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 2a90_1_A DATA FIRST_RESID 43 DATA SEQUENCE AHAVSVWEFE SRGKWLPYSP AVSQHLERAH AKKLTRVXLS DADPSLEQYY DATA SEQUENCE VNVRTXTQES XXXXXXXXXL TIGVRRXFYA PSSPAGKGTK WEWSGGSADS DATA SEQUENCE NNDWRPYNXH VQSIIEDAWA RGEQTLDLSN THIGLPYTIN FSNLTQLRQP DATA SEQUENCE SGPXRSIRRT QQAPYPLVK 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 43 A HA 0.000 nan 4.320 nan 0.000 0.244 43 A C 0.000 177.315 177.584 -0.449 0.000 1.274 43 A CA 0.000 51.865 52.037 -0.287 0.000 0.836 43 A CB 0.000 18.743 19.000 -0.429 0.000 0.831 44 H N -0.296 118.745 119.070 -0.048 0.000 2.865 44 H HA 0.820 5.376 4.556 -0.000 0.000 0.372 44 H C -0.199 175.072 175.328 -0.095 0.000 1.173 44 H CA -0.325 55.680 56.048 -0.072 0.000 1.147 44 H CB 2.109 31.847 29.762 -0.039 0.000 1.805 44 H HN 0.555 nan 8.280 nan 0.000 0.553 45 A N 1.256 124.054 122.820 -0.037 0.000 2.566 45 A HA 0.606 4.926 4.320 0.000 0.000 0.292 45 A C -0.635 176.904 177.584 -0.075 0.000 1.112 45 A CA -0.671 51.303 52.037 -0.105 0.000 0.707 45 A CB 1.644 20.436 19.000 -0.348 0.000 1.302 45 A HN 0.486 nan 8.150 nan 0.000 0.409 46 V N -0.984 118.952 119.914 0.037 0.000 2.667 46 V HA 0.866 4.986 4.120 0.000 0.000 0.308 46 V C 0.176 176.395 176.094 0.209 0.000 1.048 46 V CA -0.332 62.042 62.300 0.122 0.000 0.928 46 V CB 1.469 33.404 31.823 0.188 0.000 1.004 46 V HN 1.240 nan 8.190 nan 0.000 0.444 47 S N 2.647 118.522 115.700 0.292 0.000 2.429 47 S HA 0.674 5.144 4.470 0.000 0.000 0.302 47 S C -0.671 174.182 174.600 0.420 0.000 1.115 47 S CA -0.457 57.999 58.200 0.428 0.000 1.095 47 S CB 0.852 64.333 63.200 0.469 0.000 0.987 47 S HN 0.880 nan 8.310 nan 0.000 0.474 48 V N 6.047 126.130 119.914 0.283 0.000 2.357 48 V HA 0.453 4.573 4.120 0.000 0.000 0.284 48 V C -0.753 175.489 176.094 0.247 0.000 1.018 48 V CA -0.791 61.640 62.300 0.219 0.000 0.841 48 V CB 0.821 32.587 31.823 -0.095 0.000 0.991 48 V HN 0.918 nan 8.190 nan 0.000 0.437 49 W N 3.120 124.619 121.300 0.330 0.000 2.316 49 W HA 0.611 5.271 4.660 -0.000 0.000 0.321 49 W C 0.475 177.289 176.519 0.490 0.000 1.203 49 W CA -0.266 57.309 57.345 0.382 0.000 1.214 49 W CB 0.784 30.484 29.460 0.400 0.000 1.169 49 W HN 0.510 nan 8.180 nan 0.000 0.561 50 E N 1.995 122.518 120.200 0.539 0.000 2.369 50 E HA 0.616 4.966 4.350 0.000 0.000 0.270 50 E C -1.241 175.652 176.600 0.487 0.000 0.909 50 E CA -1.135 55.460 56.400 0.325 0.000 0.775 50 E CB 2.233 32.042 29.700 0.182 0.000 1.270 50 E HN 0.256 nan 8.360 nan 0.000 0.445 51 F N -1.639 118.425 119.950 0.190 0.000 2.620 51 F HA 0.556 5.083 4.527 0.000 0.000 0.320 51 F C -0.380 175.458 175.800 0.064 0.000 1.069 51 F CA -1.233 56.881 58.000 0.190 0.000 0.953 51 F CB 1.079 40.004 39.000 -0.126 0.000 1.322 51 F HN 0.239 nan 8.300 nan 0.000 0.479 52 E N 1.102 121.264 120.200 -0.062 0.000 2.194 52 E HA 0.423 4.773 4.350 0.000 0.000 0.284 52 E C -1.259 175.258 176.600 -0.138 0.000 1.035 52 E CA -0.341 55.733 56.400 -0.543 0.000 0.836 52 E CB 1.072 30.368 29.700 -0.673 0.000 1.070 52 E HN 0.652 nan 8.360 nan 0.000 0.401 53 S N 4.470 120.048 115.700 -0.203 0.000 2.737 53 S HA 0.191 4.661 4.470 0.000 0.000 0.269 53 S C -0.819 173.727 174.600 -0.090 0.000 1.150 53 S CA -0.710 57.471 58.200 -0.031 0.000 1.077 53 S CB 0.230 63.492 63.200 0.104 0.000 1.075 53 S HN 0.708 nan 8.310 nan 0.000 0.476 54 R N 2.987 123.442 120.500 -0.074 0.000 3.416 54 R HA -0.206 4.134 4.340 0.000 0.000 0.263 54 R C 0.954 177.193 176.300 -0.101 0.000 1.053 54 R CA 0.733 56.795 56.100 -0.064 0.000 0.705 54 R CB -2.660 27.633 30.300 -0.013 0.000 1.124 54 R HN 1.620 nan 8.270 nan 0.000 0.444 55 G N -0.506 108.182 108.800 -0.187 0.000 2.148 55 G HA2 -0.358 3.602 3.960 0.000 0.000 0.254 55 G HA3 -0.358 3.602 3.960 0.000 0.000 0.254 55 G C -0.017 174.769 174.900 -0.191 0.000 0.981 55 G CA 0.848 45.833 45.100 -0.192 0.000 0.670 55 G HN 0.466 nan 8.290 nan 0.000 0.528 56 K N -0.988 119.277 120.400 -0.225 0.000 2.270 56 K HA 0.471 4.791 4.320 0.000 0.000 0.255 56 K C -0.949 175.498 176.600 -0.254 0.000 0.936 56 K CA -0.877 55.325 56.287 -0.142 0.000 0.809 56 K CB 1.456 33.914 32.500 -0.070 0.000 1.131 56 K HN 0.158 nan 8.250 nan 0.000 0.427 57 W N 4.901 126.134 121.300 -0.111 0.000 2.316 57 W HA 0.288 4.948 4.660 0.000 0.000 0.339 57 W C -0.402 175.964 176.519 -0.254 0.000 1.002 57 W CA -0.619 56.628 57.345 -0.164 0.000 1.465 57 W CB 0.516 29.927 29.460 -0.081 0.000 1.300 57 W HN 0.197 nan 8.180 nan 0.000 0.378 58 L N 6.667 127.690 121.223 -0.334 0.000 2.334 58 L HA 0.452 4.792 4.340 0.000 0.000 0.277 58 L C -1.675 174.877 176.870 -0.531 0.000 1.075 58 L CA -2.164 52.373 54.840 -0.505 0.000 0.804 58 L CB 1.049 42.642 42.059 -0.777 0.000 1.174 58 L HN 0.051 nan 8.230 nan 0.000 0.438 59 P HA 0.100 nan 4.420 nan 0.000 0.280 59 P C -1.197 176.251 177.300 0.248 0.000 1.244 59 P CA -0.188 62.941 63.100 0.048 0.000 0.784 59 P CB 0.627 32.372 31.700 0.076 0.000 0.913 60 Y N 0.722 121.311 120.300 0.481 0.000 2.298 60 Y HA 0.124 4.674 4.550 0.000 0.000 0.329 60 Y C 1.889 178.037 175.900 0.414 0.000 1.293 60 Y CA 0.311 58.713 58.100 0.505 0.000 1.388 60 Y CB 0.463 39.194 38.460 0.451 0.000 1.309 60 Y HN 0.394 nan 8.280 nan 0.000 0.544 61 S N 1.285 117.248 115.700 0.438 0.000 2.589 61 S HA 0.107 4.578 4.470 0.000 0.000 0.265 61 S C -2.021 172.562 174.600 -0.029 0.000 1.342 61 S CA -0.975 57.338 58.200 0.189 0.000 1.005 61 S CB 0.925 64.173 63.200 0.080 0.000 0.909 61 S HN 0.431 nan 8.310 nan 0.000 0.555 62 P HA -0.081 nan 4.420 nan 0.000 0.215 62 P C 1.658 178.797 177.300 -0.269 0.000 1.157 62 P CA 2.092 64.727 63.100 -0.775 0.000 0.868 62 P CB -0.348 30.948 31.700 -0.673 0.000 0.788 63 A N -0.718 122.005 122.820 -0.162 0.000 1.902 63 A HA -0.158 4.162 4.320 0.000 0.000 0.217 63 A C 2.381 179.932 177.584 -0.055 0.000 1.181 63 A CA 1.907 53.889 52.037 -0.091 0.000 0.623 63 A CB -1.705 17.244 19.000 -0.085 0.000 0.818 63 A HN 0.057 nan 8.150 nan 0.000 0.443 64 V N -0.189 119.702 119.914 -0.039 0.000 2.453 64 V HA -0.166 3.954 4.120 0.000 0.000 0.247 64 V C 2.721 178.768 176.094 -0.079 0.000 1.048 64 V CA 2.163 64.427 62.300 -0.060 0.000 1.049 64 V CB -0.513 31.279 31.823 -0.053 0.000 0.672 64 V HN 0.561 nan 8.190 nan 0.000 0.457 65 S N -0.608 115.127 115.700 0.058 0.000 2.383 65 S HA -0.251 4.219 4.470 0.000 0.000 0.227 65 S C 1.954 176.573 174.600 0.032 0.000 1.026 65 S CA 1.507 59.795 58.200 0.146 0.000 0.981 65 S CB -0.247 63.296 63.200 0.572 0.000 0.818 65 S HN 0.607 nan 8.310 nan 0.000 0.472 66 Q N 0.805 120.625 119.800 0.034 0.000 2.124 66 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 66 Q C 1.903 177.898 176.000 -0.008 0.000 0.977 66 Q CA 1.669 57.493 55.803 0.035 0.000 0.850 66 Q CB -0.275 28.471 28.738 0.013 0.000 0.901 66 Q HN 0.708 nan 8.270 nan 0.000 0.429 67 H N -0.663 118.321 119.070 -0.143 0.000 2.357 67 H HA -0.017 4.539 4.556 0.000 0.000 0.301 67 H C 1.586 176.756 175.328 -0.265 0.000 1.082 67 H CA 1.714 57.662 56.048 -0.168 0.000 1.342 67 H CB -0.074 29.586 29.762 -0.170 0.000 1.389 67 H HN 0.275 nan 8.280 nan 0.000 0.511 68 L N -0.121 120.803 121.223 -0.499 0.000 2.056 68 L HA -0.122 4.218 4.340 0.000 0.000 0.207 68 L C 2.542 178.990 176.870 -0.702 0.000 1.078 68 L CA 1.578 55.855 54.840 -0.938 0.000 0.749 68 L CB -0.315 40.655 42.059 -1.815 0.000 0.901 68 L HN 0.300 nan 8.230 nan 0.000 0.433 69 E N 0.494 120.493 120.200 -0.335 0.000 2.077 69 E HA -0.209 4.141 4.350 0.000 0.000 0.193 69 E C 2.278 178.944 176.600 0.111 0.000 0.989 69 E CA 1.414 57.920 56.400 0.175 0.000 0.800 69 E CB 0.006 29.891 29.700 0.307 0.000 0.746 69 E HN 0.183 nan 8.360 nan 0.000 0.452 70 R N -0.554 119.933 120.500 -0.021 0.000 2.096 70 R HA -0.049 4.291 4.340 0.000 0.000 0.235 70 R C 2.240 178.509 176.300 -0.052 0.000 1.127 70 R CA 1.129 57.216 56.100 -0.022 0.000 0.968 70 R CB -0.291 29.978 30.300 -0.052 0.000 0.861 70 R HN 0.218 nan 8.270 nan 0.000 0.440 71 A N -0.257 122.470 122.820 -0.156 0.000 1.968 71 A HA -0.191 4.129 4.320 0.000 0.000 0.217 71 A C 1.826 179.410 177.584 0.001 0.000 1.169 71 A CA 1.486 53.442 52.037 -0.135 0.000 0.638 71 A CB -0.529 18.317 19.000 -0.256 0.000 0.812 71 A HN 0.410 nan 8.150 nan 0.000 0.446 72 H N -0.191 118.881 119.070 0.004 0.000 2.357 72 H HA 0.107 4.663 4.556 0.000 0.000 0.301 72 H C 2.184 177.574 175.328 0.105 0.000 1.082 72 H CA 1.735 57.865 56.048 0.136 0.000 1.342 72 H CB -0.153 29.822 29.762 0.355 0.000 1.389 72 H HN 0.379 nan 8.280 nan 0.000 0.511 73 A N 1.081 124.029 122.820 0.214 0.000 1.908 73 A HA -0.166 4.154 4.320 0.000 0.000 0.218 73 A C 2.044 179.649 177.584 0.034 0.000 1.181 73 A CA 1.738 53.855 52.037 0.132 0.000 0.627 73 A CB -0.306 18.771 19.000 0.128 0.000 0.818 73 A HN 0.458 nan 8.150 nan 0.000 0.445 74 K N -0.363 120.044 120.400 0.012 0.000 2.551 74 K HA -0.003 4.317 4.320 0.000 0.000 0.192 74 K C -0.357 176.225 176.600 -0.030 0.000 1.027 74 K CA 0.317 56.598 56.287 -0.010 0.000 1.059 74 K CB 0.097 32.587 32.500 -0.017 0.000 0.831 74 K HN 0.382 nan 8.250 nan 0.000 0.508 75 K N 0.381 120.743 120.400 -0.063 0.000 3.069 75 K HA -0.191 4.130 4.320 0.000 0.000 0.267 75 K C -0.122 176.450 176.600 -0.047 0.000 1.082 75 K CA 0.702 56.937 56.287 -0.087 0.000 0.782 75 K CB -2.401 30.061 32.500 -0.063 0.000 1.230 75 K HN 0.269 nan 8.250 nan 0.000 0.488 76 L N -0.242 120.961 121.223 -0.034 0.000 2.456 76 L HA 0.164 4.504 4.340 0.000 0.000 0.257 76 L C 1.899 178.776 176.870 0.012 0.000 1.162 76 L CA -0.199 54.633 54.840 -0.013 0.000 0.808 76 L CB 0.730 42.774 42.059 -0.025 0.000 1.136 76 L HN 0.057 nan 8.230 nan 0.000 0.466 77 T N -1.047 113.528 114.554 0.035 0.000 3.071 77 T HA 0.164 4.514 4.350 0.000 0.000 0.239 77 T C 0.629 175.398 174.700 0.115 0.000 0.997 77 T CA 0.290 62.433 62.100 0.072 0.000 1.134 77 T CB 0.193 69.105 68.868 0.073 0.000 0.928 77 T HN 0.387 nan 8.240 nan 0.000 0.453 78 R N 1.063 121.635 120.500 0.120 0.000 2.460 78 R HA 0.737 5.077 4.340 0.000 0.000 0.303 78 R C -1.224 175.158 176.300 0.136 0.000 0.968 78 R CA -0.373 55.852 56.100 0.209 0.000 0.889 78 R CB 2.111 32.521 30.300 0.184 0.000 1.123 78 R HN 0.044 nan 8.270 nan 0.000 0.455 82 S N -0.432 115.209 115.700 -0.100 0.000 2.442 82 S HA -0.144 4.327 4.470 0.000 0.000 0.236 82 S C 1.134 175.631 174.600 -0.173 0.000 1.007 82 S CA 1.486 59.613 58.200 -0.121 0.000 0.965 82 S CB -0.289 62.874 63.200 -0.061 0.000 0.773 82 S HN 0.328 nan 8.310 nan 0.000 0.504 83 D N 2.367 122.624 120.400 -0.238 0.000 2.218 83 D HA 0.072 4.712 4.640 0.000 0.000 0.204 83 D C 1.913 177.965 176.300 -0.414 0.000 0.976 83 D CA 1.420 55.223 54.000 -0.328 0.000 0.853 83 D CB -0.345 40.200 40.800 -0.424 0.000 0.939 83 D HN 0.629 nan 8.370 nan 0.000 0.481 84 A N -0.702 121.834 122.820 -0.474 0.000 2.140 84 A HA 0.066 4.386 4.320 0.000 0.000 0.209 84 A C 0.507 177.973 177.584 -0.197 0.000 1.181 84 A CA 0.115 51.949 52.037 -0.338 0.000 0.824 84 A CB 0.687 19.486 19.000 -0.334 0.000 0.879 84 A HN 0.020 nan 8.150 nan 0.000 0.480 85 D N -0.744 119.545 120.400 -0.185 0.000 2.336 85 D HA 0.252 4.892 4.640 0.000 0.000 0.248 85 D C -2.394 173.825 176.300 -0.136 0.000 1.326 85 D CA -1.660 52.256 54.000 -0.139 0.000 0.973 85 D CB 1.664 42.384 40.800 -0.133 0.000 1.255 85 D HN -0.052 nan 8.370 nan 0.000 0.558 86 P HA -0.138 nan 4.420 nan 0.000 0.224 86 P C 0.960 178.209 177.300 -0.085 0.000 1.142 86 P CA 0.787 63.833 63.100 -0.090 0.000 0.778 86 P CB 0.075 31.733 31.700 -0.070 0.000 0.764 87 S N -1.436 114.203 115.700 -0.102 0.000 2.558 87 S HA 0.074 4.544 4.470 0.000 0.000 0.217 87 S C 1.089 175.591 174.600 -0.163 0.000 0.975 87 S CA -0.165 57.973 58.200 -0.102 0.000 0.912 87 S CB -0.974 62.171 63.200 -0.092 0.000 0.776 87 S HN 0.099 nan 8.310 nan 0.000 0.526 88 L N 2.951 124.033 121.223 -0.235 0.000 2.480 88 L HA 0.256 4.596 4.340 0.000 0.000 0.243 88 L C 1.326 178.126 176.870 -0.117 0.000 1.315 88 L CA -0.446 54.119 54.840 -0.458 0.000 1.231 88 L CB -0.394 41.319 42.059 -0.575 0.000 1.444 88 L HN 0.281 nan 8.230 nan 0.000 0.409 89 E N 0.946 121.158 120.200 0.021 0.000 2.154 89 E HA -0.295 4.055 4.350 0.000 0.000 0.240 89 E C 0.404 177.104 176.600 0.167 0.000 1.059 89 E CA 1.497 57.962 56.400 0.109 0.000 0.954 89 E CB -0.091 29.680 29.700 0.119 0.000 0.842 89 E HN 0.574 nan 8.360 nan 0.000 0.508 90 Q N -0.100 119.860 119.800 0.267 0.000 3.075 90 Q HA 0.199 4.539 4.340 0.000 0.000 0.318 90 Q C -1.492 174.646 176.000 0.231 0.000 0.907 90 Q CA -0.135 55.774 55.803 0.177 0.000 0.882 90 Q CB 0.705 29.493 28.738 0.083 0.000 1.386 90 Q HN 0.237 nan 8.270 nan 0.000 0.408 91 Y N 1.038 121.367 120.300 0.048 0.000 2.425 91 Y HA 0.185 4.735 4.550 0.000 0.000 0.347 91 Y C -0.290 175.685 175.900 0.125 0.000 0.976 91 Y CA -0.988 57.148 58.100 0.061 0.000 1.190 91 Y CB 0.494 38.964 38.460 0.017 0.000 1.136 91 Y HN 0.263 nan 8.280 nan 0.000 0.517 92 Y N 3.775 124.130 120.300 0.091 0.000 2.328 92 Y HA 0.657 5.207 4.550 0.000 0.000 0.337 92 Y C -1.454 174.488 175.900 0.070 0.000 0.966 92 Y CA -1.913 56.225 58.100 0.063 0.000 1.136 92 Y CB 0.801 39.280 38.460 0.032 0.000 1.170 92 Y HN 0.299 nan 8.280 nan 0.000 0.470 93 V N 7.556 127.489 119.914 0.032 0.000 2.384 93 V HA 0.273 4.393 4.120 0.000 0.000 0.287 93 V C -0.409 175.596 176.094 -0.148 0.000 1.020 93 V CA -0.906 61.317 62.300 -0.129 0.000 0.850 93 V CB 1.346 33.161 31.823 -0.014 0.000 0.987 93 V HN 0.809 nan 8.190 nan 0.000 0.436 94 N N 4.446 122.970 118.700 -0.294 0.000 2.437 94 N HA 0.191 4.931 4.740 0.000 0.000 0.259 94 N C 0.503 176.045 175.510 0.055 0.000 0.983 94 N CA -0.177 52.827 53.050 -0.078 0.000 0.937 94 N CB 2.021 40.428 38.487 -0.134 0.000 1.122 94 N HN 0.337 nan 8.380 nan 0.000 0.499 95 V N 4.166 124.154 119.914 0.122 0.000 3.141 95 V HA -0.063 4.057 4.120 0.000 0.000 0.265 95 V C 2.249 178.453 176.094 0.184 0.000 1.126 95 V CA 1.192 63.617 62.300 0.209 0.000 1.141 95 V CB -0.466 31.488 31.823 0.219 0.000 0.743 95 V HN 0.570 nan 8.190 nan 0.000 0.492 96 R N 0.713 121.287 120.500 0.122 0.000 2.075 96 R HA 0.007 4.347 4.340 0.000 0.000 0.220 96 R C 1.510 177.860 176.300 0.084 0.000 1.118 96 R CA 1.231 57.388 56.100 0.094 0.000 0.986 96 R CB -0.254 30.091 30.300 0.075 0.000 0.884 96 R HN 0.650 nan 8.270 nan 0.000 0.439 100 Q N 0.232 120.046 119.800 0.023 0.000 2.353 100 Q HA 0.558 4.898 4.340 0.000 0.000 0.268 100 Q C -1.391 174.556 176.000 -0.089 0.000 1.045 100 Q CA -0.606 55.186 55.803 -0.019 0.000 0.811 100 Q CB 1.890 30.710 28.738 0.138 0.000 1.305 100 Q HN 0.754 nan 8.270 nan 0.000 0.447 101 E N 1.647 121.763 120.200 -0.140 0.000 2.222 101 E HA 0.508 4.858 4.350 0.000 0.000 0.267 101 E C -1.202 175.313 176.600 -0.143 0.000 0.884 101 E CA -0.525 55.820 56.400 -0.092 0.000 0.764 101 E CB 2.157 31.864 29.700 0.012 0.000 1.169 101 E HN 0.758 nan 8.360 nan 0.000 0.413 113 T N 1.292 115.835 114.554 -0.018 0.000 3.081 113 T HA 0.317 4.667 4.350 0.000 0.000 0.255 113 T C 0.587 175.289 174.700 0.004 0.000 1.113 113 T CA -0.039 62.057 62.100 -0.006 0.000 1.082 113 T CB -0.165 68.697 68.868 -0.010 0.000 0.939 113 T HN 0.236 nan 8.240 nan 0.000 0.506 114 I N 1.824 122.398 120.570 0.007 0.000 2.598 114 I HA 0.421 4.592 4.170 0.000 0.000 0.284 114 I C 0.706 176.882 176.117 0.098 0.000 1.140 114 I CA -0.615 60.706 61.300 0.036 0.000 1.420 114 I CB 0.348 38.376 38.000 0.046 0.000 1.387 114 I HN 0.084 nan 8.210 nan 0.000 0.553 115 G N 6.273 115.131 108.800 0.097 0.000 2.527 115 G HA2 0.477 4.437 3.960 0.000 0.000 0.248 115 G HA3 0.477 4.437 3.960 0.000 0.000 0.248 115 G C -0.789 174.378 174.900 0.446 0.000 1.231 115 G CA -0.421 44.826 45.100 0.245 0.000 0.838 115 G HN 0.612 nan 8.290 nan 0.000 0.570 116 V N 1.953 122.187 119.914 0.533 0.000 2.971 116 V HA 0.777 4.897 4.120 0.000 0.000 0.309 116 V C -0.154 176.153 176.094 0.356 0.000 1.130 116 V CA -0.873 61.781 62.300 0.590 0.000 0.964 116 V CB 2.222 34.359 31.823 0.523 0.000 1.029 116 V HN 1.148 nan 8.190 nan 0.000 0.427 117 R N 2.800 123.411 120.500 0.185 0.000 2.710 117 R HA 0.770 5.110 4.340 0.000 0.000 0.270 117 R C -1.016 175.051 176.300 -0.389 0.000 1.021 117 R CA -1.015 54.947 56.100 -0.231 0.000 0.889 117 R CB 2.574 32.514 30.300 -0.600 0.000 1.243 117 R HN 0.648 nan 8.270 nan 0.000 0.464 121 Y N 0.670 121.056 120.300 0.142 0.000 2.576 121 Y HA 0.790 5.340 4.550 -0.000 0.000 0.346 121 Y C 0.309 176.239 175.900 0.048 0.000 1.018 121 Y CA -1.194 56.945 58.100 0.064 0.000 1.050 121 Y CB 1.932 40.400 38.460 0.014 0.000 1.280 121 Y HN 0.812 nan 8.280 nan 0.000 0.474 122 A N 2.131 125.069 122.820 0.197 0.000 2.346 122 A HA 0.337 4.657 4.320 0.000 0.000 0.252 122 A C -1.944 175.710 177.584 0.118 0.000 1.089 122 A CA -1.157 50.953 52.037 0.123 0.000 0.797 122 A CB -0.122 18.939 19.000 0.102 0.000 1.047 122 A HN 0.647 nan 8.150 nan 0.000 0.494 123 P HA -0.116 nan 4.420 nan 0.000 0.220 123 P C 1.437 178.775 177.300 0.063 0.000 1.148 123 P CA 1.912 65.047 63.100 0.059 0.000 0.803 123 P CB 0.117 31.832 31.700 0.024 0.000 0.782 124 S N -1.866 113.877 115.700 0.072 0.000 2.561 124 S HA 0.020 4.490 4.470 0.000 0.000 0.225 124 S C 1.067 175.722 174.600 0.091 0.000 0.977 124 S CA -0.096 58.148 58.200 0.073 0.000 0.926 124 S CB -1.153 62.088 63.200 0.069 0.000 0.769 124 S HN 0.161 nan 8.310 nan 0.000 0.533 125 S N 2.165 117.930 115.700 0.108 0.000 2.617 125 S HA 0.326 4.796 4.470 0.000 0.000 0.259 125 S C -1.915 172.729 174.600 0.073 0.000 1.301 125 S CA -1.028 57.237 58.200 0.107 0.000 0.984 125 S CB 0.013 63.298 63.200 0.143 0.000 0.954 125 S HN 0.041 nan 8.310 nan 0.000 0.572 126 P HA -0.006 nan 4.420 nan 0.000 0.216 126 P C 1.643 178.971 177.300 0.048 0.000 1.153 126 P CA 1.833 64.970 63.100 0.062 0.000 0.848 126 P CB -0.309 31.447 31.700 0.093 0.000 0.787 127 A N -0.083 122.720 122.820 -0.029 0.000 1.908 127 A HA -0.129 4.191 4.320 0.000 0.000 0.218 127 A C 2.483 180.157 177.584 0.150 0.000 1.181 127 A CA 2.242 54.269 52.037 -0.016 0.000 0.627 127 A CB -1.906 16.844 19.000 -0.417 0.000 0.818 127 A HN 0.292 nan 8.150 nan 0.000 0.445 128 G N -0.681 108.175 108.800 0.095 0.000 2.403 128 G HA2 -0.136 3.824 3.960 0.000 0.000 0.216 128 G HA3 -0.136 3.824 3.960 0.000 0.000 0.216 128 G C 1.543 176.493 174.900 0.083 0.000 1.154 128 G CA 0.888 46.051 45.100 0.106 0.000 0.784 128 G HN 0.588 nan 8.290 nan 0.000 0.538 129 K N -0.091 120.351 120.400 0.070 0.000 2.444 129 K HA 0.285 4.606 4.320 0.000 0.000 0.193 129 K C 1.263 177.885 176.600 0.037 0.000 1.024 129 K CA 0.378 56.694 56.287 0.048 0.000 1.077 129 K CB 0.418 32.946 32.500 0.046 0.000 0.833 129 K HN 0.302 nan 8.250 nan 0.000 0.517 130 G N 2.389 111.223 108.800 0.057 0.000 2.204 130 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 130 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 130 G C -0.043 174.852 174.900 -0.008 0.000 1.062 130 G CA 0.359 45.478 45.100 0.032 0.000 0.798 130 G HN 0.374 nan 8.290 nan 0.000 0.496 131 T N -2.685 111.867 114.554 -0.002 0.000 2.900 131 T HA 0.801 5.151 4.350 0.000 0.000 0.303 131 T C -0.696 173.968 174.700 -0.060 0.000 1.142 131 T CA -0.083 61.967 62.100 -0.083 0.000 1.007 131 T CB 2.696 71.480 68.868 -0.141 0.000 1.156 131 T HN 1.174 nan 8.240 nan 0.000 0.490 132 K N 0.822 121.131 120.400 -0.152 0.000 2.508 132 K HA 0.683 5.003 4.320 0.000 0.000 0.260 132 K C -1.937 174.549 176.600 -0.190 0.000 0.949 132 K CA -1.147 55.103 56.287 -0.061 0.000 0.834 132 K CB 1.894 34.406 32.500 0.020 0.000 1.365 132 K HN 0.636 nan 8.250 nan 0.000 0.437 133 W N 1.245 122.569 121.300 0.040 0.000 2.587 133 W HA 0.413 5.073 4.660 0.000 0.000 0.324 133 W C -0.469 176.223 176.519 0.288 0.000 1.040 133 W CA -0.109 57.308 57.345 0.119 0.000 1.222 133 W CB 2.085 31.610 29.460 0.109 0.000 1.381 133 W HN 0.581 nan 8.180 nan 0.000 0.483 134 E N 2.695 123.194 120.200 0.499 0.000 2.416 134 E HA 0.421 4.771 4.350 0.000 0.000 0.273 134 E C -1.046 175.882 176.600 0.548 0.000 0.935 134 E CA -1.020 55.589 56.400 0.348 0.000 0.784 134 E CB 2.364 32.166 29.700 0.169 0.000 1.301 134 E HN 0.412 nan 8.360 nan 0.000 0.454 135 W N 0.048 121.478 121.300 0.217 0.000 2.864 135 W HA 0.632 5.292 4.660 0.000 0.000 0.343 135 W C -0.678 175.857 176.519 0.025 0.000 1.109 135 W CA -1.080 56.373 57.345 0.180 0.000 1.192 135 W CB 0.903 30.281 29.460 -0.137 0.000 1.426 135 W HN 0.383 nan 8.180 nan 0.000 0.529 136 S N 0.274 115.919 115.700 -0.093 0.000 2.525 136 S HA 0.463 4.933 4.470 0.000 0.000 0.278 136 S C 0.922 175.343 174.600 -0.299 0.000 1.234 136 S CA 0.233 57.984 58.200 -0.749 0.000 1.058 136 S CB 0.873 63.454 63.200 -1.032 0.000 0.983 136 S HN 0.724 nan 8.310 nan 0.000 0.495 137 G N 2.186 110.700 108.800 -0.477 0.000 3.042 137 G HA2 0.387 4.347 3.960 0.000 0.000 0.212 137 G HA3 0.387 4.347 3.960 0.000 0.000 0.212 137 G C 0.753 175.588 174.900 -0.107 0.000 1.166 137 G CA 0.247 45.207 45.100 -0.234 0.000 0.767 137 G HN 0.961 nan 8.290 nan 0.000 0.546 138 G N -1.474 107.248 108.800 -0.129 0.000 2.937 138 G HA2 0.375 4.335 3.960 0.000 0.000 0.162 138 G HA3 0.375 4.335 3.960 0.000 0.000 0.162 138 G C 0.055 174.925 174.900 -0.049 0.000 1.352 138 G CA 0.843 45.902 45.100 -0.068 0.000 0.843 138 G HN 0.343 nan 8.290 nan 0.000 0.965 139 S N -1.788 113.874 115.700 -0.064 0.000 2.840 139 S HA 0.727 5.197 4.470 0.000 0.000 0.307 139 S C 1.132 175.709 174.600 -0.039 0.000 1.180 139 S CA 0.519 58.697 58.200 -0.037 0.000 0.846 139 S CB 1.223 64.403 63.200 -0.032 0.000 1.233 139 S HN 0.629 nan 8.310 nan 0.000 0.548 140 A N 0.577 123.387 122.820 -0.017 0.000 1.862 140 A HA 0.248 4.568 4.320 0.000 0.000 0.211 140 A C 0.197 177.784 177.584 0.005 0.000 1.220 140 A CA 0.991 53.028 52.037 -0.001 0.000 0.616 140 A CB -0.339 18.671 19.000 0.016 0.000 0.878 140 A HN 0.642 nan 8.150 nan 0.000 0.453 141 D N 0.611 121.019 120.400 0.013 0.000 3.088 141 D HA 0.287 4.927 4.640 0.000 0.000 0.310 141 D C -0.488 175.823 176.300 0.018 0.000 1.351 141 D CA 0.185 54.207 54.000 0.035 0.000 0.921 141 D CB 0.457 41.284 40.800 0.045 0.000 1.045 141 D HN 0.303 nan 8.370 nan 0.000 0.504 142 S N -0.252 115.434 115.700 -0.024 0.000 2.482 142 S HA 0.483 4.953 4.470 0.000 0.000 0.303 142 S C 0.412 174.949 174.600 -0.105 0.000 1.091 142 S CA -0.648 57.514 58.200 -0.063 0.000 1.057 142 S CB 2.015 65.150 63.200 -0.107 0.000 1.031 142 S HN -0.093 nan 8.310 nan 0.000 0.485 143 N N 1.201 119.886 118.700 -0.024 0.000 2.143 143 N HA 0.128 4.868 4.740 0.000 0.000 0.222 143 N C 1.179 176.779 175.510 0.149 0.000 1.264 143 N CA 0.034 53.202 53.050 0.196 0.000 0.897 143 N CB 0.156 38.840 38.487 0.329 0.000 1.092 143 N HN 0.837 nan 8.380 nan 0.000 0.516 144 N N -0.715 117.957 118.700 -0.046 0.000 2.409 144 N HA -0.093 4.647 4.740 0.000 0.000 0.179 144 N C -0.491 174.976 175.510 -0.072 0.000 1.032 144 N CA 0.783 53.823 53.050 -0.017 0.000 0.898 144 N CB 0.243 38.714 38.487 -0.027 0.000 0.971 144 N HN -0.053 nan 8.380 nan 0.000 0.441 145 D N 0.063 120.304 120.400 -0.266 0.000 2.434 145 D HA 0.183 4.823 4.640 0.000 0.000 0.275 145 D C -1.473 174.558 176.300 -0.448 0.000 1.172 145 D CA -0.565 53.278 54.000 -0.262 0.000 0.916 145 D CB -0.169 40.494 40.800 -0.229 0.000 1.041 145 D HN 0.100 nan 8.370 nan 0.000 0.501 146 W N 2.497 123.673 121.300 -0.208 0.000 2.438 146 W HA 0.513 5.173 4.660 0.000 0.000 0.324 146 W C 0.747 177.018 176.519 -0.414 0.000 1.119 146 W CA -0.786 56.385 57.345 -0.291 0.000 1.221 146 W CB 1.222 30.573 29.460 -0.183 0.000 1.253 146 W HN -0.068 nan 8.180 nan 0.000 0.555 147 R N 3.347 123.587 120.500 -0.433 0.000 2.575 147 R HA 0.389 4.729 4.340 0.000 0.000 0.293 147 R C -2.591 173.429 176.300 -0.467 0.000 0.983 147 R CA -2.037 53.699 56.100 -0.606 0.000 0.887 147 R CB 1.802 31.424 30.300 -1.131 0.000 1.184 147 R HN 0.123 nan 8.270 nan 0.000 0.445 148 P HA 0.062 nan 4.420 nan 0.000 0.275 148 P C -1.032 176.300 177.300 0.053 0.000 1.228 148 P CA -0.094 63.015 63.100 0.015 0.000 0.786 148 P CB 0.617 32.362 31.700 0.074 0.000 0.927 149 Y N 0.303 120.720 120.300 0.194 0.000 2.392 149 Y HA 0.169 4.719 4.550 0.000 0.000 0.323 149 Y C 1.835 177.773 175.900 0.064 0.000 1.291 149 Y CA -0.150 58.056 58.100 0.177 0.000 1.345 149 Y CB 0.352 38.898 38.460 0.143 0.000 1.320 149 Y HN 0.420 nan 8.280 nan 0.000 0.518 153 V N 1.901 121.737 119.914 -0.130 0.000 2.407 153 V HA -0.233 3.887 4.120 0.000 0.000 0.248 153 V C 2.150 178.133 176.094 -0.184 0.000 1.055 153 V CA 2.417 64.605 62.300 -0.186 0.000 1.049 153 V CB -0.476 31.263 31.823 -0.140 0.000 0.662 153 V HN 0.480 nan 8.190 nan 0.000 0.455 154 Q N 0.367 120.121 119.800 -0.077 0.000 2.124 154 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 154 Q C 2.498 178.469 176.000 -0.049 0.000 0.977 154 Q CA 2.021 57.812 55.803 -0.020 0.000 0.850 154 Q CB -0.285 28.532 28.738 0.132 0.000 0.901 154 Q HN 0.837 nan 8.270 nan 0.000 0.429 155 S N 0.261 115.924 115.700 -0.062 0.000 2.402 155 S HA -0.088 4.382 4.470 0.000 0.000 0.229 155 S C 1.897 176.453 174.600 -0.073 0.000 1.021 155 S CA 0.629 58.815 58.200 -0.024 0.000 0.974 155 S CB -0.151 63.069 63.200 0.033 0.000 0.800 155 S HN 0.190 nan 8.310 nan 0.000 0.484 156 I N 1.919 122.390 120.570 -0.165 0.000 2.353 156 I HA 0.023 4.193 4.170 0.000 0.000 0.248 156 I C 2.366 178.407 176.117 -0.127 0.000 1.119 156 I CA 0.727 61.947 61.300 -0.134 0.000 1.417 156 I CB -1.096 36.832 38.000 -0.120 0.000 1.078 156 I HN 0.332 nan 8.210 nan 0.000 0.421 157 I N 0.641 121.065 120.570 -0.244 0.000 2.202 157 I HA -0.279 3.891 4.170 0.000 0.000 0.242 157 I C 2.573 178.467 176.117 -0.371 0.000 1.091 157 I CA 1.205 62.282 61.300 -0.372 0.000 1.368 157 I CB -0.255 37.238 38.000 -0.844 0.000 1.058 157 I HN 0.161 nan 8.210 nan 0.000 0.410 158 E N 1.394 121.422 120.200 -0.285 0.000 2.085 158 E HA -0.311 4.039 4.350 0.000 0.000 0.194 158 E C 1.862 178.565 176.600 0.171 0.000 0.994 158 E CA 1.907 58.411 56.400 0.173 0.000 0.801 158 E CB -0.303 29.595 29.700 0.330 0.000 0.743 158 E HN 0.417 nan 8.360 nan 0.000 0.453 159 D N -0.700 119.730 120.400 0.051 0.000 2.117 159 D HA -0.161 4.479 4.640 0.000 0.000 0.197 159 D C 1.744 178.021 176.300 -0.038 0.000 0.987 159 D CA 1.447 55.463 54.000 0.025 0.000 0.829 159 D CB -0.020 40.785 40.800 0.008 0.000 0.961 159 D HN 0.309 nan 8.370 nan 0.000 0.460 160 A N 0.127 122.903 122.820 -0.074 0.000 1.929 160 A HA -0.130 4.190 4.320 0.000 0.000 0.216 160 A C 2.034 179.351 177.584 -0.446 0.000 1.176 160 A CA 1.076 53.031 52.037 -0.137 0.000 0.628 160 A CB -1.191 17.845 19.000 0.060 0.000 0.816 160 A HN 0.525 nan 8.150 nan 0.000 0.444 161 W N 0.820 121.616 121.300 -0.840 0.000 2.353 161 W HA -0.136 4.524 4.660 -0.000 0.000 0.319 161 W C 2.445 178.727 176.519 -0.395 0.000 1.207 161 W CA 2.343 59.094 57.345 -0.990 0.000 1.291 161 W CB -0.430 28.714 29.460 -0.527 0.000 1.159 161 W HN 0.320 nan 8.180 nan 0.000 0.478 162 A N 0.829 123.549 122.820 -0.166 0.000 1.940 162 A HA -0.209 4.111 4.320 0.000 0.000 0.219 162 A C 1.951 179.347 177.584 -0.312 0.000 1.176 162 A CA 1.892 53.756 52.037 -0.289 0.000 0.631 162 A CB -0.806 18.210 19.000 0.027 0.000 0.814 162 A HN 0.458 nan 8.150 nan 0.000 0.446 163 R N -1.173 119.191 120.500 -0.227 0.000 2.323 163 R HA 0.189 4.529 4.340 0.000 0.000 0.198 163 R C 1.172 177.342 176.300 -0.217 0.000 0.988 163 R CA 0.484 56.477 56.100 -0.179 0.000 1.041 163 R CB -0.270 29.962 30.300 -0.113 0.000 0.926 163 R HN 0.724 nan 8.270 nan 0.000 0.476 164 G N 1.319 109.918 108.800 -0.334 0.000 2.137 164 G HA2 -0.236 3.724 3.960 0.000 0.000 0.237 164 G HA3 -0.236 3.724 3.960 0.000 0.000 0.237 164 G C -0.245 174.550 174.900 -0.174 0.000 1.002 164 G CA -0.306 44.624 45.100 -0.284 0.000 0.702 164 G HN 0.223 nan 8.290 nan 0.000 0.515 165 E N -0.373 119.727 120.200 -0.167 0.000 2.404 165 E HA 0.212 4.562 4.350 0.000 0.000 0.261 165 E C 1.361 178.048 176.600 0.146 0.000 1.074 165 E CA -0.068 56.334 56.400 0.004 0.000 0.917 165 E CB 0.588 30.338 29.700 0.084 0.000 0.965 165 E HN 0.604 nan 8.360 nan 0.000 0.433 166 Q N 0.044 119.944 119.800 0.167 0.000 2.302 166 Q HA 0.046 4.386 4.340 0.000 0.000 0.202 166 Q C 0.317 176.474 176.000 0.262 0.000 0.936 166 Q CA 0.738 56.662 55.803 0.203 0.000 0.886 166 Q CB 0.643 29.442 28.738 0.101 0.000 0.986 166 Q HN 0.317 nan 8.270 nan 0.000 0.487 167 T N -0.240 114.442 114.554 0.213 0.000 2.894 167 T HA 0.536 4.886 4.350 0.000 0.000 0.309 167 T C -2.228 172.521 174.700 0.082 0.000 1.208 167 T CA -0.561 61.583 62.100 0.073 0.000 1.016 167 T CB 1.432 70.313 68.868 0.022 0.000 1.192 167 T HN 0.002 nan 8.240 nan 0.000 0.491 168 L N 3.583 124.775 121.223 -0.051 0.000 2.441 168 L HA 0.588 4.928 4.340 0.000 0.000 0.270 168 L C -1.261 175.567 176.870 -0.070 0.000 0.973 168 L CA -0.513 54.314 54.840 -0.021 0.000 0.842 168 L CB 1.789 43.858 42.059 0.017 0.000 1.239 168 L HN 0.521 nan 8.230 nan 0.000 0.406 169 D N 4.907 125.280 120.400 -0.045 0.000 2.441 169 D HA 0.183 4.823 4.640 0.000 0.000 0.221 169 D C 1.083 177.361 176.300 -0.038 0.000 1.156 169 D CA -0.067 53.910 54.000 -0.039 0.000 0.896 169 D CB 0.694 41.474 40.800 -0.034 0.000 1.028 169 D HN 0.706 nan 8.370 nan 0.000 0.509 170 L N 2.508 123.729 121.223 -0.003 0.000 2.450 170 L HA -0.162 4.178 4.340 0.000 0.000 0.224 170 L C 2.245 179.158 176.870 0.071 0.000 1.149 170 L CA 0.838 55.709 54.840 0.052 0.000 0.816 170 L CB -0.445 41.702 42.059 0.147 0.000 0.932 170 L HN 0.352 nan 8.230 nan 0.000 0.449 171 S N -1.380 114.338 115.700 0.030 0.000 2.461 171 S HA -0.056 4.414 4.470 0.000 0.000 0.228 171 S C 1.611 176.212 174.600 0.002 0.000 1.005 171 S CA 0.339 58.556 58.200 0.028 0.000 0.942 171 S CB -0.155 63.043 63.200 -0.004 0.000 0.776 171 S HN 0.422 nan 8.310 nan 0.000 0.514 172 N N 2.518 121.196 118.700 -0.037 0.000 2.093 172 N HA -0.060 4.680 4.740 0.000 0.000 0.191 172 N C 2.178 177.634 175.510 -0.090 0.000 1.062 172 N CA 2.224 55.240 53.050 -0.055 0.000 0.854 172 N CB -1.609 36.836 38.487 -0.070 0.000 1.043 172 N HN 0.701 nan 8.380 nan 0.000 0.438 173 T N 1.499 115.933 114.554 -0.199 0.000 2.176 173 T HA -0.308 4.042 4.350 0.000 0.000 0.197 173 T C 1.653 176.215 174.700 -0.229 0.000 1.683 173 T CA 2.151 64.025 62.100 -0.378 0.000 1.094 173 T CB -1.256 67.015 68.868 -0.994 0.000 0.846 173 T HN 0.305 nan 8.240 nan 0.000 0.404 174 H N 0.701 119.809 119.070 0.064 0.000 2.294 174 H HA 0.476 5.032 4.556 0.000 0.000 0.306 174 H C 2.011 177.377 175.328 0.063 0.000 1.065 174 H CA 1.109 57.206 56.048 0.081 0.000 1.343 174 H CB -0.322 29.501 29.762 0.102 0.000 1.396 174 H HN 0.413 nan 8.280 nan 0.000 0.506 175 I N -1.458 119.253 120.570 0.236 0.000 4.802 175 I HA 0.407 4.577 4.170 0.000 0.000 0.164 175 I C 0.641 176.816 176.117 0.096 0.000 0.854 175 I CA -0.019 61.381 61.300 0.166 0.000 1.935 175 I CB 1.579 39.724 38.000 0.242 0.000 1.220 175 I HN 0.300 nan 8.210 nan 0.000 0.404 176 G N 1.532 110.392 108.800 0.099 0.000 5.569 176 G HA2 0.286 4.246 3.960 0.000 0.000 0.192 176 G HA3 0.286 4.246 3.960 0.000 0.000 0.192 176 G C -0.949 174.007 174.900 0.094 0.000 0.708 176 G CA -0.260 44.880 45.100 0.067 0.000 0.628 176 G HN 0.098 nan 8.290 nan 0.000 0.345 177 L N 2.166 123.471 121.223 0.138 0.000 2.408 177 L HA 0.345 4.686 4.340 0.000 0.000 0.257 177 L C -2.299 174.678 176.870 0.178 0.000 1.053 177 L CA -1.593 53.399 54.840 0.254 0.000 0.922 177 L CB 1.963 44.190 42.059 0.281 0.000 1.261 177 L HN -0.002 nan 8.230 nan 0.000 0.458 178 P HA 0.171 nan 4.420 nan 0.000 0.230 178 P C -1.261 175.703 177.300 -0.560 0.000 1.791 178 P CA 0.119 63.070 63.100 -0.248 0.000 1.020 178 P CB -0.317 31.219 31.700 -0.274 0.000 1.977 179 Y N -0.833 119.437 120.300 -0.050 0.000 2.512 179 Y HA 0.466 5.016 4.550 0.000 0.000 0.348 179 Y C 0.643 176.500 175.900 -0.072 0.000 0.990 179 Y CA -0.662 57.397 58.100 -0.068 0.000 1.033 179 Y CB 2.013 40.424 38.460 -0.080 0.000 1.259 179 Y HN -0.159 nan 8.280 nan 0.000 0.461 180 T N 3.991 118.580 114.554 0.058 0.000 2.792 180 T HA 0.578 4.928 4.350 0.000 0.000 0.280 180 T C -0.558 174.107 174.700 -0.059 0.000 0.990 180 T CA -0.471 61.617 62.100 -0.020 0.000 0.960 180 T CB 0.690 69.535 68.868 -0.038 0.000 0.939 180 T HN 0.357 nan 8.240 nan 0.000 0.439 181 I N 3.822 124.289 120.570 -0.172 0.000 2.385 181 I HA 0.365 4.535 4.170 0.000 0.000 0.294 181 I C 0.211 176.073 176.117 -0.426 0.000 0.988 181 I CA -0.606 60.496 61.300 -0.331 0.000 1.265 181 I CB 1.062 38.730 38.000 -0.555 0.000 1.388 181 I HN 0.440 nan 8.210 nan 0.000 0.480 182 N N 5.730 124.233 118.700 -0.328 0.000 2.443 182 N HA 0.235 4.975 4.740 0.000 0.000 0.269 182 N C -0.004 175.400 175.510 -0.177 0.000 0.985 182 N CA -0.329 52.596 53.050 -0.209 0.000 0.921 182 N CB 1.049 39.509 38.487 -0.045 0.000 1.195 182 N HN 0.331 nan 8.380 nan 0.000 0.492 183 F N 1.121 121.143 119.950 0.119 0.000 2.512 183 F HA -0.017 4.510 4.527 0.000 0.000 0.296 183 F C 2.469 178.387 175.800 0.196 0.000 1.110 183 F CA 0.448 58.572 58.000 0.206 0.000 1.446 183 F CB -0.113 39.032 39.000 0.241 0.000 1.092 183 F HN 0.530 nan 8.300 nan 0.000 0.554 184 S N 0.116 115.982 115.700 0.277 0.000 2.428 184 S HA -0.137 4.333 4.470 0.000 0.000 0.230 184 S C 1.270 175.974 174.600 0.173 0.000 1.014 184 S CA 1.085 59.406 58.200 0.201 0.000 0.957 184 S CB -0.857 62.424 63.200 0.135 0.000 0.784 184 S HN 0.678 nan 8.310 nan 0.000 0.499 185 N N 0.870 119.663 118.700 0.155 0.000 2.159 185 N HA 0.225 4.965 4.740 0.000 0.000 0.217 185 N C -0.312 175.295 175.510 0.162 0.000 1.223 185 N CA -0.209 52.923 53.050 0.137 0.000 0.896 185 N CB 0.110 38.656 38.487 0.098 0.000 1.064 185 N HN 0.249 nan 8.380 nan 0.000 0.518 186 L N 1.844 123.186 121.223 0.199 0.000 3.746 186 L HA -0.206 4.134 4.340 0.000 0.000 0.542 186 L C -0.627 176.360 176.870 0.195 0.000 1.268 186 L CA 0.677 55.660 54.840 0.238 0.000 0.818 186 L CB -2.144 40.084 42.059 0.283 0.000 1.472 186 L HN 0.573 nan 8.230 nan 0.000 0.843 187 T N -2.660 111.962 114.554 0.115 0.000 2.883 187 T HA 0.603 4.953 4.350 0.000 0.000 0.296 187 T C -0.741 173.995 174.700 0.059 0.000 1.117 187 T CA -0.853 61.316 62.100 0.114 0.000 1.006 187 T CB 2.749 71.670 68.868 0.089 0.000 1.191 187 T HN 0.278 nan 8.240 nan 0.000 0.508 188 Q N 0.999 120.858 119.800 0.098 0.000 2.330 188 Q HA 0.619 4.959 4.340 0.000 0.000 0.269 188 Q C -1.898 174.165 176.000 0.106 0.000 1.022 188 Q CA -0.997 54.859 55.803 0.089 0.000 0.796 188 Q CB 1.728 30.525 28.738 0.098 0.000 1.271 188 Q HN 0.731 nan 8.270 nan 0.000 0.450 189 L N 3.946 125.229 121.223 0.101 0.000 2.305 189 L HA 0.538 4.878 4.340 0.000 0.000 0.284 189 L C -0.796 176.098 176.870 0.039 0.000 1.013 189 L CA -0.491 54.386 54.840 0.062 0.000 0.819 189 L CB 1.290 43.354 42.059 0.008 0.000 1.227 189 L HN 0.601 nan 8.230 nan 0.000 0.417 190 R N 3.551 124.039 120.500 -0.019 0.000 2.347 190 R HA 0.244 4.584 4.340 0.000 0.000 0.304 190 R C -0.564 175.587 176.300 -0.249 0.000 1.072 190 R CA 0.180 56.097 56.100 -0.305 0.000 0.980 190 R CB 0.380 30.562 30.300 -0.196 0.000 0.986 190 R HN 0.700 nan 8.270 nan 0.000 0.448 191 Q N 5.522 125.125 119.800 -0.328 0.000 2.352 191 Q HA 0.126 4.466 4.340 0.000 0.000 0.260 191 Q C -1.371 174.531 176.000 -0.163 0.000 0.976 191 Q CA -1.433 54.252 55.803 -0.197 0.000 0.881 191 Q CB 0.861 29.489 28.738 -0.182 0.000 1.235 191 Q HN 0.608 nan 8.270 nan 0.000 0.419 192 P HA -0.066 nan 4.420 nan 0.000 0.219 192 P C 0.169 177.431 177.300 -0.064 0.000 1.154 192 P CA 0.768 63.821 63.100 -0.080 0.000 0.826 192 P CB 0.469 32.134 31.700 -0.058 0.000 0.795 193 S N -1.702 113.964 115.700 -0.056 0.000 2.835 193 S HA 0.616 5.086 4.470 0.000 0.000 0.248 193 S C 0.466 175.048 174.600 -0.030 0.000 1.070 193 S CA -0.115 58.062 58.200 -0.038 0.000 1.090 193 S CB 0.043 63.226 63.200 -0.028 0.000 0.978 193 S HN 0.490 nan 8.310 nan 0.000 0.510 194 G N 1.742 110.519 108.800 -0.039 0.000 2.462 194 G HA2 0.131 4.092 3.960 0.000 0.000 0.685 194 G HA3 0.131 4.092 3.960 0.000 0.000 0.685 194 G C -3.136 171.748 174.900 -0.026 0.000 1.295 194 G CA -0.901 44.187 45.100 -0.020 0.000 0.941 194 G HN 0.304 nan 8.290 nan 0.000 0.554 198 S N 2.152 117.949 115.700 0.162 0.000 2.576 198 S HA 0.449 4.919 4.470 0.000 0.000 0.276 198 S C 0.248 175.119 174.600 0.452 0.000 1.339 198 S CA -0.408 57.955 58.200 0.271 0.000 1.039 198 S CB 0.211 63.588 63.200 0.294 0.000 0.902 198 S HN 0.397 nan 8.310 nan 0.000 0.516 199 I N 0.626 121.488 120.570 0.486 0.000 2.957 199 I HA 0.907 5.077 4.170 0.000 0.000 0.310 199 I C -0.555 175.846 176.117 0.473 0.000 1.063 199 I CA -1.357 60.311 61.300 0.612 0.000 1.033 199 I CB 2.171 40.522 38.000 0.585 0.000 1.230 199 I HN 0.723 nan 8.210 nan 0.000 0.447 200 R N 2.275 122.969 120.500 0.323 0.000 2.692 200 R HA 0.554 4.894 4.340 0.000 0.000 0.269 200 R C -1.739 174.306 176.300 -0.426 0.000 1.030 200 R CA -1.060 54.975 56.100 -0.108 0.000 0.882 200 R CB 1.726 31.768 30.300 -0.429 0.000 1.250 200 R HN 0.844 nan 8.270 nan 0.000 0.465 201 R N 1.738 121.727 120.500 -0.851 0.000 2.360 201 R HA 0.360 4.700 4.340 0.000 0.000 0.318 201 R C -1.305 174.556 176.300 -0.731 0.000 0.950 201 R CA -0.185 55.164 56.100 -1.251 0.000 0.837 201 R CB 1.748 30.874 30.300 -1.957 0.000 1.165 201 R HN 0.911 nan 8.270 nan 0.000 0.458 202 T N 0.371 114.589 114.554 -0.560 0.000 2.906 202 T HA 0.314 4.665 4.350 0.000 0.000 0.295 202 T C -0.323 174.205 174.700 -0.287 0.000 1.075 202 T CA -0.846 61.021 62.100 -0.388 0.000 1.005 202 T CB 1.855 70.507 68.868 -0.360 0.000 1.136 202 T HN 0.552 nan 8.240 nan 0.000 0.498 203 Q N 1.124 120.795 119.800 -0.215 0.000 2.373 203 Q HA 0.394 4.734 4.340 0.000 0.000 0.255 203 Q C -0.233 175.695 176.000 -0.121 0.000 0.980 203 Q CA -0.265 55.449 55.803 -0.147 0.000 0.882 203 Q CB 0.844 29.511 28.738 -0.118 0.000 1.249 203 Q HN 0.735 nan 8.270 nan 0.000 0.438 204 Q N 0.607 120.359 119.800 -0.081 0.000 2.482 204 Q HA 0.658 4.998 4.340 0.000 0.000 0.286 204 Q C -1.740 174.230 176.000 -0.051 0.000 1.007 204 Q CA -0.749 55.016 55.803 -0.064 0.000 0.801 204 Q CB 1.425 30.144 28.738 -0.033 0.000 1.455 204 Q HN 0.681 nan 8.270 nan 0.000 0.398 205 A N 2.421 125.196 122.820 -0.075 0.000 2.386 205 A HA 0.516 4.837 4.320 0.000 0.000 0.246 205 A C -2.200 175.344 177.584 -0.067 0.000 1.089 205 A CA -0.834 51.157 52.037 -0.076 0.000 0.790 205 A CB -0.385 18.555 19.000 -0.100 0.000 1.042 205 A HN 0.642 nan 8.150 nan 0.000 0.497 206 P HA 0.232 nan 4.420 nan 0.000 0.278 206 P C -1.115 176.192 177.300 0.012 0.000 1.238 206 P CA 0.147 63.269 63.100 0.037 0.000 0.794 206 P CB 0.374 32.096 31.700 0.037 0.000 0.955 207 Y N 2.288 122.627 120.300 0.065 0.000 2.298 207 Y HA 0.270 4.820 4.550 0.000 0.000 0.329 207 Y C -1.356 174.606 175.900 0.103 0.000 1.293 207 Y CA -1.861 56.302 58.100 0.104 0.000 1.388 207 Y CB -0.378 38.163 38.460 0.135 0.000 1.309 207 Y HN 0.312 nan 8.280 nan 0.000 0.544 208 P HA -0.002 nan 4.420 nan 0.000 0.267 208 P C -0.839 176.568 177.300 0.178 0.000 1.205 208 P CA -0.076 63.142 63.100 0.196 0.000 0.765 208 P CB 0.443 32.271 31.700 0.214 0.000 0.828 209 L N 5.135 126.427 121.223 0.116 0.000 2.371 209 L HA 0.367 4.707 4.340 0.000 0.000 0.272 209 L C -0.320 176.581 176.870 0.052 0.000 1.124 209 L CA 0.021 54.908 54.840 0.079 0.000 0.816 209 L CB 0.988 43.088 42.059 0.068 0.000 1.129 209 L HN 0.140 nan 8.230 nan 0.000 0.448 210 V N 3.635 123.541 119.914 -0.014 0.000 3.049 210 V HA 0.425 4.545 4.120 0.000 0.000 0.309 210 V C -0.140 175.882 176.094 -0.120 0.000 1.148 210 V CA -1.229 61.020 62.300 -0.084 0.000 0.990 210 V CB 2.240 33.923 31.823 -0.233 0.000 1.039 210 V HN 0.709 nan 8.190 nan 0.000 0.430 211 K N 0.000 120.345 120.400 -0.092 0.000 2.780 211 K HA 0.000 4.320 4.320 0.000 0.000 0.191 211 K CA 0.000 56.228 56.287 -0.098 0.000 0.838 211 K CB 0.000 32.472 32.500 -0.047 0.000 1.064 211 K HN 0.000 nan 8.250 nan 0.000 0.543