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 2inw_1_A DATA FIRST_RESID 4 DATA SEQUENCE TLPGTTPPDD NHDRPWWGLP CTVTPCFGAR LVQEGNRLHY LADRAGIRGR DATA SEQUENCE FSDVDAYHLD QAFPLLXKQL ELXLTGGELN PRHQHTVTLY AKGLTCEADT DATA SEQUENCE LGSCGYVYLA VYPTPAA 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.698 174.700 -0.003 0.000 1.109 4 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 4 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 5 L N 2.126 123.346 121.223 -0.005 0.000 2.313 5 L HA 0.495 4.760 4.340 -0.125 0.000 0.283 5 L C -1.361 175.506 176.870 -0.005 0.000 1.013 5 L CA -2.623 52.215 54.840 -0.004 0.000 0.816 5 L CB 2.313 44.369 42.059 -0.004 0.000 1.236 5 L HN 0.567 nan 8.230 nan 0.000 0.419 6 P HA -0.111 nan 4.420 nan 0.000 0.228 6 P C 1.123 178.421 177.300 -0.004 0.000 1.151 6 P CA 0.920 64.018 63.100 -0.004 0.000 0.770 6 P CB 0.416 32.115 31.700 -0.003 0.000 0.786 7 G N 0.094 108.891 108.800 -0.004 0.000 2.404 7 G HA2 -0.133 3.752 3.960 -0.125 0.000 0.213 7 G HA3 -0.133 3.752 3.960 -0.125 0.000 0.213 7 G C 1.512 176.409 174.900 -0.006 0.000 1.189 7 G CA 1.006 46.103 45.100 -0.005 0.000 0.796 7 G HN 0.174 nan 8.290 nan 0.000 0.532 8 T N 0.542 115.092 114.554 -0.007 0.000 2.812 8 T HA 0.045 4.320 4.350 -0.125 0.000 0.264 8 T C 0.947 175.641 174.700 -0.011 0.000 1.042 8 T CA 1.301 63.396 62.100 -0.008 0.000 1.140 8 T CB -0.095 68.768 68.868 -0.009 0.000 0.870 8 T HN 0.191 nan 8.240 nan 0.000 0.445 9 T N 3.609 118.156 114.554 -0.011 0.000 3.053 9 T HA 0.397 4.672 4.350 -0.125 0.000 0.363 9 T C -2.672 172.023 174.700 -0.009 0.000 1.239 9 T CA -1.281 60.810 62.100 -0.014 0.000 1.071 9 T CB 1.427 70.284 68.868 -0.018 0.000 1.089 9 T HN 0.035 nan 8.240 nan 0.000 0.527 10 P HA 0.188 nan 4.420 nan 0.000 0.268 10 P C -2.338 174.964 177.300 0.003 0.000 1.208 10 P CA -1.006 62.093 63.100 -0.002 0.000 0.777 10 P CB -0.298 31.401 31.700 -0.001 0.000 0.875 11 P HA 0.138 nan 4.420 nan 0.000 0.267 11 P C -0.566 176.745 177.300 0.018 0.000 1.200 11 P CA 0.788 63.893 63.100 0.009 0.000 0.772 11 P CB 0.430 32.132 31.700 0.003 0.000 0.855 12 D N 0.042 120.461 120.400 0.032 0.000 2.725 12 D HA 0.114 4.679 4.640 -0.125 0.000 0.292 12 D C -1.213 175.121 176.300 0.057 0.000 1.288 12 D CA -0.425 53.607 54.000 0.054 0.000 0.784 12 D CB 1.518 42.383 40.800 0.108 0.000 1.308 12 D HN 0.187 nan 8.370 nan 0.000 0.429 13 D N 0.758 121.179 120.400 0.036 0.000 2.400 13 D HA 0.015 4.579 4.640 -0.125 0.000 0.238 13 D C 0.384 176.720 176.300 0.058 0.000 1.157 13 D CA 0.144 54.136 54.000 -0.013 0.000 0.889 13 D CB 0.478 41.207 40.800 -0.117 0.000 1.199 13 D HN 0.173 nan 8.370 nan 0.000 0.436 14 N N 0.912 119.630 118.700 0.030 0.000 2.399 14 N HA -0.049 4.616 4.740 -0.125 0.000 0.259 14 N C 0.409 175.952 175.510 0.054 0.000 1.160 14 N CA -0.028 53.069 53.050 0.078 0.000 0.946 14 N CB 0.206 38.716 38.487 0.038 0.000 1.156 14 N HN 0.257 nan 8.380 nan 0.000 0.489 15 H N 1.314 120.358 119.070 -0.044 0.000 2.545 15 H HA -0.004 4.478 4.556 -0.123 0.000 0.282 15 H C 0.497 175.782 175.328 -0.073 0.000 1.020 15 H CA 0.760 56.767 56.048 -0.068 0.000 1.243 15 H CB 0.440 30.173 29.762 -0.050 0.000 1.377 15 H HN 0.586 nan 8.280 nan 0.000 0.581 16 D N 0.183 120.626 120.400 0.071 0.000 2.347 16 D HA -0.002 4.563 4.640 -0.125 0.000 0.213 16 D C 0.363 176.680 176.300 0.027 0.000 0.985 16 D CA 0.513 54.544 54.000 0.052 0.000 0.879 16 D CB 0.457 41.294 40.800 0.061 0.000 0.919 16 D HN 0.188 nan 8.370 nan 0.000 0.526 17 R N 1.410 121.895 120.500 -0.026 0.000 2.681 17 R HA 0.262 4.527 4.340 -0.125 0.000 0.277 17 R C -2.391 173.817 176.300 -0.154 0.000 1.563 17 R CA -1.190 54.890 56.100 -0.035 0.000 1.673 17 R CB 1.267 31.578 30.300 0.019 0.000 1.258 17 R HN 0.154 nan 8.270 nan 0.000 0.650 18 P HA 0.154 nan 4.420 nan 0.000 0.278 18 P C -0.279 176.738 177.300 -0.473 0.000 1.266 18 P CA -0.573 62.239 63.100 -0.481 0.000 0.807 18 P CB 1.428 32.701 31.700 -0.711 0.000 1.094 19 W N 2.076 123.112 121.300 -0.440 0.000 2.358 19 W HA 0.132 4.712 4.660 -0.132 0.000 0.307 19 W C -0.271 176.081 176.519 -0.278 0.000 1.203 19 W CA -0.743 56.445 57.345 -0.262 0.000 1.279 19 W CB 0.359 29.730 29.460 -0.148 0.000 1.264 19 W HN 0.489 nan 8.180 nan 0.000 0.474 20 W N 4.102 125.104 121.300 -0.497 0.000 2.476 20 W HA 0.068 4.650 4.660 -0.130 0.000 0.281 20 W C 1.787 178.057 176.519 -0.415 0.000 1.230 20 W CA 0.765 57.872 57.345 -0.397 0.000 1.287 20 W CB -0.371 28.864 29.460 -0.376 0.000 1.108 20 W HN 0.367 nan 8.180 nan 0.000 0.567 21 G N 0.329 108.717 108.800 -0.686 0.000 2.508 21 G HA2 0.331 4.216 3.960 -0.125 0.000 0.278 21 G HA3 0.331 4.216 3.960 -0.125 0.000 0.278 21 G C -1.031 173.919 174.900 0.083 0.000 1.389 21 G CA -0.785 44.121 45.100 -0.323 0.000 1.050 21 G HN -0.138 nan 8.290 nan 0.000 0.522 22 L N 0.851 122.219 121.223 0.241 0.000 2.426 22 L HA 0.335 4.600 4.340 -0.125 0.000 0.271 22 L C -1.837 175.281 176.870 0.414 0.000 1.169 22 L CA -1.179 53.825 54.840 0.272 0.000 0.836 22 L CB 0.588 42.783 42.059 0.227 0.000 1.112 22 L HN 0.178 nan 8.230 nan 0.000 0.465 23 P HA 0.041 nan 4.420 nan 0.000 0.265 23 P C -1.181 176.183 177.300 0.107 0.000 1.187 23 P CA -0.037 63.160 63.100 0.161 0.000 0.766 23 P CB 0.444 32.167 31.700 0.039 0.000 0.820 24 C N 2.671 121.950 119.300 -0.035 0.000 2.782 24 C HA 0.424 4.809 4.460 -0.125 0.000 0.328 24 C C 1.269 176.131 174.990 -0.214 0.000 1.145 24 C CA 0.112 59.087 59.018 -0.072 0.000 1.358 24 C CB 0.775 28.555 27.740 0.066 0.000 1.841 24 C HN 0.775 nan 8.230 nan 0.000 0.477 25 T N 1.166 115.588 114.554 -0.220 0.000 3.069 25 T HA 0.239 4.514 4.350 -0.125 0.000 0.252 25 T C 0.280 174.835 174.700 -0.241 0.000 1.053 25 T CA 0.066 62.035 62.100 -0.219 0.000 0.964 25 T CB -0.173 68.594 68.868 -0.169 0.000 1.005 25 T HN 0.503 nan 8.240 nan 0.000 0.532 26 V N 2.197 121.919 119.914 -0.321 0.000 2.644 26 V HA 0.524 4.569 4.120 -0.125 0.000 0.295 26 V C 0.129 176.101 176.094 -0.204 0.000 1.053 26 V CA -0.423 61.690 62.300 -0.313 0.000 0.987 26 V CB 1.448 32.922 31.823 -0.582 0.000 1.006 26 V HN 0.402 nan 8.190 nan 0.000 0.472 27 T N 5.377 119.836 114.554 -0.159 0.000 2.881 27 T HA 0.509 4.784 4.350 -0.125 0.000 0.290 27 T C -2.423 172.183 174.700 -0.157 0.000 1.000 27 T CA -0.694 61.318 62.100 -0.148 0.000 0.978 27 T CB 1.909 70.699 68.868 -0.131 0.000 0.997 27 T HN 0.662 nan 8.240 nan 0.000 0.443 28 P HA 0.648 nan 4.420 nan 0.000 0.276 28 P C -0.858 176.254 177.300 -0.314 0.000 1.252 28 P CA -0.464 62.406 63.100 -0.383 0.000 0.802 28 P CB 0.565 31.821 31.700 -0.739 0.000 1.035 29 C N -0.547 118.726 119.300 -0.045 0.000 3.239 29 C HA 0.750 5.135 4.460 -0.125 0.000 0.329 29 C C -1.175 174.258 174.990 0.738 0.000 1.252 29 C CA -1.103 58.150 59.018 0.393 0.000 1.323 29 C CB 0.640 28.566 27.740 0.310 0.000 1.663 29 C HN 0.590 nan 8.230 nan 0.000 0.487 30 F N 2.019 122.366 119.950 0.662 0.000 2.444 30 F HA 0.778 5.222 4.527 -0.138 0.000 0.342 30 F C 0.137 176.141 175.800 0.341 0.000 1.121 30 F CA 0.168 58.432 58.000 0.440 0.000 0.997 30 F CB 1.491 40.593 39.000 0.171 0.000 1.130 30 F HN 1.166 nan 8.300 nan 0.000 0.454 31 G N 3.397 111.862 108.800 -0.558 0.000 2.524 31 G HA2 0.806 4.691 3.960 -0.125 0.000 0.310 31 G HA3 0.806 4.691 3.960 -0.125 0.000 0.310 31 G C -2.033 172.244 174.900 -1.038 0.000 1.279 31 G CA -0.619 44.056 45.100 -0.709 0.000 0.974 31 G HN 1.132 nan 8.290 nan 0.000 0.484 32 A N 1.490 123.932 122.820 -0.630 0.000 2.574 32 A HA 0.817 5.062 4.320 -0.125 0.000 0.297 32 A C -0.740 176.739 177.584 -0.176 0.000 1.062 32 A CA -0.804 51.011 52.037 -0.369 0.000 0.686 32 A CB 1.740 20.630 19.000 -0.183 0.000 1.285 32 A HN 0.752 nan 8.150 nan 0.000 0.403 33 R N 2.350 122.744 120.500 -0.177 0.000 2.275 33 R HA 0.573 4.838 4.340 -0.125 0.000 0.326 33 R C -1.316 174.874 176.300 -0.183 0.000 0.973 33 R CA -0.429 55.486 56.100 -0.307 0.000 0.854 33 R CB 0.253 30.316 30.300 -0.396 0.000 1.156 33 R HN 0.718 nan 8.270 nan 0.000 0.487 34 L N 3.989 125.163 121.223 -0.081 0.000 2.371 34 L HA 0.337 4.602 4.340 -0.125 0.000 0.272 34 L C 0.027 176.962 176.870 0.108 0.000 1.124 34 L CA -0.928 53.944 54.840 0.052 0.000 0.816 34 L CB 1.596 43.697 42.059 0.070 0.000 1.129 34 L HN 0.265 nan 8.230 nan 0.000 0.448 35 V N 2.969 122.969 119.914 0.144 0.000 2.461 35 V HA 0.140 4.185 4.120 -0.125 0.000 0.275 35 V C 0.205 176.352 176.094 0.089 0.000 1.047 35 V CA -0.308 62.082 62.300 0.150 0.000 0.955 35 V CB 1.203 33.103 31.823 0.128 0.000 0.988 35 V HN 0.702 nan 8.190 nan 0.000 0.471 36 Q N 4.955 124.753 119.800 -0.004 0.000 2.348 36 Q HA 0.394 4.658 4.340 -0.125 0.000 0.265 36 Q C -1.004 174.974 176.000 -0.038 0.000 0.998 36 Q CA -0.353 55.438 55.803 -0.020 0.000 0.831 36 Q CB 1.516 30.236 28.738 -0.029 0.000 1.251 36 Q HN 0.815 nan 8.270 nan 0.000 0.456 37 E N 3.070 123.273 120.200 0.005 0.000 2.267 37 E HA 0.491 4.766 4.350 -0.125 0.000 0.248 37 E C 0.196 176.793 176.600 -0.005 0.000 0.899 37 E CA -0.255 56.145 56.400 -0.000 0.000 0.764 37 E CB 1.300 31.025 29.700 0.041 0.000 1.227 37 E HN 0.987 nan 8.360 nan 0.000 0.421 38 G N 3.957 112.743 108.800 -0.023 0.000 2.550 38 G HA2 -0.343 3.541 3.960 -0.125 0.000 0.277 38 G HA3 -0.343 3.541 3.960 -0.125 0.000 0.277 38 G C 0.328 175.210 174.900 -0.029 0.000 1.190 38 G CA -0.074 45.012 45.100 -0.023 0.000 0.971 38 G HN 0.556 nan 8.290 nan 0.000 0.559 39 N N 1.939 120.621 118.700 -0.031 0.000 2.276 39 N HA 0.143 4.808 4.740 -0.125 0.000 0.212 39 N C 0.589 176.061 175.510 -0.063 0.000 1.127 39 N CA 0.409 53.434 53.050 -0.041 0.000 0.834 39 N CB 0.219 38.684 38.487 -0.036 0.000 1.014 39 N HN 0.472 nan 8.380 nan 0.000 0.491 40 R N 0.275 120.732 120.500 -0.072 0.000 2.514 40 R HA 0.542 4.807 4.340 -0.125 0.000 0.301 40 R C -0.416 175.755 176.300 -0.214 0.000 0.962 40 R CA -0.541 55.471 56.100 -0.146 0.000 0.882 40 R CB 1.997 32.230 30.300 -0.111 0.000 1.143 40 R HN -0.066 nan 8.270 nan 0.000 0.452 41 L N 2.937 123.966 121.223 -0.322 0.000 2.346 41 L HA 0.505 4.770 4.340 -0.125 0.000 0.274 41 L C -0.387 176.196 176.870 -0.479 0.000 1.007 41 L CA -0.869 53.807 54.840 -0.273 0.000 0.818 41 L CB 1.759 43.729 42.059 -0.149 0.000 1.284 41 L HN 0.486 nan 8.230 nan 0.000 0.424 42 H N 1.774 120.861 119.070 0.029 0.000 2.609 42 H HA 0.209 4.690 4.556 -0.126 0.000 0.344 42 H C -1.460 173.945 175.328 0.129 0.000 1.040 42 H CA -0.569 55.514 56.048 0.058 0.000 1.216 42 H CB 2.310 32.081 29.762 0.015 0.000 1.529 42 H HN 0.420 nan 8.280 nan 0.000 0.519 43 Y N 3.724 124.119 120.300 0.159 0.000 2.327 43 Y HA 0.320 4.795 4.550 -0.125 0.000 0.336 43 Y C -1.378 174.584 175.900 0.104 0.000 1.035 43 Y CA -0.884 57.328 58.100 0.186 0.000 1.165 43 Y CB 0.419 39.108 38.460 0.382 0.000 1.181 43 Y HN 0.406 nan 8.280 nan 0.000 0.494 44 L N 7.111 128.068 121.223 -0.442 0.000 2.316 44 L HA 0.495 4.760 4.340 -0.125 0.000 0.280 44 L C 1.101 177.470 176.870 -0.835 0.000 1.006 44 L CA -0.008 54.502 54.840 -0.550 0.000 0.836 44 L CB 1.293 43.140 42.059 -0.354 0.000 1.221 44 L HN 0.896 nan 8.230 nan 0.000 0.418 45 A N 2.015 124.311 122.820 -0.873 0.000 2.024 45 A HA -0.171 4.074 4.320 -0.125 0.000 0.220 45 A C 1.462 178.856 177.584 -0.317 0.000 1.164 45 A CA 1.782 53.470 52.037 -0.582 0.000 0.643 45 A CB -0.445 18.372 19.000 -0.304 0.000 0.806 45 A HN 0.833 nan 8.150 nan 0.000 0.451 46 D N -1.952 118.243 120.400 -0.342 0.000 2.325 46 D HA 0.018 4.583 4.640 -0.125 0.000 0.225 46 D C 0.540 176.498 176.300 -0.572 0.000 1.096 46 D CA 0.037 53.858 54.000 -0.298 0.000 0.844 46 D CB -0.049 40.621 40.800 -0.217 0.000 0.925 46 D HN 0.164 nan 8.370 nan 0.000 0.513 47 R N 0.471 120.538 120.500 -0.720 0.000 2.834 47 R HA 0.677 4.942 4.340 -0.125 0.000 0.362 47 R C -0.565 175.348 176.300 -0.645 0.000 1.147 47 R CA -0.303 55.035 56.100 -1.270 0.000 1.125 47 R CB 1.001 30.700 30.300 -1.003 0.000 1.361 47 R HN 0.220 nan 8.270 nan 0.000 0.598 48 A N -1.236 121.380 122.820 -0.340 0.000 2.581 48 A HA 0.886 5.131 4.320 -0.125 0.000 0.290 48 A C -0.914 176.629 177.584 -0.068 0.000 1.119 48 A CA -0.316 51.612 52.037 -0.183 0.000 0.670 48 A CB 1.842 20.833 19.000 -0.016 0.000 1.280 48 A HN 0.269 nan 8.150 nan 0.000 0.425 49 G N -0.979 107.701 108.800 -0.199 0.000 2.601 49 G HA2 0.590 4.475 3.960 -0.125 0.000 0.291 49 G HA3 0.590 4.475 3.960 -0.125 0.000 0.291 49 G C -1.884 173.147 174.900 0.218 0.000 1.456 49 G CA -0.429 44.697 45.100 0.043 0.000 0.804 49 G HN 0.819 nan 8.290 nan 0.000 0.499 50 I N 0.117 120.935 120.570 0.414 0.000 2.582 50 I HA 0.490 4.585 4.170 -0.125 0.000 0.292 50 I C -0.213 176.156 176.117 0.420 0.000 1.066 50 I CA -0.842 60.768 61.300 0.517 0.000 1.053 50 I CB 2.617 40.909 38.000 0.487 0.000 1.241 50 I HN 0.281 nan 8.210 nan 0.000 0.421 51 R N 3.415 124.120 120.500 0.341 0.000 2.393 51 R HA 0.689 4.954 4.340 -0.125 0.000 0.310 51 R C 0.272 176.604 176.300 0.054 0.000 0.968 51 R CA -0.038 56.133 56.100 0.118 0.000 0.867 51 R CB 1.750 32.009 30.300 -0.067 0.000 1.124 51 R HN 0.931 nan 8.270 nan 0.000 0.450 52 G N 2.107 110.924 108.800 0.029 0.000 2.593 52 G HA2 -0.295 3.590 3.960 -0.125 0.000 0.237 52 G HA3 -0.295 3.590 3.960 -0.125 0.000 0.237 52 G C -0.955 173.965 174.900 0.033 0.000 1.312 52 G CA -0.413 44.681 45.100 -0.010 0.000 0.896 52 G HN 0.591 nan 8.290 nan 0.000 0.574 53 R N -0.783 119.712 120.500 -0.008 0.000 2.514 53 R HA 0.564 4.829 4.340 -0.125 0.000 0.296 53 R C -0.876 175.445 176.300 0.034 0.000 1.012 53 R CA -0.804 55.337 56.100 0.070 0.000 0.897 53 R CB 0.566 30.904 30.300 0.063 0.000 1.184 53 R HN 0.349 nan 8.270 nan 0.000 0.440 54 F N 2.051 122.039 119.950 0.064 0.000 2.471 54 F HA 0.108 4.665 4.527 0.050 0.000 0.353 54 F C 1.324 177.146 175.800 0.037 0.000 1.113 54 F CA 0.547 58.582 58.000 0.058 0.000 1.262 54 F CB 1.169 40.201 39.000 0.054 0.000 1.146 54 F HN 0.526 nan 8.300 nan 0.000 0.578 55 S N 1.230 117.044 115.700 0.189 0.000 2.596 55 S HA 0.042 4.437 4.470 -0.125 0.000 0.260 55 S C 0.814 175.477 174.600 0.105 0.000 1.336 55 S CA -0.713 57.552 58.200 0.109 0.000 0.993 55 S CB 0.701 63.946 63.200 0.074 0.000 0.923 55 S HN 0.600 nan 8.310 nan 0.000 0.567 56 D N 0.689 121.119 120.400 0.051 0.000 2.123 56 D HA -0.102 4.463 4.640 -0.125 0.000 0.196 56 D C 2.033 178.336 176.300 0.005 0.000 0.992 56 D CA 1.090 55.104 54.000 0.024 0.000 0.833 56 D CB -0.723 40.069 40.800 -0.012 0.000 0.954 56 D HN 0.347 nan 8.370 nan 0.000 0.455 57 V N 1.556 121.455 119.914 -0.026 0.000 2.307 57 V HA -0.192 3.853 4.120 -0.125 0.000 0.245 57 V C 1.874 177.862 176.094 -0.178 0.000 1.045 57 V CA 1.740 63.963 62.300 -0.128 0.000 1.024 57 V CB -0.358 31.403 31.823 -0.104 0.000 0.651 57 V HN 0.077 nan 8.190 nan 0.000 0.449 58 D N 0.207 120.626 120.400 0.031 0.000 2.183 58 D HA -0.052 4.513 4.640 -0.125 0.000 0.203 58 D C 2.184 178.553 176.300 0.115 0.000 0.969 58 D CA 1.434 55.539 54.000 0.175 0.000 0.842 58 D CB -0.120 40.913 40.800 0.388 0.000 0.957 58 D HN 0.444 nan 8.370 nan 0.000 0.484 59 A N 0.252 123.124 122.820 0.087 0.000 1.898 59 A HA -0.191 4.054 4.320 -0.125 0.000 0.216 59 A C 2.154 179.719 177.584 -0.032 0.000 1.181 59 A CA 1.018 53.034 52.037 -0.035 0.000 0.620 59 A CB -1.033 17.986 19.000 0.031 0.000 0.819 59 A HN 0.360 nan 8.150 nan 0.000 0.442 60 Y N -0.025 120.210 120.300 -0.109 0.000 2.145 60 Y HA -0.311 4.159 4.550 -0.133 0.000 0.286 60 Y C 2.404 178.299 175.900 -0.008 0.000 1.145 60 Y CA 2.344 60.392 58.100 -0.088 0.000 1.148 60 Y CB -0.382 38.000 38.460 -0.130 0.000 0.981 60 Y HN 0.545 nan 8.280 nan 0.000 0.507 61 H N -1.153 117.853 119.070 -0.107 0.000 2.389 61 H HA -0.160 4.321 4.556 -0.126 0.000 0.299 61 H C 2.003 177.207 175.328 -0.206 0.000 1.081 61 H CA 0.857 56.790 56.048 -0.191 0.000 1.345 61 H CB 0.039 29.783 29.762 -0.029 0.000 1.393 61 H HN 0.350 nan 8.280 nan 0.000 0.520 62 L N 1.165 122.328 121.223 -0.101 0.000 2.093 62 L HA -0.152 4.113 4.340 -0.125 0.000 0.208 62 L C 1.431 178.148 176.870 -0.255 0.000 1.085 62 L CA 1.645 56.330 54.840 -0.258 0.000 0.755 62 L CB -0.391 41.341 42.059 -0.546 0.000 0.904 62 L HN 0.150 nan 8.230 nan 0.000 0.435 63 D N -0.698 119.559 120.400 -0.239 0.000 2.117 63 D HA -0.200 4.364 4.640 -0.125 0.000 0.197 63 D C 2.145 178.350 176.300 -0.158 0.000 0.987 63 D CA 1.374 55.256 54.000 -0.197 0.000 0.829 63 D CB -0.020 40.689 40.800 -0.150 0.000 0.961 63 D HN 0.566 nan 8.370 nan 0.000 0.460 64 Q N 0.115 119.784 119.800 -0.219 0.000 2.083 64 Q HA 0.049 4.314 4.340 -0.125 0.000 0.198 64 Q C 2.158 178.083 176.000 -0.126 0.000 0.969 64 Q CA 1.116 56.800 55.803 -0.197 0.000 0.838 64 Q CB 0.014 28.577 28.738 -0.291 0.000 0.900 64 Q HN 0.184 nan 8.270 nan 0.000 0.436 65 A N 0.410 123.164 122.820 -0.110 0.000 1.970 65 A HA -0.130 4.115 4.320 -0.125 0.000 0.216 65 A C 1.788 179.343 177.584 -0.047 0.000 1.170 65 A CA 0.496 52.485 52.037 -0.079 0.000 0.645 65 A CB -0.589 18.370 19.000 -0.069 0.000 0.816 65 A HN 0.351 nan 8.150 nan 0.000 0.447 66 F N 1.551 121.371 119.950 -0.217 0.000 2.063 66 F HA -0.128 4.327 4.527 -0.121 0.000 0.298 66 F C -0.598 175.101 175.800 -0.169 0.000 1.109 66 F CA 2.199 60.058 58.000 -0.234 0.000 1.212 66 F CB -1.286 37.502 39.000 -0.354 0.000 0.973 66 F HN 0.175 nan 8.300 nan 0.000 0.480 67 P HA -0.149 nan 4.420 nan 0.000 0.217 67 P C 2.080 179.249 177.300 -0.218 0.000 1.150 67 P CA 1.586 64.547 63.100 -0.232 0.000 0.832 67 P CB -0.117 31.520 31.700 -0.104 0.000 0.787 68 L N -1.872 119.255 121.223 -0.160 0.000 2.056 68 L HA -0.100 4.165 4.340 -0.125 0.000 0.207 68 L C 1.624 178.405 176.870 -0.148 0.000 1.078 68 L CA 0.715 55.477 54.840 -0.129 0.000 0.749 68 L CB -1.006 40.996 42.059 -0.096 0.000 0.901 68 L HN -0.014 nan 8.230 nan 0.000 0.433 72 Q N 1.349 121.091 119.800 -0.097 0.000 2.079 72 Q HA 0.014 4.279 4.340 -0.125 0.000 0.200 72 Q C 1.958 177.922 176.000 -0.058 0.000 0.974 72 Q CA 1.326 57.089 55.803 -0.067 0.000 0.840 72 Q CB 0.019 28.721 28.738 -0.060 0.000 0.898 72 Q HN 0.257 nan 8.270 nan 0.000 0.430 73 L N 0.592 121.771 121.223 -0.074 0.000 2.141 73 L HA -0.181 4.084 4.340 -0.125 0.000 0.209 73 L C 2.123 178.962 176.870 -0.052 0.000 1.094 73 L CA 1.088 55.896 54.840 -0.054 0.000 0.763 73 L CB -0.324 41.699 42.059 -0.061 0.000 0.908 73 L HN 0.244 nan 8.230 nan 0.000 0.437 74 E N 0.072 120.227 120.200 -0.074 0.000 2.106 74 E HA -0.085 4.190 4.350 -0.125 0.000 0.192 74 E C 1.020 177.590 176.600 -0.049 0.000 0.984 74 E CA 0.378 56.736 56.400 -0.070 0.000 0.806 74 E CB 0.020 29.665 29.700 -0.092 0.000 0.750 74 E HN 0.363 nan 8.360 nan 0.000 0.458 78 T N 0.072 114.615 114.554 -0.019 0.000 2.746 78 T HA -0.102 4.172 4.350 -0.125 0.000 0.267 78 T C 1.537 176.229 174.700 -0.013 0.000 1.039 78 T CA 1.739 63.828 62.100 -0.018 0.000 1.142 78 T CB -0.321 68.534 68.868 -0.021 0.000 0.866 78 T HN 0.498 nan 8.240 nan 0.000 0.444 79 G N -0.272 108.523 108.800 -0.008 0.000 2.683 79 G HA2 0.369 4.254 3.960 -0.125 0.000 0.213 79 G HA3 0.369 4.254 3.960 -0.125 0.000 0.213 79 G C 1.202 176.101 174.900 -0.001 0.000 1.142 79 G CA 0.542 45.640 45.100 -0.004 0.000 0.793 79 G HN 0.793 nan 8.290 nan 0.000 0.534 80 G N -0.085 108.715 108.800 0.000 0.000 2.195 80 G HA2 -0.257 3.628 3.960 -0.125 0.000 0.224 80 G HA3 -0.257 3.628 3.960 -0.125 0.000 0.224 80 G C 0.858 175.765 174.900 0.012 0.000 0.990 80 G CA 0.752 45.853 45.100 0.002 0.000 0.639 80 G HN 0.476 nan 8.290 nan 0.000 0.514 81 E N -0.502 119.712 120.200 0.023 0.000 2.153 81 E HA 0.098 4.373 4.350 -0.125 0.000 0.194 81 E C 0.835 177.489 176.600 0.090 0.000 0.988 81 E CA 0.428 56.855 56.400 0.045 0.000 0.811 81 E CB -0.036 29.702 29.700 0.063 0.000 0.746 81 E HN 0.512 nan 8.360 nan 0.000 0.466 82 L N 2.073 123.340 121.223 0.074 0.000 2.276 82 L HA 0.263 4.528 4.340 -0.125 0.000 0.286 82 L C -0.467 176.432 176.870 0.049 0.000 1.024 82 L CA -0.593 54.301 54.840 0.091 0.000 0.826 82 L CB 1.241 43.342 42.059 0.069 0.000 1.211 82 L HN -0.000 nan 8.230 nan 0.000 0.422 83 N N 5.175 123.907 118.700 0.053 0.000 2.446 83 N HA 0.313 4.978 4.740 -0.125 0.000 0.265 83 N C -2.104 173.389 175.510 -0.028 0.000 0.975 83 N CA -1.930 51.103 53.050 -0.028 0.000 0.928 83 N CB 2.471 40.905 38.487 -0.089 0.000 1.160 83 N HN 0.160 nan 8.380 nan 0.000 0.495 84 P HA -0.067 nan 4.420 nan 0.000 0.218 84 P C 0.583 177.872 177.300 -0.020 0.000 1.146 84 P CA 1.334 64.427 63.100 -0.012 0.000 0.813 84 P CB 0.356 32.037 31.700 -0.033 0.000 0.778 85 R N -2.463 117.959 120.500 -0.131 0.000 2.300 85 R HA 0.109 4.374 4.340 -0.125 0.000 0.199 85 R C 0.322 176.626 176.300 0.006 0.000 0.920 85 R CA 0.239 56.263 56.100 -0.126 0.000 1.046 85 R CB -0.160 29.992 30.300 -0.247 0.000 0.984 85 R HN 0.457 nan 8.270 nan 0.000 0.493 86 H N 0.029 119.134 119.070 0.059 0.000 2.589 86 H HA 0.151 4.631 4.556 -0.126 0.000 0.351 86 H C -0.604 174.783 175.328 0.097 0.000 1.074 86 H CA -1.045 55.041 56.048 0.063 0.000 1.203 86 H CB 1.795 31.582 29.762 0.042 0.000 1.558 86 H HN -0.190 nan 8.280 nan 0.000 0.522 87 Q N 3.202 123.135 119.800 0.220 0.000 2.313 87 Q HA 0.099 4.364 4.340 -0.125 0.000 0.266 87 Q C -1.276 174.860 176.000 0.227 0.000 0.989 87 Q CA 0.157 56.063 55.803 0.171 0.000 0.890 87 Q CB 0.528 29.329 28.738 0.105 0.000 1.200 87 Q HN 0.836 nan 8.270 nan 0.000 0.396 88 H N 0.933 120.053 119.070 0.084 0.000 3.159 88 H HA 0.263 4.745 4.556 -0.123 0.000 0.313 88 H C -1.634 173.735 175.328 0.067 0.000 1.071 88 H CA -0.279 55.811 56.048 0.070 0.000 1.451 88 H CB 0.765 30.574 29.762 0.079 0.000 2.075 88 H HN 0.531 nan 8.280 nan 0.000 0.443 89 T N 5.328 119.638 114.554 -0.407 0.000 2.771 89 T HA 0.486 4.761 4.350 -0.125 0.000 0.291 89 T C 0.031 174.477 174.700 -0.424 0.000 0.954 89 T CA -0.206 61.723 62.100 -0.285 0.000 1.045 89 T CB 0.474 69.263 68.868 -0.132 0.000 0.917 89 T HN 0.531 nan 8.240 nan 0.000 0.484 90 V N 1.471 121.260 119.914 -0.209 0.000 2.630 90 V HA 0.846 4.891 4.120 -0.125 0.000 0.305 90 V C -0.140 175.898 176.094 -0.093 0.000 1.046 90 V CA -0.653 61.574 62.300 -0.122 0.000 0.934 90 V CB 1.838 33.654 31.823 -0.011 0.000 1.003 90 V HN 0.776 nan 8.190 nan 0.000 0.451 91 T N 5.721 120.214 114.554 -0.101 0.000 2.812 91 T HA 0.710 4.985 4.350 -0.125 0.000 0.282 91 T C -0.505 174.025 174.700 -0.283 0.000 0.990 91 T CA -0.283 61.692 62.100 -0.209 0.000 0.960 91 T CB 1.087 69.826 68.868 -0.215 0.000 0.948 91 T HN 0.672 nan 8.240 nan 0.000 0.438 92 L N 2.891 123.886 121.223 -0.381 0.000 2.341 92 L HA 0.659 4.924 4.340 -0.125 0.000 0.267 92 L C -1.328 175.236 176.870 -0.510 0.000 1.009 92 L CA -1.197 53.466 54.840 -0.294 0.000 0.819 92 L CB 1.787 43.763 42.059 -0.138 0.000 1.323 92 L HN 0.642 nan 8.230 nan 0.000 0.425 93 Y N 0.822 121.097 120.300 -0.043 0.000 2.391 93 Y HA 0.750 5.222 4.550 -0.130 0.000 0.341 93 Y C -0.029 175.836 175.900 -0.059 0.000 0.965 93 Y CA -0.756 57.312 58.100 -0.054 0.000 1.067 93 Y CB 2.256 40.691 38.460 -0.042 0.000 1.199 93 Y HN 0.572 nan 8.280 nan 0.000 0.450 94 A N 2.628 125.484 122.820 0.061 0.000 2.540 94 A HA 0.654 4.899 4.320 -0.125 0.000 0.297 94 A C -0.746 176.803 177.584 -0.058 0.000 1.056 94 A CA -1.262 50.769 52.037 -0.010 0.000 0.700 94 A CB 1.038 20.014 19.000 -0.039 0.000 1.280 94 A HN 0.641 nan 8.150 nan 0.000 0.398 95 K N 0.932 121.254 120.400 -0.130 0.000 3.156 95 K HA -0.228 4.017 4.320 -0.125 0.000 0.266 95 K C 1.046 177.477 176.600 -0.282 0.000 0.966 95 K CA 1.590 57.693 56.287 -0.307 0.000 0.719 95 K CB -1.977 30.328 32.500 -0.325 0.000 1.333 95 K HN 2.569 nan 8.250 nan 0.000 0.468 96 G N -0.966 107.766 108.800 -0.114 0.000 2.168 96 G HA2 -0.326 3.559 3.960 -0.125 0.000 0.263 96 G HA3 -0.326 3.559 3.960 -0.125 0.000 0.263 96 G C 0.136 175.091 174.900 0.091 0.000 0.977 96 G CA 0.720 45.828 45.100 0.014 0.000 0.659 96 G HN 0.336 nan 8.290 nan 0.000 0.533 97 L N -0.081 121.179 121.223 0.062 0.000 2.333 97 L HA 0.715 4.980 4.340 -0.125 0.000 0.269 97 L C 0.167 177.021 176.870 -0.026 0.000 1.010 97 L CA -0.956 53.914 54.840 0.050 0.000 0.818 97 L CB 2.261 44.352 42.059 0.054 0.000 1.306 97 L HN 0.042 nan 8.230 nan 0.000 0.430 98 T N 0.441 114.860 114.554 -0.226 0.000 2.797 98 T HA 0.320 4.595 4.350 -0.125 0.000 0.279 98 T C -0.931 173.449 174.700 -0.533 0.000 0.991 98 T CA -0.333 61.491 62.100 -0.460 0.000 0.979 98 T CB 1.341 69.832 68.868 -0.629 0.000 0.943 98 T HN 0.613 nan 8.240 nan 0.000 0.444 99 C N 4.386 123.449 119.300 -0.395 0.000 2.340 99 C HA 0.556 4.941 4.460 -0.125 0.000 0.323 99 C C -0.312 174.583 174.990 -0.159 0.000 1.260 99 C CA -0.569 58.333 59.018 -0.194 0.000 1.464 99 C CB -0.330 27.353 27.740 -0.094 0.000 2.156 99 C HN 0.948 nan 8.230 nan 0.000 0.476 100 E N 3.399 123.583 120.200 -0.026 0.000 2.166 100 E HA 0.680 4.955 4.350 -0.125 0.000 0.275 100 E C -0.476 176.159 176.600 0.057 0.000 0.941 100 E CA -0.236 56.174 56.400 0.017 0.000 0.784 100 E CB 1.891 31.657 29.700 0.109 0.000 1.115 100 E HN 0.870 nan 8.360 nan 0.000 0.399 101 A N 3.271 126.111 122.820 0.033 0.000 2.435 101 A HA 0.637 4.882 4.320 -0.125 0.000 0.304 101 A C -1.365 176.263 177.584 0.074 0.000 1.064 101 A CA -0.620 51.459 52.037 0.070 0.000 0.727 101 A CB 1.774 20.803 19.000 0.048 0.000 1.284 101 A HN 0.583 nan 8.150 nan 0.000 0.415 102 D N 0.206 120.690 120.400 0.139 0.000 2.836 102 D HA 0.299 4.864 4.640 -0.125 0.000 0.215 102 D C 0.820 177.272 176.300 0.254 0.000 1.255 102 D CA 0.519 54.607 54.000 0.147 0.000 0.822 102 D CB 2.020 42.880 40.800 0.101 0.000 1.656 102 D HN 0.546 nan 8.370 nan 0.000 0.511 103 T N 0.394 115.084 114.554 0.226 0.000 3.067 103 T HA 0.074 4.349 4.350 -0.125 0.000 0.261 103 T C 1.723 176.615 174.700 0.320 0.000 1.110 103 T CA 0.394 62.661 62.100 0.278 0.000 1.113 103 T CB -0.184 68.791 68.868 0.178 0.000 0.917 103 T HN 0.561 nan 8.240 nan 0.000 0.499 104 L N 0.401 121.740 121.223 0.193 0.000 4.179 104 L HA -0.230 4.035 4.340 -0.125 0.000 0.418 104 L C 1.342 178.288 176.870 0.127 0.000 1.168 104 L CA 0.389 55.283 54.840 0.090 0.000 0.972 104 L CB -2.418 39.583 42.059 -0.097 0.000 2.005 104 L HN 0.698 nan 8.230 nan 0.000 0.935 105 G N -0.082 108.812 108.800 0.158 0.000 2.225 105 G HA2 -0.379 3.506 3.960 -0.125 0.000 0.267 105 G HA3 -0.379 3.506 3.960 -0.125 0.000 0.267 105 G C 0.870 175.854 174.900 0.140 0.000 1.024 105 G CA 1.077 46.260 45.100 0.138 0.000 0.784 105 G HN 0.869 nan 8.290 nan 0.000 0.507 106 S N -1.600 114.222 115.700 0.204 0.000 2.515 106 S HA 0.103 4.498 4.470 -0.125 0.000 0.231 106 S C 1.506 176.187 174.600 0.136 0.000 0.987 106 S CA 0.940 59.290 58.200 0.250 0.000 0.936 106 S CB -0.411 63.091 63.200 0.503 0.000 0.766 106 S HN 1.629 nan 8.310 nan 0.000 0.528 107 C N 1.009 120.353 119.300 0.073 0.000 3.896 107 C HA 0.074 4.459 4.460 -0.125 0.000 0.300 107 C C 1.558 176.500 174.990 -0.080 0.000 1.322 107 C CA 0.214 59.231 59.018 -0.003 0.000 2.130 107 C CB -2.614 25.126 27.740 -0.001 0.000 1.363 107 C HN 1.171 nan 8.230 nan 0.000 0.642 108 G N -2.136 106.594 108.800 -0.117 0.000 3.509 108 G HA2 0.094 3.979 3.960 -0.125 0.000 0.220 108 G HA3 0.094 3.979 3.960 -0.125 0.000 0.220 108 G C -0.420 174.219 174.900 -0.434 0.000 0.951 108 G CA 0.183 45.091 45.100 -0.319 0.000 0.844 108 G HN 0.608 nan 8.290 nan 0.000 0.568 109 Y N -0.557 119.735 120.300 -0.012 0.000 2.570 109 Y HA 0.706 5.182 4.550 -0.124 0.000 0.345 109 Y C -0.342 175.489 175.900 -0.114 0.000 1.014 109 Y CA -1.400 56.615 58.100 -0.142 0.000 1.063 109 Y CB 2.776 41.028 38.460 -0.347 0.000 1.272 109 Y HN -0.002 nan 8.280 nan 0.000 0.477 110 V N 2.186 122.093 119.914 -0.010 0.000 2.482 110 V HA 0.303 4.348 4.120 -0.125 0.000 0.295 110 V C -1.422 174.633 176.094 -0.065 0.000 1.026 110 V CA -1.146 61.180 62.300 0.045 0.000 0.856 110 V CB 0.961 32.814 31.823 0.050 0.000 1.001 110 V HN 0.540 nan 8.190 nan 0.000 0.424 111 Y N 5.257 125.609 120.300 0.087 0.000 2.313 111 Y HA 0.696 5.170 4.550 -0.128 0.000 0.332 111 Y C 0.211 176.141 175.900 0.050 0.000 1.071 111 Y CA -0.604 57.526 58.100 0.050 0.000 1.169 111 Y CB 1.085 39.574 38.460 0.048 0.000 1.192 111 Y HN 0.412 nan 8.280 nan 0.000 0.487 112 L N 2.695 124.005 121.223 0.146 0.000 2.323 112 L HA 0.974 5.239 4.340 -0.125 0.000 0.265 112 L C -0.579 176.370 176.870 0.131 0.000 1.012 112 L CA -1.361 53.556 54.840 0.129 0.000 0.820 112 L CB 2.126 44.263 42.059 0.130 0.000 1.334 112 L HN 0.676 nan 8.230 nan 0.000 0.427 113 A N 1.725 124.669 122.820 0.206 0.000 2.402 113 A HA 0.764 5.008 4.320 -0.125 0.000 0.291 113 A C -1.315 176.476 177.584 0.346 0.000 1.051 113 A CA -0.425 51.806 52.037 0.323 0.000 0.716 113 A CB 1.672 20.901 19.000 0.382 0.000 1.223 113 A HN 0.337 nan 8.150 nan 0.000 0.425 114 V N 3.542 123.724 119.914 0.446 0.000 2.588 114 V HA 0.752 4.797 4.120 -0.125 0.000 0.304 114 V C -0.880 175.523 176.094 0.514 0.000 1.042 114 V CA -0.474 62.031 62.300 0.341 0.000 0.877 114 V CB 1.040 33.092 31.823 0.383 0.000 0.996 114 V HN 0.994 nan 8.190 nan 0.000 0.425 115 Y N 3.160 123.650 120.300 0.317 0.000 2.625 115 Y HA 0.805 5.269 4.550 -0.143 0.000 0.338 115 Y C -3.208 172.846 175.900 0.256 0.000 1.123 115 Y CA -3.565 54.720 58.100 0.309 0.000 1.046 115 Y CB 1.252 39.815 38.460 0.171 0.000 1.299 115 Y HN 0.354 nan 8.280 nan 0.000 0.464 116 P HA 0.110 nan 4.420 nan 0.000 0.267 116 P C -0.549 176.916 177.300 0.275 0.000 1.205 116 P CA 0.193 63.459 63.100 0.278 0.000 0.765 116 P CB 0.648 32.479 31.700 0.218 0.000 0.828 117 T N 6.344 121.011 114.554 0.189 0.000 2.784 117 T HA 0.121 4.395 4.350 -0.125 0.000 0.291 117 T C -1.915 172.893 174.700 0.181 0.000 0.942 117 T CA -0.613 61.606 62.100 0.198 0.000 1.161 117 T CB -0.507 68.461 68.868 0.168 0.000 0.885 117 T HN 0.249 nan 8.240 nan 0.000 0.534 118 P HA 0.274 nan 4.420 nan 0.000 0.244 118 P C -0.455 176.900 177.300 0.092 0.000 1.723 118 P CA -0.138 63.040 63.100 0.130 0.000 1.110 118 P CB -0.214 31.559 31.700 0.123 0.000 1.972 119 A N 1.889 124.757 122.820 0.080 0.000 3.245 119 A HA 0.674 4.919 4.320 -0.125 0.000 0.282 119 A C 0.403 178.013 177.584 0.043 0.000 1.417 119 A CA -0.149 51.919 52.037 0.052 0.000 1.149 119 A CB -0.252 18.774 19.000 0.043 0.000 1.155 119 A HN 0.421 nan 8.150 nan 0.000 0.602 120 A N 0.000 122.844 122.820 0.040 0.000 2.254 120 A HA 0.000 4.245 4.320 -0.125 0.000 0.244 120 A CA 0.000 52.056 52.037 0.031 0.000 0.836 120 A CB 0.000 19.021 19.000 0.035 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486