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 2oyy_1_C DATA FIRST_RESID 1 DATA SEQUENCE TWLPTLVTAT PQEGFDLAVK LSRIAVKKTQ PDAQVRDTLR AVYEKDANAL DATA SEQUENCE IAVSAVVATH FQTIAAANDY W 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 T HA 0.000 nan 4.350 nan 0.000 0.000 1 T C 0.000 174.636 174.700 -0.106 0.000 0.000 1 T CA 0.000 62.004 62.100 -0.160 0.000 0.000 1 T CB 0.000 68.801 68.868 -0.111 0.000 0.000 2 W N 1.820 123.119 121.300 -0.002 0.000 2.812 2 W HA 0.480 5.140 4.660 -0.000 0.000 0.263 2 W C -0.159 176.358 176.519 -0.005 0.000 1.284 2 W CA -0.101 57.242 57.345 -0.004 0.000 1.430 2 W CB 0.098 29.554 29.460 -0.006 0.000 1.088 2 W HN 0.458 nan 8.180 nan 0.000 0.623 3 L N 4.592 125.529 121.223 -0.478 0.000 2.435 3 L HA 0.383 4.723 4.340 0.001 0.000 0.253 3 L C -0.912 175.803 176.870 -0.258 0.000 1.087 3 L CA -2.239 52.412 54.840 -0.314 0.000 0.950 3 L CB 0.358 42.090 42.059 -0.544 0.000 1.304 3 L HN -0.333 nan 8.230 nan 0.000 0.453 4 P HA 0.023 nan 4.420 nan 0.000 0.215 4 P C 0.029 177.281 177.300 -0.079 0.000 1.157 4 P CA 1.021 64.063 63.100 -0.097 0.000 0.859 4 P CB 0.204 31.877 31.700 -0.044 0.000 0.786 5 T N -4.392 110.135 114.554 -0.046 0.000 2.731 5 T HA 0.483 4.834 4.350 0.001 0.000 0.300 5 T C 0.489 175.184 174.700 -0.008 0.000 1.283 5 T CA -0.803 61.277 62.100 -0.033 0.000 1.005 5 T CB 0.999 69.856 68.868 -0.019 0.000 1.420 5 T HN -0.121 nan 8.240 nan 0.000 0.503 6 L N 0.306 121.522 121.223 -0.011 0.000 2.609 6 L HA 0.320 4.660 4.340 0.001 0.000 0.230 6 L C 0.395 177.272 176.870 0.011 0.000 1.087 6 L CA -0.249 54.594 54.840 0.006 0.000 0.874 6 L CB 0.481 42.527 42.059 -0.022 0.000 1.114 6 L HN 0.478 nan 8.230 nan 0.000 0.488 7 V N 0.434 120.344 119.914 -0.008 0.000 2.673 7 V HA 0.079 4.199 4.120 0.001 0.000 0.303 7 V C 0.392 176.546 176.094 0.100 0.000 1.046 7 V CA 0.575 62.877 62.300 0.004 0.000 1.126 7 V CB 0.671 32.489 31.823 -0.009 0.000 0.934 7 V HN 0.140 nan 8.190 nan 0.000 0.487 8 T N 2.608 117.288 114.554 0.209 0.000 2.909 8 T HA 0.582 4.932 4.350 0.001 0.000 0.299 8 T C 0.898 175.835 174.700 0.396 0.000 1.073 8 T CA 0.260 62.553 62.100 0.323 0.000 0.999 8 T CB 1.954 71.104 68.868 0.469 0.000 1.098 8 T HN 0.819 nan 8.240 nan 0.000 0.477 9 A N 2.069 125.032 122.820 0.238 0.000 1.902 9 A HA 0.172 4.492 4.320 0.001 0.000 0.217 9 A C 1.143 178.822 177.584 0.158 0.000 1.181 9 A CA 1.690 53.837 52.037 0.183 0.000 0.623 9 A CB -0.537 18.518 19.000 0.092 0.000 0.818 9 A HN 0.893 nan 8.150 nan 0.000 0.443 10 T N -6.013 108.524 114.554 -0.027 0.000 2.933 10 T HA 0.524 4.874 4.350 0.001 0.000 0.305 10 T C -2.496 171.649 174.700 -0.925 0.000 1.092 10 T CA -1.581 60.290 62.100 -0.382 0.000 1.008 10 T CB 2.006 70.751 68.868 -0.205 0.000 1.102 10 T HN -0.121 nan 8.240 nan 0.000 0.469 11 P HA -0.246 nan 4.420 nan 0.000 0.218 11 P C 1.638 178.576 177.300 -0.604 0.000 1.154 11 P CA 1.366 63.437 63.100 -1.716 0.000 0.872 11 P CB 0.178 31.407 31.700 -0.786 0.000 0.790 12 Q N 0.061 119.631 119.800 -0.384 0.000 2.030 12 Q HA -0.239 4.102 4.340 0.001 0.000 0.204 12 Q C 2.043 178.000 176.000 -0.071 0.000 0.986 12 Q CA 1.834 57.516 55.803 -0.202 0.000 0.843 12 Q CB -0.441 28.193 28.738 -0.173 0.000 0.904 12 Q HN 0.308 nan 8.270 nan 0.000 0.420 13 E N -0.719 119.439 120.200 -0.069 0.000 2.267 13 E HA -0.174 4.177 4.350 0.001 0.000 0.197 13 E C 1.819 178.510 176.600 0.152 0.000 0.998 13 E CA 0.690 57.116 56.400 0.042 0.000 0.830 13 E CB -0.196 29.536 29.700 0.053 0.000 0.751 13 E HN 0.602 nan 8.360 nan 0.000 0.491 14 G N 0.977 109.893 108.800 0.194 0.000 2.404 14 G HA2 -0.263 3.697 3.960 0.001 0.000 0.215 14 G HA3 -0.263 3.697 3.960 0.001 0.000 0.215 14 G C 1.318 176.523 174.900 0.508 0.000 1.174 14 G CA 0.273 45.690 45.100 0.529 0.000 0.780 14 G HN 0.186 nan 8.290 nan 0.000 0.537 15 F N 1.841 121.851 119.950 0.101 0.000 2.069 15 F HA -0.080 4.447 4.527 0.000 0.000 0.298 15 F C 2.451 178.232 175.800 -0.032 0.000 1.113 15 F CA 1.941 59.827 58.000 -0.191 0.000 1.214 15 F CB -0.041 38.691 39.000 -0.447 0.000 0.978 15 F HN 0.077 nan 8.300 nan 0.000 0.474 16 D N 0.077 120.591 120.400 0.190 0.000 2.182 16 D HA -0.185 4.455 4.640 0.001 0.000 0.201 16 D C 2.192 178.527 176.300 0.059 0.000 0.986 16 D CA 1.125 55.190 54.000 0.109 0.000 0.847 16 D CB -0.421 40.435 40.800 0.093 0.000 0.942 16 D HN 0.267 nan 8.370 nan 0.000 0.467 17 L N 0.802 122.081 121.223 0.093 0.000 2.109 17 L HA 0.020 4.360 4.340 0.001 0.000 0.207 17 L C 2.149 179.025 176.870 0.009 0.000 1.086 17 L CA 1.452 56.337 54.840 0.076 0.000 0.760 17 L CB -0.751 41.390 42.059 0.137 0.000 0.910 17 L HN -0.069 nan 8.230 nan 0.000 0.437 18 A N -1.055 121.774 122.820 0.015 0.000 1.902 18 A HA -0.140 4.181 4.320 0.001 0.000 0.217 18 A C 2.238 179.726 177.584 -0.159 0.000 1.181 18 A CA 1.953 53.961 52.037 -0.048 0.000 0.623 18 A CB -1.062 17.932 19.000 -0.009 0.000 0.818 18 A HN 0.287 nan 8.150 nan 0.000 0.443 19 V N 0.312 120.121 119.914 -0.174 0.000 2.407 19 V HA -0.267 3.854 4.120 0.001 0.000 0.248 19 V C 2.515 178.549 176.094 -0.099 0.000 1.055 19 V CA 2.355 64.578 62.300 -0.128 0.000 1.049 19 V CB -0.671 31.108 31.823 -0.074 0.000 0.662 19 V HN 0.689 nan 8.190 nan 0.000 0.455 20 K N 0.083 120.435 120.400 -0.080 0.000 2.025 20 K HA -0.127 4.194 4.320 0.001 0.000 0.207 20 K C 2.164 178.680 176.600 -0.140 0.000 1.049 20 K CA 1.477 57.721 56.287 -0.071 0.000 0.933 20 K CB -0.196 32.297 32.500 -0.011 0.000 0.714 20 K HN 0.384 nan 8.250 nan 0.000 0.438 21 L N 0.695 121.787 121.223 -0.219 0.000 2.083 21 L HA -0.164 4.176 4.340 0.001 0.000 0.209 21 L C 2.460 179.064 176.870 -0.443 0.000 1.083 21 L CA 1.075 55.674 54.840 -0.402 0.000 0.752 21 L CB -0.383 41.217 42.059 -0.765 0.000 0.899 21 L HN 0.207 nan 8.230 nan 0.000 0.433 22 S N -0.498 115.002 115.700 -0.335 0.000 2.399 22 S HA -0.121 4.350 4.470 0.001 0.000 0.231 22 S C 2.045 176.593 174.600 -0.087 0.000 1.022 22 S CA 1.122 59.274 58.200 -0.079 0.000 0.983 22 S CB -0.094 63.102 63.200 -0.006 0.000 0.803 22 S HN 0.393 nan 8.310 nan 0.000 0.480 23 R N 0.446 120.875 120.500 -0.119 0.000 2.127 23 R HA 0.095 4.436 4.340 0.001 0.000 0.217 23 R C 2.392 178.606 176.300 -0.144 0.000 1.074 23 R CA 1.117 57.152 56.100 -0.109 0.000 0.991 23 R CB -0.429 29.821 30.300 -0.084 0.000 0.895 23 R HN 0.546 nan 8.270 nan 0.000 0.450 24 I N -1.235 119.211 120.570 -0.206 0.000 2.439 24 I HA 0.013 4.183 4.170 0.001 0.000 0.251 24 I C 2.169 178.128 176.117 -0.263 0.000 1.139 24 I CA 1.385 62.495 61.300 -0.317 0.000 1.438 24 I CB -0.287 37.360 38.000 -0.589 0.000 1.085 24 I HN -0.086 nan 8.210 nan 0.000 0.427 25 A N 0.969 123.688 122.820 -0.169 0.000 1.972 25 A HA -0.071 4.250 4.320 0.001 0.000 0.219 25 A C 2.309 179.843 177.584 -0.084 0.000 1.169 25 A CA 2.112 54.093 52.037 -0.092 0.000 0.635 25 A CB -1.190 17.802 19.000 -0.013 0.000 0.810 25 A HN 0.396 nan 8.150 nan 0.000 0.446 26 V N 0.040 119.898 119.914 -0.093 0.000 2.244 26 V HA -0.259 3.861 4.120 0.001 0.000 0.244 26 V C 2.449 178.493 176.094 -0.083 0.000 1.042 26 V CA 2.268 64.519 62.300 -0.081 0.000 1.006 26 V CB -0.783 30.989 31.823 -0.085 0.000 0.641 26 V HN 0.645 nan 8.190 nan 0.000 0.446 27 K N 0.179 120.514 120.400 -0.108 0.000 2.089 27 K HA -0.266 4.055 4.320 0.001 0.000 0.210 27 K C 2.250 178.786 176.600 -0.107 0.000 1.048 27 K CA 1.900 58.120 56.287 -0.112 0.000 0.926 27 K CB -0.147 32.259 32.500 -0.158 0.000 0.714 27 K HN 0.400 nan 8.250 nan 0.000 0.448 28 K N -0.664 119.659 120.400 -0.129 0.000 2.097 28 K HA -0.104 4.216 4.320 0.001 0.000 0.205 28 K C 2.237 178.804 176.600 -0.055 0.000 1.050 28 K CA 1.743 57.971 56.287 -0.098 0.000 0.938 28 K CB -0.118 32.319 32.500 -0.104 0.000 0.718 28 K HN 0.379 nan 8.250 nan 0.000 0.442 29 T N -1.510 113.014 114.554 -0.050 0.000 3.014 29 T HA -0.094 4.256 4.350 0.001 0.000 0.263 29 T C 0.916 175.600 174.700 -0.028 0.000 1.078 29 T CA 0.485 62.567 62.100 -0.031 0.000 1.135 29 T CB 0.264 69.117 68.868 -0.026 0.000 0.895 29 T HN -0.074 nan 8.240 nan 0.000 0.480 30 Q N 1.727 121.506 119.800 -0.035 0.000 2.798 30 Q HA 0.392 4.733 4.340 0.001 0.000 0.250 30 Q C -2.241 173.741 176.000 -0.030 0.000 1.006 30 Q CA -2.469 53.318 55.803 -0.026 0.000 0.759 30 Q CB 1.999 30.725 28.738 -0.020 0.000 1.201 30 Q HN 0.167 nan 8.270 nan 0.000 0.486 31 P HA -0.054 nan 4.420 nan 0.000 0.225 31 P C -0.110 177.178 177.300 -0.021 0.000 1.156 31 P CA 0.391 63.473 63.100 -0.030 0.000 0.787 31 P CB 0.315 32.000 31.700 -0.025 0.000 0.802 32 D N 0.579 120.971 120.400 -0.014 0.000 2.429 32 D HA 0.176 4.816 4.640 0.001 0.000 0.253 32 D C 1.412 177.707 176.300 -0.007 0.000 1.294 32 D CA 0.014 54.009 54.000 -0.009 0.000 1.063 32 D CB 0.208 41.005 40.800 -0.005 0.000 1.096 32 D HN -0.033 nan 8.370 nan 0.000 0.516 33 A N 3.947 126.761 122.820 -0.009 0.000 1.997 33 A HA -0.273 4.047 4.320 0.001 0.000 0.221 33 A C 1.979 179.562 177.584 -0.001 0.000 1.172 33 A CA 1.676 53.709 52.037 -0.007 0.000 0.645 33 A CB -0.478 18.516 19.000 -0.009 0.000 0.813 33 A HN 0.696 nan 8.150 nan 0.000 0.454 34 Q N -0.121 119.678 119.800 -0.001 0.000 2.084 34 Q HA -0.144 4.196 4.340 0.001 0.000 0.202 34 Q C 2.101 178.103 176.000 0.004 0.000 0.978 34 Q CA 2.314 58.118 55.803 0.000 0.000 0.844 34 Q CB -0.301 28.437 28.738 -0.001 0.000 0.898 34 Q HN 0.766 nan 8.270 nan 0.000 0.426 35 V N -1.286 118.631 119.914 0.005 0.000 2.548 35 V HA -0.136 3.984 4.120 0.001 0.000 0.249 35 V C 2.042 178.147 176.094 0.019 0.000 1.055 35 V CA 1.381 63.687 62.300 0.010 0.000 1.065 35 V CB -0.586 31.242 31.823 0.007 0.000 0.681 35 V HN 0.270 nan 8.190 nan 0.000 0.462 36 R N 0.354 120.865 120.500 0.019 0.000 2.127 36 R HA -0.129 4.212 4.340 0.001 0.000 0.238 36 R C 2.094 178.422 176.300 0.046 0.000 1.134 36 R CA 1.803 57.924 56.100 0.036 0.000 0.975 36 R CB -0.572 29.742 30.300 0.023 0.000 0.865 36 R HN 0.596 nan 8.270 nan 0.000 0.447 37 D N -0.141 120.273 120.400 0.023 0.000 2.097 37 D HA -0.093 4.547 4.640 0.001 0.000 0.197 37 D C 1.799 178.102 176.300 0.005 0.000 0.984 37 D CA 1.513 55.520 54.000 0.010 0.000 0.826 37 D CB -0.254 40.546 40.800 0.001 0.000 0.973 37 D HN 0.168 nan 8.370 nan 0.000 0.460 38 T N 1.849 116.408 114.554 0.010 0.000 2.652 38 T HA -0.102 4.248 4.350 0.001 0.000 0.267 38 T C 2.266 176.977 174.700 0.018 0.000 1.039 38 T CA 0.747 62.851 62.100 0.008 0.000 1.153 38 T CB -0.384 68.489 68.868 0.010 0.000 0.863 38 T HN 0.135 nan 8.240 nan 0.000 0.428 39 L N 0.757 122.008 121.223 0.047 0.000 2.083 39 L HA -0.054 4.286 4.340 0.001 0.000 0.209 39 L C 2.812 179.762 176.870 0.134 0.000 1.083 39 L CA 1.180 56.075 54.840 0.092 0.000 0.752 39 L CB -0.628 41.496 42.059 0.109 0.000 0.899 39 L HN 0.169 nan 8.230 nan 0.000 0.433 40 R N 1.551 122.106 120.500 0.091 0.000 2.096 40 R HA -0.176 4.165 4.340 0.001 0.000 0.240 40 R C 2.239 178.366 176.300 -0.288 0.000 1.139 40 R CA 1.883 57.919 56.100 -0.106 0.000 0.952 40 R CB -0.832 29.431 30.300 -0.060 0.000 0.854 40 R HN 0.271 nan 8.270 nan 0.000 0.436 41 A N -0.141 122.600 122.820 -0.132 0.000 1.986 41 A HA -0.143 4.178 4.320 0.001 0.000 0.220 41 A C 2.286 179.799 177.584 -0.119 0.000 1.171 41 A CA 2.052 54.017 52.037 -0.120 0.000 0.640 41 A CB -0.587 18.377 19.000 -0.061 0.000 0.811 41 A HN 0.238 nan 8.150 nan 0.000 0.451 42 V N -1.246 118.626 119.914 -0.071 0.000 2.426 42 V HA -0.180 3.940 4.120 0.001 0.000 0.242 42 V C 2.413 178.508 176.094 0.001 0.000 1.036 42 V CA 1.581 63.872 62.300 -0.015 0.000 1.044 42 V CB -1.260 30.585 31.823 0.037 0.000 0.688 42 V HN 0.833 nan 8.190 nan 0.000 0.462 43 Y N 2.241 122.540 120.300 -0.002 0.000 2.395 43 Y HA -0.072 4.479 4.550 0.001 0.000 0.293 43 Y C 2.369 178.270 175.900 0.000 0.000 1.123 43 Y CA 1.317 59.416 58.100 -0.001 0.000 1.227 43 Y CB -0.679 37.780 38.460 -0.001 0.000 1.012 43 Y HN 0.467 nan 8.280 nan 0.000 0.552 44 E N 2.492 122.289 120.200 -0.671 0.000 2.333 44 E HA -0.200 4.151 4.350 0.001 0.000 0.198 44 E C 1.280 177.785 176.600 -0.160 0.000 1.007 44 E CA 1.445 57.547 56.400 -0.497 0.000 0.845 44 E CB -0.315 29.077 29.700 -0.513 0.000 0.766 44 E HN 0.763 nan 8.360 nan 0.000 0.507 45 K N 0.207 120.545 120.400 -0.103 0.000 2.478 45 K HA 0.160 4.480 4.320 0.001 0.000 0.205 45 K C -0.216 176.383 176.600 -0.001 0.000 1.033 45 K CA -0.359 55.902 56.287 -0.043 0.000 1.091 45 K CB 0.506 32.976 32.500 -0.049 0.000 0.844 45 K HN -0.102 nan 8.250 nan 0.000 0.507 46 D N 1.321 121.741 120.400 0.032 0.000 2.392 46 D HA 0.255 4.896 4.640 0.001 0.000 0.228 46 D C 0.796 177.134 176.300 0.063 0.000 1.074 46 D CA -0.150 53.883 54.000 0.055 0.000 0.838 46 D CB 1.877 42.728 40.800 0.085 0.000 1.067 46 D HN 0.196 nan 8.370 nan 0.000 0.511 47 A N 4.689 127.534 122.820 0.042 0.000 1.892 47 A HA -0.264 4.057 4.320 0.001 0.000 0.218 47 A C 1.837 179.447 177.584 0.045 0.000 1.188 47 A CA 1.645 53.706 52.037 0.039 0.000 0.631 47 A CB -0.579 18.437 19.000 0.027 0.000 0.822 47 A HN 0.770 nan 8.150 nan 0.000 0.447 48 N N -0.106 118.618 118.700 0.040 0.000 2.120 48 N HA -0.067 4.673 4.740 0.001 0.000 0.188 48 N C 2.027 177.562 175.510 0.041 0.000 1.024 48 N CA 1.069 54.141 53.050 0.036 0.000 0.852 48 N CB -0.288 38.216 38.487 0.028 0.000 1.003 48 N HN 0.514 nan 8.380 nan 0.000 0.424 49 A N 1.623 124.480 122.820 0.061 0.000 1.851 49 A HA -0.141 4.179 4.320 0.001 0.000 0.216 49 A C 2.136 179.760 177.584 0.068 0.000 1.195 49 A CA 1.205 53.283 52.037 0.068 0.000 0.622 49 A CB -0.984 18.106 19.000 0.149 0.000 0.831 49 A HN 0.203 nan 8.150 nan 0.000 0.444 50 L N -0.722 120.570 121.223 0.116 0.000 2.187 50 L HA -0.196 4.144 4.340 0.001 0.000 0.213 50 L C 2.381 179.290 176.870 0.065 0.000 1.100 50 L CA 1.058 55.966 54.840 0.113 0.000 0.765 50 L CB -0.488 41.639 42.059 0.113 0.000 0.904 50 L HN 0.430 nan 8.230 nan 0.000 0.437 51 I N -0.572 120.027 120.570 0.049 0.000 2.333 51 I HA -0.183 3.988 4.170 0.001 0.000 0.246 51 I C 2.748 178.880 176.117 0.025 0.000 1.106 51 I CA 0.934 62.257 61.300 0.037 0.000 1.411 51 I CB -0.376 37.644 38.000 0.032 0.000 1.082 51 I HN 0.140 nan 8.210 nan 0.000 0.420 52 A N 0.392 123.221 122.820 0.014 0.000 1.972 52 A HA -0.132 4.188 4.320 0.001 0.000 0.219 52 A C 2.436 180.008 177.584 -0.019 0.000 1.169 52 A CA 1.520 53.554 52.037 -0.005 0.000 0.635 52 A CB -0.837 18.153 19.000 -0.016 0.000 0.810 52 A HN 0.234 nan 8.150 nan 0.000 0.446 53 V N -0.694 119.205 119.914 -0.024 0.000 2.307 53 V HA -0.199 3.921 4.120 0.001 0.000 0.245 53 V C 2.806 178.895 176.094 -0.008 0.000 1.045 53 V CA 2.256 64.532 62.300 -0.040 0.000 1.024 53 V CB -0.654 31.143 31.823 -0.044 0.000 0.651 53 V HN 0.660 nan 8.190 nan 0.000 0.449 54 S N -0.198 115.514 115.700 0.020 0.000 2.374 54 S HA -0.246 4.224 4.470 0.001 0.000 0.227 54 S C 2.135 176.751 174.600 0.026 0.000 1.037 54 S CA 1.807 60.029 58.200 0.036 0.000 1.024 54 S CB -0.378 62.860 63.200 0.063 0.000 0.861 54 S HN 0.629 nan 8.310 nan 0.000 0.456 55 A N 0.711 123.544 122.820 0.021 0.000 1.908 55 A HA -0.030 4.290 4.320 0.001 0.000 0.218 55 A C 2.313 179.902 177.584 0.007 0.000 1.181 55 A CA 1.880 53.928 52.037 0.019 0.000 0.627 55 A CB -1.038 17.969 19.000 0.011 0.000 0.818 55 A HN 0.468 nan 8.150 nan 0.000 0.445 56 V N -0.022 119.891 119.914 -0.002 0.000 2.237 56 V HA -0.256 3.865 4.120 0.001 0.000 0.245 56 V C 2.645 178.766 176.094 0.045 0.000 1.046 56 V CA 2.011 64.315 62.300 0.007 0.000 1.007 56 V CB -1.287 30.549 31.823 0.023 0.000 0.638 56 V HN 0.571 nan 8.190 nan 0.000 0.445 57 V N 0.632 120.557 119.914 0.019 0.000 2.546 57 V HA -0.240 3.881 4.120 0.001 0.000 0.254 57 V C 2.424 178.508 176.094 -0.016 0.000 1.076 57 V CA 2.330 64.603 62.300 -0.045 0.000 1.087 57 V CB -0.877 30.790 31.823 -0.260 0.000 0.674 57 V HN 0.455 nan 8.190 nan 0.000 0.470 58 A N 0.239 123.076 122.820 0.028 0.000 1.902 58 A HA -0.145 4.175 4.320 0.001 0.000 0.217 58 A C 2.367 180.026 177.584 0.125 0.000 1.181 58 A CA 2.538 54.643 52.037 0.113 0.000 0.623 58 A CB -1.274 17.788 19.000 0.104 0.000 0.818 58 A HN 0.598 nan 8.150 nan 0.000 0.443 59 T N -0.866 113.713 114.554 0.042 0.000 2.708 59 T HA -0.137 4.213 4.350 0.001 0.000 0.266 59 T C 1.890 176.579 174.700 -0.020 0.000 1.037 59 T CA 1.508 63.593 62.100 -0.024 0.000 1.146 59 T CB -0.473 68.319 68.868 -0.127 0.000 0.865 59 T HN 0.563 nan 8.240 nan 0.000 0.435 60 H N -0.200 118.896 119.070 0.043 0.000 2.357 60 H HA 0.025 4.581 4.556 0.001 0.000 0.301 60 H C 2.075 177.462 175.328 0.099 0.000 1.082 60 H CA 1.117 57.194 56.048 0.048 0.000 1.342 60 H CB -0.583 29.196 29.762 0.028 0.000 1.389 60 H HN 0.299 nan 8.280 nan 0.000 0.511 61 F N 2.032 122.034 119.950 0.087 0.000 2.269 61 F HA -0.171 4.356 4.527 0.001 0.000 0.301 61 F C 2.598 178.481 175.800 0.137 0.000 1.082 61 F CA 1.299 59.353 58.000 0.091 0.000 1.360 61 F CB -0.225 38.801 39.000 0.042 0.000 1.041 61 F HN 0.109 nan 8.300 nan 0.000 0.512 62 Q N -0.652 119.161 119.800 0.023 0.000 2.083 62 Q HA -0.138 4.203 4.340 0.001 0.000 0.198 62 Q C 2.028 177.961 176.000 -0.112 0.000 0.969 62 Q CA 2.140 57.909 55.803 -0.057 0.000 0.838 62 Q CB -0.167 28.587 28.738 0.027 0.000 0.900 62 Q HN 0.347 nan 8.270 nan 0.000 0.436 63 T N 1.367 115.890 114.554 -0.052 0.000 2.674 63 T HA -0.156 4.195 4.350 0.001 0.000 0.265 63 T C 1.774 176.399 174.700 -0.125 0.000 1.039 63 T CA 1.474 63.539 62.100 -0.059 0.000 1.150 63 T CB -0.348 68.532 68.868 0.019 0.000 0.864 63 T HN 0.533 nan 8.240 nan 0.000 0.427 64 I N 0.947 121.474 120.570 -0.072 0.000 2.394 64 I HA -0.025 4.145 4.170 0.001 0.000 0.251 64 I C 2.507 178.410 176.117 -0.357 0.000 1.136 64 I CA 1.393 62.633 61.300 -0.101 0.000 1.425 64 I CB -0.383 37.678 38.000 0.100 0.000 1.079 64 I HN 0.167 nan 8.210 nan 0.000 0.425 65 A N 1.203 123.730 122.820 -0.488 0.000 1.908 65 A HA -0.116 4.205 4.320 0.001 0.000 0.218 65 A C 2.537 179.411 177.584 -1.183 0.000 1.181 65 A CA 1.970 53.521 52.037 -0.809 0.000 0.627 65 A CB -1.251 17.366 19.000 -0.639 0.000 0.818 65 A HN 0.640 nan 8.150 nan 0.000 0.445 66 A N -0.348 121.942 122.820 -0.883 0.000 1.929 66 A HA 0.252 4.572 4.320 0.001 0.000 0.216 66 A C 2.473 179.698 177.584 -0.599 0.000 1.176 66 A CA 1.760 53.299 52.037 -0.830 0.000 0.628 66 A CB -0.958 17.821 19.000 -0.368 0.000 0.816 66 A HN 1.088 nan 8.150 nan 0.000 0.444 67 A N 0.307 122.848 122.820 -0.466 0.000 1.978 67 A HA -0.200 4.120 4.320 0.001 0.000 0.220 67 A C 1.565 178.890 177.584 -0.432 0.000 1.170 67 A CA 1.908 53.736 52.037 -0.347 0.000 0.636 67 A CB -0.614 18.243 19.000 -0.239 0.000 0.810 67 A HN 0.610 nan 8.150 nan 0.000 0.448 68 N N -0.607 117.663 118.700 -0.716 0.000 2.268 68 N HA 0.179 4.919 4.740 0.001 0.000 0.204 68 N C -0.204 174.828 175.510 -0.797 0.000 1.124 68 N CA 0.519 53.029 53.050 -0.899 0.000 0.838 68 N CB 0.251 37.626 38.487 -1.854 0.000 0.994 68 N HN 0.384 nan 8.380 nan 0.000 0.489 69 D N -0.013 120.007 120.400 -0.634 0.000 2.701 69 D HA -0.294 4.347 4.640 0.001 0.000 0.235 69 D C -0.725 175.439 176.300 -0.227 0.000 1.155 69 D CA 0.627 54.405 54.000 -0.371 0.000 0.649 69 D CB -1.247 39.456 40.800 -0.161 0.000 1.050 69 D HN 0.433 nan 8.370 nan 0.000 0.425 70 Y N -4.173 115.894 120.300 -0.387 0.000 4.753 70 Y HA -0.344 4.206 4.550 0.001 0.000 0.232 70 Y C 1.209 177.252 175.900 0.239 0.000 1.029 70 Y CA 1.136 59.178 58.100 -0.097 0.000 1.996 70 Y CB -2.199 36.267 38.460 0.009 0.000 1.602 70 Y HN 0.393 nan 8.280 nan 0.000 0.621 71 W N 0.000 121.348 121.300 0.079 0.000 0.000 71 W HA 0.000 4.660 4.660 0.001 0.000 0.000 71 W CA 0.000 57.386 57.345 0.069 0.000 0.000 71 W CB 0.000 29.506 29.460 0.077 0.000 0.000 71 W HN 0.000 nan 8.180 nan 0.000 0.000