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 3ccq_1_S DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.617 174.600 0.028 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 1 S CB 0.000 63.115 63.200 -0.141 0.000 0.593 2 W N 3.030 124.333 121.300 0.004 0.000 2.238 2 W HA 0.510 5.170 4.660 0.000 0.000 0.321 2 W C -0.797 175.724 176.519 0.004 0.000 1.293 2 W CA -0.316 57.033 57.345 0.006 0.000 1.204 2 W CB -0.168 29.297 29.460 0.007 0.000 1.167 2 W HN 0.524 nan 8.180 nan 0.000 0.553 3 D N 2.032 122.563 120.400 0.217 0.000 2.283 3 D HA 0.143 4.783 4.640 0.000 0.000 0.248 3 D C 1.189 177.649 176.300 0.266 0.000 1.072 3 D CA -0.481 53.580 54.000 0.102 0.000 0.929 3 D CB 2.724 43.573 40.800 0.081 0.000 1.182 3 D HN 0.122 nan 8.370 nan 0.000 0.433 4 V N 1.359 121.360 119.914 0.145 0.000 2.231 4 V HA -0.097 4.023 4.120 0.000 0.000 0.240 4 V C 1.294 177.473 176.094 0.142 0.000 1.039 4 V CA 0.884 63.316 62.300 0.220 0.000 0.998 4 V CB -0.201 31.677 31.823 0.093 0.000 0.639 4 V HN 0.483 nan 8.190 nan 0.000 0.451 5 I N 0.855 121.456 120.570 0.053 0.000 2.452 5 I HA 0.077 4.247 4.170 0.000 0.000 0.287 5 I C 1.173 177.357 176.117 0.113 0.000 1.079 5 I CA 0.280 61.597 61.300 0.028 0.000 1.387 5 I CB 0.747 38.706 38.000 -0.068 0.000 1.404 5 I HN 0.210 nan 8.210 nan 0.000 0.522 6 K N 4.715 125.203 120.400 0.145 0.000 2.054 6 K HA 0.087 4.407 4.320 0.000 0.000 0.207 6 K C -0.100 176.689 176.600 0.316 0.000 1.031 6 K CA 0.823 57.242 56.287 0.220 0.000 0.952 6 K CB 0.190 32.848 32.500 0.264 0.000 0.775 6 K HN 0.801 nan 8.250 nan 0.000 0.447 7 H N -2.582 116.608 119.070 0.201 0.000 3.003 7 H HA 0.355 4.911 4.556 0.000 0.000 0.327 7 H C -3.169 172.329 175.328 0.284 0.000 1.353 7 H CA -2.230 53.949 56.048 0.220 0.000 1.142 7 H CB 1.213 31.056 29.762 0.136 0.000 1.864 7 H HN -0.212 nan 8.280 nan 0.000 0.529 8 P HA 0.057 nan 4.420 nan 0.000 0.271 8 P C -0.766 176.515 177.300 -0.032 0.000 1.218 8 P CA -0.097 62.998 63.100 -0.008 0.000 0.780 8 P CB 0.389 32.076 31.700 -0.022 0.000 0.901 9 H N 2.633 121.566 119.070 -0.229 0.000 2.724 9 H HA 0.283 4.839 4.556 0.000 0.000 0.278 9 H C -1.009 174.247 175.328 -0.120 0.000 1.159 9 H CA -0.496 55.468 56.048 -0.140 0.000 1.254 9 H CB 0.426 30.098 29.762 -0.150 0.000 1.412 9 H HN 0.088 nan 8.280 nan 0.000 0.488 10 V N 6.931 126.704 119.914 -0.235 0.000 2.304 10 V HA 0.340 4.460 4.120 0.000 0.000 0.269 10 V C -0.334 175.621 176.094 -0.231 0.000 1.036 10 V CA 0.088 62.276 62.300 -0.187 0.000 0.840 10 V CB 0.709 32.467 31.823 -0.109 0.000 1.036 10 V HN 0.911 nan 8.190 nan 0.000 0.466 11 T N 1.271 115.709 114.554 -0.192 0.000 2.838 11 T HA 0.497 4.847 4.350 0.000 0.000 0.292 11 T C 0.688 175.343 174.700 -0.076 0.000 1.113 11 T CA -0.398 61.618 62.100 -0.138 0.000 1.008 11 T CB 1.771 70.565 68.868 -0.124 0.000 1.259 11 T HN 0.454 nan 8.240 nan 0.000 0.520 12 E N 0.152 120.321 120.200 -0.051 0.000 2.077 12 E HA -0.129 4.221 4.350 0.000 0.000 0.193 12 E C 1.921 178.495 176.600 -0.042 0.000 0.989 12 E CA 0.992 57.365 56.400 -0.045 0.000 0.800 12 E CB -0.043 29.642 29.700 -0.026 0.000 0.746 12 E HN 0.640 nan 8.360 nan 0.000 0.452 13 K N 0.572 120.964 120.400 -0.014 0.000 2.211 13 K HA -0.075 4.245 4.320 0.000 0.000 0.203 13 K C 2.015 178.603 176.600 -0.020 0.000 1.050 13 K CA 0.908 57.192 56.287 -0.004 0.000 0.945 13 K CB 0.013 32.527 32.500 0.023 0.000 0.732 13 K HN 0.076 nan 8.250 nan 0.000 0.451 14 A N 0.904 123.718 122.820 -0.011 0.000 1.929 14 A HA -0.107 4.213 4.320 0.000 0.000 0.216 14 A C 2.038 179.564 177.584 -0.097 0.000 1.176 14 A CA 1.036 53.057 52.037 -0.027 0.000 0.628 14 A CB -0.263 18.743 19.000 0.010 0.000 0.816 14 A HN 0.222 nan 8.150 nan 0.000 0.444 15 M N 0.236 119.767 119.600 -0.115 0.000 2.132 15 M HA -0.095 4.385 4.480 0.000 0.000 0.263 15 M C 1.705 177.856 176.300 -0.249 0.000 1.065 15 M CA 1.160 56.362 55.300 -0.163 0.000 1.122 15 M CB -1.736 30.776 32.600 -0.146 0.000 1.365 15 M HN 0.371 nan 8.290 nan 0.000 0.411 16 N N 1.359 119.912 118.700 -0.245 0.000 2.036 16 N HA -0.180 4.560 4.740 0.000 0.000 0.195 16 N C 1.278 176.604 175.510 -0.306 0.000 1.037 16 N CA 1.638 54.466 53.050 -0.370 0.000 0.855 16 N CB -0.608 37.804 38.487 -0.125 0.000 1.033 16 N HN 0.308 nan 8.380 nan 0.000 0.423 17 D N 0.374 120.691 120.400 -0.139 0.000 2.149 17 D HA -0.139 4.501 4.640 0.000 0.000 0.198 17 D C 1.940 178.177 176.300 -0.105 0.000 0.990 17 D CA 0.605 54.558 54.000 -0.077 0.000 0.839 17 D CB -0.222 40.545 40.800 -0.054 0.000 0.948 17 D HN 0.306 nan 8.370 nan 0.000 0.460 18 M N 0.296 119.804 119.600 -0.154 0.000 2.132 18 M HA -0.157 4.323 4.480 0.000 0.000 0.263 18 M C 0.951 177.160 176.300 -0.152 0.000 1.065 18 M CA 1.534 56.749 55.300 -0.142 0.000 1.122 18 M CB 0.183 32.692 32.600 -0.152 0.000 1.365 18 M HN -0.162 nan 8.290 nan 0.000 0.411 19 D N 0.136 120.365 120.400 -0.285 0.000 2.084 19 D HA -0.098 4.542 4.640 0.000 0.000 0.199 19 D C 1.798 178.049 176.300 -0.082 0.000 0.981 19 D CA 1.712 55.531 54.000 -0.302 0.000 0.841 19 D CB -0.644 39.745 40.800 -0.686 0.000 0.997 19 D HN 0.489 nan 8.370 nan 0.000 0.454 20 F N 0.311 120.254 119.950 -0.011 0.000 2.512 20 F HA 0.097 4.624 4.527 0.000 0.000 0.296 20 F C 2.067 177.862 175.800 -0.008 0.000 1.110 20 F CA 0.284 58.279 58.000 -0.008 0.000 1.446 20 F CB 0.154 39.150 39.000 -0.007 0.000 1.092 20 F HN -0.140 nan 8.300 nan 0.000 0.554 21 Q N -0.388 119.484 119.800 0.121 0.000 2.164 21 Q HA 0.079 4.419 4.340 0.000 0.000 0.226 21 Q C -0.298 175.721 176.000 0.031 0.000 0.813 21 Q CA -0.202 55.645 55.803 0.073 0.000 0.978 21 Q CB 0.543 29.318 28.738 0.062 0.000 1.149 21 Q HN 0.166 nan 8.270 nan 0.000 0.489 22 N N 1.892 120.599 118.700 0.012 0.000 2.738 22 N HA -0.166 4.574 4.740 0.000 0.000 0.249 22 N C -1.559 173.943 175.510 -0.014 0.000 1.047 22 N CA 0.884 53.932 53.050 -0.003 0.000 0.707 22 N CB -0.571 37.924 38.487 0.012 0.000 0.937 22 N HN 0.172 nan 8.380 nan 0.000 0.545 23 K N 0.281 120.660 120.400 -0.035 0.000 2.316 23 K HA 0.598 4.918 4.320 0.000 0.000 0.251 23 K C -0.446 176.098 176.600 -0.093 0.000 0.934 23 K CA -0.709 55.552 56.287 -0.043 0.000 0.802 23 K CB 1.575 34.055 32.500 -0.032 0.000 1.171 23 K HN 0.066 nan 8.250 nan 0.000 0.426 24 L N 2.613 123.770 121.223 -0.111 0.000 2.346 24 L HA 0.407 4.747 4.340 0.000 0.000 0.276 24 L C -0.501 176.175 176.870 -0.324 0.000 1.006 24 L CA -0.831 53.846 54.840 -0.272 0.000 0.817 24 L CB 1.955 43.821 42.059 -0.322 0.000 1.272 24 L HN 0.468 nan 8.230 nan 0.000 0.421 25 Q N 2.464 122.002 119.800 -0.437 0.000 2.274 25 Q HA 0.652 4.992 4.340 0.000 0.000 0.260 25 Q C -1.542 174.153 176.000 -0.509 0.000 0.974 25 Q CA -0.454 55.169 55.803 -0.299 0.000 0.876 25 Q CB 2.494 31.156 28.738 -0.126 0.000 1.297 25 Q HN 0.345 nan 8.270 nan 0.000 0.446 26 F N -0.025 119.881 119.950 -0.072 0.000 2.603 26 F HA 0.632 5.159 4.527 0.000 0.000 0.317 26 F C -0.349 175.368 175.800 -0.138 0.000 1.066 26 F CA -1.180 56.767 58.000 -0.088 0.000 0.941 26 F CB 1.615 40.572 39.000 -0.071 0.000 1.291 26 F HN 0.505 nan 8.300 nan 0.000 0.472 27 A N 2.127 124.939 122.820 -0.013 0.000 2.294 27 A HA 0.686 5.006 4.320 0.000 0.000 0.316 27 A C -0.598 176.982 177.584 -0.007 0.000 1.359 27 A CA -0.523 51.444 52.037 -0.117 0.000 0.956 27 A CB -0.065 18.681 19.000 -0.424 0.000 1.155 27 A HN 0.762 nan 8.150 nan 0.000 0.544 28 V N 0.186 120.113 119.914 0.023 0.000 3.093 28 V HA 0.529 4.649 4.120 0.000 0.000 0.320 28 V C 0.106 176.219 176.094 0.031 0.000 1.093 28 V CA -1.123 61.204 62.300 0.045 0.000 1.016 28 V CB 1.500 33.347 31.823 0.040 0.000 1.096 28 V HN 0.736 nan 8.190 nan 0.000 0.452 29 D N 1.948 122.382 120.400 0.057 0.000 2.425 29 D HA -0.004 4.636 4.640 0.000 0.000 0.247 29 D C 0.837 177.048 176.300 -0.147 0.000 1.147 29 D CA 0.365 54.337 54.000 -0.046 0.000 0.879 29 D CB 1.259 42.052 40.800 -0.011 0.000 1.179 29 D HN 0.889 nan 8.370 nan 0.000 0.456 30 D N 3.316 123.605 120.400 -0.186 0.000 2.403 30 D HA -0.159 4.481 4.640 0.000 0.000 0.227 30 D C 0.840 177.003 176.300 -0.228 0.000 0.995 30 D CA 0.361 54.260 54.000 -0.168 0.000 0.928 30 D CB 0.091 40.813 40.800 -0.129 0.000 0.887 30 D HN 0.411 nan 8.370 nan 0.000 0.529 31 R N 0.096 120.340 120.500 -0.426 0.000 2.334 31 R HA 0.295 4.635 4.340 0.000 0.000 0.212 31 R C 0.741 176.963 176.300 -0.129 0.000 0.897 31 R CA -0.073 55.775 56.100 -0.421 0.000 1.056 31 R CB 0.701 30.480 30.300 -0.869 0.000 1.046 31 R HN 0.051 nan 8.270 nan 0.000 0.513 32 A N 1.852 124.657 122.820 -0.026 0.000 2.366 32 A HA 0.341 4.661 4.320 0.000 0.000 0.272 32 A C 0.508 178.151 177.584 0.098 0.000 1.135 32 A CA -0.426 51.739 52.037 0.213 0.000 0.804 32 A CB 0.524 19.687 19.000 0.271 0.000 1.064 32 A HN 0.275 nan 8.150 nan 0.000 0.499 33 S N 2.394 118.156 115.700 0.103 0.000 2.681 33 S HA 0.302 4.772 4.470 0.000 0.000 0.270 33 S C 0.880 175.505 174.600 0.041 0.000 1.209 33 S CA -0.353 57.881 58.200 0.056 0.000 0.988 33 S CB 0.761 63.992 63.200 0.052 0.000 1.006 33 S HN 0.652 nan 8.310 nan 0.000 0.558 34 K N 0.488 120.904 120.400 0.025 0.000 2.057 34 K HA -0.063 4.257 4.320 0.000 0.000 0.207 34 K C 2.262 178.872 176.600 0.016 0.000 1.049 34 K CA 1.386 57.684 56.287 0.018 0.000 0.931 34 K CB -0.990 31.517 32.500 0.013 0.000 0.714 34 K HN 0.802 nan 8.250 nan 0.000 0.440 35 G N 1.576 110.386 108.800 0.018 0.000 2.422 35 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 35 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 35 G C 1.189 176.096 174.900 0.011 0.000 1.146 35 G CA 0.646 45.754 45.100 0.013 0.000 0.769 35 G HN 0.340 nan 8.290 nan 0.000 0.547 36 E N -0.041 120.174 120.200 0.024 0.000 2.152 36 E HA -0.042 4.308 4.350 0.000 0.000 0.192 36 E C 2.675 179.280 176.600 0.009 0.000 0.983 36 E CA 0.656 57.070 56.400 0.022 0.000 0.818 36 E CB -0.018 29.721 29.700 0.064 0.000 0.758 36 E HN 0.332 nan 8.360 nan 0.000 0.467 37 V N 1.456 121.375 119.914 0.010 0.000 2.358 37 V HA -0.229 3.891 4.120 0.000 0.000 0.246 37 V C 2.341 178.403 176.094 -0.053 0.000 1.047 37 V CA 1.699 63.984 62.300 -0.026 0.000 1.035 37 V CB -0.653 31.161 31.823 -0.015 0.000 0.658 37 V HN 0.287 nan 8.190 nan 0.000 0.452 38 A N 0.299 123.104 122.820 -0.024 0.000 1.865 38 A HA -0.264 4.056 4.320 0.000 0.000 0.217 38 A C 2.011 179.582 177.584 -0.022 0.000 1.191 38 A CA 2.147 54.173 52.037 -0.020 0.000 0.623 38 A CB -0.740 18.258 19.000 -0.004 0.000 0.826 38 A HN 0.526 nan 8.150 nan 0.000 0.444 39 D N 0.155 120.544 120.400 -0.018 0.000 2.092 39 D HA -0.125 4.515 4.640 0.000 0.000 0.193 39 D C 2.266 178.552 176.300 -0.023 0.000 0.994 39 D CA 1.809 55.798 54.000 -0.017 0.000 0.828 39 D CB -0.715 40.073 40.800 -0.020 0.000 0.963 39 D HN 0.422 nan 8.370 nan 0.000 0.450 40 A N 0.690 123.487 122.820 -0.039 0.000 1.917 40 A HA -0.189 4.131 4.320 0.000 0.000 0.219 40 A C 2.567 180.131 177.584 -0.032 0.000 1.182 40 A CA 1.688 53.697 52.037 -0.047 0.000 0.633 40 A CB -0.807 18.155 19.000 -0.064 0.000 0.819 40 A HN 0.180 nan 8.150 nan 0.000 0.448 41 V N -0.142 119.730 119.914 -0.069 0.000 2.358 41 V HA -0.236 3.884 4.120 0.000 0.000 0.246 41 V C 2.373 178.530 176.094 0.104 0.000 1.047 41 V CA 2.154 64.429 62.300 -0.042 0.000 1.035 41 V CB -0.821 30.898 31.823 -0.175 0.000 0.658 41 V HN 0.638 nan 8.190 nan 0.000 0.452 42 E N 0.107 120.336 120.200 0.047 0.000 2.072 42 E HA -0.235 4.115 4.350 0.000 0.000 0.191 42 E C 2.201 178.837 176.600 0.059 0.000 0.985 42 E CA 1.415 57.850 56.400 0.059 0.000 0.801 42 E CB -0.128 29.588 29.700 0.028 0.000 0.750 42 E HN 0.676 nan 8.360 nan 0.000 0.452 43 E N 0.310 120.528 120.200 0.030 0.000 2.208 43 E HA -0.140 4.210 4.350 0.000 0.000 0.193 43 E C 2.121 178.715 176.600 -0.010 0.000 0.988 43 E CA 0.570 56.973 56.400 0.005 0.000 0.828 43 E CB 0.176 29.867 29.700 -0.016 0.000 0.763 43 E HN 0.100 nan 8.360 nan 0.000 0.478 44 Q N -0.890 118.917 119.800 0.012 0.000 2.204 44 Q HA -0.020 4.320 4.340 0.000 0.000 0.198 44 Q C 0.971 176.813 176.000 -0.264 0.000 0.946 44 Q CA 1.095 56.823 55.803 -0.124 0.000 0.859 44 Q CB 0.376 29.034 28.738 -0.133 0.000 0.946 44 Q HN 0.421 nan 8.270 nan 0.000 0.474 45 Y N -0.263 120.040 120.300 0.005 0.000 2.444 45 Y HA 0.152 4.702 4.550 0.000 0.000 0.249 45 Y C -0.130 175.784 175.900 0.023 0.000 1.134 45 Y CA -0.436 57.683 58.100 0.031 0.000 1.261 45 Y CB 0.638 39.139 38.460 0.068 0.000 1.143 45 Y HN 0.035 nan 8.280 nan 0.000 0.523 46 D N 0.912 121.393 120.400 0.135 0.000 2.956 46 D HA -0.120 4.520 4.640 0.000 0.000 0.240 46 D C -0.721 175.632 176.300 0.088 0.000 1.141 46 D CA 0.888 54.936 54.000 0.081 0.000 0.820 46 D CB -0.868 39.960 40.800 0.047 0.000 0.988 46 D HN 0.205 nan 8.370 nan 0.000 0.417 47 V N -1.857 118.111 119.914 0.090 0.000 3.105 47 V HA 0.871 4.991 4.120 0.000 0.000 0.311 47 V C 0.247 176.370 176.094 0.048 0.000 1.287 47 V CA -0.483 61.859 62.300 0.070 0.000 1.066 47 V CB 2.298 34.169 31.823 0.079 0.000 1.105 47 V HN 0.124 nan 8.190 nan 0.000 0.462 48 T N 1.247 115.823 114.554 0.037 0.000 2.842 48 T HA 0.540 4.890 4.350 0.000 0.000 0.308 48 T C -0.440 174.275 174.700 0.024 0.000 1.041 48 T CA -0.191 61.925 62.100 0.027 0.000 0.964 48 T CB 0.918 69.799 68.868 0.022 0.000 0.972 48 T HN 0.681 nan 8.240 nan 0.000 0.460 49 V N 4.644 124.572 119.914 0.022 0.000 2.470 49 V HA 0.111 4.231 4.120 0.000 0.000 0.276 49 V C 1.290 177.394 176.094 0.016 0.000 1.040 49 V CA 0.010 62.321 62.300 0.019 0.000 1.008 49 V CB 0.822 32.654 31.823 0.014 0.000 0.990 49 V HN 0.810 nan 8.190 nan 0.000 0.477 50 E N 2.970 123.180 120.200 0.016 0.000 2.057 50 E HA 0.047 4.397 4.350 0.000 0.000 0.190 50 E C 0.676 177.284 176.600 0.013 0.000 0.969 50 E CA 0.650 57.058 56.400 0.014 0.000 0.812 50 E CB 0.432 30.141 29.700 0.014 0.000 0.777 50 E HN 0.776 nan 8.360 nan 0.000 0.455 51 Q N -0.174 119.635 119.800 0.014 0.000 2.418 51 Q HA 0.448 4.788 4.340 0.000 0.000 0.282 51 Q C -1.791 174.219 176.000 0.016 0.000 1.044 51 Q CA -0.499 55.312 55.803 0.013 0.000 0.813 51 Q CB 2.507 31.252 28.738 0.011 0.000 1.428 51 Q HN -0.128 nan 8.270 nan 0.000 0.402 52 V N 2.731 122.653 119.914 0.015 0.000 2.656 52 V HA 0.576 4.696 4.120 0.000 0.000 0.307 52 V C -0.786 175.315 176.094 0.012 0.000 1.051 52 V CA -0.825 61.486 62.300 0.018 0.000 0.893 52 V CB 2.120 33.953 31.823 0.017 0.000 0.999 52 V HN 0.764 nan 8.190 nan 0.000 0.426 53 N N 1.902 120.608 118.700 0.010 0.000 2.352 53 N HA 0.622 5.362 4.740 0.000 0.000 0.291 53 N C -0.694 174.814 175.510 -0.004 0.000 1.040 53 N CA -0.315 52.736 53.050 0.001 0.000 0.864 53 N CB 2.902 41.387 38.487 -0.003 0.000 1.440 53 N HN 0.873 nan 8.380 nan 0.000 0.483 54 T N -1.038 113.511 114.554 -0.008 0.000 2.940 54 T HA 0.568 4.918 4.350 0.000 0.000 0.288 54 T C -0.561 174.124 174.700 -0.025 0.000 1.045 54 T CA -0.718 61.373 62.100 -0.015 0.000 1.018 54 T CB 2.706 71.569 68.868 -0.010 0.000 1.151 54 T HN 0.501 nan 8.240 nan 0.000 0.529 55 Q N 0.666 120.445 119.800 -0.035 0.000 2.403 55 Q HA 0.236 4.576 4.340 0.000 0.000 0.267 55 Q C -1.845 174.130 176.000 -0.042 0.000 0.991 55 Q CA -0.720 55.061 55.803 -0.038 0.000 0.906 55 Q CB 1.678 30.388 28.738 -0.047 0.000 1.422 55 Q HN 0.727 nan 8.270 nan 0.000 0.400 56 N N 2.828 121.507 118.700 -0.035 0.000 2.469 56 N HA 0.174 4.914 4.740 0.000 0.000 0.239 56 N C -0.794 174.698 175.510 -0.031 0.000 1.053 56 N CA 0.170 53.199 53.050 -0.034 0.000 0.937 56 N CB 1.351 39.820 38.487 -0.031 0.000 1.163 56 N HN 0.546 nan 8.380 nan 0.000 0.509 57 T N 2.016 116.550 114.554 -0.034 0.000 2.855 57 T HA 0.037 4.387 4.350 0.000 0.000 0.314 57 T C 1.760 176.453 174.700 -0.011 0.000 1.077 57 T CA -0.075 62.010 62.100 -0.025 0.000 1.095 57 T CB 0.658 69.510 68.868 -0.026 0.000 0.987 57 T HN 0.244 nan 8.240 nan 0.000 0.546 58 M N 1.826 121.424 119.600 -0.004 0.000 2.704 58 M HA 0.077 4.557 4.480 0.000 0.000 0.215 58 M C 0.097 176.401 176.300 0.008 0.000 1.156 58 M CA 0.514 55.814 55.300 0.001 0.000 1.002 58 M CB -1.194 31.408 32.600 0.003 0.000 1.781 58 M HN 0.484 nan 8.290 nan 0.000 0.486 59 D N -0.854 119.553 120.400 0.012 0.000 2.469 59 D HA 0.306 4.946 4.640 0.000 0.000 0.213 59 D C 1.338 177.647 176.300 0.016 0.000 1.135 59 D CA 0.613 54.627 54.000 0.022 0.000 0.834 59 D CB 0.641 41.467 40.800 0.043 0.000 1.009 59 D HN 0.447 nan 8.370 nan 0.000 0.507 60 G N 0.756 109.558 108.800 0.003 0.000 2.159 60 G HA2 -0.276 3.684 3.960 0.000 0.000 0.256 60 G HA3 -0.276 3.684 3.960 0.000 0.000 0.256 60 G C 0.198 175.092 174.900 -0.011 0.000 0.977 60 G CA 0.120 45.215 45.100 -0.007 0.000 0.652 60 G HN 0.376 nan 8.290 nan 0.000 0.531 61 E N -0.604 119.594 120.200 -0.003 0.000 2.299 61 E HA 0.596 4.946 4.350 0.000 0.000 0.260 61 E C -0.338 176.248 176.600 -0.024 0.000 0.944 61 E CA -1.014 55.383 56.400 -0.005 0.000 0.815 61 E CB 1.624 31.342 29.700 0.031 0.000 1.252 61 E HN 0.138 nan 8.360 nan 0.000 0.418 62 K N 1.861 122.242 120.400 -0.032 0.000 2.293 62 K HA 0.198 4.518 4.320 0.000 0.000 0.267 62 K C -0.943 175.629 176.600 -0.047 0.000 1.010 62 K CA -0.492 55.771 56.287 -0.040 0.000 0.875 62 K CB 1.009 33.485 32.500 -0.040 0.000 1.106 62 K HN 0.299 nan 8.250 nan 0.000 0.450 63 K N 2.951 123.305 120.400 -0.077 0.000 2.201 63 K HA 0.429 4.749 4.320 0.000 0.000 0.278 63 K C -1.422 175.137 176.600 -0.069 0.000 1.027 63 K CA -0.474 55.740 56.287 -0.122 0.000 0.909 63 K CB 1.395 33.751 32.500 -0.241 0.000 1.062 63 K HN 0.612 nan 8.250 nan 0.000 0.465 64 A N 3.884 126.691 122.820 -0.022 0.000 2.330 64 A HA 0.438 4.758 4.320 0.000 0.000 0.313 64 A C -1.156 176.455 177.584 0.046 0.000 1.124 64 A CA -0.793 51.259 52.037 0.024 0.000 0.774 64 A CB 1.433 20.469 19.000 0.060 0.000 1.198 64 A HN 0.483 nan 8.150 nan 0.000 0.465 65 V N 3.882 123.804 119.914 0.014 0.000 2.304 65 V HA 0.262 4.382 4.120 0.000 0.000 0.269 65 V C -0.094 176.021 176.094 0.034 0.000 1.036 65 V CA -0.415 61.888 62.300 0.006 0.000 0.840 65 V CB 0.867 32.677 31.823 -0.021 0.000 1.036 65 V HN 0.598 nan 8.190 nan 0.000 0.466 66 V N 5.861 125.819 119.914 0.074 0.000 2.383 66 V HA 0.425 4.545 4.120 0.000 0.000 0.275 66 V C 0.437 176.555 176.094 0.040 0.000 1.036 66 V CA -0.574 61.774 62.300 0.079 0.000 0.889 66 V CB 1.353 33.273 31.823 0.162 0.000 0.985 66 V HN 0.812 nan 8.190 nan 0.000 0.459 67 R N 4.717 125.233 120.500 0.027 0.000 2.265 67 R HA 0.623 4.963 4.340 0.000 0.000 0.319 67 R C -0.941 175.371 176.300 0.019 0.000 1.006 67 R CA -0.554 55.556 56.100 0.016 0.000 0.880 67 R CB 0.846 31.154 30.300 0.014 0.000 1.077 67 R HN 0.679 nan 8.270 nan 0.000 0.454 68 L N 2.255 123.488 121.223 0.016 0.000 2.387 68 L HA 0.386 4.726 4.340 0.000 0.000 0.266 68 L C 0.737 177.617 176.870 0.018 0.000 1.059 68 L CA -0.821 54.030 54.840 0.018 0.000 0.801 68 L CB 1.653 43.722 42.059 0.017 0.000 1.223 68 L HN 0.746 nan 8.230 nan 0.000 0.456 69 S N -0.713 114.998 115.700 0.019 0.000 2.608 69 S HA 0.100 4.570 4.470 0.000 0.000 0.261 69 S C 0.720 175.331 174.600 0.018 0.000 1.314 69 S CA -0.560 57.651 58.200 0.018 0.000 0.992 69 S CB 0.866 64.076 63.200 0.018 0.000 0.935 69 S HN 0.671 nan 8.310 nan 0.000 0.564 70 E N 0.631 120.841 120.200 0.017 0.000 2.204 70 E HA -0.160 4.190 4.350 0.000 0.000 0.195 70 E C 1.207 177.818 176.600 0.018 0.000 0.990 70 E CA 1.342 57.753 56.400 0.018 0.000 0.821 70 E CB -0.251 29.459 29.700 0.016 0.000 0.750 70 E HN 0.668 nan 8.360 nan 0.000 0.477 71 D N 1.264 121.675 120.400 0.018 0.000 2.218 71 D HA -0.083 4.557 4.640 0.000 0.000 0.204 71 D C 0.206 176.519 176.300 0.022 0.000 0.976 71 D CA 0.903 54.914 54.000 0.019 0.000 0.853 71 D CB -0.030 40.781 40.800 0.019 0.000 0.939 71 D HN 0.216 nan 8.370 nan 0.000 0.481 72 D N 1.143 121.557 120.400 0.024 0.000 2.163 72 D HA 0.179 4.819 4.640 0.000 0.000 0.248 72 D C -0.607 175.706 176.300 0.023 0.000 1.035 72 D CA -0.337 53.680 54.000 0.028 0.000 0.872 72 D CB 2.019 42.839 40.800 0.033 0.000 1.183 72 D HN -0.153 nan 8.370 nan 0.000 0.445 73 D N 0.561 120.974 120.400 0.023 0.000 2.427 73 D HA 0.334 4.974 4.640 0.000 0.000 0.226 73 D C 0.869 177.174 176.300 0.009 0.000 1.076 73 D CA -0.672 53.338 54.000 0.016 0.000 0.849 73 D CB 1.433 42.243 40.800 0.017 0.000 1.052 73 D HN 0.338 nan 8.370 nan 0.000 0.515 74 A N 3.962 126.780 122.820 -0.004 0.000 1.903 74 A HA -0.309 4.011 4.320 0.000 0.000 0.219 74 A C 1.871 179.435 177.584 -0.033 0.000 1.191 74 A CA 1.816 53.837 52.037 -0.026 0.000 0.638 74 A CB -0.523 18.449 19.000 -0.046 0.000 0.823 74 A HN 0.740 nan 8.150 nan 0.000 0.451 75 Q N -0.789 118.993 119.800 -0.030 0.000 2.096 75 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 75 Q C 1.932 177.926 176.000 -0.009 0.000 0.982 75 Q CA 1.658 57.442 55.803 -0.031 0.000 0.850 75 Q CB -0.254 28.468 28.738 -0.028 0.000 0.901 75 Q HN 0.787 nan 8.270 nan 0.000 0.422 76 E N -0.010 120.194 120.200 0.006 0.000 2.268 76 E HA -0.109 4.241 4.350 0.000 0.000 0.195 76 E C 1.882 178.506 176.600 0.040 0.000 0.995 76 E CA 0.780 57.192 56.400 0.021 0.000 0.836 76 E CB 0.231 29.945 29.700 0.024 0.000 0.763 76 E HN 0.155 nan 8.360 nan 0.000 0.491 77 V N 0.840 120.781 119.914 0.045 0.000 2.446 77 V HA -0.094 4.026 4.120 0.000 0.000 0.244 77 V C 2.240 178.394 176.094 0.099 0.000 1.039 77 V CA 1.519 63.875 62.300 0.093 0.000 1.045 77 V CB -0.325 31.549 31.823 0.084 0.000 0.681 77 V HN 0.254 nan 8.190 nan 0.000 0.459 78 A N 0.899 123.736 122.820 0.029 0.000 2.015 78 A HA -0.166 4.154 4.320 0.000 0.000 0.219 78 A C 2.506 180.109 177.584 0.032 0.000 1.163 78 A CA 1.965 54.008 52.037 0.011 0.000 0.646 78 A CB -0.549 18.417 19.000 -0.056 0.000 0.806 78 A HN 0.666 nan 8.150 nan 0.000 0.448 79 S N 1.084 116.801 115.700 0.029 0.000 2.371 79 S HA -0.216 4.254 4.470 0.000 0.000 0.224 79 S C 2.061 176.686 174.600 0.042 0.000 1.029 79 S CA 1.018 59.233 58.200 0.026 0.000 0.978 79 S CB -0.592 62.619 63.200 0.017 0.000 0.833 79 S HN 0.778 nan 8.310 nan 0.000 0.466 80 R N 1.672 122.208 120.500 0.060 0.000 2.152 80 R HA 0.056 4.396 4.340 0.000 0.000 0.232 80 R C 0.967 177.309 176.300 0.069 0.000 1.117 80 R CA 0.954 57.090 56.100 0.061 0.000 0.981 80 R CB -1.091 29.248 30.300 0.066 0.000 0.870 80 R HN 0.630 nan 8.270 nan 0.000 0.451 81 I N 0.000 120.633 120.570 0.104 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.369 61.300 0.115 0.000 0.000 81 I CB 0.000 38.138 38.000 0.229 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000