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 3bbo_1_5 DATA FIRST_RESID 91 DATA SEQUENCE KMKTHKASAK RFRVTGKGKI VRRRAGKQHL LAKKNTKRKN RLSKLIQVDR DATA SEQUENCE SDYDNVIGAL PY 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 91 K HA 0.000 nan 4.320 nan 0.000 0.191 91 K C 0.000 176.591 176.600 -0.015 0.000 0.988 91 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 91 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 92 M N 0.823 120.410 119.600 -0.022 0.000 2.530 92 M HA 0.401 4.881 4.480 0.000 0.000 0.307 92 M C -0.081 176.208 176.300 -0.019 0.000 1.161 92 M CA -1.029 54.260 55.300 -0.018 0.000 0.903 92 M CB 2.012 34.601 32.600 -0.019 0.000 1.711 92 M HN -0.232 nan 8.290 nan 0.000 0.451 93 K N 2.879 123.269 120.400 -0.016 0.000 2.253 93 K HA 0.051 4.371 4.320 0.000 0.000 0.273 93 K C 0.006 176.599 176.600 -0.011 0.000 1.118 93 K CA 0.178 56.453 56.287 -0.019 0.000 1.100 93 K CB -0.849 31.636 32.500 -0.024 0.000 0.932 93 K HN 0.778 nan 8.250 nan 0.000 0.433 94 T N 0.347 114.896 114.554 -0.009 0.000 2.870 94 T HA -0.008 4.342 4.350 0.000 0.000 0.300 94 T C 0.432 175.157 174.700 0.043 0.000 0.989 94 T CA -0.641 61.469 62.100 0.017 0.000 1.139 94 T CB 0.666 69.536 68.868 0.004 0.000 0.920 94 T HN 0.401 nan 8.240 nan 0.000 0.537 95 H N 2.710 121.772 119.070 -0.014 0.000 3.138 95 H HA 0.110 4.666 4.556 0.000 0.000 0.275 95 H C 0.822 176.127 175.328 -0.039 0.000 0.997 95 H CA 0.056 56.094 56.048 -0.016 0.000 1.460 95 H CB 1.146 30.909 29.762 0.002 0.000 1.524 95 H HN 0.815 nan 8.280 nan 0.000 0.532 96 K N 4.591 125.006 120.400 0.025 0.000 2.021 96 K HA 0.045 4.365 4.320 0.000 0.000 0.205 96 K C 1.984 178.623 176.600 0.066 0.000 1.047 96 K CA 1.305 57.605 56.287 0.021 0.000 0.943 96 K CB -0.429 32.043 32.500 -0.047 0.000 0.725 96 K HN 0.576 nan 8.250 nan 0.000 0.439 97 A N 0.353 123.232 122.820 0.097 0.000 2.194 97 A HA -0.159 4.161 4.320 0.000 0.000 0.220 97 A C 2.006 179.634 177.584 0.073 0.000 1.162 97 A CA 2.206 54.315 52.037 0.120 0.000 0.674 97 A CB -0.825 18.275 19.000 0.167 0.000 0.789 97 A HN 0.560 nan 8.150 nan 0.000 0.470 98 S N -1.163 114.581 115.700 0.073 0.000 2.468 98 S HA 0.350 4.820 4.470 0.000 0.000 0.226 98 S C 2.065 176.039 174.600 -1.042 0.000 1.051 98 S CA 0.770 58.690 58.200 -0.466 0.000 0.943 98 S CB -0.482 62.397 63.200 -0.535 0.000 0.810 98 S HN 0.766 nan 8.310 nan 0.000 0.509 99 A N 2.401 124.881 122.820 -0.567 0.000 1.969 99 A HA 0.064 4.384 4.320 0.000 0.000 0.218 99 A C 2.063 179.395 177.584 -0.421 0.000 1.169 99 A CA 1.180 52.903 52.037 -0.523 0.000 0.635 99 A CB -0.539 18.382 19.000 -0.131 0.000 0.810 99 A HN 0.555 nan 8.150 nan 0.000 0.445 100 K N -0.989 119.238 120.400 -0.289 0.000 2.525 100 K HA 0.003 4.323 4.320 0.000 0.000 0.192 100 K C 1.871 178.347 176.600 -0.206 0.000 1.029 100 K CA 0.598 56.775 56.287 -0.183 0.000 1.029 100 K CB 0.079 32.515 32.500 -0.107 0.000 0.814 100 K HN 0.518 nan 8.250 nan 0.000 0.503 101 R N 0.504 120.788 120.500 -0.360 0.000 1.966 101 R HA 0.077 4.417 4.340 0.000 0.000 0.191 101 R C 0.261 176.450 176.300 -0.185 0.000 1.542 101 R CA -0.021 55.924 56.100 -0.258 0.000 1.210 101 R CB 0.046 30.197 30.300 -0.248 0.000 1.039 101 R HN 0.017 nan 8.270 nan 0.000 0.476 102 F N 0.746 120.682 119.950 -0.024 0.000 2.403 102 F HA 0.446 4.973 4.527 0.000 0.000 0.320 102 F C -0.241 175.552 175.800 -0.012 0.000 1.176 102 F CA -0.973 57.014 58.000 -0.022 0.000 1.206 102 F CB 0.322 39.302 39.000 -0.033 0.000 1.235 102 F HN 0.040 nan 8.300 nan 0.000 0.565 103 R N 1.690 122.394 120.500 0.341 0.000 2.631 103 R HA 0.432 4.772 4.340 0.000 0.000 0.289 103 R C -2.057 174.332 176.300 0.149 0.000 1.303 103 R CA -0.592 55.640 56.100 0.219 0.000 0.989 103 R CB 1.288 31.653 30.300 0.109 0.000 1.208 103 R HN 0.747 nan 8.270 nan 0.000 0.461 104 V N 4.414 124.410 119.914 0.137 0.000 2.486 104 V HA -0.125 3.995 4.120 0.000 0.000 0.290 104 V C 1.845 177.967 176.094 0.047 0.000 0.991 104 V CA 1.147 63.480 62.300 0.055 0.000 1.142 104 V CB 0.722 32.576 31.823 0.052 0.000 0.926 104 V HN 0.905 nan 8.190 nan 0.000 0.472 105 T N 4.323 118.894 114.554 0.028 0.000 2.523 105 T HA 0.013 4.363 4.350 0.000 0.000 0.253 105 T C 1.418 176.126 174.700 0.014 0.000 1.139 105 T CA 2.081 64.193 62.100 0.021 0.000 1.230 105 T CB -0.135 68.740 68.868 0.012 0.000 0.871 105 T HN 0.889 nan 8.240 nan 0.000 0.396 106 G N -0.621 108.182 108.800 0.005 0.000 3.408 106 G HA2 0.168 4.128 3.960 0.000 0.000 0.214 106 G HA3 0.168 4.128 3.960 0.000 0.000 0.214 106 G C 1.073 175.969 174.900 -0.007 0.000 1.557 106 G CA -0.050 45.049 45.100 -0.002 0.000 0.801 106 G HN 0.449 nan 8.290 nan 0.000 0.883 107 K N 1.071 121.467 120.400 -0.007 0.000 2.611 107 K HA 0.314 4.634 4.320 0.000 0.000 0.193 107 K C 1.460 178.053 176.600 -0.011 0.000 1.026 107 K CA 0.487 56.769 56.287 -0.009 0.000 1.063 107 K CB 0.138 32.633 32.500 -0.008 0.000 0.839 107 K HN 0.590 nan 8.250 nan 0.000 0.505 108 G N 1.788 110.582 108.800 -0.010 0.000 2.157 108 G HA2 -0.297 3.664 3.960 0.000 0.000 0.248 108 G HA3 -0.297 3.664 3.960 0.000 0.000 0.248 108 G C -0.253 174.627 174.900 -0.033 0.000 0.979 108 G CA -0.094 44.996 45.100 -0.016 0.000 0.650 108 G HN 0.298 nan 8.290 nan 0.000 0.529 109 K N -0.038 120.346 120.400 -0.025 0.000 2.237 109 K HA 0.542 4.862 4.320 0.000 0.000 0.270 109 K C 0.257 176.833 176.600 -0.040 0.000 1.015 109 K CA -0.526 55.742 56.287 -0.031 0.000 0.949 109 K CB 1.737 34.227 32.500 -0.016 0.000 0.976 109 K HN 0.263 nan 8.250 nan 0.000 0.472 110 I N 3.351 123.887 120.570 -0.057 0.000 2.316 110 I HA 0.067 4.237 4.170 0.000 0.000 0.286 110 I C -0.828 175.287 176.117 -0.003 0.000 1.107 110 I CA -0.773 60.489 61.300 -0.063 0.000 1.219 110 I CB 0.450 38.361 38.000 -0.150 0.000 1.455 110 I HN 0.217 nan 8.210 nan 0.000 0.498 111 V N 7.933 127.860 119.914 0.023 0.000 2.377 111 V HA 0.159 4.279 4.120 0.000 0.000 0.254 111 V C 0.701 176.827 176.094 0.053 0.000 1.060 111 V CA -0.071 62.248 62.300 0.031 0.000 1.068 111 V CB -0.070 31.769 31.823 0.028 0.000 1.113 111 V HN 0.639 nan 8.190 nan 0.000 0.484 112 R N 5.017 125.546 120.500 0.048 0.000 2.265 112 R HA 0.383 4.723 4.340 0.000 0.000 0.319 112 R C 0.483 176.802 176.300 0.033 0.000 1.006 112 R CA -0.724 55.411 56.100 0.058 0.000 0.880 112 R CB 0.781 31.118 30.300 0.062 0.000 1.077 112 R HN 0.732 nan 8.270 nan 0.000 0.454 113 R N 2.776 123.291 120.500 0.025 0.000 2.861 113 R HA 0.029 4.369 4.340 0.000 0.000 0.268 113 R C 0.083 176.386 176.300 0.006 0.000 1.027 113 R CA -0.178 55.927 56.100 0.009 0.000 1.163 113 R CB 0.588 30.887 30.300 -0.002 0.000 1.060 113 R HN 0.557 nan 8.270 nan 0.000 0.483 114 R N 0.306 120.806 120.500 -0.001 0.000 2.980 114 R HA 0.126 4.466 4.340 0.000 0.000 0.285 114 R C -0.253 176.044 176.300 -0.005 0.000 1.072 114 R CA 0.475 56.575 56.100 -0.001 0.000 1.203 114 R CB -0.154 30.143 30.300 -0.004 0.000 1.163 114 R HN 0.720 nan 8.270 nan 0.000 0.545 115 A N -1.342 121.476 122.820 -0.003 0.000 2.350 115 A HA 0.548 4.868 4.320 0.000 0.000 0.318 115 A C 0.580 178.160 177.584 -0.007 0.000 1.132 115 A CA -0.135 51.900 52.037 -0.004 0.000 0.811 115 A CB 1.173 20.175 19.000 0.003 0.000 1.313 115 A HN 0.754 nan 8.150 nan 0.000 0.454 116 G N 0.018 108.814 108.800 -0.007 0.000 2.233 116 G HA2 -0.275 3.685 3.960 0.000 0.000 0.270 116 G HA3 -0.275 3.685 3.960 0.000 0.000 0.270 116 G C 0.911 175.805 174.900 -0.010 0.000 1.011 116 G CA 0.997 46.095 45.100 -0.003 0.000 0.762 116 G HN 0.760 nan 8.290 nan 0.000 0.511 117 K N -0.074 120.309 120.400 -0.027 0.000 2.244 117 K HA 0.087 4.407 4.320 0.000 0.000 0.200 117 K C 1.272 177.822 176.600 -0.083 0.000 1.052 117 K CA 0.396 56.658 56.287 -0.040 0.000 0.980 117 K CB 0.030 32.505 32.500 -0.041 0.000 0.838 117 K HN 0.598 nan 8.250 nan 0.000 0.481 118 Q N 2.308 122.032 119.800 -0.128 0.000 2.348 118 Q HA -0.089 4.251 4.340 0.000 0.000 0.280 118 Q C -0.613 175.237 176.000 -0.250 0.000 1.239 118 Q CA 0.398 56.022 55.803 -0.299 0.000 0.967 118 Q CB -0.330 28.270 28.738 -0.229 0.000 1.307 118 Q HN 0.296 nan 8.270 nan 0.000 0.441 119 H N 0.773 119.844 119.070 0.002 0.000 3.612 119 H HA -0.299 4.257 4.556 0.000 0.000 0.212 119 H C 1.224 176.553 175.328 0.002 0.000 1.041 119 H CA 1.216 57.265 56.048 0.002 0.000 1.205 119 H CB -1.596 28.166 29.762 0.001 0.000 1.159 119 H HN 0.836 nan 8.280 nan 0.000 0.323 120 L N -1.888 119.371 121.223 0.059 0.000 3.461 120 L HA -0.444 3.896 4.340 0.000 0.000 0.094 120 L C 1.633 178.532 176.870 0.049 0.000 4.424 120 L CA 1.988 56.852 54.840 0.040 0.000 0.523 120 L CB -1.377 40.705 42.059 0.037 0.000 3.542 120 L HN 0.369 nan 8.230 nan 0.000 0.792 121 L N -1.545 119.716 121.223 0.064 0.000 4.367 121 L HA -0.283 4.058 4.340 0.000 0.000 0.424 121 L C 0.605 177.493 176.870 0.031 0.000 1.152 121 L CA 0.669 55.539 54.840 0.050 0.000 0.974 121 L CB -1.538 40.555 42.059 0.057 0.000 2.012 121 L HN 0.665 nan 8.230 nan 0.000 0.922 122 A N -1.134 121.701 122.820 0.027 0.000 2.643 122 A HA 0.463 4.783 4.320 0.000 0.000 0.295 122 A C 0.911 178.505 177.584 0.016 0.000 1.065 122 A CA -0.152 51.897 52.037 0.019 0.000 0.986 122 A CB 0.275 19.284 19.000 0.016 0.000 1.212 122 A HN 0.234 nan 8.150 nan 0.000 0.516 123 K N 0.182 120.592 120.400 0.017 0.000 1.888 123 K HA -0.183 4.137 4.320 0.000 0.000 0.330 123 K C 0.199 176.807 176.600 0.014 0.000 1.719 123 K CA 1.512 57.808 56.287 0.014 0.000 0.669 123 K CB -0.997 31.509 32.500 0.010 0.000 0.941 123 K HN 0.726 nan 8.250 nan 0.000 0.795 124 K N 2.415 122.821 120.400 0.011 0.000 2.258 124 K HA 0.179 4.499 4.320 0.000 0.000 0.264 124 K C 0.226 176.831 176.600 0.009 0.000 1.007 124 K CA 0.438 56.731 56.287 0.010 0.000 0.941 124 K CB 0.357 32.862 32.500 0.008 0.000 0.966 124 K HN 0.527 nan 8.250 nan 0.000 0.480 125 N N -0.681 118.025 118.700 0.009 0.000 2.075 125 N HA -0.030 4.711 4.740 0.000 0.000 0.226 125 N C -1.199 174.314 175.510 0.006 0.000 1.343 125 N CA 0.339 53.393 53.050 0.008 0.000 0.881 125 N CB 0.577 39.069 38.487 0.008 0.000 1.100 125 N HN 0.837 nan 8.380 nan 0.000 0.495 126 T N 2.542 117.099 114.554 0.006 0.000 0.788 126 T HA -0.287 4.063 4.350 0.000 0.000 0.746 126 T C 0.287 174.990 174.700 0.005 0.000 0.988 126 T CA 1.458 63.561 62.100 0.005 0.000 3.940 126 T CB -0.856 68.015 68.868 0.005 0.000 2.225 126 T HN 0.684 nan 8.240 nan 0.000 0.384 127 K N 2.021 122.424 120.400 0.005 0.000 2.948 127 K HA -0.328 3.992 4.320 0.000 0.000 0.253 127 K C 0.824 177.427 176.600 0.004 0.000 0.970 127 K CA 1.813 58.102 56.287 0.004 0.000 0.716 127 K CB -0.712 31.790 32.500 0.003 0.000 1.249 127 K HN 0.600 nan 8.250 nan 0.000 0.483 128 R N 1.925 122.427 120.500 0.004 0.000 2.167 128 R HA 0.009 4.350 4.340 0.000 0.000 0.195 128 R C 1.271 177.572 176.300 0.003 0.000 1.027 128 R CA 1.468 57.570 56.100 0.003 0.000 1.114 128 R CB -0.044 30.259 30.300 0.004 0.000 1.075 128 R HN 0.389 nan 8.270 nan 0.000 0.538 129 K N 1.022 121.425 120.400 0.004 0.000 2.519 129 K HA -0.050 4.270 4.320 0.000 0.000 0.196 129 K C 1.435 178.036 176.600 0.001 0.000 1.041 129 K CA 1.382 57.670 56.287 0.002 0.000 0.954 129 K CB -0.560 31.943 32.500 0.005 0.000 0.774 129 K HN 0.134 nan 8.250 nan 0.000 0.480 130 N N 1.239 119.940 118.700 0.002 0.000 2.368 130 N HA -0.048 4.692 4.740 0.000 0.000 0.176 130 N C 0.603 176.114 175.510 0.001 0.000 1.021 130 N CA 0.392 53.443 53.050 0.002 0.000 0.888 130 N CB 0.208 38.697 38.487 0.003 0.000 0.995 130 N HN 0.044 nan 8.380 nan 0.000 0.437 131 R N 0.845 121.345 120.500 0.001 0.000 2.404 131 R HA 0.215 4.556 4.340 0.000 0.000 0.236 131 R C -0.334 175.966 176.300 -0.000 0.000 1.044 131 R CA -0.038 56.062 56.100 0.001 0.000 1.133 131 R CB -0.524 29.777 30.300 0.001 0.000 1.142 131 R HN 0.283 nan 8.270 nan 0.000 0.512 132 L N 0.296 121.518 121.223 -0.002 0.000 2.295 132 L HA 0.258 4.598 4.340 0.000 0.000 0.281 132 L C 0.733 177.600 176.870 -0.005 0.000 1.018 132 L CA -0.219 54.619 54.840 -0.004 0.000 0.841 132 L CB 1.628 43.682 42.059 -0.007 0.000 1.218 132 L HN 0.006 nan 8.230 nan 0.000 0.424 133 S N 3.114 118.812 115.700 -0.003 0.000 3.657 133 S HA 0.504 4.974 4.470 0.000 0.000 0.183 133 S C -0.645 173.954 174.600 -0.001 0.000 0.995 133 S CA -0.222 57.977 58.200 -0.002 0.000 1.333 133 S CB 0.931 64.131 63.200 -0.000 0.000 1.197 133 S HN 0.547 nan 8.310 nan 0.000 0.856 134 K N 0.841 121.243 120.400 0.003 0.000 2.652 134 K HA 0.519 4.839 4.320 0.000 0.000 0.249 134 K C -1.879 174.726 176.600 0.008 0.000 0.986 134 K CA -0.372 55.919 56.287 0.007 0.000 0.867 134 K CB 1.715 34.221 32.500 0.009 0.000 1.201 134 K HN 0.190 nan 8.250 nan 0.000 0.450 135 L N 1.973 123.202 121.223 0.009 0.000 2.391 135 L HA 0.604 4.944 4.340 0.000 0.000 0.266 135 L C -0.172 176.704 176.870 0.011 0.000 1.035 135 L CA -0.937 53.908 54.840 0.008 0.000 0.877 135 L CB 0.746 42.809 42.059 0.007 0.000 1.504 135 L HN 0.579 nan 8.230 nan 0.000 0.503 136 I N -0.326 120.248 120.570 0.007 0.000 2.603 136 I HA 0.360 4.530 4.170 0.000 0.000 0.300 136 I C -0.790 175.329 176.117 0.004 0.000 1.017 136 I CA -0.660 60.643 61.300 0.005 0.000 1.098 136 I CB 1.546 39.546 38.000 0.000 0.000 1.279 136 I HN 0.461 nan 8.210 nan 0.000 0.437 137 Q N 5.071 124.872 119.800 0.002 0.000 2.221 137 Q HA 0.503 4.843 4.340 0.000 0.000 0.242 137 Q C -0.770 175.228 176.000 -0.003 0.000 0.940 137 Q CA -0.478 55.327 55.803 0.002 0.000 0.896 137 Q CB 2.213 30.953 28.738 0.003 0.000 1.226 137 Q HN 0.558 nan 8.270 nan 0.000 0.463 138 V N -2.609 117.305 119.914 0.000 0.000 3.040 138 V HA 0.536 4.656 4.120 0.000 0.000 0.312 138 V C 0.169 176.264 176.094 0.002 0.000 1.115 138 V CA -0.659 61.640 62.300 -0.001 0.000 0.998 138 V CB 2.135 33.958 31.823 -0.000 0.000 1.042 138 V HN 0.834 nan 8.190 nan 0.000 0.433 139 D N 0.648 121.049 120.400 0.001 0.000 4.520 139 D HA -0.327 4.313 4.640 0.000 0.000 0.212 139 D C 1.575 177.883 176.300 0.012 0.000 0.773 139 D CA 2.552 56.554 54.000 0.004 0.000 1.822 139 D CB -0.690 40.111 40.800 0.002 0.000 1.073 139 D HN 0.844 nan 8.370 nan 0.000 0.411 140 R N 1.738 122.249 120.500 0.018 0.000 2.211 140 R HA -0.086 4.254 4.340 0.000 0.000 0.240 140 R C 2.139 178.468 176.300 0.049 0.000 1.144 140 R CA 2.584 58.708 56.100 0.040 0.000 0.992 140 R CB -0.715 29.609 30.300 0.040 0.000 0.869 140 R HN 0.473 nan 8.270 nan 0.000 0.462 141 S N -0.437 115.271 115.700 0.014 0.000 2.465 141 S HA -0.118 4.352 4.470 0.000 0.000 0.241 141 S C 0.895 175.484 174.600 -0.019 0.000 1.000 141 S CA 1.260 59.448 58.200 -0.020 0.000 0.964 141 S CB -0.214 62.967 63.200 -0.032 0.000 0.763 141 S HN 0.348 nan 8.310 nan 0.000 0.512 142 D N -0.452 119.962 120.400 0.023 0.000 2.352 142 D HA 0.069 4.709 4.640 0.000 0.000 0.232 142 D C 0.479 176.846 176.300 0.112 0.000 1.055 142 D CA 0.477 54.499 54.000 0.038 0.000 0.891 142 D CB 0.049 40.870 40.800 0.035 0.000 0.897 142 D HN 0.633 nan 8.370 nan 0.000 0.529 143 Y N 0.080 120.344 120.300 -0.060 0.000 2.515 143 Y HA 0.094 4.644 4.550 0.000 0.000 0.267 143 Y C 0.711 176.565 175.900 -0.076 0.000 1.058 143 Y CA -0.048 58.020 58.100 -0.053 0.000 1.231 143 Y CB 0.796 39.236 38.460 -0.032 0.000 1.350 143 Y HN -0.247 nan 8.280 nan 0.000 0.554 144 D N -0.511 119.808 120.400 -0.135 0.000 2.305 144 D HA -0.012 4.628 4.640 0.000 0.000 0.206 144 D C 1.225 177.256 176.300 -0.449 0.000 0.974 144 D CA 0.948 54.796 54.000 -0.253 0.000 0.871 144 D CB 0.137 40.841 40.800 -0.160 0.000 0.947 144 D HN 0.271 nan 8.370 nan 0.000 0.516 145 N N -0.352 118.132 118.700 -0.360 0.000 2.395 145 N HA -0.042 4.698 4.740 0.000 0.000 0.175 145 N C 1.603 176.957 175.510 -0.260 0.000 1.029 145 N CA 0.097 52.919 53.050 -0.381 0.000 0.897 145 N CB 0.073 38.414 38.487 -0.244 0.000 0.991 145 N HN -0.030 nan 8.380 nan 0.000 0.441 146 V N 0.993 120.781 119.914 -0.210 0.000 2.626 146 V HA -0.089 4.031 4.120 0.000 0.000 0.252 146 V C 1.601 177.587 176.094 -0.180 0.000 1.067 146 V CA 1.152 63.359 62.300 -0.156 0.000 1.081 146 V CB -0.362 31.397 31.823 -0.107 0.000 0.686 146 V HN 0.236 nan 8.190 nan 0.000 0.468 147 I N 1.032 121.449 120.570 -0.254 0.000 2.142 147 I HA -0.096 4.074 4.170 0.000 0.000 0.240 147 I C 1.961 178.044 176.117 -0.056 0.000 1.078 147 I CA 1.752 62.945 61.300 -0.178 0.000 1.343 147 I CB -0.751 37.130 38.000 -0.197 0.000 1.046 147 I HN 0.467 nan 8.210 nan 0.000 0.405 148 G N -0.114 108.666 108.800 -0.034 0.000 3.882 148 G HA2 0.426 4.386 3.960 0.000 0.000 0.283 148 G HA3 0.426 4.386 3.960 0.000 0.000 0.283 148 G C 1.188 176.047 174.900 -0.068 0.000 1.283 148 G CA 0.393 45.516 45.100 0.039 0.000 1.402 148 G HN 0.368 nan 8.290 nan 0.000 0.618 149 A N 0.528 123.283 122.820 -0.108 0.000 1.902 149 A HA 0.009 4.329 4.320 0.000 0.000 0.217 149 A C 2.229 179.634 177.584 -0.298 0.000 1.181 149 A CA 1.135 53.090 52.037 -0.136 0.000 0.623 149 A CB -0.144 18.797 19.000 -0.097 0.000 0.818 149 A HN 0.418 nan 8.150 nan 0.000 0.443 150 L N -0.438 120.599 121.223 -0.310 0.000 2.005 150 L HA -0.034 4.306 4.340 0.000 0.000 0.207 150 L C -0.526 175.935 176.870 -0.682 0.000 1.072 150 L CA 1.965 56.502 54.840 -0.505 0.000 0.744 150 L CB -1.656 40.252 42.059 -0.251 0.000 0.895 150 L HN 0.165 nan 8.230 nan 0.000 0.433 151 P HA -0.137 nan 4.420 nan 0.000 0.223 151 P C -0.635 176.664 177.300 -0.001 0.000 1.144 151 P CA 0.514 63.548 63.100 -0.110 0.000 0.783 151 P CB -0.027 31.687 31.700 0.022 0.000 0.771 152 Y N 0.000 120.322 120.300 0.037 0.000 0.000 152 Y HA 0.000 4.550 4.550 0.000 0.000 0.000 152 Y CA 0.000 58.112 58.100 0.020 0.000 0.000 152 Y CB 0.000 38.470 38.460 0.016 0.000 0.000 152 Y HN 0.000 nan 8.280 nan 0.000 0.000