA -0.165 4.155 4.320 0.000 0.000 0.272 134 K C 0.189 176.680 176.600 -0.181 0.000 0.973 134 K CA 0.299 56.456 56.287 -0.216 0.000 0.749 134 K CB -0.465 31.927 32.500 -0.181 0.000 1.403 134 K HN -0.018 nan 8.250 nan 0.000 0.456 135 K N -0.033 120.247 120.400 -0.201 0.000 2.399 135 K HA 0.027 4.347 4.320 0.000 0.000 0.204 135 K C 0.641 177.135 176.600 -0.177 0.000 1.023 135 K CA 0.396 56.582 56.287 -0.167 0.000 1.127 135 K CB 0.759 33.158 32.500 -0.167 0.000 0.856 135 K HN 0.548 nan 8.250 nan 0.000 0.514 136 T N -2.076 112.352 114.554 -0.210 0.000 2.909 136 T HA 0.433 4.783 4.350 0.000 0.000 0.289 136 T C 1.279 175.884 174.700 -0.159 0.000 1.005 136 T CA -0.598 61.379 62.100 -0.206 0.000 1.084 136 T CB 1.265 69.971 68.868 -0.270 0.000 0.975 136 T HN -0.028 nan 8.240 nan 0.000 0.509 137 L N 0.809 121.954 121.223 -0.129 0.000 2.467 137 L HA 0.421 4.761 4.340 0.000 0.000 0.213 137 L C 0.853 177.699 176.870 -0.040 0.000 1.053 137 L CA -0.018 54.784 54.840 -0.063 0.000 0.847 137 L CB -0.025 42.008 42.059 -0.044 0.000 1.075 137 L HN 0.894 nan 8.230 nan 0.000 0.479 138 K N -1.974 118.382 120.400 -0.074 0.000 2.772 138 K HA 0.160 4.480 4.320 0.000 0.000 0.292 138 K C -2.178 174.406 176.600 -0.027 0.000 1.049 138 K CA -0.866 55.412 56.287 -0.015 0.000 0.846 138 K CB 0.247 32.798 32.500 0.086 0.000 1.514 138 K HN -0.202 nan 8.250 nan 0.000 0.373 139 W N 1.722 123.077 121.300 0.091 0.000 2.376 139 W HA 0.308 4.968 4.660 0.000 0.000 0.322 139 W C 0.355 176.921 176.519 0.078 0.000 1.160 139 W CA -0.259 57.135 57.345 0.082 0.000 1.218 139 W CB 1.132 30.624 29.460 0.052 0.000 1.205 139 W HN 0.340 nan 8.180 nan 0.000 0.559 140 E N 1.344 121.758 120.200 0.357 0.000 2.371 140 E HA 0.361 4.711 4.350 0.000 0.000 0.257 140 E C 0.224 176.927 176.600 0.172 0.000 1.134 140 E CA -0.245 56.291 56.400 0.228 0.000 0.919 140 E CB 0.699 30.508 29.700 0.181 0.000 1.025 140 E HN 0.497 nan 8.360 nan 0.000 0.438 141 A N 1.181 124.071 122.820 0.117 0.000 2.429 141 A HA 0.332 4.652 4.320 0.000 0.000 0.242 141 A C 0.316 177.923 177.584 0.039 0.000 1.088 141 A CA 0.364 52.449 52.037 0.080 0.000 0.784 141 A CB 0.155 19.192 19.000 0.061 0.000 1.038 141 A HN 0.614 nan 8.150 nan 0.000 0.501 142 S N -1.114 114.603 115.700 0.027 0.000 2.656 142 S HA 0.779 5.249 4.470 0.000 0.000 0.273 142 S C -0.778 173.848 174.600 0.045 0.000 1.168 142 S CA -0.466 57.732 58.200 -0.003 0.000 0.817 142 S CB 1.609 64.748 63.200 -0.102 0.000 1.146 142 S HN 0.869 nan 8.310 nan 0.000 0.475 143 T N 1.317 115.894 114.554 0.039 0.000 2.906 143 T HA 0.441 4.791 4.350 0.000 0.000 0.302 143 T C -1.024 173.730 174.700 0.090 0.000 1.002 143 T CA -0.422 61.726 62.100 0.080 0.000 0.988 143 T CB 1.212 70.126 68.868 0.078 0.000 0.972 143 T HN 0.702 nan 8.240 nan 0.000 0.447 144 E N 2.585 122.851 120.200 0.111 0.000 2.289 144 E HA 0.293 4.643 4.350 0.000 0.000 0.278 144 E C -0.703 175.886 176.600 -0.018 0.000 1.032 144 E CA -0.742 55.697 56.400 0.066 0.000 0.854 144 E CB 0.515 30.302 29.700 0.146 0.000 1.046 144 E HN 0.142 nan 8.360 nan 0.000 0.409 145 K N 4.309 124.679 120.400 -0.050 0.000 2.264 145 K HA 0.287 4.607 4.320 0.000 0.000 0.277 145 K C -0.515 175.880 176.600 -0.341 0.000 1.067 145 K CA -0.164 55.963 56.287 -0.267 0.000 0.900 145 K CB 0.936 33.372 32.500 -0.106 0.000 1.124 145 K HN 0.470 nan 8.250 nan 0.000 0.469 146 M N 4.715 123.892 119.600 -0.704 0.000 2.157 146 M HA 0.350 4.830 4.480 0.000 0.000 0.354 146 M C -0.744 175.252 176.300 -0.507 0.000 1.170 146 M CA -0.736 54.214 55.300 -0.583 0.000 1.060 146 M CB 0.559 32.566 32.600 -0.988 0.000 1.615 146 M HN 0.621 nan 8.290 nan 0.000 0.460 147 Y N 0.897 120.953 120.300 -0.408 0.000 2.725 147 Y HA 0.690 5.240 4.550 0.000 0.000 0.333 147 Y C -2.015 173.826 175.900 -0.098 0.000 1.242 147 Y CA -1.674 56.298 58.100 -0.213 0.000 1.059 147 Y CB 0.849 39.273 38.460 -0.060 0.000 1.306 147 Y HN 0.521 nan 8.280 nan 0.000 0.454 148 L N 2.901 124.088 121.223 -0.059 0.000 2.289 148 L HA 0.647 4.987 4.340 0.000 0.000 0.285 148 L C -0.238 176.552 176.870 -0.133 0.000 1.049 148 L CA -0.745 54.004 54.840 -0.153 0.000 0.804 148 L CB 1.311 43.339 42.059 -0.052 0.000 1.195 148 L HN 0.631 nan 8.230 nan 0.000 0.428 149 R N 2.396 122.769 120.500 -0.210 0.000 2.371 149 R HA 0.172 4.512 4.340 0.000 0.000 0.312 149 R C -0.763 175.499 176.300 -0.063 0.000 0.980 149 R CA -0.737 55.298 56.100 -0.110 0.000 0.867 149 R CB 1.092 31.286 30.300 -0.177 0.000 1.163 149 R HN 0.621 nan 8.270 nan 0.000 0.492 150 D N 2.200 122.589 120.400 -0.017 0.000 2.708 150 D HA -0.186 4.454 4.640 0.000 0.000 0.236 150 D C 0.889 177.175 176.300 -0.024 0.000 1.146 150 D CA 1.908 55.900 54.000 -0.013 0.000 0.662 150 D CB -0.870 39.923 40.800 -0.012 0.000 1.059 150 D HN 1.030 nan 8.370 nan 0.000 0.428 151 G N -2.107 106.675 108.800 -0.030 0.000 2.184 151 G HA2 -0.265 3.695 3.960 0.000 0.000 0.264 151 G HA3 -0.265 3.695 3.960 0.000 0.000 0.264 151 G C 0.354 175.219 174.900 -0.057 0.000 0.975 151 G CA 0.378 45.458 45.100 -0.033 0.000 0.642 151 G HN 0.973 nan 8.290 nan 0.000 0.536 152 V N 1.442 121.305 119.914 -0.085 0.000 2.398 152 V HA 0.629 4.750 4.120 0.000 0.000 0.286 152 V C 0.606 176.587 176.094 -0.188 0.000 1.026 152 V CA -0.944 61.292 62.300 -0.106 0.000 0.868 152 V CB 1.685 33.466 31.823 -0.070 0.000 0.982 152 V HN 0.424 nan 8.190 nan 0.000 0.443 153 L N 5.558 126.625 121.223 -0.260 0.000 2.513 153 L HA 0.355 4.695 4.340 0.000 0.000 0.272 153 L C 0.294 177.092 176.870 -0.121 0.000 1.187 153 L CA 1.435 56.090 54.840 -0.309 0.000 0.895 153 L CB 0.416 42.092 42.059 -0.639 0.000 1.147 153 L HN 0.839 nan 8.230 nan 0.000 0.483 154 T N 3.890 118.293 114.554 -0.252 0.000 2.876 154 T HA 0.737 5.087 4.350 0.000 0.000 0.289 154 T C -0.158 174.443 174.700 -0.166 0.000 1.014 154 T CA -0.332 61.612 62.100 -0.260 0.000 0.986 154 T CB 1.680 70.205 68.868 -0.572 0.000 1.021 154 T HN 0.815 nan 8.240 nan 0.000 0.458 155 G N 1.618 110.434 108.800 0.027 0.000 2.644 155 G HA2 0.582 4.542 3.960 0.000 0.000 0.300 155 G HA3 0.582 4.542 3.960 0.000 0.000 0.300 155 G C -1.388 173.558 174.900 0.077 0.000 1.395 155 G CA -0.585 44.571 45.100 0.094 0.000 0.964 155 G HN 0.531 nan 8.290 nan 0.000 0.511 156 D N 1.447 121.925 120.400 0.130 0.000 2.192 156 D HA 0.596 5.237 4.640 0.000 0.000 0.246 156 D C 0.062 176.396 176.300 0.057 0.000 1.042 156 D CA 0.075 54.146 54.000 0.117 0.000 0.847 156 D CB 2.308 43.215 40.800 0.178 0.000 1.186 156 D HN 0.293 nan 8.370 nan 0.000 0.461 157 I N 0.357 120.940 120.570 0.022 0.000 2.686 157 I HA 0.199 4.369 4.170 0.000 0.000 0.295 157 I C -0.153 175.889 176.117 -0.127 0.000 1.114 157 I CA -0.798 60.456 61.300 -0.076 0.000 1.038 157 I CB 2.415 40.283 38.000 -0.220 0.000 1.238 157 I HN -0.010 nan 8.210 nan 0.000 0.420 158 T N 6.455 120.942 114.554 -0.112 0.000 2.875 158 T HA 0.411 4.761 4.350 0.000 0.000 0.307 158 T C 0.100 174.701 174.700 -0.166 0.000 1.013 158 T CA -0.332 61.706 62.100 -0.102 0.000 0.970 158 T CB -0.108 68.730 68.868 -0.051 0.000 0.986 158 T HN 0.247 nan 8.240 nan 0.000 0.536 159 M N 2.558 122.009 119.600 -0.248 0.000 2.528 159 M HA 0.766 5.246 4.480 0.000 0.000 0.318 159 M C -0.043 176.290 176.300 0.055 0.000 1.195 159 M CA -0.890 54.258 55.300 -0.254 0.000 1.000 159 M CB 1.619 33.749 32.600 -0.783 0.000 1.615 159 M HN 0.544 nan 8.290 nan 0.000 0.469 160 A N 2.760 125.738 122.820 0.263 0.000 2.459 160 A HA 0.743 5.063 4.320 0.000 0.000 0.296 160 A C -1.457 176.352 177.584 0.374 0.000 1.039 160 A CA -0.661 51.553 52.037 0.296 0.000 0.698 160 A CB 1.302 20.410 19.000 0.180 0.000 1.261 160 A HN 0.800 nan 8.150 nan 0.000 0.405 161 L N 2.347 123.675 121.223 0.176 0.000 2.289 161 L HA 0.460 4.800 4.340 0.000 0.000 0.285 161 L C -0.303 176.594 176.870 0.046 0.000 1.049 161 L CA -0.866 53.934 54.840 -0.066 0.000 0.804 161 L CB 1.535 43.439 42.059 -0.258 0.000 1.195 161 L HN 0.745 nan 8.230 nan 0.000 0.428 162 L N 4.907 126.105 121.223 -0.043 0.000 2.331 162 L HA 0.439 4.779 4.340 0.000 0.000 0.278 162 L C -0.603 176.150 176.870 -0.195 0.000 1.106 162 L CA 0.420 55.109 54.840 -0.252 0.000 0.824 162 L CB 0.583 42.552 42.059 -0.151 0.000 1.142 162 L HN 0.401 nan 8.230 nan 0.000 0.443 163 L N 3.885 124.974 121.223 -0.222 0.000 2.304 163 L HA 0.528 4.868 4.340 0.000 0.000 0.268 163 L C 0.264 177.054 176.870 -0.133 0.000 1.010 163 L CA -1.244 53.502 54.840 -0.157 0.000 0.813 163 L CB 1.256 43.230 42.059 -0.141 0.000 1.315 163 L HN 0.537 nan 8.230 nan 0.000 0.445 164 K N 0.335 120.671 120.400 -0.106 0.000 2.414 164 K HA 0.269 4.589 4.320 0.000 0.000 0.272 164 K C 0.773 177.330 176.600 -0.072 0.000 0.993 164 K CA 0.828 57.069 56.287 -0.076 0.000 0.964 164 K CB 0.338 32.799 32.500 -0.066 0.000 0.925 164 K HN 0.899 nan 8.250 nan 0.000 0.487 165 G N 1.936 110.704 108.800 -0.053 0.000 2.157 165 G HA2 -0.287 3.673 3.960 0.000 0.000 0.239 165 G HA3 -0.287 3.673 3.960 0.000 0.000 0.239 165 G C -0.029 174.846 174.900 -0.041 0.000 0.982 165 G CA 0.161 45.236 45.100 -0.042 0.000 0.650 165 G HN 0.902 nan 8.290 nan 0.000 0.527 166 D N -1.637 118.728 120.400 -0.059 0.000 2.705 166 D HA -0.011 4.629 4.640 0.000 0.000 0.240 166 D C 0.319 176.583 176.300 -0.061 0.000 1.137 166 D CA 1.972 55.936 54.000 -0.060 0.000 0.677 166 D CB -1.207 39.585 40.800 -0.014 0.000 1.049 166 D HN 1.834 nan 8.370 nan 0.000 0.427 167 V N -2.024 117.815 119.914 -0.125 0.000 3.130 167 V HA 0.854 4.974 4.120 0.000 0.000 0.310 167 V C -0.150 175.819 176.094 -0.208 0.000 1.158 167 V CA -0.943 61.318 62.300 -0.066 0.000 1.029 167 V CB 2.124 33.943 31.823 -0.007 0.000 1.057 167 V HN 0.193 nan 8.190 nan 0.000 0.436 168 H N 0.631 119.745 119.070 0.073 0.000 2.573 168 H HA 0.668 5.224 4.556 0.000 0.000 0.351 168 H C -1.590 173.852 175.328 0.189 0.000 1.163 168 H CA -0.275 55.838 56.048 0.108 0.000 1.205 168 H CB 1.939 31.754 29.762 0.089 0.000 1.605 168 H HN 0.882 nan 8.280 nan 0.000 0.525 169 Y N 2.333 122.726 120.300 0.155 0.000 2.363 169 Y HA 0.366 4.916 4.550 0.000 0.000 0.325 169 Y C -0.724 175.302 175.900 0.210 0.000 0.984 169 Y CA -1.061 57.127 58.100 0.147 0.000 1.248 169 Y CB 0.550 39.061 38.460 0.084 0.000 1.116 169 Y HN 0.456 nan 8.280 nan 0.000 0.470 170 R N 4.020 124.538 120.500 0.029 0.000 2.490 170 R HA 0.412 4.752 4.340 0.000 0.000 0.278 170 R C -1.108 175.093 176.300 -0.165 0.000 1.069 170 R CA -0.228 55.854 56.100 -0.030 0.000 1.080 170 R CB 1.341 31.650 30.300 0.016 0.000 1.030 170 R HN 0.753 nan 8.270 nan 0.000 0.491 171 C N 2.188 121.423 119.300 -0.107 0.000 2.701 171 C HA 0.345 4.806 4.460 0.000 0.000 0.336 171 C C -1.436 173.477 174.990 -0.129 0.000 1.123 171 C CA -0.718 58.152 59.018 -0.247 0.000 1.326 171 C CB 1.453 28.972 27.740 -0.369 0.000 1.833 171 C HN 0.697 nan 8.230 nan 0.000 0.473 172 D N 3.724 124.071 120.400 -0.089 0.000 2.233 172 D HA 0.444 5.084 4.640 0.000 0.000 0.240 172 D C -0.656 175.734 176.300 0.150 0.000 1.074 172 D CA 0.309 54.307 54.000 -0.004 0.000 0.838 172 D CB 0.943 41.734 40.800 -0.014 0.000 1.124 172 D HN 0.506 nan 8.370 nan 0.000 0.475 173 F N 1.300 121.140 119.950 -0.182 0.000 2.450 173 F HA 0.448 4.976 4.527 0.000 0.000 0.332 173 F C 0.904 176.621 175.800 -0.138 0.000 1.093 173 F CA -1.039 56.844 58.000 -0.194 0.000 1.003 173 F CB 1.922 40.773 39.000 -0.248 0.000 1.151 173 F HN -0.035 nan 8.300 nan 0.000 0.474 174 R N 2.079 122.575 120.500 -0.008 0.000 2.502 174 R HA 0.405 4.745 4.340 0.000 0.000 0.298 174 R C -1.810 174.403 176.300 -0.144 0.000 1.018 174 R CA -0.314 55.761 56.100 -0.042 0.000 0.899 174 R CB 1.762 32.042 30.300 -0.035 0.000 1.181 174 R HN 0.644 nan 8.270 nan 0.000 0.444 175 T N 2.962 117.401 114.554 -0.192 0.000 2.829 175 T HA 0.395 4.745 4.350 0.000 0.000 0.280 175 T C -0.541 173.902 174.700 -0.428 0.000 0.999 175 T CA -0.629 61.242 62.100 -0.381 0.000 0.983 175 T CB 1.687 70.171 68.868 -0.641 0.000 0.968 175 T HN 0.643 nan 8.240 nan 0.000 0.446 176 T N 0.679 115.014 114.554 -0.365 0.000 2.823 176 T HA 0.682 5.032 4.350 0.000 0.000 0.279 176 T C -1.177 173.400 174.700 -0.205 0.000 0.998 176 T CA -0.790 61.173 62.100 -0.228 0.000 0.994 176 T CB 0.603 69.415 68.868 -0.094 0.000 0.960 176 T HN 0.453 nan 8.240 nan 0.000 0.448 177 Y N 0.994 121.377 120.300 0.139 0.000 2.364 177 Y HA 0.610 5.160 4.550 0.000 0.000 0.340 177 Y C 0.316 176.380 175.900 0.273 0.000 0.975 177 Y CA -1.136 57.167 58.100 0.337 0.000 1.089 177 Y CB 2.060 40.765 38.460 0.409 0.000 1.192 177 Y HN 0.547 nan 8.280 nan 0.000 0.454 178 K N 1.813 122.540 120.400 0.546 0.000 2.579 178 K HA 0.401 4.721 4.320 0.000 0.000 0.250 178 K C -0.667 176.173 176.600 0.400 0.000 0.952 178 K CA -0.558 55.966 56.287 0.395 0.000 0.857 178 K CB 2.034 34.664 32.500 0.218 0.000 1.123 178 K HN 0.567 nan 8.250 nan 0.000 0.433 179 S N 1.669 117.561 115.700 0.320 0.000 2.601 179 S HA 0.227 4.698 4.470 0.000 0.000 0.271 179 S C 0.676 175.279 174.600 0.006 0.000 1.305 179 S CA -0.373 57.840 58.200 0.021 0.000 1.022 179 S CB 0.662 63.571 63.200 -0.486 0.000 0.940 179 S HN 0.628 nan 8.310 nan 0.000 0.525 180 R N 0.968 121.445 120.500 -0.039 0.000 2.334 180 R HA 0.172 4.512 4.340 0.000 0.000 0.212 180 R C -0.100 176.154 176.300 -0.076 0.000 0.897 180 R CA -0.119 55.957 56.100 -0.040 0.000 1.056 180 R CB 0.223 30.505 30.300 -0.031 0.000 1.046 180 R HN 0.531 nan 8.270 nan 0.000 0.513 181 Q N 1.704 121.423 119.800 -0.134 0.000 2.286 181 Q HA 0.065 4.405 4.340 0.000 0.000 0.257 181 Q C -0.997 174.934 176.000 -0.114 0.000 0.941 181 Q CA 0.128 55.851 55.803 -0.133 0.000 0.912 181 Q CB 1.013 29.638 28.738 -0.188 0.000 1.192 181 Q HN -0.076 nan 8.270 nan 0.000 0.410 182 E N 1.441 121.595 120.200 -0.076 0.000 2.366 182 E HA 0.465 4.815 4.350 0.000 0.000 0.266 182 E C 0.664 177.224 176.600 -0.067 0.000 1.051 182 E CA 0.858 57.222 56.400 -0.060 0.000 0.884 182 E CB 0.720 30.397 29.700 -0.039 0.000 1.006 182 E HN 0.799 nan 8.360 nan 0.000 0.417 183 G N 1.035 109.801 108.800 -0.056 0.000 2.153 183 G HA2 -0.272 3.689 3.960 0.000 0.000 0.252 183 G HA3 -0.272 3.689 3.960 0.000 0.000 0.252 183 G C 0.192 175.047 174.900 -0.075 0.000 0.994 183 G CA 0.159 45.226 45.100 -0.054 0.000 0.698 183 G HN 0.386 nan 8.290 nan 0.000 0.521 184 V N 0.759 120.607 119.914 -0.110 0.000 2.655 184 V HA 0.207 4.327 4.120 0.000 0.000 0.300 184 V C 1.131 177.174 176.094 -0.086 0.000 1.044 184 V CA 0.532 62.737 62.300 -0.158 0.000 1.095 184 V CB 1.447 33.080 31.823 -0.318 0.000 0.952 184 V HN 0.451 nan 8.190 nan 0.000 0.485 185 K N 5.489 125.835 120.400 -0.089 0.000 2.312 185 K HA 0.394 4.714 4.320 0.000 0.000 0.287 185 K C -0.630 175.952 176.600 -0.030 0.000 1.062 185 K CA -0.512 55.742 56.287 -0.054 0.000 0.934 185 K CB 0.414 32.876 32.500 -0.064 0.000 1.027 185 K HN 0.585 nan 8.250 nan 0.000 0.478 186 L N 7.042 128.263 121.223 -0.003 0.000 2.349 186 L HA 0.349 4.689 4.340 0.000 0.000 0.275 186 L C -1.633 175.211 176.870 -0.043 0.000 1.115 186 L CA -1.938 52.898 54.840 -0.005 0.000 0.820 186 L CB 0.665 42.715 42.059 -0.015 0.000 1.135 186 L HN 0.640 nan 8.230 nan 0.000 0.445 187 P HA 0.251 nan 4.420 nan 0.000 0.278 187 P C -0.256 177.051 177.300 0.012 0.000 1.258 187 P CA -0.327 62.733 63.100 -0.066 0.000 0.811 187 P CB 1.328 32.946 31.700 -0.136 0.000 1.063 188 G N -0.451 108.377 108.800 0.047 0.000 2.532 188 G HA2 0.225 4.185 3.960 0.000 0.000 0.291 188 G HA3 0.225 4.185 3.960 0.000 0.000 0.291 188 G C -1.100 173.915 174.900 0.191 0.000 1.349 188 G CA -0.670 44.494 45.100 0.106 0.000 1.038 188 G HN 0.475 nan 8.290 nan 0.000 0.518 189 Y N 2.115 122.441 120.300 0.044 0.000 2.632 189 Y HA 0.270 4.820 4.550 0.000 0.000 0.329 189 Y C 1.045 176.875 175.900 -0.116 0.000 1.174 189 Y CA 0.762 58.832 58.100 -0.050 0.000 1.469 189 Y CB -0.007 38.391 38.460 -0.103 0.000 1.242 189 Y HN 0.699 nan 8.280 nan 0.000 0.540 190 H N 3.261 121.926 119.070 -0.673 0.000 2.950 190 H HA 0.474 5.030 4.556 0.000 0.000 0.272 190 H C -1.980 172.641 175.328 -1.178 0.000 1.495 190 H CA -1.265 54.345 56.048 -0.731 0.000 1.183 190 H CB 0.760 30.346 29.762 -0.293 0.000 1.867 190 H HN 0.480 nan 8.280 nan 0.000 0.597 191 F N -0.574 119.163 119.950 -0.355 0.000 2.603 191 F HA 0.591 5.118 4.527 0.000 0.000 0.317 191 F C -0.485 174.991 175.800 -0.540 0.000 1.066 191 F CA -1.052 56.624 58.000 -0.540 0.000 0.941 191 F CB 2.541 41.121 39.000 -0.701 0.000 1.291 191 F HN 0.284 nan 8.300 nan 0.000 0.472 192 V N 1.626 121.401 119.914 -0.232 0.000 2.488 192 V HA 0.287 4.407 4.120 0.000 0.000 0.293 192 V C -1.088 174.830 176.094 -0.292 0.000 1.027 192 V CA -0.865 61.250 62.300 -0.309 0.000 0.862 192 V CB 1.470 33.084 31.823 -0.347 0.000 1.008 192 V HN 0.606 nan 8.190 nan 0.000 0.428 193 D N 3.426 123.711 120.400 -0.190 0.000 2.345 193 D HA 0.424 5.064 4.640 0.000 0.000 0.247 193 D C -0.178 175.926 176.300 -0.326 0.000 1.108 193 D CA 0.233 54.158 54.000 -0.125 0.000 0.894 193 D CB 0.685 41.461 40.800 -0.040 0.000 1.203 193 D HN 0.516 nan 8.370 nan 0.000 0.430 194 H N -0.103 118.924 119.070 -0.073 0.000 2.821 194 H HA 0.495 5.051 4.556 0.000 0.000 0.373 194 H C -0.899 174.399 175.328 -0.050 0.000 1.165 194 H CA -0.671 55.329 56.048 -0.080 0.000 1.154 194 H CB 2.234 31.937 29.762 -0.099 0.000 1.765 194 H HN 0.322 nan 8.280 nan 0.000 0.549 195 C N 4.004 123.384 119.300 0.133 0.000 2.789 195 C HA 0.446 4.906 4.460 0.000 0.000 0.367 195 C C -0.605 174.477 174.990 0.154 0.000 1.062 195 C CA -0.495 58.605 59.018 0.135 0.000 1.297 195 C CB -0.827 27.000 27.740 0.146 0.000 1.794 195 C HN 0.756 nan 8.230 nan 0.000 0.474 196 I N 5.162 125.821 120.570 0.148 0.000 2.460 196 I HA 0.762 4.932 4.170 0.000 0.000 0.298 196 I C -0.302 175.956 176.117 0.236 0.000 0.989 196 I CA 0.446 61.841 61.300 0.158 0.000 1.173 196 I CB 1.790 39.849 38.000 0.099 0.000 1.338 196 I HN 0.725 nan 8.210 nan 0.000 0.456 197 S N 6.969 122.824 115.700 0.259 0.000 2.536 197 S HA 0.522 4.992 4.470 0.000 0.000 0.271 197 S C -0.687 174.053 174.600 0.233 0.000 1.134 197 S CA -0.541 57.810 58.200 0.251 0.000 0.897 197 S CB 1.762 65.110 63.200 0.247 0.000 1.094 197 S HN 0.453 nan 8.310 nan 0.000 0.473 198 I N 3.477 124.173 120.570 0.209 0.000 2.308 198 I HA 0.155 4.325 4.170 0.000 0.000 0.293 198 I C 0.969 177.192 176.117 0.177 0.000 1.078 198 I CA -0.221 61.203 61.300 0.206 0.000 1.292 198 I CB 0.516 38.659 38.000 0.238 0.000 1.423 198 I HN 0.650 nan 8.210 nan 0.000 0.493 199 L N 6.587 127.893 121.223 0.137 0.000 2.093 199 L HA -0.020 4.320 4.340 0.000 0.000 0.208 199 L C 0.906 177.805 176.870 0.048 0.000 1.085 199 L CA 1.135 56.017 54.840 0.069 0.000 0.755 199 L CB -0.429 41.645 42.059 0.025 0.000 0.904 199 L HN 0.678 nan 8.230 nan 0.000 0.435 200 R N -0.810 119.728 120.500 0.064 0.000 2.728 200 R HA 0.524 4.864 4.340 0.000 0.000 0.274 200 R C -1.482 174.826 176.300 0.015 0.000 1.032 200 R CA -0.930 55.154 56.100 -0.026 0.000 0.866 200 R CB 1.278 31.531 30.300 -0.078 0.000 1.263 200 R HN 0.114 nan 8.270 nan 0.000 0.475 201 H N -1.903 117.091 119.070 -0.125 0.000 3.037 201 H HA 0.394 4.950 4.556 0.000 0.000 0.336 201 H C -1.714 173.460 175.328 -0.256 0.000 1.323 201 H CA -1.000 54.923 56.048 -0.209 0.000 1.159 201 H CB 1.059 30.580 29.762 -0.402 0.000 1.882 201 H HN 0.773 nan 8.280 nan 0.000 0.535 202 D N 0.313 120.636 120.400 -0.128 0.000 2.423 202 D HA 0.110 4.750 4.640 0.000 0.000 0.255 202 D C 1.257 177.501 176.300 -0.094 0.000 1.174 202 D CA -0.786 53.135 54.000 -0.132 0.000 1.008 202 D CB 1.084 41.847 40.800 -0.061 0.000 1.101 202 D HN 0.737 nan 8.370 nan 0.000 0.516 203 K N -0.552 119.805 120.400 -0.071 0.000 2.032 203 K HA -0.229 4.091 4.320 0.000 0.000 0.218 203 K C 0.526 177.136 176.600 0.017 0.000 1.054 203 K CA 2.073 58.345 56.287 -0.025 0.000 0.941 203 K CB -0.167 32.327 32.500 -0.009 0.000 0.720 203 K HN 0.427 nan 8.250 nan 0.000 0.449 204 D N -1.118 119.310 120.400 0.048 0.000 2.328 204 D HA -0.001 4.639 4.640 0.000 0.000 0.221 204 D C -0.384 176.072 176.300 0.260 0.000 1.072 204 D CA 0.161 54.246 54.000 0.141 0.000 0.850 204 D CB 0.161 41.010 40.800 0.083 0.000 0.922 204 D HN 0.327 nan 8.370 nan 0.000 0.516 205 Y N -0.076 120.252 120.300 0.047 0.000 4.490 205 Y HA -0.274 4.276 4.550 0.000 0.000 0.233 205 Y C 1.362 177.271 175.900 0.015 0.000 1.101 205 Y CA 0.079 58.189 58.100 0.017 0.000 2.010 205 Y CB -2.376 36.034 38.460 -0.083 0.000 1.622 205 Y HN 0.097 nan 8.280 nan 0.000 0.675 206 N N 0.968 119.735 118.700 0.111 0.000 2.331 206 N HA -0.058 4.682 4.740 0.000 0.000 0.180 206 N C 0.131 175.678 175.510 0.063 0.000 1.019 206 N CA 1.286 54.379 53.050 0.073 0.000 0.881 206 N CB 0.168 38.682 38.487 0.045 0.000 0.972 206 N HN 0.615 nan 8.380 nan 0.000 0.435 207 E N 0.305 120.540 120.200 0.059 0.000 2.218 207 E HA 0.455 4.805 4.350 0.000 0.000 0.263 207 E C -1.174 175.469 176.600 0.071 0.000 0.879 207 E CA -0.422 56.008 56.400 0.049 0.000 0.762 207 E CB 2.706 32.418 29.700 0.021 0.000 1.166 207 E HN -0.247 nan 8.360 nan 0.000 0.415 208 V N 2.896 122.863 119.914 0.090 0.000 2.709 208 V HA 0.320 4.440 4.120 0.000 0.000 0.308 208 V C -0.632 175.520 176.094 0.097 0.000 1.062 208 V CA -0.937 61.438 62.300 0.124 0.000 0.901 208 V CB 2.159 34.085 31.823 0.172 0.000 1.003 208 V HN 0.456 nan 8.190 nan 0.000 0.425 209 K N 4.026 124.485 120.400 0.098 0.000 2.281 209 K HA 0.655 4.975 4.320 0.000 0.000 0.272 209 K C -1.294 175.377 176.600 0.118 0.000 1.048 209 K CA -0.212 56.125 56.287 0.083 0.000 0.898 209 K CB 1.024 33.557 32.500 0.054 0.000 1.128 209 K HN 0.520 nan 8.250 nan 0.000 0.460 210 L N 5.020 126.315 121.223 0.120 0.000 2.334 210 L HA 0.630 4.970 4.340 0.000 0.000 0.272 210 L C -1.569 175.419 176.870 0.197 0.000 1.020 210 L CA -0.665 54.266 54.840 0.151 0.000 0.812 210 L CB 1.238 43.368 42.059 0.119 0.000 1.264 210 L HN 0.716 nan 8.230 nan 0.000 0.439 211 Y N 2.433 122.766 120.300 0.055 0.000 2.513 211 Y HA 0.573 5.123 4.550 0.000 0.000 0.340 211 Y C -1.358 174.582 175.900 0.067 0.000 1.055 211 Y CA -0.628 57.495 58.100 0.039 0.000 1.020 211 Y CB 1.437 39.921 38.460 0.041 0.000 1.301 211 Y HN 0.718 nan 8.280 nan 0.000 0.453 212 E N 3.632 123.454 120.200 -0.629 0.000 2.331 212 E HA 0.261 4.611 4.350 0.000 0.000 0.275 212 E C -2.223 174.061 176.600 -0.526 0.000 0.895 212 E CA -0.780 55.390 56.400 -0.383 0.000 0.753 212 E CB 1.535 31.159 29.700 -0.128 0.000 1.216 212 E HN 0.762 nan 8.360 nan 0.000 0.434 213 H N 1.730 120.624 119.070 -0.294 0.000 2.609 213 H HA 0.740 5.296 4.556 0.000 0.000 0.344 213 H C -1.896 173.404 175.328 -0.047 0.000 1.040 213 H CA -0.342 55.615 56.048 -0.151 0.000 1.216 213 H CB 1.517 31.281 29.762 0.004 0.000 1.529 213 H HN 0.558 nan 8.280 nan 0.000 0.519 214 A N 4.317 127.197 122.820 0.099 0.000 2.486 214 A HA 0.681 5.001 4.320 0.000 0.000 0.300 214 A C -1.566 175.927 177.584 -0.151 0.000 1.048 214 A CA -0.544 51.399 52.037 -0.157 0.000 0.696 214 A CB 1.462 20.364 19.000 -0.164 0.000 1.278 214 A HN 0.430 nan 8.150 nan 0.000 0.405 215 V N 1.378 121.143 119.914 -0.248 0.000 2.569 215 V HA 0.672 4.792 4.120 0.000 0.000 0.301 215 V C 0.400 176.383 176.094 -0.185 0.000 1.044 215 V CA -0.336 61.867 62.300 -0.163 0.000 0.874 215 V CB 1.529 33.282 31.823 -0.116 0.000 1.002 215 V HN 1.436 nan 8.190 nan 0.000 0.424 216 A N 4.048 126.672 122.820 -0.327 0.000 2.316 216 A HA 0.896 5.216 4.320 0.000 0.000 0.284 216 A C -0.325 177.167 177.584 -0.153 0.000 1.115 216 A CA 0.110 51.877 52.037 -0.450 0.000 0.812 216 A CB 0.331 18.590 19.000 -1.235 0.000 1.064 216 A HN 1.453 nan 8.150 nan 0.000 0.489 217 H N -2.375 116.669 119.070 -0.044 0.000 2.918 217 H HA 0.593 5.149 4.556 0.000 0.000 0.303 217 H C -0.349 175.151 175.328 0.286 0.000 1.380 217 H CA -0.119 55.977 56.048 0.080 0.000 1.134 217 H CB 0.749 30.547 29.762 0.059 0.000 1.842 217 H HN 0.167 nan 8.280 nan 0.000 0.533 218 S N 0.108 116.107 115.700 0.498 0.000 2.572 218 S HA 0.453 4.923 4.470 0.000 0.000 0.228 218 S C 1.049 176.010 174.600 0.603 0.000 0.963 218 S CA 0.066 58.583 58.200 0.528 0.000 0.939 218 S CB -0.303 63.160 63.200 0.439 0.000 0.804 218 S HN 1.141 nan 8.310 nan 0.000 0.480 219 G N 2.102 111.275 108.800 0.621 0.000 2.601 219 G HA2 -0.060 3.900 3.960 0.000 0.000 0.261 219 G HA3 -0.060 3.900 3.960 0.000 0.000 0.261 219 G C -0.427 174.515 174.900 0.071 0.000 1.289 219 G CA -0.300 44.858 45.100 0.095 0.000 0.920 219 G HN 0.905 nan 8.290 nan 0.000 0.571 220 L N 0.000 121.213 121.223 -0.017 0.000 2.949 220 L HA 0.000 4.340 4.340 0.000 0.000 0.249 220 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 220 L CB 0.000 42.083 42.059 0.040 0.000 0.961 220 L HN 0.000 nan 8.230 nan 0.000 0.502