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 2kdf_1_C DATA FIRST_RESID 77 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 77 M HA 0.000 nan 4.480 nan 0.000 0.000 77 M C 0.000 176.244 176.300 -0.093 0.000 0.000 77 M CA 0.000 55.270 55.300 -0.050 0.000 0.000 77 M CB 0.000 32.579 32.600 -0.035 0.000 0.000 78 Q N 4.803 124.525 119.800 -0.129 0.000 2.296 78 Q HA 0.568 4.897 4.340 -0.019 0.000 0.263 78 Q C -0.637 175.130 176.000 -0.388 0.000 1.026 78 Q CA -0.249 55.402 55.803 -0.253 0.000 0.912 78 Q CB 0.949 29.523 28.738 -0.274 0.000 1.198 78 Q HN 0.858 nan 8.270 nan 0.000 0.407 79 I N -0.888 119.467 120.570 -0.360 0.000 2.577 79 I HA 0.592 4.750 4.170 -0.019 0.000 0.305 79 I C -1.003 174.829 176.117 -0.475 0.000 0.986 79 I CA -1.227 59.891 61.300 -0.303 0.000 1.189 79 I CB 0.912 38.838 38.000 -0.123 0.000 1.355 79 I HN 0.333 nan 8.210 nan 0.000 0.476 80 F N 3.492 123.444 119.950 0.002 0.000 2.421 80 F HA 0.620 5.134 4.527 -0.022 0.000 0.337 80 F C -0.102 175.686 175.800 -0.019 0.000 1.105 80 F CA -0.752 57.243 58.000 -0.009 0.000 1.049 80 F CB 1.992 40.985 39.000 -0.011 0.000 1.139 80 F HN 0.128 nan 8.300 nan 0.000 0.479 81 V N 3.785 123.775 119.914 0.127 0.000 2.409 81 V HA 0.325 4.434 4.120 -0.019 0.000 0.290 81 V C -0.118 175.994 176.094 0.030 0.000 1.017 81 V CA -1.151 61.180 62.300 0.051 0.000 0.841 81 V CB 1.378 33.213 31.823 0.021 0.000 1.003 81 V HN 0.661 nan 8.190 nan 0.000 0.426 82 K N 2.080 122.464 120.400 -0.026 0.000 2.098 82 K HA 0.717 5.026 4.320 -0.019 0.000 0.244 82 K C 0.574 177.170 176.600 -0.007 0.000 1.014 82 K CA -0.230 56.037 56.287 -0.033 0.000 0.917 82 K CB 1.418 33.850 32.500 -0.114 0.000 1.072 82 K HN 0.898 nan 8.250 nan 0.000 0.477 83 T N -2.669 111.891 114.554 0.009 0.000 2.633 83 T HA 0.348 4.686 4.350 -0.019 0.000 0.262 83 T C 0.429 175.148 174.700 0.032 0.000 0.920 83 T CA -0.887 61.227 62.100 0.024 0.000 1.062 83 T CB 0.268 69.147 68.868 0.019 0.000 1.390 83 T HN 0.349 nan 8.240 nan 0.000 0.549 84 L N 1.513 122.753 121.223 0.029 0.000 2.783 84 L HA 0.312 4.640 4.340 -0.019 0.000 0.236 84 L C 0.904 177.785 176.870 0.019 0.000 1.225 84 L CA 0.123 54.980 54.840 0.028 0.000 1.026 84 L CB -0.228 41.846 42.059 0.024 0.000 1.314 84 L HN 1.055 nan 8.230 nan 0.000 0.489 85 T N -5.317 109.247 114.554 0.017 0.000 3.641 85 T HA 0.234 4.572 4.350 -0.019 0.000 0.313 85 T C 0.888 175.594 174.700 0.010 0.000 0.952 85 T CA 0.121 62.229 62.100 0.012 0.000 1.004 85 T CB 0.632 69.506 68.868 0.011 0.000 1.209 85 T HN 0.210 nan 8.240 nan 0.000 0.493 86 G N 1.789 110.595 108.800 0.010 0.000 2.295 86 G HA2 -0.246 3.703 3.960 -0.019 0.000 0.287 86 G HA3 -0.246 3.703 3.960 -0.019 0.000 0.287 86 G C -0.270 174.633 174.900 0.005 0.000 1.055 86 G CA 0.308 45.411 45.100 0.005 0.000 0.922 86 G HN 0.792 nan 8.290 nan 0.000 0.503 87 K N 0.390 120.795 120.400 0.009 0.000 2.463 87 K HA 0.549 4.857 4.320 -0.019 0.000 0.255 87 K C -0.545 176.067 176.600 0.020 0.000 0.942 87 K CA -0.501 55.794 56.287 0.014 0.000 0.814 87 K CB 1.261 33.770 32.500 0.015 0.000 1.122 87 K HN 0.108 nan 8.250 nan 0.000 0.425 88 T N 4.434 119.008 114.554 0.034 0.000 2.829 88 T HA 0.517 4.855 4.350 -0.019 0.000 0.280 88 T C -0.064 174.697 174.700 0.102 0.000 0.999 88 T CA -0.567 61.574 62.100 0.068 0.000 0.983 88 T CB 0.957 69.865 68.868 0.067 0.000 0.968 88 T HN 0.406 nan 8.240 nan 0.000 0.446 89 I N 2.006 122.636 120.570 0.100 0.000 2.530 89 I HA 0.386 4.545 4.170 -0.019 0.000 0.297 89 I C 0.068 176.205 176.117 0.033 0.000 1.011 89 I CA -0.835 60.503 61.300 0.064 0.000 1.107 89 I CB 2.169 40.182 38.000 0.021 0.000 1.285 89 I HN 0.490 nan 8.210 nan 0.000 0.436 90 T N 6.888 121.419 114.554 -0.038 0.000 2.758 90 T HA 0.617 4.955 4.350 -0.019 0.000 0.285 90 T C -0.354 174.219 174.700 -0.210 0.000 0.981 90 T CA -0.402 61.529 62.100 -0.281 0.000 0.965 90 T CB 0.668 69.375 68.868 -0.267 0.000 0.927 90 T HN 0.261 nan 8.240 nan 0.000 0.448 91 L N 3.145 124.226 121.223 -0.237 0.000 2.381 91 L HA 0.425 4.754 4.340 -0.019 0.000 0.274 91 L C 0.167 176.944 176.870 -0.154 0.000 0.988 91 L CA -0.927 53.825 54.840 -0.148 0.000 0.824 91 L CB 2.057 44.053 42.059 -0.105 0.000 1.263 91 L HN 0.575 nan 8.230 nan 0.000 0.410 92 E N 3.158 123.288 120.200 -0.117 0.000 2.159 92 E HA 0.251 4.589 4.350 -0.019 0.000 0.272 92 E C -0.167 176.387 176.600 -0.077 0.000 1.138 92 E CA -0.103 56.239 56.400 -0.098 0.000 0.915 92 E CB 0.739 30.396 29.700 -0.071 0.000 1.028 92 E HN 0.414 nan 8.360 nan 0.000 0.423 93 V N -0.208 119.659 119.914 -0.079 0.000 3.204 93 V HA 0.603 4.712 4.120 -0.019 0.000 0.308 93 V C -0.250 175.815 176.094 -0.049 0.000 1.324 93 V CA -0.886 61.379 62.300 -0.059 0.000 1.042 93 V CB 1.998 33.782 31.823 -0.065 0.000 1.167 93 V HN 0.507 nan 8.190 nan 0.000 0.478 94 E N -0.131 120.045 120.200 -0.040 0.000 2.446 94 E HA 0.484 4.823 4.350 -0.019 0.000 0.276 94 E C -2.445 174.137 176.600 -0.030 0.000 0.969 94 E CA -1.638 54.743 56.400 -0.032 0.000 0.800 94 E CB 2.937 32.622 29.700 -0.025 0.000 1.341 94 E HN 0.560 nan 8.360 nan 0.000 0.460 95 P HA -0.044 nan 4.420 nan 0.000 0.233 95 P C 0.767 178.059 177.300 -0.014 0.000 1.167 95 P CA 0.889 63.976 63.100 -0.022 0.000 0.770 95 P CB 0.335 32.024 31.700 -0.019 0.000 0.837 96 S N -0.780 114.912 115.700 -0.013 0.000 2.582 96 S HA 0.140 4.598 4.470 -0.019 0.000 0.234 96 S C 0.095 174.692 174.600 -0.007 0.000 0.961 96 S CA -0.418 57.777 58.200 -0.008 0.000 0.953 96 S CB -0.690 62.505 63.200 -0.009 0.000 0.800 96 S HN -0.050 nan 8.310 nan 0.000 0.471 97 D N 2.369 122.763 120.400 -0.010 0.000 2.255 97 D HA 0.275 4.903 4.640 -0.019 0.000 0.249 97 D C 0.466 176.765 176.300 -0.003 0.000 1.078 97 D CA 0.194 54.187 54.000 -0.011 0.000 0.896 97 D CB 1.475 42.261 40.800 -0.022 0.000 1.194 97 D HN 0.321 nan 8.370 nan 0.000 0.429 98 T N -0.462 114.092 114.554 -0.001 0.000 2.899 98 T HA 0.145 4.483 4.350 -0.019 0.000 0.295 98 T C 1.631 176.329 174.700 -0.003 0.000 1.033 98 T CA -0.792 61.313 62.100 0.008 0.000 1.084 98 T CB 0.661 69.533 68.868 0.007 0.000 0.979 98 T HN 0.132 nan 8.240 nan 0.000 0.532 99 I N 0.877 121.446 120.570 -0.001 0.000 2.286 99 I HA -0.116 4.042 4.170 -0.019 0.000 0.248 99 I C 2.533 178.638 176.117 -0.020 0.000 1.115 99 I CA 1.570 62.853 61.300 -0.027 0.000 1.392 99 I CB -1.317 36.659 38.000 -0.040 0.000 1.065 99 I HN 0.933 nan 8.210 nan 0.000 0.418 100 E N 1.080 121.275 120.200 -0.009 0.000 2.153 100 E HA -0.213 4.125 4.350 -0.019 0.000 0.194 100 E C 1.985 178.579 176.600 -0.010 0.000 0.988 100 E CA 1.149 57.545 56.400 -0.007 0.000 0.811 100 E CB 0.006 29.706 29.700 -0.001 0.000 0.746 100 E HN 0.501 nan 8.360 nan 0.000 0.466 101 N N -0.336 118.357 118.700 -0.011 0.000 2.142 101 N HA -0.136 4.592 4.740 -0.019 0.000 0.186 101 N C 1.881 177.379 175.510 -0.020 0.000 1.023 101 N CA 1.276 54.317 53.050 -0.014 0.000 0.852 101 N CB 0.181 38.660 38.487 -0.013 0.000 0.998 101 N HN 0.068 nan 8.380 nan 0.000 0.424 102 V N 2.030 121.930 119.914 -0.024 0.000 2.343 102 V HA -0.207 3.902 4.120 -0.019 0.000 0.247 102 V C 2.168 178.247 176.094 -0.025 0.000 1.051 102 V CA 1.505 63.787 62.300 -0.031 0.000 1.036 102 V CB -0.373 31.426 31.823 -0.039 0.000 0.654 102 V HN 0.260 nan 8.190 nan 0.000 0.451 103 K N 0.306 120.693 120.400 -0.021 0.000 2.103 103 K HA -0.150 4.159 4.320 -0.019 0.000 0.207 103 K C 2.293 178.886 176.600 -0.013 0.000 1.048 103 K CA 1.494 57.772 56.287 -0.015 0.000 0.930 103 K CB -0.395 32.097 32.500 -0.013 0.000 0.716 103 K HN 0.492 nan 8.250 nan 0.000 0.444 104 A N 1.705 124.517 122.820 -0.013 0.000 1.930 104 A HA -0.176 4.132 4.320 -0.019 0.000 0.217 104 A C 1.958 179.534 177.584 -0.014 0.000 1.175 104 A CA 1.402 53.432 52.037 -0.011 0.000 0.627 104 A CB -0.230 18.764 19.000 -0.011 0.000 0.815 104 A HN 0.179 nan 8.150 nan 0.000 0.443 105 K N -0.372 120.017 120.400 -0.018 0.000 2.026 105 K HA -0.038 4.271 4.320 -0.019 0.000 0.208 105 K C 1.727 178.315 176.600 -0.019 0.000 1.048 105 K CA 1.633 57.907 56.287 -0.021 0.000 0.929 105 K CB -0.329 32.153 32.500 -0.030 0.000 0.713 105 K HN 0.527 nan 8.250 nan 0.000 0.439 106 I N 1.124 121.683 120.570 -0.018 0.000 2.454 106 I HA -0.273 3.885 4.170 -0.019 0.000 0.254 106 I C 2.697 178.809 176.117 -0.008 0.000 1.156 106 I CA 1.020 62.313 61.300 -0.013 0.000 1.433 106 I CB -0.258 37.736 38.000 -0.010 0.000 1.082 106 I HN 0.342 nan 8.210 nan 0.000 0.432 107 Q N 0.759 120.554 119.800 -0.008 0.000 2.167 107 Q HA -0.258 4.070 4.340 -0.019 0.000 0.202 107 Q C 1.748 177.744 176.000 -0.006 0.000 0.970 107 Q CA 1.523 57.323 55.803 -0.006 0.000 0.855 107 Q CB -0.046 28.689 28.738 -0.006 0.000 0.911 107 Q HN 0.510 nan 8.270 nan 0.000 0.438 108 D N -0.415 119.980 120.400 -0.008 0.000 2.249 108 D HA -0.080 4.548 4.640 -0.019 0.000 0.205 108 D C 1.509 177.804 176.300 -0.007 0.000 0.962 108 D CA 0.534 54.529 54.000 -0.008 0.000 0.860 108 D CB 0.464 41.258 40.800 -0.010 0.000 0.955 108 D HN 0.120 nan 8.370 nan 0.000 0.505 109 K N 0.445 120.840 120.400 -0.008 0.000 2.056 109 K HA -0.000 4.308 4.320 -0.019 0.000 0.205 109 K C 1.995 178.594 176.600 -0.003 0.000 1.035 109 K CA 0.424 56.707 56.287 -0.007 0.000 0.955 109 K CB -0.021 32.473 32.500 -0.010 0.000 0.769 109 K HN 0.065 nan 8.250 nan 0.000 0.447 110 E N -0.198 120.001 120.200 -0.002 0.000 2.208 110 E HA -0.059 4.280 4.350 -0.019 0.000 0.193 110 E C 0.808 177.408 176.600 0.000 0.000 0.988 110 E CA 0.846 57.247 56.400 0.001 0.000 0.828 110 E CB 0.137 29.839 29.700 0.002 0.000 0.763 110 E HN 0.598 nan 8.360 nan 0.000 0.478 111 G N 1.524 110.324 108.800 -0.001 0.000 2.142 111 G HA2 -0.251 3.698 3.960 -0.019 0.000 0.225 111 G HA3 -0.251 3.698 3.960 -0.019 0.000 0.225 111 G C 0.134 175.034 174.900 -0.000 0.000 1.015 111 G CA 0.208 45.307 45.100 -0.001 0.000 0.716 111 G HN 0.175 nan 8.290 nan 0.000 0.508 112 I N 1.559 122.129 120.570 -0.000 0.000 2.460 112 I HA 0.407 4.565 4.170 -0.019 0.000 0.298 112 I C -1.745 174.371 176.117 -0.000 0.000 0.989 112 I CA -2.821 58.479 61.300 0.001 0.000 1.173 112 I CB 2.074 40.075 38.000 0.002 0.000 1.338 112 I HN -0.111 nan 8.210 nan 0.000 0.456 113 P HA 0.102 nan 4.420 nan 0.000 0.271 113 P C -2.314 174.986 177.300 -0.000 0.000 1.218 113 P CA -1.303 61.797 63.100 -0.000 0.000 0.780 113 P CB 0.284 31.984 31.700 0.001 0.000 0.901 114 P HA -0.132 nan 4.420 nan 0.000 0.220 114 P C 0.905 178.205 177.300 -0.001 0.000 1.152 114 P CA 1.287 64.386 63.100 -0.002 0.000 0.812 114 P CB 0.091 31.788 31.700 -0.003 0.000 0.792 115 D N 0.165 120.565 120.400 0.000 0.000 2.221 115 D HA -0.126 4.502 4.640 -0.019 0.000 0.204 115 D C 1.501 177.802 176.300 0.002 0.000 0.982 115 D CA 1.029 55.030 54.000 0.002 0.000 0.857 115 D CB -0.209 40.592 40.800 0.002 0.000 0.934 115 D HN 0.376 nan 8.370 nan 0.000 0.475 116 Q N 0.165 119.967 119.800 0.002 0.000 2.211 116 Q HA 0.158 4.487 4.340 -0.019 0.000 0.231 116 Q C -0.129 175.874 176.000 0.005 0.000 0.865 116 Q CA 0.031 55.836 55.803 0.004 0.000 0.997 116 Q CB 0.733 29.473 28.738 0.004 0.000 1.101 116 Q HN 0.295 nan 8.270 nan 0.000 0.468 117 Q N 0.649 120.451 119.800 0.003 0.000 2.330 117 Q HA 0.429 4.757 4.340 -0.019 0.000 0.269 117 Q C -0.770 175.232 176.000 0.004 0.000 1.022 117 Q CA -0.399 55.406 55.803 0.004 0.000 0.796 117 Q CB 2.179 30.918 28.738 0.001 0.000 1.271 117 Q HN 0.027 nan 8.270 nan 0.000 0.450 118 R N 3.016 123.521 120.500 0.008 0.000 2.337 118 R HA 0.416 4.745 4.340 -0.019 0.000 0.319 118 R C -0.976 175.331 176.300 0.012 0.000 0.954 118 R CA -0.531 55.573 56.100 0.007 0.000 0.840 118 R CB 1.007 31.314 30.300 0.011 0.000 1.164 118 R HN 0.517 nan 8.270 nan 0.000 0.472 119 L N 5.514 126.735 121.223 -0.004 0.000 2.281 119 L HA 0.388 4.716 4.340 -0.019 0.000 0.285 119 L C -0.472 176.402 176.870 0.007 0.000 1.074 119 L CA -0.388 54.452 54.840 0.000 0.000 0.817 119 L CB 0.821 42.854 42.059 -0.043 0.000 1.168 119 L HN 0.428 nan 8.230 nan 0.000 0.434 120 I N 4.218 124.831 120.570 0.073 0.000 2.439 120 I HA 0.245 4.403 4.170 -0.019 0.000 0.285 120 I C -0.650 175.596 176.117 0.215 0.000 1.021 120 I CA -0.093 61.262 61.300 0.092 0.000 1.091 120 I CB 1.674 39.709 38.000 0.059 0.000 1.242 120 I HN 0.240 nan 8.210 nan 0.000 0.439 121 F N 7.206 127.172 119.950 0.026 0.000 2.371 121 F HA 0.623 5.132 4.527 -0.030 0.000 0.363 121 F C 1.142 177.003 175.800 0.102 0.000 1.122 121 F CA -0.366 57.695 58.000 0.102 0.000 1.129 121 F CB 0.865 39.885 39.000 0.034 0.000 1.173 121 F HN 0.747 nan 8.300 nan 0.000 0.489 122 A N 4.016 126.621 122.820 -0.358 0.000 2.798 122 A HA 0.037 4.346 4.320 -0.019 0.000 0.282 122 A C 1.324 178.783 177.584 -0.208 0.000 1.464 122 A CA 1.343 53.161 52.037 -0.364 0.000 0.844 122 A CB -2.217 16.499 19.000 -0.473 0.000 1.006 122 A HN 2.536 nan 8.150 nan 0.000 0.577 123 G N -2.217 106.485 108.800 -0.164 0.000 2.215 123 G HA2 -0.013 3.935 3.960 -0.019 0.000 0.198 123 G HA3 -0.013 3.935 3.960 -0.019 0.000 0.198 123 G C -0.369 174.532 174.900 0.001 0.000 1.047 123 G CA 0.509 45.552 45.100 -0.094 0.000 0.747 123 G HN 1.260 nan 8.290 nan 0.000 0.495 124 K N 0.275 120.707 120.400 0.054 0.000 2.668 124 K HA 0.288 4.597 4.320 -0.019 0.000 0.246 124 K C 0.097 176.735 176.600 0.064 0.000 0.976 124 K CA -0.637 55.716 56.287 0.110 0.000 0.902 124 K CB 1.619 34.254 32.500 0.225 0.000 1.172 124 K HN 0.296 nan 8.250 nan 0.000 0.452 125 Q N 4.872 124.697 119.800 0.041 0.000 2.255 125 Q HA 0.092 4.420 4.340 -0.019 0.000 0.280 125 Q C -0.657 175.304 176.000 -0.065 0.000 1.068 125 Q CA 0.053 55.854 55.803 -0.004 0.000 0.911 125 Q CB 0.483 29.233 28.738 0.019 0.000 1.157 125 Q HN 0.526 nan 8.270 nan 0.000 0.380 126 L N 3.424 124.517 121.223 -0.217 0.000 2.417 126 L HA 0.251 4.580 4.340 -0.019 0.000 0.268 126 L C 0.552 177.357 176.870 -0.108 0.000 1.158 126 L CA -0.193 54.372 54.840 -0.458 0.000 0.819 126 L CB 0.671 42.380 42.059 -0.585 0.000 1.112 126 L HN 0.612 nan 8.230 nan 0.000 0.458 127 E N 1.096 121.330 120.200 0.057 0.000 2.301 127 E HA 0.026 4.365 4.350 -0.019 0.000 0.275 127 E C -0.171 176.461 176.600 0.052 0.000 1.030 127 E CA -0.577 55.877 56.400 0.089 0.000 0.852 127 E CB 1.374 31.170 29.700 0.161 0.000 1.060 127 E HN 0.517 nan 8.360 nan 0.000 0.401 128 D N 2.430 122.848 120.400 0.030 0.000 2.218 128 D HA -0.096 4.532 4.640 -0.019 0.000 0.204 128 D C 1.602 177.919 176.300 0.029 0.000 0.976 128 D CA 0.827 54.838 54.000 0.018 0.000 0.853 128 D CB 0.028 40.836 40.800 0.013 0.000 0.939 128 D HN 0.668 nan 8.370 nan 0.000 0.481 129 G N 0.061 108.886 108.800 0.041 0.000 2.539 129 G HA2 -0.088 3.861 3.960 -0.019 0.000 0.215 129 G HA3 -0.088 3.861 3.960 -0.019 0.000 0.215 129 G C 1.130 176.061 174.900 0.052 0.000 1.141 129 G CA -0.106 45.016 45.100 0.037 0.000 0.806 129 G HN 0.034 nan 8.290 nan 0.000 0.533 130 R N 0.502 121.056 120.500 0.090 0.000 2.649 130 R HA 0.401 4.729 4.340 -0.019 0.000 0.270 130 R C 0.760 177.134 176.300 0.124 0.000 1.105 130 R CA 0.253 56.428 56.100 0.126 0.000 1.193 130 R CB 0.528 30.984 30.300 0.259 0.000 1.120 130 R HN 0.324 nan 8.270 nan 0.000 0.561 131 T N -2.798 111.827 114.554 0.120 0.000 2.864 131 T HA 0.355 4.694 4.350 -0.019 0.000 0.276 131 T C 1.666 176.444 174.700 0.130 0.000 1.006 131 T CA -0.850 61.299 62.100 0.082 0.000 0.970 131 T CB 0.413 69.303 68.868 0.038 0.000 1.420 131 T HN 0.398 nan 8.240 nan 0.000 0.601 132 L N 0.714 121.968 121.223 0.053 0.000 2.240 132 L HA 0.015 4.343 4.340 -0.019 0.000 0.211 132 L C 3.020 179.913 176.870 0.038 0.000 1.106 132 L CA 1.022 55.877 54.840 0.025 0.000 0.793 132 L CB -0.572 41.462 42.059 -0.043 0.000 0.927 132 L HN 0.860 nan 8.230 nan 0.000 0.446 133 S N -1.355 114.357 115.700 0.020 0.000 2.402 133 S HA -0.174 4.284 4.470 -0.019 0.000 0.229 133 S C 1.508 176.094 174.600 -0.025 0.000 1.021 133 S CA 0.900 59.094 58.200 -0.009 0.000 0.974 133 S CB -0.377 62.815 63.200 -0.014 0.000 0.800 133 S HN 0.386 nan 8.310 nan 0.000 0.484 134 D N 0.601 120.986 120.400 -0.024 0.000 2.265 134 D HA -0.081 4.547 4.640 -0.019 0.000 0.208 134 D C 0.194 176.243 176.300 -0.419 0.000 0.977 134 D CA 1.086 54.956 54.000 -0.216 0.000 0.871 134 D CB -0.110 40.540 40.800 -0.249 0.000 0.925 134 D HN 0.586 nan 8.370 nan 0.000 0.485 135 Y N 0.233 120.483 120.300 -0.082 0.000 2.720 135 Y HA 0.218 4.777 4.550 0.015 0.000 0.277 135 Y C 0.491 176.300 175.900 -0.152 0.000 1.144 135 Y CA -0.482 57.560 58.100 -0.096 0.000 1.221 135 Y CB -0.426 37.944 38.460 -0.150 0.000 1.163 135 Y HN -0.137 nan 8.280 nan 0.000 0.537 136 N N 1.003 119.690 118.700 -0.022 0.000 2.708 136 N HA -0.230 4.499 4.740 -0.019 0.000 0.249 136 N C -0.612 174.838 175.510 -0.100 0.000 1.097 136 N CA 0.400 53.435 53.050 -0.026 0.000 0.710 136 N CB -0.875 37.634 38.487 0.037 0.000 1.032 136 N HN 0.377 nan 8.380 nan 0.000 0.551 137 I N 1.559 122.013 120.570 -0.193 0.000 2.363 137 I HA 0.034 4.192 4.170 -0.019 0.000 0.292 137 I C 1.147 177.194 176.117 -0.116 0.000 1.075 137 I CA 0.287 61.404 61.300 -0.304 0.000 1.333 137 I CB 0.722 38.499 38.000 -0.371 0.000 1.415 137 I HN 0.068 nan 8.210 nan 0.000 0.502 138 Q N 5.538 125.310 119.800 -0.048 0.000 2.298 138 Q HA 0.332 4.661 4.340 -0.019 0.000 0.181 138 Q C -0.130 175.878 176.000 0.012 0.000 1.004 138 Q CA -1.011 54.791 55.803 -0.002 0.000 1.050 138 Q CB 1.118 29.875 28.738 0.032 0.000 1.254 138 Q HN 0.521 nan 8.270 nan 0.000 0.531 139 K N 0.083 120.498 120.400 0.025 0.000 2.276 139 K HA 0.042 4.350 4.320 -0.019 0.000 0.259 139 K C -0.422 176.236 176.600 0.096 0.000 1.001 139 K CA -0.077 56.228 56.287 0.029 0.000 0.927 139 K CB 0.421 32.937 32.500 0.027 0.000 0.969 139 K HN 0.533 nan 8.250 nan 0.000 0.490 140 E N -0.852 119.418 120.200 0.116 0.000 2.660 140 E HA -0.217 4.121 4.350 -0.019 0.000 0.260 140 E C -0.903 175.943 176.600 0.410 0.000 1.122 140 E CA 0.557 57.199 56.400 0.403 0.000 0.755 140 E CB -1.321 28.616 29.700 0.396 0.000 1.345 140 E HN 0.587 nan 8.360 nan 0.000 0.421 141 S N 0.652 116.499 115.700 0.246 0.000 2.528 141 S HA 0.194 4.652 4.470 -0.019 0.000 0.277 141 S C 0.261 175.052 174.600 0.318 0.000 1.297 141 S CA -0.209 58.149 58.200 0.264 0.000 1.052 141 S CB 1.199 64.478 63.200 0.132 0.000 0.917 141 S HN 0.140 nan 8.310 nan 0.000 0.492 142 T N 4.612 119.358 114.554 0.319 0.000 2.856 142 T HA 0.473 4.812 4.350 -0.019 0.000 0.292 142 T C -0.334 174.487 174.700 0.202 0.000 0.980 142 T CA -0.280 61.932 62.100 0.186 0.000 1.091 142 T CB 0.233 69.114 68.868 0.022 0.000 0.936 142 T HN 0.364 nan 8.240 nan 0.000 0.503 143 L N 3.002 124.273 121.223 0.081 0.000 2.409 143 L HA 0.376 4.705 4.340 -0.019 0.000 0.272 143 L C -0.568 176.262 176.870 -0.067 0.000 0.980 143 L CA -0.967 53.952 54.840 0.132 0.000 0.826 143 L CB 1.602 43.749 42.059 0.147 0.000 1.268 143 L HN 0.726 nan 8.230 nan 0.000 0.407 144 H N 3.372 122.484 119.070 0.070 0.000 2.864 144 H HA 0.304 4.847 4.556 -0.021 0.000 0.281 144 H C -0.414 174.930 175.328 0.027 0.000 1.093 144 H CA -0.232 55.833 56.048 0.029 0.000 1.453 144 H CB 0.772 30.533 29.762 -0.001 0.000 1.462 144 H HN 0.248 nan 8.280 nan 0.000 0.480 145 L N 4.648 125.923 121.223 0.088 0.000 2.334 145 L HA 0.479 4.807 4.340 -0.019 0.000 0.277 145 L C -0.760 176.143 176.870 0.055 0.000 1.075 145 L CA -0.286 54.588 54.840 0.057 0.000 0.804 145 L CB 0.962 43.040 42.059 0.031 0.000 1.174 145 L HN 0.415 nan 8.230 nan 0.000 0.438 146 V N 4.522 124.460 119.914 0.040 0.000 3.141 146 V HA 0.484 4.592 4.120 -0.019 0.000 0.312 146 V C -0.582 175.524 176.094 0.020 0.000 1.157 146 V CA -0.872 61.447 62.300 0.031 0.000 1.041 146 V CB 2.155 33.996 31.823 0.029 0.000 1.071 146 V HN 0.566 nan 8.190 nan 0.000 0.441 147 L N 2.383 123.616 121.223 0.016 0.000 2.298 147 L HA 0.583 4.912 4.340 -0.019 0.000 0.284 147 L C 0.223 177.099 176.870 0.009 0.000 1.013 147 L CA -0.244 54.602 54.840 0.011 0.000 0.824 147 L CB 1.335 43.400 42.059 0.010 0.000 1.221 147 L HN 0.573 nan 8.230 nan 0.000 0.418 148 R N 2.601 123.106 120.500 0.008 0.000 2.577 148 R HA 0.715 5.043 4.340 -0.019 0.000 0.269 148 R C -0.934 175.370 176.300 0.006 0.000 1.084 148 R CA -0.435 55.669 56.100 0.007 0.000 1.163 148 R CB 1.003 31.306 30.300 0.006 0.000 1.100 148 R HN 0.506 nan 8.270 nan 0.000 0.547 149 L N 0.700 121.926 121.223 0.005 0.000 2.283 149 L HA 0.506 4.834 4.340 -0.019 0.000 0.259 149 L C -0.010 176.862 176.870 0.004 0.000 1.027 149 L CA -0.836 54.006 54.840 0.004 0.000 0.828 149 L CB 1.867 43.929 42.059 0.004 0.000 1.380 149 L HN 0.495 nan 8.230 nan 0.000 0.425 150 R N 1.024 121.526 120.500 0.003 0.000 2.755 150 R HA 0.484 4.812 4.340 -0.019 0.000 0.268 150 R C -0.219 176.083 176.300 0.003 0.000 1.295 150 R CA 0.455 56.557 56.100 0.003 0.000 1.379 150 R CB 0.033 30.334 30.300 0.003 0.000 1.170 150 R HN 0.821 nan 8.270 nan 0.000 0.584 151 G N 0.712 109.514 108.800 0.003 0.000 2.829 151 G HA2 0.107 4.055 3.960 -0.019 0.000 0.628 151 G HA3 0.107 4.055 3.960 -0.019 0.000 0.628 151 G C -0.137 174.765 174.900 0.003 0.000 1.412 151 G CA -0.640 44.462 45.100 0.003 0.000 0.864 151 G HN 1.010 nan 8.290 nan 0.000 0.544 152 G N 0.000 108.802 108.800 0.003 0.000 5.446 152 G HA2 0.000 3.948 3.960 -0.019 0.000 0.244 152 G HA3 0.000 3.948 3.960 -0.019 0.000 0.244 152 G CA 0.000 45.101 45.100 0.002 0.000 0.502 152 G HN 0.000 nan 8.290 nan 0.000 0.925