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 1cls_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.146 176.094 0.086 0.000 1.182 1 V CA 0.000 62.256 62.300 -0.073 0.000 1.235 1 V CB 0.000 31.778 31.823 -0.075 0.000 1.184 2 H N 2.074 121.118 119.070 -0.043 0.000 3.629 2 H HA 0.553 5.110 4.556 0.001 0.000 0.245 2 H C -0.792 174.509 175.328 -0.045 0.000 1.599 2 H CA -0.537 55.488 56.048 -0.038 0.000 1.557 2 H CB -0.222 29.523 29.762 -0.030 0.000 1.823 2 H HN 0.411 nan 8.280 nan 0.000 0.614 3 L N 3.491 124.755 121.223 0.068 0.000 2.365 3 L HA 0.225 4.566 4.340 0.001 0.000 0.273 3 L C 0.911 177.761 176.870 -0.034 0.000 1.000 3 L CA -0.629 54.192 54.840 -0.031 0.000 0.819 3 L CB 2.249 44.280 42.059 -0.047 0.000 1.284 3 L HN 0.686 nan 8.230 nan 0.000 0.418 4 T N -0.220 114.304 114.554 -0.051 0.000 2.754 4 T HA 0.283 4.634 4.350 0.001 0.000 0.286 4 T C -1.850 172.824 174.700 -0.042 0.000 0.997 4 T CA -1.328 60.748 62.100 -0.039 0.000 0.982 4 T CB 1.048 69.893 68.868 -0.040 0.000 1.027 4 T HN 0.355 nan 8.240 nan 0.000 0.529 5 P HA -0.097 nan 4.420 nan 0.000 0.218 5 P C 1.550 178.827 177.300 -0.039 0.000 1.149 5 P CA 0.953 64.032 63.100 -0.035 0.000 0.817 5 P CB 0.009 31.693 31.700 -0.027 0.000 0.785 6 E N 0.346 120.523 120.200 -0.038 0.000 2.152 6 E HA -0.153 4.198 4.350 0.001 0.000 0.192 6 E C 1.703 178.274 176.600 -0.049 0.000 0.983 6 E CA 1.063 57.441 56.400 -0.037 0.000 0.818 6 E CB -0.898 28.782 29.700 -0.032 0.000 0.758 6 E HN 0.379 nan 8.360 nan 0.000 0.467 7 E N 1.381 121.544 120.200 -0.062 0.000 2.046 7 E HA -0.091 4.260 4.350 0.001 0.000 0.190 7 E C 2.074 178.613 176.600 -0.102 0.000 0.982 7 E CA 0.881 57.230 56.400 -0.085 0.000 0.800 7 E CB 0.009 29.650 29.700 -0.098 0.000 0.756 7 E HN 0.177 nan 8.360 nan 0.000 0.449 8 K N 0.528 120.873 120.400 -0.093 0.000 2.020 8 K HA -0.157 4.163 4.320 0.001 0.000 0.212 8 K C 2.322 178.877 176.600 -0.074 0.000 1.050 8 K CA 1.857 58.086 56.287 -0.096 0.000 0.929 8 K CB -0.131 32.324 32.500 -0.075 0.000 0.714 8 K HN -0.053 nan 8.250 nan 0.000 0.443 9 S N 0.591 116.262 115.700 -0.049 0.000 2.399 9 S HA -0.136 4.335 4.470 0.001 0.000 0.231 9 S C 2.068 176.659 174.600 -0.015 0.000 1.022 9 S CA 1.107 59.291 58.200 -0.026 0.000 0.983 9 S CB -0.228 62.961 63.200 -0.018 0.000 0.803 9 S HN 0.442 nan 8.310 nan 0.000 0.480 10 A N 1.370 124.173 122.820 -0.029 0.000 1.873 10 A HA -0.007 4.314 4.320 0.001 0.000 0.215 10 A C 2.354 179.954 177.584 0.026 0.000 1.186 10 A CA 1.385 53.419 52.037 -0.004 0.000 0.616 10 A CB -0.939 18.049 19.000 -0.021 0.000 0.823 10 A HN 0.327 nan 8.150 nan 0.000 0.442 11 V N 0.738 120.601 119.914 -0.085 0.000 2.255 11 V HA -0.272 3.849 4.120 0.001 0.000 0.247 11 V C 3.072 179.209 176.094 0.073 0.000 1.051 11 V CA 2.628 64.810 62.300 -0.196 0.000 1.018 11 V CB -1.507 30.048 31.823 -0.448 0.000 0.641 11 V HN 0.846 nan 8.190 nan 0.000 0.445 12 T N -1.223 113.347 114.554 0.027 0.000 2.867 12 T HA -0.092 4.259 4.350 0.001 0.000 0.268 12 T C 1.893 176.685 174.700 0.153 0.000 1.057 12 T CA 1.440 63.602 62.100 0.104 0.000 1.136 12 T CB -0.407 68.482 68.868 0.035 0.000 0.874 12 T HN 0.461 nan 8.240 nan 0.000 0.466 13 A N 1.692 124.572 122.820 0.100 0.000 1.858 13 A HA 0.148 4.469 4.320 0.001 0.000 0.216 13 A C 2.475 180.110 177.584 0.085 0.000 1.190 13 A CA 1.370 53.455 52.037 0.079 0.000 0.617 13 A CB -1.041 17.985 19.000 0.044 0.000 0.827 13 A HN 0.504 nan 8.150 nan 0.000 0.443 14 L N -1.476 119.802 121.223 0.091 0.000 2.093 14 L HA -0.162 4.179 4.340 0.001 0.000 0.208 14 L C 2.495 179.401 176.870 0.060 0.000 1.085 14 L CA 1.451 56.257 54.840 -0.057 0.000 0.755 14 L CB -0.425 41.592 42.059 -0.070 0.000 0.904 14 L HN 0.793 nan 8.230 nan 0.000 0.435 15 W N 0.705 122.073 121.300 0.114 0.000 2.392 15 W HA -0.149 4.512 4.660 0.001 0.000 0.279 15 W C 1.777 178.369 176.519 0.122 0.000 1.225 15 W CA 1.191 58.635 57.345 0.166 0.000 1.233 15 W CB -0.117 29.463 29.460 0.200 0.000 1.122 15 W HN 0.249 nan 8.180 nan 0.000 0.561 16 G N 0.402 109.300 108.800 0.164 0.000 2.598 16 G HA2 -0.221 3.739 3.960 0.001 0.000 0.215 16 G HA3 -0.221 3.739 3.960 0.001 0.000 0.215 16 G C 1.361 176.277 174.900 0.027 0.000 1.131 16 G CA 0.335 45.488 45.100 0.087 0.000 0.785 16 G HN 0.231 nan 8.290 nan 0.000 0.539 17 K N -0.025 120.397 120.400 0.037 0.000 2.387 17 K HA 0.254 4.574 4.320 0.001 0.000 0.198 17 K C -0.169 176.489 176.600 0.097 0.000 1.022 17 K CA -0.260 56.094 56.287 0.113 0.000 1.128 17 K CB 1.206 33.868 32.500 0.270 0.000 0.853 17 K HN 0.099 nan 8.250 nan 0.000 0.523 18 V N 2.554 122.394 119.914 -0.123 0.000 2.465 18 V HA 0.059 4.179 4.120 0.001 0.000 0.279 18 V C 0.062 175.989 176.094 -0.278 0.000 1.045 18 V CA -0.963 61.163 62.300 -0.289 0.000 0.938 18 V CB 1.262 32.571 31.823 -0.856 0.000 0.986 18 V HN 0.240 nan 8.190 nan 0.000 0.467 19 N N 4.677 123.252 118.700 -0.210 0.000 2.482 19 N HA 0.098 4.838 4.740 0.001 0.000 0.242 19 N C 0.832 176.236 175.510 -0.177 0.000 1.100 19 N CA 0.012 52.974 53.050 -0.147 0.000 0.946 19 N CB 1.397 39.825 38.487 -0.097 0.000 1.227 19 N HN 0.385 nan 8.380 nan 0.000 0.508 20 V N 2.776 122.595 119.914 -0.158 0.000 2.380 20 V HA -0.255 3.865 4.120 0.001 0.000 0.251 20 V C 1.522 177.588 176.094 -0.047 0.000 1.063 20 V CA 1.802 64.045 62.300 -0.095 0.000 1.055 20 V CB -0.299 31.550 31.823 0.044 0.000 0.657 20 V HN 0.573 nan 8.190 nan 0.000 0.455 21 D N -0.594 119.784 120.400 -0.037 0.000 2.097 21 D HA -0.157 4.484 4.640 0.001 0.000 0.197 21 D C 2.195 178.467 176.300 -0.047 0.000 0.984 21 D CA 1.410 55.394 54.000 -0.025 0.000 0.826 21 D CB -0.171 40.621 40.800 -0.013 0.000 0.973 21 D HN 0.584 nan 8.370 nan 0.000 0.460 22 E N 0.626 120.787 120.200 -0.065 0.000 2.031 22 E HA -0.131 4.219 4.350 0.001 0.000 0.193 22 E C 2.141 178.679 176.600 -0.103 0.000 0.994 22 E CA 0.794 57.157 56.400 -0.061 0.000 0.800 22 E CB 0.142 29.814 29.700 -0.047 0.000 0.752 22 E HN -0.021 nan 8.360 nan 0.000 0.447 23 V N 0.861 120.655 119.914 -0.199 0.000 2.407 23 V HA -0.209 3.912 4.120 0.001 0.000 0.248 23 V C 2.409 178.410 176.094 -0.157 0.000 1.055 23 V CA 1.846 63.972 62.300 -0.289 0.000 1.049 23 V CB -0.945 30.650 31.823 -0.380 0.000 0.662 23 V HN 0.495 nan 8.190 nan 0.000 0.455 24 G N 0.183 108.925 108.800 -0.097 0.000 2.459 24 G HA2 -0.193 3.768 3.960 0.001 0.000 0.217 24 G HA3 -0.193 3.768 3.960 0.001 0.000 0.217 24 G C 1.625 176.491 174.900 -0.056 0.000 1.183 24 G CA 0.996 46.063 45.100 -0.054 0.000 0.776 24 G HN 0.582 nan 8.290 nan 0.000 0.552 25 G N 0.402 109.173 108.800 -0.048 0.000 2.408 25 G HA2 -0.106 3.854 3.960 0.001 0.000 0.217 25 G HA3 -0.106 3.854 3.960 0.001 0.000 0.217 25 G C 1.577 176.454 174.900 -0.039 0.000 1.150 25 G CA 1.239 46.318 45.100 -0.035 0.000 0.776 25 G HN 0.555 nan 8.290 nan 0.000 0.542 26 E N 0.634 120.807 120.200 -0.046 0.000 2.072 26 E HA 0.067 4.418 4.350 0.001 0.000 0.191 26 E C 2.606 179.176 176.600 -0.050 0.000 0.985 26 E CA 1.357 57.736 56.400 -0.035 0.000 0.801 26 E CB -0.326 29.361 29.700 -0.021 0.000 0.750 26 E HN 0.291 nan 8.360 nan 0.000 0.452 27 A N 0.492 123.270 122.820 -0.071 0.000 1.872 27 A HA -0.063 4.257 4.320 0.001 0.000 0.214 27 A C 2.166 179.723 177.584 -0.045 0.000 1.187 27 A CA 1.166 53.163 52.037 -0.065 0.000 0.614 27 A CB -0.734 18.213 19.000 -0.089 0.000 0.826 27 A HN 0.378 nan 8.150 nan 0.000 0.442 28 L N 0.099 121.294 121.223 -0.047 0.000 2.017 28 L HA -0.042 4.299 4.340 0.001 0.000 0.208 28 L C 2.477 179.313 176.870 -0.056 0.000 1.073 28 L CA 2.167 56.980 54.840 -0.045 0.000 0.745 28 L CB -0.813 41.212 42.059 -0.057 0.000 0.894 28 L HN 0.337 nan 8.230 nan 0.000 0.432 29 G N -1.175 107.595 108.800 -0.051 0.000 2.442 29 G HA2 -0.271 3.690 3.960 0.001 0.000 0.219 29 G HA3 -0.271 3.690 3.960 0.001 0.000 0.219 29 G C 1.788 176.653 174.900 -0.059 0.000 1.141 29 G CA 0.761 45.831 45.100 -0.050 0.000 0.763 29 G HN 0.344 nan 8.290 nan 0.000 0.554 30 R N -0.763 119.701 120.500 -0.059 0.000 2.092 30 R HA 0.061 4.402 4.340 0.001 0.000 0.231 30 R C 2.470 178.714 176.300 -0.093 0.000 1.119 30 R CA 0.849 56.899 56.100 -0.083 0.000 0.970 30 R CB -0.390 29.862 30.300 -0.079 0.000 0.864 30 R HN 0.382 nan 8.270 nan 0.000 0.440 31 L N 0.772 121.972 121.223 -0.038 0.000 1.989 31 L HA -0.195 4.146 4.340 0.001 0.000 0.211 31 L C 1.740 178.587 176.870 -0.039 0.000 1.071 31 L CA 1.783 56.636 54.840 0.022 0.000 0.749 31 L CB -0.409 41.689 42.059 0.065 0.000 0.890 31 L HN 0.082 nan 8.230 nan 0.000 0.431 32 L N -1.241 119.955 121.223 -0.045 0.000 2.275 32 L HA -0.099 4.241 4.340 0.001 0.000 0.215 32 L C 2.324 179.139 176.870 -0.092 0.000 1.119 32 L CA 1.098 55.909 54.840 -0.047 0.000 0.790 32 L CB -0.836 41.203 42.059 -0.034 0.000 0.919 32 L HN 0.143 nan 8.230 nan 0.000 0.443 33 V N -2.028 117.816 119.914 -0.117 0.000 2.446 33 V HA -0.110 4.010 4.120 0.001 0.000 0.244 33 V C 2.217 178.177 176.094 -0.224 0.000 1.039 33 V CA 0.948 63.167 62.300 -0.134 0.000 1.045 33 V CB 0.122 31.879 31.823 -0.110 0.000 0.681 33 V HN 0.176 nan 8.190 nan 0.000 0.459 34 V N -1.538 118.166 119.914 -0.350 0.000 2.649 34 V HA -0.039 4.082 4.120 0.001 0.000 0.248 34 V C 0.688 176.248 176.094 -0.891 0.000 1.054 34 V CA 1.094 63.032 62.300 -0.604 0.000 1.073 34 V CB -0.442 30.930 31.823 -0.751 0.000 0.699 34 V HN 0.585 nan 8.190 nan 0.000 0.463 35 Y N 0.501 120.555 120.300 -0.410 0.000 2.747 35 Y HA 0.389 4.940 4.550 0.001 0.000 0.362 35 Y C -1.601 173.793 175.900 -0.844 0.000 1.026 35 Y CA -3.296 54.227 58.100 -0.961 0.000 1.135 35 Y CB 0.227 38.022 38.460 -1.107 0.000 1.175 35 Y HN 0.151 nan 8.280 nan 0.000 0.643 36 P HA -0.221 nan 4.420 nan 0.000 0.219 36 P C 1.098 178.404 177.300 0.009 0.000 1.144 36 P CA 1.736 64.783 63.100 -0.089 0.000 0.806 36 P CB -0.066 31.654 31.700 0.033 0.000 0.771 37 W N 0.886 122.244 121.300 0.096 0.000 2.425 37 W HA -0.073 4.588 4.660 0.001 0.000 0.277 37 W C 1.667 178.220 176.519 0.057 0.000 1.231 37 W CA 1.443 58.816 57.345 0.047 0.000 1.248 37 W CB -2.492 26.984 29.460 0.026 0.000 1.117 37 W HN -0.069 nan 8.180 nan 0.000 0.568 38 T N -1.591 112.888 114.554 -0.126 0.000 3.098 38 T HA -0.123 4.227 4.350 0.001 0.000 0.266 38 T C 1.483 176.356 174.700 0.289 0.000 1.145 38 T CA 1.222 63.400 62.100 0.129 0.000 1.092 38 T CB -0.466 68.473 68.868 0.118 0.000 0.908 38 T HN 0.441 nan 8.240 nan 0.000 0.526 39 Q N 1.065 120.972 119.800 0.178 0.000 2.364 39 Q HA -0.076 4.264 4.340 0.001 0.000 0.207 39 Q C 2.537 178.570 176.000 0.055 0.000 0.970 39 Q CA 0.847 56.789 55.803 0.231 0.000 0.888 39 Q CB -0.278 28.528 28.738 0.113 0.000 0.951 39 Q HN 0.758 nan 8.270 nan 0.000 0.469 40 R N -0.126 120.304 120.500 -0.117 0.000 2.226 40 R HA -0.166 4.174 4.340 0.001 0.000 0.246 40 R C 0.813 176.798 176.300 -0.525 0.000 1.161 40 R CA 1.493 57.388 56.100 -0.342 0.000 0.997 40 R CB -0.357 29.646 30.300 -0.495 0.000 0.870 40 R HN 0.179 nan 8.270 nan 0.000 0.465 41 F N -0.683 118.969 119.950 -0.496 0.000 2.727 41 F HA 0.273 4.801 4.527 0.001 0.000 0.302 41 F C 0.381 175.625 175.800 -0.926 0.000 1.097 41 F CA -0.203 57.343 58.000 -0.756 0.000 1.330 41 F CB 0.509 38.756 39.000 -1.256 0.000 1.084 41 F HN -0.112 nan 8.300 nan 0.000 0.578 42 F N -0.727 119.114 119.950 -0.182 0.000 2.805 42 F HA 0.255 4.783 4.527 0.001 0.000 0.317 42 F C 1.535 177.167 175.800 -0.279 0.000 1.146 42 F CA -0.790 56.881 58.000 -0.548 0.000 1.265 42 F CB -0.621 37.891 39.000 -0.813 0.000 0.992 42 F HN -0.060 nan 8.300 nan 0.000 0.511 43 E N 0.372 120.562 120.200 -0.018 0.000 2.209 43 E HA -0.196 4.155 4.350 0.001 0.000 0.196 43 E C 2.041 178.710 176.600 0.115 0.000 0.993 43 E CA 1.578 58.003 56.400 0.042 0.000 0.819 43 E CB 0.065 29.771 29.700 0.011 0.000 0.745 43 E HN 0.358 nan 8.360 nan 0.000 0.477 44 S N -0.517 115.282 115.700 0.165 0.000 2.631 44 S HA 0.017 4.488 4.470 0.001 0.000 0.217 44 S C 1.152 176.001 174.600 0.414 0.000 0.958 44 S CA -0.127 58.222 58.200 0.247 0.000 0.920 44 S CB -0.084 63.250 63.200 0.223 0.000 0.776 44 S HN 0.072 nan 8.310 nan 0.000 0.517 45 F N 2.153 122.169 119.950 0.110 0.000 2.698 45 F HA 0.436 4.964 4.527 0.001 0.000 0.295 45 F C 1.980 177.816 175.800 0.059 0.000 1.124 45 F CA -0.308 57.745 58.000 0.088 0.000 1.426 45 F CB -0.290 38.770 39.000 0.101 0.000 1.120 45 F HN 0.494 nan 8.300 nan 0.000 0.583 46 G N -0.076 108.874 108.800 0.249 0.000 2.826 46 G HA2 -0.243 3.717 3.960 0.001 0.000 0.233 46 G HA3 -0.243 3.717 3.960 0.001 0.000 0.233 46 G C -0.728 174.243 174.900 0.118 0.000 1.296 46 G CA -0.267 44.920 45.100 0.144 0.000 1.001 46 G HN 0.109 nan 8.290 nan 0.000 0.576 47 D N 1.777 122.231 120.400 0.090 0.000 2.338 47 D HA 0.512 5.153 4.640 0.001 0.000 0.255 47 D C 0.999 177.341 176.300 0.070 0.000 1.237 47 D CA 0.174 54.214 54.000 0.066 0.000 0.883 47 D CB 0.128 40.956 40.800 0.046 0.000 1.087 47 D HN 0.411 nan 8.370 nan 0.000 0.485 48 L N 2.968 124.228 121.223 0.062 0.000 3.347 48 L HA 0.083 4.424 4.340 0.001 0.000 0.306 48 L C 1.595 178.486 176.870 0.034 0.000 1.301 48 L CA -0.145 54.726 54.840 0.052 0.000 0.985 48 L CB 0.339 42.438 42.059 0.066 0.000 1.400 48 L HN 0.309 nan 8.230 nan 0.000 0.601 49 S N -1.664 114.053 115.700 0.029 0.000 2.461 49 S HA 0.012 4.483 4.470 0.001 0.000 0.228 49 S C 0.982 175.589 174.600 0.012 0.000 1.005 49 S CA 0.594 58.807 58.200 0.021 0.000 0.942 49 S CB -0.206 63.006 63.200 0.019 0.000 0.776 49 S HN 0.478 nan 8.310 nan 0.000 0.514 50 T N -2.954 111.605 114.554 0.008 0.000 2.887 50 T HA 0.602 4.953 4.350 0.001 0.000 0.292 50 T C -2.747 171.949 174.700 -0.007 0.000 1.087 50 T CA -1.813 60.286 62.100 -0.001 0.000 1.009 50 T CB 1.446 70.313 68.868 -0.001 0.000 1.203 50 T HN -0.245 nan 8.240 nan 0.000 0.518 51 P HA -0.018 nan 4.420 nan 0.000 0.216 51 P C 1.072 178.361 177.300 -0.020 0.000 1.153 51 P CA 0.885 63.969 63.100 -0.027 0.000 0.848 51 P CB 0.044 31.723 31.700 -0.035 0.000 0.787 52 D N -0.811 119.580 120.400 -0.015 0.000 2.178 52 D HA -0.116 4.525 4.640 0.001 0.000 0.201 52 D C 1.899 178.196 176.300 -0.004 0.000 0.980 52 D CA 1.434 55.428 54.000 -0.011 0.000 0.842 52 D CB -0.385 40.410 40.800 -0.009 0.000 0.948 52 D HN 0.081 nan 8.370 nan 0.000 0.472 53 A N 0.551 123.371 122.820 0.001 0.000 1.929 53 A HA -0.068 4.253 4.320 0.001 0.000 0.216 53 A C 2.536 180.129 177.584 0.016 0.000 1.176 53 A CA 0.736 52.779 52.037 0.010 0.000 0.628 53 A CB -0.525 18.484 19.000 0.016 0.000 0.816 53 A HN 0.107 nan 8.150 nan 0.000 0.444 54 V N 0.124 120.044 119.914 0.010 0.000 2.237 54 V HA -0.287 3.834 4.120 0.001 0.000 0.245 54 V C 2.673 178.769 176.094 0.004 0.000 1.046 54 V CA 2.068 64.375 62.300 0.011 0.000 1.007 54 V CB -0.694 31.125 31.823 -0.006 0.000 0.638 54 V HN 0.487 nan 8.190 nan 0.000 0.445 55 M N 0.618 120.213 119.600 -0.008 0.000 2.149 55 M HA -0.081 4.400 4.480 0.001 0.000 0.261 55 M C 2.140 178.437 176.300 -0.006 0.000 1.064 55 M CA 2.008 57.301 55.300 -0.011 0.000 1.102 55 M CB -1.742 30.848 32.600 -0.016 0.000 1.369 55 M HN 0.463 nan 8.290 nan 0.000 0.408 56 G N -0.071 108.727 108.800 -0.003 0.000 2.880 56 G HA2 -0.095 3.866 3.960 0.001 0.000 0.209 56 G HA3 -0.095 3.866 3.960 0.001 0.000 0.209 56 G C 0.672 175.573 174.900 0.001 0.000 1.157 56 G CA -0.215 44.883 45.100 -0.002 0.000 0.779 56 G HN 0.412 nan 8.290 nan 0.000 0.539 57 N N 1.386 120.093 118.700 0.011 0.000 2.452 57 N HA 0.097 4.837 4.740 0.001 0.000 0.266 57 N C -1.142 174.364 175.510 -0.007 0.000 1.175 57 N CA -1.586 51.474 53.050 0.016 0.000 0.945 57 N CB 2.130 40.650 38.487 0.054 0.000 1.063 57 N HN -0.025 nan 8.380 nan 0.000 0.472 58 P HA -0.114 nan 4.420 nan 0.000 0.220 58 P C 0.648 177.888 177.300 -0.099 0.000 1.148 58 P CA 1.228 64.298 63.100 -0.049 0.000 0.803 58 P CB 0.563 32.236 31.700 -0.046 0.000 0.782 59 K N -0.384 119.919 120.400 -0.162 0.000 2.116 59 K HA -0.014 4.307 4.320 0.001 0.000 0.203 59 K C 2.142 178.524 176.600 -0.362 0.000 1.052 59 K CA 0.669 56.701 56.287 -0.425 0.000 0.952 59 K CB -0.464 31.629 32.500 -0.679 0.000 0.729 59 K HN -0.080 nan 8.250 nan 0.000 0.446 60 V N 1.736 121.642 119.914 -0.012 0.000 2.295 60 V HA -0.282 3.839 4.120 0.001 0.000 0.246 60 V C 1.860 177.982 176.094 0.047 0.000 1.049 60 V CA 1.776 64.156 62.300 0.134 0.000 1.024 60 V CB -0.329 31.543 31.823 0.081 0.000 0.648 60 V HN 0.274 nan 8.190 nan 0.000 0.447 61 K N 0.516 120.915 120.400 -0.002 0.000 2.063 61 K HA -0.160 4.161 4.320 0.001 0.000 0.208 61 K C 2.239 178.833 176.600 -0.010 0.000 1.048 61 K CA 1.657 57.937 56.287 -0.012 0.000 0.928 61 K CB -0.492 31.996 32.500 -0.020 0.000 0.713 61 K HN 0.484 nan 8.250 nan 0.000 0.442 62 A N 0.601 123.404 122.820 -0.028 0.000 1.969 62 A HA -0.184 4.136 4.320 0.001 0.000 0.218 62 A C 1.947 179.565 177.584 0.057 0.000 1.169 62 A CA 1.569 53.600 52.037 -0.010 0.000 0.635 62 A CB -0.596 18.372 19.000 -0.053 0.000 0.810 62 A HN 0.318 nan 8.150 nan 0.000 0.445 63 H N -0.147 118.917 119.070 -0.011 0.000 2.326 63 H HA 0.013 4.570 4.556 0.001 0.000 0.301 63 H C 2.251 177.631 175.328 0.087 0.000 1.081 63 H CA 1.567 57.679 56.048 0.107 0.000 1.334 63 H CB -0.723 29.213 29.762 0.289 0.000 1.385 63 H HN 0.324 nan 8.280 nan 0.000 0.504 64 G N 0.822 109.602 108.800 -0.034 0.000 2.513 64 G HA2 -0.334 3.627 3.960 0.001 0.000 0.219 64 G HA3 -0.334 3.627 3.960 0.001 0.000 0.219 64 G C 1.633 176.498 174.900 -0.059 0.000 1.160 64 G CA 1.206 46.262 45.100 -0.073 0.000 0.767 64 G HN 0.430 nan 8.290 nan 0.000 0.571 65 K N 0.194 120.581 120.400 -0.022 0.000 2.097 65 K HA -0.027 4.294 4.320 0.001 0.000 0.205 65 K C 2.441 179.056 176.600 0.026 0.000 1.050 65 K CA 1.141 57.434 56.287 0.008 0.000 0.938 65 K CB -0.129 32.381 32.500 0.018 0.000 0.718 65 K HN 0.263 nan 8.250 nan 0.000 0.442 66 K N 1.111 121.514 120.400 0.005 0.000 2.026 66 K HA -0.112 4.209 4.320 0.001 0.000 0.208 66 K C 2.065 178.685 176.600 0.034 0.000 1.048 66 K CA 0.992 57.301 56.287 0.037 0.000 0.929 66 K CB 0.036 32.572 32.500 0.060 0.000 0.713 66 K HN -0.087 nan 8.250 nan 0.000 0.439 67 V N 1.574 121.438 119.914 -0.083 0.000 2.295 67 V HA -0.248 3.873 4.120 0.001 0.000 0.246 67 V C 2.262 178.423 176.094 0.111 0.000 1.049 67 V CA 1.439 63.729 62.300 -0.017 0.000 1.024 67 V CB -0.256 31.481 31.823 -0.143 0.000 0.648 67 V HN 0.414 nan 8.190 nan 0.000 0.447 68 L N 0.105 121.387 121.223 0.098 0.000 2.291 68 L HA -0.024 4.317 4.340 0.001 0.000 0.214 68 L C 2.400 179.467 176.870 0.328 0.000 1.120 68 L CA 1.637 56.609 54.840 0.219 0.000 0.799 68 L CB -1.121 41.028 42.059 0.149 0.000 0.925 68 L HN 0.494 nan 8.230 nan 0.000 0.446 69 G N -0.766 108.168 108.800 0.223 0.000 2.403 69 G HA2 -0.176 3.784 3.960 0.001 0.000 0.216 69 G HA3 -0.176 3.784 3.960 0.001 0.000 0.216 69 G C 1.706 176.742 174.900 0.226 0.000 1.154 69 G CA 0.683 45.916 45.100 0.222 0.000 0.784 69 G HN 0.460 nan 8.290 nan 0.000 0.538 70 A N 0.275 123.229 122.820 0.224 0.000 1.930 70 A HA 0.146 4.466 4.320 0.001 0.000 0.217 70 A C 2.103 179.883 177.584 0.327 0.000 1.175 70 A CA 1.305 53.484 52.037 0.236 0.000 0.627 70 A CB -0.459 18.703 19.000 0.268 0.000 0.815 70 A HN 0.379 nan 8.150 nan 0.000 0.443 71 F N 0.550 120.611 119.950 0.186 0.000 2.113 71 F HA -0.114 4.413 4.527 0.001 0.000 0.297 71 F C 2.707 178.508 175.800 0.002 0.000 1.103 71 F CA 1.766 59.844 58.000 0.130 0.000 1.248 71 F CB -0.416 38.613 39.000 0.049 0.000 0.999 71 F HN 0.229 nan 8.300 nan 0.000 0.475 72 S N 0.229 116.105 115.700 0.293 0.000 2.365 72 S HA -0.254 4.217 4.470 0.001 0.000 0.225 72 S C 1.750 176.340 174.600 -0.016 0.000 1.039 72 S CA 2.078 60.360 58.200 0.137 0.000 1.033 72 S CB -0.686 62.886 63.200 0.620 0.000 0.887 72 S HN 0.524 nan 8.310 nan 0.000 0.447 73 D N 0.417 120.853 120.400 0.060 0.000 2.264 73 D HA 0.003 4.644 4.640 0.001 0.000 0.208 73 D C 1.985 178.246 176.300 -0.065 0.000 0.966 73 D CA 1.040 55.045 54.000 0.008 0.000 0.864 73 D CB -0.951 39.871 40.800 0.037 0.000 0.933 73 D HN 0.559 nan 8.370 nan 0.000 0.499 74 G N 0.831 109.560 108.800 -0.118 0.000 2.422 74 G HA2 -0.158 3.803 3.960 0.001 0.000 0.218 74 G HA3 -0.158 3.803 3.960 0.001 0.000 0.218 74 G C 1.608 176.367 174.900 -0.236 0.000 1.140 74 G CA 0.047 45.054 45.100 -0.156 0.000 0.775 74 G HN 0.283 nan 8.290 nan 0.000 0.545 75 L N 0.577 121.567 121.223 -0.389 0.000 2.549 75 L HA 0.110 4.451 4.340 0.001 0.000 0.229 75 L C 2.831 179.511 176.870 -0.316 0.000 1.158 75 L CA 0.513 55.106 54.840 -0.413 0.000 0.842 75 L CB -0.091 41.631 42.059 -0.561 0.000 0.952 75 L HN 0.280 nan 8.230 nan 0.000 0.452 76 A N -1.496 121.110 122.820 -0.357 0.000 2.238 76 A HA 0.035 4.355 4.320 0.001 0.000 0.210 76 A C 0.731 177.823 177.584 -0.820 0.000 1.179 76 A CA 0.264 51.990 52.037 -0.518 0.000 0.827 76 A CB -0.375 18.244 19.000 -0.634 0.000 0.856 76 A HN 0.500 nan 8.150 nan 0.000 0.488 77 H N -0.987 117.997 119.070 -0.143 0.000 2.676 77 H HA 0.356 4.913 4.556 0.001 0.000 0.238 77 H C 0.845 176.098 175.328 -0.125 0.000 1.276 77 H CA -0.332 55.637 56.048 -0.133 0.000 0.983 77 H CB 0.261 29.923 29.762 -0.167 0.000 2.000 77 H HN 0.229 nan 8.280 nan 0.000 0.584 78 L N -0.351 120.814 121.223 -0.097 0.000 2.191 78 L HA -0.142 4.199 4.340 0.001 0.000 0.212 78 L C 1.305 178.145 176.870 -0.050 0.000 1.103 78 L CA 1.240 56.027 54.840 -0.088 0.000 0.769 78 L CB 0.029 42.015 42.059 -0.122 0.000 0.908 78 L HN 0.369 nan 8.230 nan 0.000 0.438 79 D N -0.229 120.149 120.400 -0.037 0.000 2.371 79 D HA -0.096 4.545 4.640 0.001 0.000 0.221 79 D C 0.610 176.894 176.300 -0.027 0.000 0.986 79 D CA 0.608 54.591 54.000 -0.028 0.000 0.899 79 D CB 0.030 40.817 40.800 -0.022 0.000 0.902 79 D HN 0.153 nan 8.370 nan 0.000 0.530 80 N N -0.284 118.406 118.700 -0.016 0.000 2.666 80 N HA 0.065 4.806 4.740 0.001 0.000 0.253 80 N C 0.300 175.788 175.510 -0.037 0.000 1.621 80 N CA -0.044 52.983 53.050 -0.038 0.000 0.785 80 N CB -0.234 38.228 38.487 -0.041 0.000 1.332 80 N HN -0.080 nan 8.380 nan 0.000 0.514 81 L N 0.163 121.379 121.223 -0.013 0.000 2.141 81 L HA -0.036 4.305 4.340 0.001 0.000 0.209 81 L C 2.097 179.023 176.870 0.093 0.000 1.094 81 L CA 0.924 55.816 54.840 0.087 0.000 0.763 81 L CB -0.113 42.007 42.059 0.101 0.000 0.908 81 L HN 0.320 nan 8.230 nan 0.000 0.437 82 K N 0.162 120.518 120.400 -0.073 0.000 2.025 82 K HA -0.101 4.220 4.320 0.001 0.000 0.207 82 K C 2.193 178.752 176.600 -0.068 0.000 1.049 82 K CA 1.418 57.553 56.287 -0.252 0.000 0.933 82 K CB -0.518 31.638 32.500 -0.574 0.000 0.714 82 K HN 0.381 nan 8.250 nan 0.000 0.438 83 G N 0.810 109.564 108.800 -0.077 0.000 2.421 83 G HA2 -0.243 3.717 3.960 0.001 0.000 0.216 83 G HA3 -0.243 3.717 3.960 0.001 0.000 0.216 83 G C 1.532 176.370 174.900 -0.104 0.000 1.171 83 G CA 1.308 46.373 45.100 -0.058 0.000 0.775 83 G HN 0.220 nan 8.290 nan 0.000 0.543 84 T N 0.686 115.123 114.554 -0.194 0.000 2.759 84 T HA -0.066 4.285 4.350 0.001 0.000 0.269 84 T C 1.672 176.093 174.700 -0.465 0.000 1.042 84 T CA 1.019 62.871 62.100 -0.413 0.000 1.140 84 T CB -0.248 68.248 68.868 -0.620 0.000 0.864 84 T HN 0.243 nan 8.240 nan 0.000 0.455 85 F N 0.372 120.312 119.950 -0.016 0.000 2.695 85 F HA 0.528 5.056 4.527 0.001 0.000 0.303 85 F C 2.046 177.897 175.800 0.085 0.000 1.091 85 F CA -0.682 57.325 58.000 0.011 0.000 1.300 85 F CB -0.517 38.466 39.000 -0.029 0.000 1.071 85 F HN 0.062 nan 8.300 nan 0.000 0.578 86 A N 0.159 123.147 122.820 0.280 0.000 1.892 86 A HA -0.238 4.083 4.320 0.001 0.000 0.218 86 A C 2.287 179.929 177.584 0.096 0.000 1.188 86 A CA 2.714 54.902 52.037 0.253 0.000 0.631 86 A CB -1.226 17.909 19.000 0.225 0.000 0.822 86 A HN 0.319 nan 8.150 nan 0.000 0.447 87 T N 0.269 114.868 114.554 0.075 0.000 2.821 87 T HA -0.017 4.333 4.350 0.001 0.000 0.267 87 T C 1.768 176.526 174.700 0.096 0.000 1.046 87 T CA 1.282 63.414 62.100 0.054 0.000 1.139 87 T CB -0.323 68.564 68.868 0.033 0.000 0.871 87 T HN 0.355 nan 8.240 nan 0.000 0.454 88 L N 0.923 122.244 121.223 0.163 0.000 2.141 88 L HA -0.069 4.271 4.340 0.001 0.000 0.209 88 L C 2.858 179.924 176.870 0.326 0.000 1.094 88 L CA 0.881 55.887 54.840 0.276 0.000 0.763 88 L CB -0.508 41.749 42.059 0.329 0.000 0.908 88 L HN 0.299 nan 8.230 nan 0.000 0.437 89 S N -0.225 115.588 115.700 0.188 0.000 2.368 89 S HA -0.181 4.289 4.470 0.001 0.000 0.224 89 S C 1.813 176.454 174.600 0.069 0.000 1.029 89 S CA 1.228 59.526 58.200 0.162 0.000 0.988 89 S CB -0.023 63.221 63.200 0.075 0.000 0.838 89 S HN 0.420 nan 8.310 nan 0.000 0.462 90 E N 0.310 120.518 120.200 0.014 0.000 2.051 90 E HA -0.154 4.197 4.350 0.001 0.000 0.192 90 E C 2.093 178.666 176.600 -0.045 0.000 0.991 90 E CA 1.347 57.723 56.400 -0.040 0.000 0.799 90 E CB -0.314 29.370 29.700 -0.027 0.000 0.748 90 E HN 0.403 nan 8.360 nan 0.000 0.449 91 L N 0.790 122.020 121.223 0.013 0.000 2.012 91 L HA -0.205 4.135 4.340 0.001 0.000 0.210 91 L C 2.010 178.812 176.870 -0.113 0.000 1.073 91 L CA 2.035 56.846 54.840 -0.049 0.000 0.748 91 L CB -0.510 41.533 42.059 -0.028 0.000 0.891 91 L HN 0.110 nan 8.230 nan 0.000 0.431 92 H N -2.142 116.919 119.070 -0.015 0.000 2.421 92 H HA -0.177 4.380 4.556 0.001 0.000 0.298 92 H C 2.360 177.627 175.328 -0.102 0.000 1.087 92 H CA 1.791 57.879 56.048 0.068 0.000 1.330 92 H CB -0.546 29.462 29.762 0.409 0.000 1.388 92 H HN 0.568 nan 8.280 nan 0.000 0.526 93 C N 0.181 119.259 119.300 -0.369 0.000 2.631 93 C HA -0.064 4.397 4.460 0.001 0.000 0.283 93 C C 2.272 177.070 174.990 -0.321 0.000 1.295 93 C CA 0.838 59.411 59.018 -0.741 0.000 1.697 93 C CB -0.402 26.615 27.740 -1.205 0.000 2.128 93 C HN 0.538 nan 8.230 nan 0.000 0.503 94 D N 0.261 120.520 120.400 -0.235 0.000 2.194 94 D HA -0.036 4.604 4.640 0.001 0.000 0.204 94 D C 2.134 178.282 176.300 -0.253 0.000 0.964 94 D CA 0.987 54.910 54.000 -0.129 0.000 0.846 94 D CB -0.219 40.566 40.800 -0.026 0.000 0.962 94 D HN 0.531 nan 8.370 nan 0.000 0.490 95 K N 0.153 120.349 120.400 -0.340 0.000 2.262 95 K HA 0.203 4.523 4.320 0.001 0.000 0.200 95 K C 2.243 178.466 176.600 -0.627 0.000 1.058 95 K CA 0.102 56.150 56.287 -0.399 0.000 0.974 95 K CB 0.029 32.415 32.500 -0.191 0.000 0.910 95 K HN 0.155 nan 8.250 nan 0.000 0.484 96 L N 0.524 121.463 121.223 -0.474 0.000 2.446 96 L HA 0.073 4.414 4.340 0.001 0.000 0.219 96 L C -0.217 176.552 176.870 -0.168 0.000 1.116 96 L CA 0.208 54.858 54.840 -0.316 0.000 0.844 96 L CB -0.526 41.371 42.059 -0.270 0.000 0.970 96 L HN 0.320 nan 8.230 nan 0.000 0.457 97 H N -1.325 117.790 119.070 0.076 0.000 2.826 97 H HA -0.102 4.455 4.556 0.001 0.000 0.306 97 H C -0.301 175.204 175.328 0.295 0.000 1.235 97 H CA 0.140 56.278 56.048 0.150 0.000 1.150 97 H CB -2.227 27.606 29.762 0.118 0.000 1.409 97 H HN 0.074 nan 8.280 nan 0.000 0.420 98 V N 1.599 121.691 119.914 0.296 0.000 2.385 98 V HA 0.043 4.163 4.120 0.001 0.000 0.269 98 V C 0.993 177.196 176.094 0.182 0.000 1.043 98 V CA -0.569 61.828 62.300 0.160 0.000 0.906 98 V CB 1.723 33.494 31.823 -0.087 0.000 0.995 98 V HN 0.262 nan 8.190 nan 0.000 0.467 99 D N 7.795 128.284 120.400 0.149 0.000 2.472 99 D HA 0.056 4.696 4.640 0.001 0.000 0.248 99 D C -1.487 174.585 176.300 -0.379 0.000 1.174 99 D CA -1.543 52.440 54.000 -0.028 0.000 0.883 99 D CB 1.785 42.609 40.800 0.040 0.000 1.149 99 D HN 0.237 nan 8.370 nan 0.000 0.488 100 P HA -0.158 nan 4.420 nan 0.000 0.220 100 P C 0.987 178.027 177.300 -0.433 0.000 1.144 100 P CA 0.829 63.533 63.100 -0.659 0.000 0.800 100 P CB 0.306 31.735 31.700 -0.451 0.000 0.772 101 E N 0.120 120.159 120.200 -0.268 0.000 2.160 101 E HA -0.210 4.141 4.350 0.001 0.000 0.195 101 E C 1.737 178.242 176.600 -0.158 0.000 0.991 101 E CA 1.408 57.725 56.400 -0.138 0.000 0.810 101 E CB -1.065 28.599 29.700 -0.060 0.000 0.742 101 E HN 0.163 nan 8.360 nan 0.000 0.466 102 N N -0.468 118.071 118.700 -0.268 0.000 2.289 102 N HA -0.136 4.605 4.740 0.001 0.000 0.184 102 N C 1.289 176.692 175.510 -0.180 0.000 1.016 102 N CA 0.989 53.917 53.050 -0.203 0.000 0.872 102 N CB -0.254 38.076 38.487 -0.261 0.000 0.973 102 N HN 0.243 nan 8.380 nan 0.000 0.433 103 F N 1.382 121.307 119.950 -0.042 0.000 2.325 103 F HA 0.069 4.596 4.527 0.001 0.000 0.299 103 F C 2.325 178.097 175.800 -0.047 0.000 1.090 103 F CA 0.429 58.392 58.000 -0.062 0.000 1.392 103 F CB -0.336 38.600 39.000 -0.107 0.000 1.053 103 F HN -0.068 nan 8.300 nan 0.000 0.521 104 R N 0.233 120.787 120.500 0.089 0.000 2.073 104 R HA -0.014 4.327 4.340 0.001 0.000 0.229 104 R C 2.296 178.598 176.300 0.003 0.000 1.120 104 R CA 0.868 56.995 56.100 0.045 0.000 0.967 104 R CB -0.947 29.358 30.300 0.009 0.000 0.862 104 R HN 0.344 nan 8.270 nan 0.000 0.436 105 L N 0.573 121.757 121.223 -0.064 0.000 2.027 105 L HA -0.179 4.161 4.340 0.001 0.000 0.206 105 L C 2.506 179.365 176.870 -0.019 0.000 1.074 105 L CA 0.764 55.508 54.840 -0.161 0.000 0.745 105 L CB -0.490 41.355 42.059 -0.356 0.000 0.898 105 L HN 0.120 nan 8.230 nan 0.000 0.433 106 L N 0.351 121.591 121.223 0.027 0.000 2.046 106 L HA -0.079 4.262 4.340 0.001 0.000 0.208 106 L C 2.378 179.266 176.870 0.030 0.000 1.077 106 L CA 2.118 56.989 54.840 0.052 0.000 0.747 106 L CB -1.107 41.002 42.059 0.084 0.000 0.896 106 L HN 0.145 nan 8.230 nan 0.000 0.432 107 G N -0.667 108.161 108.800 0.047 0.000 2.469 107 G HA2 -0.331 3.630 3.960 0.001 0.000 0.220 107 G HA3 -0.331 3.630 3.960 0.001 0.000 0.220 107 G C 1.445 176.383 174.900 0.063 0.000 1.136 107 G CA 0.982 46.114 45.100 0.052 0.000 0.759 107 G HN 0.470 nan 8.290 nan 0.000 0.562 108 N N 0.061 118.801 118.700 0.068 0.000 2.300 108 N HA -0.045 4.695 4.740 0.001 0.000 0.179 108 N C 2.277 177.835 175.510 0.080 0.000 1.016 108 N CA 0.749 53.850 53.050 0.085 0.000 0.876 108 N CB -0.228 38.314 38.487 0.091 0.000 0.979 108 N HN 0.198 nan 8.380 nan 0.000 0.432 109 V N 1.316 121.280 119.914 0.084 0.000 2.548 109 V HA -0.114 4.007 4.120 0.001 0.000 0.249 109 V C 2.257 178.346 176.094 -0.007 0.000 1.055 109 V CA 0.714 63.051 62.300 0.062 0.000 1.065 109 V CB -0.375 31.497 31.823 0.083 0.000 0.681 109 V HN 0.172 nan 8.190 nan 0.000 0.462 110 L N 0.032 121.238 121.223 -0.028 0.000 2.017 110 L HA -0.091 4.249 4.340 0.001 0.000 0.208 110 L C 2.384 179.196 176.870 -0.095 0.000 1.073 110 L CA 1.885 56.673 54.840 -0.086 0.000 0.745 110 L CB -0.578 41.391 42.059 -0.151 0.000 0.894 110 L HN 0.116 nan 8.230 nan 0.000 0.432 111 V N -0.989 118.905 119.914 -0.033 0.000 2.332 111 V HA -0.379 3.742 4.120 0.001 0.000 0.248 111 V C 2.670 178.668 176.094 -0.160 0.000 1.055 111 V CA 1.945 64.223 62.300 -0.036 0.000 1.038 111 V CB -0.811 31.103 31.823 0.152 0.000 0.651 111 V HN 0.658 nan 8.190 nan 0.000 0.450 112 C N -0.884 118.377 119.300 -0.065 0.000 2.429 112 C HA -0.107 4.353 4.460 0.001 0.000 0.277 112 C C 2.734 177.663 174.990 -0.100 0.000 1.262 112 C CA 0.931 59.910 59.018 -0.065 0.000 1.733 112 C CB -0.806 26.919 27.740 -0.025 0.000 2.010 112 C HN 0.450 nan 8.230 nan 0.000 0.483 113 V N 0.956 120.811 119.914 -0.099 0.000 2.358 113 V HA -0.174 3.947 4.120 0.001 0.000 0.246 113 V C 2.271 178.303 176.094 -0.104 0.000 1.047 113 V CA 1.766 64.040 62.300 -0.043 0.000 1.035 113 V CB -0.560 31.200 31.823 -0.106 0.000 0.658 113 V HN 0.548 nan 8.190 nan 0.000 0.452 114 L N 0.263 121.316 121.223 -0.285 0.000 2.131 114 L HA -0.122 4.218 4.340 0.001 0.000 0.210 114 L C 2.679 179.255 176.870 -0.490 0.000 1.092 114 L CA 1.441 56.087 54.840 -0.323 0.000 0.759 114 L CB -0.840 40.836 42.059 -0.637 0.000 0.903 114 L HN 0.343 nan 8.230 nan 0.000 0.435 115 A N -1.028 121.330 122.820 -0.770 0.000 1.930 115 A HA -0.246 4.075 4.320 0.001 0.000 0.217 115 A C 2.272 179.853 177.584 -0.005 0.000 1.175 115 A CA 1.453 53.260 52.037 -0.383 0.000 0.627 115 A CB -0.845 18.072 19.000 -0.139 0.000 0.815 115 A HN 0.517 nan 8.150 nan 0.000 0.443 116 H N -1.694 117.317 119.070 -0.098 0.000 2.326 116 H HA -0.136 4.421 4.556 0.001 0.000 0.301 116 H C 2.047 177.287 175.328 -0.147 0.000 1.081 116 H CA 1.562 57.566 56.048 -0.073 0.000 1.334 116 H CB -0.177 29.556 29.762 -0.049 0.000 1.385 116 H HN 0.648 nan 8.280 nan 0.000 0.504 117 H N -0.678 118.221 119.070 -0.286 0.000 2.321 117 H HA -0.132 4.425 4.556 0.001 0.000 0.300 117 H C 1.867 176.828 175.328 -0.612 0.000 1.087 117 H CA 1.777 57.497 56.048 -0.546 0.000 1.319 117 H CB -0.112 29.225 29.762 -0.708 0.000 1.379 117 H HN 0.365 nan 8.280 nan 0.000 0.501 118 F N -0.017 119.929 119.950 -0.008 0.000 2.698 118 F HA 0.147 4.675 4.527 0.001 0.000 0.295 118 F C 1.987 177.816 175.800 0.048 0.000 1.124 118 F CA 0.555 58.574 58.000 0.031 0.000 1.426 118 F CB -0.096 38.967 39.000 0.104 0.000 1.120 118 F HN 0.276 nan 8.300 nan 0.000 0.583 119 G N 1.840 110.733 108.800 0.155 0.000 2.611 119 G HA2 -0.485 3.475 3.960 0.001 0.000 0.301 119 G HA3 -0.485 3.475 3.960 0.001 0.000 0.301 119 G C 1.311 176.326 174.900 0.191 0.000 1.233 119 G CA 0.837 46.013 45.100 0.127 0.000 0.993 119 G HN 0.465 nan 8.290 nan 0.000 0.553 120 K N 0.883 121.364 120.400 0.134 0.000 2.209 120 K HA 0.004 4.325 4.320 0.001 0.000 0.204 120 K C 2.077 178.756 176.600 0.132 0.000 1.048 120 K CA 2.170 58.528 56.287 0.117 0.000 0.940 120 K CB -0.130 32.415 32.500 0.075 0.000 0.729 120 K HN 0.612 nan 8.250 nan 0.000 0.451 121 E N 0.136 120.441 120.200 0.175 0.000 2.478 121 E HA -0.117 4.233 4.350 0.001 0.000 0.198 121 E C -0.452 176.256 176.600 0.179 0.000 1.046 121 E CA 0.095 56.592 56.400 0.162 0.000 0.870 121 E CB 0.035 29.851 29.700 0.193 0.000 0.818 121 E HN 0.399 nan 8.360 nan 0.000 0.527 122 F N 2.255 122.259 119.950 0.090 0.000 2.441 122 F HA 0.188 4.716 4.527 0.001 0.000 0.337 122 F C 0.025 175.863 175.800 0.064 0.000 1.182 122 F CA -0.596 57.445 58.000 0.068 0.000 1.279 122 F CB -0.166 38.901 39.000 0.111 0.000 1.614 122 F HN -0.160 nan 8.300 nan 0.000 0.574 123 T N 0.945 115.390 114.554 -0.181 0.000 2.754 123 T HA 0.275 4.626 4.350 0.001 0.000 0.286 123 T C -1.728 172.848 174.700 -0.207 0.000 0.997 123 T CA -1.494 60.535 62.100 -0.118 0.000 0.982 123 T CB 1.100 69.924 68.868 -0.073 0.000 1.027 123 T HN 0.134 nan 8.240 nan 0.000 0.529 124 P HA 0.021 nan 4.420 nan 0.000 0.215 124 P C -1.505 175.729 177.300 -0.110 0.000 1.153 124 P CA 1.054 64.099 63.100 -0.091 0.000 0.853 124 P CB -1.143 30.538 31.700 -0.033 0.000 0.788 125 P HA -0.117 nan 4.420 nan 0.000 0.215 125 P C 1.692 178.923 177.300 -0.115 0.000 1.157 125 P CA 1.058 64.106 63.100 -0.086 0.000 0.863 125 P CB -0.525 31.136 31.700 -0.066 0.000 0.787 126 V N 0.153 119.964 119.914 -0.173 0.000 2.287 126 V HA -0.310 3.811 4.120 0.001 0.000 0.248 126 V C 2.782 178.722 176.094 -0.256 0.000 1.053 126 V CA 2.179 64.362 62.300 -0.194 0.000 1.027 126 V CB -1.311 30.334 31.823 -0.296 0.000 0.646 126 V HN 0.203 nan 8.190 nan 0.000 0.447 127 Q N 0.016 119.482 119.800 -0.557 0.000 2.062 127 Q HA -0.300 4.041 4.340 0.001 0.000 0.209 127 Q C 2.252 178.263 176.000 0.019 0.000 0.996 127 Q CA 2.573 58.199 55.803 -0.296 0.000 0.859 127 Q CB -0.403 28.236 28.738 -0.166 0.000 0.920 127 Q HN 0.616 nan 8.270 nan 0.000 0.415 128 A N 0.745 123.548 122.820 -0.028 0.000 1.903 128 A HA -0.233 4.087 4.320 0.001 0.000 0.219 128 A C 2.299 179.877 177.584 -0.011 0.000 1.191 128 A CA 2.276 54.307 52.037 -0.011 0.000 0.638 128 A CB -1.181 17.795 19.000 -0.041 0.000 0.823 128 A HN 0.641 nan 8.150 nan 0.000 0.451 129 A N -1.997 120.805 122.820 -0.030 0.000 1.897 129 A HA 0.002 4.322 4.320 0.001 0.000 0.215 129 A C 2.083 179.622 177.584 -0.075 0.000 1.181 129 A CA 1.418 53.405 52.037 -0.083 0.000 0.620 129 A CB -0.739 18.184 19.000 -0.128 0.000 0.821 129 A HN 0.570 nan 8.150 nan 0.000 0.443 130 Y N 0.507 120.837 120.300 0.049 0.000 2.293 130 Y HA -0.193 4.357 4.550 0.001 0.000 0.291 130 Y C 2.805 178.788 175.900 0.137 0.000 1.137 130 Y CA 1.654 59.842 58.100 0.148 0.000 1.202 130 Y CB -0.047 38.592 38.460 0.298 0.000 0.990 130 Y HN 0.347 nan 8.280 nan 0.000 0.537 131 Q N 0.446 120.389 119.800 0.238 0.000 2.124 131 Q HA -0.192 4.148 4.340 0.001 0.000 0.202 131 Q C 1.946 178.010 176.000 0.108 0.000 0.977 131 Q CA 1.376 57.280 55.803 0.168 0.000 0.850 131 Q CB -0.254 28.556 28.738 0.120 0.000 0.901 131 Q HN 0.543 nan 8.270 nan 0.000 0.429 132 K N 0.092 120.517 120.400 0.043 0.000 2.057 132 K HA -0.062 4.259 4.320 0.001 0.000 0.206 132 K C 2.239 178.891 176.600 0.087 0.000 1.050 132 K CA 1.069 57.375 56.287 0.032 0.000 0.935 132 K CB -0.063 32.355 32.500 -0.136 0.000 0.715 132 K HN -0.028 nan 8.250 nan 0.000 0.439 133 V N 1.652 121.588 119.914 0.035 0.000 2.295 133 V HA -0.213 3.908 4.120 0.001 0.000 0.246 133 V C 2.381 178.534 176.094 0.098 0.000 1.049 133 V CA 1.940 64.244 62.300 0.006 0.000 1.024 133 V CB -0.464 31.296 31.823 -0.104 0.000 0.648 133 V HN 0.264 nan 8.190 nan 0.000 0.447 134 V N -1.229 118.810 119.914 0.208 0.000 2.970 134 V HA 0.035 4.156 4.120 0.001 0.000 0.260 134 V C 2.257 178.429 176.094 0.130 0.000 1.100 134 V CA 1.648 64.092 62.300 0.240 0.000 1.122 134 V CB -0.902 31.067 31.823 0.243 0.000 0.721 134 V HN 0.364 nan 8.190 nan 0.000 0.483 135 A N 1.152 124.038 122.820 0.110 0.000 2.021 135 A HA 0.266 4.587 4.320 0.001 0.000 0.216 135 A C 2.294 179.905 177.584 0.045 0.000 1.163 135 A CA 1.246 53.331 52.037 0.081 0.000 0.676 135 A CB -1.097 17.959 19.000 0.093 0.000 0.818 135 A HN 0.636 nan 8.150 nan 0.000 0.453 136 G N -0.341 108.484 108.800 0.042 0.000 2.402 136 G HA2 -0.082 3.878 3.960 0.001 0.000 0.216 136 G HA3 -0.082 3.878 3.960 0.001 0.000 0.216 136 G C 1.484 176.338 174.900 -0.075 0.000 1.162 136 G CA 1.248 46.340 45.100 -0.014 0.000 0.777 136 G HN 0.268 nan 8.290 nan 0.000 0.539 137 V N 1.555 121.405 119.914 -0.107 0.000 2.307 137 V HA -0.101 4.020 4.120 0.001 0.000 0.245 137 V C 3.341 179.258 176.094 -0.296 0.000 1.045 137 V CA 1.996 64.126 62.300 -0.283 0.000 1.024 137 V CB -0.863 30.803 31.823 -0.262 0.000 0.651 137 V HN 0.457 nan 8.190 nan 0.000 0.449 138 A N 0.342 123.087 122.820 -0.124 0.000 1.940 138 A HA -0.245 4.076 4.320 0.001 0.000 0.219 138 A C 2.050 179.617 177.584 -0.028 0.000 1.176 138 A CA 2.159 54.174 52.037 -0.036 0.000 0.631 138 A CB -0.637 18.411 19.000 0.080 0.000 0.814 138 A HN 0.603 nan 8.150 nan 0.000 0.446 139 N N 0.170 118.851 118.700 -0.032 0.000 2.171 139 N HA -0.023 4.718 4.740 0.001 0.000 0.184 139 N C 1.873 177.391 175.510 0.013 0.000 1.021 139 N CA 1.481 54.530 53.050 -0.002 0.000 0.854 139 N CB -0.553 37.924 38.487 -0.016 0.000 0.994 139 N HN 0.452 nan 8.380 nan 0.000 0.426 140 A N 0.957 123.749 122.820 -0.047 0.000 1.930 140 A HA 0.021 4.342 4.320 0.001 0.000 0.217 140 A C 2.291 179.962 177.584 0.144 0.000 1.175 140 A CA 0.729 52.788 52.037 0.037 0.000 0.627 140 A CB -0.611 18.398 19.000 0.015 0.000 0.815 140 A HN 0.196 nan 8.150 nan 0.000 0.443 141 L N -1.037 120.080 121.223 -0.176 0.000 2.201 141 L HA -0.103 4.237 4.340 0.001 0.000 0.212 141 L C 2.646 179.559 176.870 0.073 0.000 1.105 141 L CA 0.871 55.541 54.840 -0.283 0.000 0.775 141 L CB -0.212 41.164 42.059 -1.138 0.000 0.913 141 L HN 0.425 nan 8.230 nan 0.000 0.440 142 A N -1.172 121.723 122.820 0.124 0.000 2.275 142 A HA -0.087 4.234 4.320 0.001 0.000 0.212 142 A C 2.064 179.815 177.584 0.278 0.000 1.201 142 A CA 0.132 52.252 52.037 0.139 0.000 0.843 142 A CB -0.665 18.332 19.000 -0.005 0.000 0.873 142 A HN 0.562 nan 8.150 nan 0.000 0.492 143 H N 0.214 119.386 119.070 0.171 0.000 2.423 143 H HA 0.021 4.578 4.556 0.001 0.000 0.297 143 H C 0.461 175.903 175.328 0.190 0.000 1.075 143 H CA 1.516 57.649 56.048 0.141 0.000 1.342 143 H CB -0.083 29.727 29.762 0.080 0.000 1.395 143 H HN 0.245 nan 8.280 nan 0.000 0.530 144 K N 0.738 121.015 120.400 -0.205 0.000 2.417 144 K HA 0.040 4.360 4.320 0.001 0.000 0.196 144 K C -0.369 176.309 176.600 0.131 0.000 1.023 144 K CA -0.351 55.843 56.287 -0.153 0.000 1.122 144 K CB -0.264 32.066 32.500 -0.285 0.000 0.850 144 K HN 0.250 nan 8.250 nan 0.000 0.521 145 Y N 2.020 122.372 120.300 0.088 0.000 2.497 145 Y HA 0.005 4.556 4.550 0.001 0.000 0.334 145 Y C 1.164 177.168 175.900 0.173 0.000 1.199 145 Y CA 0.180 58.356 58.100 0.128 0.000 1.425 145 Y CB 0.303 38.818 38.460 0.092 0.000 1.291 145 Y HN 0.303 nan 8.280 nan 0.000 0.562 146 H N 0.000 119.141 119.070 0.119 0.000 2.539 146 H HA 0.000 4.557 4.556 0.001 0.000 0.296 146 H CA 0.000 56.094 56.048 0.077 0.000 1.023 146 H CB 0.000 29.782 29.762 0.033 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496