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 2wg5_1_K DATA FIRST_RESID 34 DATA SEQUENCE MKQLEDKVEE LLSKNYHLEN EVARLRSPPL LVGVVSDILE DGRVVVKSST DATA SEQUENCE GPKFVVNTSQ YINEEELKPG ARVALNQQTL AIVNVLP 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 34 M HA 0.000 nan 4.480 nan 0.000 0.227 34 M C 0.000 176.300 176.300 0.000 0.000 1.140 34 M CA 0.000 55.300 55.300 0.001 0.000 0.988 34 M CB 0.000 32.600 32.600 0.000 0.000 1.302 35 K N 0.457 120.857 120.400 0.001 0.000 2.116 35 K HA 0.061 4.381 4.320 0.000 0.000 0.203 35 K C 1.362 177.963 176.600 0.001 0.000 1.052 35 K CA 1.391 57.678 56.287 0.001 0.000 0.952 35 K CB -0.155 32.345 32.500 0.000 0.000 0.729 35 K HN 0.490 nan 8.250 nan 0.000 0.446 36 Q N 0.017 119.818 119.800 0.002 0.000 2.436 36 Q HA 0.154 4.494 4.340 0.000 0.000 0.209 36 Q C 2.022 178.024 176.000 0.003 0.000 0.965 36 Q CA 0.920 56.725 55.803 0.003 0.000 0.910 36 Q CB 0.018 28.757 28.738 0.003 0.000 0.980 36 Q HN 0.468 nan 8.270 nan 0.000 0.491 37 L N -0.643 120.582 121.223 0.002 0.000 2.202 37 L HA -0.034 4.306 4.340 0.000 0.000 0.205 37 L C 1.957 178.828 176.870 0.002 0.000 1.083 37 L CA 0.577 55.419 54.840 0.003 0.000 0.790 37 L CB -0.199 41.862 42.059 0.002 0.000 0.942 37 L HN 0.133 nan 8.230 nan 0.000 0.452 38 E N 0.513 120.714 120.200 0.001 0.000 2.110 38 E HA -0.213 4.137 4.350 0.000 0.000 0.193 38 E C 1.616 178.217 176.600 0.001 0.000 0.988 38 E CA 1.339 57.739 56.400 0.001 0.000 0.804 38 E CB 0.086 29.786 29.700 -0.001 0.000 0.745 38 E HN 0.383 nan 8.360 nan 0.000 0.458 39 D N 0.323 120.724 120.400 0.002 0.000 2.097 39 D HA -0.148 4.492 4.640 0.000 0.000 0.195 39 D C 1.807 178.110 176.300 0.006 0.000 0.989 39 D CA 1.021 55.024 54.000 0.004 0.000 0.827 39 D CB -0.101 40.701 40.800 0.004 0.000 0.966 39 D HN -0.103 nan 8.370 nan 0.000 0.456 40 K N 0.625 121.029 120.400 0.006 0.000 2.009 40 K HA -0.098 4.222 4.320 0.000 0.000 0.210 40 K C 1.946 178.552 176.600 0.009 0.000 1.049 40 K CA 0.772 57.064 56.287 0.008 0.000 0.929 40 K CB -0.704 31.800 32.500 0.007 0.000 0.714 40 K HN -0.027 nan 8.250 nan 0.000 0.440 41 V N 1.472 121.390 119.914 0.006 0.000 2.453 41 V HA -0.231 3.889 4.120 0.000 0.000 0.252 41 V C 2.237 178.335 176.094 0.006 0.000 1.068 41 V CA 1.940 64.243 62.300 0.005 0.000 1.070 41 V CB -0.481 31.343 31.823 0.003 0.000 0.664 41 V HN 0.348 nan 8.190 nan 0.000 0.461 42 E N 0.294 120.497 120.200 0.005 0.000 2.051 42 E HA -0.158 4.192 4.350 0.000 0.000 0.189 42 E C 2.294 178.900 176.600 0.010 0.000 0.979 42 E CA 1.337 57.738 56.400 0.003 0.000 0.803 42 E CB -0.218 29.482 29.700 0.000 0.000 0.761 42 E HN 0.930 nan 8.360 nan 0.000 0.451 43 E N 0.771 120.981 120.200 0.017 0.000 2.110 43 E HA -0.135 4.215 4.350 0.000 0.000 0.193 43 E C 2.261 178.884 176.600 0.037 0.000 0.988 43 E CA 0.874 57.292 56.400 0.030 0.000 0.804 43 E CB -0.508 29.208 29.700 0.028 0.000 0.745 43 E HN 0.139 nan 8.360 nan 0.000 0.458 44 L N 0.620 121.860 121.223 0.027 0.000 2.027 44 L HA -0.130 4.210 4.340 0.000 0.000 0.206 44 L C 2.682 179.570 176.870 0.030 0.000 1.074 44 L CA 0.916 55.773 54.840 0.029 0.000 0.745 44 L CB -0.384 41.687 42.059 0.020 0.000 0.898 44 L HN 0.189 nan 8.230 nan 0.000 0.433 45 L N -0.392 120.843 121.223 0.020 0.000 2.081 45 L HA -0.248 4.092 4.340 0.000 0.000 0.212 45 L C 2.807 179.690 176.870 0.022 0.000 1.080 45 L CA 1.730 56.580 54.840 0.017 0.000 0.754 45 L CB -0.441 41.618 42.059 0.001 0.000 0.893 45 L HN 0.440 nan 8.230 nan 0.000 0.433 46 S N -1.143 114.569 115.700 0.020 0.000 2.421 46 S HA -0.085 4.386 4.470 0.000 0.000 0.224 46 S C 1.923 176.579 174.600 0.093 0.000 1.035 46 S CA 0.155 58.358 58.200 0.005 0.000 0.953 46 S CB -0.019 63.194 63.200 0.022 0.000 0.810 46 S HN 0.270 nan 8.310 nan 0.000 0.497 47 K N 1.558 122.036 120.400 0.129 0.000 2.032 47 K HA -0.052 4.268 4.320 0.000 0.000 0.209 47 K C 1.892 178.557 176.600 0.108 0.000 1.048 47 K CA 1.790 58.169 56.287 0.153 0.000 0.927 47 K CB -0.316 32.240 32.500 0.094 0.000 0.712 47 K HN 0.341 nan 8.250 nan 0.000 0.441 48 N N 0.102 118.840 118.700 0.064 0.000 2.244 48 N HA -0.179 4.562 4.740 0.000 0.000 0.183 48 N C 1.543 177.064 175.510 0.019 0.000 1.016 48 N CA 0.962 54.034 53.050 0.036 0.000 0.866 48 N CB -0.367 38.136 38.487 0.027 0.000 0.980 48 N HN 0.292 nan 8.380 nan 0.000 0.430 49 Y N 0.996 121.228 120.300 -0.112 0.000 2.181 49 Y HA -0.182 4.368 4.550 -0.000 0.000 0.288 49 Y C 2.040 177.842 175.900 -0.164 0.000 1.146 49 Y CA 1.813 59.805 58.100 -0.180 0.000 1.164 49 Y CB -0.517 37.769 38.460 -0.291 0.000 0.982 49 Y HN 0.214 nan 8.280 nan 0.000 0.515 50 H N -0.443 118.655 119.070 0.047 0.000 2.389 50 H HA -0.082 4.474 4.556 -0.000 0.000 0.299 50 H C 2.196 177.461 175.328 -0.105 0.000 1.081 50 H CA 1.544 57.564 56.048 -0.047 0.000 1.345 50 H CB -0.119 29.692 29.762 0.082 0.000 1.393 50 H HN 0.319 nan 8.280 nan 0.000 0.520 51 L N 0.470 121.720 121.223 0.045 0.000 2.017 51 L HA -0.186 4.154 4.340 0.000 0.000 0.208 51 L C 2.198 179.032 176.870 -0.060 0.000 1.073 51 L CA 1.432 56.271 54.840 -0.001 0.000 0.745 51 L CB -0.278 41.786 42.059 0.007 0.000 0.894 51 L HN 0.352 nan 8.230 nan 0.000 0.432 52 E N -0.228 119.907 120.200 -0.109 0.000 2.160 52 E HA -0.257 4.093 4.350 0.000 0.000 0.195 52 E C 1.801 178.296 176.600 -0.175 0.000 0.991 52 E CA 1.418 57.737 56.400 -0.135 0.000 0.810 52 E CB -0.140 29.468 29.700 -0.152 0.000 0.742 52 E HN 0.441 nan 8.360 nan 0.000 0.466 53 N N 0.439 118.985 118.700 -0.258 0.000 2.250 53 N HA -0.175 4.565 4.740 0.000 0.000 0.181 53 N C 1.760 177.201 175.510 -0.114 0.000 1.017 53 N CA 0.948 53.854 53.050 -0.239 0.000 0.866 53 N CB 0.166 38.447 38.487 -0.344 0.000 0.985 53 N HN -0.029 nan 8.380 nan 0.000 0.429 54 E N -0.117 120.037 120.200 -0.077 0.000 2.072 54 E HA -0.084 4.266 4.350 0.000 0.000 0.191 54 E C 1.770 178.344 176.600 -0.044 0.000 0.985 54 E CA 0.927 57.301 56.400 -0.043 0.000 0.801 54 E CB -0.292 29.394 29.700 -0.023 0.000 0.750 54 E HN 0.169 nan 8.360 nan 0.000 0.452 55 V N 1.008 120.892 119.914 -0.050 0.000 2.255 55 V HA -0.312 3.808 4.120 0.000 0.000 0.247 55 V C 2.408 178.475 176.094 -0.046 0.000 1.051 55 V CA 1.997 64.271 62.300 -0.043 0.000 1.018 55 V CB -1.121 30.677 31.823 -0.043 0.000 0.641 55 V HN 0.472 nan 8.190 nan 0.000 0.445 56 A N -0.100 122.683 122.820 -0.061 0.000 1.917 56 A HA -0.283 4.037 4.320 0.000 0.000 0.219 56 A C 2.353 179.909 177.584 -0.047 0.000 1.182 56 A CA 2.223 54.226 52.037 -0.057 0.000 0.633 56 A CB -0.552 18.405 19.000 -0.071 0.000 0.819 56 A HN 0.540 nan 8.150 nan 0.000 0.448 57 R N -0.730 119.742 120.500 -0.047 0.000 2.096 57 R HA 0.015 4.355 4.340 0.000 0.000 0.235 57 R C 1.874 178.155 176.300 -0.030 0.000 1.127 57 R CA 1.435 57.513 56.100 -0.036 0.000 0.968 57 R CB -0.372 29.909 30.300 -0.032 0.000 0.861 57 R HN 0.516 nan 8.270 nan 0.000 0.440 58 L N -0.234 120.971 121.223 -0.029 0.000 2.418 58 L HA 0.027 4.367 4.340 0.000 0.000 0.218 58 L C 1.990 178.845 176.870 -0.024 0.000 1.125 58 L CA 0.676 55.501 54.840 -0.024 0.000 0.835 58 L CB -0.059 41.987 42.059 -0.022 0.000 0.953 58 L HN 0.106 nan 8.230 nan 0.000 0.454 59 R N -0.116 120.368 120.500 -0.028 0.000 2.312 59 R HA 0.079 4.419 4.340 0.000 0.000 0.205 59 R C 0.850 177.132 176.300 -0.030 0.000 0.904 59 R CA 0.013 56.097 56.100 -0.027 0.000 1.052 59 R CB 0.292 30.575 30.300 -0.028 0.000 1.014 59 R HN 0.270 nan 8.270 nan 0.000 0.503 60 S N 2.104 117.784 115.700 -0.032 0.000 2.531 60 S HA 0.251 4.721 4.470 0.000 0.000 0.279 60 S C -2.229 172.351 174.600 -0.034 0.000 1.305 60 S CA -1.386 56.792 58.200 -0.036 0.000 1.058 60 S CB 0.800 63.977 63.200 -0.039 0.000 0.899 60 S HN -0.083 nan 8.310 nan 0.000 0.493 61 P HA 0.342 nan 4.420 nan 0.000 0.269 61 P C -2.109 175.170 177.300 -0.035 0.000 1.215 61 P CA -1.055 62.024 63.100 -0.035 0.000 0.780 61 P CB -0.346 31.331 31.700 -0.038 0.000 0.898 62 P HA 0.360 nan 4.420 nan 0.000 0.284 62 P C -1.019 176.262 177.300 -0.032 0.000 1.292 62 P CA -0.354 62.729 63.100 -0.028 0.000 0.800 62 P CB 0.893 32.580 31.700 -0.022 0.000 1.188 63 L N -0.026 121.180 121.223 -0.028 0.000 2.334 63 L HA 0.429 4.769 4.340 0.000 0.000 0.276 63 L C 0.054 176.911 176.870 -0.021 0.000 1.014 63 L CA -1.297 53.527 54.840 -0.028 0.000 0.815 63 L CB 1.533 43.578 42.059 -0.024 0.000 1.268 63 L HN 0.215 nan 8.230 nan 0.000 0.428 64 L N 2.889 124.096 121.223 -0.025 0.000 2.312 64 L HA 0.430 4.770 4.340 0.000 0.000 0.281 64 L C -0.325 176.542 176.870 -0.005 0.000 1.070 64 L CA -0.011 54.818 54.840 -0.017 0.000 0.805 64 L CB 1.603 43.642 42.059 -0.034 0.000 1.174 64 L HN 0.243 nan 8.230 nan 0.000 0.434 65 V N 5.316 125.234 119.914 0.007 0.000 2.498 65 V HA 0.799 4.919 4.120 0.000 0.000 0.279 65 V C 0.721 176.831 176.094 0.028 0.000 1.048 65 V CA 0.260 62.569 62.300 0.015 0.000 0.967 65 V CB 0.600 32.431 31.823 0.013 0.000 0.988 65 V HN 0.998 nan 8.190 nan 0.000 0.473 66 G N 3.096 111.915 108.800 0.032 0.000 2.921 66 G HA2 0.703 4.663 3.960 0.000 0.000 0.291 66 G HA3 0.703 4.663 3.960 0.000 0.000 0.291 66 G C -1.707 173.216 174.900 0.038 0.000 1.370 66 G CA -0.562 44.566 45.100 0.047 0.000 0.847 66 G HN 0.533 nan 8.290 nan 0.000 0.532 67 V N 0.130 120.069 119.914 0.042 0.000 2.638 67 V HA 0.393 4.514 4.120 0.000 0.000 0.306 67 V C 0.067 176.181 176.094 0.034 0.000 1.052 67 V CA -0.712 61.607 62.300 0.032 0.000 0.885 67 V CB 1.719 33.557 31.823 0.025 0.000 0.999 67 V HN 0.614 nan 8.190 nan 0.000 0.424 68 V N 3.565 123.496 119.914 0.029 0.000 2.599 68 V HA 0.092 4.212 4.120 0.000 0.000 0.300 68 V C 1.344 177.452 176.094 0.023 0.000 1.034 68 V CA 1.297 63.614 62.300 0.028 0.000 1.115 68 V CB 1.215 33.052 31.823 0.023 0.000 0.934 68 V HN 1.097 nan 8.190 nan 0.000 0.485 69 S N 2.521 118.236 115.700 0.023 0.000 2.510 69 S HA 0.122 4.592 4.470 0.000 0.000 0.230 69 S C 0.334 174.941 174.600 0.013 0.000 1.066 69 S CA 0.542 58.752 58.200 0.016 0.000 0.941 69 S CB 0.230 63.438 63.200 0.014 0.000 0.829 69 S HN 0.984 nan 8.310 nan 0.000 0.530 70 D N 0.266 120.675 120.400 0.015 0.000 2.623 70 D HA 0.253 4.893 4.640 0.000 0.000 0.241 70 D C -1.172 175.137 176.300 0.015 0.000 1.241 70 D CA -0.610 53.397 54.000 0.012 0.000 0.788 70 D CB 0.681 41.486 40.800 0.008 0.000 1.413 70 D HN 0.165 nan 8.370 nan 0.000 0.429 71 I N 1.109 121.686 120.570 0.012 0.000 2.331 71 I HA 0.317 4.487 4.170 0.000 0.000 0.292 71 I C 0.523 176.646 176.117 0.010 0.000 0.998 71 I CA -0.597 60.710 61.300 0.012 0.000 1.267 71 I CB 1.071 39.077 38.000 0.009 0.000 1.386 71 I HN 0.307 nan 8.210 nan 0.000 0.476 72 L N 5.044 126.274 121.223 0.011 0.000 2.399 72 L HA 0.254 4.595 4.340 0.000 0.000 0.265 72 L C 1.765 178.640 176.870 0.007 0.000 1.089 72 L CA -0.501 54.345 54.840 0.009 0.000 0.802 72 L CB 0.867 42.933 42.059 0.011 0.000 1.180 72 L HN 0.654 nan 8.230 nan 0.000 0.454 73 E N 0.583 120.787 120.200 0.005 0.000 2.110 73 E HA -0.246 4.104 4.350 0.000 0.000 0.193 73 E C 0.714 177.316 176.600 0.003 0.000 0.988 73 E CA 1.502 57.904 56.400 0.004 0.000 0.804 73 E CB -0.183 29.519 29.700 0.003 0.000 0.745 73 E HN 0.806 nan 8.360 nan 0.000 0.458 74 D N -0.079 120.324 120.400 0.004 0.000 2.352 74 D HA 0.032 4.672 4.640 0.000 0.000 0.232 74 D C 1.332 177.634 176.300 0.003 0.000 1.055 74 D CA 0.799 54.801 54.000 0.004 0.000 0.891 74 D CB 0.292 41.095 40.800 0.005 0.000 0.897 74 D HN 0.457 nan 8.370 nan 0.000 0.529 75 G N -0.068 108.735 108.800 0.004 0.000 2.194 75 G HA2 -0.303 3.657 3.960 0.000 0.000 0.236 75 G HA3 -0.303 3.657 3.960 0.000 0.000 0.236 75 G C 0.371 175.275 174.900 0.007 0.000 0.987 75 G CA -0.084 45.018 45.100 0.003 0.000 0.635 75 G HN 0.490 nan 8.290 nan 0.000 0.520 76 R N -0.377 120.130 120.500 0.011 0.000 2.528 76 R HA 0.649 4.989 4.340 0.000 0.000 0.271 76 R C -0.128 176.184 176.300 0.021 0.000 1.056 76 R CA -0.319 55.791 56.100 0.017 0.000 1.117 76 R CB 1.533 31.846 30.300 0.021 0.000 1.085 76 R HN 0.122 nan 8.270 nan 0.000 0.530 77 V N 1.601 121.532 119.914 0.029 0.000 2.680 77 V HA 0.314 4.434 4.120 0.000 0.000 0.309 77 V C -0.438 175.683 176.094 0.046 0.000 1.052 77 V CA -0.958 61.361 62.300 0.032 0.000 0.908 77 V CB 2.138 33.980 31.823 0.031 0.000 1.001 77 V HN 0.417 nan 8.190 nan 0.000 0.431 78 V N 4.523 124.462 119.914 0.041 0.000 2.383 78 V HA 0.471 4.591 4.120 0.000 0.000 0.275 78 V C -0.153 175.974 176.094 0.055 0.000 1.036 78 V CA -0.348 61.981 62.300 0.048 0.000 0.889 78 V CB 1.474 33.312 31.823 0.025 0.000 0.985 78 V HN 0.610 nan 8.190 nan 0.000 0.459 79 V N 4.747 124.713 119.914 0.088 0.000 2.604 79 V HA 0.470 4.590 4.120 0.000 0.000 0.305 79 V C -0.120 176.040 176.094 0.111 0.000 1.043 79 V CA -1.078 61.280 62.300 0.095 0.000 0.888 79 V CB 2.135 34.024 31.823 0.110 0.000 0.995 79 V HN 0.868 nan 8.190 nan 0.000 0.429 80 K N 3.872 124.317 120.400 0.075 0.000 2.263 80 K HA 0.419 4.740 4.320 0.000 0.000 0.282 80 K C 0.299 176.956 176.600 0.096 0.000 1.089 80 K CA -0.011 56.312 56.287 0.061 0.000 0.907 80 K CB 0.697 33.214 32.500 0.028 0.000 1.148 80 K HN 0.835 nan 8.250 nan 0.000 0.470 81 S N 2.378 118.176 115.700 0.163 0.000 2.593 81 S HA 0.047 4.517 4.470 0.000 0.000 0.269 81 S C 0.987 175.647 174.600 0.100 0.000 1.334 81 S CA -0.005 58.295 58.200 0.166 0.000 1.015 81 S CB 1.226 64.597 63.200 0.286 0.000 0.912 81 S HN 0.703 nan 8.310 nan 0.000 0.541 82 S N 0.208 115.952 115.700 0.073 0.000 2.515 82 S HA -0.096 4.374 4.470 0.000 0.000 0.231 82 S C 1.737 176.368 174.600 0.053 0.000 0.987 82 S CA 0.771 59.001 58.200 0.050 0.000 0.936 82 S CB -1.418 61.803 63.200 0.034 0.000 0.766 82 S HN 1.030 nan 8.310 nan 0.000 0.528 83 T N -2.448 112.152 114.554 0.077 0.000 3.007 83 T HA 0.404 4.754 4.350 0.000 0.000 0.270 83 T C 1.616 176.361 174.700 0.075 0.000 1.107 83 T CA 1.257 63.405 62.100 0.080 0.000 1.118 83 T CB -0.443 68.488 68.868 0.106 0.000 0.889 83 T HN 0.960 nan 8.240 nan 0.000 0.506 84 G N 1.292 110.134 108.800 0.070 0.000 3.151 84 G HA2 -0.053 3.907 3.960 0.000 0.000 0.197 84 G HA3 -0.053 3.907 3.960 0.000 0.000 0.197 84 G C -2.487 172.408 174.900 -0.007 0.000 1.682 84 G CA -0.341 44.777 45.100 0.030 0.000 1.205 84 G HN 0.626 nan 8.290 nan 0.000 0.510 85 P HA 0.473 nan 4.420 nan 0.000 0.274 85 P C -0.563 176.531 177.300 -0.343 0.000 1.256 85 P CA 0.035 62.985 63.100 -0.249 0.000 0.795 85 P CB 0.598 32.032 31.700 -0.443 0.000 1.038 86 K N 0.648 120.784 120.400 -0.439 0.000 2.164 86 K HA 0.591 4.911 4.320 0.000 0.000 0.258 86 K C -0.795 175.461 176.600 -0.575 0.000 0.951 86 K CA -0.317 55.781 56.287 -0.315 0.000 0.844 86 K CB 0.866 33.278 32.500 -0.146 0.000 1.099 86 K HN 0.325 nan 8.250 nan 0.000 0.435 87 F N 0.333 120.286 119.950 0.004 0.000 2.576 87 F HA 0.300 4.827 4.527 0.000 0.000 0.313 87 F C -0.246 175.556 175.800 0.005 0.000 1.078 87 F CA -1.156 56.847 58.000 0.004 0.000 0.921 87 F CB 1.635 40.639 39.000 0.005 0.000 1.232 87 F HN 0.039 nan 8.300 nan 0.000 0.459 88 V N 3.997 124.023 119.914 0.188 0.000 2.385 88 V HA 0.587 4.707 4.120 0.000 0.000 0.269 88 V C -0.281 175.882 176.094 0.115 0.000 1.043 88 V CA -0.595 61.774 62.300 0.114 0.000 0.906 88 V CB 0.939 32.804 31.823 0.071 0.000 0.995 88 V HN 0.620 nan 8.190 nan 0.000 0.467 89 V N 2.386 122.351 119.914 0.085 0.000 3.074 89 V HA 0.713 4.833 4.120 0.000 0.000 0.314 89 V C -0.290 175.823 176.094 0.033 0.000 1.117 89 V CA -1.091 61.240 62.300 0.053 0.000 1.014 89 V CB 2.324 34.173 31.823 0.042 0.000 1.057 89 V HN 0.634 nan 8.190 nan 0.000 0.438 90 N N 1.728 120.440 118.700 0.021 0.000 2.513 90 N HA 0.449 5.189 4.740 0.000 0.000 0.274 90 N C 0.243 175.762 175.510 0.014 0.000 1.189 90 N CA 0.216 53.275 53.050 0.014 0.000 0.975 90 N CB 1.593 40.085 38.487 0.009 0.000 1.157 90 N HN 1.093 nan 8.380 nan 0.000 0.465 91 T N -2.117 112.441 114.554 0.006 0.000 2.824 91 T HA 0.589 4.939 4.350 0.000 0.000 0.277 91 T C 0.467 175.162 174.700 -0.008 0.000 0.975 91 T CA -0.746 61.356 62.100 0.003 0.000 0.966 91 T CB 0.844 69.709 68.868 -0.005 0.000 1.054 91 T HN 0.492 nan 8.240 nan 0.000 0.533 92 S N -0.578 115.113 115.700 -0.017 0.000 2.618 92 S HA 0.291 4.761 4.470 0.000 0.000 0.277 92 S C 0.860 175.366 174.600 -0.158 0.000 1.138 92 S CA -0.556 57.600 58.200 -0.074 0.000 0.844 92 S CB 1.743 64.959 63.200 0.027 0.000 1.127 92 S HN 0.966 nan 8.310 nan 0.000 0.474 93 Q N 0.016 119.600 119.800 -0.359 0.000 2.291 93 Q HA -0.082 4.258 4.340 0.000 0.000 0.205 93 Q C 0.564 176.381 176.000 -0.306 0.000 0.970 93 Q CA 1.323 56.919 55.803 -0.345 0.000 0.876 93 Q CB -0.841 27.652 28.738 -0.408 0.000 0.935 93 Q HN 0.805 nan 8.270 nan 0.000 0.455 94 Y N 1.055 121.354 120.300 -0.002 0.000 2.569 94 Y HA -0.018 4.532 4.550 0.000 0.000 0.293 94 Y C 1.672 177.571 175.900 -0.002 0.000 1.144 94 Y CA 0.265 58.363 58.100 -0.002 0.000 1.321 94 Y CB -0.335 38.122 38.460 -0.004 0.000 0.982 94 Y HN 0.153 nan 8.280 nan 0.000 0.558 95 I N -0.518 120.103 120.570 0.085 0.000 3.001 95 I HA -0.265 3.905 4.170 0.000 0.000 0.268 95 I C 0.950 177.087 176.117 0.034 0.000 1.267 95 I CA 0.458 61.790 61.300 0.054 0.000 1.472 95 I CB -0.383 37.633 38.000 0.026 0.000 1.089 95 I HN 0.285 nan 8.210 nan 0.000 0.468 96 N N 1.232 119.945 118.700 0.022 0.000 1.758 96 N HA -0.361 4.379 4.740 0.000 0.000 0.152 96 N C 0.989 176.500 175.510 0.001 0.000 0.558 96 N CA 2.430 55.486 53.050 0.010 0.000 1.229 96 N CB -0.817 37.687 38.487 0.029 0.000 1.337 96 N HN 0.421 nan 8.380 nan 0.000 0.432 97 E N 0.971 121.175 120.200 0.007 0.000 2.490 97 E HA 0.138 4.488 4.350 0.000 0.000 0.209 97 E C -0.396 176.207 176.600 0.006 0.000 0.971 97 E CA -0.244 56.158 56.400 0.004 0.000 0.988 97 E CB 0.377 30.080 29.700 0.004 0.000 1.029 97 E HN 0.273 nan 8.360 nan 0.000 0.496 98 E N 2.363 122.569 120.200 0.010 0.000 2.534 98 E HA -0.087 4.263 4.350 0.000 0.000 0.264 98 E C -0.107 176.499 176.600 0.009 0.000 0.981 98 E CA 0.623 57.030 56.400 0.011 0.000 0.948 98 E CB 0.441 30.151 29.700 0.016 0.000 0.934 98 E HN 0.294 nan 8.360 nan 0.000 0.459 99 E N 2.063 122.268 120.200 0.008 0.000 2.204 99 E HA 0.440 4.790 4.350 0.000 0.000 0.276 99 E C -0.578 176.028 176.600 0.009 0.000 0.974 99 E CA -0.642 55.762 56.400 0.007 0.000 0.815 99 E CB 0.880 30.583 29.700 0.006 0.000 1.119 99 E HN 0.241 nan 8.360 nan 0.000 0.393 100 L N 3.458 124.686 121.223 0.009 0.000 2.275 100 L HA 0.459 4.799 4.340 0.000 0.000 0.288 100 L C -0.061 176.815 176.870 0.010 0.000 1.046 100 L CA -0.598 54.249 54.840 0.011 0.000 0.805 100 L CB 0.695 42.761 42.059 0.012 0.000 1.193 100 L HN 0.691 nan 8.230 nan 0.000 0.426 101 K N 2.493 122.899 120.400 0.011 0.000 2.512 101 K HA 0.647 4.967 4.320 0.000 0.000 0.263 101 K C -2.947 173.660 176.600 0.011 0.000 0.966 101 K CA -2.278 54.014 56.287 0.010 0.000 0.851 101 K CB 1.259 33.764 32.500 0.008 0.000 1.395 101 K HN 0.056 nan 8.250 nan 0.000 0.440 102 P HA -0.066 nan 4.420 nan 0.000 0.261 102 P C 0.605 177.911 177.300 0.010 0.000 1.173 102 P CA 1.718 64.824 63.100 0.011 0.000 0.760 102 P CB 0.282 31.987 31.700 0.008 0.000 0.783 103 G N 1.695 110.503 108.800 0.012 0.000 2.195 103 G HA2 -0.172 3.788 3.960 0.000 0.000 0.246 103 G HA3 -0.172 3.788 3.960 0.000 0.000 0.246 103 G C 0.413 175.320 174.900 0.013 0.000 0.984 103 G CA -0.053 45.054 45.100 0.012 0.000 0.633 103 G HN 0.852 nan 8.290 nan 0.000 0.525 104 A N 0.271 123.099 122.820 0.014 0.000 2.440 104 A HA 0.664 4.984 4.320 0.000 0.000 0.251 104 A C 0.684 178.278 177.584 0.017 0.000 1.089 104 A CA 0.555 52.600 52.037 0.015 0.000 0.779 104 A CB 0.248 19.257 19.000 0.015 0.000 1.022 104 A HN 0.702 nan 8.150 nan 0.000 0.492 105 R N 1.634 122.144 120.500 0.016 0.000 2.265 105 R HA 0.475 4.815 4.340 0.000 0.000 0.314 105 R C -0.513 175.798 176.300 0.019 0.000 1.053 105 R CA -0.165 55.945 56.100 0.018 0.000 0.931 105 R CB 0.501 30.809 30.300 0.015 0.000 1.024 105 R HN 0.728 nan 8.270 nan 0.000 0.457 106 V N 0.835 120.762 119.914 0.021 0.000 3.001 106 V HA 0.902 5.022 4.120 0.000 0.000 0.314 106 V C -0.613 175.492 176.094 0.018 0.000 1.099 106 V CA -1.151 61.162 62.300 0.022 0.000 0.989 106 V CB 1.833 33.671 31.823 0.026 0.000 1.040 106 V HN 0.841 nan 8.190 nan 0.000 0.434 107 A N 3.813 126.643 122.820 0.016 0.000 2.304 107 A HA 0.900 5.220 4.320 0.000 0.000 0.323 107 A C -0.661 176.926 177.584 0.006 0.000 1.195 107 A CA -0.725 51.316 52.037 0.008 0.000 0.826 107 A CB 0.807 19.809 19.000 0.004 0.000 1.184 107 A HN 0.970 nan 8.150 nan 0.000 0.496 108 L N 2.363 123.581 121.223 -0.008 0.000 2.346 108 L HA 0.417 4.757 4.340 0.000 0.000 0.274 108 L C 0.518 177.367 176.870 -0.034 0.000 1.007 108 L CA -1.017 53.810 54.840 -0.022 0.000 0.818 108 L CB 1.473 43.504 42.059 -0.046 0.000 1.284 108 L HN 0.813 nan 8.230 nan 0.000 0.424 109 N N 2.192 120.874 118.700 -0.030 0.000 2.412 109 N HA -0.093 4.647 4.740 0.000 0.000 0.258 109 N C 0.647 176.119 175.510 -0.063 0.000 1.236 109 N CA 0.426 53.452 53.050 -0.039 0.000 0.882 109 N CB 1.301 39.776 38.487 -0.020 0.000 1.066 109 N HN 0.783 nan 8.380 nan 0.000 0.465 110 Q N 2.309 122.074 119.800 -0.059 0.000 2.124 110 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 110 Q C 1.013 176.964 176.000 -0.081 0.000 0.977 110 Q CA 1.306 57.067 55.803 -0.069 0.000 0.850 110 Q CB 0.243 28.951 28.738 -0.051 0.000 0.901 110 Q HN 0.642 nan 8.270 nan 0.000 0.429 111 Q N -0.663 119.098 119.800 -0.064 0.000 2.089 111 Q HA -0.055 4.285 4.340 0.000 0.000 0.195 111 Q C 2.123 178.079 176.000 -0.072 0.000 0.963 111 Q CA 1.934 57.701 55.803 -0.060 0.000 0.834 111 Q CB -0.182 28.533 28.738 -0.039 0.000 0.906 111 Q HN 0.562 nan 8.270 nan 0.000 0.452 112 T N -2.342 112.174 114.554 -0.064 0.000 3.044 112 T HA 0.207 4.557 4.350 0.000 0.000 0.250 112 T C 1.191 175.835 174.700 -0.093 0.000 1.081 112 T CA 0.015 62.080 62.100 -0.059 0.000 1.040 112 T CB 0.100 68.954 68.868 -0.023 0.000 0.962 112 T HN 0.261 nan 8.240 nan 0.000 0.506 113 L N -0.663 120.485 121.223 -0.125 0.000 4.813 113 L HA -0.210 4.130 4.340 0.000 0.000 0.434 113 L C 0.974 177.802 176.870 -0.070 0.000 1.106 113 L CA 0.080 54.826 54.840 -0.157 0.000 0.991 113 L CB -2.682 39.186 42.059 -0.318 0.000 2.005 113 L HN 0.586 nan 8.230 nan 0.000 0.817 114 A N 0.682 123.483 122.820 -0.031 0.000 2.540 114 A HA 0.355 4.675 4.320 0.000 0.000 0.239 114 A C 0.493 178.088 177.584 0.018 0.000 1.061 114 A CA 0.043 52.084 52.037 0.006 0.000 0.758 114 A CB 0.003 19.020 19.000 0.029 0.000 0.991 114 A HN 0.287 nan 8.150 nan 0.000 0.502 115 I N 3.068 123.654 120.570 0.026 0.000 2.587 115 I HA 0.062 4.232 4.170 0.000 0.000 0.284 115 I C 1.343 177.498 176.117 0.064 0.000 1.134 115 I CA 0.163 61.483 61.300 0.035 0.000 1.410 115 I CB 0.798 38.816 38.000 0.030 0.000 1.392 115 I HN 0.622 nan 8.210 nan 0.000 0.545 116 V N 1.839 121.796 119.914 0.071 0.000 3.307 116 V HA 0.343 4.463 4.120 0.000 0.000 0.244 116 V C 0.527 176.683 176.094 0.104 0.000 1.196 116 V CA 0.219 62.593 62.300 0.123 0.000 1.132 116 V CB -0.415 31.457 31.823 0.081 0.000 0.875 116 V HN 0.795 nan 8.190 nan 0.000 0.468 117 N N -0.744 117.991 118.700 0.058 0.000 2.416 117 N HA 0.669 5.409 4.740 0.000 0.000 0.276 117 N C -1.689 173.841 175.510 0.033 0.000 1.261 117 N CA -0.662 52.416 53.050 0.046 0.000 0.790 117 N CB 2.992 41.498 38.487 0.031 0.000 1.554 117 N HN 0.023 nan 8.380 nan 0.000 0.481 118 V N 2.002 121.933 119.914 0.029 0.000 2.427 118 V HA 0.391 4.511 4.120 0.000 0.000 0.286 118 V C -0.107 175.999 176.094 0.019 0.000 1.034 118 V CA -0.575 61.738 62.300 0.022 0.000 0.893 118 V CB 1.012 32.846 31.823 0.020 0.000 0.982 118 V HN 0.434 nan 8.190 nan 0.000 0.452 119 L N 6.841 128.074 121.223 0.016 0.000 2.360 119 L HA 0.537 4.877 4.340 0.000 0.000 0.271 119 L C -1.568 175.309 176.870 0.012 0.000 1.057 119 L CA -1.614 53.233 54.840 0.013 0.000 0.803 119 L CB 1.528 43.594 42.059 0.012 0.000 1.207 119 L HN 0.499 nan 8.230 nan 0.000 0.445 120 P HA 0.000 nan 4.420 nan 0.000 0.216 120 P CA 0.000 63.105 63.100 0.009 0.000 0.800 120 P CB 0.000 31.705 31.700 0.008 0.000 0.726