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 1x0j_1_A DATA FIRST_RESID 73 DATA SEQUENCE GRVTNQLQYL HKVVXKALWK HQFAWPFRQP VDAVKLGLPD YHKIIKQPXD DATA SEQUENCE XGTIKRRLEN NYYWAASECX QDFNTXFTNC YIYNKPTDDI VLXAQTLEKI DATA SEQUENCE FLQKVASXPQ EEQE 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 73 G HA2 0.000 nan 3.960 nan 0.000 0.244 73 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 73 G C 0.000 175.004 174.900 0.174 0.000 0.946 73 G CA 0.000 45.212 45.100 0.187 0.000 0.502 74 R N 0.654 121.189 120.500 0.058 0.000 2.634 74 R HA 0.599 4.939 4.340 -0.000 0.000 0.263 74 R C -1.359 174.907 176.300 -0.057 0.000 1.060 74 R CA -0.709 55.328 56.100 -0.106 0.000 0.898 74 R CB 2.460 32.496 30.300 -0.441 0.000 1.253 74 R HN 0.480 nan 8.270 nan 0.000 0.461 75 V N 2.333 122.205 119.914 -0.070 0.000 2.384 75 V HA 0.507 4.627 4.120 -0.000 0.000 0.287 75 V C 0.226 176.281 176.094 -0.066 0.000 1.020 75 V CA -0.612 61.672 62.300 -0.026 0.000 0.850 75 V CB 1.194 33.018 31.823 0.002 0.000 0.987 75 V HN 0.943 nan 8.190 nan 0.000 0.436 76 T N 0.320 114.847 114.554 -0.045 0.000 2.926 76 T HA 0.328 4.678 4.350 -0.000 0.000 0.289 76 T C 1.036 175.736 174.700 -0.001 0.000 1.054 76 T CA -0.190 61.877 62.100 -0.055 0.000 1.015 76 T CB 1.485 70.298 68.868 -0.092 0.000 1.167 76 T HN 0.678 nan 8.240 nan 0.000 0.526 77 N N 0.326 119.022 118.700 -0.006 0.000 2.166 77 N HA -0.212 4.528 4.740 -0.000 0.000 0.186 77 N C 1.734 177.278 175.510 0.057 0.000 1.019 77 N CA 0.694 53.756 53.050 0.020 0.000 0.856 77 N CB -0.263 38.221 38.487 -0.006 0.000 0.993 77 N HN 0.657 nan 8.380 nan 0.000 0.426 78 Q N 0.383 120.204 119.800 0.036 0.000 2.137 78 Q HA 0.076 4.416 4.340 -0.000 0.000 0.198 78 Q C 2.241 178.331 176.000 0.150 0.000 0.960 78 Q CA 0.768 56.614 55.803 0.072 0.000 0.847 78 Q CB 0.024 28.771 28.738 0.017 0.000 0.915 78 Q HN 0.434 nan 8.270 nan 0.000 0.448 79 L N 0.598 121.886 121.223 0.107 0.000 2.046 79 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 79 L C 2.658 179.644 176.870 0.194 0.000 1.077 79 L CA 1.282 56.205 54.840 0.139 0.000 0.747 79 L CB -0.395 41.731 42.059 0.112 0.000 0.896 79 L HN 0.320 nan 8.230 nan 0.000 0.432 80 Q N -0.673 119.228 119.800 0.167 0.000 2.077 80 Q HA -0.303 4.037 4.340 -0.000 0.000 0.206 80 Q C 2.244 178.354 176.000 0.184 0.000 0.989 80 Q CA 2.219 58.123 55.803 0.168 0.000 0.853 80 Q CB -0.290 28.514 28.738 0.110 0.000 0.907 80 Q HN 0.492 nan 8.270 nan 0.000 0.418 81 Y N 0.610 120.948 120.300 0.064 0.000 2.145 81 Y HA -0.239 4.311 4.550 0.000 0.000 0.286 81 Y C 1.808 177.764 175.900 0.094 0.000 1.145 81 Y CA 1.702 59.834 58.100 0.055 0.000 1.148 81 Y CB -0.219 38.255 38.460 0.024 0.000 0.981 81 Y HN 0.110 nan 8.280 nan 0.000 0.507 82 L N -0.736 120.608 121.223 0.203 0.000 2.079 82 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 82 L C 2.458 179.460 176.870 0.219 0.000 1.081 82 L CA 1.732 56.678 54.840 0.177 0.000 0.752 82 L CB -0.714 41.501 42.059 0.261 0.000 0.896 82 L HN 0.354 nan 8.230 nan 0.000 0.433 83 H N 0.421 119.547 119.070 0.093 0.000 2.317 83 H HA -0.057 4.500 4.556 0.000 0.000 0.304 83 H C 2.009 177.346 175.328 0.015 0.000 1.067 83 H CA 1.473 57.569 56.048 0.079 0.000 1.352 83 H CB 0.308 30.115 29.762 0.075 0.000 1.398 83 H HN -0.055 nan 8.280 nan 0.000 0.510 84 K N -0.639 119.749 120.400 -0.020 0.000 2.314 84 K HA 0.126 4.446 4.320 -0.000 0.000 0.198 84 K C 1.943 178.472 176.600 -0.119 0.000 1.045 84 K CA 0.546 56.746 56.287 -0.145 0.000 0.988 84 K CB 0.437 32.855 32.500 -0.136 0.000 0.783 84 K HN 0.163 nan 8.250 nan 0.000 0.484 85 V N -0.800 118.996 119.914 -0.197 0.000 2.854 85 V HA 0.129 4.249 4.120 -0.000 0.000 0.236 85 V C 0.949 176.904 176.094 -0.232 0.000 1.157 85 V CA 0.069 62.196 62.300 -0.288 0.000 1.187 85 V CB 0.415 31.879 31.823 -0.597 0.000 0.949 85 V HN -0.180 nan 8.190 nan 0.000 0.488 89 A N 1.835 124.743 122.820 0.148 0.000 1.873 89 A HA 0.007 4.327 4.320 -0.000 0.000 0.215 89 A C 1.912 179.638 177.584 0.236 0.000 1.186 89 A CA 1.326 53.454 52.037 0.152 0.000 0.616 89 A CB -0.602 18.455 19.000 0.095 0.000 0.823 89 A HN 0.256 nan 8.150 nan 0.000 0.442 90 L N -1.785 119.596 121.223 0.263 0.000 2.046 90 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 90 L C 2.664 179.742 176.870 0.347 0.000 1.077 90 L CA 1.440 56.458 54.840 0.295 0.000 0.747 90 L CB -0.585 41.662 42.059 0.315 0.000 0.896 90 L HN 0.748 nan 8.230 nan 0.000 0.432 91 W N 2.008 123.425 121.300 0.195 0.000 2.335 91 W HA -0.223 4.436 4.660 -0.002 0.000 0.311 91 W C 2.075 178.704 176.519 0.183 0.000 1.213 91 W CA 1.633 59.086 57.345 0.181 0.000 1.274 91 W CB -0.026 29.522 29.460 0.148 0.000 1.148 91 W HN 0.133 nan 8.180 nan 0.000 0.498 92 K N -0.769 119.873 120.400 0.403 0.000 2.486 92 K HA -0.099 4.221 4.320 -0.000 0.000 0.194 92 K C 0.934 177.639 176.600 0.176 0.000 1.033 92 K CA 0.025 56.474 56.287 0.269 0.000 1.004 92 K CB -0.395 32.231 32.500 0.210 0.000 0.798 92 K HN -0.046 nan 8.250 nan 0.000 0.495 93 H N 2.409 121.550 119.070 0.118 0.000 2.897 93 H HA -0.064 4.493 4.556 0.001 0.000 0.347 93 H C 0.987 176.356 175.328 0.068 0.000 1.068 93 H CA 0.854 56.940 56.048 0.062 0.000 1.426 93 H CB 1.000 30.805 29.762 0.071 0.000 1.410 93 H HN 0.258 nan 8.280 nan 0.000 0.597 94 Q N 3.074 122.767 119.800 -0.177 0.000 2.364 94 Q HA -0.075 4.265 4.340 -0.000 0.000 0.207 94 Q C 0.347 176.599 176.000 0.421 0.000 0.970 94 Q CA 1.124 56.956 55.803 0.048 0.000 0.888 94 Q CB 0.073 28.708 28.738 -0.173 0.000 0.951 94 Q HN 0.371 nan 8.270 nan 0.000 0.469 95 F N 0.291 120.579 119.950 0.562 0.000 2.660 95 F HA 0.461 4.988 4.527 0.001 0.000 0.302 95 F C 1.700 177.617 175.800 0.195 0.000 1.103 95 F CA -0.726 57.474 58.000 0.334 0.000 1.340 95 F CB -0.050 39.102 39.000 0.253 0.000 1.048 95 F HN 0.178 nan 8.300 nan 0.000 0.551 96 A N 0.606 123.662 122.820 0.393 0.000 2.072 96 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 96 A C 1.998 179.628 177.584 0.078 0.000 1.156 96 A CA 0.451 52.640 52.037 0.254 0.000 0.701 96 A CB -1.018 18.067 19.000 0.141 0.000 0.816 96 A HN 0.593 nan 8.150 nan 0.000 0.458 97 W N 0.686 122.013 121.300 0.044 0.000 2.350 97 W HA -0.087 4.574 4.660 0.001 0.000 0.289 97 W C -1.615 174.793 176.519 -0.185 0.000 1.215 97 W CA 1.458 58.749 57.345 -0.090 0.000 1.236 97 W CB -2.283 27.144 29.460 -0.055 0.000 1.130 97 W HN 0.277 nan 8.180 nan 0.000 0.541 98 P HA -0.095 nan 4.420 nan 0.000 0.226 98 P C 0.961 177.743 177.300 -0.863 0.000 1.153 98 P CA 1.462 63.903 63.100 -1.099 0.000 0.777 98 P CB -0.584 30.108 31.700 -1.681 0.000 0.794 99 F N -1.680 118.088 119.950 -0.304 0.000 2.678 99 F HA 0.268 4.795 4.527 -0.001 0.000 0.305 99 F C 2.028 177.661 175.800 -0.278 0.000 1.090 99 F CA -0.180 57.666 58.000 -0.257 0.000 1.272 99 F CB -0.089 38.778 39.000 -0.221 0.000 1.060 99 F HN -0.281 nan 8.300 nan 0.000 0.576 100 R N 0.568 120.937 120.500 -0.217 0.000 2.236 100 R HA 0.010 4.350 4.340 -0.000 0.000 0.208 100 R C 0.470 176.680 176.300 -0.150 0.000 1.036 100 R CA 0.602 56.437 56.100 -0.441 0.000 1.001 100 R CB -0.025 29.875 30.300 -0.665 0.000 0.896 100 R HN 0.278 nan 8.270 nan 0.000 0.464 101 Q N -0.053 119.693 119.800 -0.090 0.000 2.495 101 Q HA 0.448 4.788 4.340 -0.000 0.000 0.287 101 Q C -3.016 172.945 176.000 -0.064 0.000 1.078 101 Q CA -3.041 52.742 55.803 -0.033 0.000 0.793 101 Q CB 0.671 29.399 28.738 -0.017 0.000 1.459 101 Q HN -0.269 nan 8.270 nan 0.000 0.422 102 P HA 0.009 nan 4.420 nan 0.000 0.266 102 P C -0.285 176.941 177.300 -0.123 0.000 1.193 102 P CA -0.183 62.878 63.100 -0.065 0.000 0.770 102 P CB 0.349 32.033 31.700 -0.027 0.000 0.836 103 V N 3.364 123.157 119.914 -0.201 0.000 2.540 103 V HA -0.043 4.077 4.120 -0.000 0.000 0.297 103 V C 0.808 176.742 176.094 -0.267 0.000 1.024 103 V CA 0.828 62.908 62.300 -0.367 0.000 1.105 103 V CB -0.075 31.285 31.823 -0.771 0.000 0.938 103 V HN 0.556 nan 8.190 nan 0.000 0.482 104 D N 4.489 124.759 120.400 -0.217 0.000 2.485 104 D HA 0.444 5.084 4.640 -0.000 0.000 0.229 104 D C 0.753 176.977 176.300 -0.126 0.000 1.101 104 D CA -0.025 53.909 54.000 -0.111 0.000 0.906 104 D CB 1.661 42.417 40.800 -0.074 0.000 1.019 104 D HN 0.544 nan 8.370 nan 0.000 0.516 105 A N 3.256 126.023 122.820 -0.088 0.000 1.969 105 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 105 A C 2.118 179.691 177.584 -0.019 0.000 1.169 105 A CA 0.939 52.926 52.037 -0.084 0.000 0.635 105 A CB -0.165 18.878 19.000 0.072 0.000 0.810 105 A HN 0.467 nan 8.150 nan 0.000 0.445 106 V N 0.468 120.382 119.914 0.001 0.000 2.223 106 V HA -0.285 3.835 4.120 -0.000 0.000 0.244 106 V C 2.505 178.592 176.094 -0.011 0.000 1.045 106 V CA 2.208 64.508 62.300 0.001 0.000 1.000 106 V CB -0.733 31.089 31.823 -0.001 0.000 0.635 106 V HN 0.474 nan 8.190 nan 0.000 0.445 107 K N -0.254 120.133 120.400 -0.021 0.000 2.032 107 K HA -0.217 4.103 4.320 -0.000 0.000 0.218 107 K C 1.960 178.546 176.600 -0.023 0.000 1.054 107 K CA 1.581 57.855 56.287 -0.022 0.000 0.941 107 K CB -0.544 31.938 32.500 -0.030 0.000 0.720 107 K HN 0.256 nan 8.250 nan 0.000 0.449 108 L N -0.321 120.877 121.223 -0.043 0.000 2.478 108 L HA 0.008 4.348 4.340 -0.000 0.000 0.223 108 L C 0.926 177.787 176.870 -0.015 0.000 1.140 108 L CA 1.204 56.019 54.840 -0.041 0.000 0.842 108 L CB -1.146 40.857 42.059 -0.093 0.000 0.953 108 L HN 0.528 nan 8.230 nan 0.000 0.452 109 G N 1.120 109.916 108.800 -0.006 0.000 2.326 109 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.286 109 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.286 109 G C -0.300 174.625 174.900 0.042 0.000 1.096 109 G CA -0.194 44.917 45.100 0.018 0.000 1.003 109 G HN 0.143 nan 8.290 nan 0.000 0.503 110 L N 1.064 122.312 121.223 0.041 0.000 2.529 110 L HA 0.387 4.727 4.340 -0.000 0.000 0.246 110 L C -0.946 175.989 176.870 0.108 0.000 1.394 110 L CA -1.875 53.019 54.840 0.090 0.000 0.906 110 L CB 1.484 43.544 42.059 0.000 0.000 1.170 110 L HN 0.071 nan 8.230 nan 0.000 0.501 111 P HA -0.057 nan 4.420 nan 0.000 0.233 111 P C 0.453 177.828 177.300 0.126 0.000 1.167 111 P CA 0.784 63.947 63.100 0.105 0.000 0.770 111 P CB 0.346 32.091 31.700 0.076 0.000 0.837 112 D N -2.148 118.346 120.400 0.157 0.000 2.349 112 D HA -0.115 4.525 4.640 -0.000 0.000 0.214 112 D C 1.725 178.113 176.300 0.148 0.000 1.063 112 D CA -0.376 53.720 54.000 0.159 0.000 0.847 112 D CB -1.052 39.856 40.800 0.180 0.000 0.933 112 D HN 0.095 nan 8.370 nan 0.000 0.513 113 Y N 1.913 122.172 120.300 -0.068 0.000 2.097 113 Y HA -0.252 4.298 4.550 0.000 0.000 0.282 113 Y C 1.962 177.662 175.900 -0.332 0.000 1.152 113 Y CA 1.950 59.785 58.100 -0.442 0.000 1.136 113 Y CB -0.336 37.707 38.460 -0.694 0.000 0.975 113 Y HN 0.102 nan 8.280 nan 0.000 0.498 114 H N 0.188 119.237 119.070 -0.034 0.000 2.556 114 H HA 0.009 4.565 4.556 -0.000 0.000 0.268 114 H C 1.505 176.788 175.328 -0.076 0.000 0.996 114 H CA 0.921 56.925 56.048 -0.073 0.000 1.157 114 H CB 0.275 30.050 29.762 0.022 0.000 1.355 114 H HN 0.451 nan 8.280 nan 0.000 0.597 115 K N 0.308 120.726 120.400 0.030 0.000 2.314 115 K HA 0.086 4.406 4.320 -0.000 0.000 0.198 115 K C 1.851 178.440 176.600 -0.019 0.000 1.045 115 K CA 0.327 56.626 56.287 0.021 0.000 0.988 115 K CB 0.720 33.245 32.500 0.042 0.000 0.783 115 K HN 0.290 nan 8.250 nan 0.000 0.484 116 I N 0.565 121.092 120.570 -0.071 0.000 2.810 116 I HA -0.008 4.162 4.170 -0.000 0.000 0.262 116 I C 0.434 176.459 176.117 -0.153 0.000 1.131 116 I CA 0.222 61.483 61.300 -0.066 0.000 1.453 116 I CB 0.401 38.430 38.000 0.049 0.000 1.161 116 I HN -0.093 nan 8.210 nan 0.000 0.444 117 I N 2.165 122.522 120.570 -0.354 0.000 2.307 117 I HA 0.155 4.325 4.170 -0.000 0.000 0.289 117 I C 0.730 176.716 176.117 -0.220 0.000 1.021 117 I CA -0.000 61.071 61.300 -0.381 0.000 1.224 117 I CB 1.255 38.764 38.000 -0.817 0.000 1.376 117 I HN 0.081 nan 8.210 nan 0.000 0.470 118 K N 3.807 124.146 120.400 -0.101 0.000 2.352 118 K HA 0.123 4.443 4.320 -0.000 0.000 0.194 118 K C 0.583 177.180 176.600 -0.005 0.000 1.038 118 K CA 0.438 56.706 56.287 -0.030 0.000 1.023 118 K CB 0.451 32.941 32.500 -0.017 0.000 0.840 118 K HN 0.522 nan 8.250 nan 0.000 0.519 119 Q N 1.474 121.262 119.800 -0.020 0.000 2.798 119 Q HA 0.230 4.570 4.340 -0.000 0.000 0.250 119 Q C -2.544 173.454 176.000 -0.003 0.000 1.006 119 Q CA -1.873 53.929 55.803 -0.001 0.000 0.759 119 Q CB 1.210 29.948 28.738 0.000 0.000 1.201 119 Q HN -0.098 nan 8.270 nan 0.000 0.486 125 T N 1.994 116.540 114.554 -0.014 0.000 2.708 125 T HA 0.029 4.379 4.350 -0.000 0.000 0.266 125 T C 2.372 176.989 174.700 -0.138 0.000 1.037 125 T CA 1.436 63.479 62.100 -0.096 0.000 1.146 125 T CB -0.168 68.629 68.868 -0.117 0.000 0.865 125 T HN 0.253 nan 8.240 nan 0.000 0.435 126 I N 0.741 121.229 120.570 -0.137 0.000 2.179 126 I HA -0.182 3.988 4.170 -0.000 0.000 0.242 126 I C 2.629 178.697 176.117 -0.081 0.000 1.088 126 I CA 1.331 62.550 61.300 -0.135 0.000 1.357 126 I CB -0.325 37.438 38.000 -0.395 0.000 1.051 126 I HN 0.188 nan 8.210 nan 0.000 0.409 127 K N 1.149 121.505 120.400 -0.073 0.000 2.063 127 K HA -0.254 4.066 4.320 -0.000 0.000 0.208 127 K C 2.371 178.861 176.600 -0.183 0.000 1.048 127 K CA 1.605 57.811 56.287 -0.135 0.000 0.928 127 K CB -0.123 32.304 32.500 -0.122 0.000 0.713 127 K HN 0.105 nan 8.250 nan 0.000 0.442 128 R N 0.531 120.954 120.500 -0.127 0.000 2.081 128 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 128 R C 2.218 178.422 176.300 -0.160 0.000 1.131 128 R CA 1.534 57.557 56.100 -0.128 0.000 0.960 128 R CB -0.050 30.188 30.300 -0.104 0.000 0.856 128 R HN 0.165 nan 8.270 nan 0.000 0.436 129 R N 0.198 120.564 120.500 -0.222 0.000 2.091 129 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 129 R C 2.390 178.606 176.300 -0.140 0.000 1.136 129 R CA 1.713 57.623 56.100 -0.318 0.000 0.959 129 R CB -0.435 29.435 30.300 -0.716 0.000 0.856 129 R HN 0.259 nan 8.270 nan 0.000 0.437 130 L N 0.609 121.805 121.223 -0.046 0.000 2.083 130 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 130 L C 1.997 178.800 176.870 -0.112 0.000 1.083 130 L CA 1.409 56.230 54.840 -0.031 0.000 0.752 130 L CB -0.284 41.603 42.059 -0.288 0.000 0.899 130 L HN 0.235 nan 8.230 nan 0.000 0.433 131 E N -0.333 119.772 120.200 -0.158 0.000 2.274 131 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 131 E C 0.895 177.499 176.600 0.006 0.000 0.996 131 E CA 0.463 56.846 56.400 -0.029 0.000 0.840 131 E CB 0.061 29.749 29.700 -0.019 0.000 0.772 131 E HN 0.427 nan 8.360 nan 0.000 0.491 132 N N 0.891 119.585 118.700 -0.010 0.000 2.214 132 N HA 0.037 4.777 4.740 -0.000 0.000 0.214 132 N C -0.582 174.954 175.510 0.043 0.000 1.132 132 N CA 0.035 53.092 53.050 0.012 0.000 0.856 132 N CB 0.534 39.016 38.487 -0.008 0.000 1.020 132 N HN 0.023 nan 8.380 nan 0.000 0.509 133 N N 0.362 119.097 118.700 0.058 0.000 2.721 133 N HA -0.268 4.472 4.740 -0.000 0.000 0.249 133 N C 0.463 176.028 175.510 0.091 0.000 1.072 133 N CA 0.380 53.478 53.050 0.081 0.000 0.710 133 N CB -1.704 36.821 38.487 0.063 0.000 0.993 133 N HN 0.500 nan 8.380 nan 0.000 0.547 134 Y N 0.161 120.395 120.300 -0.109 0.000 2.242 134 Y HA -0.070 4.480 4.550 0.000 0.000 0.291 134 Y C 0.483 176.312 175.900 -0.118 0.000 1.137 134 Y CA 1.252 59.237 58.100 -0.192 0.000 1.181 134 Y CB 0.107 38.317 38.460 -0.417 0.000 0.989 134 Y HN 0.180 nan 8.280 nan 0.000 0.527 135 Y N -0.249 120.141 120.300 0.150 0.000 2.309 135 Y HA -0.025 4.524 4.550 -0.000 0.000 0.327 135 Y C 1.162 177.118 175.900 0.093 0.000 1.172 135 Y CA -0.579 57.571 58.100 0.083 0.000 1.280 135 Y CB 0.248 38.805 38.460 0.162 0.000 1.234 135 Y HN 0.295 nan 8.280 nan 0.000 0.512 136 W N 2.083 123.448 121.300 0.109 0.000 2.630 136 W HA 0.461 5.121 4.660 0.000 0.000 0.271 136 W C -0.686 175.875 176.519 0.071 0.000 1.244 136 W CA 1.068 58.445 57.345 0.052 0.000 1.353 136 W CB 0.390 29.850 29.460 0.000 0.000 1.080 136 W HN 0.519 nan 8.180 nan 0.000 0.594 137 A N -0.538 122.405 122.820 0.206 0.000 2.515 137 A HA 0.598 4.918 4.320 -0.000 0.000 0.296 137 A C 0.529 178.149 177.584 0.060 0.000 1.094 137 A CA 0.122 52.213 52.037 0.090 0.000 0.718 137 A CB 0.893 20.010 19.000 0.196 0.000 1.307 137 A HN 0.145 nan 8.150 nan 0.000 0.408 138 A N 0.574 123.410 122.820 0.027 0.000 1.933 138 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 138 A C 2.313 179.910 177.584 0.021 0.000 1.175 138 A CA 2.590 54.637 52.037 0.016 0.000 0.628 138 A CB -1.104 17.920 19.000 0.040 0.000 0.814 138 A HN 1.906 nan 8.150 nan 0.000 0.444 139 S N 0.359 116.092 115.700 0.055 0.000 2.400 139 S HA -0.249 4.221 4.470 -0.000 0.000 0.232 139 S C 1.565 176.208 174.600 0.072 0.000 1.025 139 S CA 1.572 59.818 58.200 0.078 0.000 0.993 139 S CB -0.578 62.673 63.200 0.086 0.000 0.808 139 S HN 0.713 nan 8.310 nan 0.000 0.478 140 E N 0.354 120.588 120.200 0.056 0.000 2.150 140 E HA -0.004 4.346 4.350 -0.000 0.000 0.193 140 E C 1.520 178.060 176.600 -0.099 0.000 0.985 140 E CA 0.657 57.108 56.400 0.085 0.000 0.814 140 E CB -0.279 29.567 29.700 0.244 0.000 0.752 140 E HN 0.619 nan 8.360 nan 0.000 0.466 144 D N 0.001 120.433 120.400 0.054 0.000 2.117 144 D HA -0.055 4.585 4.640 -0.000 0.000 0.197 144 D C 1.372 177.563 176.300 -0.182 0.000 0.987 144 D CA 1.070 55.047 54.000 -0.038 0.000 0.829 144 D CB -0.104 40.691 40.800 -0.008 0.000 0.961 144 D HN 0.192 nan 8.370 nan 0.000 0.460 145 F N 0.922 120.698 119.950 -0.291 0.000 2.134 145 F HA -0.144 4.382 4.527 -0.001 0.000 0.299 145 F C 2.250 177.703 175.800 -0.578 0.000 1.097 145 F CA 1.087 58.713 58.000 -0.623 0.000 1.264 145 F CB -0.552 37.876 39.000 -0.953 0.000 1.001 145 F HN -0.072 nan 8.300 nan 0.000 0.479 146 N N -0.535 118.145 118.700 -0.034 0.000 2.069 146 N HA -0.138 4.602 4.740 -0.000 0.000 0.191 146 N C 0.815 176.336 175.510 0.018 0.000 1.031 146 N CA 1.416 54.523 53.050 0.096 0.000 0.852 146 N CB -0.359 38.224 38.487 0.160 0.000 1.018 146 N HN 0.050 nan 8.380 nan 0.000 0.423 150 T N 1.401 115.910 114.554 -0.075 0.000 2.788 150 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 150 T C 1.619 176.314 174.700 -0.009 0.000 1.044 150 T CA 1.909 64.024 62.100 0.025 0.000 1.139 150 T CB -0.322 68.618 68.868 0.119 0.000 0.867 150 T HN 0.106 nan 8.240 nan 0.000 0.454 151 N N 0.815 119.497 118.700 -0.030 0.000 2.091 151 N HA -0.129 4.611 4.740 -0.000 0.000 0.193 151 N C 2.138 177.688 175.510 0.065 0.000 1.021 151 N CA 1.111 54.166 53.050 0.008 0.000 0.862 151 N CB -1.051 37.443 38.487 0.011 0.000 1.018 151 N HN 0.434 nan 8.380 nan 0.000 0.429 152 C N 0.402 119.696 119.300 -0.010 0.000 2.453 152 C HA -0.103 4.357 4.460 -0.000 0.000 0.277 152 C C 2.404 177.446 174.990 0.086 0.000 1.262 152 C CA 0.413 59.458 59.018 0.045 0.000 1.718 152 C CB -1.366 26.380 27.740 0.010 0.000 2.031 152 C HN 0.402 nan 8.230 nan 0.000 0.480 153 Y N 1.142 121.522 120.300 0.133 0.000 2.242 153 Y HA 0.047 4.597 4.550 -0.000 0.000 0.291 153 Y C 2.287 178.223 175.900 0.059 0.000 1.137 153 Y CA 1.214 59.362 58.100 0.080 0.000 1.181 153 Y CB -0.897 37.600 38.460 0.061 0.000 0.989 153 Y HN 0.313 nan 8.280 nan 0.000 0.527 154 I N -1.804 118.887 120.570 0.202 0.000 2.233 154 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 154 I C 2.235 178.405 176.117 0.088 0.000 1.093 154 I CA 1.319 62.691 61.300 0.120 0.000 1.380 154 I CB -0.433 37.619 38.000 0.087 0.000 1.067 154 I HN 0.104 nan 8.210 nan 0.000 0.413 155 Y N 1.779 122.091 120.300 0.020 0.000 2.220 155 Y HA 0.008 4.558 4.550 -0.000 0.000 0.291 155 Y C 1.356 177.285 175.900 0.050 0.000 1.129 155 Y CA 0.891 58.997 58.100 0.011 0.000 1.161 155 Y CB -0.096 38.383 38.460 0.032 0.000 0.997 155 Y HN 0.103 nan 8.280 nan 0.000 0.522 156 N N 1.567 120.266 118.700 -0.003 0.000 2.483 156 N HA 0.084 4.824 4.740 -0.000 0.000 0.269 156 N C -0.716 174.745 175.510 -0.081 0.000 1.209 156 N CA -0.256 52.758 53.050 -0.060 0.000 0.969 156 N CB 0.720 39.268 38.487 0.103 0.000 1.173 156 N HN 0.200 nan 8.380 nan 0.000 0.475 157 K N 1.290 121.639 120.400 -0.086 0.000 2.295 157 K HA 0.093 4.413 4.320 -0.000 0.000 0.270 157 K C -1.458 175.135 176.600 -0.012 0.000 1.011 157 K CA -1.223 55.030 56.287 -0.056 0.000 0.953 157 K CB 0.433 32.901 32.500 -0.054 0.000 0.956 157 K HN 0.280 nan 8.250 nan 0.000 0.477 158 P HA -0.189 nan 4.420 nan 0.000 0.217 158 P C 0.807 178.107 177.300 0.000 0.000 1.148 158 P CA 1.346 64.446 63.100 0.000 0.000 0.828 158 P CB 0.091 31.783 31.700 -0.013 0.000 0.783 159 T N -5.549 109.002 114.554 -0.006 0.000 3.129 159 T HA 0.070 4.420 4.350 -0.000 0.000 0.251 159 T C 0.481 175.179 174.700 -0.003 0.000 1.117 159 T CA -0.185 61.911 62.100 -0.006 0.000 1.034 159 T CB -0.592 68.271 68.868 -0.008 0.000 0.968 159 T HN -0.068 nan 8.240 nan 0.000 0.526 160 D N 2.691 123.092 120.400 0.002 0.000 2.389 160 D HA 0.143 4.783 4.640 -0.000 0.000 0.247 160 D C 0.650 176.947 176.300 -0.005 0.000 1.128 160 D CA -0.352 53.649 54.000 0.002 0.000 0.884 160 D CB 1.054 41.861 40.800 0.012 0.000 1.194 160 D HN 0.059 nan 8.370 nan 0.000 0.441 161 D N 1.548 121.934 120.400 -0.023 0.000 2.190 161 D HA -0.170 4.470 4.640 -0.000 0.000 0.200 161 D C 1.929 178.180 176.300 -0.081 0.000 0.992 161 D CA 0.547 54.512 54.000 -0.058 0.000 0.854 161 D CB -0.042 40.722 40.800 -0.059 0.000 0.936 161 D HN 0.464 nan 8.370 nan 0.000 0.462 162 I N 0.146 120.680 120.570 -0.060 0.000 2.454 162 I HA -0.244 3.926 4.170 -0.000 0.000 0.254 162 I C 1.934 178.096 176.117 0.074 0.000 1.156 162 I CA 0.734 62.004 61.300 -0.050 0.000 1.433 162 I CB 0.245 38.187 38.000 -0.097 0.000 1.082 162 I HN -0.158 nan 8.210 nan 0.000 0.432 163 V N 0.782 120.749 119.914 0.089 0.000 2.358 163 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 163 V C 1.503 177.682 176.094 0.142 0.000 1.047 163 V CA 0.833 63.245 62.300 0.186 0.000 1.035 163 V CB -0.677 31.246 31.823 0.167 0.000 0.658 163 V HN 0.176 nan 8.190 nan 0.000 0.452 167 Q N 0.280 120.127 119.800 0.080 0.000 2.124 167 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 167 Q C 1.818 177.772 176.000 -0.076 0.000 0.977 167 Q CA 2.095 57.900 55.803 0.003 0.000 0.850 167 Q CB -0.261 28.477 28.738 -0.001 0.000 0.901 167 Q HN 0.678 nan 8.270 nan 0.000 0.429 168 T N 1.225 115.771 114.554 -0.015 0.000 2.777 168 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 168 T C 1.834 176.471 174.700 -0.106 0.000 1.040 168 T CA 0.844 62.958 62.100 0.024 0.000 1.141 168 T CB -0.111 68.895 68.868 0.230 0.000 0.868 168 T HN 0.157 nan 8.240 nan 0.000 0.444 169 L N 0.613 121.726 121.223 -0.183 0.000 2.093 169 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 169 L C 2.702 179.403 176.870 -0.282 0.000 1.085 169 L CA 1.234 55.938 54.840 -0.226 0.000 0.755 169 L CB -0.425 41.552 42.059 -0.136 0.000 0.904 169 L HN 0.295 nan 8.230 nan 0.000 0.435 170 E N 0.680 120.501 120.200 -0.631 0.000 2.106 170 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 170 E C 2.078 178.563 176.600 -0.191 0.000 0.984 170 E CA 0.967 56.926 56.400 -0.736 0.000 0.806 170 E CB 0.189 29.285 29.700 -1.006 0.000 0.750 170 E HN 0.398 nan 8.360 nan 0.000 0.458 171 K N 0.279 120.593 120.400 -0.143 0.000 2.057 171 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 171 K C 2.185 178.761 176.600 -0.040 0.000 1.049 171 K CA 1.472 57.720 56.287 -0.065 0.000 0.931 171 K CB -0.170 32.303 32.500 -0.045 0.000 0.714 171 K HN 0.227 nan 8.250 nan 0.000 0.440 172 I N 0.540 121.094 120.570 -0.026 0.000 2.179 172 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 172 I C 2.317 178.436 176.117 0.004 0.000 1.088 172 I CA 1.113 62.415 61.300 0.003 0.000 1.357 172 I CB -0.287 37.730 38.000 0.029 0.000 1.051 172 I HN 0.067 nan 8.210 nan 0.000 0.409 173 F N 1.764 121.647 119.950 -0.112 0.000 2.095 173 F HA -0.242 4.285 4.527 -0.001 0.000 0.298 173 F C 2.144 177.881 175.800 -0.104 0.000 1.104 173 F CA 1.778 59.691 58.000 -0.144 0.000 1.232 173 F CB -0.396 38.522 39.000 -0.137 0.000 0.987 173 F HN -0.106 nan 8.300 nan 0.000 0.475 174 L N -0.253 120.799 121.223 -0.286 0.000 2.156 174 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 174 L C 2.542 179.272 176.870 -0.234 0.000 1.095 174 L CA 1.228 55.865 54.840 -0.337 0.000 0.770 174 L CB -0.812 41.168 42.059 -0.132 0.000 0.914 174 L HN 0.227 nan 8.230 nan 0.000 0.439 175 Q N -0.161 119.556 119.800 -0.140 0.000 2.050 175 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 175 Q C 2.208 178.162 176.000 -0.077 0.000 0.980 175 Q CA 1.267 57.020 55.803 -0.083 0.000 0.840 175 Q CB 0.093 28.806 28.738 -0.040 0.000 0.898 175 Q HN 0.286 nan 8.270 nan 0.000 0.424 176 K N -0.008 120.339 120.400 -0.089 0.000 2.155 176 K HA -0.053 4.267 4.320 -0.000 0.000 0.203 176 K C 2.060 178.675 176.600 0.026 0.000 1.052 176 K CA 0.707 56.992 56.287 -0.002 0.000 0.948 176 K CB -0.311 32.170 32.500 -0.031 0.000 0.728 176 K HN 0.099 nan 8.250 nan 0.000 0.448 177 V N 1.796 121.587 119.914 -0.206 0.000 2.490 177 V HA -0.196 3.924 4.120 -0.000 0.000 0.250 177 V C 2.328 178.333 176.094 -0.149 0.000 1.061 177 V CA 1.809 63.980 62.300 -0.216 0.000 1.064 177 V CB -0.740 30.799 31.823 -0.473 0.000 0.670 177 V HN 0.260 nan 8.190 nan 0.000 0.461 178 A N -0.804 121.936 122.820 -0.134 0.000 2.178 178 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 178 A C 1.534 179.062 177.584 -0.093 0.000 1.157 178 A CA 1.154 53.130 52.037 -0.101 0.000 0.689 178 A CB -0.195 18.756 19.000 -0.082 0.000 0.787 178 A HN 0.536 nan 8.150 nan 0.000 0.465 182 Q N 1.361 121.088 119.800 -0.122 0.000 2.715 182 Q HA 0.188 4.528 4.340 -0.000 0.000 0.399 182 Q C -0.278 175.685 176.000 -0.062 0.000 1.017 182 Q CA 0.065 55.816 55.803 -0.087 0.000 1.077 182 Q CB 1.086 29.779 28.738 -0.076 0.000 1.350 182 Q HN 0.388 nan 8.270 nan 0.000 0.421 183 E N 0.100 120.264 120.200 -0.060 0.000 2.989 183 E HA 0.037 4.387 4.350 -0.000 0.000 0.207 183 E C -0.132 176.443 176.600 -0.041 0.000 0.989 183 E CA -0.523 55.851 56.400 -0.043 0.000 1.186 183 E CB 0.362 30.038 29.700 -0.039 0.000 1.141 183 E HN 0.189 nan 8.360 nan 0.000 0.454 184 E N 3.210 123.385 120.200 -0.042 0.000 3.024 184 E HA -0.173 4.177 4.350 -0.000 0.000 0.224 184 E C -0.295 176.274 176.600 -0.052 0.000 1.135 184 E CA 0.664 57.038 56.400 -0.044 0.000 0.934 184 E CB -0.365 29.315 29.700 -0.033 0.000 0.977 184 E HN 0.304 nan 8.360 nan 0.000 0.537 185 Q N 2.781 122.545 119.800 -0.060 0.000 2.456 185 Q HA 0.682 5.022 4.340 -0.000 0.000 0.284 185 Q C -0.745 175.208 176.000 -0.078 0.000 1.061 185 Q CA -1.029 54.736 55.803 -0.064 0.000 0.799 185 Q CB 1.808 30.521 28.738 -0.041 0.000 1.445 185 Q HN 0.402 nan 8.270 nan 0.000 0.411 186 E N 0.000 120.148 120.200 -0.087 0.000 2.725 186 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 186 E CA 0.000 56.346 56.400 -0.090 0.000 0.976 186 E CB 0.000 29.657 29.700 -0.072 0.000 0.812 186 E HN 0.000 nan 8.360 nan 0.000 0.440