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 3ezq_1_L DATA FIRST_RESID 93 DATA SEQUENCE GEEDLCAAFN VICDNVGKDW RRLARQLKVS DTKIDSIEDR YPRNLTERVR DATA SEQUENCE ESLRIWKNTE KENATVAHLV GALRSCQMNL VADLVQEVQQ ARDLQNRSG 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 93 G HA2 0.000 nan 3.960 nan 0.000 0.244 93 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 93 G C 0.000 174.870 174.900 -0.050 0.000 0.946 93 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 94 E N 1.187 121.361 120.200 -0.043 0.000 2.007 94 E HA 0.046 4.396 4.350 0.000 0.000 0.194 94 E C 2.184 178.741 176.600 -0.072 0.000 0.999 94 E CA 1.737 58.108 56.400 -0.049 0.000 0.811 94 E CB -0.158 29.527 29.700 -0.026 0.000 0.762 94 E HN 0.596 nan 8.360 nan 0.000 0.450 95 E N 0.539 120.707 120.200 -0.053 0.000 2.153 95 E HA -0.186 4.164 4.350 0.000 0.000 0.194 95 E C 1.543 178.096 176.600 -0.078 0.000 0.988 95 E CA 1.051 57.419 56.400 -0.055 0.000 0.811 95 E CB -0.081 29.599 29.700 -0.033 0.000 0.746 95 E HN 0.246 nan 8.360 nan 0.000 0.466 96 D N 0.880 121.233 120.400 -0.077 0.000 2.097 96 D HA -0.135 4.505 4.640 0.000 0.000 0.195 96 D C 2.058 178.268 176.300 -0.151 0.000 0.989 96 D CA 0.786 54.736 54.000 -0.082 0.000 0.827 96 D CB -0.221 40.547 40.800 -0.054 0.000 0.966 96 D HN 0.144 nan 8.370 nan 0.000 0.456 97 L N 0.230 121.316 121.223 -0.228 0.000 2.083 97 L HA -0.180 4.160 4.340 0.000 0.000 0.209 97 L C 2.589 178.968 176.870 -0.819 0.000 1.083 97 L CA 0.653 55.188 54.840 -0.508 0.000 0.752 97 L CB -0.216 41.547 42.059 -0.494 0.000 0.899 97 L HN 0.155 nan 8.230 nan 0.000 0.433 98 C N -0.448 118.596 119.300 -0.428 0.000 2.413 98 C HA -0.198 4.262 4.460 0.000 0.000 0.276 98 C C 3.123 178.056 174.990 -0.095 0.000 1.236 98 C CA 0.815 59.713 59.018 -0.200 0.000 1.735 98 C CB -1.055 26.650 27.740 -0.060 0.000 2.031 98 C HN 0.642 nan 8.230 nan 0.000 0.474 99 A N 0.569 123.334 122.820 -0.092 0.000 1.883 99 A HA -0.034 4.286 4.320 0.000 0.000 0.217 99 A C 2.374 179.949 177.584 -0.016 0.000 1.186 99 A CA 2.432 54.447 52.037 -0.036 0.000 0.624 99 A CB -1.057 17.921 19.000 -0.037 0.000 0.822 99 A HN 0.614 nan 8.150 nan 0.000 0.444 100 A N -0.906 121.879 122.820 -0.059 0.000 1.877 100 A HA -0.018 4.302 4.320 0.000 0.000 0.216 100 A C 1.942 179.613 177.584 0.145 0.000 1.186 100 A CA 1.713 53.754 52.037 0.006 0.000 0.620 100 A CB -0.778 18.205 19.000 -0.029 0.000 0.822 100 A HN 0.439 nan 8.150 nan 0.000 0.443 101 F N 0.999 120.966 119.950 0.028 0.000 2.095 101 F HA -0.179 4.348 4.527 0.000 0.000 0.298 101 F C 2.226 178.025 175.800 -0.000 0.000 1.104 101 F CA 1.235 59.246 58.000 0.019 0.000 1.232 101 F CB -1.340 37.682 39.000 0.038 0.000 0.987 101 F HN 0.247 nan 8.300 nan 0.000 0.475 102 N N 0.392 119.213 118.700 0.201 0.000 2.149 102 N HA -0.142 4.598 4.740 0.000 0.000 0.188 102 N C 2.116 177.664 175.510 0.064 0.000 1.019 102 N CA 1.316 54.425 53.050 0.098 0.000 0.857 102 N CB -0.840 37.684 38.487 0.062 0.000 0.997 102 N HN 0.130 nan 8.380 nan 0.000 0.426 103 V N 1.249 121.202 119.914 0.064 0.000 2.307 103 V HA -0.131 3.989 4.120 0.000 0.000 0.245 103 V C 2.218 178.336 176.094 0.040 0.000 1.045 103 V CA 1.151 63.476 62.300 0.041 0.000 1.024 103 V CB -0.397 31.446 31.823 0.033 0.000 0.651 103 V HN 0.187 nan 8.190 nan 0.000 0.449 104 I N -0.707 119.901 120.570 0.062 0.000 2.202 104 I HA -0.244 3.926 4.170 0.000 0.000 0.242 104 I C 2.653 178.781 176.117 0.018 0.000 1.091 104 I CA 1.397 62.722 61.300 0.042 0.000 1.368 104 I CB -0.578 37.456 38.000 0.056 0.000 1.058 104 I HN 0.314 nan 8.210 nan 0.000 0.410 105 C N 0.544 119.852 119.300 0.013 0.000 2.385 105 C HA -0.262 4.198 4.460 0.000 0.000 0.275 105 C C 2.324 177.295 174.990 -0.032 0.000 1.207 105 C CA 1.628 60.629 59.018 -0.029 0.000 1.760 105 C CB -0.976 26.745 27.740 -0.031 0.000 2.051 105 C HN 0.522 nan 8.230 nan 0.000 0.467 106 D N -1.047 119.346 120.400 -0.013 0.000 2.339 106 D HA 0.048 4.688 4.640 0.000 0.000 0.217 106 D C 1.501 177.796 176.300 -0.007 0.000 1.050 106 D CA 0.516 54.507 54.000 -0.016 0.000 0.856 106 D CB -0.235 40.560 40.800 -0.009 0.000 0.922 106 D HN 0.493 nan 8.370 nan 0.000 0.518 107 N N -0.952 117.748 118.700 0.000 0.000 2.129 107 N HA 0.008 4.748 4.740 0.000 0.000 0.222 107 N C 1.563 177.081 175.510 0.014 0.000 1.303 107 N CA 0.368 53.422 53.050 0.007 0.000 0.897 107 N CB 1.557 40.049 38.487 0.009 0.000 1.093 107 N HN 0.091 nan 8.380 nan 0.000 0.501 108 V N -1.209 118.717 119.914 0.019 0.000 2.300 108 V HA 0.385 4.505 4.120 0.000 0.000 0.233 108 V C 1.730 177.860 176.094 0.060 0.000 1.052 108 V CA 1.517 63.843 62.300 0.042 0.000 1.026 108 V CB -1.218 30.642 31.823 0.061 0.000 0.661 108 V HN 0.291 nan 8.190 nan 0.000 0.470 109 G N 0.727 109.567 108.800 0.067 0.000 2.779 109 G HA2 -0.396 3.564 3.960 0.000 0.000 0.284 109 G HA3 -0.396 3.564 3.960 0.000 0.000 0.284 109 G C 0.839 175.850 174.900 0.185 0.000 1.326 109 G CA 0.739 45.885 45.100 0.077 0.000 0.983 109 G HN 0.608 nan 8.290 nan 0.000 0.555 110 K N 1.869 122.352 120.400 0.139 0.000 2.063 110 K HA 0.042 4.362 4.320 0.000 0.000 0.208 110 K C 1.458 178.159 176.600 0.169 0.000 1.048 110 K CA 1.892 58.268 56.287 0.149 0.000 0.928 110 K CB -0.167 32.379 32.500 0.077 0.000 0.713 110 K HN 0.676 nan 8.250 nan 0.000 0.442 111 D N 0.354 120.823 120.400 0.115 0.000 2.738 111 D HA -0.032 4.608 4.640 0.000 0.000 0.246 111 D C 0.937 177.242 176.300 0.009 0.000 1.270 111 D CA -0.335 53.675 54.000 0.017 0.000 0.833 111 D CB -0.415 40.383 40.800 -0.003 0.000 1.040 111 D HN 0.421 nan 8.370 nan 0.000 0.487 112 W N 1.712 123.000 121.300 -0.020 0.000 2.374 112 W HA -0.066 4.594 4.660 0.000 0.000 0.288 112 W C 1.270 177.773 176.519 -0.026 0.000 1.218 112 W CA 0.030 57.359 57.345 -0.027 0.000 1.245 112 W CB -0.820 28.625 29.460 -0.025 0.000 1.126 112 W HN -0.055 nan 8.180 nan 0.000 0.545 113 R N 0.689 120.565 120.500 -1.040 0.000 2.096 113 R HA -0.133 4.207 4.340 0.000 0.000 0.235 113 R C 2.583 178.646 176.300 -0.395 0.000 1.127 113 R CA 1.934 57.472 56.100 -0.936 0.000 0.968 113 R CB -0.542 29.184 30.300 -0.956 0.000 0.861 113 R HN 0.143 nan 8.270 nan 0.000 0.440 114 R N 0.659 120.997 120.500 -0.270 0.000 2.091 114 R HA -0.172 4.168 4.340 0.000 0.000 0.238 114 R C 2.132 178.371 176.300 -0.102 0.000 1.136 114 R CA 1.410 57.422 56.100 -0.147 0.000 0.959 114 R CB -0.269 29.971 30.300 -0.100 0.000 0.856 114 R HN 0.124 nan 8.270 nan 0.000 0.437 115 L N 0.490 121.667 121.223 -0.076 0.000 2.027 115 L HA -0.011 4.329 4.340 0.000 0.000 0.206 115 L C 2.290 179.127 176.870 -0.055 0.000 1.074 115 L CA 2.067 56.878 54.840 -0.048 0.000 0.745 115 L CB -0.715 41.340 42.059 -0.007 0.000 0.898 115 L HN 0.253 nan 8.230 nan 0.000 0.433 116 A N -0.497 122.301 122.820 -0.037 0.000 1.917 116 A HA -0.313 4.007 4.320 0.000 0.000 0.219 116 A C 2.463 180.029 177.584 -0.031 0.000 1.182 116 A CA 2.150 54.180 52.037 -0.011 0.000 0.633 116 A CB -0.643 18.357 19.000 0.001 0.000 0.819 116 A HN 0.456 nan 8.150 nan 0.000 0.448 117 R N -0.999 119.461 120.500 -0.067 0.000 2.091 117 R HA -0.115 4.226 4.340 0.000 0.000 0.238 117 R C 2.476 178.759 176.300 -0.027 0.000 1.136 117 R CA 1.635 57.705 56.100 -0.051 0.000 0.959 117 R CB -0.238 30.018 30.300 -0.073 0.000 0.856 117 R HN 0.544 nan 8.270 nan 0.000 0.437 118 Q N 0.028 119.805 119.800 -0.038 0.000 2.167 118 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 118 Q C 1.570 177.560 176.000 -0.017 0.000 0.970 118 Q CA 1.039 56.826 55.803 -0.027 0.000 0.855 118 Q CB 0.119 28.833 28.738 -0.039 0.000 0.911 118 Q HN 0.398 nan 8.270 nan 0.000 0.438 119 L N 0.756 121.956 121.223 -0.039 0.000 2.660 119 L HA 0.028 4.368 4.340 0.000 0.000 0.238 119 L C 0.242 177.205 176.870 0.154 0.000 1.161 119 L CA 0.117 54.948 54.840 -0.015 0.000 0.937 119 L CB -0.201 41.737 42.059 -0.201 0.000 1.122 119 L HN 0.092 nan 8.230 nan 0.000 0.435 120 K N -0.628 119.824 120.400 0.087 0.000 3.035 120 K HA -0.161 4.159 4.320 0.000 0.000 0.262 120 K C -0.354 176.303 176.600 0.096 0.000 1.024 120 K CA 0.079 56.416 56.287 0.084 0.000 0.748 120 K CB -1.897 30.658 32.500 0.092 0.000 1.247 120 K HN 0.122 nan 8.250 nan 0.000 0.482 121 V N 2.166 122.131 119.914 0.086 0.000 2.408 121 V HA 0.064 4.184 4.120 0.000 0.000 0.267 121 V C 1.000 177.121 176.094 0.045 0.000 1.047 121 V CA -0.220 62.130 62.300 0.084 0.000 0.937 121 V CB 1.313 33.193 31.823 0.096 0.000 0.999 121 V HN 0.440 nan 8.190 nan 0.000 0.472 122 S N 2.586 118.311 115.700 0.041 0.000 2.566 122 S HA 0.029 4.499 4.470 0.000 0.000 0.280 122 S C 0.736 175.344 174.600 0.013 0.000 1.343 122 S CA -0.361 57.852 58.200 0.022 0.000 1.036 122 S CB 0.674 63.886 63.200 0.021 0.000 0.866 122 S HN 0.702 nan 8.310 nan 0.000 0.526 123 D N 1.525 121.924 120.400 -0.002 0.000 2.178 123 D HA -0.025 4.615 4.640 0.000 0.000 0.202 123 D C 1.923 178.224 176.300 0.002 0.000 0.974 123 D CA 1.555 55.547 54.000 -0.013 0.000 0.841 123 D CB -0.691 40.096 40.800 -0.022 0.000 0.953 123 D HN 0.747 nan 8.370 nan 0.000 0.478 124 T N 0.399 114.957 114.554 0.007 0.000 2.803 124 T HA -0.119 4.231 4.350 0.000 0.000 0.269 124 T C 1.750 176.463 174.700 0.021 0.000 1.052 124 T CA 0.935 63.042 62.100 0.011 0.000 1.136 124 T CB 0.094 68.968 68.868 0.009 0.000 0.864 124 T HN 0.130 nan 8.240 nan 0.000 0.467 125 K N 0.528 120.947 120.400 0.031 0.000 2.137 125 K HA 0.232 4.552 4.320 0.000 0.000 0.202 125 K C 2.272 178.916 176.600 0.074 0.000 1.052 125 K CA 0.548 56.865 56.287 0.049 0.000 0.961 125 K CB -0.239 32.297 32.500 0.059 0.000 0.741 125 K HN 0.361 nan 8.250 nan 0.000 0.452 126 I N 1.545 122.155 120.570 0.068 0.000 2.315 126 I HA -0.262 3.908 4.170 0.000 0.000 0.248 126 I C 1.517 177.698 176.117 0.106 0.000 1.117 126 I CA 1.243 62.599 61.300 0.093 0.000 1.404 126 I CB -0.282 37.706 38.000 -0.020 0.000 1.071 126 I HN 0.066 nan 8.210 nan 0.000 0.419 127 D N 0.600 121.031 120.400 0.052 0.000 2.104 127 D HA -0.176 4.464 4.640 0.000 0.000 0.194 127 D C 2.376 178.711 176.300 0.057 0.000 0.994 127 D CA 1.912 55.941 54.000 0.048 0.000 0.830 127 D CB -0.128 40.685 40.800 0.020 0.000 0.959 127 D HN 0.332 nan 8.370 nan 0.000 0.452 128 S N -0.220 115.506 115.700 0.043 0.000 2.402 128 S HA -0.067 4.403 4.470 0.000 0.000 0.229 128 S C 2.133 176.734 174.600 0.002 0.000 1.021 128 S CA 0.386 58.592 58.200 0.011 0.000 0.974 128 S CB -0.456 62.743 63.200 -0.002 0.000 0.800 128 S HN 0.254 nan 8.310 nan 0.000 0.484 129 I N 1.601 122.219 120.570 0.079 0.000 2.394 129 I HA -0.104 4.066 4.170 0.000 0.000 0.251 129 I C 2.857 179.043 176.117 0.115 0.000 1.136 129 I CA 1.411 62.776 61.300 0.107 0.000 1.425 129 I CB -0.286 37.861 38.000 0.245 0.000 1.079 129 I HN 0.273 nan 8.210 nan 0.000 0.425 130 E N 1.263 121.585 120.200 0.203 0.000 2.150 130 E HA -0.215 4.135 4.350 0.000 0.000 0.193 130 E C 1.529 178.166 176.600 0.061 0.000 0.985 130 E CA 1.465 57.977 56.400 0.187 0.000 0.814 130 E CB -0.052 29.779 29.700 0.220 0.000 0.752 130 E HN 0.381 nan 8.360 nan 0.000 0.466 131 D N -0.650 119.755 120.400 0.009 0.000 2.103 131 D HA -0.076 4.564 4.640 0.000 0.000 0.199 131 D C 1.911 178.139 176.300 -0.121 0.000 0.978 131 D CA 0.923 54.899 54.000 -0.040 0.000 0.829 131 D CB -0.255 40.519 40.800 -0.044 0.000 0.981 131 D HN 0.083 nan 8.370 nan 0.000 0.464 132 R N -0.792 119.557 120.500 -0.251 0.000 2.115 132 R HA -0.060 4.280 4.340 0.000 0.000 0.230 132 R C 0.200 176.117 176.300 -0.638 0.000 1.111 132 R CA 0.950 56.715 56.100 -0.557 0.000 0.976 132 R CB 0.103 29.853 30.300 -0.917 0.000 0.870 132 R HN 0.271 nan 8.270 nan 0.000 0.445 133 Y N -0.710 119.566 120.300 -0.040 0.000 2.511 133 Y HA 0.299 4.849 4.550 0.000 0.000 0.356 133 Y C -1.835 174.020 175.900 -0.074 0.000 1.002 133 Y CA -1.993 56.065 58.100 -0.070 0.000 1.127 133 Y CB 1.694 40.086 38.460 -0.113 0.000 1.137 133 Y HN 0.103 nan 8.280 nan 0.000 0.652 134 P HA -0.062 nan 4.420 nan 0.000 0.225 134 P C 1.277 178.592 177.300 0.025 0.000 1.156 134 P CA 1.021 64.143 63.100 0.036 0.000 0.787 134 P CB 0.511 32.226 31.700 0.025 0.000 0.802 135 R N -0.191 120.328 120.500 0.032 0.000 2.056 135 R HA 0.023 4.363 4.340 0.000 0.000 0.227 135 R C 0.716 177.004 176.300 -0.020 0.000 1.149 135 R CA 0.961 57.066 56.100 0.009 0.000 0.937 135 R CB -0.372 29.936 30.300 0.015 0.000 0.835 135 R HN 0.145 nan 8.270 nan 0.000 0.430 136 N N 0.528 119.203 118.700 -0.043 0.000 2.444 136 N HA 0.084 4.824 4.740 0.000 0.000 0.262 136 N C 0.471 175.887 175.510 -0.157 0.000 0.974 136 N CA -0.162 52.834 53.050 -0.091 0.000 0.933 136 N CB 1.620 40.043 38.487 -0.107 0.000 1.137 136 N HN 0.079 nan 8.380 nan 0.000 0.498 137 L N 3.000 124.126 121.223 -0.163 0.000 2.079 137 L HA -0.167 4.173 4.340 0.000 0.000 0.210 137 L C 2.044 178.725 176.870 -0.315 0.000 1.081 137 L CA 1.853 56.534 54.840 -0.265 0.000 0.752 137 L CB -0.483 41.480 42.059 -0.160 0.000 0.896 137 L HN 0.722 nan 8.230 nan 0.000 0.433 138 T N -3.704 110.724 114.554 -0.209 0.000 2.867 138 T HA -0.231 4.119 4.350 0.000 0.000 0.268 138 T C 1.720 176.275 174.700 -0.241 0.000 1.057 138 T CA 1.357 63.343 62.100 -0.190 0.000 1.136 138 T CB -0.406 68.387 68.868 -0.125 0.000 0.874 138 T HN 0.573 nan 8.240 nan 0.000 0.466 139 E N 0.838 120.871 120.200 -0.280 0.000 2.152 139 E HA -0.079 4.271 4.350 0.000 0.000 0.192 139 E C 2.535 178.889 176.600 -0.410 0.000 0.983 139 E CA 0.359 56.528 56.400 -0.384 0.000 0.818 139 E CB 0.028 29.440 29.700 -0.480 0.000 0.758 139 E HN 0.509 nan 8.360 nan 0.000 0.467 140 R N -0.024 120.234 120.500 -0.403 0.000 2.075 140 R HA -0.091 4.249 4.340 0.000 0.000 0.232 140 R C 2.432 178.435 176.300 -0.495 0.000 1.126 140 R CA 1.286 57.082 56.100 -0.507 0.000 0.963 140 R CB -0.245 29.431 30.300 -1.040 0.000 0.858 140 R HN 0.110 nan 8.270 nan 0.000 0.435 141 V N 1.068 120.706 119.914 -0.460 0.000 2.343 141 V HA -0.265 3.855 4.120 0.000 0.000 0.247 141 V C 2.483 178.474 176.094 -0.172 0.000 1.051 141 V CA 1.813 63.988 62.300 -0.208 0.000 1.036 141 V CB -0.584 31.156 31.823 -0.139 0.000 0.654 141 V HN 0.312 nan 8.190 nan 0.000 0.451 142 R N -0.009 120.361 120.500 -0.218 0.000 2.073 142 R HA -0.233 4.107 4.340 0.000 0.000 0.234 142 R C 2.381 178.550 176.300 -0.218 0.000 1.134 142 R CA 2.026 57.980 56.100 -0.243 0.000 0.952 142 R CB -0.218 29.954 30.300 -0.212 0.000 0.850 142 R HN 0.495 nan 8.270 nan 0.000 0.433 143 E N 0.094 120.212 120.200 -0.137 0.000 2.110 143 E HA -0.116 4.234 4.350 0.000 0.000 0.193 143 E C 1.835 178.447 176.600 0.019 0.000 0.988 143 E CA 1.688 58.080 56.400 -0.014 0.000 0.804 143 E CB -0.102 29.688 29.700 0.150 0.000 0.745 143 E HN 0.200 nan 8.360 nan 0.000 0.458 144 S N -0.157 115.562 115.700 0.033 0.000 2.374 144 S HA -0.147 4.323 4.470 0.000 0.000 0.227 144 S C 1.817 176.445 174.600 0.045 0.000 1.037 144 S CA 1.261 59.519 58.200 0.097 0.000 1.024 144 S CB -0.277 63.035 63.200 0.187 0.000 0.861 144 S HN 0.282 nan 8.310 nan 0.000 0.456 145 L N 0.564 121.720 121.223 -0.112 0.000 2.072 145 L HA -0.039 4.301 4.340 0.000 0.000 0.205 145 L C 2.699 179.538 176.870 -0.052 0.000 1.079 145 L CA 1.069 55.788 54.840 -0.203 0.000 0.752 145 L CB -0.516 41.065 42.059 -0.796 0.000 0.906 145 L HN 0.214 nan 8.230 nan 0.000 0.436 146 R N 0.408 120.817 120.500 -0.152 0.000 2.096 146 R HA -0.176 4.164 4.340 0.000 0.000 0.240 146 R C 2.290 178.652 176.300 0.105 0.000 1.139 146 R CA 1.578 57.686 56.100 0.013 0.000 0.952 146 R CB -0.497 29.804 30.300 0.002 0.000 0.854 146 R HN 0.308 nan 8.270 nan 0.000 0.436 147 I N -0.788 119.846 120.570 0.107 0.000 2.208 147 I HA -0.302 3.868 4.170 0.000 0.000 0.245 147 I C 2.339 178.549 176.117 0.155 0.000 1.097 147 I CA 1.410 62.781 61.300 0.117 0.000 1.363 147 I CB -0.341 37.730 38.000 0.118 0.000 1.051 147 I HN 0.358 nan 8.210 nan 0.000 0.413 148 W N 2.250 123.565 121.300 0.025 0.000 2.363 148 W HA -0.219 4.441 4.660 0.000 0.000 0.296 148 W C 2.504 179.069 176.519 0.077 0.000 1.212 148 W CA 1.541 58.913 57.345 0.046 0.000 1.260 148 W CB -0.089 29.400 29.460 0.049 0.000 1.131 148 W HN -0.102 nan 8.180 nan 0.000 0.530 149 K N 0.167 120.564 120.400 -0.005 0.000 2.057 149 K HA -0.197 4.123 4.320 0.000 0.000 0.206 149 K C 1.617 178.111 176.600 -0.177 0.000 1.050 149 K CA 1.685 57.842 56.287 -0.215 0.000 0.935 149 K CB -0.383 32.224 32.500 0.178 0.000 0.715 149 K HN 0.085 nan 8.250 nan 0.000 0.439 150 N N 0.047 118.714 118.700 -0.056 0.000 2.381 150 N HA -0.077 4.663 4.740 0.000 0.000 0.182 150 N C 1.241 176.702 175.510 -0.081 0.000 1.025 150 N CA 1.063 54.085 53.050 -0.047 0.000 0.888 150 N CB -0.165 38.324 38.487 0.003 0.000 0.965 150 N HN 0.146 nan 8.380 nan 0.000 0.438 151 T N 0.130 114.612 114.554 -0.121 0.000 2.985 151 T HA 0.064 4.414 4.350 0.000 0.000 0.266 151 T C -0.105 174.493 174.700 -0.170 0.000 1.076 151 T CA 0.828 62.860 62.100 -0.113 0.000 1.135 151 T CB 0.101 68.930 68.868 -0.066 0.000 0.890 151 T HN 0.231 nan 8.240 nan 0.000 0.480 152 E N 0.347 120.378 120.200 -0.283 0.000 2.460 152 E HA 0.294 4.644 4.350 0.000 0.000 0.249 152 E C 0.220 176.678 176.600 -0.236 0.000 0.962 152 E CA -0.230 56.019 56.400 -0.252 0.000 0.787 152 E CB 1.468 30.982 29.700 -0.311 0.000 1.341 152 E HN 0.067 nan 8.360 nan 0.000 0.407 153 K N 1.329 121.642 120.400 -0.144 0.000 2.001 153 K HA -0.208 4.112 4.320 0.000 0.000 0.214 153 K C 1.117 177.656 176.600 -0.101 0.000 1.050 153 K CA 1.640 57.863 56.287 -0.107 0.000 0.934 153 K CB 0.150 32.611 32.500 -0.066 0.000 0.718 153 K HN 0.393 nan 8.250 nan 0.000 0.443 154 E N -0.139 120.012 120.200 -0.082 0.000 2.250 154 E HA -0.037 4.313 4.350 0.000 0.000 0.192 154 E C 1.393 177.962 176.600 -0.051 0.000 0.986 154 E CA 0.299 56.666 56.400 -0.055 0.000 0.849 154 E CB 0.125 29.804 29.700 -0.035 0.000 0.797 154 E HN 0.179 nan 8.360 nan 0.000 0.482 155 N N 0.781 119.433 118.700 -0.080 0.000 2.280 155 N HA 0.072 4.812 4.740 0.000 0.000 0.192 155 N C -0.466 175.007 175.510 -0.061 0.000 1.109 155 N CA -0.018 53.007 53.050 -0.042 0.000 0.855 155 N CB 0.603 39.059 38.487 -0.053 0.000 0.974 155 N HN -0.023 nan 8.380 nan 0.000 0.482 156 A N 1.176 123.870 122.820 -0.211 0.000 2.906 156 A HA 0.231 4.551 4.320 0.000 0.000 0.289 156 A C 0.621 178.217 177.584 0.021 0.000 1.675 156 A CA -0.233 51.565 52.037 -0.400 0.000 1.372 156 A CB -0.924 17.646 19.000 -0.716 0.000 1.091 156 A HN 0.263 nan 8.150 nan 0.000 0.579 157 T N -1.016 113.706 114.554 0.280 0.000 2.929 157 T HA 0.404 4.754 4.350 0.000 0.000 0.284 157 T C 1.236 176.140 174.700 0.340 0.000 1.014 157 T CA -0.086 62.170 62.100 0.260 0.000 1.051 157 T CB 1.303 70.289 68.868 0.197 0.000 1.028 157 T HN 1.090 nan 8.240 nan 0.000 0.485 158 V N 0.907 120.930 119.914 0.181 0.000 2.515 158 V HA 0.070 4.190 4.120 0.000 0.000 0.250 158 V C 2.867 179.012 176.094 0.085 0.000 1.058 158 V CA 1.704 64.080 62.300 0.126 0.000 1.064 158 V CB -1.908 29.943 31.823 0.046 0.000 0.675 158 V HN 1.047 nan 8.190 nan 0.000 0.461 159 A N -0.105 122.739 122.820 0.041 0.000 1.917 159 A HA -0.275 4.045 4.320 0.000 0.000 0.219 159 A C 2.193 179.746 177.584 -0.053 0.000 1.182 159 A CA 2.272 54.279 52.037 -0.049 0.000 0.633 159 A CB -1.076 17.841 19.000 -0.139 0.000 0.819 159 A HN 0.750 nan 8.150 nan 0.000 0.448 160 H N -0.752 118.399 119.070 0.134 0.000 2.428 160 H HA 0.073 4.629 4.556 0.000 0.000 0.296 160 H C 2.115 177.483 175.328 0.068 0.000 1.062 160 H CA 1.211 57.350 56.048 0.151 0.000 1.350 160 H CB -0.266 29.661 29.762 0.275 0.000 1.403 160 H HN 0.409 nan 8.280 nan 0.000 0.533 161 L N 0.095 121.397 121.223 0.132 0.000 2.042 161 L HA -0.175 4.165 4.340 0.000 0.000 0.210 161 L C 2.525 179.364 176.870 -0.051 0.000 1.076 161 L CA 0.857 55.632 54.840 -0.109 0.000 0.749 161 L CB -0.288 41.714 42.059 -0.094 0.000 0.893 161 L HN 0.081 nan 8.230 nan 0.000 0.432 162 V N -0.287 119.626 119.914 -0.001 0.000 2.427 162 V HA -0.174 3.946 4.120 0.000 0.000 0.248 162 V C 2.595 178.688 176.094 -0.001 0.000 1.051 162 V CA 1.794 64.091 62.300 -0.006 0.000 1.048 162 V CB -1.221 30.599 31.823 -0.005 0.000 0.666 162 V HN 0.568 nan 8.190 nan 0.000 0.456 163 G N -0.022 108.790 108.800 0.021 0.000 2.459 163 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 163 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 163 G C 1.815 176.729 174.900 0.023 0.000 1.183 163 G CA 1.243 46.366 45.100 0.038 0.000 0.776 163 G HN 0.596 nan 8.290 nan 0.000 0.552 164 A N 0.579 123.405 122.820 0.009 0.000 1.869 164 A HA -0.085 4.235 4.320 0.000 0.000 0.218 164 A C 2.400 179.960 177.584 -0.040 0.000 1.203 164 A CA 1.963 53.978 52.037 -0.037 0.000 0.638 164 A CB -0.646 18.280 19.000 -0.124 0.000 0.831 164 A HN 0.299 nan 8.150 nan 0.000 0.450 165 L N -0.430 120.766 121.223 -0.045 0.000 2.012 165 L HA -0.167 4.173 4.340 0.000 0.000 0.210 165 L C 2.665 179.525 176.870 -0.017 0.000 1.073 165 L CA 2.015 56.836 54.840 -0.032 0.000 0.748 165 L CB -1.035 41.008 42.059 -0.027 0.000 0.891 165 L HN 0.381 nan 8.230 nan 0.000 0.431 166 R N -0.809 119.685 120.500 -0.010 0.000 2.115 166 R HA -0.074 4.266 4.340 0.000 0.000 0.230 166 R C 2.222 178.520 176.300 -0.004 0.000 1.111 166 R CA 1.307 57.404 56.100 -0.005 0.000 0.976 166 R CB -0.346 29.954 30.300 -0.001 0.000 0.870 166 R HN 0.508 nan 8.270 nan 0.000 0.445 167 S N -0.190 115.508 115.700 -0.003 0.000 2.474 167 S HA -0.081 4.389 4.470 0.000 0.000 0.235 167 S C 1.671 176.265 174.600 -0.010 0.000 0.997 167 S CA 0.596 58.794 58.200 -0.003 0.000 0.949 167 S CB -0.126 63.075 63.200 0.002 0.000 0.766 167 S HN 0.319 nan 8.310 nan 0.000 0.517 168 C N 1.661 120.952 119.300 -0.015 0.000 2.693 168 C HA 0.396 4.856 4.460 0.000 0.000 0.286 168 C C 0.823 175.805 174.990 -0.013 0.000 1.277 168 C CA -0.664 58.343 59.018 -0.018 0.000 1.705 168 C CB -1.387 26.338 27.740 -0.024 0.000 1.879 168 C HN 0.496 nan 8.230 nan 0.000 0.607 169 Q N -0.416 119.379 119.800 -0.009 0.000 2.480 169 Q HA -0.221 4.119 4.340 0.000 0.000 0.265 169 Q C 0.124 176.122 176.000 -0.004 0.000 1.072 169 Q CA 1.103 56.903 55.803 -0.006 0.000 1.018 169 Q CB -1.520 27.215 28.738 -0.006 0.000 1.433 169 Q HN 0.739 nan 8.270 nan 0.000 0.513 170 M N 0.044 119.641 119.600 -0.005 0.000 3.590 170 M HA 0.138 4.618 4.480 0.000 0.000 0.214 170 M C 1.047 177.346 176.300 -0.002 0.000 1.306 170 M CA -0.150 55.149 55.300 -0.002 0.000 1.479 170 M CB 0.076 32.675 32.600 -0.002 0.000 1.083 170 M HN 0.040 nan 8.290 nan 0.000 0.617 171 N N 0.780 119.479 118.700 -0.001 0.000 2.207 171 N HA -0.012 4.728 4.740 0.000 0.000 0.182 171 N C 1.631 177.141 175.510 -0.000 0.000 1.020 171 N CA 1.217 54.266 53.050 -0.001 0.000 0.858 171 N CB 0.133 38.619 38.487 -0.001 0.000 0.991 171 N HN 0.502 nan 8.380 nan 0.000 0.427 172 L N 0.938 122.162 121.223 0.001 0.000 2.079 172 L HA -0.128 4.212 4.340 0.000 0.000 0.210 172 L C 2.263 179.135 176.870 0.003 0.000 1.081 172 L CA 0.819 55.660 54.840 0.002 0.000 0.752 172 L CB -0.369 41.691 42.059 0.003 0.000 0.896 172 L HN -0.034 nan 8.230 nan 0.000 0.433 173 V N -0.224 119.692 119.914 0.004 0.000 2.379 173 V HA -0.228 3.892 4.120 0.000 0.000 0.245 173 V C 2.746 178.842 176.094 0.003 0.000 1.044 173 V CA 1.600 63.903 62.300 0.005 0.000 1.036 173 V CB -0.833 30.994 31.823 0.007 0.000 0.664 173 V HN 0.460 nan 8.190 nan 0.000 0.453 174 A N 0.287 123.107 122.820 -0.000 0.000 1.892 174 A HA -0.300 4.020 4.320 0.000 0.000 0.218 174 A C 1.989 179.573 177.584 -0.001 0.000 1.188 174 A CA 2.254 54.290 52.037 -0.002 0.000 0.631 174 A CB -0.772 18.225 19.000 -0.004 0.000 0.822 174 A HN 0.539 nan 8.150 nan 0.000 0.447 175 D N -0.495 119.905 120.400 -0.000 0.000 2.116 175 D HA -0.163 4.477 4.640 0.000 0.000 0.193 175 D C 1.822 178.123 176.300 0.001 0.000 0.998 175 D CA 1.484 55.483 54.000 -0.000 0.000 0.836 175 D CB -0.529 40.271 40.800 -0.000 0.000 0.951 175 D HN 0.330 nan 8.370 nan 0.000 0.449 176 L N 0.630 121.854 121.223 0.002 0.000 2.046 176 L HA -0.127 4.213 4.340 0.000 0.000 0.208 176 L C 2.310 179.183 176.870 0.004 0.000 1.077 176 L CA 1.207 56.049 54.840 0.003 0.000 0.747 176 L CB -0.474 41.588 42.059 0.005 0.000 0.896 176 L HN -0.111 nan 8.230 nan 0.000 0.432 177 V N -0.608 119.310 119.914 0.006 0.000 2.332 177 V HA -0.347 3.773 4.120 0.000 0.000 0.248 177 V C 2.565 178.660 176.094 0.002 0.000 1.055 177 V CA 1.971 64.275 62.300 0.007 0.000 1.038 177 V CB -0.693 31.136 31.823 0.010 0.000 0.651 177 V HN 0.547 nan 8.190 nan 0.000 0.450 178 Q N -0.584 119.216 119.800 0.000 0.000 2.020 178 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 178 Q C 2.447 178.445 176.000 -0.003 0.000 0.982 178 Q CA 1.653 57.455 55.803 -0.003 0.000 0.838 178 Q CB -0.168 28.568 28.738 -0.004 0.000 0.899 178 Q HN 0.621 nan 8.270 nan 0.000 0.423 179 E N -0.097 120.102 120.200 -0.002 0.000 2.153 179 E HA -0.132 4.218 4.350 0.000 0.000 0.194 179 E C 2.135 178.733 176.600 -0.003 0.000 0.988 179 E CA 0.746 57.144 56.400 -0.002 0.000 0.811 179 E CB -0.103 29.596 29.700 -0.001 0.000 0.746 179 E HN 0.174 nan 8.360 nan 0.000 0.466 180 V N 1.363 121.276 119.914 -0.002 0.000 2.307 180 V HA -0.261 3.859 4.120 0.000 0.000 0.245 180 V C 2.572 178.663 176.094 -0.006 0.000 1.045 180 V CA 1.921 64.219 62.300 -0.003 0.000 1.024 180 V CB -0.440 31.382 31.823 -0.002 0.000 0.651 180 V HN 0.201 nan 8.190 nan 0.000 0.449 181 Q N 0.249 120.045 119.800 -0.007 0.000 2.084 181 Q HA -0.259 4.081 4.340 0.000 0.000 0.202 181 Q C 2.132 178.127 176.000 -0.008 0.000 0.978 181 Q CA 2.250 58.047 55.803 -0.009 0.000 0.844 181 Q CB -0.468 28.266 28.738 -0.008 0.000 0.898 181 Q HN 0.646 nan 8.270 nan 0.000 0.426 182 Q N -0.241 119.555 119.800 -0.006 0.000 2.050 182 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 182 Q C 1.906 177.903 176.000 -0.006 0.000 0.980 182 Q CA 2.277 58.077 55.803 -0.006 0.000 0.840 182 Q CB -0.854 27.881 28.738 -0.005 0.000 0.898 182 Q HN 0.438 nan 8.270 nan 0.000 0.424 183 A N 0.543 123.360 122.820 -0.005 0.000 1.908 183 A HA -0.239 4.081 4.320 0.000 0.000 0.218 183 A C 2.146 179.726 177.584 -0.006 0.000 1.181 183 A CA 1.783 53.817 52.037 -0.005 0.000 0.627 183 A CB -0.573 18.425 19.000 -0.004 0.000 0.818 183 A HN 0.441 nan 8.150 nan 0.000 0.445 184 R N -0.441 120.054 120.500 -0.008 0.000 2.096 184 R HA -0.117 4.223 4.340 0.000 0.000 0.235 184 R C 1.562 177.857 176.300 -0.009 0.000 1.127 184 R CA 1.370 57.465 56.100 -0.009 0.000 0.968 184 R CB -0.427 29.865 30.300 -0.013 0.000 0.861 184 R HN 0.492 nan 8.270 nan 0.000 0.440 185 D N 0.748 121.143 120.400 -0.008 0.000 2.182 185 D HA -0.145 4.496 4.640 0.000 0.000 0.201 185 D C 1.681 177.977 176.300 -0.006 0.000 0.986 185 D CA 1.126 55.122 54.000 -0.007 0.000 0.847 185 D CB 0.023 40.819 40.800 -0.007 0.000 0.942 185 D HN 0.247 nan 8.370 nan 0.000 0.467 186 L N 0.156 121.375 121.223 -0.006 0.000 2.558 186 L HA 0.029 4.369 4.340 0.000 0.000 0.225 186 L C 2.169 179.036 176.870 -0.005 0.000 1.128 186 L CA 0.272 55.109 54.840 -0.005 0.000 0.868 186 L CB 0.034 42.091 42.059 -0.004 0.000 1.006 186 L HN -0.087 nan 8.230 nan 0.000 0.454 187 Q N -0.644 119.153 119.800 -0.005 0.000 2.226 187 Q HA -0.070 4.270 4.340 0.000 0.000 0.199 187 Q C 1.852 177.849 176.000 -0.005 0.000 0.945 187 Q CA 0.372 56.172 55.803 -0.005 0.000 0.861 187 Q CB -0.005 28.730 28.738 -0.006 0.000 0.953 187 Q HN 0.385 nan 8.270 nan 0.000 0.490 188 N N 1.299 119.996 118.700 -0.006 0.000 2.096 188 N HA -0.249 4.491 4.740 0.000 0.000 0.195 188 N C 1.779 177.286 175.510 -0.005 0.000 1.017 188 N CA 1.288 54.334 53.050 -0.006 0.000 0.870 188 N CB 0.063 38.546 38.487 -0.006 0.000 1.024 188 N HN 0.125 nan 8.380 nan 0.000 0.434 189 R N 0.358 120.856 120.500 -0.004 0.000 2.062 189 R HA 0.020 4.360 4.340 0.000 0.000 0.229 189 R C 2.315 178.613 176.300 -0.003 0.000 1.128 189 R CA 0.943 57.041 56.100 -0.004 0.000 0.960 189 R CB -0.727 29.571 30.300 -0.003 0.000 0.855 189 R HN 0.169 nan 8.270 nan 0.000 0.432 190 S N -0.687 115.011 115.700 -0.003 0.000 2.335 190 S HA 0.049 4.519 4.470 0.000 0.000 0.217 190 S C 0.975 175.573 174.600 -0.003 0.000 1.032 190 S CA 1.082 59.280 58.200 -0.003 0.000 0.985 190 S CB -0.263 62.935 63.200 -0.003 0.000 0.896 190 S HN 0.531 nan 8.310 nan 0.000 0.445 191 G N 0.000 108.798 108.800 -0.003 0.000 5.446 191 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 191 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 191 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 191 G HN 0.000 nan 8.290 nan 0.000 0.925