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 3k3s_1_F DATA FIRST_RESID 0 DATA SEQUENCE GXQYIKIHAL DNVAVALADL AEGTEVSVDN QTVTLRQDVA RGHKFALTDI DATA SEQUENCE AKGANVIKYG LPIGYALADI AAGEHVHAHN TRTNL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.972 3.960 0.020 0.000 0.244 0 G C 0.000 174.920 174.900 0.033 0.000 0.946 0 G CA 0.000 45.111 45.100 0.019 0.000 0.502 3 Y N -1.771 118.605 120.300 0.127 0.000 2.609 3 Y HA 0.784 5.354 4.550 0.033 0.000 0.336 3 Y C -1.885 174.076 175.900 0.101 0.000 1.129 3 Y CA -1.449 56.759 58.100 0.181 0.000 1.040 3 Y CB 1.394 40.048 38.460 0.324 0.000 1.310 3 Y HN 0.021 nan 8.280 nan 0.000 0.460 4 I N 3.399 123.936 120.570 -0.055 0.000 2.466 4 I HA 0.458 4.640 4.170 0.020 0.000 0.289 4 I C -1.372 174.778 176.117 0.055 0.000 1.026 4 I CA -0.946 60.254 61.300 -0.168 0.000 1.078 4 I CB 1.428 39.381 38.000 -0.079 0.000 1.249 4 I HN 0.815 nan 8.210 nan 0.000 0.429 5 K N 7.266 127.717 120.400 0.085 0.000 2.281 5 K HA 0.399 4.731 4.320 0.020 0.000 0.272 5 K C 0.264 176.890 176.600 0.042 0.000 1.048 5 K CA -0.441 55.904 56.287 0.098 0.000 0.898 5 K CB 1.112 33.722 32.500 0.183 0.000 1.128 5 K HN 0.729 nan 8.250 nan 0.000 0.460 6 I N 2.297 122.884 120.570 0.029 0.000 2.353 6 I HA -0.100 4.082 4.170 0.020 0.000 0.248 6 I C 1.042 177.231 176.117 0.119 0.000 1.119 6 I CA 0.709 62.051 61.300 0.070 0.000 1.417 6 I CB -0.080 37.978 38.000 0.097 0.000 1.078 6 I HN 0.593 nan 8.210 nan 0.000 0.421 7 H N -0.532 118.540 119.070 0.005 0.000 2.930 7 H HA 0.406 4.969 4.556 0.012 0.000 0.371 7 H C 0.436 175.767 175.328 0.005 0.000 1.169 7 H CA -0.171 55.886 56.048 0.015 0.000 1.157 7 H CB 2.105 31.881 29.762 0.024 0.000 1.789 7 H HN -0.052 nan 8.280 nan 0.000 0.547 8 A N 3.878 126.651 122.820 -0.078 0.000 2.024 8 A HA -0.101 4.231 4.320 0.020 0.000 0.220 8 A C 2.041 179.721 177.584 0.161 0.000 1.164 8 A CA 1.279 53.334 52.037 0.030 0.000 0.643 8 A CB -0.411 18.551 19.000 -0.063 0.000 0.806 8 A HN 0.636 nan 8.150 nan 0.000 0.451 9 L N -0.378 121.073 121.223 0.380 0.000 2.509 9 L HA 0.042 4.394 4.340 0.020 0.000 0.222 9 L C -0.234 176.677 176.870 0.067 0.000 1.123 9 L CA -0.355 54.591 54.840 0.176 0.000 0.856 9 L CB -0.320 41.810 42.059 0.117 0.000 0.985 9 L HN 0.171 nan 8.230 nan 0.000 0.456 10 D N 1.072 121.513 120.400 0.069 0.000 2.414 10 D HA -0.018 4.633 4.640 0.020 0.000 0.242 10 D C 0.829 177.107 176.300 -0.036 0.000 1.129 10 D CA 0.224 54.212 54.000 -0.020 0.000 0.885 10 D CB 0.643 41.417 40.800 -0.043 0.000 1.198 10 D HN 0.160 nan 8.370 nan 0.000 0.437 11 N N -0.165 118.498 118.700 -0.063 0.000 2.203 11 N HA 0.033 4.785 4.740 0.020 0.000 0.207 11 N C -0.329 175.118 175.510 -0.105 0.000 1.130 11 N CA -0.336 52.676 53.050 -0.063 0.000 0.861 11 N CB 0.192 38.655 38.487 -0.041 0.000 1.005 11 N HN 0.184 nan 8.380 nan 0.000 0.507 12 V N -3.560 116.265 119.914 -0.149 0.000 2.914 12 V HA 1.012 5.143 4.120 0.020 0.000 0.314 12 V C -0.405 175.511 176.094 -0.297 0.000 1.084 12 V CA -1.346 60.815 62.300 -0.231 0.000 0.963 12 V CB 1.279 32.991 31.823 -0.184 0.000 1.025 12 V HN 0.222 nan 8.190 nan 0.000 0.432 13 A N 2.566 125.067 122.820 -0.532 0.000 2.354 13 A HA 0.923 5.255 4.320 0.020 0.000 0.321 13 A C -0.659 176.718 177.584 -0.345 0.000 1.125 13 A CA -0.820 50.951 52.037 -0.444 0.000 0.799 13 A CB 1.971 20.637 19.000 -0.557 0.000 1.293 13 A HN 1.318 nan 8.150 nan 0.000 0.452 14 V N 1.229 121.110 119.914 -0.055 0.000 2.427 14 V HA 0.568 4.700 4.120 0.020 0.000 0.286 14 V C 0.798 177.044 176.094 0.254 0.000 1.034 14 V CA -0.325 62.033 62.300 0.097 0.000 0.893 14 V CB 1.138 33.010 31.823 0.082 0.000 0.982 14 V HN 1.160 nan 8.190 nan 0.000 0.452 15 A N 4.888 127.917 122.820 0.348 0.000 2.409 15 A HA 0.546 4.877 4.320 0.020 0.000 0.262 15 A C 0.676 178.374 177.584 0.191 0.000 1.113 15 A CA -0.210 52.023 52.037 0.327 0.000 0.790 15 A CB 0.139 19.296 19.000 0.261 0.000 1.046 15 A HN 0.920 nan 8.150 nan 0.000 0.496 16 L N 1.136 122.451 121.223 0.153 0.000 2.607 16 L HA 0.363 4.714 4.340 0.020 0.000 0.228 16 L C 0.931 177.839 176.870 0.064 0.000 1.123 16 L CA 0.718 55.613 54.840 0.091 0.000 0.890 16 L CB -0.297 41.799 42.059 0.061 0.000 1.103 16 L HN 0.808 nan 8.230 nan 0.000 0.468 17 A N -1.289 121.567 122.820 0.061 0.000 2.602 17 A HA 0.478 4.809 4.320 0.020 0.000 0.290 17 A C -1.473 176.114 177.584 0.005 0.000 1.114 17 A CA -0.745 51.308 52.037 0.026 0.000 0.683 17 A CB 0.919 19.929 19.000 0.018 0.000 1.281 17 A HN -0.064 nan 8.150 nan 0.000 0.416 18 D N 1.225 121.609 120.400 -0.027 0.000 2.450 18 D HA 0.412 5.064 4.640 0.020 0.000 0.247 18 D C -0.484 175.775 176.300 -0.068 0.000 1.162 18 D CA 0.983 54.943 54.000 -0.067 0.000 0.879 18 D CB 0.395 41.148 40.800 -0.079 0.000 1.163 18 D HN 0.386 nan 8.370 nan 0.000 0.472 19 L N 1.469 122.635 121.223 -0.094 0.000 2.346 19 L HA 0.598 4.950 4.340 0.020 0.000 0.276 19 L C 0.358 177.149 176.870 -0.131 0.000 1.006 19 L CA -1.163 53.612 54.840 -0.108 0.000 0.817 19 L CB 1.786 43.761 42.059 -0.140 0.000 1.272 19 L HN 0.287 nan 8.230 nan 0.000 0.421 20 A N 1.958 124.711 122.820 -0.111 0.000 2.316 20 A HA 0.280 4.612 4.320 0.020 0.000 0.284 20 A C 0.062 177.579 177.584 -0.111 0.000 1.115 20 A CA -0.400 51.575 52.037 -0.104 0.000 0.812 20 A CB 0.546 19.499 19.000 -0.078 0.000 1.064 20 A HN 0.815 nan 8.150 nan 0.000 0.489 21 E N 0.648 120.788 120.200 -0.100 0.000 2.608 21 E HA 0.215 4.576 4.350 0.020 0.000 0.259 21 E C 1.291 177.845 176.600 -0.075 0.000 0.951 21 E CA 1.353 57.701 56.400 -0.086 0.000 0.945 21 E CB -0.044 29.616 29.700 -0.067 0.000 0.916 21 E HN 1.507 nan 8.360 nan 0.000 0.477 22 G N 3.155 111.909 108.800 -0.076 0.000 2.241 22 G HA2 -0.283 3.689 3.960 0.020 0.000 0.244 22 G HA3 -0.283 3.689 3.960 0.020 0.000 0.244 22 G C 0.406 175.262 174.900 -0.074 0.000 0.998 22 G CA 0.175 45.237 45.100 -0.064 0.000 0.621 22 G HN 0.674 nan 8.290 nan 0.000 0.519 23 T N 1.941 116.438 114.554 -0.095 0.000 2.933 23 T HA 0.340 4.702 4.350 0.020 0.000 0.306 23 T C 0.257 174.891 174.700 -0.110 0.000 1.045 23 T CA 0.765 62.804 62.100 -0.101 0.000 1.143 23 T CB 0.825 69.616 68.868 -0.129 0.000 1.003 23 T HN 0.428 nan 8.240 nan 0.000 0.540 24 E N 2.125 122.276 120.200 -0.081 0.000 2.055 24 E HA 0.311 4.672 4.350 0.020 0.000 0.274 24 E C -0.613 175.940 176.600 -0.077 0.000 0.949 24 E CA -0.504 55.851 56.400 -0.075 0.000 0.775 24 E CB 0.937 30.610 29.700 -0.045 0.000 1.097 24 E HN 0.311 nan 8.360 nan 0.000 0.404 25 V N 3.271 123.115 119.914 -0.118 0.000 2.432 25 V HA 0.051 4.183 4.120 0.020 0.000 0.271 25 V C 0.461 176.503 176.094 -0.086 0.000 1.046 25 V CA -0.494 61.740 62.300 -0.108 0.000 0.945 25 V CB 0.995 32.698 31.823 -0.199 0.000 0.992 25 V HN 0.653 nan 8.190 nan 0.000 0.471 26 S N 5.062 120.744 115.700 -0.029 0.000 2.465 26 S HA 0.579 5.061 4.470 0.020 0.000 0.279 26 S C -0.634 173.946 174.600 -0.033 0.000 1.201 26 S CA -0.635 57.558 58.200 -0.012 0.000 1.053 26 S CB 1.204 64.422 63.200 0.030 0.000 0.953 26 S HN 0.421 nan 8.310 nan 0.000 0.488 27 V N 4.488 124.349 119.914 -0.088 0.000 2.350 27 V HA 0.343 4.474 4.120 0.020 0.000 0.285 27 V C 0.114 176.233 176.094 0.042 0.000 1.014 27 V CA -0.431 61.805 62.300 -0.106 0.000 0.831 27 V CB 0.358 32.033 31.823 -0.248 0.000 1.000 27 V HN 1.079 nan 8.190 nan 0.000 0.433 28 D N 3.747 124.227 120.400 0.133 0.000 3.740 28 D HA -0.275 4.376 4.640 0.020 0.000 0.147 28 D C 0.910 177.247 176.300 0.061 0.000 0.885 28 D CA 1.938 55.994 54.000 0.094 0.000 1.051 28 D CB -0.416 40.426 40.800 0.070 0.000 0.480 28 D HN 0.593 nan 8.370 nan 0.000 0.469 29 N N 1.373 120.097 118.700 0.039 0.000 2.230 29 N HA 0.035 4.787 4.740 0.020 0.000 0.202 29 N C -0.145 175.375 175.510 0.017 0.000 1.119 29 N CA 0.314 53.380 53.050 0.028 0.000 0.851 29 N CB 0.334 38.835 38.487 0.023 0.000 0.990 29 N HN 0.265 nan 8.380 nan 0.000 0.497 30 Q N -0.026 119.781 119.800 0.012 0.000 2.193 30 Q HA 0.386 4.738 4.340 0.020 0.000 0.246 30 Q C -0.193 175.800 176.000 -0.011 0.000 0.959 30 Q CA -0.014 55.789 55.803 0.000 0.000 0.904 30 Q CB 1.156 29.893 28.738 -0.002 0.000 1.238 30 Q HN -0.081 nan 8.270 nan 0.000 0.469 31 T N 0.583 115.129 114.554 -0.013 0.000 2.792 31 T HA 0.498 4.860 4.350 0.020 0.000 0.280 31 T C -0.551 174.135 174.700 -0.023 0.000 0.990 31 T CA -0.492 61.595 62.100 -0.023 0.000 0.960 31 T CB 1.188 70.045 68.868 -0.018 0.000 0.939 31 T HN 0.211 nan 8.240 nan 0.000 0.439 32 V N 3.763 123.655 119.914 -0.036 0.000 2.409 32 V HA 0.397 4.529 4.120 0.020 0.000 0.291 32 V C 0.248 176.304 176.094 -0.064 0.000 1.020 32 V CA -0.751 61.538 62.300 -0.017 0.000 0.848 32 V CB 1.721 33.576 31.823 0.053 0.000 0.990 32 V HN 0.964 nan 8.190 nan 0.000 0.430 33 T N 6.700 121.225 114.554 -0.048 0.000 2.733 33 T HA 0.483 4.845 4.350 0.020 0.000 0.294 33 T C 0.099 174.751 174.700 -0.081 0.000 0.956 33 T CA -0.282 61.777 62.100 -0.068 0.000 0.987 33 T CB 0.381 69.224 68.868 -0.041 0.000 0.920 33 T HN 0.351 nan 8.240 nan 0.000 0.470 34 L N 3.973 125.111 121.223 -0.141 0.000 2.453 34 L HA 0.255 4.606 4.340 0.020 0.000 0.272 34 L C 1.608 178.432 176.870 -0.076 0.000 1.182 34 L CA -0.021 54.729 54.840 -0.150 0.000 0.858 34 L CB 0.557 42.474 42.059 -0.236 0.000 1.120 34 L HN 0.650 nan 8.230 nan 0.000 0.474 35 R N 1.104 121.584 120.500 -0.033 0.000 2.254 35 R HA 0.109 4.461 4.340 0.020 0.000 0.193 35 R C -0.101 176.195 176.300 -0.007 0.000 0.929 35 R CA 0.163 56.259 56.100 -0.006 0.000 1.038 35 R CB 0.465 30.782 30.300 0.027 0.000 1.009 35 R HN 0.601 nan 8.270 nan 0.000 0.512 36 Q N -0.327 119.466 119.800 -0.012 0.000 2.528 36 Q HA 0.223 4.574 4.340 0.020 0.000 0.289 36 Q C -1.478 174.462 176.000 -0.101 0.000 1.091 36 Q CA -0.838 54.943 55.803 -0.038 0.000 0.797 36 Q CB 1.309 30.052 28.738 0.009 0.000 1.466 36 Q HN -0.120 nan 8.270 nan 0.000 0.436 37 D N 0.383 120.701 120.400 -0.137 0.000 2.493 37 D HA 0.163 4.815 4.640 0.020 0.000 0.240 37 D C -0.895 175.224 176.300 -0.302 0.000 1.142 37 D CA 0.350 54.235 54.000 -0.192 0.000 0.872 37 D CB 0.581 41.269 40.800 -0.187 0.000 1.173 37 D HN 0.093 nan 8.370 nan 0.000 0.467 38 V N 2.289 122.040 119.914 -0.271 0.000 2.376 38 V HA 0.519 4.650 4.120 0.020 0.000 0.287 38 V C 0.525 176.467 176.094 -0.253 0.000 1.015 38 V CA -1.027 61.101 62.300 -0.287 0.000 0.834 38 V CB 1.286 33.073 31.823 -0.060 0.000 1.001 38 V HN 0.677 nan 8.190 nan 0.000 0.428 39 A N 4.899 127.449 122.820 -0.449 0.000 2.366 39 A HA 0.499 4.831 4.320 0.020 0.000 0.249 39 A C 0.643 178.126 177.584 -0.169 0.000 1.084 39 A CA -0.345 51.450 52.037 -0.402 0.000 0.794 39 A CB 0.194 18.791 19.000 -0.671 0.000 1.034 39 A HN 0.924 nan 8.150 nan 0.000 0.491 40 R N 0.374 120.831 120.500 -0.072 0.000 2.502 40 R HA 0.270 4.622 4.340 0.020 0.000 0.292 40 R C 1.113 177.498 176.300 0.143 0.000 0.998 40 R CA 1.351 57.476 56.100 0.042 0.000 1.056 40 R CB -0.381 29.934 30.300 0.025 0.000 0.939 40 R HN 1.823 nan 8.270 nan 0.000 0.411 41 G N 2.577 111.490 108.800 0.188 0.000 2.199 41 G HA2 -0.271 3.701 3.960 0.020 0.000 0.254 41 G HA3 -0.271 3.701 3.960 0.020 0.000 0.254 41 G C 0.097 175.181 174.900 0.305 0.000 0.982 41 G CA 0.230 45.465 45.100 0.226 0.000 0.632 41 G HN 0.789 nan 8.290 nan 0.000 0.529 42 H N 0.698 119.855 119.070 0.145 0.000 2.508 42 H HA 0.464 5.030 4.556 0.018 0.000 0.358 42 H C 0.240 175.713 175.328 0.242 0.000 1.212 42 H CA -0.184 55.991 56.048 0.212 0.000 1.356 42 H CB 0.840 30.727 29.762 0.208 0.000 1.525 42 H HN 0.161 nan 8.280 nan 0.000 0.578 43 K N 1.495 122.110 120.400 0.359 0.000 2.098 43 K HA 0.317 4.649 4.320 0.020 0.000 0.258 43 K C -0.910 175.922 176.600 0.386 0.000 0.973 43 K CA -0.481 55.943 56.287 0.228 0.000 0.898 43 K CB 1.300 33.850 32.500 0.084 0.000 1.057 43 K HN 0.340 nan 8.250 nan 0.000 0.447 44 F N -1.450 118.587 119.950 0.143 0.000 2.613 44 F HA 0.674 5.214 4.527 0.022 0.000 0.314 44 F C -0.925 174.909 175.800 0.056 0.000 1.075 44 F CA -1.543 56.529 58.000 0.119 0.000 0.945 44 F CB 1.016 40.075 39.000 0.098 0.000 1.310 44 F HN 0.439 nan 8.300 nan 0.000 0.467 45 A N 2.870 125.810 122.820 0.201 0.000 2.409 45 A HA 0.479 4.811 4.320 0.020 0.000 0.267 45 A C 0.462 178.096 177.584 0.084 0.000 1.127 45 A CA -0.565 51.509 52.037 0.062 0.000 0.795 45 A CB 0.127 19.172 19.000 0.076 0.000 1.061 45 A HN 1.009 nan 8.150 nan 0.000 0.502 46 L N 1.893 123.091 121.223 -0.042 0.000 2.341 46 L HA 0.077 4.429 4.340 0.020 0.000 0.214 46 L C 1.101 177.980 176.870 0.015 0.000 1.115 46 L CA 1.300 56.129 54.840 -0.018 0.000 0.820 46 L CB -0.307 41.701 42.059 -0.086 0.000 0.944 46 L HN 0.926 nan 8.230 nan 0.000 0.452 47 T N -5.690 108.869 114.554 0.009 0.000 2.816 47 T HA 0.308 4.670 4.350 0.020 0.000 0.299 47 T C -0.956 173.753 174.700 0.015 0.000 1.230 47 T CA -1.054 61.053 62.100 0.012 0.000 1.007 47 T CB 1.798 70.668 68.868 0.003 0.000 1.289 47 T HN -0.278 nan 8.240 nan 0.000 0.508 48 D N 0.715 121.124 120.400 0.015 0.000 2.488 48 D HA 0.351 5.003 4.640 0.020 0.000 0.238 48 D C -0.260 176.044 176.300 0.008 0.000 1.138 48 D CA 0.350 54.359 54.000 0.014 0.000 0.873 48 D CB 0.272 41.080 40.800 0.013 0.000 1.183 48 D HN 0.511 nan 8.370 nan 0.000 0.458 49 I N 1.552 122.126 120.570 0.006 0.000 2.410 49 I HA 0.385 4.567 4.170 0.020 0.000 0.286 49 I C 0.284 176.404 176.117 0.006 0.000 1.009 49 I CA -1.058 60.243 61.300 0.002 0.000 1.111 49 I CB 1.685 39.679 38.000 -0.009 0.000 1.262 49 I HN 0.277 nan 8.210 nan 0.000 0.443 50 A N 6.016 128.842 122.820 0.010 0.000 2.407 50 A HA 0.199 4.531 4.320 0.020 0.000 0.248 50 A C 0.347 177.944 177.584 0.022 0.000 1.082 50 A CA -0.295 51.751 52.037 0.014 0.000 0.785 50 A CB 0.302 19.309 19.000 0.013 0.000 1.020 50 A HN 0.795 nan 8.150 nan 0.000 0.489 51 K N 0.729 121.142 120.400 0.023 0.000 2.504 51 K HA 0.195 4.527 4.320 0.020 0.000 0.278 51 K C 1.250 177.884 176.600 0.057 0.000 1.025 51 K CA 1.399 57.709 56.287 0.037 0.000 1.093 51 K CB -0.300 32.217 32.500 0.029 0.000 0.873 51 K HN 1.605 nan 8.250 nan 0.000 0.483 52 G N 1.850 110.717 108.800 0.111 0.000 2.217 52 G HA2 -0.275 3.696 3.960 0.020 0.000 0.246 52 G HA3 -0.275 3.696 3.960 0.020 0.000 0.246 52 G C 0.078 175.032 174.900 0.090 0.000 0.990 52 G CA 0.061 45.230 45.100 0.116 0.000 0.627 52 G HN 0.921 nan 8.290 nan 0.000 0.522 53 A N -0.033 122.836 122.820 0.082 0.000 2.271 53 A HA 0.686 5.018 4.320 0.020 0.000 0.288 53 A C 0.368 177.999 177.584 0.079 0.000 1.094 53 A CA -0.309 51.760 52.037 0.052 0.000 0.828 53 A CB 0.358 19.374 19.000 0.028 0.000 1.091 53 A HN 0.304 nan 8.150 nan 0.000 0.493 54 N N 0.000 118.728 118.700 0.047 0.000 2.518 54 N HA 0.291 5.043 4.740 0.020 0.000 0.266 54 N C -0.568 174.954 175.510 0.019 0.000 1.196 54 N CA -0.060 53.018 53.050 0.048 0.000 0.947 54 N CB 1.135 39.632 38.487 0.015 0.000 1.098 54 N HN 0.303 nan 8.380 nan 0.000 0.450 55 V N 3.666 123.586 119.914 0.011 0.000 2.432 55 V HA 0.279 4.411 4.120 0.020 0.000 0.275 55 V C 0.349 176.414 176.094 -0.048 0.000 1.043 55 V CA -0.491 61.788 62.300 -0.035 0.000 0.925 55 V CB 0.748 32.535 31.823 -0.061 0.000 0.985 55 V HN 0.411 nan 8.190 nan 0.000 0.466 56 I N 5.410 125.938 120.570 -0.071 0.000 2.362 56 I HA 0.574 4.756 4.170 0.020 0.000 0.289 56 I C -0.121 175.906 176.117 -0.151 0.000 0.994 56 I CA -0.402 60.844 61.300 -0.091 0.000 1.158 56 I CB 1.356 39.312 38.000 -0.073 0.000 1.315 56 I HN 0.654 nan 8.210 nan 0.000 0.451 57 K N 5.316 125.588 120.400 -0.213 0.000 2.502 57 K HA 0.389 4.720 4.320 0.020 0.000 0.257 57 K C -0.767 175.588 176.600 -0.409 0.000 0.938 57 K CA -0.412 55.617 56.287 -0.429 0.000 0.819 57 K CB 1.718 33.810 32.500 -0.679 0.000 1.333 57 K HN 0.450 nan 8.250 nan 0.000 0.434 58 Y N 0.701 120.989 120.300 -0.019 0.000 4.604 58 Y HA -0.307 4.243 4.550 -0.000 0.000 0.230 58 Y C 0.922 176.713 175.900 -0.182 0.000 1.066 58 Y CA 0.790 58.881 58.100 -0.015 0.000 1.990 58 Y CB -2.139 36.312 38.460 -0.016 0.000 1.619 58 Y HN 1.055 nan 8.280 nan 0.000 0.649 59 G N -0.487 108.111 108.800 -0.338 0.000 2.159 59 G HA2 -0.294 3.678 3.960 0.020 0.000 0.256 59 G HA3 -0.294 3.678 3.960 0.020 0.000 0.256 59 G C -0.157 174.548 174.900 -0.326 0.000 0.977 59 G CA 0.312 44.916 45.100 -0.827 0.000 0.652 59 G HN 0.486 nan 8.290 nan 0.000 0.531 60 L N 0.691 121.835 121.223 -0.132 0.000 2.333 60 L HA 0.556 4.908 4.340 0.020 0.000 0.269 60 L C -2.173 174.679 176.870 -0.030 0.000 1.010 60 L CA -2.724 52.090 54.840 -0.043 0.000 0.818 60 L CB 2.319 44.407 42.059 0.048 0.000 1.306 60 L HN -0.174 nan 8.230 nan 0.000 0.430 61 P HA 0.107 nan 4.420 nan 0.000 0.274 61 P C 0.394 177.706 177.300 0.020 0.000 1.291 61 P CA 0.056 63.154 63.100 -0.003 0.000 0.815 61 P CB 0.208 31.908 31.700 0.000 0.000 0.897 62 I N 0.629 121.208 120.570 0.014 0.000 3.883 62 I HA 0.518 4.700 4.170 0.020 0.000 0.326 62 I C 0.647 176.779 176.117 0.026 0.000 1.283 62 I CA -0.119 61.201 61.300 0.033 0.000 1.161 62 I CB 0.170 38.191 38.000 0.035 0.000 1.012 62 I HN 0.355 nan 8.210 nan 0.000 0.421 63 G N 0.873 109.700 108.800 0.045 0.000 2.336 63 G HA2 0.349 4.320 3.960 0.020 0.000 0.286 63 G HA3 0.349 4.320 3.960 0.020 0.000 0.286 63 G C -1.948 173.049 174.900 0.160 0.000 1.269 63 G CA -0.222 44.932 45.100 0.090 0.000 0.873 63 G HN 0.366 nan 8.290 nan 0.000 0.494 64 Y N -2.001 118.264 120.300 -0.057 0.000 2.625 64 Y HA 0.866 5.427 4.550 0.019 0.000 0.338 64 Y C -0.041 175.822 175.900 -0.063 0.000 1.123 64 Y CA -1.407 56.661 58.100 -0.054 0.000 1.046 64 Y CB 1.140 39.574 38.460 -0.042 0.000 1.299 64 Y HN 1.381 nan 8.280 nan 0.000 0.464 65 A N 2.327 125.139 122.820 -0.014 0.000 2.366 65 A HA 0.491 4.823 4.320 0.020 0.000 0.272 65 A C 0.231 177.773 177.584 -0.070 0.000 1.135 65 A CA -0.646 51.332 52.037 -0.099 0.000 0.804 65 A CB 0.040 19.023 19.000 -0.028 0.000 1.064 65 A HN 0.974 nan 8.150 nan 0.000 0.499 66 L N 1.245 122.371 121.223 -0.162 0.000 2.418 66 L HA 0.245 4.597 4.340 0.020 0.000 0.218 66 L C 1.129 177.985 176.870 -0.023 0.000 1.125 66 L CA 1.091 55.880 54.840 -0.086 0.000 0.835 66 L CB -0.265 41.713 42.059 -0.134 0.000 0.953 66 L HN 0.817 nan 8.230 nan 0.000 0.454 67 A N -1.627 121.173 122.820 -0.032 0.000 2.602 67 A HA 0.447 4.779 4.320 0.020 0.000 0.290 67 A C -1.433 176.146 177.584 -0.007 0.000 1.114 67 A CA -0.793 51.238 52.037 -0.009 0.000 0.683 67 A CB 0.767 19.762 19.000 -0.009 0.000 1.281 67 A HN -0.090 nan 8.150 nan 0.000 0.416 68 D N 0.612 121.015 120.400 0.005 0.000 2.488 68 D HA 0.359 5.010 4.640 0.020 0.000 0.238 68 D C -0.397 175.906 176.300 0.005 0.000 1.138 68 D CA 1.184 55.188 54.000 0.007 0.000 0.873 68 D CB 0.338 41.145 40.800 0.012 0.000 1.183 68 D HN 0.380 nan 8.370 nan 0.000 0.458 69 I N 1.556 122.129 120.570 0.004 0.000 2.406 69 I HA 0.397 4.579 4.170 0.020 0.000 0.290 69 I C 0.275 176.406 176.117 0.024 0.000 0.999 69 I CA -0.957 60.349 61.300 0.011 0.000 1.124 69 I CB 1.804 39.800 38.000 -0.007 0.000 1.289 69 I HN 0.276 nan 8.210 nan 0.000 0.441 70 A N 4.707 127.549 122.820 0.037 0.000 2.340 70 A HA 0.753 5.084 4.320 0.020 0.000 0.268 70 A C 0.456 178.073 177.584 0.054 0.000 1.100 70 A CA -0.443 51.618 52.037 0.039 0.000 0.803 70 A CB 0.604 19.627 19.000 0.038 0.000 1.043 70 A HN 0.858 nan 8.150 nan 0.000 0.488 71 A N 0.647 123.496 122.820 0.049 0.000 2.567 71 A HA 0.447 4.779 4.320 0.020 0.000 0.240 71 A C 1.595 179.231 177.584 0.087 0.000 1.053 71 A CA 1.008 53.086 52.037 0.068 0.000 0.755 71 A CB -0.823 18.206 19.000 0.049 0.000 0.978 71 A HN 2.755 nan 8.150 nan 0.000 0.507 72 G N 1.496 110.387 108.800 0.151 0.000 2.195 72 G HA2 -0.196 3.776 3.960 0.020 0.000 0.246 72 G HA3 -0.196 3.776 3.960 0.020 0.000 0.246 72 G C 0.106 175.085 174.900 0.132 0.000 0.984 72 G CA 0.400 45.576 45.100 0.126 0.000 0.633 72 G HN 0.881 nan 8.290 nan 0.000 0.525 73 E N 0.511 120.807 120.200 0.161 0.000 2.366 73 E HA 0.280 4.642 4.350 0.020 0.000 0.266 73 E C 0.349 177.127 176.600 0.297 0.000 1.051 73 E CA -0.610 55.904 56.400 0.189 0.000 0.884 73 E CB 0.419 30.212 29.700 0.155 0.000 1.006 73 E HN 0.476 nan 8.360 nan 0.000 0.417 74 H N 2.152 121.343 119.070 0.203 0.000 3.004 74 H HA 0.079 4.646 4.556 0.018 0.000 0.316 74 H C -0.891 174.618 175.328 0.301 0.000 1.014 74 H CA -0.461 55.746 56.048 0.264 0.000 1.454 74 H CB 0.472 30.365 29.762 0.218 0.000 1.472 74 H HN 0.072 nan 8.280 nan 0.000 0.571 75 V N 6.393 126.410 119.914 0.172 0.000 2.347 75 V HA 0.226 4.358 4.120 0.020 0.000 0.280 75 V C -0.381 175.641 176.094 -0.120 0.000 1.021 75 V CA -0.250 62.018 62.300 -0.054 0.000 0.847 75 V CB 1.045 32.858 31.823 -0.017 0.000 0.990 75 V HN 0.849 nan 8.190 nan 0.000 0.444 76 H N 2.862 121.671 119.070 -0.435 0.000 2.917 76 H HA 0.577 5.144 4.556 0.017 0.000 0.269 76 H C 1.079 176.230 175.328 -0.295 0.000 1.488 76 H CA 0.112 55.976 56.048 -0.307 0.000 1.173 76 H CB 1.493 31.093 29.762 -0.270 0.000 1.868 76 H HN 0.429 nan 8.280 nan 0.000 0.600 77 A N -0.088 122.533 122.820 -0.333 0.000 2.042 77 A HA -0.256 4.076 4.320 0.020 0.000 0.222 77 A C 1.779 179.315 177.584 -0.080 0.000 1.167 77 A CA 2.256 54.175 52.037 -0.195 0.000 0.649 77 A CB -1.137 17.792 19.000 -0.120 0.000 0.809 77 A HN 0.762 nan 8.150 nan 0.000 0.457 78 H N -0.452 118.598 119.070 -0.033 0.000 2.470 78 H HA -0.010 4.558 4.556 0.019 0.000 0.289 78 H C 0.858 176.157 175.328 -0.049 0.000 1.033 78 H CA 1.366 57.401 56.048 -0.022 0.000 1.331 78 H CB -0.287 29.482 29.762 0.013 0.000 1.414 78 H HN 0.672 nan 8.280 nan 0.000 0.545 79 N N 0.482 118.804 118.700 -0.630 0.000 2.118 79 N HA 0.032 4.784 4.740 0.020 0.000 0.226 79 N C -0.231 175.078 175.510 -0.334 0.000 1.305 79 N CA 0.407 53.219 53.050 -0.398 0.000 0.890 79 N CB 0.760 39.014 38.487 -0.388 0.000 1.118 79 N HN 0.392 nan 8.380 nan 0.000 0.511 80 T N -2.756 111.576 114.554 -0.369 0.000 2.868 80 T HA 0.670 5.032 4.350 0.020 0.000 0.306 80 T C -1.267 173.191 174.700 -0.404 0.000 1.224 80 T CA -0.769 61.103 62.100 -0.379 0.000 1.012 80 T CB 2.672 71.353 68.868 -0.312 0.000 1.221 80 T HN -0.062 nan 8.240 nan 0.000 0.499 81 R N 1.237 121.410 120.500 -0.546 0.000 2.480 81 R HA 0.767 5.119 4.340 0.020 0.000 0.306 81 R C 0.625 176.740 176.300 -0.308 0.000 0.958 81 R CA -0.137 55.703 56.100 -0.433 0.000 0.861 81 R CB 1.468 31.425 30.300 -0.572 0.000 1.171 81 R HN 1.137 nan 8.270 nan 0.000 0.445 82 T N -0.521 113.929 114.554 -0.174 0.000 2.624 82 T HA 0.434 4.795 4.350 0.020 0.000 0.223 82 T C -0.493 174.192 174.700 -0.025 0.000 0.992 82 T CA -0.317 61.732 62.100 -0.086 0.000 1.111 82 T CB 0.250 69.062 68.868 -0.093 0.000 2.611 82 T HN 0.502 nan 8.240 nan 0.000 0.489 83 N N 0.541 119.230 118.700 -0.018 0.000 2.621 83 N HA 0.578 5.330 4.740 0.020 0.000 0.271 83 N C -1.231 174.278 175.510 -0.002 0.000 1.181 83 N CA -0.717 52.335 53.050 0.004 0.000 0.805 83 N CB 0.421 38.922 38.487 0.024 0.000 1.351 83 N HN 0.860 nan 8.380 nan 0.000 0.539 84 L N 0.000 121.217 121.223 -0.010 0.000 2.949 84 L HA 0.000 4.352 4.340 0.020 0.000 0.249 84 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 84 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502