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 2pys_1_A DATA FIRST_RESID 2 DATA SEQUENCE GNFSQAcYNS AIQGSVLTST cIRTNGGYNT SSIDLNSVIE NVDGSLKWQG DATA SEQUENCE SNFIETcRNT QLAGSSELAA EcKTRAQQFV STKINLDDHI AAIDGTLKYE DATA SEQUENCE L 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 2 G C 0.000 174.905 174.900 0.009 0.000 0.946 2 G CA 0.000 45.054 45.100 -0.076 0.000 0.502 3 N N -0.004 118.713 118.700 0.029 0.000 2.747 3 N HA -0.254 4.485 4.740 -0.002 0.000 0.249 3 N C 1.162 176.655 175.510 -0.027 0.000 1.107 3 N CA 0.800 53.838 53.050 -0.020 0.000 0.707 3 N CB -1.098 37.362 38.487 -0.045 0.000 1.054 3 N HN 0.714 nan 8.380 nan 0.000 0.555 4 F N 0.030 119.986 119.950 0.010 0.000 2.202 4 F HA -0.190 4.339 4.527 0.004 0.000 0.301 4 F C 2.296 178.116 175.800 0.033 0.000 1.082 4 F CA 1.188 59.203 58.000 0.024 0.000 1.313 4 F CB -0.748 38.273 39.000 0.035 0.000 1.024 4 F HN 0.180 nan 8.300 nan 0.000 0.495 5 S N 0.001 114.971 115.700 -1.216 0.000 2.419 5 S HA -0.232 4.237 4.470 -0.002 0.000 0.233 5 S C 1.719 176.123 174.600 -0.327 0.000 1.016 5 S CA 1.232 58.874 58.200 -0.929 0.000 0.974 5 S CB -0.831 61.894 63.200 -0.791 0.000 0.786 5 S HN 0.744 nan 8.310 nan 0.000 0.492 6 Q N 0.656 120.332 119.800 -0.207 0.000 2.245 6 Q HA 0.243 4.581 4.340 -0.002 0.000 0.201 6 Q C 2.306 178.294 176.000 -0.020 0.000 0.955 6 Q CA 1.024 56.774 55.803 -0.087 0.000 0.870 6 Q CB -0.291 28.408 28.738 -0.066 0.000 0.945 6 Q HN 0.778 nan 8.270 nan 0.000 0.461 7 A N -0.319 122.503 122.820 0.003 0.000 2.178 7 A HA 0.077 4.396 4.320 -0.002 0.000 0.211 7 A C 0.718 178.375 177.584 0.122 0.000 1.157 7 A CA 0.141 52.219 52.037 0.068 0.000 0.780 7 A CB 0.212 19.262 19.000 0.082 0.000 0.828 7 A HN 0.325 nan 8.150 nan 0.000 0.476 8 c N -2.398 116.270 118.600 0.113 0.000 3.080 8 c HA 0.819 5.388 4.570 -0.002 0.000 0.307 8 c C -0.808 173.388 174.090 0.176 0.000 1.311 8 c CA -0.915 55.487 56.329 0.123 0.000 1.533 8 c CB 1.084 43.712 42.510 0.197 0.000 1.970 8 c HN 0.631 nan 8.230 nan 0.000 0.467 9 Y N -1.377 118.948 120.300 0.042 0.000 2.725 9 Y HA 0.586 5.136 4.550 0.001 0.000 0.333 9 Y C -0.056 175.862 175.900 0.030 0.000 1.242 9 Y CA -1.022 57.087 58.100 0.014 0.000 1.059 9 Y CB 0.250 38.694 38.460 -0.027 0.000 1.306 9 Y HN 0.612 nan 8.280 nan 0.000 0.454 10 N N -0.766 118.033 118.700 0.164 0.000 2.741 10 N HA -0.179 4.560 4.740 -0.002 0.000 0.250 10 N C -0.902 174.631 175.510 0.038 0.000 1.115 10 N CA 0.903 54.000 53.050 0.078 0.000 0.724 10 N CB -1.531 36.976 38.487 0.032 0.000 1.090 10 N HN 0.670 nan 8.380 nan 0.000 0.558 11 S N -0.074 115.675 115.700 0.081 0.000 2.572 11 S HA 0.598 5.066 4.470 -0.002 0.000 0.279 11 S C 0.758 175.410 174.600 0.086 0.000 1.341 11 S CA 0.214 58.481 58.200 0.112 0.000 1.043 11 S CB 1.572 64.913 63.200 0.234 0.000 0.887 11 S HN 0.550 nan 8.310 nan 0.000 0.516 12 A N 2.300 125.162 122.820 0.070 0.000 2.572 12 A HA 0.728 5.046 4.320 -0.002 0.000 0.295 12 A C -1.272 176.342 177.584 0.050 0.000 1.072 12 A CA -0.632 51.438 52.037 0.055 0.000 0.691 12 A CB 1.023 20.045 19.000 0.037 0.000 1.291 12 A HN 0.621 nan 8.150 nan 0.000 0.404 13 I N 1.189 121.789 120.570 0.051 0.000 2.404 13 I HA 0.447 4.616 4.170 -0.002 0.000 0.293 13 I C -0.764 175.377 176.117 0.040 0.000 0.992 13 I CA -0.243 61.086 61.300 0.049 0.000 1.149 13 I CB 1.547 39.583 38.000 0.061 0.000 1.315 13 I HN 0.795 nan 8.210 nan 0.000 0.446 14 Q N 3.881 123.702 119.800 0.035 0.000 2.275 14 Q HA 0.610 4.949 4.340 -0.002 0.000 0.266 14 Q C 0.475 176.489 176.000 0.023 0.000 1.002 14 Q CA -0.297 55.521 55.803 0.025 0.000 0.761 14 Q CB 2.098 30.845 28.738 0.016 0.000 1.255 14 Q HN 0.914 nan 8.270 nan 0.000 0.446 15 G N 1.839 110.652 108.800 0.021 0.000 2.591 15 G HA2 -0.399 3.560 3.960 -0.002 0.000 0.298 15 G HA3 -0.399 3.560 3.960 -0.002 0.000 0.298 15 G C 0.730 175.653 174.900 0.038 0.000 1.195 15 G CA 0.574 45.677 45.100 0.005 0.000 0.989 15 G HN 1.073 nan 8.290 nan 0.000 0.551 16 S N -0.825 114.879 115.700 0.006 0.000 2.557 16 S HA 0.538 5.007 4.470 -0.002 0.000 0.223 16 S C 0.477 175.132 174.600 0.092 0.000 0.969 16 S CA 0.738 58.993 58.200 0.091 0.000 0.927 16 S CB 0.731 63.887 63.200 -0.074 0.000 0.806 16 S HN 1.108 nan 8.310 nan 0.000 0.489 17 V N 3.108 123.048 119.914 0.044 0.000 2.385 17 V HA 0.403 4.522 4.120 -0.002 0.000 0.269 17 V C -0.181 175.926 176.094 0.023 0.000 1.043 17 V CA -0.752 61.563 62.300 0.026 0.000 0.906 17 V CB 0.994 32.822 31.823 0.008 0.000 0.995 17 V HN 0.536 nan 8.190 nan 0.000 0.467 18 L N 6.989 128.214 121.223 0.004 0.000 2.281 18 L HA 0.560 4.899 4.340 -0.002 0.000 0.285 18 L C 0.572 177.417 176.870 -0.041 0.000 1.074 18 L CA 0.634 55.455 54.840 -0.031 0.000 0.817 18 L CB 1.254 43.248 42.059 -0.108 0.000 1.168 18 L HN 0.845 nan 8.230 nan 0.000 0.434 19 T N 1.548 116.091 114.554 -0.018 0.000 2.855 19 T HA 0.795 5.144 4.350 -0.002 0.000 0.281 19 T C -0.175 174.521 174.700 -0.006 0.000 1.007 19 T CA -0.705 61.386 62.100 -0.015 0.000 1.009 19 T CB 1.543 70.409 68.868 -0.002 0.000 0.983 19 T HN 0.658 nan 8.240 nan 0.000 0.455 20 S N 0.368 116.058 115.700 -0.015 0.000 2.552 20 S HA 0.583 5.052 4.470 -0.002 0.000 0.272 20 S C -1.130 173.426 174.600 -0.075 0.000 1.150 20 S CA -0.727 57.466 58.200 -0.011 0.000 0.849 20 S CB 1.772 65.034 63.200 0.103 0.000 1.113 20 S HN 0.906 nan 8.310 nan 0.000 0.458 21 T N 2.734 117.152 114.554 -0.227 0.000 2.743 21 T HA 0.570 4.919 4.350 -0.002 0.000 0.292 21 T C -0.696 173.776 174.700 -0.378 0.000 0.972 21 T CA -0.233 61.651 62.100 -0.359 0.000 0.967 21 T CB -0.210 68.272 68.868 -0.644 0.000 0.926 21 T HN 0.629 nan 8.240 nan 0.000 0.459 22 c N 3.411 121.959 118.600 -0.088 0.000 2.634 22 c HA 0.583 5.152 4.570 -0.002 0.000 0.313 22 c C 0.612 174.781 174.090 0.132 0.000 1.198 22 c CA -1.276 55.074 56.329 0.034 0.000 1.605 22 c CB 0.963 43.518 42.510 0.075 0.000 2.196 22 c HN 0.947 nan 8.230 nan 0.000 0.486 23 I N 2.275 122.943 120.570 0.164 0.000 2.754 23 I HA 0.250 4.418 4.170 -0.002 0.000 0.285 23 I C 0.256 176.451 176.117 0.131 0.000 1.166 23 I CA 0.433 61.845 61.300 0.187 0.000 1.417 23 I CB 0.268 38.365 38.000 0.161 0.000 1.382 23 I HN 0.653 nan 8.210 nan 0.000 0.588 24 R N 3.347 123.921 120.500 0.122 0.000 2.637 24 R HA 0.236 4.575 4.340 -0.002 0.000 0.291 24 R C 1.059 177.393 176.300 0.057 0.000 0.963 24 R CA -0.114 56.029 56.100 0.072 0.000 0.901 24 R CB 1.768 32.095 30.300 0.045 0.000 1.160 24 R HN 0.779 nan 8.270 nan 0.000 0.457 25 T N -1.445 113.133 114.554 0.040 0.000 2.897 25 T HA -0.186 4.162 4.350 -0.002 0.000 0.271 25 T C 1.105 175.821 174.700 0.026 0.000 1.084 25 T CA 1.705 63.824 62.100 0.032 0.000 1.123 25 T CB -0.296 68.585 68.868 0.023 0.000 0.865 25 T HN 0.706 nan 8.240 nan 0.000 0.496 26 N N 1.212 119.925 118.700 0.021 0.000 2.449 26 N HA 0.296 5.035 4.740 -0.002 0.000 0.191 26 N C 1.485 177.006 175.510 0.018 0.000 1.161 26 N CA 0.586 53.643 53.050 0.013 0.000 0.863 26 N CB -0.441 38.045 38.487 -0.000 0.000 0.980 26 N HN 0.617 nan 8.380 nan 0.000 0.458 27 G N -2.165 106.657 108.800 0.037 0.000 2.241 27 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.244 27 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.244 27 G C 0.517 175.464 174.900 0.077 0.000 0.998 27 G CA 0.044 45.176 45.100 0.054 0.000 0.621 27 G HN 0.800 nan 8.290 nan 0.000 0.519 28 G N -0.428 108.390 108.800 0.030 0.000 2.494 28 G HA2 0.749 4.708 3.960 -0.002 0.000 0.270 28 G HA3 0.749 4.708 3.960 -0.002 0.000 0.270 28 G C -0.227 174.732 174.900 0.098 0.000 1.423 28 G CA 0.002 45.076 45.100 -0.043 0.000 1.055 28 G HN 1.491 nan 8.290 nan 0.000 0.536 29 Y N -2.924 117.409 120.300 0.055 0.000 2.638 29 Y HA 0.689 5.237 4.550 -0.003 0.000 0.335 29 Y C -1.003 174.910 175.900 0.022 0.000 1.155 29 Y CA -1.736 56.395 58.100 0.052 0.000 1.046 29 Y CB 1.439 39.953 38.460 0.090 0.000 1.303 29 Y HN 0.574 nan 8.280 nan 0.000 0.460 30 N N 0.033 118.851 118.700 0.197 0.000 2.249 30 N HA 0.485 5.223 4.740 -0.002 0.000 0.296 30 N C -1.582 173.985 175.510 0.095 0.000 1.051 30 N CA -0.510 52.599 53.050 0.099 0.000 0.815 30 N CB 2.094 40.609 38.487 0.048 0.000 1.487 30 N HN 0.882 nan 8.380 nan 0.000 0.475 31 T N 0.058 114.657 114.554 0.075 0.000 2.728 31 T HA 0.497 4.845 4.350 -0.002 0.000 0.296 31 T C 0.029 174.740 174.700 0.017 0.000 0.940 31 T CA -0.562 61.558 62.100 0.034 0.000 1.013 31 T CB 0.640 69.531 68.868 0.040 0.000 0.912 31 T HN 0.287 nan 8.240 nan 0.000 0.484 32 S N 2.357 118.060 115.700 0.004 0.000 2.648 32 S HA 0.840 5.308 4.470 -0.002 0.000 0.305 32 S C -0.544 174.049 174.600 -0.011 0.000 1.094 32 S CA -0.607 57.594 58.200 0.001 0.000 0.983 32 S CB 1.233 64.436 63.200 0.005 0.000 1.101 32 S HN 1.238 nan 8.310 nan 0.000 0.514 33 S N 2.367 118.060 115.700 -0.012 0.000 2.541 33 S HA 0.752 5.221 4.470 -0.002 0.000 0.271 33 S C -1.183 173.406 174.600 -0.018 0.000 1.133 33 S CA -0.757 57.432 58.200 -0.018 0.000 0.876 33 S CB 1.184 64.379 63.200 -0.008 0.000 1.105 33 S HN 0.843 nan 8.310 nan 0.000 0.470 34 I N 1.388 121.943 120.570 -0.024 0.000 2.686 34 I HA 0.492 4.661 4.170 -0.002 0.000 0.295 34 I C -1.803 174.318 176.117 0.006 0.000 1.114 34 I CA -0.491 60.804 61.300 -0.008 0.000 1.038 34 I CB 2.058 40.050 38.000 -0.012 0.000 1.238 34 I HN 0.854 nan 8.210 nan 0.000 0.420 35 D N 6.855 127.264 120.400 0.016 0.000 2.365 35 D HA 0.237 4.876 4.640 -0.002 0.000 0.237 35 D C 0.767 177.100 176.300 0.056 0.000 1.190 35 D CA -0.011 54.005 54.000 0.025 0.000 0.867 35 D CB 0.888 41.692 40.800 0.005 0.000 1.050 35 D HN 0.536 nan 8.370 nan 0.000 0.491 36 L N 3.328 124.614 121.223 0.106 0.000 2.376 36 L HA -0.044 4.295 4.340 -0.002 0.000 0.219 36 L C 1.855 178.881 176.870 0.259 0.000 1.133 36 L CA 0.221 55.161 54.840 0.167 0.000 0.816 36 L CB -0.357 41.808 42.059 0.177 0.000 0.933 36 L HN 0.363 nan 8.230 nan 0.000 0.449 37 N N 0.131 118.969 118.700 0.229 0.000 2.443 37 N HA -0.171 4.568 4.740 -0.002 0.000 0.184 37 N C 1.980 177.541 175.510 0.086 0.000 1.037 37 N CA 1.245 54.392 53.050 0.162 0.000 0.896 37 N CB 0.045 38.468 38.487 -0.106 0.000 0.959 37 N HN 0.343 nan 8.380 nan 0.000 0.442 38 S N -1.255 114.466 115.700 0.035 0.000 2.447 38 S HA -0.069 4.400 4.470 -0.002 0.000 0.233 38 S C 1.508 176.066 174.600 -0.069 0.000 1.006 38 S CA 1.124 59.309 58.200 -0.025 0.000 0.957 38 S CB -0.243 62.929 63.200 -0.047 0.000 0.773 38 S HN 0.206 nan 8.310 nan 0.000 0.507 39 V N -2.803 117.081 119.914 -0.049 0.000 3.382 39 V HA 0.572 4.691 4.120 -0.002 0.000 0.296 39 V C -0.096 176.018 176.094 0.035 0.000 1.529 39 V CA -0.658 61.563 62.300 -0.131 0.000 1.048 39 V CB -0.453 31.108 31.823 -0.437 0.000 0.878 39 V HN 0.383 nan 8.190 nan 0.000 0.442 40 I N 1.294 121.869 120.570 0.009 0.000 2.465 40 I HA 0.591 4.760 4.170 -0.002 0.000 0.291 40 I C -0.531 175.583 176.117 -0.005 0.000 1.014 40 I CA -0.330 60.869 61.300 -0.169 0.000 1.093 40 I CB 2.374 40.041 38.000 -0.556 0.000 1.267 40 I HN 0.181 nan 8.210 nan 0.000 0.431 41 E N 4.678 124.834 120.200 -0.075 0.000 2.212 41 E HA 0.245 4.593 4.350 -0.002 0.000 0.268 41 E C -0.909 175.681 176.600 -0.017 0.000 0.902 41 E CA -0.842 55.567 56.400 0.015 0.000 0.779 41 E CB 1.588 31.288 29.700 -0.000 0.000 1.172 41 E HN 0.505 nan 8.360 nan 0.000 0.409 42 N N 3.672 122.409 118.700 0.061 0.000 2.415 42 N HA 0.094 4.833 4.740 -0.002 0.000 0.250 42 N C -1.527 173.975 175.510 -0.013 0.000 1.127 42 N CA -0.173 52.889 53.050 0.020 0.000 0.945 42 N CB 0.724 39.249 38.487 0.063 0.000 1.196 42 N HN 0.143 nan 8.380 nan 0.000 0.499 43 V N 3.836 123.729 119.914 -0.034 0.000 2.304 43 V HA 0.177 4.295 4.120 -0.002 0.000 0.269 43 V C 0.443 176.516 176.094 -0.035 0.000 1.036 43 V CA -0.609 61.673 62.300 -0.030 0.000 0.840 43 V CB 0.391 32.199 31.823 -0.025 0.000 1.036 43 V HN 0.793 nan 8.190 nan 0.000 0.466 44 D N 4.317 124.693 120.400 -0.039 0.000 2.751 44 D HA -0.193 4.446 4.640 -0.002 0.000 0.233 44 D C 1.254 177.523 176.300 -0.052 0.000 1.149 44 D CA 2.112 56.085 54.000 -0.046 0.000 0.682 44 D CB -1.102 39.678 40.800 -0.033 0.000 1.068 44 D HN 1.283 nan 8.370 nan 0.000 0.429 45 G N -2.207 106.557 108.800 -0.059 0.000 2.213 45 G HA2 -0.214 3.744 3.960 -0.002 0.000 0.226 45 G HA3 -0.214 3.744 3.960 -0.002 0.000 0.226 45 G C 0.328 175.204 174.900 -0.039 0.000 0.992 45 G CA 0.301 45.367 45.100 -0.056 0.000 0.632 45 G HN 0.758 nan 8.290 nan 0.000 0.511 46 S N 0.856 116.528 115.700 -0.047 0.000 2.451 46 S HA 0.680 5.149 4.470 -0.002 0.000 0.301 46 S C 0.364 174.903 174.600 -0.100 0.000 1.116 46 S CA -0.618 57.545 58.200 -0.062 0.000 1.093 46 S CB 1.488 64.657 63.200 -0.052 0.000 1.017 46 S HN 0.445 nan 8.310 nan 0.000 0.482 47 L N 4.049 125.179 121.223 -0.155 0.000 2.462 47 L HA 0.319 4.657 4.340 -0.002 0.000 0.272 47 L C 0.470 177.162 176.870 -0.297 0.000 1.166 47 L CA 0.241 54.915 54.840 -0.277 0.000 0.880 47 L CB 0.118 41.940 42.059 -0.396 0.000 1.142 47 L HN 0.381 nan 8.230 nan 0.000 0.473 48 K N 2.658 122.871 120.400 -0.312 0.000 2.477 48 K HA 0.365 4.684 4.320 -0.002 0.000 0.255 48 K C -1.137 175.287 176.600 -0.292 0.000 0.952 48 K CA -0.741 55.395 56.287 -0.251 0.000 0.826 48 K CB 2.139 34.587 32.500 -0.086 0.000 1.331 48 K HN 0.326 nan 8.250 nan 0.000 0.437 49 W N 1.351 122.631 121.300 -0.034 0.000 2.089 49 W HA 0.107 4.763 4.660 -0.007 0.000 0.362 49 W C 0.610 177.094 176.519 -0.058 0.000 1.362 49 W CA 0.180 57.487 57.345 -0.063 0.000 1.460 49 W CB 0.430 29.826 29.460 -0.106 0.000 1.204 49 W HN 0.511 nan 8.180 nan 0.000 0.657 50 Q N -0.695 119.240 119.800 0.225 0.000 2.504 50 Q HA -0.122 4.217 4.340 -0.002 0.000 0.274 50 Q C -0.237 175.796 176.000 0.055 0.000 1.103 50 Q CA 1.252 57.119 55.803 0.107 0.000 0.962 50 Q CB -2.241 26.557 28.738 0.101 0.000 1.322 50 Q HN 0.857 nan 8.270 nan 0.000 0.500 51 G N -1.695 107.126 108.800 0.035 0.000 2.561 51 G HA2 0.734 4.692 3.960 -0.002 0.000 0.310 51 G HA3 0.734 4.692 3.960 -0.002 0.000 0.310 51 G C -1.185 173.721 174.900 0.009 0.000 1.292 51 G CA 0.220 45.328 45.100 0.014 0.000 0.811 51 G HN 0.143 nan 8.290 nan 0.000 0.482 52 S N -0.984 114.728 115.700 0.021 0.000 2.705 52 S HA 0.667 5.136 4.470 -0.002 0.000 0.280 52 S C -0.114 174.524 174.600 0.063 0.000 1.174 52 S CA -0.490 57.735 58.200 0.042 0.000 0.823 52 S CB 1.840 65.043 63.200 0.005 0.000 1.162 52 S HN 0.937 nan 8.310 nan 0.000 0.487 53 N N -0.081 118.651 118.700 0.055 0.000 2.952 53 N HA -0.160 4.579 4.740 -0.002 0.000 0.245 53 N C 0.577 176.065 175.510 -0.037 0.000 1.029 53 N CA 1.018 54.053 53.050 -0.026 0.000 0.870 53 N CB -1.779 36.694 38.487 -0.024 0.000 1.121 53 N HN 0.689 nan 8.380 nan 0.000 0.559 54 F N 0.017 119.935 119.950 -0.053 0.000 2.192 54 F HA -0.088 4.437 4.527 -0.003 0.000 0.301 54 F C 2.108 177.888 175.800 -0.033 0.000 1.079 54 F CA 1.026 58.994 58.000 -0.053 0.000 1.303 54 F CB -0.485 38.470 39.000 -0.074 0.000 1.024 54 F HN 0.102 nan 8.300 nan 0.000 0.494 55 I N 1.474 121.461 120.570 -0.972 0.000 2.454 55 I HA -0.210 3.959 4.170 -0.002 0.000 0.254 55 I C 2.112 178.069 176.117 -0.266 0.000 1.156 55 I CA 1.234 62.099 61.300 -0.724 0.000 1.433 55 I CB -0.805 36.753 38.000 -0.736 0.000 1.082 55 I HN 0.290 nan 8.210 nan 0.000 0.432 56 E N -0.719 119.369 120.200 -0.187 0.000 2.204 56 E HA -0.160 4.189 4.350 -0.002 0.000 0.195 56 E C 1.199 177.775 176.600 -0.041 0.000 0.990 56 E CA 1.556 57.902 56.400 -0.091 0.000 0.821 56 E CB -0.132 29.525 29.700 -0.071 0.000 0.750 56 E HN 0.618 nan 8.360 nan 0.000 0.477 57 T N -3.079 111.459 114.554 -0.027 0.000 3.275 57 T HA 0.302 4.651 4.350 -0.002 0.000 0.298 57 T C 0.022 174.754 174.700 0.054 0.000 0.988 57 T CA -0.575 61.522 62.100 -0.005 0.000 0.936 57 T CB -0.354 68.486 68.868 -0.047 0.000 1.159 57 T HN -0.048 nan 8.240 nan 0.000 0.519 58 c N 2.111 120.777 118.600 0.110 0.000 2.779 58 c HA 0.942 5.510 4.570 -0.002 0.000 0.314 58 c C -0.063 174.143 174.090 0.194 0.000 1.231 58 c CA -1.237 55.222 56.329 0.217 0.000 1.652 58 c CB 1.987 44.664 42.510 0.279 0.000 2.198 58 c HN 0.834 nan 8.230 nan 0.000 0.483 59 R N 0.534 121.161 120.500 0.212 0.000 2.855 59 R HA 0.567 4.905 4.340 -0.002 0.000 0.266 59 R C -0.842 175.497 176.300 0.065 0.000 1.034 59 R CA -0.490 55.663 56.100 0.088 0.000 0.944 59 R CB 0.552 30.849 30.300 -0.005 0.000 1.219 59 R HN 0.658 nan 8.270 nan 0.000 0.474 60 N N -0.043 118.673 118.700 0.026 0.000 2.758 60 N HA -0.153 4.585 4.740 -0.002 0.000 0.248 60 N C -0.844 174.694 175.510 0.048 0.000 1.076 60 N CA 1.544 54.606 53.050 0.019 0.000 0.696 60 N CB -1.664 36.816 38.487 -0.012 0.000 0.979 60 N HN 0.899 nan 8.380 nan 0.000 0.550 61 T N -1.958 112.638 114.554 0.070 0.000 2.930 61 T HA 0.432 4.781 4.350 -0.002 0.000 0.306 61 T C 0.258 174.995 174.700 0.061 0.000 1.045 61 T CA -0.068 62.088 62.100 0.092 0.000 1.134 61 T CB 1.880 70.835 68.868 0.144 0.000 0.961 61 T HN 0.257 nan 8.240 nan 0.000 0.545 62 Q N 0.613 120.446 119.800 0.056 0.000 2.435 62 Q HA 0.498 4.837 4.340 -0.002 0.000 0.282 62 Q C -1.669 174.359 176.000 0.048 0.000 1.020 62 Q CA -1.102 54.728 55.803 0.045 0.000 0.820 62 Q CB 2.488 31.246 28.738 0.034 0.000 1.436 62 Q HN 0.646 nan 8.270 nan 0.000 0.395 63 L N 1.514 122.769 121.223 0.053 0.000 2.276 63 L HA 0.695 5.033 4.340 -0.002 0.000 0.286 63 L C -1.128 175.774 176.870 0.054 0.000 1.061 63 L CA 0.131 55.010 54.840 0.065 0.000 0.807 63 L CB 1.149 43.258 42.059 0.083 0.000 1.177 63 L HN 0.730 nan 8.230 nan 0.000 0.429 64 A N 4.075 126.926 122.820 0.052 0.000 2.318 64 A HA 0.762 5.081 4.320 -0.002 0.000 0.317 64 A C 0.545 178.156 177.584 0.044 0.000 1.159 64 A CA 0.122 52.183 52.037 0.041 0.000 0.799 64 A CB 0.535 19.553 19.000 0.030 0.000 1.194 64 A HN 1.394 nan 8.150 nan 0.000 0.479 65 G N 1.626 110.447 108.800 0.036 0.000 2.574 65 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.282 65 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.282 65 G C 1.174 176.099 174.900 0.042 0.000 1.257 65 G CA 0.550 45.668 45.100 0.030 0.000 0.956 65 G HN 1.324 nan 8.290 nan 0.000 0.560 66 S N 0.097 115.811 115.700 0.024 0.000 2.470 66 S HA 0.250 4.718 4.470 -0.002 0.000 0.225 66 S C 2.021 176.651 174.600 0.049 0.000 1.006 66 S CA 1.715 59.924 58.200 0.014 0.000 0.934 66 S CB -0.069 63.099 63.200 -0.052 0.000 0.778 66 S HN 1.795 nan 8.310 nan 0.000 0.517 67 S N -0.530 115.217 115.700 0.079 0.000 2.800 67 S HA 0.281 4.750 4.470 -0.002 0.000 0.266 67 S C -0.428 174.290 174.600 0.196 0.000 1.029 67 S CA -0.476 57.836 58.200 0.187 0.000 1.302 67 S CB 0.175 63.421 63.200 0.077 0.000 1.212 67 S HN 0.161 nan 8.310 nan 0.000 0.683 68 E N 2.037 122.309 120.200 0.120 0.000 2.167 68 E HA 0.527 4.876 4.350 -0.002 0.000 0.284 68 E C -0.835 175.803 176.600 0.063 0.000 1.016 68 E CA -0.619 55.831 56.400 0.084 0.000 0.817 68 E CB 1.000 30.731 29.700 0.052 0.000 1.080 68 E HN 0.392 nan 8.360 nan 0.000 0.397 69 L N 4.227 125.466 121.223 0.026 0.000 2.281 69 L HA 0.598 4.936 4.340 -0.002 0.000 0.285 69 L C -0.819 176.026 176.870 -0.042 0.000 1.074 69 L CA -0.030 54.798 54.840 -0.020 0.000 0.817 69 L CB 0.648 42.643 42.059 -0.106 0.000 1.168 69 L HN 0.560 nan 8.230 nan 0.000 0.434 70 A N 4.488 127.302 122.820 -0.009 0.000 2.340 70 A HA 1.006 5.325 4.320 -0.002 0.000 0.331 70 A C -0.558 177.035 177.584 0.016 0.000 1.140 70 A CA 0.114 52.148 52.037 -0.005 0.000 0.801 70 A CB 1.301 20.307 19.000 0.011 0.000 1.234 70 A HN 1.317 nan 8.150 nan 0.000 0.469 71 A N 1.344 124.178 122.820 0.024 0.000 2.557 71 A HA 0.755 5.074 4.320 -0.002 0.000 0.292 71 A C -1.272 176.363 177.584 0.084 0.000 1.139 71 A CA -0.634 51.445 52.037 0.071 0.000 0.665 71 A CB 0.854 19.927 19.000 0.122 0.000 1.285 71 A HN 0.737 nan 8.150 nan 0.000 0.433 72 E N -0.388 119.893 120.200 0.135 0.000 2.176 72 E HA 0.573 4.922 4.350 -0.002 0.000 0.267 72 E C -1.408 175.402 176.600 0.350 0.000 0.893 72 E CA -0.394 56.134 56.400 0.213 0.000 0.761 72 E CB 1.834 31.635 29.700 0.168 0.000 1.133 72 E HN 0.631 nan 8.360 nan 0.000 0.409 73 c N 2.404 121.162 118.600 0.263 0.000 2.802 73 c HA 0.409 4.978 4.570 -0.002 0.000 0.307 73 c C -0.303 173.648 174.090 -0.232 0.000 1.222 73 c CA -1.048 55.330 56.329 0.081 0.000 1.580 73 c CB 1.465 44.003 42.510 0.047 0.000 2.119 73 c HN 0.672 nan 8.230 nan 0.000 0.479 74 K N 1.742 121.849 120.400 -0.488 0.000 2.276 74 K HA 0.405 4.724 4.320 -0.002 0.000 0.283 74 K C 0.632 177.061 176.600 -0.285 0.000 1.044 74 K CA 0.123 56.029 56.287 -0.636 0.000 0.944 74 K CB 1.129 33.240 32.500 -0.648 0.000 1.012 74 K HN 0.911 nan 8.250 nan 0.000 0.472 75 T N -0.255 114.163 114.554 -0.227 0.000 2.726 75 T HA 0.123 4.472 4.350 -0.002 0.000 0.294 75 T C 1.293 175.924 174.700 -0.115 0.000 1.013 75 T CA -0.410 61.613 62.100 -0.128 0.000 0.996 75 T CB 0.806 69.621 68.868 -0.088 0.000 1.016 75 T HN 0.542 nan 8.240 nan 0.000 0.529 76 R N 0.327 120.782 120.500 -0.075 0.000 2.120 76 R HA 0.003 4.342 4.340 -0.002 0.000 0.234 76 R C 2.333 178.598 176.300 -0.057 0.000 1.123 76 R CA 1.171 57.235 56.100 -0.060 0.000 0.975 76 R CB -0.686 29.589 30.300 -0.041 0.000 0.866 76 R HN 0.797 nan 8.270 nan 0.000 0.446 77 A N 0.824 123.611 122.820 -0.055 0.000 2.276 77 A HA -0.021 4.298 4.320 -0.002 0.000 0.212 77 A C 0.067 177.617 177.584 -0.057 0.000 1.230 77 A CA 0.111 52.121 52.037 -0.045 0.000 0.844 77 A CB 0.200 19.181 19.000 -0.031 0.000 0.860 77 A HN 0.253 nan 8.150 nan 0.000 0.486 78 Q N -1.210 118.533 119.800 -0.094 0.000 2.503 78 Q HA -0.191 4.147 4.340 -0.002 0.000 0.267 78 Q C -0.508 175.416 176.000 -0.126 0.000 1.030 78 Q CA 1.369 57.098 55.803 -0.123 0.000 1.041 78 Q CB -2.361 26.340 28.738 -0.063 0.000 1.406 78 Q HN 0.912 nan 8.270 nan 0.000 0.524 79 Q N -0.827 118.892 119.800 -0.134 0.000 2.297 79 Q HA 0.701 5.040 4.340 -0.002 0.000 0.268 79 Q C -0.427 175.476 176.000 -0.162 0.000 1.045 79 Q CA -0.695 55.070 55.803 -0.064 0.000 0.861 79 Q CB 1.074 29.816 28.738 0.007 0.000 1.344 79 Q HN 0.071 nan 8.270 nan 0.000 0.452 80 F N 1.014 120.964 119.950 0.001 0.000 2.394 80 F HA 0.427 4.952 4.527 -0.003 0.000 0.340 80 F C 0.176 175.977 175.800 0.002 0.000 1.105 80 F CA -0.591 57.410 58.000 0.003 0.000 1.124 80 F CB 1.348 40.350 39.000 0.003 0.000 1.145 80 F HN 0.231 nan 8.300 nan 0.000 0.505 81 V N -0.691 119.317 119.914 0.157 0.000 3.040 81 V HA 0.672 4.791 4.120 -0.002 0.000 0.312 81 V C -0.422 175.735 176.094 0.105 0.000 1.115 81 V CA -0.945 61.413 62.300 0.096 0.000 0.998 81 V CB 1.545 33.390 31.823 0.036 0.000 1.042 81 V HN 0.607 nan 8.190 nan 0.000 0.433 82 S N 1.432 117.174 115.700 0.069 0.000 2.562 82 S HA 0.742 5.210 4.470 -0.002 0.000 0.275 82 S C -0.025 174.591 174.600 0.027 0.000 1.281 82 S CA -0.136 58.096 58.200 0.053 0.000 1.045 82 S CB 1.299 64.521 63.200 0.036 0.000 0.962 82 S HN 1.197 nan 8.310 nan 0.000 0.503 83 T N 1.579 116.141 114.554 0.014 0.000 2.843 83 T HA 0.647 4.996 4.350 -0.002 0.000 0.302 83 T C -2.049 172.629 174.700 -0.036 0.000 1.232 83 T CA -0.885 61.205 62.100 -0.016 0.000 1.009 83 T CB 1.030 69.879 68.868 -0.032 0.000 1.254 83 T HN 0.773 nan 8.240 nan 0.000 0.504 84 K N 1.973 122.338 120.400 -0.058 0.000 2.555 84 K HA 0.801 5.120 4.320 -0.002 0.000 0.279 84 K C -1.772 174.767 176.600 -0.102 0.000 0.986 84 K CA -1.053 55.193 56.287 -0.069 0.000 0.880 84 K CB 2.183 34.667 32.500 -0.027 0.000 1.474 84 K HN 0.619 nan 8.250 nan 0.000 0.433 85 I N 1.041 121.541 120.570 -0.117 0.000 2.722 85 I HA 0.252 4.421 4.170 -0.002 0.000 0.292 85 I C -1.729 174.385 176.117 -0.005 0.000 1.267 85 I CA -0.820 60.399 61.300 -0.135 0.000 1.036 85 I CB 2.412 40.173 38.000 -0.398 0.000 1.281 85 I HN 0.768 nan 8.210 nan 0.000 0.423 86 N N 6.990 125.764 118.700 0.122 0.000 2.406 86 N HA 0.267 5.006 4.740 -0.002 0.000 0.251 86 N C 0.657 176.412 175.510 0.409 0.000 1.069 86 N CA 0.001 53.178 53.050 0.212 0.000 0.947 86 N CB 0.953 39.548 38.487 0.181 0.000 1.111 86 N HN 0.678 nan 8.380 nan 0.000 0.497 87 L N 1.759 123.217 121.223 0.392 0.000 2.275 87 L HA -0.087 4.251 4.340 -0.002 0.000 0.215 87 L C 1.108 178.295 176.870 0.529 0.000 1.119 87 L CA 0.652 55.831 54.840 0.564 0.000 0.790 87 L CB -0.098 42.224 42.059 0.440 0.000 0.919 87 L HN 0.433 nan 8.230 nan 0.000 0.443 88 D N 0.191 120.826 120.400 0.393 0.000 2.309 88 D HA -0.160 4.478 4.640 -0.002 0.000 0.212 88 D C 1.586 177.939 176.300 0.088 0.000 0.968 88 D CA 0.816 54.950 54.000 0.223 0.000 0.882 88 D CB -0.041 40.801 40.800 0.071 0.000 0.918 88 D HN 0.300 nan 8.370 nan 0.000 0.503 89 D N -0.753 119.714 120.400 0.112 0.000 2.144 89 D HA -0.107 4.531 4.640 -0.002 0.000 0.199 89 D C 1.166 177.095 176.300 -0.617 0.000 0.984 89 D CA 1.227 55.131 54.000 -0.159 0.000 0.834 89 D CB 0.051 40.910 40.800 0.098 0.000 0.955 89 D HN 0.434 nan 8.370 nan 0.000 0.465 90 H N -2.237 116.573 119.070 -0.434 0.000 3.787 90 H HA 0.235 4.790 4.556 -0.002 0.000 0.262 90 H C -0.306 174.815 175.328 -0.345 0.000 1.181 90 H CA -0.407 55.250 56.048 -0.651 0.000 1.159 90 H CB 1.352 30.338 29.762 -1.293 0.000 1.563 90 H HN -0.096 nan 8.280 nan 0.000 0.699 91 I N 2.076 122.672 120.570 0.043 0.000 2.304 91 I HA 0.502 4.671 4.170 -0.002 0.000 0.291 91 I C 0.552 176.776 176.117 0.179 0.000 1.018 91 I CA -0.411 60.955 61.300 0.111 0.000 1.260 91 I CB 0.352 38.383 38.000 0.051 0.000 1.390 91 I HN 0.120 nan 8.210 nan 0.000 0.475 92 A N 5.505 128.383 122.820 0.097 0.000 2.313 92 A HA 0.949 5.267 4.320 -0.002 0.000 0.323 92 A C -0.394 177.272 177.584 0.136 0.000 1.133 92 A CA -0.633 51.477 52.037 0.122 0.000 0.847 92 A CB 1.446 20.464 19.000 0.031 0.000 1.308 92 A HN 0.744 nan 8.150 nan 0.000 0.475 93 A N 0.876 123.780 122.820 0.141 0.000 2.304 93 A HA 0.649 4.968 4.320 -0.002 0.000 0.314 93 A C -0.841 176.785 177.584 0.069 0.000 1.187 93 A CA -0.340 51.764 52.037 0.113 0.000 0.810 93 A CB 0.318 19.406 19.000 0.147 0.000 1.183 93 A HN 0.563 nan 8.150 nan 0.000 0.487 94 I N 2.837 123.437 120.570 0.051 0.000 2.411 94 I HA 0.233 4.401 4.170 -0.002 0.000 0.284 94 I C 0.104 176.242 176.117 0.036 0.000 1.012 94 I CA 0.009 61.331 61.300 0.036 0.000 1.119 94 I CB 0.828 38.843 38.000 0.026 0.000 1.261 94 I HN 0.898 nan 8.210 nan 0.000 0.448 95 D N 5.634 126.056 120.400 0.037 0.000 2.692 95 D HA -0.203 4.436 4.640 -0.002 0.000 0.233 95 D C 1.253 177.578 176.300 0.042 0.000 1.172 95 D CA 1.667 55.689 54.000 0.036 0.000 0.636 95 D CB -0.612 40.203 40.800 0.025 0.000 1.028 95 D HN 1.131 nan 8.370 nan 0.000 0.419 96 G N -1.146 107.687 108.800 0.055 0.000 2.176 96 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.253 96 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.253 96 G C 0.478 175.407 174.900 0.049 0.000 0.979 96 G CA 0.411 45.548 45.100 0.061 0.000 0.641 96 G HN 0.727 nan 8.290 nan 0.000 0.530 97 T N 1.507 116.087 114.554 0.042 0.000 2.792 97 T HA 0.596 4.945 4.350 -0.002 0.000 0.280 97 T C 0.521 175.241 174.700 0.034 0.000 0.990 97 T CA -0.516 61.603 62.100 0.032 0.000 0.960 97 T CB 1.434 70.317 68.868 0.025 0.000 0.939 97 T HN 0.366 nan 8.240 nan 0.000 0.439 98 L N 4.341 125.575 121.223 0.019 0.000 2.455 98 L HA 0.359 4.698 4.340 -0.002 0.000 0.272 98 L C 0.505 177.387 176.870 0.019 0.000 1.174 98 L CA 0.157 54.998 54.840 0.001 0.000 0.869 98 L CB 0.156 42.176 42.059 -0.065 0.000 1.130 98 L HN 0.307 nan 8.230 nan 0.000 0.474 99 K N 3.104 123.525 120.400 0.036 0.000 2.523 99 K HA 0.271 4.589 4.320 -0.002 0.000 0.257 99 K C -1.233 175.426 176.600 0.099 0.000 0.932 99 K CA -0.896 55.430 56.287 0.066 0.000 0.812 99 K CB 2.067 34.596 32.500 0.048 0.000 1.326 99 K HN 0.250 nan 8.250 nan 0.000 0.433 100 Y N 1.837 122.139 120.300 0.002 0.000 2.377 100 Y HA 0.115 4.665 4.550 -0.000 0.000 0.330 100 Y C -0.293 175.604 175.900 -0.006 0.000 1.108 100 Y CA 0.545 58.643 58.100 -0.003 0.000 1.308 100 Y CB 0.777 39.240 38.460 0.005 0.000 1.216 100 Y HN 0.460 nan 8.280 nan 0.000 0.518 101 E N 5.804 125.657 120.200 -0.578 0.000 2.248 101 E HA 0.367 4.716 4.350 -0.002 0.000 0.267 101 E C -1.536 174.723 176.600 -0.568 0.000 0.877 101 E CA -0.982 55.155 56.400 -0.438 0.000 0.759 101 E CB 2.530 32.083 29.700 -0.246 0.000 1.182 101 E HN 0.529 nan 8.360 nan 0.000 0.418 102 L N 0.000 121.027 121.223 -0.327 0.000 2.949 102 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 102 L CA 0.000 54.747 54.840 -0.155 0.000 0.813 102 L CB 0.000 42.024 42.059 -0.059 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502