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 3ebz_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQFSLWKRPV VTAYIEGQPV EVLLDTGADD SIVAGIELGN NYSPKIVGGI DATA SEQUENCE GGFINTKEYK NVEIEVLNKK VRATIMTGDT PINIFGRNIL TALGMSLNL 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 101 P HA 0.000 nan 4.420 nan 0.000 0.216 101 P C 0.000 177.229 177.300 -0.119 0.000 1.155 101 P CA 0.000 63.043 63.100 -0.094 0.000 0.800 101 P CB 0.000 31.649 31.700 -0.084 0.000 0.726 102 Q N 0.611 120.244 119.800 -0.278 0.000 2.347 102 Q HA 0.694 5.038 4.340 0.007 0.000 0.271 102 Q C -1.792 173.974 176.000 -0.390 0.000 1.064 102 Q CA -0.542 55.151 55.803 -0.183 0.000 0.800 102 Q CB 1.625 30.317 28.738 -0.075 0.000 1.304 102 Q HN 0.338 nan 8.270 nan 0.000 0.438 103 F N 1.927 121.888 119.950 0.019 0.000 2.403 103 F HA 0.332 4.862 4.527 0.006 0.000 0.355 103 F C 0.814 176.621 175.800 0.011 0.000 1.119 103 F CA -0.508 57.503 58.000 0.018 0.000 1.007 103 F CB 2.119 41.121 39.000 0.005 0.000 1.194 103 F HN 0.578 nan 8.300 nan 0.000 0.443 104 S N 3.188 118.981 115.700 0.154 0.000 2.603 104 S HA 0.086 4.560 4.470 0.007 0.000 0.220 104 S C 1.331 175.905 174.600 -0.044 0.000 0.967 104 S CA 0.100 58.369 58.200 0.114 0.000 0.920 104 S CB -0.303 63.049 63.200 0.254 0.000 0.773 104 S HN 0.735 nan 8.310 nan 0.000 0.529 105 L N -2.410 118.823 121.223 0.017 0.000 4.937 105 L HA -0.277 4.067 4.340 0.007 0.000 0.422 105 L C 0.845 177.617 176.870 -0.163 0.000 1.059 105 L CA 0.594 55.379 54.840 -0.092 0.000 1.111 105 L CB -2.024 39.927 42.059 -0.180 0.000 2.033 105 L HN 0.451 nan 8.230 nan 0.000 0.708 106 W N 1.494 122.818 121.300 0.039 0.000 2.425 106 W HA -0.036 4.624 4.660 0.001 0.000 0.277 106 W C 1.617 178.151 176.519 0.024 0.000 1.231 106 W CA 1.181 58.541 57.345 0.025 0.000 1.248 106 W CB 0.071 29.542 29.460 0.019 0.000 1.117 106 W HN 0.309 nan 8.180 nan 0.000 0.568 107 K N 0.311 120.845 120.400 0.223 0.000 2.221 107 K HA 0.534 4.858 4.320 0.007 0.000 0.243 107 K C -0.096 176.559 176.600 0.092 0.000 0.968 107 K CA -0.963 55.407 56.287 0.139 0.000 0.846 107 K CB 1.134 33.712 32.500 0.130 0.000 1.141 107 K HN -0.236 nan 8.250 nan 0.000 0.434 108 R N 1.437 121.969 120.500 0.053 0.000 2.585 108 R HA 0.037 4.381 4.340 0.007 0.000 0.275 108 R C -1.888 174.428 176.300 0.026 0.000 1.018 108 R CA -1.092 55.017 56.100 0.014 0.000 1.072 108 R CB -0.040 30.255 30.300 -0.009 0.000 0.953 108 R HN 0.520 nan 8.270 nan 0.000 0.419 109 P HA 0.078 nan 4.420 nan 0.000 0.238 109 P C -0.728 176.441 177.300 -0.219 0.000 1.794 109 P CA 0.023 63.036 63.100 -0.144 0.000 1.088 109 P CB 0.371 31.828 31.700 -0.405 0.000 1.923 110 V N 3.818 123.696 119.914 -0.060 0.000 2.472 110 V HA 0.446 4.570 4.120 0.007 0.000 0.290 110 V C 0.794 176.878 176.094 -0.016 0.000 1.037 110 V CA -0.530 61.723 62.300 -0.078 0.000 0.908 110 V CB 1.987 33.776 31.823 -0.056 0.000 0.985 110 V HN 0.352 nan 8.190 nan 0.000 0.454 111 V N 1.379 121.245 119.914 -0.079 0.000 3.160 111 V HA 0.855 4.979 4.120 0.007 0.000 0.310 111 V C -0.156 175.867 176.094 -0.118 0.000 1.181 111 V CA -0.609 61.670 62.300 -0.035 0.000 1.047 111 V CB 2.051 33.890 31.823 0.028 0.000 1.068 111 V HN 0.858 nan 8.190 nan 0.000 0.441 112 T N -0.607 113.883 114.554 -0.106 0.000 2.918 112 T HA 0.924 5.278 4.350 0.007 0.000 0.283 112 T C -0.089 174.495 174.700 -0.193 0.000 1.001 112 T CA 0.050 62.043 62.100 -0.179 0.000 1.041 112 T CB 1.432 70.188 68.868 -0.187 0.000 1.028 112 T HN 2.219 nan 8.240 nan 0.000 0.511 113 A N 1.057 123.721 122.820 -0.260 0.000 2.594 113 A HA 0.702 5.027 4.320 0.007 0.000 0.291 113 A C -1.938 175.486 177.584 -0.267 0.000 1.105 113 A CA -1.101 50.839 52.037 -0.162 0.000 0.694 113 A CB 1.079 20.067 19.000 -0.019 0.000 1.291 113 A HN 0.808 nan 8.150 nan 0.000 0.410 114 Y N -0.202 120.142 120.300 0.073 0.000 2.377 114 Y HA 0.668 5.223 4.550 0.007 0.000 0.339 114 Y C 0.006 175.957 175.900 0.084 0.000 1.011 114 Y CA -0.494 57.640 58.100 0.056 0.000 1.093 114 Y CB 1.812 40.295 38.460 0.037 0.000 1.201 114 Y HN 0.451 nan 8.280 nan 0.000 0.455 115 I N 3.365 124.065 120.570 0.216 0.000 2.411 115 I HA 0.211 4.385 4.170 0.007 0.000 0.284 115 I C -0.434 175.733 176.117 0.083 0.000 1.012 115 I CA -0.704 60.679 61.300 0.138 0.000 1.119 115 I CB 1.331 39.403 38.000 0.120 0.000 1.261 115 I HN 0.667 nan 8.210 nan 0.000 0.448 116 E N 4.891 125.125 120.200 0.056 0.000 2.238 116 E HA -0.282 4.072 4.350 0.007 0.000 0.219 116 E C 1.149 177.765 176.600 0.026 0.000 1.275 116 E CA 1.020 57.432 56.400 0.021 0.000 0.714 116 E CB -1.144 28.547 29.700 -0.014 0.000 1.154 116 E HN 1.219 nan 8.360 nan 0.000 0.363 117 G N -0.105 108.727 108.800 0.053 0.000 2.179 117 G HA2 -0.362 3.602 3.960 0.007 0.000 0.260 117 G HA3 -0.362 3.602 3.960 0.007 0.000 0.260 117 G C 0.170 175.164 174.900 0.157 0.000 0.977 117 G CA 0.611 45.724 45.100 0.021 0.000 0.641 117 G HN 0.375 nan 8.290 nan 0.000 0.533 118 Q N 1.551 121.452 119.800 0.169 0.000 2.296 118 Q HA 0.409 4.754 4.340 0.007 0.000 0.257 118 Q C -2.355 173.745 176.000 0.167 0.000 0.942 118 Q CA -1.823 54.066 55.803 0.143 0.000 0.939 118 Q CB 2.023 30.796 28.738 0.058 0.000 1.198 118 Q HN 0.299 nan 8.270 nan 0.000 0.429 119 P HA 0.101 nan 4.420 nan 0.000 0.280 119 P C -0.838 176.407 177.300 -0.092 0.000 1.244 119 P CA -0.159 62.896 63.100 -0.075 0.000 0.784 119 P CB 1.094 32.755 31.700 -0.065 0.000 0.913 120 V N -0.520 119.299 119.914 -0.159 0.000 3.114 120 V HA 0.549 4.673 4.120 0.007 0.000 0.308 120 V C -0.549 175.432 176.094 -0.190 0.000 1.168 120 V CA -1.265 60.951 62.300 -0.141 0.000 1.015 120 V CB 2.089 33.841 31.823 -0.118 0.000 1.050 120 V HN 0.552 nan 8.190 nan 0.000 0.433 121 E N 1.766 121.867 120.200 -0.165 0.000 2.200 121 E HA 0.649 5.004 4.350 0.007 0.000 0.283 121 E C -0.828 175.632 176.600 -0.233 0.000 1.015 121 E CA -0.636 55.658 56.400 -0.176 0.000 0.819 121 E CB 1.805 31.433 29.700 -0.121 0.000 1.081 121 E HN 1.186 nan 8.360 nan 0.000 0.397 122 V N 2.299 122.024 119.914 -0.314 0.000 2.925 122 V HA 0.558 4.682 4.120 0.007 0.000 0.311 122 V C -1.144 174.756 176.094 -0.323 0.000 1.104 122 V CA -1.225 60.818 62.300 -0.428 0.000 0.954 122 V CB 1.571 32.823 31.823 -0.950 0.000 1.022 122 V HN 0.634 nan 8.190 nan 0.000 0.427 123 L N 4.598 125.670 121.223 -0.252 0.000 2.264 123 L HA 0.590 4.934 4.340 0.007 0.000 0.289 123 L C -0.370 176.401 176.870 -0.166 0.000 1.044 123 L CA -0.305 54.426 54.840 -0.182 0.000 0.807 123 L CB 0.956 42.942 42.059 -0.121 0.000 1.192 123 L HN 0.743 nan 8.230 nan 0.000 0.425 124 L N 5.139 126.239 121.223 -0.203 0.000 2.385 124 L HA 0.290 4.634 4.340 0.007 0.000 0.281 124 L C -0.388 176.410 176.870 -0.119 0.000 1.106 124 L CA 0.014 54.757 54.840 -0.161 0.000 0.856 124 L CB 0.297 42.166 42.059 -0.317 0.000 1.186 124 L HN 0.596 nan 8.230 nan 0.000 0.453 125 D N 1.965 122.335 120.400 -0.051 0.000 2.420 125 D HA 0.098 4.742 4.640 0.007 0.000 0.255 125 D C 1.141 177.425 176.300 -0.027 0.000 1.185 125 D CA -0.380 53.595 54.000 -0.042 0.000 0.904 125 D CB 1.428 42.214 40.800 -0.023 0.000 1.102 125 D HN 0.580 nan 8.370 nan 0.000 0.534 126 T N -0.351 114.181 114.554 -0.037 0.000 3.007 126 T HA 0.020 4.374 4.350 0.007 0.000 0.270 126 T C 1.676 176.363 174.700 -0.023 0.000 1.107 126 T CA 0.720 62.803 62.100 -0.028 0.000 1.118 126 T CB 0.062 68.911 68.868 -0.031 0.000 0.889 126 T HN 0.288 nan 8.240 nan 0.000 0.506 127 G N 0.555 109.339 108.800 -0.026 0.000 2.985 127 G HA2 0.511 4.475 3.960 0.007 0.000 0.209 127 G HA3 0.511 4.475 3.960 0.007 0.000 0.209 127 G C 0.369 175.258 174.900 -0.018 0.000 1.165 127 G CA 0.023 45.109 45.100 -0.024 0.000 0.776 127 G HN 0.826 nan 8.290 nan 0.000 0.541 128 A N 0.252 123.065 122.820 -0.012 0.000 2.303 128 A HA 0.564 4.888 4.320 0.007 0.000 0.320 128 A C 0.538 178.122 177.584 0.001 0.000 1.192 128 A CA -0.532 51.503 52.037 -0.004 0.000 0.821 128 A CB 1.112 20.115 19.000 0.006 0.000 1.188 128 A HN 0.026 nan 8.150 nan 0.000 0.492 129 D N 0.821 121.222 120.400 0.002 0.000 2.149 129 D HA -0.032 4.612 4.640 0.007 0.000 0.201 129 D C 0.033 176.336 176.300 0.005 0.000 0.972 129 D CA 1.447 55.449 54.000 0.003 0.000 0.835 129 D CB 0.229 41.033 40.800 0.007 0.000 0.966 129 D HN 0.627 nan 8.370 nan 0.000 0.476 130 D N -0.347 120.061 120.400 0.012 0.000 2.392 130 D HA 0.340 4.984 4.640 0.007 0.000 0.246 130 D C -0.509 175.809 176.300 0.030 0.000 1.013 130 D CA -0.424 53.586 54.000 0.016 0.000 0.993 130 D CB 1.706 42.520 40.800 0.024 0.000 1.219 130 D HN -0.270 nan 8.370 nan 0.000 0.538 131 S N 0.499 116.220 115.700 0.035 0.000 2.456 131 S HA 0.468 4.943 4.470 0.007 0.000 0.316 131 S C -0.313 174.348 174.600 0.101 0.000 1.089 131 S CA -0.713 57.538 58.200 0.086 0.000 1.101 131 S CB 0.585 63.795 63.200 0.016 0.000 0.995 131 S HN 0.223 nan 8.310 nan 0.000 0.468 132 I N 4.211 124.848 120.570 0.112 0.000 2.466 132 I HA 0.507 4.681 4.170 0.007 0.000 0.289 132 I C -0.290 175.875 176.117 0.081 0.000 1.026 132 I CA -1.011 60.337 61.300 0.080 0.000 1.078 132 I CB 1.258 39.285 38.000 0.046 0.000 1.249 132 I HN 0.414 nan 8.210 nan 0.000 0.429 133 V N 2.453 122.411 119.914 0.074 0.000 2.709 133 V HA 0.983 5.107 4.120 0.007 0.000 0.308 133 V C -0.118 175.991 176.094 0.025 0.000 1.062 133 V CA -0.701 61.628 62.300 0.049 0.000 0.901 133 V CB 1.508 33.375 31.823 0.073 0.000 1.003 133 V HN 0.841 nan 8.190 nan 0.000 0.425 134 A N 3.056 125.878 122.820 0.004 0.000 2.295 134 A HA 0.887 5.211 4.320 0.007 0.000 0.318 134 A C 1.335 178.913 177.584 -0.009 0.000 1.134 134 A CA 0.235 52.270 52.037 -0.003 0.000 0.827 134 A CB 0.763 19.758 19.000 -0.009 0.000 1.136 134 A HN 2.773 nan 8.150 nan 0.000 0.493 135 G N 0.252 109.047 108.800 -0.009 0.000 2.336 135 G HA2 -0.245 3.719 3.960 0.007 0.000 0.233 135 G HA3 -0.245 3.719 3.960 0.007 0.000 0.233 135 G C 0.521 175.412 174.900 -0.015 0.000 1.053 135 G CA 0.414 45.507 45.100 -0.012 0.000 0.625 135 G HN 1.879 nan 8.290 nan 0.000 0.511 136 I N -0.642 119.916 120.570 -0.020 0.000 2.779 136 I HA 0.711 4.885 4.170 0.007 0.000 0.285 136 I C -0.105 175.982 176.117 -0.051 0.000 1.134 136 I CA -0.437 60.844 61.300 -0.032 0.000 1.398 136 I CB 0.808 38.787 38.000 -0.034 0.000 1.404 136 I HN 0.147 nan 8.210 nan 0.000 0.587 137 E N 4.913 125.077 120.200 -0.060 0.000 2.141 137 E HA 0.369 4.723 4.350 0.007 0.000 0.259 137 E C -0.186 176.340 176.600 -0.124 0.000 0.883 137 E CA -0.302 56.061 56.400 -0.062 0.000 0.744 137 E CB 1.767 31.454 29.700 -0.021 0.000 1.150 137 E HN 0.644 nan 8.360 nan 0.000 0.420 138 L N 2.199 123.266 121.223 -0.260 0.000 2.693 138 L HA 0.358 4.702 4.340 0.007 0.000 0.235 138 L C 0.937 177.702 176.870 -0.175 0.000 1.127 138 L CA -0.016 54.552 54.840 -0.453 0.000 0.914 138 L CB 0.089 41.434 42.059 -1.191 0.000 1.193 138 L HN 0.758 nan 8.230 nan 0.000 0.502 139 G N 0.739 109.586 108.800 0.080 0.000 2.500 139 G HA2 -0.248 3.716 3.960 0.007 0.000 0.209 139 G HA3 -0.248 3.716 3.960 0.007 0.000 0.209 139 G C -0.200 174.965 174.900 0.443 0.000 1.283 139 G CA -0.066 45.162 45.100 0.214 0.000 0.960 139 G HN 0.244 nan 8.290 nan 0.000 0.528 140 N N 0.639 119.536 118.700 0.328 0.000 2.280 140 N HA 0.076 4.820 4.740 0.007 0.000 0.192 140 N C 0.039 175.606 175.510 0.094 0.000 1.109 140 N CA -0.245 52.977 53.050 0.287 0.000 0.855 140 N CB 0.088 38.654 38.487 0.131 0.000 0.974 140 N HN 0.329 nan 8.380 nan 0.000 0.482 141 N N 1.663 120.484 118.700 0.201 0.000 3.034 141 N HA 0.057 4.802 4.740 0.007 0.000 0.265 141 N C -1.174 174.342 175.510 0.009 0.000 1.166 141 N CA 0.158 53.240 53.050 0.055 0.000 1.081 141 N CB -0.113 38.435 38.487 0.102 0.000 1.378 141 N HN 0.366 nan 8.380 nan 0.000 0.520 142 Y N -2.230 117.940 120.300 -0.217 0.000 2.638 142 Y HA 0.708 5.263 4.550 0.007 0.000 0.339 142 Y C -0.446 175.310 175.900 -0.239 0.000 1.084 142 Y CA -1.329 56.499 58.100 -0.453 0.000 1.068 142 Y CB 0.885 38.823 38.460 -0.870 0.000 1.294 142 Y HN -0.141 nan 8.280 nan 0.000 0.480 143 S N 2.960 118.641 115.700 -0.032 0.000 2.503 143 S HA 0.551 5.025 4.470 0.007 0.000 0.301 143 S C -2.897 171.776 174.600 0.122 0.000 1.087 143 S CA -1.497 56.701 58.200 -0.003 0.000 1.042 143 S CB 1.670 64.853 63.200 -0.029 0.000 1.043 143 S HN 0.535 nan 8.310 nan 0.000 0.489 144 P HA 0.310 nan 4.420 nan 0.000 0.271 144 P C -1.015 176.311 177.300 0.043 0.000 1.216 144 P CA -0.434 62.728 63.100 0.104 0.000 0.776 144 P CB 0.561 32.317 31.700 0.093 0.000 0.881 145 K N 2.323 122.742 120.400 0.031 0.000 2.480 145 K HA 0.590 4.914 4.320 0.007 0.000 0.258 145 K C -0.309 176.312 176.600 0.036 0.000 0.990 145 K CA -0.927 55.376 56.287 0.027 0.000 0.857 145 K CB 2.122 34.637 32.500 0.025 0.000 1.384 145 K HN 0.439 nan 8.250 nan 0.000 0.446 146 I N 1.450 122.047 120.570 0.045 0.000 2.389 146 I HA 0.317 4.491 4.170 0.007 0.000 0.288 146 I C -0.589 175.609 176.117 0.134 0.000 0.999 146 I CA -1.059 60.287 61.300 0.077 0.000 1.129 146 I CB 1.860 39.875 38.000 0.025 0.000 1.288 146 I HN -0.008 nan 8.210 nan 0.000 0.444 147 V N 4.829 124.847 119.914 0.173 0.000 2.540 147 V HA 0.685 4.810 4.120 0.007 0.000 0.302 147 V C 0.371 176.568 176.094 0.171 0.000 1.035 147 V CA -0.535 61.856 62.300 0.151 0.000 0.873 147 V CB 1.876 33.742 31.823 0.072 0.000 0.992 147 V HN 0.867 nan 8.190 nan 0.000 0.428 148 G N 2.097 110.940 108.800 0.072 0.000 2.379 148 G HA2 0.712 4.676 3.960 0.007 0.000 0.327 148 G HA3 0.712 4.676 3.960 0.007 0.000 0.327 148 G C -0.115 174.623 174.900 -0.270 0.000 1.145 148 G CA 0.003 44.883 45.100 -0.368 0.000 0.905 148 G HN 1.052 nan 8.290 nan 0.000 0.466 149 G N 0.268 108.875 108.800 -0.323 0.000 3.251 149 G HA2 0.425 4.389 3.960 0.007 0.000 0.248 149 G HA3 0.425 4.389 3.960 0.007 0.000 0.248 149 G C 0.851 175.629 174.900 -0.202 0.000 1.320 149 G CA -0.647 44.337 45.100 -0.194 0.000 0.982 149 G HN 0.609 nan 8.290 nan 0.000 0.575 150 I N -0.062 120.430 120.570 -0.130 0.000 2.454 150 I HA -0.008 4.166 4.170 0.007 0.000 0.254 150 I C 2.122 178.170 176.117 -0.115 0.000 1.156 150 I CA 1.676 62.912 61.300 -0.107 0.000 1.433 150 I CB 0.122 38.079 38.000 -0.071 0.000 1.082 150 I HN 0.493 nan 8.210 nan 0.000 0.432 151 G N -0.367 108.359 108.800 -0.124 0.000 3.020 151 G HA2 0.494 4.459 3.960 0.007 0.000 0.217 151 G HA3 0.494 4.459 3.960 0.007 0.000 0.217 151 G C 0.475 175.300 174.900 -0.124 0.000 1.144 151 G CA 0.499 45.539 45.100 -0.100 0.000 0.760 151 G HN 0.625 nan 8.290 nan 0.000 0.548 152 G N -0.838 107.815 108.800 -0.245 0.000 2.332 152 G HA2 0.297 4.262 3.960 0.007 0.000 0.265 152 G HA3 0.297 4.262 3.960 0.007 0.000 0.265 152 G C -1.631 172.959 174.900 -0.517 0.000 1.329 152 G CA -1.076 43.850 45.100 -0.289 0.000 0.949 152 G HN 0.149 nan 8.290 nan 0.000 0.476 153 F N 0.638 120.587 119.950 -0.001 0.000 2.546 153 F HA 0.803 5.335 4.527 0.008 0.000 0.320 153 F C 0.726 176.526 175.800 -0.001 0.000 1.076 153 F CA -0.732 57.267 58.000 -0.001 0.000 0.928 153 F CB 2.165 41.165 39.000 -0.000 0.000 1.189 153 F HN 0.621 nan 8.300 nan 0.000 0.465 154 I N -0.615 120.061 120.570 0.176 0.000 2.785 154 I HA 0.626 4.800 4.170 0.007 0.000 0.302 154 I C -1.018 175.159 176.117 0.099 0.000 1.069 154 I CA -1.088 60.274 61.300 0.103 0.000 1.045 154 I CB 1.924 39.953 38.000 0.049 0.000 1.236 154 I HN 0.313 nan 8.210 nan 0.000 0.429 155 N N 2.647 121.385 118.700 0.062 0.000 2.529 155 N HA 0.472 5.216 4.740 0.007 0.000 0.278 155 N C -0.371 175.151 175.510 0.020 0.000 1.146 155 N CA -0.044 53.030 53.050 0.040 0.000 0.980 155 N CB 1.545 40.049 38.487 0.027 0.000 1.124 155 N HN 0.883 nan 8.380 nan 0.000 0.458 156 T N -1.983 112.578 114.554 0.012 0.000 2.901 156 T HA 0.526 4.880 4.350 0.007 0.000 0.293 156 T C -0.521 174.145 174.700 -0.057 0.000 1.084 156 T CA -1.005 61.088 62.100 -0.012 0.000 1.008 156 T CB 1.708 70.585 68.868 0.016 0.000 1.170 156 T HN 0.199 nan 8.240 nan 0.000 0.509 157 K N 1.371 121.696 120.400 -0.124 0.000 2.293 157 K HA 0.352 4.676 4.320 0.007 0.000 0.267 157 K C -0.424 176.058 176.600 -0.197 0.000 1.010 157 K CA -0.531 55.576 56.287 -0.301 0.000 0.875 157 K CB 1.630 33.725 32.500 -0.676 0.000 1.106 157 K HN 0.682 nan 8.250 nan 0.000 0.450 158 E N 3.712 123.813 120.200 -0.165 0.000 2.167 158 E HA 0.131 4.485 4.350 0.007 0.000 0.284 158 E C -1.305 175.173 176.600 -0.204 0.000 1.016 158 E CA -0.578 55.770 56.400 -0.087 0.000 0.817 158 E CB 0.582 30.270 29.700 -0.020 0.000 1.080 158 E HN 0.388 nan 8.360 nan 0.000 0.397 159 Y N 3.349 123.690 120.300 0.069 0.000 2.328 159 Y HA 0.318 4.872 4.550 0.007 0.000 0.337 159 Y C 0.200 176.122 175.900 0.036 0.000 0.966 159 Y CA -0.825 57.315 58.100 0.067 0.000 1.136 159 Y CB 1.466 39.962 38.460 0.061 0.000 1.170 159 Y HN 0.288 nan 8.280 nan 0.000 0.470 160 K N 1.419 121.910 120.400 0.151 0.000 2.087 160 K HA 0.272 4.596 4.320 0.007 0.000 0.255 160 K C -0.080 176.569 176.600 0.082 0.000 0.988 160 K CA -0.861 55.478 56.287 0.087 0.000 0.915 160 K CB 0.641 33.170 32.500 0.049 0.000 1.043 160 K HN 0.691 nan 8.250 nan 0.000 0.457 161 N N -0.174 118.554 118.700 0.047 0.000 2.740 161 N HA -0.164 4.580 4.740 0.007 0.000 0.248 161 N C -1.277 174.253 175.510 0.033 0.000 1.062 161 N CA 0.250 53.319 53.050 0.031 0.000 0.704 161 N CB -0.865 37.640 38.487 0.031 0.000 0.968 161 N HN 0.181 nan 8.380 nan 0.000 0.547 162 V N 0.481 120.414 119.914 0.032 0.000 2.546 162 V HA 0.132 4.256 4.120 0.007 0.000 0.284 162 V C 0.844 176.941 176.094 0.005 0.000 1.050 162 V CA -0.393 61.920 62.300 0.022 0.000 0.981 162 V CB 1.462 33.298 31.823 0.022 0.000 0.990 162 V HN 0.179 nan 8.190 nan 0.000 0.474 163 E N 4.824 125.030 120.200 0.010 0.000 2.324 163 E HA 0.400 4.754 4.350 0.007 0.000 0.271 163 E C -0.307 176.312 176.600 0.031 0.000 1.028 163 E CA 0.016 56.425 56.400 0.014 0.000 0.890 163 E CB 1.210 30.919 29.700 0.015 0.000 1.004 163 E HN 0.601 nan 8.360 nan 0.000 0.431 164 I N 1.069 121.657 120.570 0.030 0.000 2.582 164 I HA 0.338 4.512 4.170 0.007 0.000 0.292 164 I C -1.299 174.878 176.117 0.099 0.000 1.066 164 I CA -0.773 60.571 61.300 0.073 0.000 1.053 164 I CB 1.826 39.834 38.000 0.013 0.000 1.241 164 I HN 0.505 nan 8.210 nan 0.000 0.421 165 E N 6.391 126.697 120.200 0.177 0.000 2.155 165 E HA 0.609 4.963 4.350 0.007 0.000 0.264 165 E C -1.450 175.279 176.600 0.215 0.000 0.886 165 E CA -0.607 55.909 56.400 0.193 0.000 0.752 165 E CB 2.977 32.824 29.700 0.245 0.000 1.133 165 E HN 0.434 nan 8.360 nan 0.000 0.414 166 V N 4.814 124.833 119.914 0.175 0.000 3.000 166 V HA 0.186 4.310 4.120 0.007 0.000 0.300 166 V C -0.563 175.616 176.094 0.140 0.000 1.251 166 V CA -0.598 61.807 62.300 0.174 0.000 0.972 166 V CB 1.459 33.455 31.823 0.288 0.000 1.065 166 V HN 0.875 nan 8.190 nan 0.000 0.431 167 L N 6.267 127.566 121.223 0.128 0.000 3.678 167 L HA -0.212 4.132 4.340 0.007 0.000 0.425 167 L C 0.950 177.879 176.870 0.097 0.000 1.240 167 L CA 0.910 55.824 54.840 0.123 0.000 0.876 167 L CB -1.334 40.818 42.059 0.155 0.000 1.766 167 L HN 1.011 nan 8.230 nan 0.000 0.917 168 N N -1.739 117.017 118.700 0.092 0.000 2.828 168 N HA -0.163 4.581 4.740 0.007 0.000 0.248 168 N C 0.189 175.741 175.510 0.069 0.000 1.044 168 N CA 1.696 54.791 53.050 0.076 0.000 0.851 168 N CB -0.427 38.095 38.487 0.058 0.000 1.136 168 N HN 0.633 nan 8.380 nan 0.000 0.572 169 K N 0.789 121.235 120.400 0.077 0.000 2.221 169 K HA 0.470 4.794 4.320 0.007 0.000 0.243 169 K C 0.116 176.755 176.600 0.065 0.000 0.968 169 K CA -0.584 55.740 56.287 0.062 0.000 0.846 169 K CB 2.407 34.941 32.500 0.057 0.000 1.141 169 K HN -0.053 nan 8.250 nan 0.000 0.434 170 K N 1.943 122.371 120.400 0.047 0.000 2.413 170 K HA 0.334 4.658 4.320 0.007 0.000 0.257 170 K C -0.882 175.732 176.600 0.022 0.000 0.946 170 K CA -0.588 55.723 56.287 0.040 0.000 0.823 170 K CB 1.320 33.840 32.500 0.032 0.000 1.109 170 K HN 0.519 nan 8.250 nan 0.000 0.427 171 V N 0.445 120.366 119.914 0.011 0.000 3.141 171 V HA 0.672 4.796 4.120 0.007 0.000 0.312 171 V C -1.056 175.028 176.094 -0.017 0.000 1.157 171 V CA -1.192 61.102 62.300 -0.009 0.000 1.041 171 V CB 1.998 33.805 31.823 -0.028 0.000 1.071 171 V HN 0.745 nan 8.190 nan 0.000 0.441 172 R N 0.980 121.468 120.500 -0.020 0.000 2.439 172 R HA 0.873 5.217 4.340 0.007 0.000 0.310 172 R C -0.558 175.723 176.300 -0.031 0.000 0.955 172 R CA -0.017 56.072 56.100 -0.019 0.000 0.853 172 R CB 1.783 32.081 30.300 -0.004 0.000 1.171 172 R HN 1.246 nan 8.270 nan 0.000 0.449 173 A N 1.635 124.428 122.820 -0.044 0.000 2.583 173 A HA 0.572 4.896 4.320 0.007 0.000 0.289 173 A C -0.834 176.730 177.584 -0.032 0.000 1.151 173 A CA -0.658 51.344 52.037 -0.058 0.000 0.695 173 A CB 1.829 20.756 19.000 -0.123 0.000 1.290 173 A HN 0.476 nan 8.150 nan 0.000 0.419 174 T N 1.908 116.447 114.554 -0.025 0.000 2.794 174 T HA 0.489 4.843 4.350 0.007 0.000 0.296 174 T C -0.201 174.505 174.700 0.011 0.000 0.949 174 T CA 0.271 62.380 62.100 0.014 0.000 1.101 174 T CB -0.105 68.772 68.868 0.015 0.000 0.905 174 T HN 0.350 nan 8.240 nan 0.000 0.516 175 I N 4.120 124.733 120.570 0.072 0.000 2.433 175 I HA 0.369 4.543 4.170 0.007 0.000 0.292 175 I C -0.183 176.036 176.117 0.170 0.000 1.001 175 I CA -0.969 60.387 61.300 0.093 0.000 1.119 175 I CB 1.885 39.937 38.000 0.086 0.000 1.289 175 I HN 0.435 nan 8.210 nan 0.000 0.438 176 M N 5.369 125.046 119.600 0.128 0.000 2.113 176 M HA 0.282 4.767 4.480 0.007 0.000 0.352 176 M C 0.280 176.655 176.300 0.125 0.000 1.170 176 M CA -0.536 54.834 55.300 0.118 0.000 1.053 176 M CB 0.827 33.468 32.600 0.069 0.000 1.601 176 M HN 0.592 nan 8.290 nan 0.000 0.459 177 T N 0.451 115.094 114.554 0.148 0.000 2.867 177 T HA 0.932 5.286 4.350 0.007 0.000 0.282 177 T C 0.255 174.976 174.700 0.035 0.000 1.000 177 T CA -0.390 61.764 62.100 0.090 0.000 1.042 177 T CB 2.062 70.991 68.868 0.101 0.000 0.973 177 T HN 0.920 nan 8.240 nan 0.000 0.465 178 G N 1.091 109.903 108.800 0.020 0.000 2.321 178 G HA2 0.346 4.311 3.960 0.007 0.000 0.296 178 G HA3 0.346 4.311 3.960 0.007 0.000 0.296 178 G C -1.738 173.165 174.900 0.005 0.000 1.287 178 G CA -0.821 44.282 45.100 0.005 0.000 0.846 178 G HN 0.696 nan 8.290 nan 0.000 0.508 179 D N 0.736 121.137 120.400 0.003 0.000 2.551 179 D HA 0.464 5.108 4.640 0.007 0.000 0.223 179 D C 0.356 176.654 176.300 -0.003 0.000 1.144 179 D CA 0.249 54.248 54.000 -0.001 0.000 1.025 179 D CB 0.230 41.031 40.800 0.001 0.000 1.085 179 D HN 0.421 nan 8.370 nan 0.000 0.506 180 T N 1.981 116.532 114.554 -0.005 0.000 2.829 180 T HA 0.372 4.726 4.350 0.007 0.000 0.282 180 T C -1.412 173.278 174.700 -0.017 0.000 0.990 180 T CA -1.823 60.271 62.100 -0.011 0.000 1.028 180 T CB 1.474 70.338 68.868 -0.007 0.000 0.951 180 T HN 0.148 nan 8.240 nan 0.000 0.460 181 P HA 0.239 nan 4.420 nan 0.000 0.229 181 P C -0.120 177.162 177.300 -0.029 0.000 1.160 181 P CA 0.564 63.650 63.100 -0.023 0.000 0.777 181 P CB 0.304 31.990 31.700 -0.024 0.000 0.814 182 I N 0.198 120.748 120.570 -0.033 0.000 2.569 182 I HA 0.233 4.408 4.170 0.007 0.000 0.290 182 I C -0.439 175.649 176.117 -0.048 0.000 1.088 182 I CA -1.046 60.227 61.300 -0.046 0.000 1.047 182 I CB 1.990 39.961 38.000 -0.049 0.000 1.237 182 I HN -0.287 nan 8.210 nan 0.000 0.421 183 N N 7.043 125.702 118.700 -0.068 0.000 2.497 183 N HA 0.421 5.165 4.740 0.007 0.000 0.268 183 N C -0.662 174.793 175.510 -0.092 0.000 1.171 183 N CA 0.071 53.078 53.050 -0.071 0.000 0.948 183 N CB 1.087 39.509 38.487 -0.108 0.000 1.069 183 N HN 0.522 nan 8.380 nan 0.000 0.460 184 I N -1.743 118.817 120.570 -0.018 0.000 2.498 184 I HA 0.494 4.669 4.170 0.007 0.000 0.290 184 I C -0.978 175.270 176.117 0.218 0.000 1.032 184 I CA -0.892 60.419 61.300 0.017 0.000 1.073 184 I CB 1.495 39.505 38.000 0.017 0.000 1.251 184 I HN 0.202 nan 8.210 nan 0.000 0.426 185 F N 4.433 124.352 119.950 -0.052 0.000 2.361 185 F HA 0.555 5.086 4.527 0.006 0.000 0.364 185 F C 1.170 176.941 175.800 -0.049 0.000 1.120 185 F CA -0.801 57.172 58.000 -0.045 0.000 1.102 185 F CB 1.900 40.869 39.000 -0.052 0.000 1.183 185 F HN 0.782 nan 8.300 nan 0.000 0.476 186 G N 3.012 111.882 108.800 0.116 0.000 2.531 186 G HA2 0.238 4.202 3.960 0.007 0.000 0.281 186 G HA3 0.238 4.202 3.960 0.007 0.000 0.281 186 G C 0.754 175.659 174.900 0.008 0.000 1.382 186 G CA -0.633 44.492 45.100 0.041 0.000 1.045 186 G HN 0.645 nan 8.290 nan 0.000 0.533 187 R N -0.402 120.096 120.500 -0.003 0.000 2.148 187 R HA -0.116 4.228 4.340 0.007 0.000 0.227 187 R C 2.377 178.664 176.300 -0.023 0.000 1.103 187 R CA 1.452 57.546 56.100 -0.011 0.000 0.983 187 R CB -0.363 29.932 30.300 -0.008 0.000 0.874 187 R HN 0.785 nan 8.270 nan 0.000 0.451 188 N N 0.736 119.418 118.700 -0.030 0.000 2.094 188 N HA -0.194 4.550 4.740 0.007 0.000 0.191 188 N C 1.605 177.071 175.510 -0.074 0.000 1.023 188 N CA 1.410 54.433 53.050 -0.044 0.000 0.857 188 N CB -0.212 38.250 38.487 -0.042 0.000 1.013 188 N HN 0.192 nan 8.380 nan 0.000 0.426 189 I N -0.001 120.501 120.570 -0.113 0.000 2.585 189 I HA -0.072 4.102 4.170 0.007 0.000 0.254 189 I C 2.039 178.108 176.117 -0.081 0.000 1.129 189 I CA 0.371 61.571 61.300 -0.167 0.000 1.455 189 I CB -0.102 37.658 38.000 -0.400 0.000 1.111 189 I HN 0.189 nan 8.210 nan 0.000 0.433 190 L N 0.516 121.717 121.223 -0.036 0.000 2.083 190 L HA -0.197 4.147 4.340 0.007 0.000 0.209 190 L C 2.837 179.704 176.870 -0.006 0.000 1.083 190 L CA 1.996 56.833 54.840 -0.005 0.000 0.752 190 L CB -1.293 40.766 42.059 0.000 0.000 0.899 190 L HN 0.422 nan 8.230 nan 0.000 0.433 191 T N -2.315 112.231 114.554 -0.014 0.000 2.821 191 T HA -0.109 4.245 4.350 0.007 0.000 0.267 191 T C 1.991 176.685 174.700 -0.011 0.000 1.046 191 T CA 0.920 63.014 62.100 -0.009 0.000 1.139 191 T CB -0.375 68.486 68.868 -0.011 0.000 0.871 191 T HN 0.305 nan 8.240 nan 0.000 0.454 192 A N 1.532 124.337 122.820 -0.024 0.000 1.972 192 A HA 0.188 4.512 4.320 0.007 0.000 0.219 192 A C 2.373 179.951 177.584 -0.010 0.000 1.169 192 A CA 1.193 53.216 52.037 -0.024 0.000 0.635 192 A CB -0.851 18.122 19.000 -0.045 0.000 0.810 192 A HN 0.568 nan 8.150 nan 0.000 0.446 193 L N -1.452 119.769 121.223 -0.004 0.000 2.478 193 L HA 0.136 4.480 4.340 0.007 0.000 0.223 193 L C 1.642 178.528 176.870 0.026 0.000 1.140 193 L CA 0.570 55.421 54.840 0.018 0.000 0.842 193 L CB -0.271 41.809 42.059 0.034 0.000 0.953 193 L HN 0.595 nan 8.230 nan 0.000 0.452 194 G N 0.293 109.104 108.800 0.018 0.000 2.149 194 G HA2 -0.271 3.693 3.960 0.007 0.000 0.235 194 G HA3 -0.271 3.693 3.960 0.007 0.000 0.235 194 G C 0.190 175.108 174.900 0.030 0.000 1.018 194 G CA -0.080 45.033 45.100 0.022 0.000 0.728 194 G HN 0.198 nan 8.290 nan 0.000 0.508 195 M N 0.533 120.153 119.600 0.032 0.000 2.291 195 M HA 0.586 5.071 4.480 0.007 0.000 0.324 195 M C 0.773 177.090 176.300 0.029 0.000 1.148 195 M CA 0.228 55.553 55.300 0.042 0.000 1.104 195 M CB 1.614 34.240 32.600 0.044 0.000 1.483 195 M HN 0.728 nan 8.290 nan 0.000 0.467 196 S N 1.215 116.936 115.700 0.035 0.000 2.579 196 S HA 0.726 5.200 4.470 0.007 0.000 0.272 196 S C -1.481 173.134 174.600 0.026 0.000 1.141 196 S CA -1.060 57.154 58.200 0.024 0.000 0.843 196 S CB 1.780 64.993 63.200 0.023 0.000 1.122 196 S HN 0.567 nan 8.310 nan 0.000 0.468 197 L N 1.991 123.223 121.223 0.014 0.000 2.307 197 L HA 0.719 5.064 4.340 0.007 0.000 0.284 197 L C -1.131 175.743 176.870 0.008 0.000 1.023 197 L CA -0.086 54.760 54.840 0.009 0.000 0.810 197 L CB 1.037 43.093 42.059 -0.005 0.000 1.231 197 L HN 0.945 nan 8.230 nan 0.000 0.423 198 N N 4.386 123.091 118.700 0.009 0.000 2.242 198 N HA 0.769 5.513 4.740 0.007 0.000 0.292 198 N C -1.557 173.955 175.510 0.003 0.000 1.125 198 N CA -0.681 52.374 53.050 0.009 0.000 0.783 198 N CB 2.287 40.784 38.487 0.017 0.000 1.558 198 N HN 0.524 nan 8.380 nan 0.000 0.472 199 L N 0.000 121.225 121.223 0.003 0.000 2.949 199 L HA 0.000 4.344 4.340 0.007 0.000 0.249 199 L CA 0.000 54.841 54.840 0.001 0.000 0.813 199 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502