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 1vow_1_V DATA FIRST_RESID 2 DATA SEQUENCE PRPSAGSHHN DKLHFKKGDT VIVLSGKHKG QTGKVLLALP RDQKVVVEGV DATA SEQUENCE NVITKNVKPS MTNPQGGQEQ RELALHASKV ALVDPETGKA TRVRKQIVDG DATA SEQUENCE KKVRVAVASG KTI 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.301 177.300 0.002 0.000 1.155 2 P CA 0.000 63.101 63.100 0.002 0.000 0.800 2 P CB 0.000 31.701 31.700 0.001 0.000 0.726 3 R N 1.629 122.131 120.500 0.003 0.000 2.423 3 R HA 0.413 4.753 4.340 -0.000 0.000 0.293 3 R C -2.289 174.014 176.300 0.005 0.000 1.196 3 R CA -1.428 54.674 56.100 0.004 0.000 1.262 3 R CB 0.633 30.937 30.300 0.006 0.000 1.116 3 R HN 0.247 nan 8.270 nan 0.000 0.566 4 P HA -0.070 nan 4.420 nan 0.000 0.253 4 P C 0.008 177.312 177.300 0.008 0.000 1.170 4 P CA 0.708 63.808 63.100 0.001 0.000 0.806 4 P CB 0.749 32.445 31.700 -0.007 0.000 0.775 5 S N 2.633 118.341 115.700 0.014 0.000 4.640 5 S HA 0.389 4.859 4.470 -0.000 0.000 0.157 5 S C 1.547 176.167 174.600 0.033 0.000 0.963 5 S CA 0.950 59.165 58.200 0.025 0.000 1.235 5 S CB -0.786 62.429 63.200 0.024 0.000 1.848 5 S HN 0.310 nan 8.310 nan 0.000 0.751 6 A N 0.849 123.687 122.820 0.030 0.000 2.710 6 A HA -0.138 4.182 4.320 -0.000 0.000 0.309 6 A C 1.958 179.555 177.584 0.022 0.000 4.150 6 A CA 2.852 54.905 52.037 0.026 0.000 0.983 6 A CB -2.176 16.831 19.000 0.013 0.000 0.655 6 A HN 2.351 nan 8.150 nan 0.000 0.407 7 G N -3.384 105.402 108.800 -0.024 0.000 2.245 7 G HA2 0.159 4.119 3.960 -0.000 0.000 0.130 7 G HA3 0.159 4.119 3.960 -0.000 0.000 0.130 7 G C 0.730 175.498 174.900 -0.220 0.000 1.040 7 G CA 1.220 46.231 45.100 -0.149 0.000 0.713 7 G HN 2.156 nan 8.290 nan 0.000 0.488 8 S N -1.036 114.634 115.700 -0.050 0.000 2.607 8 S HA 0.078 4.548 4.470 -0.000 0.000 0.224 8 S C 1.141 175.772 174.600 0.052 0.000 0.969 8 S CA 1.120 59.316 58.200 -0.006 0.000 0.927 8 S CB -0.048 63.163 63.200 0.019 0.000 0.772 8 S HN 0.667 nan 8.310 nan 0.000 0.533 9 H N 0.403 119.440 119.070 -0.055 0.000 2.568 9 H HA 0.319 4.875 4.556 -0.000 0.000 0.302 9 H C 0.991 176.321 175.328 0.002 0.000 1.065 9 H CA -0.217 55.818 56.048 -0.022 0.000 1.140 9 H CB -0.357 29.400 29.762 -0.009 0.000 1.474 9 H HN 0.589 nan 8.280 nan 0.000 0.545 10 H N -0.152 118.809 119.070 -0.181 0.000 2.740 10 H HA 0.206 4.762 4.556 -0.000 0.000 0.265 10 H C -0.363 174.888 175.328 -0.129 0.000 0.978 10 H CA 0.262 56.198 56.048 -0.187 0.000 1.198 10 H CB 0.136 29.689 29.762 -0.349 0.000 1.467 10 H HN 0.286 nan 8.280 nan 0.000 0.511 11 N N 1.498 120.099 118.700 -0.166 0.000 3.351 11 N HA -0.198 4.542 4.740 -0.000 0.000 0.282 11 N C -1.475 173.956 175.510 -0.132 0.000 1.898 11 N CA 0.761 53.715 53.050 -0.160 0.000 2.037 11 N CB -0.751 37.620 38.487 -0.195 0.000 0.724 11 N HN 0.388 nan 8.380 nan 0.000 0.535 12 D N 2.059 122.430 120.400 -0.048 0.000 2.426 12 D HA 0.049 4.689 4.640 -0.000 0.000 0.271 12 D C 0.198 176.496 176.300 -0.003 0.000 1.376 12 D CA 0.876 54.873 54.000 -0.005 0.000 1.149 12 D CB 0.079 40.887 40.800 0.013 0.000 1.118 12 D HN 0.427 nan 8.370 nan 0.000 0.529 13 K N 2.115 122.516 120.400 0.000 0.000 2.646 13 K HA 0.004 4.324 4.320 -0.000 0.000 0.177 13 K C 0.774 177.410 176.600 0.059 0.000 1.222 13 K CA -0.170 56.128 56.287 0.018 0.000 1.138 13 K CB 0.478 32.967 32.500 -0.019 0.000 0.955 13 K HN 0.169 nan 8.250 nan 0.000 0.524 14 L N -0.609 120.672 121.223 0.096 0.000 2.675 14 L HA 0.165 4.505 4.340 -0.000 0.000 0.239 14 L C 0.793 177.820 176.870 0.261 0.000 1.151 14 L CA 1.466 56.401 54.840 0.157 0.000 0.905 14 L CB -1.719 40.450 42.059 0.183 0.000 1.057 14 L HN 0.514 nan 8.230 nan 0.000 0.435 15 H N -0.717 118.416 119.070 0.105 0.000 5.008 15 H HA -0.339 4.217 4.556 -0.000 0.000 0.076 15 H C 0.323 175.750 175.328 0.166 0.000 0.562 15 H CA 0.933 57.048 56.048 0.113 0.000 1.089 15 H CB -1.841 27.981 29.762 0.100 0.000 0.500 15 H HN 0.424 nan 8.280 nan 0.000 0.725 16 F N 2.114 122.019 119.950 -0.076 0.000 2.647 16 F HA 0.151 4.678 4.527 -0.000 0.000 0.363 16 F C 1.264 176.973 175.800 -0.153 0.000 1.130 16 F CA 1.948 59.863 58.000 -0.142 0.000 1.351 16 F CB 0.337 39.323 39.000 -0.024 0.000 1.026 16 F HN 0.400 nan 8.300 nan 0.000 0.607 17 K N 1.924 121.923 120.400 -0.669 0.000 1.874 17 K HA 0.309 4.629 4.320 -0.000 0.000 0.303 17 K C -1.020 175.245 176.600 -0.559 0.000 0.934 17 K CA -1.053 54.949 56.287 -0.474 0.000 0.681 17 K CB 0.462 32.749 32.500 -0.355 0.000 3.365 17 K HN 0.213 nan 8.250 nan 0.000 1.184 18 K N 1.168 121.342 120.400 -0.376 0.000 2.274 18 K HA 0.354 4.674 4.320 -0.000 0.000 0.262 18 K C -0.966 175.484 176.600 -0.250 0.000 0.961 18 K CA 0.158 56.281 56.287 -0.274 0.000 0.833 18 K CB 1.171 33.579 32.500 -0.153 0.000 1.102 18 K HN 0.703 nan 8.250 nan 0.000 0.436 19 G N 3.845 112.515 108.800 -0.217 0.000 3.292 19 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.636 19 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.636 19 G C -1.138 173.677 174.900 -0.142 0.000 1.069 19 G CA -0.138 44.880 45.100 -0.136 0.000 0.890 19 G HN 0.712 nan 8.290 nan 0.000 0.427 20 D N 0.071 120.437 120.400 -0.057 0.000 2.722 20 D HA 0.587 5.227 4.640 -0.000 0.000 0.231 20 D C -0.381 175.985 176.300 0.111 0.000 1.218 20 D CA 0.073 54.092 54.000 0.032 0.000 0.753 20 D CB 1.289 42.127 40.800 0.064 0.000 1.471 20 D HN 0.345 nan 8.370 nan 0.000 0.455 21 T N 1.474 116.087 114.554 0.099 0.000 2.772 21 T HA 0.659 5.009 4.350 -0.000 0.000 0.288 21 T C -0.012 174.738 174.700 0.084 0.000 0.994 21 T CA -0.465 61.683 62.100 0.080 0.000 0.951 21 T CB 0.850 69.746 68.868 0.047 0.000 0.933 21 T HN 0.397 nan 8.240 nan 0.000 0.447 22 V N 1.178 121.134 119.914 0.071 0.000 3.165 22 V HA 0.754 4.874 4.120 -0.000 0.000 0.309 22 V C -1.069 175.032 176.094 0.013 0.000 1.267 22 V CA -1.196 61.128 62.300 0.040 0.000 1.067 22 V CB 1.603 33.439 31.823 0.021 0.000 1.082 22 V HN 0.573 nan 8.190 nan 0.000 0.451 23 I N 0.602 121.171 120.570 -0.002 0.000 3.540 23 I HA 0.863 5.033 4.170 -0.000 0.000 0.288 23 I C 0.109 176.213 176.117 -0.021 0.000 1.169 23 I CA -0.698 60.598 61.300 -0.007 0.000 1.038 23 I CB 1.606 39.605 38.000 -0.002 0.000 1.338 23 I HN 0.917 nan 8.210 nan 0.000 0.507 24 V N -0.549 119.356 119.914 -0.014 0.000 3.167 24 V HA 0.743 4.863 4.120 -0.000 0.000 0.310 24 V C -0.861 175.226 176.094 -0.011 0.000 1.207 24 V CA -0.472 61.817 62.300 -0.018 0.000 1.059 24 V CB 2.887 34.709 31.823 -0.001 0.000 1.079 24 V HN 0.662 nan 8.190 nan 0.000 0.446 25 L N -0.071 121.140 121.223 -0.020 0.000 3.155 25 L HA 0.525 4.865 4.340 -0.000 0.000 0.227 25 L C 1.497 178.345 176.870 -0.037 0.000 1.287 25 L CA 0.835 55.662 54.840 -0.022 0.000 1.500 25 L CB 0.477 42.520 42.059 -0.027 0.000 1.649 25 L HN 1.416 nan 8.230 nan 0.000 0.487 26 S N -0.306 115.366 115.700 -0.047 0.000 2.868 26 S HA -0.160 4.310 4.470 -0.000 0.000 0.270 26 S C 0.548 175.108 174.600 -0.066 0.000 1.300 26 S CA 2.332 60.495 58.200 -0.062 0.000 1.362 26 S CB -1.217 61.929 63.200 -0.091 0.000 1.685 26 S HN 2.417 nan 8.310 nan 0.000 0.682 27 G N -0.283 108.480 108.800 -0.063 0.000 2.566 27 G HA2 0.323 4.283 3.960 -0.000 0.000 0.599 27 G HA3 0.323 4.283 3.960 -0.000 0.000 0.599 27 G C -0.094 174.713 174.900 -0.155 0.000 1.292 27 G CA 0.735 45.785 45.100 -0.084 0.000 0.922 27 G HN 1.451 nan 8.290 nan 0.000 0.514 28 K N -2.782 117.497 120.400 -0.201 0.000 4.378 28 K HA -0.266 4.054 4.320 -0.000 0.000 0.416 28 K C 1.309 177.631 176.600 -0.463 0.000 0.469 28 K CA 3.392 59.442 56.287 -0.395 0.000 1.807 28 K CB -1.690 30.447 32.500 -0.607 0.000 0.965 28 K HN 1.110 nan 8.250 nan 0.000 0.530 29 H N -1.766 117.289 119.070 -0.024 0.000 2.654 29 H HA 0.310 4.866 4.556 0.000 0.000 0.170 29 H C 0.657 175.973 175.328 -0.020 0.000 1.045 29 H CA 0.635 56.670 56.048 -0.022 0.000 1.178 29 H CB 0.002 29.750 29.762 -0.024 0.000 1.162 29 H HN 0.161 nan 8.280 nan 0.000 0.399 30 K N 0.783 121.258 120.400 0.123 0.000 3.349 30 K HA -0.131 4.189 4.320 -0.000 0.000 0.310 30 K C 0.228 176.855 176.600 0.044 0.000 1.267 30 K CA 0.862 57.181 56.287 0.052 0.000 0.920 30 K CB -1.521 30.994 32.500 0.025 0.000 1.240 30 K HN 0.697 nan 8.250 nan 0.000 0.453 31 G N 1.243 110.077 108.800 0.057 0.000 4.566 31 G HA2 0.396 4.356 3.960 -0.000 0.000 0.307 31 G HA3 0.396 4.356 3.960 -0.000 0.000 0.307 31 G C -0.958 173.938 174.900 -0.007 0.000 1.383 31 G CA -0.178 44.936 45.100 0.022 0.000 0.910 31 G HN 0.096 nan 8.290 nan 0.000 0.538 32 Q N 0.467 120.259 119.800 -0.014 0.000 3.068 32 Q HA 0.257 4.597 4.340 -0.000 0.000 0.209 32 Q C -0.400 175.581 176.000 -0.032 0.000 0.802 32 Q CA -0.390 55.384 55.803 -0.048 0.000 0.848 32 Q CB 0.432 29.105 28.738 -0.107 0.000 1.459 32 Q HN 0.100 nan 8.270 nan 0.000 0.455 33 T N 2.623 117.164 114.554 -0.022 0.000 2.891 33 T HA 0.320 4.670 4.350 -0.000 0.000 0.258 33 T C 0.694 175.391 174.700 -0.005 0.000 0.942 33 T CA 0.546 62.641 62.100 -0.008 0.000 1.200 33 T CB -0.256 68.612 68.868 -0.001 0.000 0.922 33 T HN 0.663 nan 8.240 nan 0.000 0.585 34 G N 3.238 112.035 108.800 -0.006 0.000 2.414 34 G HA2 0.422 4.382 3.960 -0.000 0.000 0.236 34 G HA3 0.422 4.382 3.960 -0.000 0.000 0.236 34 G C -0.026 174.902 174.900 0.047 0.000 1.293 34 G CA -0.393 44.708 45.100 0.001 0.000 0.869 34 G HN 0.693 nan 8.290 nan 0.000 0.556 35 K N 0.199 120.644 120.400 0.075 0.000 2.670 35 K HA 0.649 4.969 4.320 -0.000 0.000 0.289 35 K C 0.331 177.000 176.600 0.115 0.000 1.045 35 K CA -0.216 56.137 56.287 0.110 0.000 0.834 35 K CB -0.094 32.442 32.500 0.060 0.000 1.531 35 K HN 1.213 nan 8.250 nan 0.000 0.376 36 V N -1.494 118.468 119.914 0.080 0.000 0.690 36 V HA -0.340 3.780 4.120 -0.000 0.000 0.092 36 V C 0.298 176.430 176.094 0.062 0.000 0.775 36 V CA 1.088 63.412 62.300 0.040 0.000 3.098 36 V CB -1.887 29.952 31.823 0.027 0.000 0.186 36 V HN 1.127 nan 8.190 nan 0.000 0.077 37 L N -1.896 119.357 121.223 0.050 0.000 0.587 37 L HA -0.187 4.153 4.340 -0.000 0.000 0.356 37 L C 0.629 177.514 176.870 0.025 0.000 0.984 37 L CA 1.078 55.957 54.840 0.066 0.000 1.223 37 L CB -0.855 41.289 42.059 0.142 0.000 0.012 37 L HN 0.761 nan 8.230 nan 0.000 0.092 38 L N 0.437 121.682 121.223 0.036 0.000 2.575 38 L HA 0.370 4.710 4.340 -0.000 0.000 0.228 38 L C 1.247 178.143 176.870 0.042 0.000 1.075 38 L CA 1.553 56.399 54.840 0.010 0.000 0.867 38 L CB -0.540 41.523 42.059 0.006 0.000 1.097 38 L HN 1.021 nan 8.230 nan 0.000 0.485 39 A N 0.607 123.487 122.820 0.099 0.000 3.277 39 A HA -0.202 4.118 4.320 -0.000 0.000 0.654 39 A C -0.321 177.310 177.584 0.078 0.000 0.495 39 A CA 0.320 52.434 52.037 0.128 0.000 0.233 39 A CB -1.300 17.822 19.000 0.202 0.000 3.774 39 A HN 0.229 nan 8.150 nan 0.000 0.535 40 L N 1.003 122.272 121.223 0.078 0.000 2.490 40 L HA 0.381 4.721 4.340 -0.000 0.000 0.256 40 L C -2.233 174.669 176.870 0.054 0.000 1.089 40 L CA -1.696 53.177 54.840 0.054 0.000 0.916 40 L CB 1.642 43.729 42.059 0.046 0.000 1.188 40 L HN 0.653 nan 8.230 nan 0.000 0.476 41 P HA -0.053 nan 4.420 nan 0.000 0.267 41 P C -0.079 177.242 177.300 0.036 0.000 1.200 41 P CA -0.048 63.081 63.100 0.048 0.000 0.772 41 P CB 0.716 32.440 31.700 0.040 0.000 0.855 42 R N 1.952 122.471 120.500 0.032 0.000 2.496 42 R HA -0.223 4.117 4.340 -0.000 0.000 0.326 42 R C -0.861 175.455 176.300 0.025 0.000 1.032 42 R CA 1.003 57.117 56.100 0.024 0.000 0.827 42 R CB -2.151 28.161 30.300 0.020 0.000 2.368 42 R HN 0.819 nan 8.270 nan 0.000 0.490 43 D N 1.324 121.739 120.400 0.025 0.000 6.013 43 D HA -0.214 4.426 4.640 -0.000 0.000 0.242 43 D C -0.799 175.521 176.300 0.032 0.000 1.609 43 D CA 2.083 56.097 54.000 0.023 0.000 1.473 43 D CB 0.215 41.027 40.800 0.020 0.000 0.711 43 D HN 0.761 nan 8.370 nan 0.000 0.388 44 Q N 1.972 121.794 119.800 0.037 0.000 2.340 44 Q HA 0.653 4.993 4.340 -0.000 0.000 0.268 44 Q C -0.949 175.084 176.000 0.055 0.000 1.031 44 Q CA -1.121 54.714 55.803 0.053 0.000 0.804 44 Q CB 1.978 30.761 28.738 0.075 0.000 1.286 44 Q HN 0.165 nan 8.270 nan 0.000 0.448 45 K N 2.030 122.462 120.400 0.053 0.000 2.207 45 K HA 0.737 5.057 4.320 -0.000 0.000 0.255 45 K C -1.380 175.251 176.600 0.052 0.000 0.941 45 K CA -0.901 55.415 56.287 0.049 0.000 0.825 45 K CB 2.247 34.770 32.500 0.038 0.000 1.119 45 K HN 0.564 nan 8.250 nan 0.000 0.430 46 V N 2.349 122.290 119.914 0.045 0.000 2.950 46 V HA 0.260 4.380 4.120 -0.000 0.000 0.295 46 V C -0.952 175.155 176.094 0.022 0.000 1.297 46 V CA -0.537 61.785 62.300 0.037 0.000 0.962 46 V CB 2.026 33.869 31.823 0.033 0.000 1.081 46 V HN 0.554 nan 8.190 nan 0.000 0.432 47 V N 5.993 125.918 119.914 0.018 0.000 3.193 47 V HA 0.390 4.510 4.120 -0.000 0.000 0.237 47 V C 1.024 177.115 176.094 -0.005 0.000 1.447 47 V CA 1.539 63.846 62.300 0.011 0.000 1.227 47 V CB 0.873 32.705 31.823 0.014 0.000 1.040 47 V HN 1.958 nan 8.190 nan 0.000 0.458 48 V N 1.079 120.992 119.914 -0.002 0.000 3.715 48 V HA -0.358 3.762 4.120 -0.000 0.000 0.483 48 V C 1.237 177.308 176.094 -0.038 0.000 1.513 48 V CA 2.065 64.357 62.300 -0.013 0.000 2.204 48 V CB -0.379 31.432 31.823 -0.020 0.000 2.201 48 V HN 0.796 nan 8.190 nan 0.000 0.510 49 E N 0.604 120.769 120.200 -0.057 0.000 2.463 49 E HA 0.161 4.511 4.350 -0.000 0.000 0.191 49 E C 1.465 177.966 176.600 -0.164 0.000 1.083 49 E CA 0.565 56.916 56.400 -0.082 0.000 0.872 49 E CB -0.106 29.553 29.700 -0.068 0.000 0.966 49 E HN 0.898 nan 8.360 nan 0.000 0.491 50 G N 1.563 110.242 108.800 -0.201 0.000 2.806 50 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.214 50 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.214 50 G C 0.744 175.275 174.900 -0.614 0.000 1.331 50 G CA 0.380 45.202 45.100 -0.464 0.000 0.807 50 G HN 0.290 nan 8.290 nan 0.000 0.644 51 V N 1.718 121.570 119.914 -0.104 0.000 2.389 51 V HA 0.281 4.401 4.120 -0.000 0.000 0.264 51 V C -0.177 175.933 176.094 0.027 0.000 1.049 51 V CA -0.596 61.769 62.300 0.107 0.000 0.932 51 V CB 0.154 32.096 31.823 0.199 0.000 1.011 51 V HN 0.412 nan 8.190 nan 0.000 0.475 52 N N 6.094 124.809 118.700 0.026 0.000 2.671 52 N HA 0.171 4.911 4.740 -0.000 0.000 0.274 52 N C 0.082 175.606 175.510 0.023 0.000 1.188 52 N CA -0.528 52.528 53.050 0.010 0.000 1.065 52 N CB 0.668 39.159 38.487 0.007 0.000 1.415 52 N HN 0.616 nan 8.380 nan 0.000 0.511 53 V N 1.767 121.692 119.914 0.020 0.000 3.681 53 V HA 0.136 4.256 4.120 -0.000 0.000 0.298 53 V C 0.734 176.835 176.094 0.012 0.000 1.097 53 V CA 0.147 62.459 62.300 0.018 0.000 1.125 53 V CB 0.441 32.274 31.823 0.016 0.000 1.140 53 V HN 0.437 nan 8.190 nan 0.000 0.476 54 I N 0.327 120.903 120.570 0.011 0.000 2.608 54 I HA 0.256 4.426 4.170 -0.000 0.000 0.280 54 I C -0.812 175.309 176.117 0.007 0.000 1.186 54 I CA 0.064 61.368 61.300 0.008 0.000 1.081 54 I CB 1.825 39.829 38.000 0.008 0.000 1.272 54 I HN 0.664 nan 8.210 nan 0.000 0.460 55 T N 3.890 118.448 114.554 0.006 0.000 3.583 55 T HA 0.199 4.549 4.350 -0.000 0.000 0.266 55 T C -0.258 174.444 174.700 0.005 0.000 1.296 55 T CA -0.787 61.316 62.100 0.006 0.000 1.668 55 T CB 0.126 68.999 68.868 0.007 0.000 0.832 55 T HN 0.190 nan 8.240 nan 0.000 0.649 56 K N 2.698 123.101 120.400 0.004 0.000 2.440 56 K HA 0.047 4.367 4.320 -0.000 0.000 0.275 56 K C 0.404 177.006 176.600 0.003 0.000 1.082 56 K CA 0.378 56.667 56.287 0.003 0.000 1.135 56 K CB 0.140 32.642 32.500 0.003 0.000 0.864 56 K HN 0.588 nan 8.250 nan 0.000 0.479 57 N N 0.566 119.268 118.700 0.003 0.000 2.445 57 N HA 0.119 4.859 4.740 -0.000 0.000 0.264 57 N C 0.989 176.500 175.510 0.003 0.000 1.227 57 N CA -0.704 52.348 53.050 0.003 0.000 0.963 57 N CB 0.922 39.411 38.487 0.003 0.000 1.188 57 N HN 0.284 nan 8.380 nan 0.000 0.491 58 V N -0.067 119.848 119.914 0.002 0.000 4.164 58 V HA 0.149 4.269 4.120 -0.000 0.000 0.262 58 V C 0.265 176.360 176.094 0.002 0.000 0.858 58 V CA 0.302 62.604 62.300 0.002 0.000 0.792 58 V CB -0.223 31.602 31.823 0.002 0.000 1.143 58 V HN 0.924 nan 8.190 nan 0.000 0.368 59 K N -1.801 118.600 120.400 0.002 0.000 3.302 59 K HA 0.382 4.702 4.320 -0.000 0.000 0.186 59 K C -2.887 173.714 176.600 0.001 0.000 1.232 59 K CA -0.961 55.327 56.287 0.001 0.000 0.756 59 K CB 0.171 32.672 32.500 0.001 0.000 1.076 59 K HN 0.456 nan 8.250 nan 0.000 0.544 60 P HA -0.033 nan 4.420 nan 0.000 0.211 60 P C 0.289 177.590 177.300 0.001 0.000 1.119 60 P CA 0.499 63.599 63.100 0.001 0.000 0.815 60 P CB 0.174 31.875 31.700 0.001 0.000 0.550 61 S N -3.526 112.175 115.700 0.001 0.000 2.976 61 S HA 0.199 4.669 4.470 -0.000 0.000 0.252 61 S C 0.798 175.398 174.600 0.001 0.000 0.940 61 S CA -0.434 57.767 58.200 0.001 0.000 1.283 61 S CB -0.387 62.814 63.200 0.001 0.000 1.194 61 S HN 0.150 nan 8.310 nan 0.000 0.662 62 M N 1.373 120.974 119.600 0.001 0.000 2.226 62 M HA -0.022 4.458 4.480 -0.000 0.000 0.261 62 M C 1.733 178.033 176.300 0.001 0.000 1.095 62 M CA 2.255 57.556 55.300 0.001 0.000 1.100 62 M CB -0.003 32.598 32.600 0.001 0.000 1.240 62 M HN 0.273 nan 8.290 nan 0.000 0.444 63 T N -2.537 112.018 114.554 0.001 0.000 3.310 63 T HA 0.042 4.392 4.350 -0.000 0.000 0.266 63 T C 0.824 175.524 174.700 0.001 0.000 0.842 63 T CA 0.470 62.570 62.100 0.001 0.000 0.815 63 T CB -0.771 68.098 68.868 0.001 0.000 1.247 63 T HN 0.479 nan 8.240 nan 0.000 0.697 64 N N 2.257 120.957 118.700 0.001 0.000 2.106 64 N HA 0.093 4.833 4.740 -0.000 0.000 0.188 64 N C -1.811 173.700 175.510 0.001 0.000 1.029 64 N CA 0.991 54.042 53.050 0.001 0.000 0.848 64 N CB -0.649 37.839 38.487 0.002 0.000 1.007 64 N HN 0.336 nan 8.380 nan 0.000 0.423 65 P HA -0.198 nan 4.420 nan 0.000 0.169 65 P C -0.456 176.844 177.300 0.001 0.000 0.878 65 P CA 0.983 64.084 63.100 0.001 0.000 0.999 65 P CB 0.054 31.754 31.700 0.001 0.000 1.234 66 Q N 1.088 120.889 119.800 0.001 0.000 1.741 66 Q HA 0.108 4.448 4.340 -0.000 0.000 0.146 66 Q C 1.057 177.058 176.000 0.001 0.000 0.581 66 Q CA 1.709 57.513 55.803 0.001 0.000 0.892 66 Q CB -0.099 28.640 28.738 0.001 0.000 1.003 66 Q HN 0.427 nan 8.270 nan 0.000 0.237 67 G N -0.380 108.421 108.800 0.002 0.000 1.929 67 G HA2 0.262 4.222 3.960 -0.000 0.000 0.219 67 G HA3 0.262 4.222 3.960 -0.000 0.000 0.219 67 G C 0.746 175.647 174.900 0.002 0.000 2.200 67 G CA 0.972 46.074 45.100 0.002 0.000 1.552 67 G HN 1.452 nan 8.290 nan 0.000 0.498 68 G N -0.987 107.814 108.800 0.002 0.000 2.214 68 G HA2 0.410 4.370 3.960 -0.000 0.000 0.200 68 G HA3 0.410 4.370 3.960 -0.000 0.000 0.200 68 G C 0.091 174.992 174.900 0.002 0.000 1.126 68 G CA 0.875 45.976 45.100 0.002 0.000 1.284 68 G HN 1.838 nan 8.290 nan 0.000 0.493 69 Q N 0.367 120.168 119.800 0.002 0.000 2.334 69 Q HA 0.030 4.370 4.340 -0.000 0.000 0.279 69 Q C -0.415 175.586 176.000 0.001 0.000 1.265 69 Q CA 1.389 57.194 55.803 0.003 0.000 0.685 69 Q CB -1.745 26.995 28.738 0.003 0.000 1.101 69 Q HN 1.402 nan 8.270 nan 0.000 0.390 70 E N -1.256 118.945 120.200 0.001 0.000 2.405 70 E HA 0.312 4.662 4.350 -0.000 0.000 0.283 70 E C -1.362 175.238 176.600 0.000 0.000 1.140 70 E CA -0.904 55.496 56.400 -0.001 0.000 0.904 70 E CB 0.880 30.578 29.700 -0.003 0.000 1.209 70 E HN 0.148 nan 8.360 nan 0.000 0.428 71 Q N -0.011 119.789 119.800 -0.001 0.000 2.397 71 Q HA -0.225 4.115 4.340 -0.000 0.000 0.339 71 Q C -1.004 174.999 176.000 0.005 0.000 1.314 71 Q CA 1.441 57.245 55.803 0.002 0.000 0.927 71 Q CB -0.628 28.111 28.738 0.002 0.000 1.037 71 Q HN 0.633 nan 8.270 nan 0.000 0.305 72 R N 0.887 121.391 120.500 0.007 0.000 2.709 72 R HA 0.302 4.642 4.340 -0.000 0.000 0.270 72 R C -1.481 174.827 176.300 0.013 0.000 1.038 72 R CA -0.584 55.522 56.100 0.010 0.000 0.872 72 R CB 1.203 31.508 30.300 0.009 0.000 1.259 72 R HN 0.336 nan 8.270 nan 0.000 0.473 73 E N 1.579 121.787 120.200 0.014 0.000 2.408 73 E HA 0.333 4.683 4.350 -0.000 0.000 0.259 73 E C -0.199 176.412 176.600 0.019 0.000 1.110 73 E CA 0.025 56.435 56.400 0.017 0.000 0.929 73 E CB 0.760 30.471 29.700 0.017 0.000 0.971 73 E HN 0.409 nan 8.360 nan 0.000 0.438 74 L N 0.208 121.444 121.223 0.022 0.000 3.147 74 L HA 0.688 5.028 4.340 -0.000 0.000 0.188 74 L C -0.960 175.925 176.870 0.026 0.000 1.446 74 L CA 0.648 55.502 54.840 0.023 0.000 1.094 74 L CB -0.030 42.045 42.059 0.027 0.000 1.795 74 L HN 0.630 nan 8.230 nan 0.000 0.559 75 A N -1.547 121.290 122.820 0.029 0.000 4.989 75 A HA 0.604 4.924 4.320 -0.000 0.000 0.238 75 A C -1.637 175.965 177.584 0.031 0.000 0.962 75 A CA 0.027 52.087 52.037 0.037 0.000 0.608 75 A CB -0.207 18.814 19.000 0.036 0.000 1.893 75 A HN 0.849 nan 8.150 nan 0.000 0.923 76 L N 2.064 123.307 121.223 0.034 0.000 3.177 76 L HA -0.155 4.185 4.340 -0.000 0.000 0.640 76 L C 1.023 177.841 176.870 -0.087 0.000 1.018 76 L CA 0.774 55.584 54.840 -0.050 0.000 1.288 76 L CB -2.065 39.947 42.059 -0.078 0.000 1.594 76 L HN 1.117 nan 8.230 nan 0.000 0.796 77 H N 1.670 120.684 119.070 -0.094 0.000 1.867 77 H HA 0.565 5.121 4.556 -0.000 0.000 0.245 77 H C 1.290 176.520 175.328 -0.163 0.000 1.689 77 H CA 0.083 56.059 56.048 -0.120 0.000 1.398 77 H CB -0.435 29.233 29.762 -0.158 0.000 1.767 77 H HN 0.574 nan 8.280 nan 0.000 0.577 78 A N 0.088 122.799 122.820 -0.181 0.000 3.188 78 A HA 0.148 4.468 4.320 -0.000 0.000 0.158 78 A C 0.728 178.080 177.584 -0.387 0.000 1.832 78 A CA 1.377 53.275 52.037 -0.232 0.000 1.046 78 A CB -1.110 17.852 19.000 -0.063 0.000 1.770 78 A HN 1.382 nan 8.150 nan 0.000 0.817 79 S N -1.534 114.027 115.700 -0.231 0.000 3.436 79 S HA -0.147 4.323 4.470 -0.000 0.000 0.393 79 S C 0.174 174.670 174.600 -0.174 0.000 0.914 79 S CA 1.369 59.465 58.200 -0.174 0.000 1.317 79 S CB -1.480 61.580 63.200 -0.234 0.000 0.920 79 S HN 0.843 nan 8.310 nan 0.000 0.564 80 K N -0.109 120.219 120.400 -0.121 0.000 2.813 80 K HA 0.503 4.823 4.320 -0.000 0.000 0.255 80 K C -0.234 176.330 176.600 -0.061 0.000 2.037 80 K CA 0.546 56.776 56.287 -0.097 0.000 1.111 80 K CB 0.437 32.873 32.500 -0.107 0.000 2.355 80 K HN 0.629 nan 8.250 nan 0.000 0.363 81 V N 1.899 121.776 119.914 -0.062 0.000 2.637 81 V HA 0.489 4.609 4.120 -0.000 0.000 0.274 81 V C -1.008 175.057 176.094 -0.048 0.000 1.004 81 V CA -0.737 61.540 62.300 -0.039 0.000 0.894 81 V CB 1.209 33.017 31.823 -0.025 0.000 1.046 81 V HN 0.555 nan 8.190 nan 0.000 0.467 82 A N 4.128 126.925 122.820 -0.039 0.000 2.284 82 A HA 1.013 5.333 4.320 -0.000 0.000 0.317 82 A C 0.058 177.654 177.584 0.019 0.000 1.120 82 A CA -0.615 51.401 52.037 -0.035 0.000 0.900 82 A CB 0.761 19.729 19.000 -0.053 0.000 1.319 82 A HN 0.715 nan 8.150 nan 0.000 0.494 83 L N -1.916 119.343 121.223 0.061 0.000 7.103 83 L HA -0.226 4.114 4.340 -0.000 0.000 0.158 83 L C 0.576 177.480 176.870 0.057 0.000 1.238 83 L CA 1.514 56.403 54.840 0.082 0.000 1.517 83 L CB -2.329 39.777 42.059 0.078 0.000 2.647 83 L HN 1.701 nan 8.230 nan 0.000 1.080 84 V N -0.487 119.458 119.914 0.051 0.000 3.708 84 V HA -0.211 3.909 4.120 -0.000 0.000 0.505 84 V C 1.224 177.340 176.094 0.037 0.000 0.682 84 V CA 1.111 63.433 62.300 0.037 0.000 2.034 84 V CB -0.834 31.005 31.823 0.026 0.000 2.447 84 V HN 1.009 nan 8.190 nan 0.000 0.509 85 D N 5.034 125.454 120.400 0.035 0.000 2.097 85 D HA -0.029 4.611 4.640 -0.000 0.000 0.195 85 D C 0.244 176.558 176.300 0.024 0.000 0.989 85 D CA 2.198 56.216 54.000 0.031 0.000 0.827 85 D CB -0.466 40.350 40.800 0.027 0.000 0.966 85 D HN 0.610 nan 8.370 nan 0.000 0.456 86 P HA -0.040 nan 4.420 nan 0.000 0.202 86 P C 0.734 178.043 177.300 0.015 0.000 1.149 86 P CA 1.840 64.949 63.100 0.015 0.000 0.931 86 P CB 0.204 31.912 31.700 0.014 0.000 0.762 87 E N -4.356 115.852 120.200 0.014 0.000 2.094 87 E HA 0.025 4.375 4.350 -0.000 0.000 0.254 87 E C -0.231 176.375 176.600 0.010 0.000 1.086 87 E CA 0.671 57.078 56.400 0.012 0.000 1.741 87 E CB -0.199 29.506 29.700 0.009 0.000 3.572 87 E HN 0.291 nan 8.360 nan 0.000 0.995 88 T N -1.784 112.776 114.554 0.010 0.000 2.831 88 T HA 0.697 5.047 4.350 -0.000 0.000 0.287 88 T C 0.625 175.330 174.700 0.009 0.000 1.070 88 T CA -0.373 61.732 62.100 0.008 0.000 1.010 88 T CB 1.375 70.246 68.868 0.006 0.000 1.264 88 T HN 0.828 nan 8.240 nan 0.000 0.532 89 G N 0.901 109.706 108.800 0.008 0.000 2.999 89 G HA2 0.201 4.161 3.960 -0.000 0.000 0.686 89 G HA3 0.201 4.161 3.960 -0.000 0.000 0.686 89 G C -0.632 174.274 174.900 0.010 0.000 1.551 89 G CA -0.194 44.910 45.100 0.008 0.000 1.126 89 G HN 1.411 nan 8.290 nan 0.000 0.603 90 K N -1.425 118.980 120.400 0.008 0.000 7.076 90 K HA 0.092 4.412 4.320 -0.000 0.000 0.747 90 K C 0.849 177.455 176.600 0.010 0.000 2.505 90 K CA 1.139 57.431 56.287 0.008 0.000 1.814 90 K CB -1.605 30.900 32.500 0.008 0.000 2.142 90 K HN 2.251 nan 8.250 nan 0.000 0.274 91 A N 2.413 125.237 122.820 0.007 0.000 2.311 91 A HA 0.556 4.876 4.320 -0.000 0.000 0.269 91 A C 1.438 179.027 177.584 0.008 0.000 1.514 91 A CA 1.609 53.651 52.037 0.008 0.000 0.827 91 A CB -0.075 18.925 19.000 0.000 0.000 1.358 91 A HN 1.204 nan 8.150 nan 0.000 0.549 92 T N -4.500 110.054 114.554 -0.000 0.000 3.265 92 T HA 0.165 4.515 4.350 -0.000 0.000 0.263 92 T C 0.711 175.380 174.700 -0.051 0.000 0.862 92 T CA 0.071 62.167 62.100 -0.007 0.000 0.900 92 T CB -0.308 68.575 68.868 0.024 0.000 1.260 92 T HN 0.504 nan 8.240 nan 0.000 0.547 93 R N 2.068 122.520 120.500 -0.079 0.000 2.842 93 R HA 0.379 4.719 4.340 -0.000 0.000 0.260 93 R C -1.145 175.104 176.300 -0.085 0.000 1.495 93 R CA 0.230 56.252 56.100 -0.128 0.000 1.024 93 R CB -0.797 29.428 30.300 -0.124 0.000 1.147 93 R HN 0.302 nan 8.270 nan 0.000 0.553 94 V N 3.637 123.504 119.914 -0.078 0.000 2.925 94 V HA 0.535 4.655 4.120 -0.000 0.000 0.311 94 V C -0.860 175.204 176.094 -0.049 0.000 1.104 94 V CA -1.117 61.154 62.300 -0.048 0.000 0.954 94 V CB 2.482 34.287 31.823 -0.029 0.000 1.022 94 V HN 0.678 nan 8.190 nan 0.000 0.427 95 R N 1.609 122.088 120.500 -0.034 0.000 2.548 95 R HA 0.586 4.926 4.340 -0.000 0.000 0.280 95 R C -1.040 175.253 176.300 -0.012 0.000 1.061 95 R CA -0.925 55.160 56.100 -0.024 0.000 0.915 95 R CB 1.784 32.067 30.300 -0.027 0.000 1.210 95 R HN 0.510 nan 8.270 nan 0.000 0.442 96 K N 1.991 122.388 120.400 -0.005 0.000 2.518 96 K HA -0.094 4.226 4.320 -0.000 0.000 0.276 96 K C 0.042 176.641 176.600 -0.002 0.000 0.974 96 K CA 0.377 56.663 56.287 -0.002 0.000 0.986 96 K CB 0.593 33.094 32.500 0.002 0.000 0.901 96 K HN 0.685 nan 8.250 nan 0.000 0.497 97 Q N 2.910 122.709 119.800 -0.002 0.000 3.254 97 Q HA 0.129 4.469 4.340 -0.000 0.000 0.315 97 Q C 0.013 176.013 176.000 0.000 0.000 1.405 97 Q CA 0.340 56.142 55.803 -0.001 0.000 0.966 97 Q CB -0.337 28.400 28.738 -0.002 0.000 1.706 97 Q HN 0.511 nan 8.270 nan 0.000 0.525 98 I N -0.211 120.360 120.570 0.002 0.000 4.026 98 I HA 0.081 4.251 4.170 -0.000 0.000 0.324 98 I C -0.076 176.043 176.117 0.004 0.000 1.474 98 I CA -0.610 60.692 61.300 0.003 0.000 1.107 98 I CB 0.482 38.484 38.000 0.004 0.000 1.345 98 I HN 0.224 nan 8.210 nan 0.000 0.531 99 V N 0.305 120.221 119.914 0.003 0.000 0.691 99 V HA -0.411 3.709 4.120 -0.000 0.000 0.092 99 V C 0.368 176.466 176.094 0.008 0.000 0.772 99 V CA 1.189 63.491 62.300 0.005 0.000 3.098 99 V CB -1.391 30.434 31.823 0.004 0.000 0.184 99 V HN 0.673 nan 8.190 nan 0.000 0.072 100 D N 0.445 120.850 120.400 0.009 0.000 2.737 100 D HA -0.112 4.528 4.640 -0.000 0.000 0.238 100 D C 0.918 177.229 176.300 0.018 0.000 1.157 100 D CA 1.557 55.564 54.000 0.011 0.000 0.694 100 D CB -1.371 39.435 40.800 0.010 0.000 1.021 100 D HN 1.336 nan 8.370 nan 0.000 0.420 101 G N 1.012 109.823 108.800 0.019 0.000 2.470 101 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.220 101 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.220 101 G C 1.494 176.419 174.900 0.042 0.000 1.121 101 G CA 1.029 46.147 45.100 0.029 0.000 0.766 101 G HN 0.588 nan 8.290 nan 0.000 0.553 102 K N 0.765 121.181 120.400 0.028 0.000 2.286 102 K HA -0.157 4.163 4.320 -0.000 0.000 0.203 102 K C 0.666 177.282 176.600 0.027 0.000 1.045 102 K CA 1.537 57.838 56.287 0.022 0.000 0.935 102 K CB -0.245 32.260 32.500 0.009 0.000 0.737 102 K HN 0.494 nan 8.250 nan 0.000 0.460 103 K N 0.251 120.675 120.400 0.041 0.000 3.230 103 K HA 0.118 4.438 4.320 -0.000 0.000 0.193 103 K C -0.471 176.165 176.600 0.061 0.000 1.300 103 K CA -0.389 55.929 56.287 0.052 0.000 0.750 103 K CB -0.139 32.367 32.500 0.011 0.000 1.138 103 K HN 0.016 nan 8.250 nan 0.000 0.524 104 V N -0.664 119.295 119.914 0.075 0.000 2.872 104 V HA 0.220 4.340 4.120 -0.000 0.000 0.307 104 V C 0.923 177.052 176.094 0.058 0.000 1.072 104 V CA -0.261 62.067 62.300 0.047 0.000 1.148 104 V CB 0.836 32.675 31.823 0.026 0.000 0.954 104 V HN 0.625 nan 8.190 nan 0.000 0.490 105 R N 1.880 122.401 120.500 0.036 0.000 2.257 105 R HA 0.323 4.663 4.340 -0.000 0.000 0.195 105 R C -0.129 176.189 176.300 0.030 0.000 0.921 105 R CA 0.006 56.131 56.100 0.042 0.000 1.069 105 R CB 0.786 31.105 30.300 0.030 0.000 1.115 105 R HN 0.644 nan 8.270 nan 0.000 0.571 106 V N 2.300 122.222 119.914 0.014 0.000 2.432 106 V HA 0.306 4.426 4.120 -0.000 0.000 0.271 106 V C 0.697 176.790 176.094 -0.002 0.000 1.046 106 V CA -0.516 61.789 62.300 0.008 0.000 0.945 106 V CB 0.903 32.730 31.823 0.006 0.000 0.992 106 V HN 0.249 nan 8.190 nan 0.000 0.471 107 A N 5.645 128.467 122.820 0.003 0.000 2.372 107 A HA 0.667 4.987 4.320 -0.000 0.000 0.271 107 A C 0.879 178.461 177.584 -0.004 0.000 1.470 107 A CA 0.279 52.314 52.037 -0.003 0.000 0.827 107 A CB 0.059 19.066 19.000 0.011 0.000 1.405 107 A HN 1.171 nan 8.150 nan 0.000 0.536 108 V N -2.492 117.420 119.914 -0.003 0.000 3.930 108 V HA 0.368 4.488 4.120 -0.000 0.000 0.279 108 V C 1.854 177.949 176.094 0.001 0.000 1.009 108 V CA 0.545 62.843 62.300 -0.002 0.000 1.018 108 V CB -1.227 30.596 31.823 -0.000 0.000 1.220 108 V HN 1.444 nan 8.190 nan 0.000 0.448 109 A N -0.315 122.506 122.820 0.001 0.000 1.834 109 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 109 A C 2.204 179.791 177.584 0.005 0.000 1.203 109 A CA 2.555 54.593 52.037 0.002 0.000 0.621 109 A CB -1.297 17.704 19.000 0.002 0.000 0.841 109 A HN 1.262 nan 8.150 nan 0.000 0.446 110 S N 0.073 115.777 115.700 0.006 0.000 2.767 110 S HA 0.403 4.873 4.470 -0.000 0.000 0.253 110 S C 0.651 175.258 174.600 0.012 0.000 1.082 110 S CA 0.211 58.416 58.200 0.008 0.000 1.148 110 S CB -1.334 61.871 63.200 0.008 0.000 0.808 110 S HN 0.778 nan 8.310 nan 0.000 0.466 111 G N 0.836 109.643 108.800 0.011 0.000 2.511 111 G HA2 0.486 4.446 3.960 -0.000 0.000 0.316 111 G HA3 0.486 4.446 3.960 -0.000 0.000 0.316 111 G C -0.870 174.041 174.900 0.018 0.000 1.210 111 G CA -0.722 44.387 45.100 0.016 0.000 0.969 111 G HN 0.461 nan 8.290 nan 0.000 0.492 112 K N -1.478 118.937 120.400 0.026 0.000 2.281 112 K HA 0.488 4.808 4.320 -0.000 0.000 0.242 112 K C -0.158 176.459 176.600 0.029 0.000 0.971 112 K CA -0.594 55.709 56.287 0.027 0.000 0.834 112 K CB 2.007 34.526 32.500 0.033 0.000 1.181 112 K HN 0.343 nan 8.250 nan 0.000 0.435 113 T N 2.780 117.349 114.554 0.024 0.000 3.264 113 T HA 0.318 4.668 4.350 -0.000 0.000 0.257 113 T C -0.590 174.126 174.700 0.028 0.000 0.976 113 T CA -0.297 61.817 62.100 0.024 0.000 0.908 113 T CB -0.767 68.111 68.868 0.016 0.000 1.082 113 T HN 0.468 nan 8.240 nan 0.000 0.567 114 I N 0.000 120.591 120.570 0.035 0.000 2.984 114 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 114 I CA 0.000 61.319 61.300 0.032 0.000 1.566 114 I CB 0.000 38.010 38.000 0.017 0.000 1.214 114 I HN 0.000 nan 8.210 nan 0.000 0.494