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 2wvr_1_B DATA FIRST_RESID 86 DATA SEQUENCE FDLMIKENPS SQYWKEVAEK RRKALYEALK ENEKLHKEIE QKDNEIARLK DATA SEQUENCE KENKELAEVA EHVQYMAELI ERLN 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 86 F HA 0.000 nan 4.527 nan 0.000 0.000 86 F C 0.000 175.801 175.800 0.002 0.000 0.000 86 F CA 0.000 58.002 58.000 0.003 0.000 0.000 86 F CB 0.000 39.004 39.000 0.007 0.000 0.000 87 D N 0.864 121.318 120.400 0.090 0.000 2.525 87 D HA 0.384 5.024 4.640 0.001 0.000 0.229 87 D C 0.770 177.063 176.300 -0.013 0.000 1.202 87 D CA 0.474 54.450 54.000 -0.039 0.000 0.828 87 D CB 0.045 40.892 40.800 0.079 0.000 1.008 87 D HN 0.329 nan 8.370 nan 0.000 0.493 88 L N -0.898 120.331 121.223 0.010 0.000 2.920 88 L HA 0.310 4.651 4.340 0.001 0.000 0.257 88 L C 1.609 178.465 176.870 -0.024 0.000 1.150 88 L CA 0.068 54.914 54.840 0.009 0.000 0.959 88 L CB 0.162 42.254 42.059 0.055 0.000 1.321 88 L HN 0.039 nan 8.230 nan 0.000 0.555 89 M N 0.133 119.709 119.600 -0.039 0.000 2.545 89 M HA 0.179 4.659 4.480 0.001 0.000 0.264 89 M C 0.575 176.838 176.300 -0.061 0.000 1.155 89 M CA 0.180 55.456 55.300 -0.039 0.000 1.162 89 M CB 0.540 33.122 32.600 -0.029 0.000 1.330 89 M HN -0.034 nan 8.290 nan 0.000 0.479 90 I N 2.674 123.189 120.570 -0.091 0.000 2.845 90 I HA -0.132 4.039 4.170 0.001 0.000 0.296 90 I C 1.315 177.382 176.117 -0.084 0.000 1.216 90 I CA 0.660 61.902 61.300 -0.097 0.000 1.438 90 I CB -0.273 37.649 38.000 -0.129 0.000 1.342 90 I HN 0.456 nan 8.210 nan 0.000 0.577 91 K N 5.214 125.577 120.400 -0.062 0.000 2.067 91 K HA 0.068 4.389 4.320 0.001 0.000 0.203 91 K C 0.526 177.098 176.600 -0.046 0.000 1.048 91 K CA 0.430 56.689 56.287 -0.047 0.000 0.954 91 K CB 0.242 32.723 32.500 -0.032 0.000 0.737 91 K HN 0.708 nan 8.250 nan 0.000 0.444 92 E N 1.498 121.673 120.200 -0.042 0.000 2.700 92 E HA 0.088 4.438 4.350 0.001 0.000 0.253 92 E C -0.859 175.721 176.600 -0.034 0.000 1.175 92 E CA -0.955 55.430 56.400 -0.026 0.000 1.010 92 E CB 0.476 30.168 29.700 -0.014 0.000 1.284 92 E HN 0.357 nan 8.360 nan 0.000 0.557 93 N N 1.596 120.302 118.700 0.010 0.000 1.920 93 N HA -0.091 4.650 4.740 0.001 0.000 0.307 93 N C -2.396 173.110 175.510 -0.008 0.000 1.305 93 N CA -0.665 52.419 53.050 0.058 0.000 0.800 93 N CB -0.399 38.141 38.487 0.089 0.000 1.035 93 N HN 0.074 nan 8.380 nan 0.000 0.498 94 P HA 0.057 nan 4.420 nan 0.000 0.289 94 P C 0.309 177.574 177.300 -0.057 0.000 1.299 94 P CA -0.640 62.300 63.100 -0.267 0.000 0.766 94 P CB 0.427 31.577 31.700 -0.918 0.000 1.226 95 S N -1.248 114.421 115.700 -0.051 0.000 2.632 95 S HA 0.026 4.497 4.470 0.001 0.000 0.254 95 S C 1.586 176.301 174.600 0.191 0.000 1.291 95 S CA 0.629 58.870 58.200 0.068 0.000 0.974 95 S CB -0.314 62.931 63.200 0.076 0.000 1.016 95 S HN 0.459 nan 8.310 nan 0.000 0.579 96 S N -0.178 115.634 115.700 0.187 0.000 2.362 96 S HA -0.071 4.400 4.470 0.001 0.000 0.221 96 S C 1.963 176.707 174.600 0.241 0.000 1.032 96 S CA 1.074 59.412 58.200 0.229 0.000 0.973 96 S CB -0.855 62.434 63.200 0.148 0.000 0.849 96 S HN 0.748 nan 8.310 nan 0.000 0.465 97 Q N -0.765 119.140 119.800 0.174 0.000 2.369 97 Q HA 0.016 4.356 4.340 0.001 0.000 0.206 97 Q C 1.568 177.633 176.000 0.108 0.000 0.963 97 Q CA 1.023 56.905 55.803 0.132 0.000 0.894 97 Q CB -0.290 28.506 28.738 0.097 0.000 0.965 97 Q HN 0.791 nan 8.270 nan 0.000 0.475 98 Y N -0.338 119.947 120.300 -0.024 0.000 2.030 98 Y HA -0.331 4.220 4.550 0.001 0.000 0.274 98 Y C 1.376 177.170 175.900 -0.176 0.000 1.153 98 Y CA 1.950 59.943 58.100 -0.178 0.000 1.115 98 Y CB -0.289 37.943 38.460 -0.380 0.000 0.969 98 Y HN 0.141 nan 8.280 nan 0.000 0.488 99 W N 0.848 122.343 121.300 0.325 0.000 2.363 99 W HA -0.139 4.521 4.660 0.001 0.000 0.296 99 W C 2.606 179.160 176.519 0.057 0.000 1.212 99 W CA 1.440 58.903 57.345 0.197 0.000 1.260 99 W CB -0.347 29.220 29.460 0.179 0.000 1.131 99 W HN -0.005 nan 8.180 nan 0.000 0.530 100 K N 0.796 121.348 120.400 0.253 0.000 2.152 100 K HA -0.258 4.062 4.320 0.001 0.000 0.206 100 K C 1.794 178.426 176.600 0.054 0.000 1.048 100 K CA 1.860 58.227 56.287 0.133 0.000 0.933 100 K CB -0.050 32.513 32.500 0.106 0.000 0.721 100 K HN 0.007 nan 8.250 nan 0.000 0.447 101 E N -0.035 120.155 120.200 -0.017 0.000 2.051 101 E HA -0.064 4.287 4.350 0.001 0.000 0.189 101 E C 1.793 178.332 176.600 -0.102 0.000 0.979 101 E CA 0.833 57.179 56.400 -0.091 0.000 0.803 101 E CB 0.053 29.643 29.700 -0.183 0.000 0.761 101 E HN 0.076 nan 8.360 nan 0.000 0.451 102 V N 0.839 120.665 119.914 -0.146 0.000 2.407 102 V HA -0.243 3.878 4.120 0.001 0.000 0.248 102 V C 2.261 178.384 176.094 0.049 0.000 1.055 102 V CA 1.711 63.967 62.300 -0.073 0.000 1.049 102 V CB -0.791 30.994 31.823 -0.063 0.000 0.662 102 V HN 0.401 nan 8.190 nan 0.000 0.455 103 A N 0.128 123.012 122.820 0.106 0.000 1.883 103 A HA -0.280 4.041 4.320 0.001 0.000 0.217 103 A C 2.202 179.820 177.584 0.057 0.000 1.186 103 A CA 2.203 54.302 52.037 0.104 0.000 0.624 103 A CB -0.508 18.563 19.000 0.118 0.000 0.822 103 A HN 0.578 nan 8.150 nan 0.000 0.444 104 E N 0.081 120.302 120.200 0.035 0.000 2.051 104 E HA -0.177 4.174 4.350 0.001 0.000 0.192 104 E C 2.014 178.621 176.600 0.012 0.000 0.991 104 E CA 1.535 57.946 56.400 0.017 0.000 0.799 104 E CB -0.182 29.520 29.700 0.003 0.000 0.748 104 E HN 0.316 nan 8.360 nan 0.000 0.449 105 K N 0.552 120.952 120.400 -0.000 0.000 2.059 105 K HA -0.177 4.144 4.320 0.001 0.000 0.212 105 K C 2.264 178.876 176.600 0.020 0.000 1.050 105 K CA 1.702 57.987 56.287 -0.003 0.000 0.927 105 K CB -0.301 32.184 32.500 -0.026 0.000 0.714 105 K HN 0.204 nan 8.250 nan 0.000 0.447 106 R N -0.042 120.479 120.500 0.035 0.000 2.066 106 R HA -0.075 4.266 4.340 0.001 0.000 0.232 106 R C 2.521 178.852 176.300 0.053 0.000 1.131 106 R CA 1.100 57.229 56.100 0.048 0.000 0.955 106 R CB -0.395 29.943 30.300 0.064 0.000 0.851 106 R HN 0.219 nan 8.270 nan 0.000 0.432 107 R N 1.746 122.277 120.500 0.051 0.000 2.113 107 R HA -0.201 4.139 4.340 0.001 0.000 0.244 107 R C 1.945 178.288 176.300 0.072 0.000 1.142 107 R CA 1.896 58.030 56.100 0.058 0.000 0.953 107 R CB -0.067 30.258 30.300 0.042 0.000 0.860 107 R HN 0.144 nan 8.270 nan 0.000 0.438 108 K N -0.135 120.295 120.400 0.049 0.000 1.991 108 K HA -0.156 4.165 4.320 0.001 0.000 0.212 108 K C 2.194 178.849 176.600 0.092 0.000 1.049 108 K CA 1.676 57.995 56.287 0.053 0.000 0.932 108 K CB -0.322 32.192 32.500 0.023 0.000 0.717 108 K HN 0.276 nan 8.250 nan 0.000 0.441 109 A N 1.609 124.469 122.820 0.066 0.000 1.903 109 A HA -0.219 4.102 4.320 0.001 0.000 0.219 109 A C 2.138 179.767 177.584 0.076 0.000 1.191 109 A CA 1.705 53.780 52.037 0.063 0.000 0.638 109 A CB -0.772 18.254 19.000 0.044 0.000 0.823 109 A HN 0.321 nan 8.150 nan 0.000 0.451 110 L N -1.885 119.387 121.223 0.080 0.000 2.127 110 L HA -0.180 4.161 4.340 0.001 0.000 0.211 110 L C 2.208 179.132 176.870 0.090 0.000 1.089 110 L CA 2.343 57.228 54.840 0.074 0.000 0.757 110 L CB -0.779 41.324 42.059 0.074 0.000 0.899 110 L HN 0.515 nan 8.230 nan 0.000 0.434 111 Y N 0.515 120.822 120.300 0.013 0.000 2.130 111 Y HA -0.173 4.378 4.550 0.001 0.000 0.287 111 Y C 2.458 178.366 175.900 0.012 0.000 1.124 111 Y CA 2.043 60.150 58.100 0.012 0.000 1.118 111 Y CB -0.132 38.334 38.460 0.010 0.000 0.994 111 Y HN 0.309 nan 8.280 nan 0.000 0.497 112 E N 0.065 120.376 120.200 0.184 0.000 2.209 112 E HA -0.259 4.092 4.350 0.001 0.000 0.196 112 E C 2.201 178.807 176.600 0.009 0.000 0.993 112 E CA 0.774 57.231 56.400 0.095 0.000 0.819 112 E CB -0.282 29.475 29.700 0.095 0.000 0.745 112 E HN 0.579 nan 8.360 nan 0.000 0.477 113 A N 1.332 124.154 122.820 0.004 0.000 1.825 113 A HA -0.174 4.147 4.320 0.001 0.000 0.214 113 A C 2.117 179.670 177.584 -0.051 0.000 1.206 113 A CA 1.087 53.116 52.037 -0.014 0.000 0.609 113 A CB -0.682 18.318 19.000 0.001 0.000 0.851 113 A HN 0.102 nan 8.150 nan 0.000 0.445 114 L N 0.252 121.422 121.223 -0.088 0.000 2.081 114 L HA -0.223 4.118 4.340 0.001 0.000 0.212 114 L C 2.436 179.219 176.870 -0.144 0.000 1.080 114 L CA 2.364 57.133 54.840 -0.118 0.000 0.754 114 L CB -0.720 41.235 42.059 -0.173 0.000 0.893 114 L HN 0.523 nan 8.230 nan 0.000 0.433 115 K N -0.308 119.966 120.400 -0.210 0.000 2.009 115 K HA -0.216 4.105 4.320 0.001 0.000 0.210 115 K C 2.066 178.626 176.600 -0.066 0.000 1.049 115 K CA 1.658 57.848 56.287 -0.161 0.000 0.929 115 K CB -0.113 32.304 32.500 -0.138 0.000 0.714 115 K HN 0.342 nan 8.250 nan 0.000 0.440 116 E N 0.187 120.360 120.200 -0.046 0.000 2.097 116 E HA -0.223 4.128 4.350 0.001 0.000 0.196 116 E C 1.818 178.401 176.600 -0.028 0.000 1.000 116 E CA 1.546 57.930 56.400 -0.027 0.000 0.804 116 E CB -0.095 29.591 29.700 -0.022 0.000 0.740 116 E HN 0.374 nan 8.360 nan 0.000 0.454 117 N N 0.744 119.428 118.700 -0.026 0.000 2.084 117 N HA -0.173 4.568 4.740 0.001 0.000 0.190 117 N C 1.633 177.186 175.510 0.072 0.000 1.030 117 N CA 0.958 54.004 53.050 -0.008 0.000 0.849 117 N CB -0.368 38.133 38.487 0.022 0.000 1.012 117 N HN 0.229 nan 8.380 nan 0.000 0.423 118 E N 0.784 121.025 120.200 0.069 0.000 2.265 118 E HA -0.162 4.189 4.350 0.001 0.000 0.196 118 E C 1.775 178.411 176.600 0.060 0.000 0.996 118 E CA 0.767 57.217 56.400 0.083 0.000 0.832 118 E CB 0.134 29.839 29.700 0.009 0.000 0.756 118 E HN 0.331 nan 8.360 nan 0.000 0.491 119 K N 0.383 120.796 120.400 0.022 0.000 2.103 119 K HA -0.104 4.217 4.320 0.001 0.000 0.204 119 K C 1.987 178.591 176.600 0.007 0.000 1.052 119 K CA 0.812 57.106 56.287 0.011 0.000 0.945 119 K CB 0.018 32.517 32.500 -0.002 0.000 0.722 119 K HN 0.180 nan 8.250 nan 0.000 0.443 120 L N 0.191 121.403 121.223 -0.019 0.000 2.095 120 L HA -0.098 4.243 4.340 0.001 0.000 0.204 120 L C 2.562 179.398 176.870 -0.057 0.000 1.080 120 L CA 0.721 55.525 54.840 -0.060 0.000 0.759 120 L CB -0.811 41.178 42.059 -0.116 0.000 0.914 120 L HN 0.324 nan 8.230 nan 0.000 0.439 121 H N 1.000 120.061 119.070 -0.015 0.000 2.460 121 H HA -0.161 4.396 4.556 0.001 0.000 0.297 121 H C 1.982 177.303 175.328 -0.011 0.000 1.103 121 H CA 1.449 57.489 56.048 -0.013 0.000 1.292 121 H CB 0.196 29.949 29.762 -0.016 0.000 1.376 121 H HN 0.343 nan 8.280 nan 0.000 0.531 122 K N -0.037 120.424 120.400 0.101 0.000 2.284 122 K HA -0.016 4.304 4.320 0.001 0.000 0.198 122 K C 2.086 178.703 176.600 0.029 0.000 1.048 122 K CA 0.224 56.544 56.287 0.055 0.000 0.987 122 K CB 0.510 33.034 32.500 0.040 0.000 0.800 122 K HN 0.253 nan 8.250 nan 0.000 0.486 123 E N 1.454 121.663 120.200 0.016 0.000 2.072 123 E HA -0.115 4.236 4.350 0.001 0.000 0.190 123 E C 1.852 178.451 176.600 -0.001 0.000 0.982 123 E CA 0.721 57.123 56.400 0.003 0.000 0.803 123 E CB 0.107 29.802 29.700 -0.007 0.000 0.755 123 E HN 0.169 nan 8.360 nan 0.000 0.453 124 I N 1.563 122.129 120.570 -0.006 0.000 2.099 124 I HA -0.318 3.853 4.170 0.001 0.000 0.239 124 I C 2.763 178.886 176.117 0.010 0.000 1.066 124 I CA 1.759 63.056 61.300 -0.006 0.000 1.324 124 I CB -0.571 37.420 38.000 -0.015 0.000 1.037 124 I HN 0.320 nan 8.210 nan 0.000 0.401 125 E N 1.114 121.329 120.200 0.025 0.000 2.086 125 E HA -0.393 3.958 4.350 0.001 0.000 0.205 125 E C 2.188 178.798 176.600 0.015 0.000 1.027 125 E CA 2.314 58.729 56.400 0.025 0.000 0.830 125 E CB -0.324 29.396 29.700 0.033 0.000 0.751 125 E HN 0.540 nan 8.360 nan 0.000 0.456 126 Q N 0.209 120.016 119.800 0.013 0.000 2.181 126 Q HA -0.197 4.144 4.340 0.001 0.000 0.205 126 Q C 1.719 177.723 176.000 0.006 0.000 0.980 126 Q CA 1.821 57.630 55.803 0.009 0.000 0.862 126 Q CB 0.068 28.811 28.738 0.007 0.000 0.905 126 Q HN 0.232 nan 8.270 nan 0.000 0.429 127 K N -0.408 119.995 120.400 0.004 0.000 2.323 127 K HA -0.003 4.318 4.320 0.001 0.000 0.197 127 K C 1.215 177.817 176.600 0.003 0.000 1.043 127 K CA 0.493 56.781 56.287 0.002 0.000 0.997 127 K CB 0.379 32.879 32.500 -0.001 0.000 0.807 127 K HN 0.163 nan 8.250 nan 0.000 0.497 128 D N 1.221 121.625 120.400 0.005 0.000 2.310 128 D HA -0.071 4.569 4.640 0.001 0.000 0.212 128 D C 0.993 177.297 176.300 0.006 0.000 0.965 128 D CA 0.995 54.998 54.000 0.006 0.000 0.879 128 D CB 0.031 40.836 40.800 0.009 0.000 0.921 128 D HN 0.316 nan 8.370 nan 0.000 0.510 129 N N -0.056 118.647 118.700 0.006 0.000 2.402 129 N HA -0.078 4.663 4.740 0.001 0.000 0.174 129 N C 1.588 177.101 175.510 0.004 0.000 1.027 129 N CA 0.134 53.187 53.050 0.005 0.000 0.891 129 N CB 0.284 38.774 38.487 0.006 0.000 1.016 129 N HN -0.006 nan 8.380 nan 0.000 0.439 130 E N 1.962 122.164 120.200 0.004 0.000 2.072 130 E HA -0.063 4.288 4.350 0.001 0.000 0.191 130 E C 1.731 178.333 176.600 0.003 0.000 0.985 130 E CA 0.953 57.355 56.400 0.003 0.000 0.801 130 E CB -0.126 29.575 29.700 0.002 0.000 0.750 130 E HN 0.279 nan 8.360 nan 0.000 0.452 131 I N 0.423 120.995 120.570 0.003 0.000 2.208 131 I HA -0.303 3.867 4.170 0.001 0.000 0.245 131 I C 2.346 178.465 176.117 0.003 0.000 1.097 131 I CA 1.069 62.370 61.300 0.002 0.000 1.363 131 I CB -0.440 37.561 38.000 0.002 0.000 1.051 131 I HN 0.262 nan 8.210 nan 0.000 0.413 132 A N 0.983 123.805 122.820 0.003 0.000 1.858 132 A HA -0.261 4.060 4.320 0.001 0.000 0.216 132 A C 2.425 180.011 177.584 0.004 0.000 1.190 132 A CA 1.883 53.922 52.037 0.003 0.000 0.617 132 A CB -0.755 18.247 19.000 0.004 0.000 0.827 132 A HN 0.390 nan 8.150 nan 0.000 0.443 133 R N -0.069 120.433 120.500 0.004 0.000 2.115 133 R HA -0.199 4.142 4.340 0.001 0.000 0.239 133 R C 2.009 178.312 176.300 0.004 0.000 1.133 133 R CA 2.297 58.399 56.100 0.004 0.000 0.935 133 R CB -0.665 29.637 30.300 0.004 0.000 0.853 133 R HN 0.489 nan 8.270 nan 0.000 0.433 134 L N 0.567 121.792 121.223 0.004 0.000 2.046 134 L HA -0.112 4.228 4.340 0.001 0.000 0.208 134 L C 2.810 179.682 176.870 0.004 0.000 1.077 134 L CA 1.598 56.440 54.840 0.004 0.000 0.747 134 L CB -0.473 41.588 42.059 0.003 0.000 0.896 134 L HN 0.250 nan 8.230 nan 0.000 0.432 135 K N 0.437 120.839 120.400 0.003 0.000 2.360 135 K HA -0.223 4.098 4.320 0.001 0.000 0.201 135 K C 2.142 178.744 176.600 0.003 0.000 1.046 135 K CA 1.096 57.385 56.287 0.003 0.000 0.940 135 K CB 0.074 32.575 32.500 0.002 0.000 0.748 135 K HN 0.181 nan 8.250 nan 0.000 0.465 136 K N 0.678 121.080 120.400 0.004 0.000 2.021 136 K HA -0.139 4.182 4.320 0.001 0.000 0.205 136 K C 1.535 178.138 176.600 0.005 0.000 1.047 136 K CA 1.484 57.773 56.287 0.004 0.000 0.943 136 K CB 0.100 32.602 32.500 0.005 0.000 0.725 136 K HN 0.008 nan 8.250 nan 0.000 0.439 137 E N 0.852 121.056 120.200 0.006 0.000 2.160 137 E HA -0.177 4.173 4.350 0.001 0.000 0.195 137 E C 1.778 178.383 176.600 0.008 0.000 0.991 137 E CA 1.352 57.757 56.400 0.008 0.000 0.810 137 E CB -0.110 29.595 29.700 0.008 0.000 0.742 137 E HN 0.298 nan 8.360 nan 0.000 0.466 138 N N 0.501 119.204 118.700 0.006 0.000 2.036 138 N HA -0.219 4.522 4.740 0.001 0.000 0.195 138 N C 1.516 177.028 175.510 0.003 0.000 1.037 138 N CA 1.381 54.434 53.050 0.004 0.000 0.855 138 N CB -0.141 38.347 38.487 0.003 0.000 1.033 138 N HN 0.090 nan 8.380 nan 0.000 0.423 139 K N 0.752 121.154 120.400 0.002 0.000 2.103 139 K HA -0.054 4.266 4.320 0.001 0.000 0.204 139 K C 1.739 178.340 176.600 0.002 0.000 1.052 139 K CA 1.059 57.346 56.287 -0.001 0.000 0.945 139 K CB -0.020 32.479 32.500 -0.002 0.000 0.722 139 K HN 0.176 nan 8.250 nan 0.000 0.443 140 E N -0.115 120.090 120.200 0.007 0.000 2.268 140 E HA -0.149 4.202 4.350 0.001 0.000 0.195 140 E C 1.499 178.111 176.600 0.020 0.000 0.995 140 E CA 0.679 57.087 56.400 0.013 0.000 0.836 140 E CB 0.224 29.932 29.700 0.014 0.000 0.763 140 E HN 0.180 nan 8.360 nan 0.000 0.491 141 L N -0.632 120.602 121.223 0.017 0.000 2.286 141 L HA 0.165 4.506 4.340 0.001 0.000 0.203 141 L C 2.119 179.001 176.870 0.020 0.000 1.068 141 L CA 1.099 55.953 54.840 0.024 0.000 0.811 141 L CB -0.473 41.598 42.059 0.020 0.000 0.989 141 L HN 0.038 nan 8.230 nan 0.000 0.467 142 A N -0.695 122.128 122.820 0.006 0.000 2.076 142 A HA -0.249 4.072 4.320 0.001 0.000 0.220 142 A C 2.252 179.821 177.584 -0.026 0.000 1.160 142 A CA 1.785 53.819 52.037 -0.006 0.000 0.653 142 A CB -0.504 18.491 19.000 -0.010 0.000 0.801 142 A HN 0.478 nan 8.150 nan 0.000 0.455 143 E N -0.681 119.508 120.200 -0.018 0.000 2.208 143 E HA -0.060 4.290 4.350 0.001 0.000 0.193 143 E C 1.385 177.961 176.600 -0.041 0.000 0.988 143 E CA 1.019 57.396 56.400 -0.037 0.000 0.828 143 E CB 0.059 29.756 29.700 -0.005 0.000 0.763 143 E HN 0.361 nan 8.360 nan 0.000 0.478 144 V N 0.019 119.957 119.914 0.041 0.000 3.354 144 V HA 0.089 4.210 4.120 0.001 0.000 0.258 144 V C 1.812 178.014 176.094 0.180 0.000 1.159 144 V CA 1.061 63.471 62.300 0.183 0.000 1.125 144 V CB 0.617 32.529 31.823 0.149 0.000 0.774 144 V HN 0.323 nan 8.190 nan 0.000 0.464 145 A N 0.042 122.890 122.820 0.047 0.000 2.021 145 A HA -0.061 4.260 4.320 0.001 0.000 0.216 145 A C 2.008 179.596 177.584 0.005 0.000 1.163 145 A CA 0.884 52.946 52.037 0.042 0.000 0.676 145 A CB -0.200 18.813 19.000 0.021 0.000 0.818 145 A HN 0.556 nan 8.150 nan 0.000 0.453 146 E N -0.197 119.947 120.200 -0.093 0.000 2.130 146 E HA -0.232 4.118 4.350 0.001 0.000 0.196 146 E C 1.611 178.173 176.600 -0.065 0.000 0.998 146 E CA 1.378 57.708 56.400 -0.118 0.000 0.806 146 E CB -0.420 29.155 29.700 -0.207 0.000 0.738 146 E HN 0.690 nan 8.360 nan 0.000 0.459 147 H N 0.508 119.621 119.070 0.071 0.000 2.650 147 H HA -0.214 4.342 4.556 0.000 0.000 0.297 147 H C 2.413 177.811 175.328 0.116 0.000 1.038 147 H CA 1.534 57.660 56.048 0.129 0.000 1.103 147 H CB -1.114 28.720 29.762 0.121 0.000 1.451 147 H HN 0.109 nan 8.280 nan 0.000 0.680 148 V N 0.593 120.639 119.914 0.221 0.000 2.378 148 V HA -0.496 3.625 4.120 0.001 0.000 0.169 148 V C 2.640 178.787 176.094 0.088 0.000 0.985 148 V CA 3.764 66.129 62.300 0.110 0.000 1.533 148 V CB -1.006 30.861 31.823 0.073 0.000 1.063 148 V HN 0.674 nan 8.190 nan 0.000 0.467 149 Q N -0.736 119.120 119.800 0.093 0.000 2.047 149 Q HA -0.297 4.044 4.340 0.001 0.000 0.211 149 Q C 1.944 178.013 176.000 0.115 0.000 1.005 149 Q CA 3.218 59.071 55.803 0.084 0.000 0.866 149 Q CB -0.974 27.811 28.738 0.079 0.000 0.938 149 Q HN 0.968 nan 8.270 nan 0.000 0.414 150 Y N -0.041 120.285 120.300 0.043 0.000 2.207 150 Y HA -0.249 4.301 4.550 0.001 0.000 0.287 150 Y C 1.746 177.670 175.900 0.040 0.000 1.156 150 Y CA 2.080 60.207 58.100 0.046 0.000 1.182 150 Y CB -0.311 38.192 38.460 0.070 0.000 0.979 150 Y HN 0.157 nan 8.280 nan 0.000 0.521 151 M N 0.315 119.804 119.600 -0.184 0.000 2.091 151 M HA -0.158 4.322 4.480 0.001 0.000 0.259 151 M C 2.601 178.786 176.300 -0.192 0.000 1.076 151 M CA 1.777 56.906 55.300 -0.286 0.000 1.111 151 M CB -1.875 30.660 32.600 -0.108 0.000 1.291 151 M HN 0.381 nan 8.290 nan 0.000 0.417 152 A N 0.503 123.272 122.820 -0.084 0.000 1.915 152 A HA -0.254 4.066 4.320 0.001 0.000 0.220 152 A C 2.060 179.608 177.584 -0.060 0.000 1.198 152 A CA 2.425 54.429 52.037 -0.054 0.000 0.647 152 A CB -1.084 17.905 19.000 -0.018 0.000 0.825 152 A HN 0.664 nan 8.150 nan 0.000 0.456 153 E N -0.660 119.511 120.200 -0.050 0.000 2.038 153 E HA -0.192 4.158 4.350 0.001 0.000 0.195 153 E C 2.093 178.654 176.600 -0.064 0.000 1.000 153 E CA 1.132 57.514 56.400 -0.030 0.000 0.803 153 E CB -0.358 29.354 29.700 0.020 0.000 0.750 153 E HN 0.637 nan 8.360 nan 0.000 0.448 154 L N 1.126 122.259 121.223 -0.150 0.000 1.978 154 L HA -0.279 4.062 4.340 0.001 0.000 0.218 154 L C 2.482 179.285 176.870 -0.111 0.000 1.075 154 L CA 1.427 56.163 54.840 -0.173 0.000 0.767 154 L CB -0.290 41.537 42.059 -0.388 0.000 0.890 154 L HN 0.212 nan 8.230 nan 0.000 0.434 155 I N -0.253 120.246 120.570 -0.118 0.000 2.091 155 I HA -0.410 3.760 4.170 0.001 0.000 0.239 155 I C 2.551 178.639 176.117 -0.049 0.000 1.061 155 I CA 1.969 63.223 61.300 -0.077 0.000 1.317 155 I CB -0.456 37.502 38.000 -0.070 0.000 1.031 155 I HN 0.436 nan 8.210 nan 0.000 0.401 156 E N 0.860 121.035 120.200 -0.042 0.000 2.130 156 E HA -0.304 4.047 4.350 0.001 0.000 0.196 156 E C 2.391 178.979 176.600 -0.020 0.000 0.998 156 E CA 1.341 57.726 56.400 -0.025 0.000 0.806 156 E CB -0.054 29.635 29.700 -0.019 0.000 0.738 156 E HN 0.283 nan 8.360 nan 0.000 0.459 157 R N 0.288 120.774 120.500 -0.022 0.000 2.073 157 R HA -0.127 4.214 4.340 0.001 0.000 0.234 157 R C 2.517 178.809 176.300 -0.014 0.000 1.134 157 R CA 1.247 57.340 56.100 -0.013 0.000 0.952 157 R CB -0.292 30.003 30.300 -0.008 0.000 0.850 157 R HN 0.266 nan 8.270 nan 0.000 0.433 158 L N 0.533 121.743 121.223 -0.022 0.000 2.191 158 L HA -0.123 4.217 4.340 0.001 0.000 0.212 158 L C 1.578 178.439 176.870 -0.016 0.000 1.103 158 L CA 0.793 55.621 54.840 -0.020 0.000 0.769 158 L CB -0.447 41.595 42.059 -0.029 0.000 0.908 158 L HN 0.304 nan 8.230 nan 0.000 0.438 159 N N 0.000 118.690 118.700 -0.017 0.000 0.000 159 N HA 0.000 4.741 4.740 0.001 0.000 0.000 159 N CA 0.000 53.042 53.050 -0.014 0.000 0.000 159 N CB 0.000 38.478 38.487 -0.016 0.000 0.000 159 N HN 0.000 nan 8.380 nan 0.000 0.000