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 1iv7_1_B DATA FIRST_RESID 101 DATA SEQUENCE GEWEIIDIGP FTQNLGKFAV DEENKIGQYG RLTFNKVIRP CMKKTIYENE DATA SEQUENCE GFREIKGYEY QLYVYASDKL FRADISEDYK TRGRKLLRFN GPVPPP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 101 G HA3 0.000 3.913 3.960 -0.079 0.000 0.244 101 G C 0.000 174.906 174.900 0.010 0.000 0.946 101 G CA 0.000 45.108 45.100 0.014 0.000 0.502 102 E N -1.198 118.912 120.200 -0.149 0.000 2.390 102 E HA 0.538 4.841 4.350 -0.079 0.000 0.277 102 E C -1.879 174.560 176.600 -0.269 0.000 0.939 102 E CA -0.606 55.765 56.400 -0.049 0.000 0.769 102 E CB 2.557 32.315 29.700 0.097 0.000 1.251 102 E HN 0.491 nan 8.360 nan 0.000 0.450 103 W N 1.705 123.029 121.300 0.040 0.000 2.702 103 W HA 0.385 4.992 4.660 -0.087 0.000 0.331 103 W C -0.291 176.249 176.519 0.035 0.000 1.049 103 W CA -0.397 56.966 57.345 0.030 0.000 1.230 103 W CB 1.594 31.071 29.460 0.029 0.000 1.408 103 W HN 0.450 nan 8.180 nan 0.000 0.492 104 E N 1.701 122.061 120.200 0.267 0.000 2.393 104 E HA 0.653 4.955 4.350 -0.079 0.000 0.273 104 E C -1.307 175.404 176.600 0.184 0.000 0.918 104 E CA -1.046 55.464 56.400 0.183 0.000 0.773 104 E CB 2.160 31.926 29.700 0.110 0.000 1.275 104 E HN 0.357 nan 8.360 nan 0.000 0.451 105 I N 2.681 123.336 120.570 0.142 0.000 2.365 105 I HA 0.304 4.426 4.170 -0.079 0.000 0.291 105 I C 0.249 176.434 176.117 0.114 0.000 1.004 105 I CA -0.671 60.709 61.300 0.132 0.000 1.311 105 I CB 0.670 38.731 38.000 0.102 0.000 1.401 105 I HN 0.492 nan 8.210 nan 0.000 0.491 106 I N 2.050 122.699 120.570 0.131 0.000 3.023 106 I HA 0.591 4.714 4.170 -0.079 0.000 0.312 106 I C -0.537 175.644 176.117 0.108 0.000 1.056 106 I CA -1.049 60.319 61.300 0.113 0.000 1.033 106 I CB 1.596 39.679 38.000 0.139 0.000 1.233 106 I HN 0.481 nan 8.210 nan 0.000 0.462 107 D N 2.028 122.482 120.400 0.090 0.000 2.384 107 D HA 0.198 4.791 4.640 -0.079 0.000 0.244 107 D C 0.387 176.749 176.300 0.104 0.000 1.251 107 D CA -0.356 53.694 54.000 0.084 0.000 0.961 107 D CB 0.894 41.732 40.800 0.064 0.000 1.116 107 D HN 0.719 nan 8.370 nan 0.000 0.484 108 I N -3.098 117.528 120.570 0.094 0.000 3.517 108 I HA 0.490 4.613 4.170 -0.079 0.000 0.346 108 I C 0.664 176.842 176.117 0.102 0.000 1.510 108 I CA -0.945 60.419 61.300 0.106 0.000 1.090 108 I CB 0.122 38.184 38.000 0.103 0.000 1.506 108 I HN 0.312 nan 8.210 nan 0.000 0.477 109 G N 2.348 111.208 108.800 0.100 0.000 2.583 109 G HA2 0.243 4.156 3.960 -0.079 0.000 0.275 109 G HA3 0.243 4.156 3.960 -0.079 0.000 0.275 109 G C -1.457 173.506 174.900 0.106 0.000 1.342 109 G CA -0.698 44.459 45.100 0.094 0.000 1.030 109 G HN 0.173 nan 8.290 nan 0.000 0.520 110 P HA -0.198 nan 4.420 nan 0.000 0.216 110 P C 1.701 179.045 177.300 0.074 0.000 1.157 110 P CA 1.122 64.269 63.100 0.079 0.000 0.880 110 P CB -0.065 31.678 31.700 0.072 0.000 0.791 111 F N 1.132 121.064 119.950 -0.031 0.000 2.095 111 F HA -0.242 4.238 4.527 -0.078 0.000 0.298 111 F C 2.287 178.027 175.800 -0.100 0.000 1.104 111 F CA 2.602 60.559 58.000 -0.072 0.000 1.232 111 F CB -1.079 37.873 39.000 -0.079 0.000 0.987 111 F HN -0.014 nan 8.300 nan 0.000 0.475 112 T N -2.169 112.432 114.554 0.078 0.000 2.904 112 T HA -0.160 4.142 4.350 -0.079 0.000 0.267 112 T C 1.798 176.475 174.700 -0.040 0.000 1.059 112 T CA 1.027 63.106 62.100 -0.034 0.000 1.137 112 T CB -0.414 68.511 68.868 0.094 0.000 0.879 112 T HN 0.300 nan 8.240 nan 0.000 0.467 113 Q N 1.418 121.235 119.800 0.030 0.000 2.124 113 Q HA -0.024 4.269 4.340 -0.079 0.000 0.202 113 Q C 2.183 178.105 176.000 -0.130 0.000 0.977 113 Q CA 1.200 57.067 55.803 0.106 0.000 0.850 113 Q CB -0.541 28.298 28.738 0.168 0.000 0.901 113 Q HN 0.591 nan 8.270 nan 0.000 0.429 114 N N 0.529 119.105 118.700 -0.206 0.000 2.270 114 N HA -0.044 4.649 4.740 -0.079 0.000 0.181 114 N C 1.991 177.312 175.510 -0.315 0.000 1.016 114 N CA 0.493 53.365 53.050 -0.296 0.000 0.870 114 N CB -0.205 38.117 38.487 -0.276 0.000 0.979 114 N HN 0.223 nan 8.380 nan 0.000 0.431 115 L N 0.500 121.496 121.223 -0.379 0.000 2.012 115 L HA -0.143 4.149 4.340 -0.079 0.000 0.210 115 L C 2.431 179.260 176.870 -0.069 0.000 1.073 115 L CA 1.551 56.221 54.840 -0.285 0.000 0.748 115 L CB -0.966 40.840 42.059 -0.423 0.000 0.891 115 L HN 0.221 nan 8.230 nan 0.000 0.431 116 G N -0.058 108.708 108.800 -0.056 0.000 2.446 116 G HA2 -0.265 3.648 3.960 -0.079 0.000 0.217 116 G HA3 -0.265 3.648 3.960 -0.079 0.000 0.217 116 G C 1.659 176.440 174.900 -0.198 0.000 1.168 116 G CA 0.764 45.920 45.100 0.093 0.000 0.771 116 G HN 0.312 nan 8.290 nan 0.000 0.551 117 K N -0.490 119.470 120.400 -0.733 0.000 2.063 117 K HA -0.053 4.220 4.320 -0.079 0.000 0.208 117 K C 2.112 178.551 176.600 -0.267 0.000 1.048 117 K CA 1.215 57.059 56.287 -0.739 0.000 0.928 117 K CB -0.379 31.703 32.500 -0.698 0.000 0.713 117 K HN 0.306 nan 8.250 nan 0.000 0.442 118 F N 1.823 121.615 119.950 -0.263 0.000 2.065 118 F HA -0.281 4.199 4.527 -0.078 0.000 0.298 118 F C 2.201 177.943 175.800 -0.096 0.000 1.112 118 F CA 1.617 59.518 58.000 -0.166 0.000 1.212 118 F CB -0.678 38.225 39.000 -0.161 0.000 0.975 118 F HN 0.017 nan 8.300 nan 0.000 0.476 119 A N 0.090 122.897 122.820 -0.022 0.000 1.903 119 A HA -0.216 4.057 4.320 -0.079 0.000 0.219 119 A C 2.331 179.827 177.584 -0.146 0.000 1.191 119 A CA 2.603 54.631 52.037 -0.015 0.000 0.638 119 A CB -1.522 17.644 19.000 0.277 0.000 0.823 119 A HN 0.330 nan 8.150 nan 0.000 0.451 120 V N 0.376 120.253 119.914 -0.062 0.000 2.358 120 V HA -0.226 3.847 4.120 -0.079 0.000 0.246 120 V C 2.214 178.162 176.094 -0.244 0.000 1.047 120 V CA 2.227 64.452 62.300 -0.124 0.000 1.035 120 V CB -0.875 31.003 31.823 0.091 0.000 0.658 120 V HN 0.493 nan 8.190 nan 0.000 0.452 121 D N -0.079 120.170 120.400 -0.251 0.000 2.104 121 D HA -0.149 4.444 4.640 -0.079 0.000 0.194 121 D C 2.295 178.395 176.300 -0.333 0.000 0.994 121 D CA 1.191 55.037 54.000 -0.257 0.000 0.830 121 D CB -0.210 40.442 40.800 -0.247 0.000 0.959 121 D HN 0.430 nan 8.370 nan 0.000 0.452 122 E N 0.457 120.360 120.200 -0.495 0.000 2.110 122 E HA -0.187 4.116 4.350 -0.079 0.000 0.193 122 E C 1.997 178.373 176.600 -0.373 0.000 0.988 122 E CA 0.751 56.872 56.400 -0.465 0.000 0.804 122 E CB -0.102 29.220 29.700 -0.630 0.000 0.745 122 E HN 0.286 nan 8.360 nan 0.000 0.458 123 E N 1.121 121.033 120.200 -0.480 0.000 2.152 123 E HA -0.097 4.205 4.350 -0.079 0.000 0.192 123 E C 1.646 178.022 176.600 -0.373 0.000 0.983 123 E CA 0.691 56.747 56.400 -0.572 0.000 0.818 123 E CB -0.092 28.854 29.700 -1.256 0.000 0.758 123 E HN 0.064 nan 8.360 nan 0.000 0.467 124 N N 0.457 118.973 118.700 -0.306 0.000 2.223 124 N HA -0.107 4.585 4.740 -0.079 0.000 0.185 124 N C 1.350 176.767 175.510 -0.156 0.000 1.016 124 N CA 0.889 53.823 53.050 -0.193 0.000 0.863 124 N CB -0.045 38.352 38.487 -0.149 0.000 0.983 124 N HN 0.196 nan 8.380 nan 0.000 0.429 125 K N 0.297 120.593 120.400 -0.173 0.000 2.097 125 K HA 0.056 4.328 4.320 -0.079 0.000 0.205 125 K C 1.908 178.439 176.600 -0.116 0.000 1.050 125 K CA 0.683 56.891 56.287 -0.132 0.000 0.938 125 K CB 0.034 32.453 32.500 -0.136 0.000 0.718 125 K HN 0.173 nan 8.250 nan 0.000 0.442 126 I N -0.433 120.053 120.570 -0.139 0.000 2.406 126 I HA -0.089 4.034 4.170 -0.079 0.000 0.249 126 I C 1.451 177.507 176.117 -0.102 0.000 1.122 126 I CA 0.991 62.223 61.300 -0.112 0.000 1.431 126 I CB -0.089 37.839 38.000 -0.120 0.000 1.087 126 I HN 0.411 nan 8.210 nan 0.000 0.424 127 G N 0.515 109.246 108.800 -0.115 0.000 2.159 127 G HA2 -0.310 3.602 3.960 -0.079 0.000 0.256 127 G HA3 -0.310 3.602 3.960 -0.079 0.000 0.256 127 G C 0.835 175.673 174.900 -0.103 0.000 0.977 127 G CA 0.475 45.519 45.100 -0.093 0.000 0.652 127 G HN 0.410 nan 8.290 nan 0.000 0.531 128 Q N -1.325 118.391 119.800 -0.139 0.000 2.226 128 Q HA -0.002 4.290 4.340 -0.079 0.000 0.204 128 Q C 0.983 176.737 176.000 -0.409 0.000 0.975 128 Q CA 1.281 56.922 55.803 -0.269 0.000 0.866 128 Q CB 0.020 28.558 28.738 -0.334 0.000 0.915 128 Q HN 0.753 nan 8.270 nan 0.000 0.440 129 Y N -0.216 120.037 120.300 -0.078 0.000 2.751 129 Y HA 0.319 4.822 4.550 -0.079 0.000 0.289 129 Y C 1.050 176.935 175.900 -0.026 0.000 1.110 129 Y CA -0.045 58.042 58.100 -0.022 0.000 1.251 129 Y CB 0.472 38.898 38.460 -0.058 0.000 1.178 129 Y HN 0.147 nan 8.280 nan 0.000 0.540 130 G N 1.385 110.206 108.800 0.035 0.000 2.601 130 G HA2 -0.273 3.640 3.960 -0.079 0.000 0.252 130 G HA3 -0.273 3.640 3.960 -0.079 0.000 0.252 130 G C -0.344 174.563 174.900 0.012 0.000 1.294 130 G CA -0.804 44.311 45.100 0.025 0.000 0.912 130 G HN 0.315 nan 8.290 nan 0.000 0.574 131 R N 0.064 120.574 120.500 0.016 0.000 2.210 131 R HA 0.443 4.736 4.340 -0.079 0.000 0.338 131 R C 0.110 176.425 176.300 0.024 0.000 1.062 131 R CA -0.380 55.722 56.100 0.003 0.000 0.902 131 R CB 0.429 30.732 30.300 0.005 0.000 1.050 131 R HN 0.411 nan 8.270 nan 0.000 0.461 132 L N 1.830 123.056 121.223 0.004 0.000 2.357 132 L HA 0.358 4.650 4.340 -0.079 0.000 0.273 132 L C 0.497 177.403 176.870 0.060 0.000 1.080 132 L CA -0.335 54.528 54.840 0.038 0.000 0.803 132 L CB 1.528 43.574 42.059 -0.022 0.000 1.174 132 L HN 0.447 nan 8.230 nan 0.000 0.443 133 T N 2.099 116.713 114.554 0.099 0.000 2.792 133 T HA 0.299 4.601 4.350 -0.079 0.000 0.280 133 T C -0.550 174.250 174.700 0.167 0.000 0.990 133 T CA -0.331 61.837 62.100 0.114 0.000 0.960 133 T CB 0.656 69.575 68.868 0.085 0.000 0.939 133 T HN 0.259 nan 8.240 nan 0.000 0.439 134 F N 3.928 123.910 119.950 0.053 0.000 2.543 134 F HA 0.206 4.685 4.527 -0.080 0.000 0.375 134 F C 0.953 176.806 175.800 0.087 0.000 1.075 134 F CA 0.364 58.410 58.000 0.077 0.000 1.225 134 F CB 0.389 39.419 39.000 0.050 0.000 1.099 134 F HN 0.656 nan 8.300 nan 0.000 0.561 135 N N 4.050 122.386 118.700 -0.607 0.000 2.517 135 N HA 0.159 4.852 4.740 -0.079 0.000 0.202 135 N C -1.043 173.868 175.510 -0.998 0.000 1.042 135 N CA -0.030 52.686 53.050 -0.556 0.000 0.952 135 N CB 0.154 38.507 38.487 -0.222 0.000 1.211 135 N HN 0.565 nan 8.380 nan 0.000 0.458 136 K N -0.508 119.297 120.400 -0.992 0.000 2.736 136 K HA 0.306 4.579 4.320 -0.079 0.000 0.290 136 K C -1.903 174.647 176.600 -0.083 0.000 1.033 136 K CA -0.704 55.262 56.287 -0.534 0.000 0.852 136 K CB 1.422 33.838 32.500 -0.141 0.000 1.494 136 K HN -0.239 nan 8.250 nan 0.000 0.378 137 V N 2.451 122.466 119.914 0.168 0.000 2.481 137 V HA 0.478 4.551 4.120 -0.079 0.000 0.286 137 V C 0.401 176.591 176.094 0.161 0.000 1.042 137 V CA -0.614 61.809 62.300 0.205 0.000 0.928 137 V CB 0.920 32.890 31.823 0.244 0.000 0.986 137 V HN 0.718 nan 8.190 nan 0.000 0.462 138 I N 1.637 122.299 120.570 0.154 0.000 3.133 138 I HA 0.706 4.828 4.170 -0.079 0.000 0.311 138 I C 0.070 176.246 176.117 0.098 0.000 1.072 138 I CA -1.355 60.015 61.300 0.117 0.000 1.015 138 I CB 1.584 39.647 38.000 0.105 0.000 1.233 138 I HN 0.410 nan 8.210 nan 0.000 0.473 139 R N 1.554 122.084 120.500 0.050 0.000 2.641 139 R HA 0.410 4.703 4.340 -0.079 0.000 0.269 139 R C -2.334 173.922 176.300 -0.073 0.000 1.074 139 R CA -1.231 54.887 56.100 0.030 0.000 1.133 139 R CB -0.119 30.192 30.300 0.019 0.000 1.029 139 R HN 0.505 nan 8.270 nan 0.000 0.488 140 P HA 0.203 nan 4.420 nan 0.000 0.287 140 P C -1.017 176.397 177.300 0.189 0.000 1.279 140 P CA -0.672 62.473 63.100 0.075 0.000 0.867 140 P CB 1.345 33.085 31.700 0.066 0.000 1.127 141 C N 3.293 122.698 119.300 0.176 0.000 2.345 141 C HA 0.707 5.120 4.460 -0.079 0.000 0.323 141 C C -0.109 175.013 174.990 0.220 0.000 1.276 141 C CA -0.453 58.692 59.018 0.211 0.000 1.543 141 C CB -0.714 27.142 27.740 0.193 0.000 2.211 141 C HN 0.609 nan 8.230 nan 0.000 0.493 142 M N 5.154 124.905 119.600 0.252 0.000 2.404 142 M HA 0.471 4.904 4.480 -0.079 0.000 0.338 142 M C -0.579 175.906 176.300 0.308 0.000 1.150 142 M CA -0.113 55.359 55.300 0.286 0.000 1.016 142 M CB 1.177 33.967 32.600 0.316 0.000 1.672 142 M HN 0.722 nan 8.290 nan 0.000 0.448 143 K N 3.899 124.450 120.400 0.252 0.000 2.463 143 K HA 0.395 4.668 4.320 -0.079 0.000 0.255 143 K C -1.543 174.999 176.600 -0.096 0.000 0.942 143 K CA -0.707 55.599 56.287 0.031 0.000 0.814 143 K CB 1.403 33.917 32.500 0.024 0.000 1.122 143 K HN 0.635 nan 8.250 nan 0.000 0.425 144 K N 2.720 122.894 120.400 -0.377 0.000 2.159 144 K HA 0.273 4.546 4.320 -0.079 0.000 0.266 144 K C -1.098 175.216 176.600 -0.476 0.000 0.975 144 K CA -0.448 55.381 56.287 -0.764 0.000 0.865 144 K CB 1.607 33.312 32.500 -1.324 0.000 1.087 144 K HN 0.527 nan 8.250 nan 0.000 0.446 145 T N 4.995 119.280 114.554 -0.448 0.000 2.744 145 T HA 0.370 4.673 4.350 -0.079 0.000 0.291 145 T C -0.122 174.191 174.700 -0.645 0.000 0.957 145 T CA -0.410 61.423 62.100 -0.444 0.000 1.002 145 T CB 0.169 68.807 68.868 -0.383 0.000 0.919 145 T HN 0.431 nan 8.240 nan 0.000 0.468 146 I N 3.867 124.049 120.570 -0.647 0.000 2.339 146 I HA 0.337 4.459 4.170 -0.079 0.000 0.290 146 I C -0.481 175.287 176.117 -0.583 0.000 0.994 146 I CA -0.795 60.203 61.300 -0.503 0.000 1.191 146 I CB 0.810 38.614 38.000 -0.327 0.000 1.343 146 I HN 0.591 nan 8.210 nan 0.000 0.458 147 Y N 4.755 124.949 120.300 -0.177 0.000 2.301 147 Y HA 0.151 4.681 4.550 -0.034 0.000 0.325 147 Y C 1.518 177.352 175.900 -0.111 0.000 1.203 147 Y CA -0.268 57.743 58.100 -0.149 0.000 1.255 147 Y CB 1.007 39.409 38.460 -0.097 0.000 1.232 147 Y HN 0.581 nan 8.280 nan 0.000 0.501 148 E N 1.373 121.614 120.200 0.068 0.000 2.058 148 E HA -0.155 4.148 4.350 -0.079 0.000 0.194 148 E C -0.242 176.394 176.600 0.060 0.000 0.997 148 E CA 1.086 57.501 56.400 0.024 0.000 0.801 148 E CB 0.056 29.750 29.700 -0.009 0.000 0.746 148 E HN 0.587 nan 8.360 nan 0.000 0.450 149 N N 0.335 119.105 118.700 0.116 0.000 2.277 149 N HA 0.170 4.862 4.740 -0.079 0.000 0.286 149 N C -1.125 174.467 175.510 0.136 0.000 1.140 149 N CA -0.342 52.788 53.050 0.133 0.000 0.799 149 N CB 2.148 40.752 38.487 0.194 0.000 1.596 149 N HN -0.044 nan 8.380 nan 0.000 0.473 150 E N -0.451 119.795 120.200 0.076 0.000 2.404 150 E HA 0.275 4.577 4.350 -0.079 0.000 0.261 150 E C 0.917 177.470 176.600 -0.079 0.000 1.074 150 E CA 0.897 57.293 56.400 -0.007 0.000 0.917 150 E CB 0.408 30.101 29.700 -0.012 0.000 0.965 150 E HN 0.812 nan 8.360 nan 0.000 0.433 151 G N 1.701 110.379 108.800 -0.205 0.000 2.267 151 G HA2 -0.307 3.606 3.960 -0.079 0.000 0.257 151 G HA3 -0.307 3.606 3.960 -0.079 0.000 0.257 151 G C -0.042 174.442 174.900 -0.694 0.000 0.998 151 G CA 0.285 45.134 45.100 -0.418 0.000 0.620 151 G HN 0.409 nan 8.290 nan 0.000 0.529 152 F N -1.170 118.698 119.950 -0.137 0.000 2.598 152 F HA 0.714 5.212 4.527 -0.049 0.000 0.327 152 F C 1.380 177.054 175.800 -0.210 0.000 1.057 152 F CA -1.138 56.782 58.000 -0.134 0.000 0.957 152 F CB 1.471 40.426 39.000 -0.076 0.000 1.278 152 F HN -0.191 nan 8.300 nan 0.000 0.484 153 R N -0.331 120.210 120.500 0.068 0.000 2.334 153 R HA 0.122 4.414 4.340 -0.079 0.000 0.216 153 R C -0.451 175.920 176.300 0.118 0.000 0.905 153 R CA -0.119 55.959 56.100 -0.037 0.000 1.064 153 R CB 0.124 30.401 30.300 -0.039 0.000 1.046 153 R HN 0.581 nan 8.270 nan 0.000 0.508 154 E N 1.069 121.321 120.200 0.088 0.000 2.414 154 E HA 0.051 4.354 4.350 -0.079 0.000 0.263 154 E C -0.486 176.086 176.600 -0.048 0.000 1.000 154 E CA 0.429 56.819 56.400 -0.017 0.000 0.914 154 E CB 0.647 30.320 29.700 -0.044 0.000 0.948 154 E HN 0.097 nan 8.360 nan 0.000 0.444 155 I N 3.331 123.675 120.570 -0.378 0.000 2.359 155 I HA 0.120 4.243 4.170 -0.079 0.000 0.294 155 I C 1.338 177.130 176.117 -0.541 0.000 0.987 155 I CA -0.201 60.736 61.300 -0.603 0.000 1.225 155 I CB 1.412 38.805 38.000 -1.011 0.000 1.366 155 I HN 0.561 nan 8.210 nan 0.000 0.466 156 K N 4.603 124.775 120.400 -0.380 0.000 2.128 156 K HA 0.279 4.551 4.320 -0.079 0.000 0.202 156 K C 0.669 177.138 176.600 -0.219 0.000 1.050 156 K CA 0.739 56.894 56.287 -0.221 0.000 0.966 156 K CB 0.358 32.765 32.500 -0.155 0.000 0.759 156 K HN 0.862 nan 8.250 nan 0.000 0.454 157 G N -1.514 107.035 108.800 -0.418 0.000 2.427 157 G HA2 0.352 4.265 3.960 -0.079 0.000 0.306 157 G HA3 0.352 4.265 3.960 -0.079 0.000 0.306 157 G C -1.918 172.551 174.900 -0.719 0.000 1.280 157 G CA -0.902 43.946 45.100 -0.419 0.000 0.837 157 G HN 0.090 nan 8.290 nan 0.000 0.482 158 Y N -0.472 119.741 120.300 -0.146 0.000 2.609 158 Y HA 0.720 5.221 4.550 -0.081 0.000 0.342 158 Y C 0.033 175.738 175.900 -0.325 0.000 1.058 158 Y CA -0.842 57.064 58.100 -0.323 0.000 1.055 158 Y CB 2.572 40.777 38.460 -0.425 0.000 1.292 158 Y HN 0.459 nan 8.280 nan 0.000 0.476 159 E N 0.664 120.697 120.200 -0.278 0.000 2.317 159 E HA 0.461 4.763 4.350 -0.079 0.000 0.270 159 E C -1.975 174.452 176.600 -0.288 0.000 0.885 159 E CA -1.003 55.288 56.400 -0.182 0.000 0.760 159 E CB 2.492 32.131 29.700 -0.102 0.000 1.227 159 E HN 0.492 nan 8.360 nan 0.000 0.434 160 Y N 0.685 121.044 120.300 0.099 0.000 2.425 160 Y HA 0.289 4.795 4.550 -0.074 0.000 0.344 160 Y C -0.275 175.698 175.900 0.122 0.000 0.969 160 Y CA -0.837 57.333 58.100 0.117 0.000 1.052 160 Y CB 1.969 40.488 38.460 0.098 0.000 1.215 160 Y HN 0.257 nan 8.280 nan 0.000 0.451 161 Q N 3.429 123.396 119.800 0.279 0.000 2.333 161 Q HA 0.584 4.876 4.340 -0.079 0.000 0.268 161 Q C -1.559 174.510 176.000 0.116 0.000 1.007 161 Q CA -0.894 55.003 55.803 0.156 0.000 0.810 161 Q CB 2.126 30.940 28.738 0.127 0.000 1.264 161 Q HN 0.466 nan 8.270 nan 0.000 0.452 162 L N 2.029 123.271 121.223 0.031 0.000 2.333 162 L HA 0.464 4.757 4.340 -0.079 0.000 0.269 162 L C -1.157 175.627 176.870 -0.143 0.000 1.010 162 L CA -0.569 54.292 54.840 0.036 0.000 0.818 162 L CB 1.079 43.186 42.059 0.080 0.000 1.306 162 L HN 0.508 nan 8.230 nan 0.000 0.430 163 Y N 1.693 121.988 120.300 -0.008 0.000 2.342 163 Y HA 0.607 5.109 4.550 -0.080 0.000 0.338 163 Y C -0.186 175.664 175.900 -0.083 0.000 0.965 163 Y CA -0.504 57.541 58.100 -0.092 0.000 1.159 163 Y CB 1.930 40.327 38.460 -0.106 0.000 1.157 163 Y HN 0.263 nan 8.280 nan 0.000 0.486 164 V N 5.782 125.694 119.914 -0.003 0.000 2.531 164 V HA 0.444 4.517 4.120 -0.079 0.000 0.301 164 V C -1.571 174.512 176.094 -0.018 0.000 1.034 164 V CA -0.860 61.478 62.300 0.064 0.000 0.865 164 V CB 1.047 32.995 31.823 0.209 0.000 0.995 164 V HN 0.574 nan 8.190 nan 0.000 0.424 165 Y N 5.138 125.465 120.300 0.045 0.000 2.404 165 Y HA 0.712 5.215 4.550 -0.079 0.000 0.344 165 Y C 0.585 176.501 175.900 0.026 0.000 0.995 165 Y CA 0.312 58.417 58.100 0.009 0.000 1.201 165 Y CB 1.449 39.857 38.460 -0.086 0.000 1.151 165 Y HN 0.870 nan 8.280 nan 0.000 0.517 166 A N 1.889 124.931 122.820 0.370 0.000 2.393 166 A HA 0.592 4.865 4.320 -0.079 0.000 0.306 166 A C 0.242 178.018 177.584 0.320 0.000 1.050 166 A CA -0.634 51.586 52.037 0.304 0.000 0.724 166 A CB 0.784 19.983 19.000 0.331 0.000 1.248 166 A HN 0.757 nan 8.150 nan 0.000 0.424 167 S N 2.335 118.153 115.700 0.196 0.000 3.549 167 S HA -0.165 4.258 4.470 -0.079 0.000 0.366 167 S C 0.292 174.988 174.600 0.160 0.000 1.012 167 S CA 1.262 59.561 58.200 0.164 0.000 1.141 167 S CB -1.340 61.969 63.200 0.182 0.000 0.910 167 S HN 1.040 nan 8.310 nan 0.000 0.471 168 D N -1.552 118.929 120.400 0.136 0.000 3.059 168 D HA -0.171 4.422 4.640 -0.079 0.000 0.213 168 D C 0.184 176.590 176.300 0.176 0.000 1.144 168 D CA 1.868 55.928 54.000 0.099 0.000 0.975 168 D CB -0.581 40.235 40.800 0.028 0.000 1.125 168 D HN 0.657 nan 8.370 nan 0.000 0.412 169 K N -0.191 120.324 120.400 0.191 0.000 2.156 169 K HA 0.589 4.861 4.320 -0.079 0.000 0.250 169 K C -0.237 176.215 176.600 -0.247 0.000 0.955 169 K CA -0.952 55.309 56.287 -0.044 0.000 0.855 169 K CB 1.968 34.345 32.500 -0.205 0.000 1.101 169 K HN -0.125 nan 8.250 nan 0.000 0.434 170 L N 2.766 123.658 121.223 -0.552 0.000 2.272 170 L HA 0.457 4.750 4.340 -0.079 0.000 0.289 170 L C -1.516 174.833 176.870 -0.869 0.000 1.032 170 L CA 0.064 54.463 54.840 -0.735 0.000 0.810 170 L CB 0.164 41.816 42.059 -0.678 0.000 1.205 170 L HN 0.431 nan 8.230 nan 0.000 0.422 171 F N 3.790 123.522 119.950 -0.363 0.000 2.556 171 F HA 0.632 5.111 4.527 -0.080 0.000 0.327 171 F C 0.313 175.797 175.800 -0.528 0.000 1.059 171 F CA -0.913 56.785 58.000 -0.503 0.000 0.953 171 F CB 1.329 39.843 39.000 -0.811 0.000 1.227 171 F HN 0.187 nan 8.300 nan 0.000 0.478 172 R N 1.743 122.014 120.500 -0.382 0.000 2.265 172 R HA 0.709 5.001 4.340 -0.079 0.000 0.328 172 R C -1.010 175.038 176.300 -0.420 0.000 0.969 172 R CA -0.576 55.256 56.100 -0.447 0.000 0.832 172 R CB 1.308 31.369 30.300 -0.399 0.000 1.139 172 R HN 0.748 nan 8.270 nan 0.000 0.457 173 A N 3.341 125.970 122.820 -0.317 0.000 2.342 173 A HA 0.540 4.813 4.320 -0.079 0.000 0.323 173 A C -0.916 176.669 177.584 0.002 0.000 1.125 173 A CA -0.760 51.199 52.037 -0.130 0.000 0.785 173 A CB 1.143 20.139 19.000 -0.007 0.000 1.221 173 A HN 0.514 nan 8.150 nan 0.000 0.463 174 D N 1.350 121.797 120.400 0.078 0.000 2.362 174 D HA 0.626 5.219 4.640 -0.079 0.000 0.247 174 D C -0.799 175.612 176.300 0.184 0.000 1.050 174 D CA 0.207 54.283 54.000 0.126 0.000 0.839 174 D CB 1.884 42.750 40.800 0.109 0.000 1.283 174 D HN 0.410 nan 8.370 nan 0.000 0.477 175 I N 0.921 121.623 120.570 0.221 0.000 2.545 175 I HA 0.236 4.358 4.170 -0.079 0.000 0.292 175 I C 0.187 176.439 176.117 0.225 0.000 1.040 175 I CA -0.681 60.767 61.300 0.246 0.000 1.068 175 I CB 2.043 40.193 38.000 0.250 0.000 1.251 175 I HN 0.261 nan 8.210 nan 0.000 0.424 176 S N 3.902 119.698 115.700 0.159 0.000 2.638 176 S HA 0.706 5.128 4.470 -0.079 0.000 0.298 176 S C -0.752 173.912 174.600 0.106 0.000 1.111 176 S CA -0.611 57.660 58.200 0.119 0.000 1.027 176 S CB 2.218 65.459 63.200 0.068 0.000 1.064 176 S HN 0.712 nan 8.310 nan 0.000 0.525 177 E N 0.620 120.900 120.200 0.134 0.000 2.287 177 E HA 0.250 4.552 4.350 -0.079 0.000 0.274 177 E C -1.943 174.729 176.600 0.120 0.000 0.896 177 E CA -0.407 56.081 56.400 0.147 0.000 0.788 177 E CB 1.573 31.475 29.700 0.338 0.000 1.244 177 E HN 0.775 nan 8.360 nan 0.000 0.408 178 D N 2.526 122.962 120.400 0.060 0.000 2.345 178 D HA 0.017 4.609 4.640 -0.079 0.000 0.247 178 D C 0.464 176.801 176.300 0.061 0.000 1.108 178 D CA -0.047 53.973 54.000 0.034 0.000 0.894 178 D CB 0.713 41.523 40.800 0.016 0.000 1.203 178 D HN 0.499 nan 8.370 nan 0.000 0.430 179 Y N 2.948 123.191 120.300 -0.095 0.000 2.314 179 Y HA 0.014 4.522 4.550 -0.070 0.000 0.293 179 Y C 1.521 177.410 175.900 -0.018 0.000 1.129 179 Y CA 1.401 59.453 58.100 -0.081 0.000 1.201 179 Y CB 0.320 38.665 38.460 -0.192 0.000 0.999 179 Y HN 0.392 nan 8.280 nan 0.000 0.541 180 K N -1.379 119.022 120.400 0.002 0.000 2.284 180 K HA 0.032 4.305 4.320 -0.079 0.000 0.198 180 K C 1.681 178.247 176.600 -0.057 0.000 1.048 180 K CA 1.312 57.571 56.287 -0.046 0.000 0.987 180 K CB 0.256 32.774 32.500 0.029 0.000 0.800 180 K HN 0.363 nan 8.250 nan 0.000 0.486 181 T N -2.109 112.425 114.554 -0.033 0.000 3.023 181 T HA 0.155 4.458 4.350 -0.079 0.000 0.249 181 T C 0.780 175.461 174.700 -0.033 0.000 1.050 181 T CA -0.368 61.716 62.100 -0.027 0.000 1.088 181 T CB 0.355 69.216 68.868 -0.010 0.000 0.946 181 T HN -0.007 nan 8.240 nan 0.000 0.480 182 R N 0.584 121.065 120.500 -0.031 0.000 3.892 182 R HA -0.093 4.200 4.340 -0.079 0.000 0.441 182 R C 0.707 176.989 176.300 -0.030 0.000 1.052 182 R CA 0.664 56.751 56.100 -0.022 0.000 1.190 182 R CB -2.504 27.774 30.300 -0.035 0.000 1.808 182 R HN 0.666 nan 8.270 nan 0.000 0.538 183 G N 1.641 110.427 108.800 -0.022 0.000 2.272 183 G HA2 0.183 4.096 3.960 -0.079 0.000 0.247 183 G HA3 0.183 4.096 3.960 -0.079 0.000 0.247 183 G C 0.229 175.093 174.900 -0.059 0.000 1.272 183 G CA -0.131 44.954 45.100 -0.026 0.000 0.921 183 G HN 0.152 nan 8.290 nan 0.000 0.495 184 R N 2.112 122.529 120.500 -0.138 0.000 2.604 184 R HA 0.546 4.839 4.340 -0.079 0.000 0.287 184 R C -0.263 176.014 176.300 -0.038 0.000 0.970 184 R CA -0.770 55.155 56.100 -0.292 0.000 0.946 184 R CB 1.868 31.577 30.300 -0.984 0.000 1.127 184 R HN 0.307 nan 8.270 nan 0.000 0.473 185 K N 2.173 122.619 120.400 0.077 0.000 2.468 185 K HA 0.267 4.540 4.320 -0.079 0.000 0.252 185 K C -1.335 175.484 176.600 0.365 0.000 0.932 185 K CA -1.102 55.345 56.287 0.267 0.000 0.794 185 K CB 2.303 34.888 32.500 0.143 0.000 1.241 185 K HN 0.253 nan 8.250 nan 0.000 0.428 186 L N 4.939 126.386 121.223 0.374 0.000 2.315 186 L HA 0.199 4.492 4.340 -0.079 0.000 0.283 186 L C 0.628 177.604 176.870 0.176 0.000 1.089 186 L CA 0.403 55.405 54.840 0.270 0.000 0.833 186 L CB 0.167 42.287 42.059 0.101 0.000 1.170 186 L HN 0.714 nan 8.230 nan 0.000 0.442 187 L N 4.914 126.240 121.223 0.172 0.000 2.202 187 L HA 0.218 4.511 4.340 -0.079 0.000 0.205 187 L C 0.850 177.793 176.870 0.122 0.000 1.083 187 L CA 0.309 55.226 54.840 0.128 0.000 0.790 187 L CB -0.326 41.802 42.059 0.115 0.000 0.942 187 L HN 0.739 nan 8.230 nan 0.000 0.452 188 R N -1.250 119.338 120.500 0.146 0.000 2.712 188 R HA 0.416 4.709 4.340 -0.079 0.000 0.272 188 R C -1.970 174.464 176.300 0.224 0.000 1.032 188 R CA -0.718 55.477 56.100 0.159 0.000 0.874 188 R CB 1.506 31.873 30.300 0.111 0.000 1.256 188 R HN -0.183 nan 8.270 nan 0.000 0.468 189 F N 1.481 121.456 119.950 0.041 0.000 2.787 189 F HA 0.513 4.993 4.527 -0.079 0.000 0.340 189 F C -1.750 174.085 175.800 0.059 0.000 1.232 189 F CA -0.422 57.583 58.000 0.009 0.000 1.051 189 F CB 1.791 40.767 39.000 -0.039 0.000 1.330 189 F HN 0.571 nan 8.300 nan 0.000 0.522 190 N N 3.388 122.022 118.700 -0.109 0.000 2.229 190 N HA 0.853 5.546 4.740 -0.079 0.000 0.298 190 N C -0.538 175.003 175.510 0.051 0.000 1.114 190 N CA -0.499 52.607 53.050 0.093 0.000 0.776 190 N CB 2.400 40.931 38.487 0.074 0.000 1.501 190 N HN 0.933 nan 8.380 nan 0.000 0.474 191 G N 0.574 109.489 108.800 0.191 0.000 2.343 191 G HA2 0.201 4.114 3.960 -0.079 0.000 0.289 191 G HA3 0.201 4.114 3.960 -0.079 0.000 0.289 191 G C -3.258 171.709 174.900 0.110 0.000 1.295 191 G CA -0.694 44.416 45.100 0.016 0.000 0.869 191 G HN 0.326 nan 8.290 nan 0.000 0.522 192 P HA 0.465 nan 4.420 nan 0.000 0.269 192 P C 0.052 177.212 177.300 -0.232 0.000 1.215 192 P CA -0.265 62.565 63.100 -0.451 0.000 0.780 192 P CB 1.221 32.699 31.700 -0.370 0.000 0.898 193 V N -1.190 118.568 119.914 -0.259 0.000 3.001 193 V HA 0.759 4.832 4.120 -0.079 0.000 0.314 193 V C -2.748 173.289 176.094 -0.095 0.000 1.099 193 V CA -2.852 59.374 62.300 -0.123 0.000 0.989 193 V CB 1.303 33.077 31.823 -0.082 0.000 1.040 193 V HN 0.304 nan 8.190 nan 0.000 0.434 194 P HA 0.485 nan 4.420 nan 0.000 0.274 194 P C -2.815 174.464 177.300 -0.035 0.000 1.231 194 P CA -1.358 61.721 63.100 -0.035 0.000 0.790 194 P CB -0.254 31.434 31.700 -0.020 0.000 0.951 195 P HA 0.197 nan 4.420 nan 0.000 0.275 195 P C -2.094 175.110 177.300 -0.161 0.000 1.227 195 P CA -1.046 61.984 63.100 -0.117 0.000 0.781 195 P CB -0.700 30.966 31.700 -0.058 0.000 0.906 196 P HA 0.000 nan 4.420 nan 0.000 0.216 196 P CA 0.000 62.888 63.100 -0.354 0.000 0.800 196 P CB 0.000 31.258 31.700 -0.736 0.000 0.726