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 2wg6_1_L DATA FIRST_RESID 34 DATA SEQUENCE MKQLEDKVEE LLSKNYHLEN EVARLRSAPL 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 0.000 0.000 0.988 34 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 35 K N 1.972 122.372 120.400 -0.001 0.000 2.442 35 K HA 0.008 4.328 4.320 -0.000 0.000 0.198 35 K C 2.087 178.686 176.600 -0.001 0.000 1.044 35 K CA 1.654 57.941 56.287 -0.001 0.000 0.948 35 K CB -1.768 30.731 32.500 -0.002 0.000 0.762 35 K HN 0.766 nan 8.250 nan 0.000 0.472 36 Q N 0.705 120.505 119.800 -0.000 0.000 2.325 36 Q HA -0.083 4.257 4.340 -0.000 0.000 0.211 36 Q C 2.060 178.060 176.000 0.001 0.000 0.988 36 Q CA 2.053 57.856 55.803 0.000 0.000 0.887 36 Q CB -0.850 27.888 28.738 0.000 0.000 0.915 36 Q HN 0.606 nan 8.270 nan 0.000 0.440 37 L N -1.230 119.994 121.223 0.001 0.000 2.202 37 L HA -0.017 4.323 4.340 -0.000 0.000 0.205 37 L C 2.568 179.439 176.870 0.002 0.000 1.083 37 L CA 1.071 55.912 54.840 0.002 0.000 0.790 37 L CB -0.163 41.897 42.059 0.002 0.000 0.942 37 L HN 0.457 nan 8.230 nan 0.000 0.452 38 E N 0.375 120.575 120.200 0.000 0.000 2.077 38 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 38 E C 1.630 178.230 176.600 -0.001 0.000 0.989 38 E CA 1.474 57.874 56.400 -0.001 0.000 0.800 38 E CB 0.134 29.833 29.700 -0.002 0.000 0.746 38 E HN 0.394 nan 8.360 nan 0.000 0.452 39 D N 0.179 120.579 120.400 -0.001 0.000 2.084 39 D HA -0.159 4.481 4.640 -0.000 0.000 0.194 39 D C 1.818 178.119 176.300 0.001 0.000 0.990 39 D CA 1.027 55.026 54.000 -0.001 0.000 0.826 39 D CB -0.214 40.585 40.800 -0.002 0.000 0.971 39 D HN -0.078 nan 8.370 nan 0.000 0.453 40 K N 0.781 121.183 120.400 0.002 0.000 2.074 40 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 40 K C 1.923 178.527 176.600 0.007 0.000 1.048 40 K CA 0.794 57.084 56.287 0.005 0.000 0.926 40 K CB -0.552 31.951 32.500 0.005 0.000 0.713 40 K HN -0.025 nan 8.250 nan 0.000 0.444 41 V N 0.751 120.669 119.914 0.006 0.000 2.332 41 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 41 V C 2.358 178.457 176.094 0.008 0.000 1.055 41 V CA 2.273 64.578 62.300 0.008 0.000 1.038 41 V CB -0.483 31.343 31.823 0.005 0.000 0.651 41 V HN 0.508 nan 8.190 nan 0.000 0.450 42 E N 0.055 120.257 120.200 0.003 0.000 2.051 42 E HA -0.288 4.062 4.350 -0.000 0.000 0.192 42 E C 2.289 178.893 176.600 0.007 0.000 0.991 42 E CA 1.603 58.003 56.400 -0.000 0.000 0.799 42 E CB -0.175 29.522 29.700 -0.006 0.000 0.748 42 E HN 0.702 nan 8.360 nan 0.000 0.449 43 E N 0.262 120.467 120.200 0.008 0.000 2.070 43 E HA -0.236 4.113 4.350 -0.000 0.000 0.197 43 E C 2.180 178.794 176.600 0.023 0.000 1.004 43 E CA 1.432 57.839 56.400 0.012 0.000 0.805 43 E CB -0.106 29.599 29.700 0.008 0.000 0.744 43 E HN 0.346 nan 8.360 nan 0.000 0.451 44 L N 0.356 121.594 121.223 0.024 0.000 2.156 44 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 44 L C 2.575 179.474 176.870 0.049 0.000 1.095 44 L CA 0.447 55.307 54.840 0.034 0.000 0.770 44 L CB -0.208 41.867 42.059 0.028 0.000 0.914 44 L HN 0.247 nan 8.230 nan 0.000 0.439 45 L N -1.123 120.126 121.223 0.043 0.000 2.093 45 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 45 L C 2.831 179.756 176.870 0.091 0.000 1.085 45 L CA 1.084 55.958 54.840 0.056 0.000 0.755 45 L CB -0.368 41.707 42.059 0.027 0.000 0.904 45 L HN 0.233 nan 8.230 nan 0.000 0.435 46 S N 0.105 115.848 115.700 0.071 0.000 2.348 46 S HA -0.255 4.215 4.470 -0.000 0.000 0.221 46 S C 2.056 176.749 174.600 0.155 0.000 1.033 46 S CA 1.822 60.084 58.200 0.103 0.000 1.010 46 S CB -0.047 63.185 63.200 0.055 0.000 0.891 46 S HN 0.228 nan 8.310 nan 0.000 0.442 47 K N 2.132 122.594 120.400 0.103 0.000 2.044 47 K HA -0.123 4.197 4.320 -0.000 0.000 0.210 47 K C 2.146 178.836 176.600 0.150 0.000 1.049 47 K CA 2.020 58.371 56.287 0.107 0.000 0.927 47 K CB -0.686 31.853 32.500 0.065 0.000 0.713 47 K HN 0.485 nan 8.250 nan 0.000 0.443 48 N N -0.862 117.916 118.700 0.129 0.000 2.104 48 N HA -0.226 4.514 4.740 -0.000 0.000 0.190 48 N C 1.837 177.434 175.510 0.146 0.000 1.024 48 N CA 1.576 54.697 53.050 0.120 0.000 0.853 48 N CB -0.213 38.335 38.487 0.103 0.000 1.008 48 N HN 0.316 nan 8.380 nan 0.000 0.424 49 Y N 1.059 121.393 120.300 0.058 0.000 2.181 49 Y HA -0.231 4.319 4.550 -0.000 0.000 0.288 49 Y C 2.620 178.558 175.900 0.063 0.000 1.146 49 Y CA 2.309 60.438 58.100 0.049 0.000 1.164 49 Y CB -0.895 37.593 38.460 0.046 0.000 0.982 49 Y HN 0.287 nan 8.280 nan 0.000 0.515 50 H N -0.451 118.640 119.070 0.035 0.000 2.321 50 H HA -0.152 4.404 4.556 -0.000 0.000 0.300 50 H C 2.017 177.302 175.328 -0.072 0.000 1.087 50 H CA 2.462 58.488 56.048 -0.037 0.000 1.319 50 H CB -0.460 29.320 29.762 0.030 0.000 1.379 50 H HN 0.384 nan 8.280 nan 0.000 0.501 51 L N 0.135 121.349 121.223 -0.014 0.000 2.056 51 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 51 L C 2.500 179.302 176.870 -0.113 0.000 1.078 51 L CA 1.541 56.344 54.840 -0.061 0.000 0.749 51 L CB -0.383 41.703 42.059 0.045 0.000 0.901 51 L HN 0.441 nan 8.230 nan 0.000 0.433 52 E N -0.010 120.126 120.200 -0.107 0.000 2.077 52 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 52 E C 1.913 178.393 176.600 -0.200 0.000 0.989 52 E CA 1.122 57.446 56.400 -0.127 0.000 0.800 52 E CB -0.089 29.540 29.700 -0.118 0.000 0.746 52 E HN 0.474 nan 8.360 nan 0.000 0.452 53 N N 0.944 119.453 118.700 -0.317 0.000 2.106 53 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 53 N C 1.727 177.091 175.510 -0.243 0.000 1.029 53 N CA 0.894 53.758 53.050 -0.311 0.000 0.848 53 N CB -0.319 37.929 38.487 -0.398 0.000 1.007 53 N HN 0.243 nan 8.380 nan 0.000 0.423 54 E N 0.640 120.653 120.200 -0.312 0.000 2.070 54 E HA -0.153 4.197 4.350 -0.000 0.000 0.197 54 E C 1.752 178.270 176.600 -0.135 0.000 1.004 54 E CA 1.169 57.421 56.400 -0.247 0.000 0.805 54 E CB 0.142 29.647 29.700 -0.325 0.000 0.744 54 E HN 0.032 nan 8.360 nan 0.000 0.451 55 V N 0.913 120.763 119.914 -0.106 0.000 2.358 55 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 55 V C 2.409 178.480 176.094 -0.038 0.000 1.047 55 V CA 1.648 63.924 62.300 -0.041 0.000 1.035 55 V CB -0.744 31.089 31.823 0.016 0.000 0.658 55 V HN 0.443 nan 8.190 nan 0.000 0.452 56 A N -0.074 122.707 122.820 -0.066 0.000 1.908 56 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 56 A C 2.365 179.915 177.584 -0.056 0.000 1.181 56 A CA 2.323 54.324 52.037 -0.060 0.000 0.627 56 A CB -0.533 18.417 19.000 -0.084 0.000 0.818 56 A HN 0.478 nan 8.150 nan 0.000 0.445 57 R N -0.751 119.706 120.500 -0.072 0.000 2.066 57 R HA 0.042 4.382 4.340 -0.000 0.000 0.232 57 R C 2.032 178.303 176.300 -0.047 0.000 1.131 57 R CA 1.330 57.393 56.100 -0.061 0.000 0.955 57 R CB -0.406 29.850 30.300 -0.074 0.000 0.851 57 R HN 0.543 nan 8.270 nan 0.000 0.432 58 L N -0.148 121.046 121.223 -0.047 0.000 2.191 58 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 58 L C 2.157 179.011 176.870 -0.027 0.000 1.103 58 L CA 1.297 56.115 54.840 -0.037 0.000 0.769 58 L CB -0.189 41.848 42.059 -0.036 0.000 0.908 58 L HN 0.127 nan 8.230 nan 0.000 0.438 59 R N -0.790 119.699 120.500 -0.019 0.000 2.276 59 R HA 0.063 4.403 4.340 -0.000 0.000 0.196 59 R C 1.134 177.426 176.300 -0.014 0.000 0.961 59 R CA -0.055 56.040 56.100 -0.007 0.000 1.024 59 R CB 0.182 30.488 30.300 0.010 0.000 0.940 59 R HN 0.186 nan 8.270 nan 0.000 0.480 60 S N 0.650 116.336 115.700 -0.022 0.000 2.579 60 S HA 0.334 4.804 4.470 -0.000 0.000 0.275 60 S C 0.277 174.865 174.600 -0.020 0.000 1.345 60 S CA -0.626 57.561 58.200 -0.022 0.000 1.031 60 S CB 0.961 64.145 63.200 -0.027 0.000 0.892 60 S HN 0.283 nan 8.310 nan 0.000 0.529 61 A N 4.418 127.228 122.820 -0.018 0.000 2.425 61 A HA 0.512 4.832 4.320 -0.000 0.000 0.242 61 A C -1.960 175.613 177.584 -0.017 0.000 1.077 61 A CA -1.137 50.890 52.037 -0.016 0.000 0.781 61 A CB -0.586 18.406 19.000 -0.013 0.000 1.020 61 A HN 0.817 nan 8.150 nan 0.000 0.494 62 P HA 0.461 nan 4.420 nan 0.000 0.279 62 P C -1.088 176.199 177.300 -0.021 0.000 1.239 62 P CA 0.049 63.139 63.100 -0.016 0.000 0.789 62 P CB 0.803 32.495 31.700 -0.015 0.000 0.933 63 L N 2.099 123.311 121.223 -0.019 0.000 2.370 63 L HA 0.458 4.798 4.340 -0.000 0.000 0.266 63 L C -0.047 176.810 176.870 -0.022 0.000 1.002 63 L CA -1.391 53.435 54.840 -0.023 0.000 0.818 63 L CB 2.064 44.111 42.059 -0.019 0.000 1.325 63 L HN 0.245 nan 8.230 nan 0.000 0.418 64 L N 2.289 123.494 121.223 -0.030 0.000 2.312 64 L HA 0.472 4.812 4.340 -0.000 0.000 0.281 64 L C -0.417 176.443 176.870 -0.016 0.000 1.070 64 L CA -0.056 54.769 54.840 -0.025 0.000 0.805 64 L CB 1.623 43.657 42.059 -0.042 0.000 1.174 64 L HN 0.239 nan 8.230 nan 0.000 0.434 65 V N 5.020 124.931 119.914 -0.005 0.000 2.546 65 V HA 0.805 4.925 4.120 -0.000 0.000 0.284 65 V C 0.741 176.842 176.094 0.011 0.000 1.050 65 V CA 0.211 62.512 62.300 0.002 0.000 0.981 65 V CB 0.620 32.447 31.823 0.005 0.000 0.990 65 V HN 0.992 nan 8.190 nan 0.000 0.474 66 G N 2.739 111.548 108.800 0.015 0.000 2.766 66 G HA2 0.670 4.629 3.960 -0.000 0.000 0.288 66 G HA3 0.670 4.629 3.960 -0.000 0.000 0.288 66 G C -1.694 173.222 174.900 0.026 0.000 1.408 66 G CA -0.573 44.545 45.100 0.030 0.000 0.852 66 G HN 0.529 nan 8.290 nan 0.000 0.487 67 V N 0.277 120.210 119.914 0.033 0.000 2.495 67 V HA 0.430 4.550 4.120 -0.000 0.000 0.298 67 V C 0.299 176.410 176.094 0.029 0.000 1.031 67 V CA -0.723 61.593 62.300 0.026 0.000 0.871 67 V CB 1.586 33.422 31.823 0.022 0.000 0.988 67 V HN 0.597 nan 8.190 nan 0.000 0.432 68 V N 3.547 123.475 119.914 0.023 0.000 2.740 68 V HA 0.127 4.247 4.120 -0.000 0.000 0.303 68 V C 1.256 177.362 176.094 0.020 0.000 1.054 68 V CA 1.186 63.499 62.300 0.023 0.000 1.106 68 V CB 1.338 33.171 31.823 0.017 0.000 0.957 68 V HN 1.086 nan 8.190 nan 0.000 0.486 69 S N 1.772 117.484 115.700 0.021 0.000 2.691 69 S HA 0.168 4.637 4.470 -0.000 0.000 0.241 69 S C 0.253 174.859 174.600 0.011 0.000 1.077 69 S CA 0.518 58.727 58.200 0.015 0.000 0.900 69 S CB 0.184 63.393 63.200 0.015 0.000 0.805 69 S HN 1.022 nan 8.310 nan 0.000 0.529 70 D N -0.291 120.116 120.400 0.012 0.000 2.725 70 D HA 0.261 4.901 4.640 -0.000 0.000 0.292 70 D C -1.276 175.030 176.300 0.010 0.000 1.288 70 D CA -0.617 53.388 54.000 0.009 0.000 0.784 70 D CB 0.586 41.389 40.800 0.005 0.000 1.308 70 D HN 0.227 nan 8.370 nan 0.000 0.429 71 I N 0.295 120.870 120.570 0.007 0.000 2.646 71 I HA 0.436 4.606 4.170 -0.000 0.000 0.299 71 I C -0.064 176.056 176.117 0.005 0.000 1.036 71 I CA -0.895 60.410 61.300 0.007 0.000 1.074 71 I CB 2.013 40.017 38.000 0.005 0.000 1.258 71 I HN 0.319 nan 8.210 nan 0.000 0.430 72 L N 2.362 123.588 121.223 0.005 0.000 2.332 72 L HA 0.451 4.791 4.340 -0.000 0.000 0.269 72 L C 1.654 178.526 176.870 0.002 0.000 1.016 72 L CA -0.409 54.433 54.840 0.004 0.000 0.809 72 L CB 1.341 43.403 42.059 0.005 0.000 1.280 72 L HN 0.837 nan 8.230 nan 0.000 0.447 73 E N 1.045 121.246 120.200 0.001 0.000 2.086 73 E HA -0.280 4.070 4.350 -0.000 0.000 0.200 73 E C 1.190 177.790 176.600 -0.001 0.000 1.012 73 E CA 2.018 58.419 56.400 0.000 0.000 0.812 73 E CB -0.860 28.840 29.700 0.000 0.000 0.743 73 E HN 0.891 nan 8.360 nan 0.000 0.453 74 D N -1.963 118.437 120.400 -0.001 0.000 2.363 74 D HA 0.269 4.909 4.640 -0.000 0.000 0.226 74 D C 1.403 177.701 176.300 -0.004 0.000 1.020 74 D CA 0.992 54.991 54.000 -0.002 0.000 0.892 74 D CB -0.065 40.733 40.800 -0.002 0.000 0.900 74 D HN 0.990 nan 8.370 nan 0.000 0.531 75 G N 0.065 108.863 108.800 -0.003 0.000 2.175 75 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.244 75 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.244 75 G C 0.314 175.211 174.900 -0.004 0.000 0.982 75 G CA -0.123 44.975 45.100 -0.005 0.000 0.641 75 G HN 0.467 nan 8.290 nan 0.000 0.527 76 R N -0.533 119.966 120.500 -0.000 0.000 2.560 76 R HA 0.629 4.969 4.340 -0.000 0.000 0.270 76 R C -0.042 176.264 176.300 0.009 0.000 1.074 76 R CA -0.298 55.804 56.100 0.004 0.000 1.140 76 R CB 1.377 31.681 30.300 0.008 0.000 1.073 76 R HN 0.107 nan 8.270 nan 0.000 0.527 77 V N 1.693 121.616 119.914 0.015 0.000 2.680 77 V HA 0.308 4.428 4.120 -0.000 0.000 0.309 77 V C -0.377 175.738 176.094 0.035 0.000 1.052 77 V CA -0.916 61.396 62.300 0.020 0.000 0.908 77 V CB 2.150 33.983 31.823 0.016 0.000 1.001 77 V HN 0.411 nan 8.190 nan 0.000 0.431 78 V N 4.776 124.710 119.914 0.033 0.000 2.407 78 V HA 0.588 4.708 4.120 -0.000 0.000 0.278 78 V C -0.082 176.044 176.094 0.052 0.000 1.037 78 V CA -0.324 62.003 62.300 0.045 0.000 0.900 78 V CB 1.605 33.443 31.823 0.025 0.000 0.983 78 V HN 0.768 nan 8.190 nan 0.000 0.459 79 V N 2.461 122.427 119.914 0.086 0.000 2.823 79 V HA 0.678 4.798 4.120 -0.000 0.000 0.312 79 V C -0.606 175.558 176.094 0.117 0.000 1.072 79 V CA -1.072 61.282 62.300 0.090 0.000 0.937 79 V CB 1.924 33.800 31.823 0.090 0.000 1.013 79 V HN 0.806 nan 8.190 nan 0.000 0.430 80 K N 3.085 123.536 120.400 0.085 0.000 2.263 80 K HA 0.544 4.864 4.320 -0.000 0.000 0.272 80 K C 0.261 176.927 176.600 0.110 0.000 1.033 80 K CA -0.131 56.207 56.287 0.085 0.000 0.884 80 K CB 1.223 33.748 32.500 0.041 0.000 1.107 80 K HN 1.120 nan 8.250 nan 0.000 0.460 81 S N 2.027 117.834 115.700 0.179 0.000 2.580 81 S HA 0.002 4.472 4.470 -0.000 0.000 0.274 81 S C 1.200 175.857 174.600 0.095 0.000 1.329 81 S CA -0.279 58.009 58.200 0.146 0.000 1.036 81 S CB 1.514 64.840 63.200 0.211 0.000 0.919 81 S HN 0.689 nan 8.310 nan 0.000 0.515 82 S N 0.614 116.350 115.700 0.060 0.000 2.469 82 S HA -0.147 4.323 4.470 -0.000 0.000 0.238 82 S C 1.697 176.326 174.600 0.048 0.000 0.998 82 S CA 1.077 59.303 58.200 0.043 0.000 0.957 82 S CB -1.474 61.742 63.200 0.027 0.000 0.764 82 S HN 1.060 nan 8.310 nan 0.000 0.514 83 T N -2.631 111.964 114.554 0.069 0.000 3.163 83 T HA 0.446 4.796 4.350 -0.000 0.000 0.260 83 T C 1.555 176.301 174.700 0.077 0.000 1.156 83 T CA 1.062 63.205 62.100 0.072 0.000 1.072 83 T CB -0.441 68.478 68.868 0.085 0.000 0.937 83 T HN 1.002 nan 8.240 nan 0.000 0.528 84 G N 1.364 110.209 108.800 0.075 0.000 2.953 84 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.201 84 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.201 84 G C -2.447 172.468 174.900 0.025 0.000 1.501 84 G CA -0.332 44.794 45.100 0.044 0.000 1.094 84 G HN 0.642 nan 8.290 nan 0.000 0.555 85 P HA 0.492 nan 4.420 nan 0.000 0.274 85 P C -0.530 176.658 177.300 -0.187 0.000 1.256 85 P CA 0.004 63.009 63.100 -0.158 0.000 0.795 85 P CB 0.592 32.079 31.700 -0.356 0.000 1.038 86 K N 0.620 120.801 120.400 -0.364 0.000 2.182 86 K HA 0.594 4.914 4.320 -0.000 0.000 0.262 86 K C -0.849 175.459 176.600 -0.486 0.000 0.957 86 K CA -0.300 55.848 56.287 -0.231 0.000 0.842 86 K CB 0.852 33.279 32.500 -0.121 0.000 1.099 86 K HN 0.342 nan 8.250 nan 0.000 0.438 87 F N 0.256 120.204 119.950 -0.004 0.000 2.603 87 F HA 0.382 4.909 4.527 0.000 0.000 0.317 87 F C -0.338 175.459 175.800 -0.005 0.000 1.066 87 F CA -1.151 56.846 58.000 -0.004 0.000 0.941 87 F CB 1.553 40.550 39.000 -0.004 0.000 1.291 87 F HN 0.015 nan 8.300 nan 0.000 0.472 88 V N 3.279 123.311 119.914 0.195 0.000 2.347 88 V HA 0.626 4.746 4.120 -0.000 0.000 0.280 88 V C -0.547 175.608 176.094 0.102 0.000 1.021 88 V CA -0.648 61.716 62.300 0.108 0.000 0.847 88 V CB 1.220 33.080 31.823 0.062 0.000 0.990 88 V HN 0.626 nan 8.190 nan 0.000 0.444 89 V N 2.442 122.398 119.914 0.070 0.000 3.001 89 V HA 0.737 4.857 4.120 -0.000 0.000 0.314 89 V C -0.249 175.852 176.094 0.011 0.000 1.099 89 V CA -0.799 61.522 62.300 0.034 0.000 0.989 89 V CB 2.201 34.036 31.823 0.019 0.000 1.040 89 V HN 0.642 nan 8.190 nan 0.000 0.434 90 N N 0.962 119.658 118.700 -0.006 0.000 2.418 90 N HA 0.679 5.419 4.740 -0.000 0.000 0.283 90 N C -0.236 175.260 175.510 -0.023 0.000 1.267 90 N CA 0.555 53.596 53.050 -0.016 0.000 0.975 90 N CB 1.694 40.167 38.487 -0.024 0.000 1.167 90 N HN 1.223 nan 8.380 nan 0.000 0.581 91 T N -3.264 111.269 114.554 -0.034 0.000 2.883 91 T HA 0.383 4.733 4.350 -0.000 0.000 0.301 91 T C -0.424 174.239 174.700 -0.062 0.000 1.158 91 T CA -0.892 61.186 62.100 -0.037 0.000 1.007 91 T CB 0.928 69.778 68.868 -0.030 0.000 1.186 91 T HN 0.330 nan 8.240 nan 0.000 0.499 92 S N 0.746 116.410 115.700 -0.060 0.000 2.549 92 S HA 0.106 4.576 4.470 -0.000 0.000 0.279 92 S C 1.530 176.036 174.600 -0.157 0.000 1.321 92 S CA -0.096 58.041 58.200 -0.106 0.000 1.054 92 S CB 0.608 63.786 63.200 -0.037 0.000 0.899 92 S HN 0.917 nan 8.310 nan 0.000 0.497 93 Q N 3.510 123.121 119.800 -0.316 0.000 2.364 93 Q HA -0.137 4.202 4.340 -0.000 0.000 0.209 93 Q C 0.023 175.879 176.000 -0.241 0.000 0.977 93 Q CA 1.523 57.134 55.803 -0.320 0.000 0.885 93 Q CB -0.403 28.088 28.738 -0.411 0.000 0.941 93 Q HN 0.914 nan 8.270 nan 0.000 0.464 94 Y N 0.518 120.813 120.300 -0.008 0.000 2.470 94 Y HA 0.382 4.932 4.550 -0.000 0.000 0.302 94 Y C 0.441 176.337 175.900 -0.007 0.000 1.194 94 Y CA -0.804 57.292 58.100 -0.008 0.000 1.271 94 Y CB 0.023 38.477 38.460 -0.010 0.000 1.092 94 Y HN 0.067 nan 8.280 nan 0.000 0.513 95 I N 0.338 120.959 120.570 0.085 0.000 2.488 95 I HA 0.130 4.300 4.170 -0.000 0.000 0.299 95 I C 0.102 176.244 176.117 0.041 0.000 0.984 95 I CA -0.845 60.489 61.300 0.055 0.000 1.250 95 I CB 1.133 39.148 38.000 0.026 0.000 1.389 95 I HN -0.069 nan 8.210 nan 0.000 0.488 96 N N 3.949 122.670 118.700 0.034 0.000 2.415 96 N HA 0.139 4.879 4.740 -0.000 0.000 0.250 96 N C 0.973 176.493 175.510 0.017 0.000 1.127 96 N CA 0.553 53.618 53.050 0.026 0.000 0.945 96 N CB 0.979 39.479 38.487 0.023 0.000 1.196 96 N HN 0.680 nan 8.380 nan 0.000 0.499 97 E N 2.491 122.698 120.200 0.013 0.000 2.114 97 E HA -0.318 4.032 4.350 -0.000 0.000 0.199 97 E C 1.786 178.391 176.600 0.008 0.000 1.008 97 E CA 2.256 58.661 56.400 0.008 0.000 0.810 97 E CB -1.620 28.083 29.700 0.005 0.000 0.739 97 E HN 0.824 nan 8.360 nan 0.000 0.456 98 E N 0.908 121.113 120.200 0.009 0.000 2.169 98 E HA -0.310 4.040 4.350 -0.000 0.000 0.202 98 E C 1.889 178.494 176.600 0.008 0.000 1.016 98 E CA 1.792 58.197 56.400 0.008 0.000 0.817 98 E CB -0.786 28.919 29.700 0.009 0.000 0.736 98 E HN 0.878 nan 8.360 nan 0.000 0.462 99 E N -0.832 119.373 120.200 0.009 0.000 2.442 99 E HA 0.225 4.575 4.350 -0.000 0.000 0.195 99 E C 0.551 177.157 176.600 0.009 0.000 1.030 99 E CA -0.279 56.126 56.400 0.009 0.000 0.869 99 E CB 0.171 29.878 29.700 0.010 0.000 0.857 99 E HN 0.420 nan 8.360 nan 0.000 0.505 100 L N 3.521 124.749 121.223 0.008 0.000 2.448 100 L HA 0.109 4.449 4.340 -0.000 0.000 0.278 100 L C 0.034 176.908 176.870 0.007 0.000 1.201 100 L CA 0.138 54.983 54.840 0.008 0.000 1.036 100 L CB -0.370 41.693 42.059 0.006 0.000 1.325 100 L HN 0.058 nan 8.230 nan 0.000 0.441 101 K N 2.662 123.066 120.400 0.008 0.000 2.532 101 K HA 0.588 4.908 4.320 -0.000 0.000 0.265 101 K C -3.007 173.598 176.600 0.008 0.000 0.948 101 K CA -2.219 54.072 56.287 0.007 0.000 0.842 101 K CB 1.578 34.082 32.500 0.006 0.000 1.392 101 K HN -0.151 nan 8.250 nan 0.000 0.436 102 P HA -0.102 nan 4.420 nan 0.000 0.261 102 P C 0.711 178.016 177.300 0.008 0.000 1.158 102 P CA 2.217 65.321 63.100 0.008 0.000 0.758 102 P CB 0.237 31.941 31.700 0.006 0.000 0.763 103 G N 2.164 110.969 108.800 0.009 0.000 2.241 103 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.244 103 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.244 103 G C 0.444 175.349 174.900 0.009 0.000 0.998 103 G CA -0.019 45.086 45.100 0.009 0.000 0.621 103 G HN 0.861 nan 8.290 nan 0.000 0.519 104 A N 0.875 123.700 122.820 0.010 0.000 2.522 104 A HA 0.569 4.889 4.320 -0.000 0.000 0.256 104 A C 0.791 178.382 177.584 0.011 0.000 1.086 104 A CA 0.710 52.753 52.037 0.010 0.000 0.763 104 A CB 0.033 19.039 19.000 0.010 0.000 1.024 104 A HN 0.654 nan 8.150 nan 0.000 0.502 105 R N 1.683 122.189 120.500 0.010 0.000 2.442 105 R HA 0.396 4.736 4.340 -0.000 0.000 0.291 105 R C -0.214 176.091 176.300 0.009 0.000 1.069 105 R CA 0.136 56.242 56.100 0.010 0.000 1.022 105 R CB 0.354 30.659 30.300 0.008 0.000 0.976 105 R HN 0.707 nan 8.270 nan 0.000 0.443 106 V N 0.373 120.293 119.914 0.010 0.000 3.074 106 V HA 0.876 4.996 4.120 -0.000 0.000 0.314 106 V C -0.748 175.348 176.094 0.003 0.000 1.117 106 V CA -1.232 61.072 62.300 0.007 0.000 1.014 106 V CB 1.922 33.749 31.823 0.008 0.000 1.057 106 V HN 0.823 nan 8.190 nan 0.000 0.438 107 A N 3.003 125.822 122.820 -0.001 0.000 2.303 107 A HA 0.874 5.194 4.320 -0.000 0.000 0.320 107 A C -0.709 176.866 177.584 -0.015 0.000 1.192 107 A CA -0.639 51.393 52.037 -0.007 0.000 0.821 107 A CB 0.654 19.651 19.000 -0.005 0.000 1.188 107 A HN 0.911 nan 8.150 nan 0.000 0.492 108 L N 2.756 123.962 121.223 -0.027 0.000 2.329 108 L HA 0.397 4.737 4.340 -0.000 0.000 0.279 108 L C 0.535 177.372 176.870 -0.054 0.000 1.014 108 L CA -0.980 53.833 54.840 -0.046 0.000 0.814 108 L CB 1.476 43.495 42.059 -0.067 0.000 1.257 108 L HN 0.818 nan 8.230 nan 0.000 0.424 109 N N 2.109 120.774 118.700 -0.058 0.000 2.454 109 N HA -0.027 4.713 4.740 -0.000 0.000 0.254 109 N C 0.407 175.865 175.510 -0.086 0.000 1.228 109 N CA 0.364 53.377 53.050 -0.062 0.000 0.900 109 N CB 1.265 39.717 38.487 -0.057 0.000 1.089 109 N HN 0.712 nan 8.380 nan 0.000 0.449 110 Q N 1.644 121.398 119.800 -0.075 0.000 2.269 110 Q HA -0.092 4.248 4.340 -0.000 0.000 0.201 110 Q C 1.127 177.066 176.000 -0.102 0.000 0.946 110 Q CA 0.968 56.718 55.803 -0.088 0.000 0.877 110 Q CB 0.244 28.946 28.738 -0.060 0.000 0.963 110 Q HN 0.616 nan 8.270 nan 0.000 0.472 111 Q N -0.639 119.110 119.800 -0.084 0.000 2.062 111 Q HA -0.070 4.270 4.340 -0.000 0.000 0.196 111 Q C 1.959 177.898 176.000 -0.102 0.000 0.967 111 Q CA 1.930 57.686 55.803 -0.078 0.000 0.832 111 Q CB 0.144 28.851 28.738 -0.053 0.000 0.899 111 Q HN 0.459 nan 8.270 nan 0.000 0.442 112 T N -3.373 111.119 114.554 -0.104 0.000 2.990 112 T HA 0.240 4.590 4.350 -0.000 0.000 0.250 112 T C 0.780 175.389 174.700 -0.152 0.000 1.041 112 T CA 0.094 62.130 62.100 -0.106 0.000 1.010 112 T CB 0.240 69.066 68.868 -0.069 0.000 1.003 112 T HN 0.254 nan 8.240 nan 0.000 0.499 113 L N -0.443 120.673 121.223 -0.178 0.000 4.696 113 L HA -0.184 4.156 4.340 -0.000 0.000 0.425 113 L C 0.915 177.717 176.870 -0.113 0.000 1.115 113 L CA -0.041 54.676 54.840 -0.204 0.000 0.996 113 L CB -2.732 39.087 42.059 -0.400 0.000 2.077 113 L HN 0.578 nan 8.230 nan 0.000 0.792 114 A N 0.769 123.541 122.820 -0.081 0.000 2.584 114 A HA 0.266 4.586 4.320 -0.000 0.000 0.239 114 A C 0.552 178.111 177.584 -0.042 0.000 1.043 114 A CA 0.274 52.281 52.037 -0.052 0.000 0.756 114 A CB -0.065 18.907 19.000 -0.047 0.000 0.963 114 A HN 0.318 nan 8.150 nan 0.000 0.511 115 I N 3.595 124.148 120.570 -0.028 0.000 2.505 115 I HA 0.024 4.194 4.170 -0.000 0.000 0.287 115 I C 1.028 177.136 176.117 -0.014 0.000 1.104 115 I CA -0.103 61.187 61.300 -0.017 0.000 1.387 115 I CB 0.798 38.793 38.000 -0.008 0.000 1.404 115 I HN 0.482 nan 8.210 nan 0.000 0.528 116 V N 5.765 125.673 119.914 -0.009 0.000 2.795 116 V HA 0.122 4.242 4.120 -0.000 0.000 0.243 116 V C 0.516 176.621 176.094 0.018 0.000 1.069 116 V CA 1.060 63.362 62.300 0.003 0.000 1.089 116 V CB -0.253 31.569 31.823 -0.002 0.000 0.756 116 V HN 0.747 nan 8.190 nan 0.000 0.471 117 N N -0.997 117.710 118.700 0.012 0.000 2.331 117 N HA 0.398 5.138 4.740 -0.000 0.000 0.280 117 N C -1.220 174.296 175.510 0.011 0.000 1.155 117 N CA -0.267 52.793 53.050 0.016 0.000 0.822 117 N CB 2.865 41.359 38.487 0.012 0.000 1.619 117 N HN -0.115 nan 8.380 nan 0.000 0.476 118 V N 1.993 121.914 119.914 0.013 0.000 2.546 118 V HA 0.336 4.456 4.120 -0.000 0.000 0.284 118 V C 0.200 176.299 176.094 0.009 0.000 1.050 118 V CA -0.555 61.751 62.300 0.010 0.000 0.981 118 V CB 1.024 32.854 31.823 0.011 0.000 0.990 118 V HN 0.423 nan 8.190 nan 0.000 0.474 119 L N 6.834 128.061 121.223 0.007 0.000 2.387 119 L HA 0.612 4.952 4.340 -0.000 0.000 0.266 119 L C -1.501 175.372 176.870 0.006 0.000 1.059 119 L CA -1.857 52.986 54.840 0.005 0.000 0.801 119 L CB 0.501 42.563 42.059 0.004 0.000 1.223 119 L HN 0.493 nan 8.230 nan 0.000 0.456 120 P HA 0.000 nan 4.420 nan 0.000 0.216 120 P CA 0.000 63.103 63.100 0.004 0.000 0.800 120 P CB 0.000 31.702 31.700 0.003 0.000 0.726