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 2fyz_1_E DATA FIRST_RESID 119 DATA SEQUENCE GPLGSAVSLV QAQTNARAIA AMKNSIQATN RAVFEVKEGT QRLAIAVQAI DATA SEQUENCE QDHINTIMNT QL 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 119 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 119 G C 0.000 174.900 174.900 0.000 0.000 0.946 119 G CA 0.000 45.100 45.100 0.000 0.000 0.502 120 P HA -0.265 nan 4.420 nan 0.000 0.171 120 P C 1.306 178.606 177.300 0.000 0.000 1.111 120 P CA 1.373 64.473 63.100 0.000 0.000 0.626 120 P CB 0.087 31.787 31.700 0.000 0.000 0.521 121 L N -1.771 119.452 121.223 0.000 0.000 2.253 121 L HA 0.286 4.626 4.340 -0.000 0.000 0.205 121 L C 2.405 179.275 176.870 0.000 0.000 1.078 121 L CA 2.100 56.940 54.840 0.000 0.000 0.805 121 L CB -1.114 40.945 42.059 0.000 0.000 0.963 121 L HN 0.005 nan 8.230 nan 0.000 0.459 122 G N -1.391 107.410 108.800 0.000 0.000 2.450 122 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.220 122 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.220 122 G C 1.701 176.601 174.900 0.000 0.000 1.130 122 G CA 1.029 46.130 45.100 0.000 0.000 0.760 122 G HN 0.445 nan 8.290 nan 0.000 0.557 123 S N 0.686 116.386 115.700 0.000 0.000 2.368 123 S HA 0.108 4.578 4.470 -0.000 0.000 0.224 123 S C 2.736 177.336 174.600 0.000 0.000 1.029 123 S CA 1.520 59.720 58.200 0.000 0.000 0.988 123 S CB -0.443 62.758 63.200 0.000 0.000 0.838 123 S HN 0.533 nan 8.310 nan 0.000 0.462 124 A N 0.769 123.589 122.820 0.000 0.000 1.933 124 A HA 0.019 4.339 4.320 -0.000 0.000 0.218 124 A C 2.316 179.900 177.584 0.000 0.000 1.175 124 A CA 1.682 53.719 52.037 0.000 0.000 0.628 124 A CB -0.935 18.065 19.000 0.000 0.000 0.814 124 A HN 0.460 nan 8.150 nan 0.000 0.444 125 V N 0.754 120.668 119.914 0.000 0.000 2.358 125 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 125 V C 3.023 179.117 176.094 0.000 0.000 1.047 125 V CA 2.353 64.653 62.300 0.000 0.000 1.035 125 V CB -0.680 31.143 31.823 0.000 0.000 0.658 125 V HN 0.826 nan 8.190 nan 0.000 0.452 126 S N 0.128 115.828 115.700 0.000 0.000 2.387 126 S HA -0.141 4.329 4.470 -0.000 0.000 0.226 126 S C 2.038 176.638 174.600 0.000 0.000 1.026 126 S CA 1.508 59.708 58.200 0.000 0.000 0.972 126 S CB -0.607 62.594 63.200 0.000 0.000 0.814 126 S HN 0.532 nan 8.310 nan 0.000 0.477 127 L N 1.433 122.656 121.223 0.000 0.000 2.042 127 L HA -0.047 4.293 4.340 -0.000 0.000 0.210 127 L C 2.361 179.231 176.870 0.000 0.000 1.076 127 L CA 1.502 56.342 54.840 -0.000 0.000 0.749 127 L CB -0.396 41.663 42.059 -0.000 0.000 0.893 127 L HN 0.243 nan 8.230 nan 0.000 0.432 128 V N -0.229 119.686 119.914 0.000 0.000 2.358 128 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 128 V C 2.491 178.585 176.094 0.000 0.000 1.047 128 V CA 1.885 64.185 62.300 0.000 0.000 1.035 128 V CB -0.473 31.350 31.823 0.000 0.000 0.658 128 V HN 0.533 nan 8.190 nan 0.000 0.452 129 Q N 0.598 120.398 119.800 0.000 0.000 2.084 129 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 129 Q C 2.132 178.133 176.000 0.000 0.000 0.978 129 Q CA 2.141 57.945 55.803 0.000 0.000 0.844 129 Q CB -0.575 28.163 28.738 0.000 0.000 0.898 129 Q HN 0.599 nan 8.270 nan 0.000 0.426 130 A N 0.019 122.839 122.820 0.000 0.000 1.902 130 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 130 A C 2.014 179.598 177.584 -0.000 0.000 1.181 130 A CA 1.750 53.787 52.037 0.000 0.000 0.623 130 A CB -0.582 18.418 19.000 -0.000 0.000 0.818 130 A HN 0.553 nan 8.150 nan 0.000 0.443 131 Q N -1.260 118.540 119.800 -0.000 0.000 2.172 131 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 131 Q C 2.097 178.097 176.000 -0.000 0.000 0.964 131 Q CA 1.650 57.453 55.803 -0.000 0.000 0.855 131 Q CB -0.177 28.561 28.738 -0.000 0.000 0.918 131 Q HN 0.676 nan 8.270 nan 0.000 0.444 132 T N 0.911 115.465 114.554 0.000 0.000 2.770 132 T HA -0.083 4.267 4.350 -0.000 0.000 0.263 132 T C 1.460 176.160 174.700 0.000 0.000 1.039 132 T CA 1.130 63.230 62.100 0.000 0.000 1.142 132 T CB -0.172 68.696 68.868 0.000 0.000 0.868 132 T HN 0.249 nan 8.240 nan 0.000 0.435 133 N N 1.748 120.448 118.700 0.000 0.000 2.149 133 N HA -0.043 4.697 4.740 -0.000 0.000 0.188 133 N C 2.040 177.550 175.510 0.000 0.000 1.019 133 N CA 1.326 54.376 53.050 0.000 0.000 0.857 133 N CB -0.629 37.858 38.487 0.000 0.000 0.997 133 N HN 0.419 nan 8.380 nan 0.000 0.426 134 A N 1.410 124.230 122.820 0.000 0.000 1.902 134 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 134 A C 2.266 179.850 177.584 -0.000 0.000 1.181 134 A CA 1.224 53.261 52.037 -0.000 0.000 0.623 134 A CB -0.362 18.638 19.000 -0.000 0.000 0.818 134 A HN 0.252 nan 8.150 nan 0.000 0.443 135 R N -0.604 119.896 120.500 -0.000 0.000 2.075 135 R HA -0.005 4.335 4.340 -0.000 0.000 0.232 135 R C 2.537 178.837 176.300 0.000 0.000 1.126 135 R CA 1.093 57.193 56.100 -0.000 0.000 0.963 135 R CB -0.495 29.805 30.300 0.000 0.000 0.858 135 R HN 0.493 nan 8.270 nan 0.000 0.435 136 A N 1.580 124.400 122.820 0.000 0.000 1.883 136 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 136 A C 2.176 179.760 177.584 0.001 0.000 1.186 136 A CA 1.371 53.409 52.037 0.001 0.000 0.624 136 A CB -0.591 18.410 19.000 0.001 0.000 0.822 136 A HN 0.184 nan 8.150 nan 0.000 0.444 137 I N -0.354 120.216 120.570 0.000 0.000 2.127 137 I HA -0.326 3.844 4.170 -0.000 0.000 0.241 137 I C 3.042 179.159 176.117 0.000 0.000 1.075 137 I CA 1.212 62.512 61.300 0.000 0.000 1.334 137 I CB -0.498 37.502 38.000 0.000 0.000 1.040 137 I HN 0.382 nan 8.210 nan 0.000 0.405 138 A N 0.775 123.595 122.820 -0.000 0.000 1.917 138 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 138 A C 2.527 180.110 177.584 -0.000 0.000 1.182 138 A CA 2.275 54.312 52.037 -0.001 0.000 0.633 138 A CB -0.961 18.039 19.000 -0.001 0.000 0.819 138 A HN 0.487 nan 8.150 nan 0.000 0.448 139 A N -0.845 121.975 122.820 0.000 0.000 1.877 139 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 139 A C 2.299 179.884 177.584 0.001 0.000 1.186 139 A CA 1.988 54.025 52.037 0.001 0.000 0.620 139 A CB -0.559 18.442 19.000 0.001 0.000 0.822 139 A HN 0.645 nan 8.150 nan 0.000 0.443 140 M N -0.461 119.140 119.600 0.001 0.000 2.108 140 M HA -0.214 4.266 4.480 -0.000 0.000 0.261 140 M C 2.146 178.447 176.300 0.002 0.000 1.066 140 M CA 2.396 57.697 55.300 0.002 0.000 1.107 140 M CB -0.196 32.405 32.600 0.002 0.000 1.356 140 M HN 0.461 nan 8.290 nan 0.000 0.406 141 K N 0.120 120.520 120.400 0.001 0.000 2.032 141 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 141 K C 1.530 178.130 176.600 -0.000 0.000 1.048 141 K CA 2.012 58.299 56.287 -0.000 0.000 0.927 141 K CB -0.166 32.333 32.500 -0.001 0.000 0.712 141 K HN 0.428 nan 8.250 nan 0.000 0.441 142 N N 0.515 119.214 118.700 -0.000 0.000 2.166 142 N HA -0.156 4.583 4.740 -0.000 0.000 0.186 142 N C 1.822 177.333 175.510 0.002 0.000 1.019 142 N CA 1.273 54.323 53.050 -0.000 0.000 0.856 142 N CB -0.472 38.015 38.487 -0.000 0.000 0.993 142 N HN 0.209 nan 8.380 nan 0.000 0.426 143 S N 0.900 116.601 115.700 0.003 0.000 2.348 143 S HA 0.001 4.471 4.470 -0.000 0.000 0.221 143 S C 2.025 176.629 174.600 0.007 0.000 1.033 143 S CA 0.652 58.855 58.200 0.005 0.000 1.010 143 S CB -0.243 62.959 63.200 0.005 0.000 0.891 143 S HN 0.221 nan 8.310 nan 0.000 0.442 144 I N 1.306 121.880 120.570 0.006 0.000 2.208 144 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 144 I C 2.834 178.956 176.117 0.008 0.000 1.097 144 I CA 1.537 62.841 61.300 0.007 0.000 1.363 144 I CB -0.481 37.522 38.000 0.006 0.000 1.051 144 I HN 0.429 nan 8.210 nan 0.000 0.413 145 Q N 0.464 120.267 119.800 0.004 0.000 2.124 145 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 145 Q C 2.450 178.453 176.000 0.006 0.000 0.977 145 Q CA 1.710 57.513 55.803 0.001 0.000 0.850 145 Q CB -0.256 28.479 28.738 -0.005 0.000 0.901 145 Q HN 0.606 nan 8.270 nan 0.000 0.429 146 A N 0.124 122.949 122.820 0.008 0.000 1.968 146 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 146 A C 2.159 179.756 177.584 0.022 0.000 1.169 146 A CA 1.539 53.584 52.037 0.013 0.000 0.638 146 A CB -0.541 18.465 19.000 0.011 0.000 0.812 146 A HN 0.265 nan 8.150 nan 0.000 0.446 147 T N 0.738 115.305 114.554 0.020 0.000 2.821 147 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 147 T C 1.803 176.526 174.700 0.037 0.000 1.046 147 T CA 1.360 63.476 62.100 0.025 0.000 1.139 147 T CB -0.342 68.538 68.868 0.020 0.000 0.871 147 T HN 0.480 nan 8.240 nan 0.000 0.454 148 N N 1.179 119.900 118.700 0.036 0.000 2.166 148 N HA -0.002 4.738 4.740 -0.000 0.000 0.186 148 N C 2.020 177.581 175.510 0.085 0.000 1.019 148 N CA 0.863 53.944 53.050 0.052 0.000 0.856 148 N CB -0.198 38.308 38.487 0.032 0.000 0.993 148 N HN 0.377 nan 8.380 nan 0.000 0.426 149 R N 0.644 121.183 120.500 0.064 0.000 2.081 149 R HA 0.036 4.376 4.340 -0.000 0.000 0.235 149 R C 2.198 178.577 176.300 0.133 0.000 1.131 149 R CA 1.269 57.425 56.100 0.093 0.000 0.960 149 R CB -0.252 30.076 30.300 0.045 0.000 0.856 149 R HN 0.179 nan 8.270 nan 0.000 0.436 150 A N 0.499 123.369 122.820 0.083 0.000 1.902 150 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 150 A C 2.307 179.932 177.584 0.068 0.000 1.181 150 A CA 1.360 53.437 52.037 0.066 0.000 0.623 150 A CB -0.501 18.524 19.000 0.040 0.000 0.818 150 A HN 0.121 nan 8.150 nan 0.000 0.443 151 V N -1.266 118.693 119.914 0.076 0.000 2.343 151 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 151 V C 2.281 178.420 176.094 0.076 0.000 1.051 151 V CA 2.114 64.452 62.300 0.062 0.000 1.036 151 V CB -0.963 30.899 31.823 0.065 0.000 0.654 151 V HN 0.626 nan 8.190 nan 0.000 0.451 152 F N 1.105 121.055 119.950 0.001 0.000 2.171 152 F HA -0.138 4.389 4.527 0.000 0.000 0.300 152 F C 2.460 178.261 175.800 0.001 0.000 1.090 152 F CA 1.695 59.696 58.000 0.001 0.000 1.293 152 F CB -0.117 38.883 39.000 0.001 0.000 1.013 152 F HN 0.122 nan 8.300 nan 0.000 0.486 153 E N 0.145 120.386 120.200 0.069 0.000 2.077 153 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 153 E C 2.544 179.086 176.600 -0.097 0.000 0.989 153 E CA 1.433 57.825 56.400 -0.014 0.000 0.800 153 E CB -0.865 28.869 29.700 0.057 0.000 0.746 153 E HN 0.337 nan 8.360 nan 0.000 0.452 154 V N 2.305 122.179 119.914 -0.066 0.000 2.407 154 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 154 V C 2.536 178.560 176.094 -0.117 0.000 1.055 154 V CA 1.546 63.805 62.300 -0.068 0.000 1.049 154 V CB -0.509 31.292 31.823 -0.037 0.000 0.662 154 V HN 0.193 nan 8.190 nan 0.000 0.455 155 K N 0.579 120.871 120.400 -0.180 0.000 2.002 155 K HA -0.234 4.086 4.320 -0.000 0.000 0.209 155 K C 2.126 178.560 176.600 -0.276 0.000 1.048 155 K CA 1.992 58.142 56.287 -0.227 0.000 0.930 155 K CB -0.268 32.056 32.500 -0.293 0.000 0.714 155 K HN 0.547 nan 8.250 nan 0.000 0.438 156 E N -0.737 119.213 120.200 -0.416 0.000 2.085 156 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 156 E C 1.903 178.406 176.600 -0.162 0.000 0.994 156 E CA 1.168 57.374 56.400 -0.322 0.000 0.801 156 E CB -0.235 29.259 29.700 -0.342 0.000 0.743 156 E HN 0.565 nan 8.360 nan 0.000 0.453 157 G N -0.166 108.557 108.800 -0.129 0.000 2.418 157 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 157 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 157 G C 1.590 176.451 174.900 -0.065 0.000 1.158 157 G CA 1.299 46.354 45.100 -0.075 0.000 0.771 157 G HN 0.226 nan 8.290 nan 0.000 0.545 158 T N 0.266 114.775 114.554 -0.075 0.000 2.867 158 T HA -0.085 4.264 4.350 -0.000 0.000 0.268 158 T C 2.318 176.984 174.700 -0.056 0.000 1.057 158 T CA 1.531 63.596 62.100 -0.057 0.000 1.136 158 T CB -0.090 68.744 68.868 -0.057 0.000 0.874 158 T HN 0.328 nan 8.240 nan 0.000 0.466 159 Q N 1.270 121.024 119.800 -0.076 0.000 2.050 159 Q HA -0.074 4.265 4.340 -0.000 0.000 0.202 159 Q C 2.393 178.365 176.000 -0.046 0.000 0.980 159 Q CA 1.454 57.217 55.803 -0.065 0.000 0.840 159 Q CB -0.078 28.606 28.738 -0.091 0.000 0.898 159 Q HN 0.234 nan 8.270 nan 0.000 0.424 160 R N -0.057 120.414 120.500 -0.049 0.000 2.073 160 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 160 R C 2.232 178.518 176.300 -0.023 0.000 1.134 160 R CA 1.156 57.236 56.100 -0.032 0.000 0.952 160 R CB -1.259 29.023 30.300 -0.030 0.000 0.850 160 R HN 0.322 nan 8.270 nan 0.000 0.433 161 L N 1.124 122.332 121.223 -0.026 0.000 2.046 161 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 161 L C 2.301 179.162 176.870 -0.015 0.000 1.077 161 L CA 1.889 56.718 54.840 -0.018 0.000 0.747 161 L CB -0.832 41.215 42.059 -0.020 0.000 0.896 161 L HN 0.185 nan 8.230 nan 0.000 0.432 162 A N -0.491 122.318 122.820 -0.020 0.000 1.902 162 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 162 A C 2.295 179.873 177.584 -0.010 0.000 1.181 162 A CA 2.044 54.072 52.037 -0.015 0.000 0.623 162 A CB -0.825 18.163 19.000 -0.020 0.000 0.818 162 A HN 0.478 nan 8.150 nan 0.000 0.443 163 I N -0.338 120.225 120.570 -0.012 0.000 2.226 163 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 163 I C 2.939 179.055 176.117 -0.002 0.000 1.100 163 I CA 1.017 62.313 61.300 -0.007 0.000 1.374 163 I CB -0.234 37.761 38.000 -0.009 0.000 1.057 163 I HN 0.373 nan 8.210 nan 0.000 0.413 164 A N 0.138 122.957 122.820 -0.003 0.000 1.898 164 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 164 A C 2.404 179.993 177.584 0.009 0.000 1.181 164 A CA 1.534 53.573 52.037 0.003 0.000 0.620 164 A CB -0.890 18.111 19.000 0.001 0.000 0.819 164 A HN 0.233 nan 8.150 nan 0.000 0.442 165 V N 0.052 119.969 119.914 0.004 0.000 2.407 165 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 165 V C 2.744 178.844 176.094 0.010 0.000 1.055 165 V CA 2.342 64.646 62.300 0.006 0.000 1.049 165 V CB -0.662 31.161 31.823 -0.000 0.000 0.662 165 V HN 0.758 nan 8.190 nan 0.000 0.455 166 Q N 0.734 120.538 119.800 0.007 0.000 2.167 166 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 166 Q C 2.013 178.024 176.000 0.018 0.000 0.970 166 Q CA 2.064 57.873 55.803 0.010 0.000 0.855 166 Q CB -0.454 28.287 28.738 0.005 0.000 0.911 166 Q HN 0.582 nan 8.270 nan 0.000 0.438 167 A N -0.068 122.764 122.820 0.020 0.000 1.968 167 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 167 A C 2.048 179.668 177.584 0.060 0.000 1.169 167 A CA 1.047 53.100 52.037 0.027 0.000 0.638 167 A CB -0.475 18.535 19.000 0.016 0.000 0.812 167 A HN 0.459 nan 8.150 nan 0.000 0.446 168 I N -0.628 119.976 120.570 0.057 0.000 2.546 168 I HA -0.221 3.949 4.170 -0.000 0.000 0.255 168 I C 2.661 178.816 176.117 0.063 0.000 1.163 168 I CA 1.459 62.805 61.300 0.077 0.000 1.457 168 I CB -0.102 37.922 38.000 0.041 0.000 1.092 168 I HN 0.407 nan 8.210 nan 0.000 0.434 169 Q N 1.276 121.101 119.800 0.042 0.000 2.049 169 Q HA -0.208 4.132 4.340 -0.000 0.000 0.198 169 Q C 1.697 177.725 176.000 0.046 0.000 0.971 169 Q CA 1.840 57.661 55.803 0.029 0.000 0.833 169 Q CB -0.162 28.586 28.738 0.017 0.000 0.896 169 Q HN 0.371 nan 8.270 nan 0.000 0.434 170 D N -0.695 119.737 120.400 0.054 0.000 2.123 170 D HA -0.214 4.426 4.640 -0.000 0.000 0.196 170 D C 1.770 178.134 176.300 0.107 0.000 0.992 170 D CA 1.572 55.607 54.000 0.058 0.000 0.833 170 D CB -0.456 40.367 40.800 0.039 0.000 0.954 170 D HN 0.574 nan 8.370 nan 0.000 0.455 171 H N 0.377 119.445 119.070 -0.002 0.000 2.319 171 H HA -0.067 4.489 4.556 -0.000 0.000 0.299 171 H C 2.398 177.725 175.328 -0.002 0.000 1.092 171 H CA 0.863 56.910 56.048 -0.002 0.000 1.302 171 H CB -0.015 29.745 29.762 -0.002 0.000 1.373 171 H HN 0.053 nan 8.280 nan 0.000 0.497 172 I N 0.929 121.517 120.570 0.031 0.000 2.361 172 I HA -0.254 3.916 4.170 -0.000 0.000 0.251 172 I C 1.264 177.376 176.117 -0.008 0.000 1.133 172 I CA 0.968 62.233 61.300 -0.058 0.000 1.413 172 I CB -0.201 37.767 38.000 -0.052 0.000 1.073 172 I HN 0.373 nan 8.210 nan 0.000 0.424 173 N N -0.270 118.445 118.700 0.024 0.000 2.270 173 N HA 0.068 4.808 4.740 -0.000 0.000 0.198 173 N C 0.867 176.397 175.510 0.033 0.000 1.117 173 N CA 0.407 53.470 53.050 0.021 0.000 0.845 173 N CB 0.703 39.200 38.487 0.017 0.000 0.980 173 N HN 0.330 nan 8.380 nan 0.000 0.486 174 T N 0.012 114.602 114.554 0.060 0.000 3.257 174 T HA 0.295 4.645 4.350 -0.000 0.000 0.176 174 T C 1.748 176.494 174.700 0.077 0.000 0.892 174 T CA -0.243 61.894 62.100 0.062 0.000 1.147 174 T CB 0.096 69.003 68.868 0.064 0.000 1.840 174 T HN -0.093 nan 8.240 nan 0.000 0.375 175 I N 1.884 122.538 120.570 0.140 0.000 2.953 175 I HA -0.145 4.025 4.170 -0.000 0.000 0.271 175 I C 2.500 178.677 176.117 0.100 0.000 1.286 175 I CA 1.386 62.775 61.300 0.148 0.000 1.449 175 I CB -0.492 37.663 38.000 0.258 0.000 1.086 175 I HN 0.331 nan 8.210 nan 0.000 0.483 176 M N -0.770 118.865 119.600 0.057 0.000 2.292 176 M HA 0.181 4.661 4.480 -0.000 0.000 0.286 176 M C 1.508 177.807 176.300 -0.001 0.000 1.002 176 M CA 1.072 56.368 55.300 -0.007 0.000 1.029 176 M CB -0.948 31.605 32.600 -0.079 0.000 1.537 176 M HN 0.309 nan 8.290 nan 0.000 0.543 177 N N -0.151 118.557 118.700 0.014 0.000 2.324 177 N HA -0.056 4.684 4.740 -0.000 0.000 0.192 177 N C 1.541 177.057 175.510 0.010 0.000 1.046 177 N CA 2.438 55.494 53.050 0.009 0.000 0.898 177 N CB -0.270 38.225 38.487 0.013 0.000 1.079 177 N HN 0.303 nan 8.380 nan 0.000 0.456 178 T N -0.335 114.229 114.554 0.016 0.000 2.881 178 T HA -0.099 4.251 4.350 -0.000 0.000 0.270 178 T C 2.031 176.738 174.700 0.013 0.000 1.068 178 T CA 1.812 63.920 62.100 0.013 0.000 1.131 178 T CB -0.833 68.044 68.868 0.015 0.000 0.871 178 T HN 0.582 nan 8.240 nan 0.000 0.479 179 Q N 0.295 120.105 119.800 0.016 0.000 2.508 179 Q HA 0.283 4.622 4.340 -0.000 0.000 0.214 179 Q C 1.012 177.017 176.000 0.008 0.000 0.979 179 Q CA 0.889 56.701 55.803 0.015 0.000 0.911 179 Q CB -0.715 28.035 28.738 0.020 0.000 0.969 179 Q HN 0.601 nan 8.270 nan 0.000 0.504 180 L N 0.000 121.226 121.223 0.005 0.000 0.000 180 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 180 L CA 0.000 54.841 54.840 0.002 0.000 0.000 180 L CB 0.000 42.058 42.059 -0.002 0.000 0.000 180 L HN 0.000 nan 8.230 nan 0.000 0.000