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 1qty_1_R DATA FIRST_RESID 13 DATA SEQUENCE EVVKFMDVYQ RSYcHPIETL VDIFQEYPDE IEYIFKPSCV PLMRcGGCcN DATA SEQUENCE DEGLEcVPTE ESNITMQIMR IKPHQGQHIG EMSFLQHNKc EcRPK 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.611 176.600 0.018 0.000 1.382 13 E CA 0.000 56.409 56.400 0.014 0.000 0.976 13 E CB 0.000 29.708 29.700 0.014 0.000 0.812 14 V N 1.021 120.948 119.914 0.021 0.000 3.087 14 V HA 0.332 4.452 4.120 -0.000 0.000 0.306 14 V C -0.736 175.377 176.094 0.030 0.000 1.187 14 V CA -0.902 61.414 62.300 0.027 0.000 0.999 14 V CB 1.930 33.773 31.823 0.034 0.000 1.049 14 V HN 0.463 nan 8.190 nan 0.000 0.431 15 V N 2.750 122.683 119.914 0.032 0.000 2.455 15 V HA 0.252 4.371 4.120 -0.000 0.000 0.273 15 V C 0.508 176.632 176.094 0.051 0.000 1.045 15 V CA -0.753 61.565 62.300 0.031 0.000 0.976 15 V CB 0.577 32.411 31.823 0.018 0.000 0.993 15 V HN 0.808 nan 8.190 nan 0.000 0.475 16 K N 3.788 124.221 120.400 0.054 0.000 2.436 16 K HA 0.036 4.356 4.320 -0.000 0.000 0.275 16 K C 0.868 177.536 176.600 0.113 0.000 0.999 16 K CA -0.107 56.234 56.287 0.089 0.000 0.980 16 K CB 0.538 33.083 32.500 0.075 0.000 0.919 16 K HN 0.624 nan 8.250 nan 0.000 0.484 17 F N 3.078 123.051 119.950 0.038 0.000 2.087 17 F HA -0.330 4.197 4.527 -0.000 0.000 0.299 17 F C 1.985 177.839 175.800 0.088 0.000 1.100 17 F CA 1.780 59.816 58.000 0.060 0.000 1.226 17 F CB -0.038 38.986 39.000 0.039 0.000 0.983 17 F HN 0.484 nan 8.300 nan 0.000 0.479 18 M N 0.641 120.342 119.600 0.168 0.000 2.082 18 M HA -0.251 4.229 4.480 -0.000 0.000 0.258 18 M C 1.917 178.215 176.300 -0.003 0.000 1.069 18 M CA 1.829 57.174 55.300 0.076 0.000 1.102 18 M CB -1.412 31.249 32.600 0.102 0.000 1.336 18 M HN 0.201 nan 8.290 nan 0.000 0.404 19 D N -0.203 120.196 120.400 -0.003 0.000 2.084 19 D HA -0.105 4.534 4.640 -0.000 0.000 0.194 19 D C 2.194 178.459 176.300 -0.059 0.000 0.990 19 D CA 1.318 55.307 54.000 -0.019 0.000 0.826 19 D CB -0.603 40.194 40.800 -0.005 0.000 0.971 19 D HN 0.209 nan 8.370 nan 0.000 0.453 20 V N 0.751 120.612 119.914 -0.087 0.000 2.317 20 V HA -0.310 3.810 4.120 -0.000 0.000 0.251 20 V C 2.272 178.255 176.094 -0.184 0.000 1.065 20 V CA 1.694 63.920 62.300 -0.123 0.000 1.049 20 V CB -0.870 30.873 31.823 -0.132 0.000 0.651 20 V HN 0.155 nan 8.190 nan 0.000 0.450 21 Y N 1.334 121.399 120.300 -0.392 0.000 2.109 21 Y HA -0.250 4.300 4.550 -0.000 0.000 0.285 21 Y C 2.862 178.677 175.900 -0.142 0.000 1.131 21 Y CA 2.181 60.073 58.100 -0.346 0.000 1.121 21 Y CB -0.360 37.775 38.460 -0.542 0.000 0.987 21 Y HN 0.301 nan 8.280 nan 0.000 0.495 22 Q N -0.166 119.658 119.800 0.041 0.000 2.124 22 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 22 Q C 2.175 178.096 176.000 -0.132 0.000 0.977 22 Q CA 1.642 57.436 55.803 -0.015 0.000 0.850 22 Q CB -0.349 28.396 28.738 0.012 0.000 0.901 22 Q HN 0.517 nan 8.270 nan 0.000 0.429 23 R N 0.785 121.211 120.500 -0.123 0.000 2.115 23 R HA -0.046 4.294 4.340 -0.000 0.000 0.226 23 R C 2.518 178.759 176.300 -0.099 0.000 1.100 23 R CA 1.475 57.498 56.100 -0.127 0.000 0.980 23 R CB -0.069 30.192 30.300 -0.066 0.000 0.875 23 R HN 0.284 nan 8.270 nan 0.000 0.445 24 S N -0.807 114.823 115.700 -0.117 0.000 2.503 24 S HA -0.036 4.433 4.470 -0.000 0.000 0.217 24 S C 0.549 175.101 174.600 -0.080 0.000 0.999 24 S CA -0.435 57.719 58.200 -0.077 0.000 0.914 24 S CB -0.204 62.920 63.200 -0.127 0.000 0.782 24 S HN 0.255 nan 8.310 nan 0.000 0.520 25 Y N 2.637 122.759 120.300 -0.297 0.000 2.610 25 Y HA 0.182 4.731 4.550 -0.000 0.000 0.332 25 Y C 0.911 176.821 175.900 0.017 0.000 1.201 25 Y CA -0.981 56.965 58.100 -0.256 0.000 1.465 25 Y CB 0.133 38.376 38.460 -0.361 0.000 1.283 25 Y HN 0.382 nan 8.280 nan 0.000 0.563 26 c N 9.833 127.988 118.600 -0.742 0.000 1.912 26 c HA 0.031 4.601 4.570 -0.000 0.000 0.414 26 c C -0.174 173.947 174.090 0.053 0.000 1.545 26 c CA 0.785 56.882 56.329 -0.387 0.000 1.468 26 c CB -2.582 39.560 42.510 -0.613 0.000 2.697 26 c HN 0.986 nan 8.230 nan 0.000 0.597 27 H N 3.265 122.285 119.070 -0.083 0.000 2.917 27 H HA 0.535 5.090 4.556 -0.000 0.000 0.299 27 H C -3.442 171.888 175.328 0.003 0.000 1.418 27 H CA -2.058 53.990 56.048 0.000 0.000 1.138 27 H CB 0.537 30.321 29.762 0.037 0.000 1.830 27 H HN 0.283 nan 8.280 nan 0.000 0.514 28 P HA 0.362 nan 4.420 nan 0.000 0.286 28 P C -0.301 176.870 177.300 -0.215 0.000 1.321 28 P CA -0.140 62.901 63.100 -0.098 0.000 0.790 28 P CB 0.565 32.278 31.700 0.022 0.000 0.897 29 I N 1.448 121.839 120.570 -0.299 0.000 2.603 29 I HA 0.316 4.486 4.170 -0.000 0.000 0.300 29 I C 0.234 176.267 176.117 -0.141 0.000 1.017 29 I CA -1.453 59.699 61.300 -0.245 0.000 1.098 29 I CB 2.033 39.831 38.000 -0.338 0.000 1.279 29 I HN 0.229 nan 8.210 nan 0.000 0.437 30 E N 4.600 124.745 120.200 -0.092 0.000 2.415 30 E HA 0.084 4.434 4.350 -0.000 0.000 0.260 30 E C -1.217 175.326 176.600 -0.094 0.000 1.016 30 E CA 0.271 56.620 56.400 -0.084 0.000 0.924 30 E CB 0.553 30.217 29.700 -0.060 0.000 0.961 30 E HN 0.549 nan 8.360 nan 0.000 0.459 31 T N 5.059 119.548 114.554 -0.109 0.000 2.887 31 T HA 0.376 4.726 4.350 -0.000 0.000 0.288 31 T C -0.310 174.324 174.700 -0.110 0.000 1.021 31 T CA -0.696 61.341 62.100 -0.106 0.000 1.000 31 T CB 0.787 69.584 68.868 -0.118 0.000 1.034 31 T HN 0.406 nan 8.240 nan 0.000 0.467 32 L N 2.962 124.130 121.223 -0.093 0.000 2.264 32 L HA 0.497 4.837 4.340 -0.000 0.000 0.287 32 L C -0.509 176.305 176.870 -0.094 0.000 1.039 32 L CA -0.816 53.965 54.840 -0.099 0.000 0.829 32 L CB 0.850 42.863 42.059 -0.076 0.000 1.211 32 L HN 0.342 nan 8.230 nan 0.000 0.427 33 V N 1.775 121.614 119.914 -0.125 0.000 2.427 33 V HA 0.153 4.273 4.120 -0.000 0.000 0.286 33 V C -0.037 176.008 176.094 -0.082 0.000 1.034 33 V CA -0.732 61.509 62.300 -0.099 0.000 0.893 33 V CB 1.855 33.610 31.823 -0.113 0.000 0.982 33 V HN 0.604 nan 8.190 nan 0.000 0.452 34 D N 3.092 123.486 120.400 -0.011 0.000 2.401 34 D HA 0.157 4.797 4.640 -0.000 0.000 0.254 34 D C 1.372 177.732 176.300 0.100 0.000 1.192 34 D CA -0.004 54.026 54.000 0.051 0.000 0.885 34 D CB 0.669 41.522 40.800 0.088 0.000 1.147 34 D HN 0.434 nan 8.370 nan 0.000 0.478 35 I N 3.251 123.876 120.570 0.092 0.000 2.399 35 I HA -0.301 3.869 4.170 -0.000 0.000 0.254 35 I C 1.539 177.711 176.117 0.092 0.000 1.146 35 I CA 0.946 62.268 61.300 0.037 0.000 1.412 35 I CB -0.412 37.481 38.000 -0.177 0.000 1.076 35 I HN 0.539 nan 8.210 nan 0.000 0.432 36 F N 1.449 121.427 119.950 0.048 0.000 2.098 36 F HA -0.228 4.299 4.527 -0.000 0.000 0.294 36 F C 2.804 178.669 175.800 0.108 0.000 1.107 36 F CA 1.758 59.824 58.000 0.111 0.000 1.234 36 F CB -0.893 38.183 39.000 0.127 0.000 1.002 36 F HN 0.196 nan 8.300 nan 0.000 0.472 37 Q N 0.218 120.167 119.800 0.249 0.000 2.443 37 Q HA -0.182 4.158 4.340 -0.000 0.000 0.213 37 Q C 1.152 177.230 176.000 0.131 0.000 0.982 37 Q CA 1.719 57.616 55.803 0.158 0.000 0.894 37 Q CB -0.366 28.443 28.738 0.118 0.000 0.947 37 Q HN 0.444 nan 8.270 nan 0.000 0.480 38 E N -0.805 119.497 120.200 0.170 0.000 2.460 38 E HA 0.051 4.401 4.350 -0.000 0.000 0.200 38 E C -0.414 176.379 176.600 0.320 0.000 1.011 38 E CA 0.157 56.698 56.400 0.235 0.000 0.912 38 E CB 0.647 30.560 29.700 0.355 0.000 0.953 38 E HN 0.476 nan 8.360 nan 0.000 0.494 39 Y N 0.606 120.833 120.300 -0.122 0.000 2.640 39 Y HA 0.161 4.711 4.550 -0.000 0.000 0.295 39 Y C -2.040 173.733 175.900 -0.212 0.000 1.023 39 Y CA -1.356 56.632 58.100 -0.186 0.000 1.163 39 Y CB 1.411 39.707 38.460 -0.274 0.000 1.145 39 Y HN -0.029 nan 8.280 nan 0.000 0.609 40 P HA -0.008 nan 4.420 nan 0.000 0.269 40 P C -0.053 177.227 177.300 -0.034 0.000 1.376 40 P CA 0.962 64.046 63.100 -0.026 0.000 0.775 40 P CB 0.332 32.060 31.700 0.046 0.000 1.345 41 D N -0.032 120.334 120.400 -0.057 0.000 2.463 41 D HA -0.020 4.620 4.640 -0.000 0.000 0.237 41 D C 0.801 177.080 176.300 -0.036 0.000 1.013 41 D CA 0.645 54.621 54.000 -0.040 0.000 0.910 41 D CB -0.073 40.691 40.800 -0.060 0.000 1.080 41 D HN 0.300 nan 8.370 nan 0.000 0.498 42 E N 1.690 121.857 120.200 -0.054 0.000 2.346 42 E HA 0.064 4.414 4.350 -0.000 0.000 0.317 42 E C 0.582 177.169 176.600 -0.021 0.000 1.404 42 E CA -0.026 56.344 56.400 -0.050 0.000 1.534 42 E CB 0.275 29.944 29.700 -0.053 0.000 1.309 42 E HN 0.274 nan 8.360 nan 0.000 0.499 43 I N 1.079 121.677 120.570 0.046 0.000 3.564 43 I HA -0.122 4.048 4.170 -0.000 0.000 0.294 43 I C 1.953 178.203 176.117 0.220 0.000 1.289 43 I CA 0.720 62.145 61.300 0.208 0.000 1.325 43 I CB -0.868 37.278 38.000 0.244 0.000 1.039 43 I HN 0.337 nan 8.210 nan 0.000 0.474 44 E N 0.373 120.692 120.200 0.198 0.000 2.474 44 E HA -0.041 4.309 4.350 -0.000 0.000 0.194 44 E C 0.069 176.786 176.600 0.195 0.000 1.041 44 E CA 0.037 56.553 56.400 0.193 0.000 0.874 44 E CB 0.055 29.886 29.700 0.218 0.000 0.914 44 E HN 0.401 nan 8.360 nan 0.000 0.498 45 Y N 0.213 120.449 120.300 -0.107 0.000 2.496 45 Y HA 0.460 5.010 4.550 -0.000 0.000 0.331 45 Y C 0.324 176.027 175.900 -0.328 0.000 1.140 45 Y CA -1.179 56.740 58.100 -0.302 0.000 1.166 45 Y CB 1.718 39.834 38.460 -0.573 0.000 1.249 45 Y HN -0.086 nan 8.280 nan 0.000 0.479 46 I N 3.207 123.614 120.570 -0.271 0.000 2.410 46 I HA 0.216 4.385 4.170 -0.000 0.000 0.286 46 I C -1.187 174.813 176.117 -0.196 0.000 1.009 46 I CA -0.575 60.640 61.300 -0.140 0.000 1.111 46 I CB 0.945 38.888 38.000 -0.094 0.000 1.262 46 I HN 0.464 nan 8.210 nan 0.000 0.443 47 F N 5.834 125.930 119.950 0.244 0.000 2.378 47 F HA 0.478 5.005 4.527 -0.000 0.000 0.325 47 F C 0.477 176.343 175.800 0.109 0.000 1.097 47 F CA -0.538 57.573 58.000 0.185 0.000 1.079 47 F CB 0.956 40.082 39.000 0.210 0.000 1.240 47 F HN 0.147 nan 8.300 nan 0.000 0.519 48 K N 2.867 123.444 120.400 0.295 0.000 2.652 48 K HA 0.292 4.612 4.320 -0.000 0.000 0.249 48 K C -2.842 173.836 176.600 0.129 0.000 0.986 48 K CA -1.723 54.659 56.287 0.158 0.000 0.867 48 K CB 2.211 34.769 32.500 0.097 0.000 1.201 48 K HN 0.255 nan 8.250 nan 0.000 0.450 49 P HA 0.052 nan 4.420 nan 0.000 0.274 49 P C 0.435 177.802 177.300 0.112 0.000 1.246 49 P CA -0.309 62.833 63.100 0.070 0.000 0.795 49 P CB 1.073 32.782 31.700 0.016 0.000 1.006 50 S N -0.327 115.436 115.700 0.105 0.000 2.428 50 S HA -0.021 4.449 4.470 -0.000 0.000 0.230 50 S C 1.220 175.873 174.600 0.087 0.000 1.014 50 S CA 0.365 58.657 58.200 0.153 0.000 0.957 50 S CB -1.161 62.093 63.200 0.090 0.000 0.784 50 S HN 0.769 nan 8.310 nan 0.000 0.499 51 C N 0.728 120.030 119.300 0.004 0.000 2.848 51 C HA 0.968 5.428 4.460 -0.000 0.000 0.317 51 C C -0.351 174.551 174.990 -0.147 0.000 1.260 51 C CA -0.776 58.203 59.018 -0.065 0.000 1.656 51 C CB 1.242 28.952 27.740 -0.051 0.000 2.174 51 C HN 0.498 nan 8.230 nan 0.000 0.479 52 V N -2.550 117.212 119.914 -0.254 0.000 3.040 52 V HA 0.900 5.019 4.120 -0.000 0.000 0.312 52 V C -2.984 172.944 176.094 -0.278 0.000 1.115 52 V CA -2.018 60.085 62.300 -0.329 0.000 0.998 52 V CB 1.870 33.306 31.823 -0.644 0.000 1.042 52 V HN 0.889 nan 8.190 nan 0.000 0.433 53 P HA 0.622 nan 4.420 nan 0.000 0.297 53 P C -1.267 175.923 177.300 -0.183 0.000 1.342 53 P CA -0.202 62.797 63.100 -0.169 0.000 0.801 53 P CB 1.035 32.664 31.700 -0.118 0.000 0.920 54 L N 3.225 124.344 121.223 -0.175 0.000 2.388 54 L HA 0.563 4.903 4.340 -0.000 0.000 0.264 54 L C 0.456 177.244 176.870 -0.137 0.000 0.998 54 L CA -1.150 53.596 54.840 -0.157 0.000 0.817 54 L CB 1.921 43.870 42.059 -0.183 0.000 1.338 54 L HN 0.129 nan 8.230 nan 0.000 0.414 55 M N 2.502 122.036 119.600 -0.110 0.000 2.146 55 M HA 0.385 4.864 4.480 -0.000 0.000 0.352 55 M C -0.460 175.739 176.300 -0.168 0.000 1.343 55 M CA 0.007 55.248 55.300 -0.100 0.000 1.115 55 M CB 0.399 32.973 32.600 -0.043 0.000 1.657 55 M HN 0.433 nan 8.290 nan 0.000 0.471 56 R N 1.201 121.590 120.500 -0.186 0.000 2.837 56 R HA 0.484 4.824 4.340 -0.000 0.000 0.271 56 R C -1.194 175.073 176.300 -0.055 0.000 0.993 56 R CA -0.887 55.043 56.100 -0.283 0.000 0.931 56 R CB 1.394 31.513 30.300 -0.303 0.000 1.206 56 R HN 0.709 nan 8.270 nan 0.000 0.474 57 c N 0.914 119.645 118.600 0.217 0.000 2.653 57 c HA 0.692 5.262 4.570 -0.000 0.000 0.421 57 c C 1.089 175.161 174.090 -0.031 0.000 1.334 57 c CA 0.338 56.730 56.329 0.105 0.000 1.885 57 c CB -0.119 42.476 42.510 0.142 0.000 2.645 57 c HN 0.785 nan 8.230 nan 0.000 0.601 58 G N 0.963 109.687 108.800 -0.127 0.000 2.623 58 G HA2 0.764 4.724 3.960 -0.000 0.000 0.290 58 G HA3 0.764 4.724 3.960 -0.000 0.000 0.290 58 G C -0.638 174.169 174.900 -0.156 0.000 1.437 58 G CA 0.438 45.452 45.100 -0.143 0.000 0.798 58 G HN 1.660 nan 8.290 nan 0.000 0.488 59 G N -1.967 106.766 108.800 -0.111 0.000 2.525 59 G HA2 0.393 4.353 3.960 -0.000 0.000 0.685 59 G HA3 0.393 4.353 3.960 -0.000 0.000 0.685 59 G C 0.042 174.857 174.900 -0.141 0.000 1.290 59 G CA -0.056 44.989 45.100 -0.092 0.000 0.915 59 G HN 2.072 nan 8.290 nan 0.000 0.548 60 C N -1.547 117.646 119.300 -0.178 0.000 2.358 60 C HA 0.767 5.227 4.460 -0.000 0.000 0.354 60 C C 1.592 176.403 174.990 -0.297 0.000 1.183 60 C CA -0.099 58.812 59.018 -0.179 0.000 2.150 60 C CB 0.890 28.564 27.740 -0.111 0.000 2.361 60 C HN 1.047 nan 8.230 nan 0.000 0.535 61 c N 0.684 119.176 118.600 -0.180 0.000 3.019 61 c HA 0.226 4.796 4.570 -0.000 0.000 0.295 61 c C 1.035 175.146 174.090 0.035 0.000 1.256 61 c CA 0.107 56.353 56.329 -0.138 0.000 1.706 61 c CB -1.567 40.896 42.510 -0.078 0.000 2.153 61 c HN 1.013 nan 8.230 nan 0.000 0.618 62 N N 1.565 120.283 118.700 0.029 0.000 2.776 62 N HA -0.153 4.587 4.740 -0.000 0.000 0.250 62 N C -0.672 174.896 175.510 0.098 0.000 1.112 62 N CA 1.609 54.715 53.050 0.094 0.000 0.733 62 N CB -1.107 37.496 38.487 0.194 0.000 1.097 62 N HN 0.717 nan 8.380 nan 0.000 0.558 63 D N 0.086 120.524 120.400 0.063 0.000 2.354 63 D HA 0.067 4.707 4.640 -0.000 0.000 0.230 63 D C 0.714 177.035 176.300 0.034 0.000 1.361 63 D CA -0.318 53.716 54.000 0.057 0.000 0.992 63 D CB 0.735 41.575 40.800 0.068 0.000 1.409 63 D HN -0.199 nan 8.370 nan 0.000 0.573 64 E N 1.941 122.159 120.200 0.029 0.000 2.324 64 E HA -0.176 4.174 4.350 -0.000 0.000 0.205 64 E C 1.677 178.286 176.600 0.015 0.000 1.031 64 E CA 1.300 57.711 56.400 0.018 0.000 0.836 64 E CB -0.032 29.679 29.700 0.018 0.000 0.742 64 E HN 0.704 nan 8.360 nan 0.000 0.491 65 G N -0.298 108.514 108.800 0.020 0.000 2.464 65 G HA2 0.012 3.971 3.960 -0.000 0.000 0.217 65 G HA3 0.012 3.971 3.960 -0.000 0.000 0.217 65 G C 0.815 175.724 174.900 0.014 0.000 1.138 65 G CA -0.020 45.091 45.100 0.017 0.000 0.793 65 G HN 0.103 nan 8.290 nan 0.000 0.539 66 L N 0.378 121.610 121.223 0.015 0.000 2.360 66 L HA 0.556 4.895 4.340 -0.000 0.000 0.271 66 L C -0.128 176.736 176.870 -0.009 0.000 1.057 66 L CA -0.859 53.986 54.840 0.008 0.000 0.803 66 L CB 1.818 43.890 42.059 0.020 0.000 1.207 66 L HN 0.308 nan 8.230 nan 0.000 0.445 67 E N 0.851 121.040 120.200 -0.019 0.000 2.308 67 E HA 0.268 4.618 4.350 -0.000 0.000 0.275 67 E C -1.536 175.036 176.600 -0.048 0.000 0.890 67 E CA -0.883 55.498 56.400 -0.032 0.000 0.754 67 E CB 1.878 31.565 29.700 -0.021 0.000 1.207 67 E HN 0.538 nan 8.360 nan 0.000 0.426 68 c N 4.354 122.913 118.600 -0.069 0.000 2.540 68 c HA 0.504 5.074 4.570 -0.000 0.000 0.377 68 c C 0.240 174.296 174.090 -0.057 0.000 1.274 68 c CA 0.016 56.294 56.329 -0.084 0.000 1.718 68 c CB -1.490 40.947 42.510 -0.121 0.000 2.391 68 c HN 0.496 nan 8.230 nan 0.000 0.565 69 V N 4.502 124.379 119.914 -0.062 0.000 3.102 69 V HA 0.800 4.920 4.120 -0.000 0.000 0.312 69 V C -2.699 173.316 176.094 -0.132 0.000 1.135 69 V CA -2.314 59.935 62.300 -0.084 0.000 1.022 69 V CB 1.885 33.664 31.823 -0.073 0.000 1.056 69 V HN 0.649 nan 8.190 nan 0.000 0.436 70 P HA 0.262 nan 4.420 nan 0.000 0.281 70 P C 0.308 177.497 177.300 -0.185 0.000 1.252 70 P CA 0.223 63.115 63.100 -0.347 0.000 0.778 70 P CB 1.182 32.376 31.700 -0.843 0.000 0.895 71 T N -0.933 113.555 114.554 -0.110 0.000 3.084 71 T HA 0.284 4.634 4.350 -0.000 0.000 0.270 71 T C 0.154 174.827 174.700 -0.044 0.000 1.008 71 T CA -0.150 61.913 62.100 -0.061 0.000 0.900 71 T CB 0.157 69.007 68.868 -0.029 0.000 1.084 71 T HN 0.453 nan 8.240 nan 0.000 0.538 72 E N 0.271 120.439 120.200 -0.053 0.000 2.451 72 E HA 0.305 4.655 4.350 -0.000 0.000 0.295 72 E C -1.515 175.081 176.600 -0.007 0.000 0.966 72 E CA -0.391 55.997 56.400 -0.020 0.000 0.808 72 E CB 2.100 31.801 29.700 0.001 0.000 1.242 72 E HN 0.503 nan 8.360 nan 0.000 0.412 73 E N 0.630 120.838 120.200 0.013 0.000 2.447 73 E HA 0.744 5.094 4.350 -0.000 0.000 0.258 73 E C -1.050 175.580 176.600 0.051 0.000 0.916 73 E CA -0.982 55.450 56.400 0.055 0.000 0.846 73 E CB 2.013 31.750 29.700 0.063 0.000 1.517 73 E HN 0.488 nan 8.360 nan 0.000 0.418 74 S N -0.226 115.513 115.700 0.066 0.000 2.645 74 S HA 0.351 4.821 4.470 -0.000 0.000 0.268 74 S C -1.539 173.097 174.600 0.059 0.000 1.110 74 S CA -1.139 57.091 58.200 0.049 0.000 0.823 74 S CB 0.744 63.969 63.200 0.042 0.000 1.091 74 S HN 0.461 nan 8.310 nan 0.000 0.466 75 N N 0.060 118.789 118.700 0.049 0.000 2.404 75 N HA 0.708 5.448 4.740 -0.000 0.000 0.297 75 N C -1.364 174.184 175.510 0.063 0.000 1.163 75 N CA -0.514 52.571 53.050 0.060 0.000 0.864 75 N CB 2.277 40.788 38.487 0.040 0.000 1.247 75 N HN 0.761 nan 8.380 nan 0.000 0.510 76 I N 0.064 120.690 120.570 0.093 0.000 2.569 76 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 76 I C -0.919 175.274 176.117 0.128 0.000 1.088 76 I CA -0.268 61.087 61.300 0.091 0.000 1.047 76 I CB 1.903 39.952 38.000 0.081 0.000 1.237 76 I HN 0.295 nan 8.210 nan 0.000 0.421 77 T N 8.314 122.920 114.554 0.086 0.000 2.771 77 T HA 0.615 4.965 4.350 -0.000 0.000 0.281 77 T C -0.446 174.309 174.700 0.091 0.000 0.982 77 T CA -0.398 61.753 62.100 0.085 0.000 0.978 77 T CB 1.074 69.962 68.868 0.034 0.000 0.930 77 T HN 0.453 nan 8.240 nan 0.000 0.447 78 M N 2.242 121.923 119.600 0.135 0.000 2.535 78 M HA 0.407 4.887 4.480 -0.000 0.000 0.314 78 M C -0.181 176.168 176.300 0.082 0.000 1.153 78 M CA -0.840 54.520 55.300 0.100 0.000 0.924 78 M CB 2.363 35.020 32.600 0.094 0.000 1.710 78 M HN 0.376 nan 8.290 nan 0.000 0.451 79 Q N 2.463 122.296 119.800 0.055 0.000 2.324 79 Q HA 0.346 4.686 4.340 -0.000 0.000 0.257 79 Q C -1.178 174.864 176.000 0.070 0.000 1.080 79 Q CA 0.061 55.897 55.803 0.055 0.000 0.907 79 Q CB 0.467 29.231 28.738 0.043 0.000 1.274 79 Q HN 0.371 nan 8.270 nan 0.000 0.434 80 I N 3.209 123.835 120.570 0.093 0.000 2.493 80 I HA 0.336 4.506 4.170 -0.000 0.000 0.298 80 I C -0.089 176.142 176.117 0.190 0.000 0.998 80 I CA -0.882 60.498 61.300 0.134 0.000 1.137 80 I CB 1.521 39.599 38.000 0.128 0.000 1.310 80 I HN 0.694 nan 8.210 nan 0.000 0.445 81 M N 5.962 125.688 119.600 0.210 0.000 2.157 81 M HA 0.489 4.969 4.480 -0.000 0.000 0.354 81 M C -0.969 175.497 176.300 0.277 0.000 1.170 81 M CA -0.188 55.237 55.300 0.207 0.000 1.060 81 M CB 0.736 33.414 32.600 0.131 0.000 1.615 81 M HN 0.446 nan 8.290 nan 0.000 0.460 82 R N 5.430 126.101 120.500 0.286 0.000 2.387 82 R HA 0.609 4.949 4.340 -0.000 0.000 0.314 82 R C -1.304 174.996 176.300 0.000 0.000 0.958 82 R CA -0.212 56.025 56.100 0.228 0.000 0.846 82 R CB 1.319 31.983 30.300 0.607 0.000 1.147 82 R HN 0.731 nan 8.270 nan 0.000 0.447 83 I N 2.604 123.068 120.570 -0.175 0.000 2.359 83 I HA 0.245 4.414 4.170 -0.000 0.000 0.284 83 I C -0.166 175.699 176.117 -0.421 0.000 1.018 83 I CA -0.833 60.313 61.300 -0.257 0.000 1.173 83 I CB 1.527 39.428 38.000 -0.165 0.000 1.326 83 I HN 0.374 nan 8.210 nan 0.000 0.462 84 K N 8.926 129.004 120.400 -0.538 0.000 2.262 84 K HA 0.315 4.635 4.320 -0.000 0.000 0.288 84 K C -2.367 174.045 176.600 -0.314 0.000 1.090 84 K CA -1.412 54.546 56.287 -0.550 0.000 0.918 84 K CB 0.437 32.607 32.500 -0.550 0.000 1.139 84 K HN 0.142 nan 8.250 nan 0.000 0.462 85 P HA -0.172 nan 4.420 nan 0.000 0.255 85 P C -1.136 176.041 177.300 -0.205 0.000 1.141 85 P CA 0.974 63.892 63.100 -0.304 0.000 0.767 85 P CB 0.045 31.612 31.700 -0.221 0.000 0.726 86 H N 1.050 120.064 119.070 -0.094 0.000 2.882 86 H HA -0.181 4.375 4.556 -0.000 0.000 0.314 86 H C -0.026 175.248 175.328 -0.089 0.000 1.270 86 H CA 0.881 56.883 56.048 -0.077 0.000 1.165 86 H CB -1.789 27.939 29.762 -0.056 0.000 1.436 86 H HN 0.610 nan 8.280 nan 0.000 0.431 87 Q N -0.192 119.574 119.800 -0.058 0.000 4.091 87 Q HA 0.360 4.700 4.340 -0.000 0.000 0.152 87 Q C 0.678 176.573 176.000 -0.175 0.000 0.856 87 Q CA 0.441 56.187 55.803 -0.094 0.000 0.802 87 Q CB 0.235 28.915 28.738 -0.097 0.000 1.506 87 Q HN 0.653 nan 8.270 nan 0.000 0.468 88 G N 2.116 110.826 108.800 -0.149 0.000 2.595 88 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.382 88 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.382 88 G C -0.749 173.984 174.900 -0.279 0.000 1.327 88 G CA 0.604 45.590 45.100 -0.191 0.000 0.916 88 G HN 0.559 nan 8.290 nan 0.000 0.547 89 Q N -1.057 118.553 119.800 -0.316 0.000 2.429 89 Q HA 0.556 4.896 4.340 -0.000 0.000 0.247 89 Q C -0.763 175.119 176.000 -0.196 0.000 0.915 89 Q CA -0.678 54.946 55.803 -0.299 0.000 0.971 89 Q CB 1.402 30.052 28.738 -0.146 0.000 1.468 89 Q HN 1.111 nan 8.270 nan 0.000 0.439 90 H N 0.458 119.538 119.070 0.017 0.000 2.771 90 H HA 0.666 5.222 4.556 -0.000 0.000 0.367 90 H C -0.632 174.739 175.328 0.073 0.000 1.172 90 H CA -1.640 54.435 56.048 0.045 0.000 1.186 90 H CB 0.891 30.684 29.762 0.052 0.000 1.790 90 H HN 0.537 nan 8.280 nan 0.000 0.556 91 I N 2.197 122.896 120.570 0.216 0.000 2.281 91 I HA 0.333 4.503 4.170 -0.000 0.000 0.293 91 I C 0.902 177.070 176.117 0.085 0.000 1.085 91 I CA 0.372 61.753 61.300 0.136 0.000 1.257 91 I CB -0.060 37.995 38.000 0.092 0.000 1.430 91 I HN 0.865 nan 8.210 nan 0.000 0.489 92 G N 5.793 114.645 108.800 0.087 0.000 2.461 92 G HA2 0.467 4.426 3.960 -0.000 0.000 0.329 92 G HA3 0.467 4.426 3.960 -0.000 0.000 0.329 92 G C -0.515 174.401 174.900 0.026 0.000 1.170 92 G CA -0.478 44.636 45.100 0.023 0.000 0.935 92 G HN 0.553 nan 8.290 nan 0.000 0.492 93 E N 0.590 120.788 120.200 -0.004 0.000 2.081 93 E HA 0.303 4.653 4.350 -0.000 0.000 0.276 93 E C -0.479 176.094 176.600 -0.045 0.000 0.950 93 E CA -0.093 56.304 56.400 -0.006 0.000 0.776 93 E CB 1.610 31.308 29.700 -0.004 0.000 1.094 93 E HN 0.278 nan 8.360 nan 0.000 0.402 94 M N 1.755 121.316 119.600 -0.066 0.000 2.472 94 M HA 0.226 4.706 4.480 -0.000 0.000 0.331 94 M C -0.173 175.997 176.300 -0.217 0.000 1.170 94 M CA -0.291 54.865 55.300 -0.241 0.000 1.009 94 M CB 2.019 34.342 32.600 -0.462 0.000 1.672 94 M HN 0.255 nan 8.290 nan 0.000 0.453 95 S N 2.143 117.660 115.700 -0.305 0.000 2.472 95 S HA 0.789 5.259 4.470 -0.000 0.000 0.303 95 S C -1.397 172.998 174.600 -0.343 0.000 1.099 95 S CA -0.529 57.578 58.200 -0.155 0.000 1.077 95 S CB 0.509 63.678 63.200 -0.051 0.000 1.031 95 S HN 0.461 nan 8.310 nan 0.000 0.487 96 F N 2.351 122.315 119.950 0.024 0.000 2.593 96 F HA 0.574 5.101 4.527 -0.000 0.000 0.320 96 F C -0.297 175.516 175.800 0.021 0.000 1.060 96 F CA -1.032 56.986 58.000 0.030 0.000 0.940 96 F CB 1.471 40.449 39.000 -0.038 0.000 1.268 96 F HN 0.429 nan 8.300 nan 0.000 0.475 97 L N 2.280 123.639 121.223 0.227 0.000 2.305 97 L HA 0.402 4.742 4.340 -0.000 0.000 0.281 97 L C -0.718 176.199 176.870 0.078 0.000 1.085 97 L CA 0.224 55.144 54.840 0.133 0.000 0.813 97 L CB 0.709 42.842 42.059 0.123 0.000 1.157 97 L HN 0.540 nan 8.230 nan 0.000 0.436 98 Q N 3.468 123.319 119.800 0.086 0.000 2.365 98 Q HA 0.360 4.700 4.340 -0.000 0.000 0.269 98 Q C -1.365 174.743 176.000 0.179 0.000 1.061 98 Q CA -0.688 55.141 55.803 0.044 0.000 0.816 98 Q CB 1.913 30.675 28.738 0.040 0.000 1.325 98 Q HN 0.679 nan 8.270 nan 0.000 0.446 99 H N 1.818 120.888 119.070 -0.000 0.000 2.594 99 H HA 0.166 4.722 4.556 -0.000 0.000 0.304 99 H C -0.040 175.286 175.328 -0.003 0.000 1.068 99 H CA -0.522 55.523 56.048 -0.005 0.000 1.308 99 H CB 0.980 30.731 29.762 -0.018 0.000 1.409 99 H HN 0.575 nan 8.280 nan 0.000 0.460 100 N N 2.033 120.801 118.700 0.113 0.000 2.409 100 N HA 0.006 4.746 4.740 -0.000 0.000 0.174 100 N C -0.216 175.327 175.510 0.055 0.000 1.037 100 N CA 0.634 53.724 53.050 0.068 0.000 0.898 100 N CB 0.636 39.152 38.487 0.048 0.000 1.010 100 N HN 0.409 nan 8.380 nan 0.000 0.445 101 K N -0.277 120.146 120.400 0.039 0.000 2.513 101 K HA 0.496 4.815 4.320 -0.000 0.000 0.251 101 K C -1.619 174.985 176.600 0.006 0.000 0.939 101 K CA -0.493 55.813 56.287 0.031 0.000 0.793 101 K CB 1.773 34.286 32.500 0.022 0.000 1.241 101 K HN -0.056 nan 8.250 nan 0.000 0.431 102 c N 1.678 120.293 118.600 0.026 0.000 2.562 102 c HA 0.651 5.221 4.570 -0.000 0.000 0.332 102 c C -0.669 173.431 174.090 0.017 0.000 1.201 102 c CA -0.592 55.737 56.329 0.000 0.000 1.803 102 c CB 1.404 43.919 42.510 0.009 0.000 2.328 102 c HN 0.857 nan 8.230 nan 0.000 0.500 103 E N -0.531 119.663 120.200 -0.009 0.000 2.375 103 E HA 0.314 4.664 4.350 -0.000 0.000 0.280 103 E C -1.688 174.905 176.600 -0.012 0.000 0.972 103 E CA -0.466 55.944 56.400 0.017 0.000 0.782 103 E CB 1.596 31.309 29.700 0.021 0.000 1.229 103 E HN 0.705 nan 8.360 nan 0.000 0.439 104 c N 3.219 121.825 118.600 0.011 0.000 2.482 104 c HA 0.490 5.060 4.570 -0.000 0.000 0.378 104 c C -0.097 174.003 174.090 0.017 0.000 1.284 104 c CA -0.371 55.953 56.329 -0.008 0.000 1.826 104 c CB -0.935 41.588 42.510 0.022 0.000 2.473 104 c HN 0.396 nan 8.230 nan 0.000 0.562 105 R N 3.328 123.828 120.500 -0.000 0.000 2.867 105 R HA 0.517 4.857 4.340 -0.000 0.000 0.268 105 R C -3.053 173.249 176.300 0.004 0.000 1.014 105 R CA -2.321 53.782 56.100 0.005 0.000 0.946 105 R CB 0.778 31.076 30.300 -0.004 0.000 1.208 105 R HN 0.269 nan 8.270 nan 0.000 0.477 106 P HA 0.164 nan 4.420 nan 0.000 0.276 106 P C -0.293 177.008 177.300 0.002 0.000 1.243 106 P CA -0.187 62.917 63.100 0.007 0.000 0.768 106 P CB 0.513 32.219 31.700 0.010 0.000 0.856 107 K N 0.000 120.401 120.400 0.001 0.000 2.780 107 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 107 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 107 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543