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 2qt7_1_B DATA FIRST_RESID 20 DATA SEQUENCE AEEYGYIVTD QKPLSLAAGV KLLEILAEHV HMSSGSFINI SVVGPALTFR DATA SEQUENCE IRHNEQNLSL ADVTQQAGLV KSELEAQTGL QILQTGVGQR E 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.621 177.584 0.062 0.000 1.274 20 A CA 0.000 52.066 52.037 0.048 0.000 0.836 20 A CB 0.000 19.033 19.000 0.055 0.000 0.831 21 E N 1.028 121.271 120.200 0.071 0.000 2.314 21 E HA 0.572 4.815 4.350 -0.179 0.000 0.262 21 E C 0.098 176.760 176.600 0.103 0.000 1.093 21 E CA -0.089 56.354 56.400 0.071 0.000 0.908 21 E CB 0.275 30.014 29.700 0.064 0.000 1.091 21 E HN 0.797 nan 8.360 nan 0.000 0.425 22 E N -0.437 119.793 120.200 0.050 0.000 2.436 22 E HA 0.333 4.576 4.350 -0.179 0.000 0.262 22 E C -0.651 175.978 176.600 0.049 0.000 1.063 22 E CA 0.531 56.922 56.400 -0.014 0.000 0.944 22 E CB 0.196 29.858 29.700 -0.063 0.000 0.950 22 E HN 0.598 nan 8.360 nan 0.000 0.444 23 Y N -1.838 118.435 120.300 -0.045 0.000 2.553 23 Y HA 0.653 5.175 4.550 -0.047 0.000 0.347 23 Y C -0.050 175.723 175.900 -0.212 0.000 1.019 23 Y CA -1.396 56.629 58.100 -0.124 0.000 1.032 23 Y CB 0.903 39.304 38.460 -0.098 0.000 1.284 23 Y HN 0.436 nan 8.280 nan 0.000 0.466 24 G N 1.120 109.632 108.800 -0.480 0.000 2.425 24 G HA2 0.508 4.360 3.960 -0.179 0.000 0.302 24 G HA3 0.508 4.360 3.960 -0.179 0.000 0.302 24 G C -1.812 172.715 174.900 -0.621 0.000 1.159 24 G CA -0.725 43.907 45.100 -0.780 0.000 0.865 24 G HN 0.964 nan 8.290 nan 0.000 0.515 25 Y N -1.308 118.828 120.300 -0.274 0.000 2.571 25 Y HA 0.760 5.223 4.550 -0.146 0.000 0.341 25 Y C -1.140 174.827 175.900 0.113 0.000 1.076 25 Y CA -1.792 56.309 58.100 0.001 0.000 1.029 25 Y CB 1.534 40.067 38.460 0.122 0.000 1.308 25 Y HN 0.422 nan 8.280 nan 0.000 0.461 26 I N 3.325 124.073 120.570 0.296 0.000 2.468 26 I HA 0.414 4.477 4.170 -0.179 0.000 0.285 26 I C -1.149 175.106 176.117 0.231 0.000 1.039 26 I CA -1.152 60.260 61.300 0.187 0.000 1.074 26 I CB 2.105 40.177 38.000 0.121 0.000 1.228 26 I HN 0.500 nan 8.210 nan 0.000 0.436 27 V N 5.120 125.175 119.914 0.234 0.000 2.432 27 V HA 0.407 4.419 4.120 -0.179 0.000 0.275 27 V C 0.629 176.777 176.094 0.090 0.000 1.043 27 V CA -0.264 62.131 62.300 0.159 0.000 0.925 27 V CB 1.408 33.327 31.823 0.159 0.000 0.985 27 V HN 0.887 nan 8.190 nan 0.000 0.466 28 T N 0.102 114.693 114.554 0.061 0.000 2.919 28 T HA 0.354 4.596 4.350 -0.179 0.000 0.282 28 T C 0.503 175.220 174.700 0.027 0.000 1.020 28 T CA -0.263 61.858 62.100 0.036 0.000 0.994 28 T CB 1.618 70.501 68.868 0.025 0.000 1.180 28 T HN 0.665 nan 8.240 nan 0.000 0.566 29 D N -0.828 119.582 120.400 0.017 0.000 2.325 29 D HA 0.034 4.567 4.640 -0.179 0.000 0.225 29 D C 0.048 176.353 176.300 0.008 0.000 1.096 29 D CA -0.174 53.833 54.000 0.012 0.000 0.844 29 D CB -0.032 40.773 40.800 0.008 0.000 0.925 29 D HN 0.329 nan 8.370 nan 0.000 0.513 30 Q N 0.418 120.224 119.800 0.009 0.000 2.261 30 Q HA 0.476 4.709 4.340 -0.179 0.000 0.252 30 Q C -0.011 175.992 176.000 0.005 0.000 0.915 30 Q CA -0.032 55.774 55.803 0.006 0.000 0.915 30 Q CB 1.338 30.078 28.738 0.005 0.000 1.204 30 Q HN 0.392 nan 8.270 nan 0.000 0.421 31 K N 2.860 123.262 120.400 0.002 0.000 2.646 31 K HA 0.443 4.656 4.320 -0.179 0.000 0.210 31 K C -2.310 174.290 176.600 -0.001 0.000 1.020 31 K CA -1.267 55.020 56.287 0.001 0.000 1.040 31 K CB 0.201 32.702 32.500 0.000 0.000 1.253 31 K HN 0.507 nan 8.250 nan 0.000 0.532 32 P HA 0.570 nan 4.420 nan 0.000 0.284 32 P C -0.680 176.621 177.300 0.001 0.000 1.287 32 P CA -0.883 62.217 63.100 -0.000 0.000 0.824 32 P CB 1.001 32.700 31.700 -0.002 0.000 1.180 33 L N 1.253 122.479 121.223 0.004 0.000 2.410 33 L HA 0.232 4.465 4.340 -0.179 0.000 0.273 33 L C 0.507 177.378 176.870 0.002 0.000 1.152 33 L CA 0.234 55.077 54.840 0.005 0.000 0.855 33 L CB 0.115 42.181 42.059 0.012 0.000 1.129 33 L HN 0.586 nan 8.230 nan 0.000 0.463 34 S N 4.323 120.022 115.700 -0.001 0.000 2.592 34 S HA 0.151 4.514 4.470 -0.179 0.000 0.271 34 S C 1.011 175.609 174.600 -0.003 0.000 1.326 34 S CA -0.487 57.712 58.200 -0.003 0.000 1.024 34 S CB 0.906 64.103 63.200 -0.005 0.000 0.921 34 S HN 0.778 nan 8.310 nan 0.000 0.527 35 L N 2.792 124.013 121.223 -0.003 0.000 2.083 35 L HA 0.057 4.290 4.340 -0.179 0.000 0.209 35 L C 2.574 179.438 176.870 -0.009 0.000 1.083 35 L CA 2.372 57.210 54.840 -0.003 0.000 0.752 35 L CB -1.521 40.538 42.059 -0.000 0.000 0.899 35 L HN 0.963 nan 8.230 nan 0.000 0.433 36 A N -0.520 122.294 122.820 -0.009 0.000 1.902 36 A HA -0.129 4.083 4.320 -0.179 0.000 0.217 36 A C 2.446 180.018 177.584 -0.020 0.000 1.181 36 A CA 1.922 53.951 52.037 -0.013 0.000 0.623 36 A CB -1.160 17.834 19.000 -0.010 0.000 0.818 36 A HN 0.570 nan 8.150 nan 0.000 0.443 37 A N -0.601 122.208 122.820 -0.018 0.000 1.898 37 A HA 0.186 4.398 4.320 -0.179 0.000 0.216 37 A C 2.414 179.977 177.584 -0.035 0.000 1.181 37 A CA 1.790 53.813 52.037 -0.024 0.000 0.620 37 A CB -1.360 17.630 19.000 -0.017 0.000 0.819 37 A HN 0.719 nan 8.150 nan 0.000 0.442 38 G N -0.476 108.306 108.800 -0.029 0.000 2.446 38 G HA2 -0.149 3.704 3.960 -0.179 0.000 0.217 38 G HA3 -0.149 3.704 3.960 -0.179 0.000 0.217 38 G C 1.494 176.346 174.900 -0.080 0.000 1.168 38 G CA 1.317 46.394 45.100 -0.039 0.000 0.771 38 G HN 0.317 nan 8.290 nan 0.000 0.551 39 V N 0.665 120.542 119.914 -0.063 0.000 2.515 39 V HA -0.095 3.917 4.120 -0.179 0.000 0.250 39 V C 2.645 178.687 176.094 -0.087 0.000 1.058 39 V CA 2.107 64.360 62.300 -0.077 0.000 1.064 39 V CB -0.271 31.530 31.823 -0.038 0.000 0.675 39 V HN 0.451 nan 8.190 nan 0.000 0.461 40 K N 0.100 120.461 120.400 -0.065 0.000 2.057 40 K HA -0.164 4.048 4.320 -0.179 0.000 0.207 40 K C 2.102 178.648 176.600 -0.089 0.000 1.049 40 K CA 1.478 57.728 56.287 -0.062 0.000 0.931 40 K CB -0.231 32.243 32.500 -0.043 0.000 0.714 40 K HN 0.389 nan 8.250 nan 0.000 0.440 41 L N 0.870 122.026 121.223 -0.111 0.000 2.013 41 L HA -0.247 3.986 4.340 -0.179 0.000 0.212 41 L C 2.377 179.106 176.870 -0.234 0.000 1.073 41 L CA 1.298 56.050 54.840 -0.148 0.000 0.753 41 L CB -0.472 41.500 42.059 -0.144 0.000 0.890 41 L HN 0.251 nan 8.230 nan 0.000 0.432 42 L N -0.853 120.173 121.223 -0.329 0.000 2.093 42 L HA -0.187 4.046 4.340 -0.179 0.000 0.208 42 L C 2.569 179.328 176.870 -0.184 0.000 1.085 42 L CA 1.138 55.667 54.840 -0.518 0.000 0.755 42 L CB -0.547 41.116 42.059 -0.660 0.000 0.904 42 L HN 0.303 nan 8.230 nan 0.000 0.435 43 E N 0.458 120.603 120.200 -0.092 0.000 2.058 43 E HA -0.232 4.011 4.350 -0.179 0.000 0.194 43 E C 2.289 178.882 176.600 -0.013 0.000 0.997 43 E CA 1.393 57.782 56.400 -0.018 0.000 0.801 43 E CB -0.119 29.567 29.700 -0.024 0.000 0.746 43 E HN 0.493 nan 8.360 nan 0.000 0.450 44 I N 0.645 121.189 120.570 -0.043 0.000 2.252 44 I HA -0.257 3.806 4.170 -0.179 0.000 0.245 44 I C 2.484 178.600 176.117 -0.002 0.000 1.102 44 I CA 0.499 61.780 61.300 -0.031 0.000 1.385 44 I CB -0.133 37.836 38.000 -0.052 0.000 1.064 44 I HN 0.119 nan 8.210 nan 0.000 0.414 45 L N 1.099 122.308 121.223 -0.024 0.000 2.046 45 L HA -0.148 4.085 4.340 -0.179 0.000 0.208 45 L C 2.578 179.550 176.870 0.170 0.000 1.077 45 L CA 2.085 56.951 54.840 0.043 0.000 0.747 45 L CB -0.800 41.211 42.059 -0.081 0.000 0.896 45 L HN 0.200 nan 8.230 nan 0.000 0.432 46 A N -0.841 122.110 122.820 0.219 0.000 1.883 46 A HA -0.257 3.955 4.320 -0.179 0.000 0.217 46 A C 2.202 179.798 177.584 0.020 0.000 1.186 46 A CA 1.961 54.108 52.037 0.183 0.000 0.624 46 A CB -0.693 18.424 19.000 0.195 0.000 0.822 46 A HN 0.589 nan 8.150 nan 0.000 0.444 47 E N -1.706 118.486 120.200 -0.013 0.000 2.110 47 E HA -0.234 4.009 4.350 -0.179 0.000 0.193 47 E C 1.936 178.391 176.600 -0.242 0.000 0.988 47 E CA 1.315 57.640 56.400 -0.124 0.000 0.804 47 E CB -0.241 29.414 29.700 -0.075 0.000 0.745 47 E HN 0.872 nan 8.360 nan 0.000 0.458 48 H N 0.302 119.273 119.070 -0.165 0.000 2.321 48 H HA -0.088 4.360 4.556 -0.180 0.000 0.300 48 H C 1.883 177.146 175.328 -0.110 0.000 1.087 48 H CA 1.850 57.815 56.048 -0.138 0.000 1.319 48 H CB 0.026 29.759 29.762 -0.048 0.000 1.379 48 H HN 0.092 nan 8.280 nan 0.000 0.501 49 V N -2.215 117.633 119.914 -0.110 0.000 3.623 49 V HA 0.066 4.079 4.120 -0.179 0.000 0.271 49 V C 0.068 176.170 176.094 0.013 0.000 1.248 49 V CA 0.652 62.912 62.300 -0.068 0.000 1.156 49 V CB -1.009 30.838 31.823 0.040 0.000 0.870 49 V HN 0.628 nan 8.190 nan 0.000 0.453 50 H N -0.400 118.629 119.070 -0.068 0.000 2.692 50 H HA -0.166 4.283 4.556 -0.179 0.000 0.316 50 H C 0.018 175.314 175.328 -0.052 0.000 1.176 50 H CA 1.317 57.333 56.048 -0.053 0.000 1.142 50 H CB -0.909 28.816 29.762 -0.062 0.000 1.475 50 H HN 0.688 nan 8.280 nan 0.000 0.423 51 M N 0.251 119.848 119.600 -0.005 0.000 2.530 51 M HA 0.331 4.704 4.480 -0.179 0.000 0.307 51 M C 0.075 176.338 176.300 -0.063 0.000 1.161 51 M CA -0.617 54.650 55.300 -0.055 0.000 0.903 51 M CB 2.167 34.684 32.600 -0.137 0.000 1.711 51 M HN 0.128 nan 8.290 nan 0.000 0.451 52 S N 1.130 116.790 115.700 -0.067 0.000 2.537 52 S HA 0.052 4.414 4.470 -0.179 0.000 0.286 52 S C 1.192 175.752 174.600 -0.066 0.000 1.299 52 S CA 0.335 58.506 58.200 -0.049 0.000 1.067 52 S CB 0.530 63.704 63.200 -0.043 0.000 0.864 52 S HN 0.814 nan 8.310 nan 0.000 0.494 53 S N 3.962 119.671 115.700 0.015 0.000 2.469 53 S HA -0.035 4.328 4.470 -0.179 0.000 0.238 53 S C 1.915 176.573 174.600 0.097 0.000 0.998 53 S CA 0.883 59.159 58.200 0.126 0.000 0.957 53 S CB -0.840 62.440 63.200 0.134 0.000 0.764 53 S HN 0.923 nan 8.310 nan 0.000 0.514 54 G N 0.950 109.761 108.800 0.018 0.000 2.509 54 G HA2 -0.052 3.801 3.960 -0.179 0.000 0.218 54 G HA3 -0.052 3.801 3.960 -0.179 0.000 0.218 54 G C 1.346 176.223 174.900 -0.038 0.000 1.124 54 G CA 0.686 45.789 45.100 0.006 0.000 0.776 54 G HN 0.598 nan 8.290 nan 0.000 0.547 55 S N 0.042 115.666 115.700 -0.127 0.000 2.522 55 S HA 0.207 4.570 4.470 -0.179 0.000 0.227 55 S C 0.155 174.603 174.600 -0.254 0.000 0.986 55 S CA -0.158 57.905 58.200 -0.228 0.000 0.929 55 S CB -0.093 62.917 63.200 -0.317 0.000 0.769 55 S HN 0.232 nan 8.310 nan 0.000 0.529 56 F N 2.615 122.546 119.950 -0.032 0.000 2.444 56 F HA 0.444 4.863 4.527 -0.180 0.000 0.360 56 F C 0.399 176.218 175.800 0.031 0.000 1.106 56 F CA -1.358 56.639 58.000 -0.005 0.000 1.170 56 F CB 0.132 39.065 39.000 -0.112 0.000 1.113 56 F HN 0.042 nan 8.300 nan 0.000 0.521 57 I N -0.159 120.568 120.570 0.261 0.000 3.108 57 I HA 0.551 4.614 4.170 -0.179 0.000 0.312 57 I C -0.284 175.942 176.117 0.182 0.000 1.095 57 I CA -1.299 60.097 61.300 0.160 0.000 1.000 57 I CB 1.881 39.929 38.000 0.081 0.000 1.229 57 I HN 0.460 nan 8.210 nan 0.000 0.454 58 N N 1.434 120.205 118.700 0.118 0.000 2.725 58 N HA -0.161 4.472 4.740 -0.179 0.000 0.251 58 N C -0.754 174.826 175.510 0.117 0.000 1.031 58 N CA 0.766 53.875 53.050 0.098 0.000 0.720 58 N CB -1.548 36.993 38.487 0.090 0.000 0.930 58 N HN 0.610 nan 8.380 nan 0.000 0.543 59 I N 0.312 120.954 120.570 0.119 0.000 2.428 59 I HA 0.193 4.256 4.170 -0.179 0.000 0.289 59 I C 0.620 176.779 176.117 0.070 0.000 1.019 59 I CA 0.177 61.553 61.300 0.126 0.000 1.351 59 I CB 1.108 39.171 38.000 0.105 0.000 1.412 59 I HN 0.021 nan 8.210 nan 0.000 0.513 60 S N 4.216 119.954 115.700 0.063 0.000 2.564 60 S HA 0.593 4.955 4.470 -0.179 0.000 0.274 60 S C -0.781 173.838 174.600 0.031 0.000 1.124 60 S CA -0.790 57.425 58.200 0.025 0.000 0.869 60 S CB 2.318 65.512 63.200 -0.010 0.000 1.105 60 S HN 0.466 nan 8.310 nan 0.000 0.472 61 V N -0.297 119.627 119.914 0.016 0.000 2.459 61 V HA 0.954 4.966 4.120 -0.179 0.000 0.295 61 V C -0.929 175.164 176.094 -0.001 0.000 1.029 61 V CA -0.607 61.702 62.300 0.015 0.000 0.874 61 V CB 1.185 33.016 31.823 0.013 0.000 0.985 61 V HN 0.590 nan 8.190 nan 0.000 0.438 62 V N 5.312 125.223 119.914 -0.006 0.000 2.524 62 V HA 0.829 4.842 4.120 -0.179 0.000 0.297 62 V C 1.044 177.130 176.094 -0.014 0.000 1.035 62 V CA 0.527 62.815 62.300 -0.020 0.000 0.867 62 V CB 0.639 32.436 31.823 -0.043 0.000 1.004 62 V HN 1.720 nan 8.190 nan 0.000 0.426 63 G N 7.406 116.199 108.800 -0.012 0.000 2.611 63 G HA2 -0.222 3.631 3.960 -0.179 0.000 0.301 63 G HA3 -0.222 3.631 3.960 -0.179 0.000 0.301 63 G C -1.101 173.800 174.900 0.001 0.000 1.233 63 G CA 0.579 45.675 45.100 -0.008 0.000 0.993 63 G HN 0.620 nan 8.290 nan 0.000 0.553 64 P HA 0.414 nan 4.420 nan 0.000 0.249 64 P C 0.332 177.652 177.300 0.033 0.000 1.229 64 P CA 1.529 64.639 63.100 0.017 0.000 0.788 64 P CB 0.131 31.841 31.700 0.017 0.000 1.072 65 A N 0.420 123.261 122.820 0.035 0.000 2.340 65 A HA 0.604 4.817 4.320 -0.179 0.000 0.331 65 A C -0.911 176.719 177.584 0.076 0.000 1.140 65 A CA -0.709 51.370 52.037 0.070 0.000 0.801 65 A CB 0.685 19.721 19.000 0.060 0.000 1.234 65 A HN 0.135 nan 8.150 nan 0.000 0.469 66 L N 2.219 123.519 121.223 0.128 0.000 2.295 66 L HA 0.745 4.977 4.340 -0.179 0.000 0.285 66 L C 0.246 177.259 176.870 0.238 0.000 1.035 66 L CA 0.365 55.297 54.840 0.152 0.000 0.806 66 L CB 1.651 43.796 42.059 0.143 0.000 1.214 66 L HN 0.833 nan 8.230 nan 0.000 0.426 67 T N 1.855 116.525 114.554 0.194 0.000 2.907 67 T HA 0.867 5.110 4.350 -0.179 0.000 0.292 67 T C -0.601 174.238 174.700 0.232 0.000 1.043 67 T CA -0.559 61.631 62.100 0.150 0.000 1.003 67 T CB 1.523 70.366 68.868 -0.041 0.000 1.084 67 T HN 0.642 nan 8.240 nan 0.000 0.483 68 F N -1.566 118.479 119.950 0.158 0.000 2.741 68 F HA 0.821 5.249 4.527 -0.165 0.000 0.311 68 F C -1.022 174.903 175.800 0.208 0.000 1.149 68 F CA -1.466 56.621 58.000 0.145 0.000 0.930 68 F CB 1.279 40.339 39.000 0.100 0.000 1.312 68 F HN 0.713 nan 8.300 nan 0.000 0.450 69 R N 0.708 121.445 120.500 0.394 0.000 2.950 69 R HA 0.821 5.053 4.340 -0.179 0.000 0.253 69 R C -1.515 175.029 176.300 0.406 0.000 1.168 69 R CA -1.283 54.996 56.100 0.299 0.000 1.014 69 R CB 2.514 32.916 30.300 0.171 0.000 1.228 69 R HN 0.696 nan 8.270 nan 0.000 0.487 70 I N 1.104 121.814 120.570 0.233 0.000 2.498 70 I HA 0.377 4.440 4.170 -0.179 0.000 0.290 70 I C -0.001 176.114 176.117 -0.003 0.000 1.032 70 I CA -0.844 60.516 61.300 0.100 0.000 1.073 70 I CB 2.078 40.118 38.000 0.068 0.000 1.251 70 I HN 0.413 nan 8.210 nan 0.000 0.426 71 R N 5.506 125.943 120.500 -0.105 0.000 2.679 71 R HA 0.167 4.399 4.340 -0.179 0.000 0.269 71 R C 0.259 176.434 176.300 -0.209 0.000 1.076 71 R CA -0.453 55.514 56.100 -0.223 0.000 1.160 71 R CB 0.581 30.667 30.300 -0.357 0.000 1.054 71 R HN 0.652 nan 8.270 nan 0.000 0.507 72 H N 2.320 121.385 119.070 -0.008 0.000 3.115 72 H HA -0.037 4.413 4.556 -0.178 0.000 0.324 72 H C -0.999 174.312 175.328 -0.029 0.000 1.007 72 H CA 0.075 56.115 56.048 -0.013 0.000 1.385 72 H CB -0.111 29.648 29.762 -0.006 0.000 1.351 72 H HN 0.654 nan 8.280 nan 0.000 0.592 73 N N 0.654 119.407 118.700 0.088 0.000 2.396 73 N HA 0.116 4.748 4.740 -0.179 0.000 0.275 73 N C 0.537 176.070 175.510 0.039 0.000 1.218 73 N CA -0.185 52.888 53.050 0.039 0.000 0.812 73 N CB 1.211 39.673 38.487 -0.042 0.000 1.592 73 N HN 0.713 nan 8.380 nan 0.000 0.480 74 E N 0.337 120.554 120.200 0.028 0.000 2.153 74 E HA -0.200 4.042 4.350 -0.179 0.000 0.194 74 E C 2.046 178.649 176.600 0.005 0.000 0.988 74 E CA 2.416 58.825 56.400 0.016 0.000 0.811 74 E CB -1.319 28.386 29.700 0.009 0.000 0.746 74 E HN 0.859 nan 8.360 nan 0.000 0.466 75 Q N -1.062 118.737 119.800 -0.002 0.000 2.364 75 Q HA 0.064 4.296 4.340 -0.179 0.000 0.209 75 Q C 1.931 177.930 176.000 -0.002 0.000 0.977 75 Q CA 2.231 58.030 55.803 -0.007 0.000 0.885 75 Q CB -1.608 27.122 28.738 -0.012 0.000 0.941 75 Q HN 1.977 nan 8.270 nan 0.000 0.464 76 N N -1.384 117.318 118.700 0.004 0.000 2.741 76 N HA -0.129 4.504 4.740 -0.179 0.000 0.250 76 N C 0.272 175.788 175.510 0.009 0.000 1.115 76 N CA 0.887 53.943 53.050 0.010 0.000 0.724 76 N CB -2.514 35.979 38.487 0.010 0.000 1.090 76 N HN 0.765 nan 8.380 nan 0.000 0.558 77 L N 1.381 122.604 121.223 0.001 0.000 2.410 77 L HA 0.390 4.623 4.340 -0.179 0.000 0.273 77 L C 1.383 178.265 176.870 0.021 0.000 1.144 77 L CA 0.222 55.066 54.840 0.007 0.000 0.863 77 L CB 0.976 43.028 42.059 -0.012 0.000 1.140 77 L HN 0.705 nan 8.230 nan 0.000 0.463 78 S N 3.013 118.736 115.700 0.038 0.000 2.730 78 S HA 0.447 4.810 4.470 -0.179 0.000 0.284 78 S C 1.046 175.696 174.600 0.083 0.000 1.153 78 S CA -0.950 57.279 58.200 0.049 0.000 0.995 78 S CB 1.288 64.508 63.200 0.034 0.000 1.058 78 S HN 0.553 nan 8.310 nan 0.000 0.552 79 L N 0.657 121.929 121.223 0.082 0.000 2.083 79 L HA -0.063 4.169 4.340 -0.179 0.000 0.209 79 L C 3.049 179.957 176.870 0.064 0.000 1.083 79 L CA 1.577 56.477 54.840 0.100 0.000 0.752 79 L CB -1.068 41.001 42.059 0.018 0.000 0.899 79 L HN 0.937 nan 8.230 nan 0.000 0.433 80 A N -0.019 122.817 122.820 0.027 0.000 1.877 80 A HA -0.242 3.970 4.320 -0.179 0.000 0.216 80 A C 1.956 179.563 177.584 0.038 0.000 1.186 80 A CA 2.012 54.057 52.037 0.013 0.000 0.620 80 A CB -0.542 18.460 19.000 0.004 0.000 0.822 80 A HN 0.360 nan 8.150 nan 0.000 0.443 81 D N -0.157 120.275 120.400 0.053 0.000 2.104 81 D HA -0.155 4.378 4.640 -0.179 0.000 0.194 81 D C 2.276 178.633 176.300 0.096 0.000 0.994 81 D CA 2.217 56.255 54.000 0.064 0.000 0.830 81 D CB -0.678 40.157 40.800 0.057 0.000 0.959 81 D HN 0.472 nan 8.370 nan 0.000 0.452 82 V N -0.079 119.918 119.914 0.140 0.000 2.453 82 V HA -0.164 3.848 4.120 -0.179 0.000 0.247 82 V C 2.441 178.633 176.094 0.164 0.000 1.048 82 V CA 2.278 64.698 62.300 0.199 0.000 1.049 82 V CB -1.447 30.582 31.823 0.343 0.000 0.672 82 V HN 0.211 nan 8.190 nan 0.000 0.457 83 T N -2.004 112.628 114.554 0.130 0.000 2.821 83 T HA -0.257 3.986 4.350 -0.179 0.000 0.267 83 T C 2.017 176.729 174.700 0.020 0.000 1.046 83 T CA 1.757 63.890 62.100 0.055 0.000 1.139 83 T CB -0.538 68.309 68.868 -0.036 0.000 0.871 83 T HN 0.626 nan 8.240 nan 0.000 0.454 84 Q N 0.297 120.115 119.800 0.030 0.000 2.050 84 Q HA -0.186 4.047 4.340 -0.179 0.000 0.202 84 Q C 2.568 178.591 176.000 0.038 0.000 0.980 84 Q CA 1.360 57.178 55.803 0.025 0.000 0.840 84 Q CB -0.123 28.633 28.738 0.031 0.000 0.898 84 Q HN 0.503 nan 8.270 nan 0.000 0.424 85 Q N -0.282 119.562 119.800 0.073 0.000 2.124 85 Q HA -0.122 4.111 4.340 -0.179 0.000 0.202 85 Q C 2.009 178.017 176.000 0.013 0.000 0.977 85 Q CA 1.334 57.198 55.803 0.102 0.000 0.850 85 Q CB -0.382 28.483 28.738 0.212 0.000 0.901 85 Q HN 0.480 nan 8.270 nan 0.000 0.429 86 A N 0.935 123.763 122.820 0.013 0.000 1.978 86 A HA -0.104 4.108 4.320 -0.179 0.000 0.220 86 A C 2.337 179.889 177.584 -0.053 0.000 1.170 86 A CA 1.772 53.788 52.037 -0.036 0.000 0.636 86 A CB -0.992 17.998 19.000 -0.018 0.000 0.810 86 A HN 0.453 nan 8.150 nan 0.000 0.448 87 G N -0.266 108.514 108.800 -0.033 0.000 2.402 87 G HA2 -0.135 3.718 3.960 -0.179 0.000 0.216 87 G HA3 -0.135 3.718 3.960 -0.179 0.000 0.216 87 G C 1.529 176.403 174.900 -0.043 0.000 1.162 87 G CA 0.944 46.025 45.100 -0.033 0.000 0.777 87 G HN 0.438 nan 8.290 nan 0.000 0.539 88 L N 0.564 121.761 121.223 -0.044 0.000 2.083 88 L HA -0.040 4.192 4.340 -0.179 0.000 0.209 88 L C 2.343 179.145 176.870 -0.113 0.000 1.083 88 L CA 0.964 55.772 54.840 -0.053 0.000 0.752 88 L CB -0.155 41.897 42.059 -0.012 0.000 0.899 88 L HN 0.291 nan 8.230 nan 0.000 0.433 89 V N -4.619 115.181 119.914 -0.189 0.000 3.099 89 V HA 0.117 4.130 4.120 -0.179 0.000 0.356 89 V C 1.714 177.726 176.094 -0.137 0.000 1.364 89 V CA -0.215 61.949 62.300 -0.227 0.000 1.229 89 V CB 0.013 31.567 31.823 -0.448 0.000 1.227 89 V HN 0.261 nan 8.190 nan 0.000 0.493 90 K N 2.177 122.521 120.400 -0.092 0.000 2.063 90 K HA -0.201 4.012 4.320 -0.179 0.000 0.208 90 K C 2.342 178.909 176.600 -0.054 0.000 1.048 90 K CA 2.295 58.544 56.287 -0.063 0.000 0.928 90 K CB -0.191 32.283 32.500 -0.043 0.000 0.713 90 K HN 0.780 nan 8.250 nan 0.000 0.442 91 S N 0.263 115.933 115.700 -0.050 0.000 2.382 91 S HA -0.147 4.216 4.470 -0.179 0.000 0.228 91 S C 1.668 176.243 174.600 -0.042 0.000 1.027 91 S CA 1.278 59.455 58.200 -0.038 0.000 0.991 91 S CB -0.256 62.926 63.200 -0.030 0.000 0.823 91 S HN 0.355 nan 8.310 nan 0.000 0.469 92 E N 1.795 121.961 120.200 -0.057 0.000 2.072 92 E HA 0.081 4.323 4.350 -0.179 0.000 0.191 92 E C 2.048 178.616 176.600 -0.054 0.000 0.985 92 E CA 1.046 57.413 56.400 -0.055 0.000 0.801 92 E CB -0.552 29.106 29.700 -0.070 0.000 0.750 92 E HN 0.472 nan 8.360 nan 0.000 0.452 93 L N 0.896 122.079 121.223 -0.066 0.000 2.012 93 L HA -0.244 3.989 4.340 -0.179 0.000 0.210 93 L C 2.316 179.160 176.870 -0.044 0.000 1.073 93 L CA 1.526 56.330 54.840 -0.061 0.000 0.748 93 L CB -0.430 41.588 42.059 -0.070 0.000 0.891 93 L HN 0.177 nan 8.230 nan 0.000 0.431 94 E N -0.027 120.151 120.200 -0.038 0.000 2.077 94 E HA -0.209 4.034 4.350 -0.179 0.000 0.193 94 E C 2.296 178.882 176.600 -0.024 0.000 0.989 94 E CA 1.146 57.530 56.400 -0.027 0.000 0.800 94 E CB -0.200 29.486 29.700 -0.022 0.000 0.746 94 E HN 0.511 nan 8.360 nan 0.000 0.452 95 A N 1.107 123.912 122.820 -0.025 0.000 1.969 95 A HA -0.205 4.007 4.320 -0.179 0.000 0.218 95 A C 1.958 179.531 177.584 -0.020 0.000 1.169 95 A CA 1.244 53.269 52.037 -0.020 0.000 0.635 95 A CB -0.244 18.744 19.000 -0.019 0.000 0.810 95 A HN 0.168 nan 8.150 nan 0.000 0.445 96 Q N -1.100 118.685 119.800 -0.024 0.000 2.398 96 Q HA -0.027 4.205 4.340 -0.179 0.000 0.204 96 Q C 1.748 177.734 176.000 -0.023 0.000 0.932 96 Q CA 1.359 57.148 55.803 -0.023 0.000 0.916 96 Q CB 0.151 28.873 28.738 -0.027 0.000 1.024 96 Q HN 0.851 nan 8.270 nan 0.000 0.504 97 T N -5.304 109.235 114.554 -0.024 0.000 2.971 97 T HA 0.283 4.525 4.350 -0.179 0.000 0.252 97 T C 1.407 176.097 174.700 -0.017 0.000 1.022 97 T CA 0.439 62.525 62.100 -0.023 0.000 0.980 97 T CB 0.767 69.618 68.868 -0.029 0.000 1.044 97 T HN 0.283 nan 8.240 nan 0.000 0.501 98 G N 1.697 110.487 108.800 -0.016 0.000 2.155 98 G HA2 -0.164 3.688 3.960 -0.179 0.000 0.257 98 G HA3 -0.164 3.688 3.960 -0.179 0.000 0.257 98 G C -0.139 174.755 174.900 -0.010 0.000 0.983 98 G CA 0.559 45.652 45.100 -0.012 0.000 0.676 98 G HN 0.982 nan 8.290 nan 0.000 0.528 99 L N -3.765 117.451 121.223 -0.011 0.000 2.260 99 L HA 1.004 5.237 4.340 -0.179 0.000 0.265 99 L C -0.147 176.718 176.870 -0.007 0.000 1.015 99 L CA -1.582 53.254 54.840 -0.008 0.000 0.826 99 L CB 0.814 42.869 42.059 -0.006 0.000 1.373 99 L HN -0.042 nan 8.230 nan 0.000 0.450 100 Q N 0.903 120.702 119.800 -0.002 0.000 2.312 100 Q HA 0.580 4.812 4.340 -0.179 0.000 0.263 100 Q C -1.110 174.893 176.000 0.005 0.000 0.995 100 Q CA -0.317 55.486 55.803 -0.001 0.000 0.853 100 Q CB 2.628 31.367 28.738 0.002 0.000 1.300 100 Q HN 0.676 nan 8.270 nan 0.000 0.448 101 I N 3.598 124.170 120.570 0.003 0.000 2.304 101 I HA 0.107 4.170 4.170 -0.179 0.000 0.291 101 I C 1.132 177.260 176.117 0.018 0.000 1.018 101 I CA -0.064 61.242 61.300 0.011 0.000 1.260 101 I CB 0.799 38.798 38.000 -0.001 0.000 1.390 101 I HN 0.465 nan 8.210 nan 0.000 0.475 102 L N 5.457 126.699 121.223 0.033 0.000 2.408 102 L HA 0.186 4.418 4.340 -0.179 0.000 0.215 102 L C 0.368 177.269 176.870 0.052 0.000 1.081 102 L CA 0.489 55.351 54.840 0.038 0.000 0.840 102 L CB -0.121 41.963 42.059 0.040 0.000 1.002 102 L HN 0.624 nan 8.230 nan 0.000 0.468 103 Q N -0.465 119.381 119.800 0.076 0.000 2.426 103 Q HA 0.466 4.698 4.340 -0.179 0.000 0.278 103 Q C -1.333 174.704 176.000 0.061 0.000 1.007 103 Q CA -0.389 55.474 55.803 0.099 0.000 0.850 103 Q CB 2.458 31.314 28.738 0.197 0.000 1.427 103 Q HN -0.157 nan 8.270 nan 0.000 0.391 104 T N 0.250 114.769 114.554 -0.057 0.000 2.916 104 T HA 0.868 5.110 4.350 -0.179 0.000 0.298 104 T C -0.436 173.977 174.700 -0.479 0.000 1.031 104 T CA -0.311 61.637 62.100 -0.254 0.000 0.993 104 T CB 1.895 70.688 68.868 -0.126 0.000 1.045 104 T HN 0.879 nan 8.240 nan 0.000 0.454 105 G N 0.558 108.738 108.800 -1.033 0.000 2.427 105 G HA2 0.563 4.416 3.960 -0.179 0.000 0.306 105 G HA3 0.563 4.416 3.960 -0.179 0.000 0.306 105 G C -2.083 172.348 174.900 -0.781 0.000 1.280 105 G CA -0.506 44.120 45.100 -0.791 0.000 0.837 105 G HN 0.726 nan 8.290 nan 0.000 0.482 106 V N 0.170 119.908 119.914 -0.294 0.000 2.540 106 V HA 0.842 4.854 4.120 -0.179 0.000 0.302 106 V C 0.658 176.653 176.094 -0.165 0.000 1.035 106 V CA 0.219 62.379 62.300 -0.234 0.000 0.873 106 V CB 1.363 33.076 31.823 -0.184 0.000 0.992 106 V HN 1.347 nan 8.190 nan 0.000 0.428 107 G N 2.762 111.197 108.800 -0.609 0.000 2.600 107 G HA2 0.747 4.599 3.960 -0.179 0.000 0.303 107 G HA3 0.747 4.599 3.960 -0.179 0.000 0.303 107 G C -1.412 173.065 174.900 -0.705 0.000 1.253 107 G CA -0.524 44.138 45.100 -0.731 0.000 0.974 107 G HN 0.636 nan 8.290 nan 0.000 0.483 108 Q N -1.104 118.584 119.800 -0.187 0.000 2.364 108 Q HA 0.551 4.784 4.340 -0.179 0.000 0.257 108 Q C -0.009 176.055 176.000 0.106 0.000 0.956 108 Q CA -0.745 55.081 55.803 0.037 0.000 0.924 108 Q CB 1.408 30.137 28.738 -0.015 0.000 1.413 108 Q HN 0.957 nan 8.270 nan 0.000 0.418 109 R N 0.957 121.551 120.500 0.157 0.000 2.738 109 R HA 0.535 4.767 4.340 -0.179 0.000 0.268 109 R C 0.380 176.709 176.300 0.049 0.000 1.062 109 R CA 0.823 56.976 56.100 0.089 0.000 1.158 109 R CB -0.640 29.701 30.300 0.068 0.000 1.046 109 R HN 0.838 nan 8.270 nan 0.000 0.493 110 E N 0.000 120.219 120.200 0.031 0.000 2.725 110 E HA 0.000 4.243 4.350 -0.179 0.000 0.291 110 E CA 0.000 56.412 56.400 0.020 0.000 0.976 110 E CB 0.000 29.708 29.700 0.013 0.000 0.812 110 E HN 0.000 nan 8.360 nan 0.000 0.440