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 2wul_1_A DATA FIRST_RESID 41 DATA SEQUENCE SAEQLDALVK KDKVVVFLKG TPEQPQCGFS NAVVQILRLH GVRDYAAYNV DATA SEQUENCE LDDPELRQGI KDYSNWPTIP QVYLNGEFVG GCDILLQMHQ NGDLVEELKK DATA SEQUENCE LGIHSALLD 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 41 S HA 0.000 nan 4.470 nan 0.000 0.327 41 S C 0.000 174.569 174.600 -0.052 0.000 1.055 41 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 41 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 42 A N 2.387 125.209 122.820 0.003 0.000 1.908 42 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 42 A C 2.094 179.670 177.584 -0.012 0.000 1.181 42 A CA 2.539 54.612 52.037 0.060 0.000 0.627 42 A CB -1.413 17.668 19.000 0.134 0.000 0.818 42 A HN 1.116 nan 8.150 nan 0.000 0.445 43 E N -1.573 118.620 120.200 -0.013 0.000 2.021 43 E HA -0.279 4.071 4.350 -0.000 0.000 0.200 43 E C 2.362 178.918 176.600 -0.074 0.000 1.015 43 E CA 3.197 59.582 56.400 -0.026 0.000 0.824 43 E CB -1.562 28.128 29.700 -0.017 0.000 0.762 43 E HN 1.014 nan 8.360 nan 0.000 0.454 44 Q N 0.060 119.805 119.800 -0.091 0.000 2.124 44 Q HA 0.120 4.460 4.340 -0.000 0.000 0.202 44 Q C 2.501 178.385 176.000 -0.194 0.000 0.977 44 Q CA 1.621 57.353 55.803 -0.118 0.000 0.850 44 Q CB -0.657 28.020 28.738 -0.101 0.000 0.901 44 Q HN 0.677 nan 8.270 nan 0.000 0.429 45 L N -0.099 120.958 121.223 -0.277 0.000 2.072 45 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 45 L C 2.517 179.033 176.870 -0.590 0.000 1.079 45 L CA 1.447 56.003 54.840 -0.475 0.000 0.752 45 L CB -0.317 41.343 42.059 -0.664 0.000 0.906 45 L HN 0.438 nan 8.230 nan 0.000 0.436 46 D N 0.221 120.316 120.400 -0.508 0.000 2.133 46 D HA -0.224 4.416 4.640 -0.000 0.000 0.195 46 D C 2.134 178.357 176.300 -0.128 0.000 0.997 46 D CA 1.516 55.378 54.000 -0.230 0.000 0.840 46 D CB 0.132 40.946 40.800 0.023 0.000 0.947 46 D HN 0.284 nan 8.370 nan 0.000 0.452 47 A N -0.263 122.486 122.820 -0.119 0.000 1.972 47 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 47 A C 2.370 179.904 177.584 -0.084 0.000 1.169 47 A CA 0.907 52.900 52.037 -0.074 0.000 0.635 47 A CB -0.634 18.328 19.000 -0.063 0.000 0.810 47 A HN 0.343 nan 8.150 nan 0.000 0.446 48 L N -0.144 120.988 121.223 -0.151 0.000 2.072 48 L HA -0.118 4.222 4.340 -0.000 0.000 0.205 48 L C 2.557 179.389 176.870 -0.063 0.000 1.079 48 L CA 1.479 56.232 54.840 -0.145 0.000 0.752 48 L CB -0.485 41.389 42.059 -0.307 0.000 0.906 48 L HN 0.442 nan 8.230 nan 0.000 0.436 49 V N -3.429 116.412 119.914 -0.120 0.000 3.217 49 V HA -0.096 4.024 4.120 -0.000 0.000 0.264 49 V C 1.746 177.865 176.094 0.042 0.000 1.135 49 V CA 1.168 63.425 62.300 -0.071 0.000 1.142 49 V CB -0.559 31.086 31.823 -0.296 0.000 0.754 49 V HN 0.365 nan 8.190 nan 0.000 0.484 50 K N -0.147 120.270 120.400 0.029 0.000 2.355 50 K HA 0.239 4.559 4.320 -0.000 0.000 0.198 50 K C 1.939 178.566 176.600 0.046 0.000 1.039 50 K CA -0.041 56.279 56.287 0.055 0.000 1.075 50 K CB 0.234 32.764 32.500 0.050 0.000 0.870 50 K HN 0.390 nan 8.250 nan 0.000 0.540 51 K N 0.852 121.276 120.400 0.040 0.000 2.103 51 K HA -0.032 4.288 4.320 -0.000 0.000 0.204 51 K C -0.186 176.444 176.600 0.050 0.000 1.052 51 K CA 1.076 57.388 56.287 0.041 0.000 0.945 51 K CB 0.414 32.942 32.500 0.047 0.000 0.722 51 K HN 0.097 nan 8.250 nan 0.000 0.443 52 D N -1.463 118.976 120.400 0.065 0.000 2.547 52 D HA 0.039 4.679 4.640 -0.000 0.000 0.231 52 D C 0.185 176.532 176.300 0.078 0.000 1.099 52 D CA -0.320 53.719 54.000 0.065 0.000 0.901 52 D CB 2.255 43.094 40.800 0.064 0.000 1.478 52 D HN -0.283 nan 8.370 nan 0.000 0.471 53 K N -0.301 120.141 120.400 0.070 0.000 2.097 53 K HA 0.049 4.369 4.320 -0.000 0.000 0.206 53 K C 0.820 177.468 176.600 0.080 0.000 1.049 53 K CA 0.622 56.951 56.287 0.069 0.000 0.933 53 K CB -0.021 32.512 32.500 0.054 0.000 0.717 53 K HN 0.352 nan 8.250 nan 0.000 0.442 54 V N 1.351 121.320 119.914 0.091 0.000 2.407 54 V HA 0.441 4.561 4.120 -0.000 0.000 0.291 54 V C -0.772 175.400 176.094 0.129 0.000 1.018 54 V CA -0.868 61.485 62.300 0.087 0.000 0.842 54 V CB 1.730 33.583 31.823 0.049 0.000 0.996 54 V HN -0.002 nan 8.190 nan 0.000 0.426 55 V N 5.766 125.771 119.914 0.151 0.000 2.531 55 V HA 0.647 4.767 4.120 -0.000 0.000 0.301 55 V C -0.269 175.927 176.094 0.171 0.000 1.034 55 V CA -0.665 61.725 62.300 0.149 0.000 0.865 55 V CB 2.082 34.006 31.823 0.168 0.000 0.995 55 V HN 0.752 nan 8.190 nan 0.000 0.424 56 V N 1.839 121.782 119.914 0.048 0.000 2.680 56 V HA 0.765 4.885 4.120 -0.000 0.000 0.309 56 V C -1.202 174.840 176.094 -0.086 0.000 1.052 56 V CA -0.702 61.653 62.300 0.091 0.000 0.908 56 V CB 1.930 33.783 31.823 0.052 0.000 1.001 56 V HN 0.533 nan 8.190 nan 0.000 0.431 57 F N 4.486 124.588 119.950 0.253 0.000 2.444 57 F HA 0.826 5.351 4.527 -0.003 0.000 0.342 57 F C -0.028 175.893 175.800 0.202 0.000 1.121 57 F CA -0.541 57.604 58.000 0.242 0.000 0.997 57 F CB 1.765 40.910 39.000 0.241 0.000 1.130 57 F HN 0.411 nan 8.300 nan 0.000 0.454 58 L N 2.342 123.739 121.223 0.289 0.000 2.350 58 L HA 0.526 4.866 4.340 -0.000 0.000 0.260 58 L C -0.632 176.355 176.870 0.196 0.000 1.015 58 L CA -1.292 53.680 54.840 0.220 0.000 0.821 58 L CB 2.329 44.480 42.059 0.153 0.000 1.370 58 L HN 0.387 nan 8.230 nan 0.000 0.416 59 K N 1.410 121.914 120.400 0.174 0.000 2.273 59 K HA 0.544 4.864 4.320 -0.000 0.000 0.287 59 K C 0.280 176.943 176.600 0.104 0.000 1.089 59 K CA 0.322 56.690 56.287 0.136 0.000 0.909 59 K CB 0.719 33.299 32.500 0.133 0.000 1.123 59 K HN 0.811 nan 8.250 nan 0.000 0.473 60 G N 1.515 110.368 108.800 0.088 0.000 2.500 60 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.209 60 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.209 60 G C -0.524 174.409 174.900 0.054 0.000 1.283 60 G CA -0.479 44.659 45.100 0.062 0.000 0.960 60 G HN 0.613 nan 8.290 nan 0.000 0.528 61 T N -2.258 112.317 114.554 0.035 0.000 2.916 61 T HA 0.750 5.099 4.350 -0.000 0.000 0.292 61 T C -1.930 172.784 174.700 0.023 0.000 1.064 61 T CA -0.863 61.244 62.100 0.013 0.000 1.011 61 T CB 2.673 71.534 68.868 -0.012 0.000 1.152 61 T HN 0.330 nan 8.240 nan 0.000 0.510 62 P HA -0.023 nan 4.420 nan 0.000 0.219 62 P C 1.005 178.317 177.300 0.020 0.000 1.146 62 P CA 0.955 64.084 63.100 0.048 0.000 0.808 62 P CB 0.111 31.833 31.700 0.037 0.000 0.779 63 E N -0.735 119.460 120.200 -0.008 0.000 2.047 63 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 63 E C 1.524 178.125 176.600 0.002 0.000 0.987 63 E CA 1.493 57.887 56.400 -0.010 0.000 0.799 63 E CB -0.551 29.135 29.700 -0.024 0.000 0.752 63 E HN 0.212 nan 8.360 nan 0.000 0.449 64 Q N 0.677 120.481 119.800 0.006 0.000 2.786 64 Q HA 0.378 4.718 4.340 -0.000 0.000 0.240 64 Q C -2.823 173.189 176.000 0.020 0.000 0.928 64 Q CA -1.904 53.905 55.803 0.011 0.000 0.721 64 Q CB 0.699 29.441 28.738 0.007 0.000 1.318 64 Q HN -0.039 nan 8.270 nan 0.000 0.474 65 P HA 0.299 nan 4.420 nan 0.000 0.277 65 P C -0.179 177.139 177.300 0.030 0.000 1.240 65 P CA -0.239 62.884 63.100 0.038 0.000 0.798 65 P CB 1.201 32.928 31.700 0.046 0.000 0.979 66 Q N -0.200 119.623 119.800 0.039 0.000 2.172 66 Q HA 0.255 4.595 4.340 -0.000 0.000 0.217 66 Q C -0.367 175.645 176.000 0.020 0.000 0.832 66 Q CA 0.144 55.965 55.803 0.029 0.000 1.010 66 Q CB 0.208 28.969 28.738 0.039 0.000 1.133 66 Q HN 0.453 nan 8.270 nan 0.000 0.489 67 C N -2.124 117.184 119.300 0.014 0.000 3.199 67 C HA 0.519 4.979 4.460 -0.000 0.000 0.392 67 C C 1.836 176.794 174.990 -0.054 0.000 1.050 67 C CA -0.141 58.865 59.018 -0.021 0.000 1.222 67 C CB 1.019 28.790 27.740 0.052 0.000 1.595 67 C HN 0.546 nan 8.230 nan 0.000 0.560 68 G N 2.369 111.060 108.800 -0.183 0.000 2.469 68 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.219 68 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.219 68 G C 0.934 175.781 174.900 -0.089 0.000 1.150 68 G CA 1.613 46.596 45.100 -0.196 0.000 0.763 68 G HN 0.741 nan 8.290 nan 0.000 0.561 69 F N 1.581 121.562 119.950 0.052 0.000 2.146 69 F HA 0.014 4.541 4.527 -0.001 0.000 0.298 69 F C 3.046 178.889 175.800 0.070 0.000 1.096 69 F CA 1.151 59.190 58.000 0.065 0.000 1.275 69 F CB -0.816 38.235 39.000 0.084 0.000 1.008 69 F HN 0.079 nan 8.300 nan 0.000 0.480 70 S N -0.215 115.640 115.700 0.259 0.000 2.383 70 S HA -0.192 4.278 4.470 -0.000 0.000 0.227 70 S C 1.854 176.523 174.600 0.115 0.000 1.026 70 S CA 1.252 59.559 58.200 0.178 0.000 0.981 70 S CB -0.544 62.753 63.200 0.161 0.000 0.818 70 S HN 0.382 nan 8.310 nan 0.000 0.472 71 N N 1.778 120.527 118.700 0.082 0.000 2.223 71 N HA -0.026 4.714 4.740 -0.000 0.000 0.185 71 N C 1.553 177.090 175.510 0.044 0.000 1.016 71 N CA 1.256 54.336 53.050 0.050 0.000 0.863 71 N CB -0.335 38.164 38.487 0.020 0.000 0.983 71 N HN 0.337 nan 8.380 nan 0.000 0.429 72 A N -0.239 122.619 122.820 0.063 0.000 1.930 72 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 72 A C 2.370 179.967 177.584 0.022 0.000 1.175 72 A CA 1.373 53.439 52.037 0.048 0.000 0.627 72 A CB -0.815 18.240 19.000 0.092 0.000 0.815 72 A HN 0.170 nan 8.150 nan 0.000 0.443 73 V N -0.366 119.572 119.914 0.040 0.000 2.295 73 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 73 V C 2.583 178.655 176.094 -0.036 0.000 1.049 73 V CA 2.054 64.351 62.300 -0.006 0.000 1.024 73 V CB -0.701 31.131 31.823 0.016 0.000 0.648 73 V HN 0.377 nan 8.190 nan 0.000 0.447 74 V N -0.561 119.358 119.914 0.010 0.000 2.407 74 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 74 V C 2.570 178.678 176.094 0.023 0.000 1.055 74 V CA 1.709 64.031 62.300 0.035 0.000 1.049 74 V CB -0.618 31.253 31.823 0.080 0.000 0.662 74 V HN 0.519 nan 8.190 nan 0.000 0.455 75 Q N -0.606 119.197 119.800 0.005 0.000 2.119 75 Q HA -0.038 4.302 4.340 -0.000 0.000 0.201 75 Q C 2.201 178.181 176.000 -0.033 0.000 0.972 75 Q CA 1.531 57.329 55.803 -0.009 0.000 0.847 75 Q CB -0.292 28.435 28.738 -0.018 0.000 0.903 75 Q HN 0.596 nan 8.270 nan 0.000 0.433 76 I N 0.514 121.047 120.570 -0.063 0.000 2.090 76 I HA -0.315 3.855 4.170 -0.000 0.000 0.236 76 I C 2.296 178.449 176.117 0.061 0.000 1.064 76 I CA 1.010 62.265 61.300 -0.075 0.000 1.324 76 I CB -0.469 37.462 38.000 -0.114 0.000 1.044 76 I HN 0.131 nan 8.210 nan 0.000 0.399 77 L N 0.516 121.725 121.223 -0.023 0.000 2.103 77 L HA -0.356 3.983 4.340 -0.000 0.000 0.215 77 L C 3.221 180.142 176.870 0.085 0.000 1.080 77 L CA 2.120 56.941 54.840 -0.032 0.000 0.764 77 L CB -1.085 40.828 42.059 -0.242 0.000 0.890 77 L HN 0.346 nan 8.230 nan 0.000 0.435 78 R N 0.459 121.004 120.500 0.075 0.000 2.066 78 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 78 R C 2.004 178.341 176.300 0.062 0.000 1.131 78 R CA 1.642 57.790 56.100 0.080 0.000 0.955 78 R CB -1.587 28.748 30.300 0.057 0.000 0.851 78 R HN 0.377 nan 8.270 nan 0.000 0.432 79 L N 0.034 121.278 121.223 0.036 0.000 2.187 79 L HA -0.160 4.180 4.340 -0.000 0.000 0.213 79 L C 2.128 178.950 176.870 -0.080 0.000 1.100 79 L CA 1.158 55.983 54.840 -0.024 0.000 0.765 79 L CB -0.455 41.562 42.059 -0.070 0.000 0.904 79 L HN 0.551 nan 8.230 nan 0.000 0.437 80 H N -0.222 118.868 119.070 0.033 0.000 2.539 80 H HA 0.115 4.671 4.556 0.000 0.000 0.269 80 H C 1.472 176.823 175.328 0.039 0.000 0.980 80 H CA 0.698 56.766 56.048 0.032 0.000 1.152 80 H CB 0.520 30.294 29.762 0.020 0.000 1.407 80 H HN 0.435 nan 8.280 nan 0.000 0.564 81 G N 1.598 110.480 108.800 0.137 0.000 2.221 81 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.265 81 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.265 81 G C 0.250 175.231 174.900 0.135 0.000 1.041 81 G CA 0.394 45.564 45.100 0.117 0.000 0.807 81 G HN 0.224 nan 8.290 nan 0.000 0.502 82 V N 0.104 120.109 119.914 0.152 0.000 2.352 82 V HA 0.534 4.654 4.120 -0.000 0.000 0.253 82 V C 1.732 177.980 176.094 0.256 0.000 1.083 82 V CA 1.120 63.518 62.300 0.163 0.000 0.993 82 V CB -0.131 31.745 31.823 0.088 0.000 1.111 82 V HN 0.754 nan 8.190 nan 0.000 0.490 83 R N 2.975 123.577 120.500 0.169 0.000 2.064 83 R HA 0.111 4.451 4.340 -0.000 0.000 0.221 83 R C 1.196 177.516 176.300 0.034 0.000 1.136 83 R CA 1.181 57.338 56.100 0.095 0.000 0.980 83 R CB -1.054 29.272 30.300 0.044 0.000 0.876 83 R HN 0.766 nan 8.270 nan 0.000 0.437 84 D N 0.585 121.023 120.400 0.064 0.000 2.402 84 D HA 0.504 5.144 4.640 -0.000 0.000 0.235 84 D C -0.320 176.047 176.300 0.112 0.000 1.226 84 D CA 0.062 54.075 54.000 0.020 0.000 0.918 84 D CB -0.807 40.008 40.800 0.026 0.000 1.043 84 D HN 0.769 nan 8.370 nan 0.000 0.506 85 Y N -1.433 118.838 120.300 -0.048 0.000 2.597 85 Y HA 0.712 5.262 4.550 -0.000 0.000 0.340 85 Y C -0.264 175.558 175.900 -0.129 0.000 1.097 85 Y CA -1.993 56.067 58.100 -0.066 0.000 1.037 85 Y CB 1.179 39.608 38.460 -0.051 0.000 1.305 85 Y HN 0.451 nan 8.280 nan 0.000 0.463 86 A N 1.993 124.811 122.820 -0.004 0.000 2.276 86 A HA 0.800 5.119 4.320 -0.000 0.000 0.300 86 A C -0.357 177.038 177.584 -0.315 0.000 1.235 86 A CA -0.032 51.841 52.037 -0.273 0.000 0.867 86 A CB -0.525 18.351 19.000 -0.206 0.000 1.137 86 A HN 1.363 nan 8.150 nan 0.000 0.527 87 A N 2.704 125.222 122.820 -0.504 0.000 2.330 87 A HA 0.746 5.066 4.320 -0.000 0.000 0.327 87 A C -1.232 175.945 177.584 -0.680 0.000 1.155 87 A CA -0.368 51.447 52.037 -0.370 0.000 0.803 87 A CB 0.505 19.426 19.000 -0.133 0.000 1.208 87 A HN 0.748 nan 8.150 nan 0.000 0.477 88 Y N 1.303 121.460 120.300 -0.237 0.000 2.391 88 Y HA 0.374 4.921 4.550 -0.006 0.000 0.341 88 Y C 0.257 176.142 175.900 -0.025 0.000 0.965 88 Y CA -1.025 56.969 58.100 -0.176 0.000 1.067 88 Y CB 1.807 40.087 38.460 -0.299 0.000 1.199 88 Y HN 0.699 nan 8.280 nan 0.000 0.450 89 N N 2.196 120.993 118.700 0.162 0.000 2.408 89 N HA 0.115 4.855 4.740 -0.000 0.000 0.257 89 N C 0.661 176.277 175.510 0.176 0.000 1.064 89 N CA -0.134 53.002 53.050 0.144 0.000 0.952 89 N CB 1.620 40.160 38.487 0.089 0.000 1.093 89 N HN 0.649 nan 8.380 nan 0.000 0.490 90 V N 2.875 122.908 119.914 0.197 0.000 3.217 90 V HA 0.008 4.128 4.120 -0.000 0.000 0.264 90 V C 1.773 177.939 176.094 0.121 0.000 1.135 90 V CA 0.931 63.339 62.300 0.179 0.000 1.142 90 V CB -0.615 31.328 31.823 0.200 0.000 0.754 90 V HN 0.539 nan 8.190 nan 0.000 0.484 91 L N 0.039 121.326 121.223 0.107 0.000 2.141 91 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 91 L C 2.437 179.347 176.870 0.067 0.000 1.094 91 L CA 1.714 56.601 54.840 0.079 0.000 0.763 91 L CB -0.735 41.365 42.059 0.069 0.000 0.908 91 L HN 0.283 nan 8.230 nan 0.000 0.437 92 D N -0.271 120.172 120.400 0.072 0.000 2.149 92 D HA -0.141 4.499 4.640 -0.000 0.000 0.198 92 D C 0.654 176.986 176.300 0.054 0.000 0.990 92 D CA 1.300 55.337 54.000 0.061 0.000 0.839 92 D CB 0.059 40.900 40.800 0.069 0.000 0.948 92 D HN 0.153 nan 8.370 nan 0.000 0.460 93 D N -2.575 117.862 120.400 0.062 0.000 2.855 93 D HA 0.144 4.784 4.640 -0.000 0.000 0.241 93 D C -2.158 174.171 176.300 0.048 0.000 1.277 93 D CA -1.856 52.173 54.000 0.048 0.000 0.918 93 D CB 2.166 42.991 40.800 0.043 0.000 1.462 93 D HN -0.246 nan 8.370 nan 0.000 0.559 94 P HA -0.091 nan 4.420 nan 0.000 0.218 94 P C 0.754 178.069 177.300 0.025 0.000 1.148 94 P CA 1.126 64.245 63.100 0.032 0.000 0.822 94 P CB 0.497 32.211 31.700 0.024 0.000 0.784 95 E N -1.221 118.990 120.200 0.018 0.000 2.204 95 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 95 E C 1.781 178.383 176.600 0.004 0.000 0.989 95 E CA 0.438 56.843 56.400 0.008 0.000 0.824 95 E CB -0.521 29.180 29.700 0.002 0.000 0.756 95 E HN 0.123 nan 8.360 nan 0.000 0.477 96 L N 1.038 122.272 121.223 0.020 0.000 2.044 96 L HA -0.076 4.264 4.340 -0.000 0.000 0.205 96 L C 2.307 179.195 176.870 0.030 0.000 1.075 96 L CA 1.621 56.477 54.840 0.028 0.000 0.747 96 L CB -0.311 41.795 42.059 0.078 0.000 0.903 96 L HN -0.096 nan 8.230 nan 0.000 0.435 97 R N -0.978 119.553 120.500 0.053 0.000 2.094 97 R HA -0.265 4.075 4.340 -0.000 0.000 0.239 97 R C 2.369 178.685 176.300 0.028 0.000 1.137 97 R CA 2.117 58.252 56.100 0.058 0.000 0.943 97 R CB -0.272 30.065 30.300 0.062 0.000 0.850 97 R HN 0.396 nan 8.270 nan 0.000 0.433 98 Q N -0.428 119.381 119.800 0.015 0.000 2.123 98 Q HA -0.014 4.325 4.340 -0.000 0.000 0.199 98 Q C 1.817 177.811 176.000 -0.011 0.000 0.966 98 Q CA 1.910 57.715 55.803 0.003 0.000 0.845 98 Q CB -0.553 28.186 28.738 0.003 0.000 0.907 98 Q HN 0.480 nan 8.270 nan 0.000 0.439 99 G N 0.627 109.414 108.800 -0.022 0.000 2.459 99 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.217 99 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.217 99 G C 1.371 176.231 174.900 -0.066 0.000 1.183 99 G CA 0.908 45.983 45.100 -0.042 0.000 0.776 99 G HN 0.428 nan 8.290 nan 0.000 0.552 100 I N 0.881 121.367 120.570 -0.140 0.000 2.454 100 I HA -0.025 4.145 4.170 -0.000 0.000 0.254 100 I C 2.573 178.647 176.117 -0.073 0.000 1.156 100 I CA 1.121 62.276 61.300 -0.241 0.000 1.433 100 I CB -0.164 37.487 38.000 -0.583 0.000 1.082 100 I HN 0.113 nan 8.210 nan 0.000 0.432 101 K N -0.008 120.376 120.400 -0.027 0.000 2.025 101 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 101 K C 1.664 178.259 176.600 -0.008 0.000 1.049 101 K CA 1.650 57.939 56.287 0.003 0.000 0.933 101 K CB -0.256 32.244 32.500 0.000 0.000 0.714 101 K HN 0.262 nan 8.250 nan 0.000 0.438 102 D N -0.084 120.316 120.400 -0.001 0.000 2.183 102 D HA -0.147 4.493 4.640 -0.000 0.000 0.203 102 D C 1.641 177.949 176.300 0.014 0.000 0.969 102 D CA 0.828 54.827 54.000 -0.001 0.000 0.842 102 D CB -0.167 40.635 40.800 0.004 0.000 0.957 102 D HN 0.199 nan 8.370 nan 0.000 0.484 103 Y N 1.594 121.840 120.300 -0.090 0.000 2.200 103 Y HA -0.178 4.376 4.550 0.006 0.000 0.290 103 Y C 2.156 178.009 175.900 -0.079 0.000 1.137 103 Y CA 1.894 59.942 58.100 -0.085 0.000 1.163 103 Y CB -0.135 38.252 38.460 -0.121 0.000 0.988 103 Y HN -0.029 nan 8.280 nan 0.000 0.518 104 S N -0.791 114.837 115.700 -0.120 0.000 2.548 104 S HA 0.042 4.511 4.470 -0.000 0.000 0.215 104 S C 0.902 175.342 174.600 -0.266 0.000 0.976 104 S CA 0.457 58.465 58.200 -0.320 0.000 0.908 104 S CB -0.431 62.470 63.200 -0.500 0.000 0.781 104 S HN 0.610 nan 8.310 nan 0.000 0.519 105 N N 0.763 119.379 118.700 -0.139 0.000 2.708 105 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 105 N C -0.832 174.672 175.510 -0.009 0.000 1.097 105 N CA 0.870 53.876 53.050 -0.073 0.000 0.710 105 N CB -1.666 36.778 38.487 -0.072 0.000 1.032 105 N HN 0.829 nan 8.380 nan 0.000 0.551 106 W N 0.471 121.608 121.300 -0.271 0.000 2.587 106 W HA 0.456 5.116 4.660 -0.000 0.000 0.324 106 W C -2.109 174.333 176.519 -0.128 0.000 1.040 106 W CA -1.799 55.406 57.345 -0.235 0.000 1.222 106 W CB 1.721 30.903 29.460 -0.463 0.000 1.381 106 W HN -0.013 nan 8.180 nan 0.000 0.483 107 P HA 0.023 nan 4.420 nan 0.000 0.255 107 P C 0.389 177.572 177.300 -0.194 0.000 1.248 107 P CA 0.767 63.697 63.100 -0.282 0.000 0.807 107 P CB 0.717 32.219 31.700 -0.331 0.000 1.150 108 T N -2.660 111.786 114.554 -0.180 0.000 2.804 108 T HA 0.622 4.972 4.350 -0.000 0.000 0.290 108 T C -0.804 174.070 174.700 0.290 0.000 1.099 108 T CA -0.843 61.271 62.100 0.022 0.000 1.011 108 T CB 1.499 70.315 68.868 -0.086 0.000 1.291 108 T HN -0.276 nan 8.240 nan 0.000 0.523 109 I N 2.168 122.885 120.570 0.245 0.000 2.533 109 I HA 0.515 4.685 4.170 -0.000 0.000 0.290 109 I C -2.436 173.847 176.117 0.277 0.000 1.056 109 I CA -2.577 58.897 61.300 0.289 0.000 1.057 109 I CB 1.700 39.843 38.000 0.239 0.000 1.240 109 I HN 0.587 nan 8.210 nan 0.000 0.423 110 P HA 0.367 nan 4.420 nan 0.000 0.276 110 P C -1.256 176.246 177.300 0.336 0.000 1.244 110 P CA -0.525 62.756 63.100 0.301 0.000 0.801 110 P CB 1.052 32.890 31.700 0.231 0.000 1.006 111 Q N 0.040 120.076 119.800 0.393 0.000 2.321 111 Q HA 0.506 4.845 4.340 -0.000 0.000 0.270 111 Q C -1.175 175.077 176.000 0.420 0.000 1.032 111 Q CA -0.961 55.096 55.803 0.423 0.000 0.784 111 Q CB 2.478 31.552 28.738 0.561 0.000 1.264 111 Q HN 0.157 nan 8.270 nan 0.000 0.448 112 V N 3.050 123.017 119.914 0.090 0.000 2.435 112 V HA 0.441 4.561 4.120 -0.000 0.000 0.290 112 V C -1.168 174.876 176.094 -0.083 0.000 1.030 112 V CA -0.594 61.720 62.300 0.024 0.000 0.881 112 V CB 0.739 32.464 31.823 -0.163 0.000 0.983 112 V HN 0.622 nan 8.190 nan 0.000 0.445 113 Y N 4.532 124.875 120.300 0.072 0.000 2.409 113 Y HA 0.713 5.266 4.550 0.006 0.000 0.343 113 Y C -0.152 175.761 175.900 0.021 0.000 0.973 113 Y CA -0.857 57.294 58.100 0.086 0.000 1.064 113 Y CB 1.910 40.507 38.460 0.228 0.000 1.207 113 Y HN 0.395 nan 8.280 nan 0.000 0.452 114 L N 2.765 124.048 121.223 0.101 0.000 2.362 114 L HA 0.391 4.731 4.340 -0.000 0.000 0.275 114 L C 0.147 177.072 176.870 0.093 0.000 0.998 114 L CA -1.040 53.837 54.840 0.061 0.000 0.820 114 L CB 1.547 43.590 42.059 -0.026 0.000 1.270 114 L HN 0.737 nan 8.230 nan 0.000 0.415 115 N N 2.277 121.033 118.700 0.094 0.000 2.708 115 N HA -0.207 4.532 4.740 -0.000 0.000 0.249 115 N C 0.849 176.432 175.510 0.122 0.000 1.097 115 N CA 1.393 54.495 53.050 0.086 0.000 0.710 115 N CB -0.607 37.912 38.487 0.052 0.000 1.032 115 N HN 1.123 nan 8.380 nan 0.000 0.551 116 G N -1.635 107.277 108.800 0.187 0.000 2.179 116 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 116 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 116 G C -0.282 174.824 174.900 0.344 0.000 0.977 116 G CA 0.568 45.810 45.100 0.237 0.000 0.641 116 G HN 0.595 nan 8.290 nan 0.000 0.533 117 E N -0.541 119.836 120.200 0.295 0.000 2.199 117 E HA 0.527 4.877 4.350 -0.000 0.000 0.269 117 E C -0.582 176.047 176.600 0.048 0.000 0.899 117 E CA -1.202 55.326 56.400 0.213 0.000 0.772 117 E CB 1.598 31.343 29.700 0.076 0.000 1.155 117 E HN 0.130 nan 8.360 nan 0.000 0.408 118 F N 3.253 123.007 119.950 -0.326 0.000 2.602 118 F HA -0.048 4.478 4.527 -0.002 0.000 0.385 118 F C 0.497 175.986 175.800 -0.519 0.000 1.063 118 F CA 0.372 57.855 58.000 -0.862 0.000 1.233 118 F CB 0.495 39.077 39.000 -0.697 0.000 1.067 118 F HN 0.262 nan 8.300 nan 0.000 0.564 119 V N 4.848 124.019 119.914 -1.238 0.000 2.690 119 V HA 0.472 4.592 4.120 -0.000 0.000 0.240 119 V C 1.156 176.469 176.094 -1.301 0.000 1.078 119 V CA 0.978 62.711 62.300 -0.945 0.000 1.102 119 V CB -0.237 31.262 31.823 -0.541 0.000 0.800 119 V HN 1.114 nan 8.190 nan 0.000 0.479 120 G N -1.387 106.344 108.800 -1.782 0.000 2.351 120 G HA2 0.427 4.387 3.960 -0.000 0.000 0.279 120 G HA3 0.427 4.387 3.960 -0.000 0.000 0.279 120 G C -0.227 174.183 174.900 -0.816 0.000 1.297 120 G CA -0.103 44.059 45.100 -1.563 0.000 0.886 120 G HN 0.536 nan 8.290 nan 0.000 0.493 121 G N -1.673 106.915 108.800 -0.352 0.000 2.695 121 G HA2 0.504 4.464 3.960 -0.000 0.000 0.213 121 G HA3 0.504 4.464 3.960 -0.000 0.000 0.213 121 G C 1.677 176.587 174.900 0.017 0.000 1.406 121 G CA 1.195 46.319 45.100 0.040 0.000 1.049 121 G HN 1.885 nan 8.290 nan 0.000 0.573 122 C N -1.385 117.967 119.300 0.087 0.000 2.450 122 C HA 0.101 4.561 4.460 -0.000 0.000 0.279 122 C C 2.011 177.035 174.990 0.056 0.000 1.335 122 C CA 1.161 60.224 59.018 0.074 0.000 1.749 122 C CB -0.777 27.054 27.740 0.151 0.000 1.963 122 C HN 0.480 nan 8.230 nan 0.000 0.501 123 D N 1.665 122.103 120.400 0.063 0.000 2.097 123 D HA -0.030 4.610 4.640 -0.000 0.000 0.197 123 D C 2.124 178.443 176.300 0.031 0.000 0.984 123 D CA 1.351 55.384 54.000 0.056 0.000 0.826 123 D CB -0.391 40.447 40.800 0.064 0.000 0.973 123 D HN 0.551 nan 8.370 nan 0.000 0.460 124 I N 0.289 120.863 120.570 0.007 0.000 2.286 124 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 124 I C 2.308 178.384 176.117 -0.069 0.000 1.115 124 I CA 0.451 61.721 61.300 -0.051 0.000 1.392 124 I CB -0.033 37.884 38.000 -0.140 0.000 1.065 124 I HN -0.004 nan 8.210 nan 0.000 0.418 125 L N 0.182 121.361 121.223 -0.073 0.000 2.056 125 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 125 L C 2.258 179.129 176.870 0.002 0.000 1.078 125 L CA 1.484 56.283 54.840 -0.069 0.000 0.749 125 L CB -0.444 41.563 42.059 -0.087 0.000 0.901 125 L HN 0.128 nan 8.230 nan 0.000 0.433 126 L N -0.506 120.733 121.223 0.027 0.000 2.042 126 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 126 L C 2.579 179.511 176.870 0.103 0.000 1.076 126 L CA 2.104 56.991 54.840 0.079 0.000 0.749 126 L CB -0.777 41.321 42.059 0.066 0.000 0.893 126 L HN 0.526 nan 8.230 nan 0.000 0.432 127 Q N -1.059 118.771 119.800 0.051 0.000 2.112 127 Q HA -0.274 4.066 4.340 -0.000 0.000 0.206 127 Q C 2.140 178.155 176.000 0.025 0.000 0.987 127 Q CA 2.462 58.285 55.803 0.034 0.000 0.858 127 Q CB -0.172 28.573 28.738 0.012 0.000 0.905 127 Q HN 0.589 nan 8.270 nan 0.000 0.420 128 M N -1.106 118.502 119.600 0.013 0.000 2.254 128 M HA -0.109 4.371 4.480 -0.000 0.000 0.265 128 M C 2.017 178.334 176.300 0.028 0.000 1.066 128 M CA 1.452 56.746 55.300 -0.009 0.000 1.123 128 M CB -0.255 32.312 32.600 -0.055 0.000 1.388 128 M HN 0.353 nan 8.290 nan 0.000 0.425 129 H N 0.521 119.590 119.070 -0.003 0.000 2.353 129 H HA -0.128 4.428 4.556 -0.000 0.000 0.300 129 H C 1.933 177.299 175.328 0.065 0.000 1.090 129 H CA 2.003 58.100 56.048 0.081 0.000 1.327 129 H CB 0.131 29.964 29.762 0.118 0.000 1.383 129 H HN 0.400 nan 8.280 nan 0.000 0.508 130 Q N -0.455 119.329 119.800 -0.026 0.000 2.137 130 Q HA -0.080 4.260 4.340 -0.000 0.000 0.198 130 Q C 1.502 177.453 176.000 -0.082 0.000 0.960 130 Q CA 1.200 56.956 55.803 -0.078 0.000 0.847 130 Q CB 0.126 28.881 28.738 0.028 0.000 0.915 130 Q HN 0.676 nan 8.270 nan 0.000 0.448 131 N N -0.981 117.691 118.700 -0.047 0.000 2.336 131 N HA 0.049 4.789 4.740 -0.000 0.000 0.189 131 N C 0.871 176.351 175.510 -0.049 0.000 1.113 131 N CA 0.930 53.955 53.050 -0.041 0.000 0.858 131 N CB 0.611 39.083 38.487 -0.025 0.000 0.970 131 N HN 0.227 nan 8.380 nan 0.000 0.471 132 G N -0.087 108.675 108.800 -0.064 0.000 2.179 132 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 132 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 132 G C 0.606 175.484 174.900 -0.038 0.000 0.977 132 G CA 0.418 45.488 45.100 -0.051 0.000 0.641 132 G HN 0.384 nan 8.290 nan 0.000 0.533 133 D N -0.261 120.115 120.400 -0.040 0.000 2.144 133 D HA -0.003 4.637 4.640 -0.000 0.000 0.200 133 D C 2.463 178.725 176.300 -0.063 0.000 0.978 133 D CA 1.098 55.069 54.000 -0.047 0.000 0.833 133 D CB -0.093 40.677 40.800 -0.051 0.000 0.961 133 D HN 0.401 nan 8.370 nan 0.000 0.470 134 L N 0.740 121.921 121.223 -0.071 0.000 2.012 134 L HA -0.160 4.179 4.340 -0.000 0.000 0.210 134 L C 2.308 179.104 176.870 -0.123 0.000 1.073 134 L CA 1.340 56.099 54.840 -0.134 0.000 0.748 134 L CB -0.687 41.246 42.059 -0.209 0.000 0.891 134 L HN -0.126 nan 8.230 nan 0.000 0.431 135 V N 0.194 120.087 119.914 -0.036 0.000 2.252 135 V HA -0.340 3.779 4.120 -0.000 0.000 0.249 135 V C 3.006 179.079 176.094 -0.034 0.000 1.056 135 V CA 2.430 64.729 62.300 -0.001 0.000 1.022 135 V CB -1.520 30.318 31.823 0.025 0.000 0.641 135 V HN 0.686 nan 8.190 nan 0.000 0.445 136 E N -0.522 119.656 120.200 -0.036 0.000 2.077 136 E HA -0.281 4.069 4.350 -0.000 0.000 0.193 136 E C 2.044 178.621 176.600 -0.038 0.000 0.989 136 E CA 1.374 57.754 56.400 -0.034 0.000 0.800 136 E CB -0.534 29.148 29.700 -0.031 0.000 0.746 136 E HN 0.649 nan 8.360 nan 0.000 0.452 137 E N 0.178 120.346 120.200 -0.054 0.000 2.085 137 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 137 E C 2.289 178.858 176.600 -0.051 0.000 0.994 137 E CA 0.956 57.321 56.400 -0.059 0.000 0.801 137 E CB -0.282 29.367 29.700 -0.084 0.000 0.743 137 E HN 0.609 nan 8.360 nan 0.000 0.453 138 L N 0.425 121.612 121.223 -0.060 0.000 2.027 138 L HA -0.138 4.201 4.340 -0.000 0.000 0.206 138 L C 2.643 179.504 176.870 -0.015 0.000 1.074 138 L CA 1.068 55.882 54.840 -0.044 0.000 0.745 138 L CB -0.401 41.623 42.059 -0.058 0.000 0.898 138 L HN 0.077 nan 8.230 nan 0.000 0.433 139 K N 0.223 120.613 120.400 -0.017 0.000 2.034 139 K HA -0.265 4.055 4.320 -0.000 0.000 0.214 139 K C 2.462 179.064 176.600 0.004 0.000 1.051 139 K CA 2.086 58.371 56.287 -0.002 0.000 0.931 139 K CB -0.030 32.464 32.500 -0.010 0.000 0.715 139 K HN -0.035 nan 8.250 nan 0.000 0.446 140 K N 0.497 120.894 120.400 -0.006 0.000 2.074 140 K HA -0.097 4.223 4.320 -0.000 0.000 0.209 140 K C 1.815 178.418 176.600 0.005 0.000 1.048 140 K CA 1.537 57.822 56.287 -0.002 0.000 0.926 140 K CB -0.422 32.072 32.500 -0.011 0.000 0.713 140 K HN 0.312 nan 8.250 nan 0.000 0.444 141 L N -0.642 120.583 121.223 0.005 0.000 2.612 141 L HA 0.285 4.625 4.340 -0.000 0.000 0.230 141 L C 1.421 178.305 176.870 0.023 0.000 1.140 141 L CA 0.496 55.344 54.840 0.014 0.000 0.896 141 L CB -0.352 41.713 42.059 0.011 0.000 1.065 141 L HN 0.495 nan 8.230 nan 0.000 0.447 142 G N 1.129 109.945 108.800 0.026 0.000 2.160 142 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.251 142 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.251 142 G C 0.064 174.996 174.900 0.053 0.000 1.008 142 G CA -0.082 45.040 45.100 0.037 0.000 0.724 142 G HN 0.352 nan 8.290 nan 0.000 0.514 143 I N 0.496 121.097 120.570 0.052 0.000 2.339 143 I HA 0.281 4.450 4.170 -0.000 0.000 0.290 143 I C 0.472 176.645 176.117 0.093 0.000 0.994 143 I CA -1.126 60.216 61.300 0.071 0.000 1.191 143 I CB 1.244 39.273 38.000 0.047 0.000 1.343 143 I HN 0.218 nan 8.210 nan 0.000 0.458 144 H N 5.434 124.525 119.070 0.034 0.000 2.944 144 H HA 0.135 4.690 4.556 -0.001 0.000 0.278 144 H C 0.271 175.637 175.328 0.063 0.000 1.083 144 H CA 0.260 56.332 56.048 0.040 0.000 1.479 144 H CB 0.772 30.553 29.762 0.032 0.000 1.486 144 H HN 0.553 nan 8.280 nan 0.000 0.493 145 S N 3.663 119.240 115.700 -0.205 0.000 2.549 145 S HA 0.229 4.699 4.470 -0.000 0.000 0.279 145 S C 1.470 175.979 174.600 -0.152 0.000 1.321 145 S CA -0.215 57.952 58.200 -0.055 0.000 1.054 145 S CB 0.461 63.710 63.200 0.083 0.000 0.899 145 S HN 0.867 nan 8.310 nan 0.000 0.497 146 A N 5.220 128.048 122.820 0.013 0.000 2.019 146 A HA 0.020 4.340 4.320 -0.000 0.000 0.219 146 A C 1.976 179.537 177.584 -0.038 0.000 1.164 146 A CA 1.110 53.165 52.037 0.030 0.000 0.644 146 A CB -0.625 18.397 19.000 0.035 0.000 0.805 146 A HN 0.888 nan 8.150 nan 0.000 0.449 147 L N -0.860 120.294 121.223 -0.115 0.000 2.275 147 L HA -0.133 4.206 4.340 -0.000 0.000 0.215 147 L C 2.355 179.173 176.870 -0.085 0.000 1.119 147 L CA 0.610 55.377 54.840 -0.122 0.000 0.790 147 L CB -0.433 41.507 42.059 -0.199 0.000 0.919 147 L HN 0.398 nan 8.230 nan 0.000 0.443 148 L N 0.066 121.215 121.223 -0.123 0.000 2.044 148 L HA -0.078 4.262 4.340 -0.000 0.000 0.205 148 L C 1.729 178.614 176.870 0.025 0.000 1.075 148 L CA 0.710 55.488 54.840 -0.104 0.000 0.747 148 L CB -1.308 40.593 42.059 -0.264 0.000 0.903 148 L HN 0.366 nan 8.230 nan 0.000 0.435 149 D N 0.000 120.485 120.400 0.141 0.000 6.856 149 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 149 D CA 0.000 54.177 54.000 0.295 0.000 0.868 149 D CB 0.000 40.935 40.800 0.226 0.000 0.688 149 D HN 0.000 nan 8.370 nan 0.000 0.683