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 2vho_1_J DATA FIRST_RESID 5 DATA SEQUENCE RIRIRLKAFD HRLIDQATAE IVETAKRTGA QVRGPIPLPT RKERFTVLIS DATA SEQUENCE PHVNKDARDQ YEIRTHLRLV DIVEPTEKTV DALMRLDLAA GVDVQISLG 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.303 176.300 0.005 0.000 0.893 5 R CA 0.000 56.103 56.100 0.005 0.000 0.921 5 R CB 0.000 30.303 30.300 0.005 0.000 0.687 6 I N 3.078 123.651 120.570 0.006 0.000 2.395 6 I HA 0.429 4.599 4.170 0.000 0.000 0.289 6 I C 0.526 176.648 176.117 0.008 0.000 1.023 6 I CA -0.447 60.857 61.300 0.006 0.000 1.350 6 I CB 1.112 39.116 38.000 0.006 0.000 1.409 6 I HN 0.296 nan 8.210 nan 0.000 0.507 7 R N 5.403 125.908 120.500 0.009 0.000 2.691 7 R HA 0.735 5.075 4.340 0.000 0.000 0.259 7 R C -0.941 175.366 176.300 0.012 0.000 1.048 7 R CA -0.814 55.292 56.100 0.010 0.000 1.086 7 R CB 1.593 31.899 30.300 0.011 0.000 1.166 7 R HN 0.397 nan 8.270 nan 0.000 0.526 8 I N 1.094 121.673 120.570 0.014 0.000 2.649 8 I HA 0.319 4.489 4.170 0.000 0.000 0.289 8 I C -0.775 175.355 176.117 0.022 0.000 1.222 8 I CA -0.480 60.831 61.300 0.017 0.000 1.046 8 I CB 2.045 40.054 38.000 0.016 0.000 1.272 8 I HN 0.596 nan 8.210 nan 0.000 0.425 9 R N 5.466 125.981 120.500 0.025 0.000 2.778 9 R HA 0.760 5.100 4.340 0.000 0.000 0.277 9 R C -0.715 175.608 176.300 0.038 0.000 0.977 9 R CA -0.797 55.322 56.100 0.032 0.000 0.950 9 R CB 2.491 32.810 30.300 0.033 0.000 1.165 9 R HN 0.450 nan 8.270 nan 0.000 0.474 10 L N 3.209 124.462 121.223 0.050 0.000 2.725 10 L HA 0.214 4.554 4.340 0.000 0.000 0.270 10 L C -0.375 176.546 176.870 0.086 0.000 1.422 10 L CA -0.433 54.441 54.840 0.058 0.000 0.770 10 L CB 0.666 42.758 42.059 0.055 0.000 1.081 10 L HN 0.422 nan 8.230 nan 0.000 0.527 11 K N 0.589 121.045 120.400 0.092 0.000 2.163 11 K HA 0.279 4.599 4.320 0.000 0.000 0.267 11 K C 0.330 177.038 176.600 0.180 0.000 1.098 11 K CA 0.052 56.421 56.287 0.136 0.000 1.062 11 K CB 0.573 33.151 32.500 0.129 0.000 1.033 11 K HN 0.253 nan 8.250 nan 0.000 0.396 12 A N 2.488 125.433 122.820 0.208 0.000 2.275 12 A HA 0.516 4.836 4.320 0.000 0.000 0.282 12 A C 0.241 178.113 177.584 0.480 0.000 1.275 12 A CA -0.445 51.735 52.037 0.239 0.000 0.842 12 A CB 0.173 19.264 19.000 0.152 0.000 1.280 12 A HN 0.729 nan 8.150 nan 0.000 0.508 13 F N -1.105 118.914 119.950 0.116 0.000 2.706 13 F HA 0.195 4.722 4.527 0.000 0.000 0.313 13 F C -0.127 175.794 175.800 0.203 0.000 1.096 13 F CA 0.298 58.393 58.000 0.159 0.000 1.219 13 F CB 0.795 39.849 39.000 0.090 0.000 1.051 13 F HN 0.761 nan 8.300 nan 0.000 0.568 14 D N -3.077 117.426 120.400 0.171 0.000 2.808 14 D HA -0.021 4.619 4.640 0.000 0.000 0.294 14 D C -0.683 175.419 176.300 -0.329 0.000 1.278 14 D CA -0.553 53.327 54.000 -0.200 0.000 0.756 14 D CB 0.081 40.910 40.800 0.048 0.000 1.271 14 D HN -0.045 nan 8.370 nan 0.000 0.425 15 H N -0.726 118.057 119.070 -0.479 0.000 2.526 15 H HA 0.261 4.817 4.556 0.000 0.000 0.274 15 H C 0.699 175.955 175.328 -0.120 0.000 0.999 15 H CA 0.032 55.924 56.048 -0.261 0.000 1.157 15 H CB 0.529 30.169 29.762 -0.202 0.000 1.407 15 H HN 0.162 nan 8.280 nan 0.000 0.568 16 R N -0.307 120.160 120.500 -0.055 0.000 2.297 16 R HA 0.080 4.420 4.340 0.000 0.000 0.197 16 R C 0.789 177.053 176.300 -0.060 0.000 0.943 16 R CA 0.232 56.301 56.100 -0.052 0.000 1.038 16 R CB 0.767 31.064 30.300 -0.006 0.000 0.957 16 R HN 0.217 nan 8.270 nan 0.000 0.484 17 L N -0.253 120.935 121.223 -0.059 0.000 3.217 17 L HA 0.228 4.568 4.340 0.000 0.000 0.288 17 L C 0.940 177.783 176.870 -0.044 0.000 1.202 17 L CA 0.338 55.156 54.840 -0.037 0.000 1.027 17 L CB 0.688 42.751 42.059 0.005 0.000 1.427 17 L HN 0.133 nan 8.230 nan 0.000 0.600 18 I N -0.147 120.379 120.570 -0.073 0.000 4.327 18 I HA -0.004 4.166 4.170 0.000 0.000 0.331 18 I C 1.626 177.670 176.117 -0.123 0.000 1.348 18 I CA 0.556 61.832 61.300 -0.040 0.000 1.152 18 I CB 0.584 38.612 38.000 0.048 0.000 1.151 18 I HN 0.154 nan 8.210 nan 0.000 0.410 19 D N 1.255 121.459 120.400 -0.326 0.000 2.087 19 D HA -0.229 4.411 4.640 0.000 0.000 0.201 19 D C 1.403 177.590 176.300 -0.188 0.000 0.980 19 D CA 1.645 55.386 54.000 -0.433 0.000 0.849 19 D CB -0.149 40.302 40.800 -0.583 0.000 1.001 19 D HN 0.274 nan 8.370 nan 0.000 0.452 20 Q N -0.529 119.182 119.800 -0.149 0.000 2.408 20 Q HA 0.253 4.593 4.340 0.000 0.000 0.214 20 Q C 0.713 176.677 176.000 -0.061 0.000 0.957 20 Q CA 0.461 56.213 55.803 -0.085 0.000 0.965 20 Q CB 0.236 28.931 28.738 -0.071 0.000 0.991 20 Q HN 0.414 nan 8.270 nan 0.000 0.505 21 A N -0.849 121.934 122.820 -0.062 0.000 2.009 21 A HA 0.020 4.340 4.320 0.000 0.000 0.197 21 A C 1.900 179.473 177.584 -0.018 0.000 1.471 21 A CA 0.538 52.556 52.037 -0.033 0.000 0.973 21 A CB -0.063 18.922 19.000 -0.025 0.000 1.020 21 A HN 0.252 nan 8.150 nan 0.000 0.476 22 T N -0.190 114.352 114.554 -0.021 0.000 2.857 22 T HA 0.059 4.410 4.350 0.000 0.000 0.266 22 T C 1.844 176.543 174.700 -0.002 0.000 1.048 22 T CA 1.856 63.959 62.100 0.005 0.000 1.139 22 T CB -0.369 68.522 68.868 0.038 0.000 0.874 22 T HN 0.503 nan 8.240 nan 0.000 0.455 23 A N 0.399 123.207 122.820 -0.020 0.000 2.216 23 A HA 0.083 4.403 4.320 0.000 0.000 0.214 23 A C 1.914 179.490 177.584 -0.014 0.000 1.160 23 A CA 1.271 53.298 52.037 -0.017 0.000 0.725 23 A CB -0.507 18.476 19.000 -0.029 0.000 0.784 23 A HN 0.700 nan 8.150 nan 0.000 0.472 24 E N -0.542 119.649 120.200 -0.015 0.000 2.489 24 E HA 0.112 4.462 4.350 0.000 0.000 0.193 24 E C 0.947 177.544 176.600 -0.005 0.000 1.057 24 E CA 0.299 56.692 56.400 -0.011 0.000 0.866 24 E CB 0.011 29.702 29.700 -0.014 0.000 0.916 24 E HN 0.738 nan 8.360 nan 0.000 0.500 25 I N -1.085 119.485 120.570 -0.001 0.000 4.403 25 I HA 0.035 4.205 4.170 0.000 0.000 0.331 25 I C 1.270 177.390 176.117 0.005 0.000 1.327 25 I CA 0.028 61.330 61.300 0.003 0.000 1.175 25 I CB 1.136 39.140 38.000 0.008 0.000 1.165 25 I HN -0.073 nan 8.210 nan 0.000 0.413 26 V N 0.950 120.866 119.914 0.004 0.000 3.590 26 V HA 0.030 4.150 4.120 0.000 0.000 0.265 26 V C 1.900 177.995 176.094 0.003 0.000 1.239 26 V CA 1.222 63.525 62.300 0.006 0.000 1.117 26 V CB 0.471 32.299 31.823 0.008 0.000 0.818 26 V HN 0.390 nan 8.190 nan 0.000 0.451 27 E N 0.442 120.642 120.200 -0.000 0.000 2.175 27 E HA -0.071 4.279 4.350 0.000 0.000 0.193 27 E C 1.986 178.585 176.600 -0.002 0.000 0.962 27 E CA 1.026 57.425 56.400 -0.002 0.000 0.981 27 E CB 0.260 29.958 29.700 -0.004 0.000 1.093 27 E HN 0.511 nan 8.360 nan 0.000 0.483 28 T N -1.741 112.811 114.554 -0.003 0.000 3.148 28 T HA 0.317 4.667 4.350 0.000 0.000 0.253 28 T C 1.125 175.824 174.700 -0.002 0.000 1.134 28 T CA 0.521 62.619 62.100 -0.003 0.000 1.051 28 T CB 0.620 69.485 68.868 -0.005 0.000 0.959 28 T HN 0.188 nan 8.240 nan 0.000 0.525 29 A N 0.282 123.102 122.820 -0.000 0.000 2.259 29 A HA 0.413 4.733 4.320 0.000 0.000 0.213 29 A C 0.896 178.481 177.584 0.002 0.000 1.209 29 A CA -0.187 51.850 52.037 0.001 0.000 0.910 29 A CB 0.315 19.316 19.000 0.002 0.000 0.946 29 A HN 0.290 nan 8.150 nan 0.000 0.497 30 K N 0.779 121.180 120.400 0.002 0.000 2.463 30 K HA 0.512 4.832 4.320 0.000 0.000 0.255 30 K C -0.327 176.274 176.600 0.002 0.000 0.942 30 K CA -0.364 55.925 56.287 0.003 0.000 0.814 30 K CB 1.168 33.671 32.500 0.004 0.000 1.122 30 K HN 0.376 nan 8.250 nan 0.000 0.425 31 R N 0.934 121.435 120.500 0.002 0.000 3.901 31 R HA 0.137 4.477 4.340 0.000 0.000 0.145 31 R C 1.216 177.516 176.300 0.001 0.000 1.166 31 R CA 0.658 56.759 56.100 0.001 0.000 1.031 31 R CB 0.089 30.389 30.300 0.001 0.000 1.380 31 R HN 0.689 nan 8.270 nan 0.000 0.464 32 T N -2.789 111.766 114.554 0.001 0.000 3.340 32 T HA 0.169 4.519 4.350 0.000 0.000 0.272 32 T C 1.930 176.631 174.700 0.002 0.000 0.965 32 T CA 0.472 62.573 62.100 0.002 0.000 1.040 32 T CB -0.172 68.697 68.868 0.001 0.000 1.183 32 T HN 0.213 nan 8.240 nan 0.000 0.478 33 G N 2.750 111.551 108.800 0.002 0.000 2.575 33 G HA2 0.302 4.262 3.960 0.000 0.000 0.215 33 G HA3 0.302 4.262 3.960 0.000 0.000 0.215 33 G C 0.943 175.844 174.900 0.002 0.000 1.262 33 G CA 0.605 45.706 45.100 0.002 0.000 0.807 33 G HN 0.977 nan 8.290 nan 0.000 0.567 34 A N -0.693 122.129 122.820 0.002 0.000 2.492 34 A HA 0.368 4.688 4.320 0.000 0.000 0.236 34 A C 1.241 178.827 177.584 0.004 0.000 1.078 34 A CA 1.004 53.043 52.037 0.003 0.000 0.773 34 A CB 0.489 19.491 19.000 0.003 0.000 1.023 34 A HN 0.549 nan 8.150 nan 0.000 0.504 35 Q N 0.140 119.942 119.800 0.004 0.000 2.388 35 Q HA 0.350 4.690 4.340 0.000 0.000 0.204 35 Q C -0.481 175.522 176.000 0.005 0.000 0.946 35 Q CA 0.766 56.572 55.803 0.004 0.000 0.880 35 Q CB 0.239 28.980 28.738 0.004 0.000 0.997 35 Q HN 1.012 nan 8.270 nan 0.000 0.552 36 V N 1.724 121.642 119.914 0.006 0.000 3.532 36 V HA -0.278 3.842 4.120 0.000 0.000 0.505 36 V C 0.517 176.616 176.094 0.008 0.000 0.682 36 V CA 1.209 63.513 62.300 0.007 0.000 2.056 36 V CB -0.481 31.347 31.823 0.008 0.000 2.484 36 V HN 0.611 nan 8.190 nan 0.000 0.509 37 R N 2.016 122.521 120.500 0.009 0.000 2.156 37 R HA 0.456 4.796 4.340 0.000 0.000 0.207 37 R C 0.723 177.029 176.300 0.009 0.000 1.040 37 R CA 1.225 57.330 56.100 0.008 0.000 1.013 37 R CB 0.752 31.057 30.300 0.008 0.000 0.931 37 R HN 1.887 nan 8.270 nan 0.000 0.465 38 G N 0.332 109.139 108.800 0.011 0.000 2.352 38 G HA2 0.068 4.028 3.960 0.000 0.000 0.303 38 G HA3 0.068 4.028 3.960 0.000 0.000 0.303 38 G C -3.087 171.823 174.900 0.017 0.000 1.593 38 G CA -1.083 44.025 45.100 0.013 0.000 0.963 38 G HN -0.092 nan 8.290 nan 0.000 0.685 39 P HA 0.312 nan 4.420 nan 0.000 0.252 39 P C 0.364 177.679 177.300 0.025 0.000 1.727 39 P CA -0.276 62.840 63.100 0.027 0.000 1.134 39 P CB -0.235 31.484 31.700 0.032 0.000 1.876 40 I N 1.198 121.782 120.570 0.023 0.000 2.325 40 I HA 0.364 4.534 4.170 0.000 0.000 0.291 40 I C -1.484 174.646 176.117 0.022 0.000 1.019 40 I CA -2.693 58.618 61.300 0.019 0.000 1.302 40 I CB 1.749 39.758 38.000 0.015 0.000 1.401 40 I HN 0.032 nan 8.210 nan 0.000 0.485 41 P HA 0.004 nan 4.420 nan 0.000 0.216 41 P C 0.575 177.884 177.300 0.016 0.000 1.153 41 P CA 0.410 63.519 63.100 0.014 0.000 0.844 41 P CB 0.598 32.295 31.700 -0.005 0.000 0.787 42 L N -1.782 119.446 121.223 0.009 0.000 0.587 42 L HA -0.097 4.244 4.340 0.000 0.000 0.356 42 L C -2.183 174.687 176.870 -0.001 0.000 0.981 42 L CA -0.581 54.263 54.840 0.007 0.000 1.223 42 L CB -1.735 40.333 42.059 0.014 0.000 0.020 42 L HN 0.123 nan 8.230 nan 0.000 0.091 43 P HA 0.145 nan 4.420 nan 0.000 0.281 43 P C -0.654 176.631 177.300 -0.024 0.000 1.286 43 P CA -0.123 62.966 63.100 -0.019 0.000 0.772 43 P CB 0.882 32.571 31.700 -0.018 0.000 0.862 44 T N 4.491 119.019 114.554 -0.044 0.000 2.884 44 T HA 0.167 4.517 4.350 0.000 0.000 0.298 44 T C 0.747 175.398 174.700 -0.081 0.000 0.998 44 T CA -0.272 61.786 62.100 -0.070 0.000 1.124 44 T CB 0.460 69.244 68.868 -0.141 0.000 0.931 44 T HN 0.227 nan 8.240 nan 0.000 0.531 45 R N 2.176 122.632 120.500 -0.073 0.000 2.560 45 R HA 0.414 4.754 4.340 0.000 0.000 0.270 45 R C -0.498 175.736 176.300 -0.111 0.000 1.074 45 R CA -0.411 55.645 56.100 -0.074 0.000 1.140 45 R CB 0.760 31.034 30.300 -0.043 0.000 1.073 45 R HN 0.487 nan 8.270 nan 0.000 0.527 46 K N 1.493 121.829 120.400 -0.107 0.000 2.803 46 K HA 0.169 4.489 4.320 0.000 0.000 0.229 46 K C -1.376 175.142 176.600 -0.137 0.000 1.084 46 K CA -0.318 55.892 56.287 -0.127 0.000 1.063 46 K CB 1.387 33.814 32.500 -0.122 0.000 1.254 46 K HN 0.261 nan 8.250 nan 0.000 0.551 47 E N 3.680 123.796 120.200 -0.140 0.000 1.944 47 E HA 0.041 4.391 4.350 0.000 0.000 0.272 47 E C 0.020 176.429 176.600 -0.318 0.000 1.195 47 E CA -0.294 55.977 56.400 -0.215 0.000 0.926 47 E CB 0.266 29.893 29.700 -0.121 0.000 1.051 47 E HN 0.281 nan 8.360 nan 0.000 0.404 48 R N 2.067 122.335 120.500 -0.387 0.000 2.541 48 R HA 0.566 4.906 4.340 0.000 0.000 0.263 48 R C -0.471 175.443 176.300 -0.644 0.000 1.112 48 R CA -0.285 55.626 56.100 -0.315 0.000 1.170 48 R CB 0.540 30.737 30.300 -0.171 0.000 1.167 48 R HN 0.264 nan 8.270 nan 0.000 0.582 49 F N -1.736 118.216 119.950 0.003 0.000 2.745 49 F HA 0.443 4.970 4.527 0.000 0.000 0.316 49 F C -0.650 175.118 175.800 -0.054 0.000 1.155 49 F CA -0.525 57.473 58.000 -0.003 0.000 0.937 49 F CB 2.691 41.717 39.000 0.043 0.000 1.361 49 F HN 0.775 nan 8.300 nan 0.000 0.472 50 T N -0.625 114.039 114.554 0.185 0.000 3.705 50 T HA 0.635 4.985 4.350 0.000 0.000 0.342 50 T C -1.777 172.911 174.700 -0.020 0.000 1.043 50 T CA -0.693 61.403 62.100 -0.006 0.000 1.071 50 T CB 0.654 69.513 68.868 -0.014 0.000 1.124 50 T HN 0.427 nan 8.240 nan 0.000 0.467 51 V N 3.688 123.523 119.914 -0.131 0.000 2.581 51 V HA 0.480 4.600 4.120 0.000 0.000 0.303 51 V C -0.228 175.824 176.094 -0.070 0.000 1.041 51 V CA -1.134 61.121 62.300 -0.076 0.000 0.907 51 V CB 1.644 33.435 31.823 -0.053 0.000 0.994 51 V HN 0.876 nan 8.190 nan 0.000 0.442 52 L N 5.842 127.050 121.223 -0.025 0.000 2.536 52 L HA 0.243 4.583 4.340 0.000 0.000 0.282 52 L C 1.134 178.001 176.870 -0.004 0.000 1.147 52 L CA 0.776 55.608 54.840 -0.015 0.000 0.936 52 L CB -1.062 40.998 42.059 0.001 0.000 1.279 52 L HN 0.501 nan 8.230 nan 0.000 0.461 53 I N 0.120 120.682 120.570 -0.014 0.000 2.288 53 I HA -0.310 3.860 4.170 0.000 0.000 0.206 53 I C 1.667 177.799 176.117 0.025 0.000 0.973 53 I CA 1.263 62.566 61.300 0.005 0.000 1.310 53 I CB -0.245 37.755 38.000 -0.000 0.000 1.026 53 I HN 0.741 nan 8.210 nan 0.000 0.380 54 S N 1.872 117.587 115.700 0.026 0.000 2.550 54 S HA -0.010 4.460 4.470 0.000 0.000 0.285 54 S C -2.207 172.430 174.600 0.063 0.000 1.326 54 S CA -1.000 57.226 58.200 0.043 0.000 1.037 54 S CB 0.090 63.315 63.200 0.042 0.000 0.838 54 S HN 0.022 nan 8.310 nan 0.000 0.519 55 P HA 0.196 nan 4.420 nan 0.000 0.270 55 P C -0.339 177.093 177.300 0.220 0.000 1.242 55 P CA 0.640 63.794 63.100 0.090 0.000 0.768 55 P CB -0.520 31.205 31.700 0.042 0.000 0.820 56 H N 1.142 120.214 119.070 0.003 0.000 3.674 56 H HA -0.223 4.333 4.556 0.000 0.000 0.247 56 H C 0.042 175.370 175.328 0.001 0.000 0.617 56 H CA -0.155 55.894 56.048 0.002 0.000 0.743 56 H CB -0.975 28.788 29.762 0.002 0.000 1.216 56 H HN 0.402 nan 8.280 nan 0.000 0.303 57 V N 2.474 122.272 119.914 -0.193 0.000 3.715 57 V HA -0.432 3.688 4.120 0.000 0.000 0.483 57 V C 0.804 176.840 176.094 -0.097 0.000 1.513 57 V CA 1.658 63.825 62.300 -0.221 0.000 2.204 57 V CB -0.559 31.024 31.823 -0.400 0.000 2.201 57 V HN 1.732 nan 8.190 nan 0.000 0.510 58 N N -0.380 118.270 118.700 -0.084 0.000 2.765 58 N HA -0.163 4.577 4.740 0.000 0.000 0.254 58 N C 0.866 176.357 175.510 -0.031 0.000 1.094 58 N CA 1.255 54.280 53.050 -0.042 0.000 0.680 58 N CB -0.732 37.744 38.487 -0.019 0.000 0.902 58 N HN 1.029 nan 8.380 nan 0.000 0.557 59 K N -0.400 119.980 120.400 -0.034 0.000 2.160 59 K HA -0.157 4.163 4.320 0.000 0.000 0.206 59 K C 0.243 176.830 176.600 -0.022 0.000 1.047 59 K CA 1.498 57.769 56.287 -0.027 0.000 0.930 59 K CB 0.013 32.498 32.500 -0.026 0.000 0.720 59 K HN 0.070 nan 8.250 nan 0.000 0.450 60 D N 1.325 121.713 120.400 -0.021 0.000 2.488 60 D HA 0.064 4.704 4.640 0.000 0.000 0.260 60 D C 0.499 176.790 176.300 -0.016 0.000 1.273 60 D CA 0.609 54.598 54.000 -0.017 0.000 0.912 60 D CB 0.380 41.172 40.800 -0.015 0.000 0.982 60 D HN 0.472 nan 8.370 nan 0.000 0.492 61 A N 0.014 122.823 122.820 -0.018 0.000 3.191 61 A HA 0.630 4.950 4.320 0.000 0.000 0.191 61 A C -0.223 177.342 177.584 -0.031 0.000 1.221 61 A CA -0.464 51.563 52.037 -0.018 0.000 1.399 61 A CB 0.749 19.743 19.000 -0.011 0.000 1.688 61 A HN 0.126 nan 8.150 nan 0.000 0.593 62 R N -0.404 120.073 120.500 -0.038 0.000 1.168 62 R HA -0.095 4.245 4.340 0.000 0.000 0.418 62 R C -1.818 174.419 176.300 -0.106 0.000 1.353 62 R CA 0.656 56.716 56.100 -0.066 0.000 1.272 62 R CB -0.973 29.295 30.300 -0.053 0.000 3.598 62 R HN 0.750 nan 8.270 nan 0.000 0.493 63 D N 1.665 121.946 120.400 -0.198 0.000 2.392 63 D HA 0.354 4.994 4.640 0.000 0.000 0.246 63 D C -0.418 175.614 176.300 -0.447 0.000 1.013 63 D CA -0.534 53.272 54.000 -0.323 0.000 0.993 63 D CB 1.268 41.800 40.800 -0.447 0.000 1.219 63 D HN 0.299 nan 8.370 nan 0.000 0.538 64 Q N 0.636 120.183 119.800 -0.421 0.000 2.333 64 Q HA 0.470 4.810 4.340 0.000 0.000 0.268 64 Q C -1.147 174.768 176.000 -0.142 0.000 1.007 64 Q CA -0.537 55.117 55.803 -0.248 0.000 0.810 64 Q CB 2.005 30.697 28.738 -0.076 0.000 1.264 64 Q HN 0.393 nan 8.270 nan 0.000 0.452 65 Y N 0.860 121.221 120.300 0.103 0.000 2.391 65 Y HA 0.427 4.977 4.550 0.000 0.000 0.341 65 Y C -0.069 175.940 175.900 0.183 0.000 0.965 65 Y CA -1.102 57.063 58.100 0.109 0.000 1.067 65 Y CB 2.110 40.617 38.460 0.079 0.000 1.199 65 Y HN 0.613 nan 8.280 nan 0.000 0.450 66 E N 2.749 123.111 120.200 0.270 0.000 2.393 66 E HA 0.657 5.007 4.350 0.000 0.000 0.273 66 E C -1.973 174.676 176.600 0.082 0.000 0.918 66 E CA -0.894 55.610 56.400 0.173 0.000 0.773 66 E CB 2.243 31.971 29.700 0.048 0.000 1.275 66 E HN 0.639 nan 8.360 nan 0.000 0.451 67 I N 2.471 123.056 120.570 0.024 0.000 2.359 67 I HA 0.384 4.554 4.170 0.000 0.000 0.284 67 I C -0.063 175.921 176.117 -0.223 0.000 1.018 67 I CA -0.650 60.574 61.300 -0.126 0.000 1.173 67 I CB 1.201 39.143 38.000 -0.097 0.000 1.326 67 I HN 0.379 nan 8.210 nan 0.000 0.462 68 R N 3.852 124.191 120.500 -0.268 0.000 2.312 68 R HA 0.555 4.895 4.340 0.000 0.000 0.311 68 R C -0.684 175.396 176.300 -0.367 0.000 1.004 68 R CA -0.299 55.624 56.100 -0.295 0.000 0.902 68 R CB 1.632 31.770 30.300 -0.270 0.000 1.073 68 R HN 0.426 nan 8.270 nan 0.000 0.457 69 T N 3.805 118.180 114.554 -0.298 0.000 3.038 69 T HA 0.223 4.573 4.350 0.000 0.000 0.344 69 T C -0.836 173.854 174.700 -0.016 0.000 1.054 69 T CA -0.745 61.297 62.100 -0.097 0.000 1.092 69 T CB 0.174 69.019 68.868 -0.039 0.000 1.031 69 T HN 0.512 nan 8.240 nan 0.000 0.482 70 H N 3.857 122.943 119.070 0.027 0.000 2.690 70 H HA 0.424 4.980 4.556 0.000 0.000 0.314 70 H C 0.065 175.431 175.328 0.063 0.000 1.069 70 H CA -1.145 54.922 56.048 0.032 0.000 1.436 70 H CB 0.960 30.740 29.762 0.029 0.000 1.462 70 H HN 0.282 nan 8.280 nan 0.000 0.511 71 L N 1.050 122.369 121.223 0.160 0.000 2.416 71 L HA 0.650 4.990 4.340 0.000 0.000 0.263 71 L C 0.088 177.019 176.870 0.102 0.000 1.065 71 L CA -1.313 53.599 54.840 0.120 0.000 0.798 71 L CB 0.509 42.616 42.059 0.081 0.000 1.267 71 L HN 0.512 nan 8.230 nan 0.000 0.467 72 R N 0.860 121.409 120.500 0.081 0.000 2.522 72 R HA 0.414 4.754 4.340 0.000 0.000 0.283 72 R C -0.168 176.162 176.300 0.050 0.000 1.074 72 R CA -0.617 55.523 56.100 0.068 0.000 0.925 72 R CB 1.993 32.342 30.300 0.080 0.000 1.205 72 R HN 0.683 nan 8.270 nan 0.000 0.436 73 L N 1.976 123.223 121.223 0.040 0.000 2.157 73 L HA 0.187 4.527 4.340 0.000 0.000 0.201 73 L C 1.216 178.101 176.870 0.026 0.000 1.221 73 L CA 1.368 56.227 54.840 0.030 0.000 0.915 73 L CB -0.456 41.618 42.059 0.025 0.000 1.013 73 L HN 0.521 nan 8.230 nan 0.000 0.522 74 V N -0.737 119.191 119.914 0.023 0.000 0.668 74 V HA -0.365 3.755 4.120 0.000 0.000 0.092 74 V C 0.037 176.141 176.094 0.016 0.000 1.112 74 V CA 1.916 64.228 62.300 0.019 0.000 3.171 74 V CB -1.546 30.289 31.823 0.020 0.000 0.369 74 V HN 1.024 nan 8.190 nan 0.000 0.349 75 D N -0.022 120.387 120.400 0.015 0.000 10.441 75 D HA -0.122 4.518 4.640 0.000 0.000 0.313 75 D C -0.536 175.770 176.300 0.010 0.000 2.994 75 D CA 1.006 55.013 54.000 0.012 0.000 2.691 75 D CB -0.537 40.271 40.800 0.012 0.000 1.149 75 D HN 1.651 nan 8.370 nan 0.000 0.886 76 I N 0.186 120.762 120.570 0.009 0.000 2.612 76 I HA 0.570 4.740 4.170 0.000 0.000 0.295 76 I C 1.330 177.450 176.117 0.007 0.000 1.011 76 I CA -0.808 60.496 61.300 0.007 0.000 1.326 76 I CB 1.604 39.608 38.000 0.006 0.000 1.427 76 I HN 0.563 nan 8.210 nan 0.000 0.537 77 V N 0.056 119.974 119.914 0.006 0.000 2.925 77 V HA 0.512 4.632 4.120 0.000 0.000 0.361 77 V C -0.351 175.745 176.094 0.004 0.000 1.361 77 V CA -0.051 62.253 62.300 0.005 0.000 1.184 77 V CB -0.357 31.469 31.823 0.005 0.000 1.245 77 V HN 0.922 nan 8.190 nan 0.000 0.575 78 E N 2.279 122.481 120.200 0.004 0.000 2.640 78 E HA 0.387 4.737 4.350 0.000 0.000 0.360 78 E C -3.105 173.497 176.600 0.003 0.000 1.014 78 E CA -1.171 55.231 56.400 0.004 0.000 0.757 78 E CB 1.844 31.546 29.700 0.003 0.000 1.565 78 E HN 0.288 nan 8.360 nan 0.000 0.381 79 P HA 0.035 nan 4.420 nan 0.000 0.257 79 P C -0.375 176.926 177.300 0.002 0.000 1.269 79 P CA 0.200 63.302 63.100 0.003 0.000 1.122 79 P CB 0.133 31.835 31.700 0.003 0.000 1.285 80 T N 1.908 116.464 114.554 0.002 0.000 2.849 80 T HA 0.260 4.610 4.350 0.000 0.000 0.276 80 T C 0.871 175.572 174.700 0.002 0.000 0.971 80 T CA -0.507 61.594 62.100 0.002 0.000 0.949 80 T CB 1.045 69.915 68.868 0.002 0.000 1.093 80 T HN 0.284 nan 8.240 nan 0.000 0.545 81 E N 0.212 120.413 120.200 0.001 0.000 2.968 81 E HA 0.234 4.585 4.350 0.000 0.000 0.202 81 E C 0.100 176.700 176.600 0.001 0.000 0.979 81 E CA -0.092 56.309 56.400 0.001 0.000 1.192 81 E CB 0.547 30.248 29.700 0.001 0.000 1.059 81 E HN 0.591 nan 8.360 nan 0.000 0.470 82 K N 0.243 120.644 120.400 0.001 0.000 2.659 82 K HA 0.034 4.354 4.320 0.000 0.000 0.161 82 K C 0.239 176.839 176.600 0.001 0.000 1.250 82 K CA 0.699 56.986 56.287 0.001 0.000 1.148 82 K CB 0.498 32.999 32.500 0.000 0.000 1.018 82 K HN 0.120 nan 8.250 nan 0.000 0.487 83 T N -3.471 111.084 114.554 0.001 0.000 3.252 83 T HA 0.074 4.424 4.350 0.000 0.000 0.295 83 T C 1.058 175.759 174.700 0.001 0.000 0.897 83 T CA 0.401 62.502 62.100 0.001 0.000 0.905 83 T CB 0.230 69.099 68.868 0.001 0.000 1.202 83 T HN -0.066 nan 8.240 nan 0.000 0.592 84 V N -1.488 118.427 119.914 0.001 0.000 3.212 84 V HA 0.377 4.497 4.120 0.000 0.000 0.244 84 V C 1.096 177.191 176.094 0.001 0.000 1.151 84 V CA 0.580 62.881 62.300 0.002 0.000 1.119 84 V CB -0.011 31.814 31.823 0.002 0.000 0.838 84 V HN 0.124 nan 8.190 nan 0.000 0.470 85 D N 1.853 122.254 120.400 0.001 0.000 2.325 85 D HA 0.413 5.053 4.640 0.000 0.000 0.225 85 D C 1.212 177.512 176.300 -0.000 0.000 1.096 85 D CA 0.948 54.948 54.000 0.001 0.000 0.844 85 D CB 0.676 41.476 40.800 0.000 0.000 0.925 85 D HN 0.602 nan 8.370 nan 0.000 0.513 86 A N 0.668 123.488 122.820 -0.000 0.000 3.012 86 A HA 0.202 4.522 4.320 0.000 0.000 0.295 86 A C 1.113 178.696 177.584 -0.001 0.000 1.338 86 A CA -0.199 51.837 52.037 -0.001 0.000 0.981 86 A CB -0.181 18.818 19.000 -0.001 0.000 1.091 86 A HN 0.188 nan 8.150 nan 0.000 0.602 87 L N -1.782 119.440 121.223 -0.001 0.000 2.624 87 L HA 0.335 4.675 4.340 0.000 0.000 0.222 87 L C 1.008 177.877 176.870 -0.001 0.000 1.046 87 L CA 0.821 55.661 54.840 -0.001 0.000 0.872 87 L CB -0.095 41.965 42.059 0.001 0.000 1.190 87 L HN 0.461 nan 8.230 nan 0.000 0.487 88 M N 0.340 119.940 119.600 -0.001 0.000 2.804 88 M HA -0.008 4.472 4.480 0.000 0.000 0.208 88 M C 1.180 177.478 176.300 -0.003 0.000 1.109 88 M CA 0.606 55.905 55.300 -0.002 0.000 1.029 88 M CB -0.661 31.938 32.600 -0.002 0.000 1.806 88 M HN 0.012 nan 8.290 nan 0.000 0.491 89 R N -0.381 120.117 120.500 -0.004 0.000 2.472 89 R HA 0.322 4.662 4.340 0.000 0.000 0.279 89 R C -0.801 175.496 176.300 -0.006 0.000 0.953 89 R CA 0.265 56.362 56.100 -0.004 0.000 1.088 89 R CB 0.389 30.687 30.300 -0.004 0.000 1.197 89 R HN 0.285 nan 8.270 nan 0.000 0.536 90 L N 1.986 123.205 121.223 -0.006 0.000 2.433 90 L HA 0.350 4.690 4.340 0.000 0.000 0.256 90 L C -0.570 176.295 176.870 -0.008 0.000 1.063 90 L CA -0.556 54.279 54.840 -0.007 0.000 0.922 90 L CB 1.557 43.612 42.059 -0.006 0.000 1.238 90 L HN 0.124 nan 8.230 nan 0.000 0.466 91 D N 0.646 121.040 120.400 -0.010 0.000 2.463 91 D HA 0.075 4.715 4.640 0.000 0.000 0.224 91 D C 0.758 177.049 176.300 -0.015 0.000 1.174 91 D CA -0.309 53.684 54.000 -0.012 0.000 0.829 91 D CB 0.535 41.328 40.800 -0.011 0.000 0.993 91 D HN 0.102 nan 8.370 nan 0.000 0.497 92 L N 1.236 122.451 121.223 -0.015 0.000 2.341 92 L HA 0.352 4.692 4.340 0.000 0.000 0.185 92 L C 0.972 177.830 176.870 -0.020 0.000 1.091 92 L CA 0.561 55.390 54.840 -0.017 0.000 0.899 92 L CB -1.274 40.775 42.059 -0.017 0.000 1.357 92 L HN 0.398 nan 8.230 nan 0.000 0.535 93 A N -1.011 121.795 122.820 -0.022 0.000 2.434 93 A HA 0.014 4.334 4.320 0.000 0.000 0.686 93 A C 0.604 178.169 177.584 -0.032 0.000 0.139 93 A CA 0.199 52.221 52.037 -0.026 0.000 0.029 93 A CB -1.517 17.469 19.000 -0.023 0.000 3.971 93 A HN 1.288 nan 8.150 nan 0.000 0.548 94 A N 2.356 125.155 122.820 -0.035 0.000 2.233 94 A HA 0.585 4.905 4.320 0.000 0.000 0.230 94 A C 1.941 179.482 177.584 -0.071 0.000 1.347 94 A CA 1.211 53.222 52.037 -0.044 0.000 1.087 94 A CB -1.271 17.708 19.000 -0.036 0.000 0.871 94 A HN 2.984 nan 8.150 nan 0.000 0.519 95 G N -1.353 107.403 108.800 -0.073 0.000 2.551 95 G HA2 0.148 4.108 3.960 0.000 0.000 0.604 95 G HA3 0.148 4.108 3.960 0.000 0.000 0.604 95 G C -0.661 174.173 174.900 -0.109 0.000 1.116 95 G CA -0.301 44.734 45.100 -0.108 0.000 1.285 95 G HN 0.900 nan 8.290 nan 0.000 0.586 96 V N 1.824 121.703 119.914 -0.058 0.000 2.546 96 V HA 0.237 4.357 4.120 0.000 0.000 0.260 96 V C 0.418 176.510 176.094 -0.004 0.000 0.933 96 V CA -0.827 61.461 62.300 -0.020 0.000 0.994 96 V CB 0.932 32.757 31.823 0.004 0.000 1.160 96 V HN 0.769 nan 8.190 nan 0.000 0.523 97 D N 2.797 123.189 120.400 -0.013 0.000 2.877 97 D HA 0.012 4.652 4.640 0.000 0.000 0.220 97 D C 0.126 176.436 176.300 0.016 0.000 1.089 97 D CA 0.979 54.978 54.000 -0.001 0.000 0.811 97 D CB 1.108 41.911 40.800 0.004 0.000 1.162 97 D HN 0.526 nan 8.370 nan 0.000 0.513 98 V N 1.576 121.497 119.914 0.010 0.000 2.513 98 V HA 0.463 4.583 4.120 0.000 0.000 0.299 98 V C -0.148 175.955 176.094 0.014 0.000 1.035 98 V CA -1.076 61.233 62.300 0.015 0.000 0.889 98 V CB 1.838 33.667 31.823 0.010 0.000 0.988 98 V HN 0.375 nan 8.190 nan 0.000 0.440 99 Q N 4.360 124.171 119.800 0.018 0.000 2.681 99 Q HA 0.429 4.769 4.340 0.000 0.000 0.222 99 Q C 0.187 176.194 176.000 0.012 0.000 1.258 99 Q CA -0.251 55.562 55.803 0.016 0.000 1.014 99 Q CB 0.055 28.805 28.738 0.019 0.000 1.384 99 Q HN 0.900 nan 8.270 nan 0.000 0.570 100 I N 0.123 120.699 120.570 0.009 0.000 2.501 100 I HA 0.257 4.427 4.170 0.000 0.000 0.305 100 I C -0.111 176.010 176.117 0.007 0.000 1.197 100 I CA -0.146 61.158 61.300 0.007 0.000 1.793 100 I CB -0.359 37.644 38.000 0.005 0.000 1.521 100 I HN 0.266 nan 8.210 nan 0.000 0.843 101 S N 4.404 120.109 115.700 0.009 0.000 2.569 101 S HA 0.585 5.055 4.470 0.000 0.000 0.280 101 S C 0.153 174.758 174.600 0.008 0.000 1.111 101 S CA -0.804 57.401 58.200 0.008 0.000 0.887 101 S CB 2.174 65.380 63.200 0.010 0.000 1.095 101 S HN 0.655 nan 8.310 nan 0.000 0.476 102 L N 2.663 123.890 121.223 0.007 0.000 2.607 102 L HA 0.458 4.799 4.340 0.000 0.000 0.228 102 L C 1.010 177.884 176.870 0.007 0.000 1.123 102 L CA 0.386 55.230 54.840 0.006 0.000 0.890 102 L CB 0.146 42.209 42.059 0.005 0.000 1.103 102 L HN 0.857 nan 8.230 nan 0.000 0.468 103 G N 0.000 108.804 108.800 0.007 0.000 5.446 103 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 103 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 103 G CA 0.000 nan 45.100 nan 0.000 0.502 103 G HN 0.000 nan 8.290 nan 0.000 0.925