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 2i9z_1_B DATA FIRST_RESID 2 DATA SEQUENCE KVTDVRLRKI QTDGRXKALV SITLDEAFVI HDLRVIEGNS GLFVAXPSKR DATA SEQUENCE TPDGEFRDIA HPINSDXRQE IQDAVXKVYD ETD 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.606 176.600 0.009 0.000 0.988 2 K CA 0.000 56.290 56.287 0.004 0.000 0.838 2 K CB 0.000 32.503 32.500 0.005 0.000 1.064 3 V N 2.745 122.664 119.914 0.009 0.000 2.387 3 V HA 0.048 4.166 4.120 -0.004 0.000 0.260 3 V C 1.325 177.426 176.094 0.011 0.000 1.054 3 V CA 0.349 62.655 62.300 0.011 0.000 0.967 3 V CB 0.343 32.171 31.823 0.009 0.000 1.036 3 V HN 1.033 nan 8.190 nan 0.000 0.481 4 T N -0.409 114.153 114.554 0.013 0.000 3.044 4 T HA 0.170 4.517 4.350 -0.004 0.000 0.250 4 T C 0.225 174.930 174.700 0.009 0.000 1.081 4 T CA 0.145 62.251 62.100 0.011 0.000 1.040 4 T CB 0.228 69.104 68.868 0.013 0.000 0.962 4 T HN 0.574 nan 8.240 nan 0.000 0.506 5 D N -0.299 120.105 120.400 0.007 0.000 2.803 5 D HA 0.527 5.165 4.640 -0.004 0.000 0.218 5 D C -1.833 174.470 176.300 0.005 0.000 1.245 5 D CA -0.486 53.517 54.000 0.005 0.000 0.821 5 D CB 2.405 43.206 40.800 0.001 0.000 1.626 5 D HN -0.006 nan 8.370 nan 0.000 0.487 6 V N 2.947 122.867 119.914 0.010 0.000 2.623 6 V HA 0.618 4.736 4.120 -0.004 0.000 0.304 6 V C -0.469 175.638 176.094 0.021 0.000 1.054 6 V CA -0.681 61.628 62.300 0.015 0.000 0.882 6 V CB 1.887 33.724 31.823 0.022 0.000 1.002 6 V HN 0.473 nan 8.190 nan 0.000 0.424 7 R N 3.932 124.447 120.500 0.026 0.000 2.480 7 R HA 0.896 5.233 4.340 -0.004 0.000 0.306 7 R C -1.329 174.996 176.300 0.043 0.000 0.958 7 R CA -0.430 55.690 56.100 0.033 0.000 0.861 7 R CB 1.637 31.962 30.300 0.041 0.000 1.171 7 R HN 0.723 nan 8.270 nan 0.000 0.445 8 L N 0.140 121.388 121.223 0.041 0.000 2.469 8 L HA 0.746 5.084 4.340 -0.004 0.000 0.256 8 L C -1.287 175.604 176.870 0.035 0.000 1.006 8 L CA -0.906 53.964 54.840 0.050 0.000 0.832 8 L CB 1.971 44.078 42.059 0.079 0.000 1.421 8 L HN 0.616 nan 8.230 nan 0.000 0.410 9 R N 0.523 121.044 120.500 0.035 0.000 2.480 9 R HA 0.621 4.958 4.340 -0.004 0.000 0.306 9 R C -1.124 175.195 176.300 0.031 0.000 0.958 9 R CA -0.866 55.246 56.100 0.019 0.000 0.861 9 R CB 1.675 31.980 30.300 0.009 0.000 1.171 9 R HN 0.610 nan 8.270 nan 0.000 0.445 10 K N 2.977 123.383 120.400 0.011 0.000 2.368 10 K HA 0.165 4.483 4.320 -0.004 0.000 0.282 10 K C -0.274 176.335 176.600 0.014 0.000 1.035 10 K CA -0.331 55.968 56.287 0.021 0.000 0.973 10 K CB 0.747 33.211 32.500 -0.060 0.000 0.957 10 K HN 0.400 nan 8.250 nan 0.000 0.474 11 I N 3.194 123.782 120.570 0.031 0.000 2.365 11 I HA -0.026 4.141 4.170 -0.004 0.000 0.291 11 I C 0.355 176.479 176.117 0.012 0.000 1.004 11 I CA -0.189 61.120 61.300 0.016 0.000 1.311 11 I CB 1.374 39.382 38.000 0.013 0.000 1.401 11 I HN 0.456 nan 8.210 nan 0.000 0.491 12 Q N 4.200 124.002 119.800 0.003 0.000 2.348 12 Q HA 0.453 4.790 4.340 -0.004 0.000 0.251 12 Q C -0.247 175.755 176.000 0.004 0.000 1.113 12 Q CA -0.245 55.559 55.803 0.001 0.000 0.902 12 Q CB 0.602 29.338 28.738 -0.004 0.000 1.333 12 Q HN 0.597 nan 8.270 nan 0.000 0.457 13 T N 1.085 115.644 114.554 0.007 0.000 2.942 13 T HA 0.152 4.500 4.350 -0.004 0.000 0.327 13 T C -0.842 173.862 174.700 0.008 0.000 1.360 13 T CA -0.553 61.551 62.100 0.006 0.000 1.055 13 T CB 1.260 70.131 68.868 0.005 0.000 1.261 13 T HN 0.725 nan 8.240 nan 0.000 0.485 14 D N 1.141 121.545 120.400 0.006 0.000 2.339 14 D HA 0.224 4.861 4.640 -0.004 0.000 0.217 14 D C 1.095 177.398 176.300 0.004 0.000 1.050 14 D CA -0.152 53.852 54.000 0.006 0.000 0.856 14 D CB -0.267 40.536 40.800 0.006 0.000 0.922 14 D HN 0.621 nan 8.370 nan 0.000 0.518 15 G N 0.039 108.840 108.800 0.001 0.000 2.606 15 G HA2 0.295 4.253 3.960 -0.004 0.000 0.252 15 G HA3 0.295 4.253 3.960 -0.004 0.000 0.252 15 G C 0.273 175.167 174.900 -0.010 0.000 1.206 15 G CA -0.742 44.355 45.100 -0.004 0.000 0.861 15 G HN -0.002 nan 8.290 nan 0.000 0.561 19 A N 0.490 123.327 122.820 0.027 0.000 2.583 19 A HA 0.546 4.863 4.320 -0.004 0.000 0.298 19 A C -2.127 175.462 177.584 0.008 0.000 1.055 19 A CA -0.649 51.425 52.037 0.062 0.000 0.714 19 A CB 0.962 20.071 19.000 0.180 0.000 1.277 19 A HN -0.053 nan 8.150 nan 0.000 0.406 20 L N 1.822 123.057 121.223 0.019 0.000 2.307 20 L HA 0.772 5.110 4.340 -0.004 0.000 0.282 20 L C -0.449 176.441 176.870 0.034 0.000 1.051 20 L CA -0.365 54.484 54.840 0.015 0.000 0.804 20 L CB 1.339 43.406 42.059 0.013 0.000 1.197 20 L HN 0.577 nan 8.230 nan 0.000 0.431 21 V N 2.459 122.394 119.914 0.036 0.000 2.760 21 V HA 0.611 4.729 4.120 -0.004 0.000 0.309 21 V C -0.307 175.823 176.094 0.058 0.000 1.077 21 V CA -0.684 61.641 62.300 0.043 0.000 0.910 21 V CB 2.268 34.104 31.823 0.022 0.000 1.008 21 V HN 0.840 nan 8.190 nan 0.000 0.424 22 S N 4.574 120.310 115.700 0.060 0.000 2.513 22 S HA 0.843 5.310 4.470 -0.004 0.000 0.299 22 S C -0.531 174.057 174.600 -0.020 0.000 1.087 22 S CA -0.573 57.640 58.200 0.021 0.000 1.012 22 S CB 1.757 65.005 63.200 0.080 0.000 1.044 22 S HN 0.779 nan 8.310 nan 0.000 0.485 23 I N -0.744 119.790 120.570 -0.060 0.000 2.608 23 I HA 0.729 4.896 4.170 -0.004 0.000 0.295 23 I C -0.841 175.244 176.117 -0.053 0.000 1.049 23 I CA -0.608 60.671 61.300 -0.035 0.000 1.063 23 I CB 2.312 40.308 38.000 -0.006 0.000 1.248 23 I HN 0.356 nan 8.210 nan 0.000 0.424 24 T N 6.381 120.920 114.554 -0.024 0.000 2.794 24 T HA 0.587 4.935 4.350 -0.004 0.000 0.280 24 T C -0.218 174.500 174.700 0.031 0.000 0.987 24 T CA -0.479 61.617 62.100 -0.006 0.000 0.993 24 T CB 1.357 70.219 68.868 -0.010 0.000 0.939 24 T HN 0.409 nan 8.240 nan 0.000 0.449 25 L N 3.071 124.338 121.223 0.074 0.000 2.272 25 L HA 0.376 4.714 4.340 -0.004 0.000 0.289 25 L C 0.127 177.037 176.870 0.066 0.000 1.032 25 L CA -0.740 54.142 54.840 0.070 0.000 0.810 25 L CB 0.616 42.727 42.059 0.087 0.000 1.205 25 L HN 0.656 nan 8.230 nan 0.000 0.422 26 D N 2.390 122.812 120.400 0.038 0.000 2.811 26 D HA -0.231 4.407 4.640 -0.004 0.000 0.231 26 D C 0.577 176.898 176.300 0.035 0.000 1.157 26 D CA 1.337 55.355 54.000 0.030 0.000 0.716 26 D CB -0.687 40.127 40.800 0.024 0.000 1.077 26 D HN 0.906 nan 8.370 nan 0.000 0.428 27 E N -3.460 116.760 120.200 0.033 0.000 3.065 27 E HA -0.332 4.016 4.350 -0.004 0.000 0.277 27 E C 0.866 177.489 176.600 0.039 0.000 1.008 27 E CA 0.996 57.413 56.400 0.028 0.000 0.864 27 E CB -1.275 28.436 29.700 0.020 0.000 1.439 27 E HN 0.602 nan 8.360 nan 0.000 0.445 28 A N -0.602 122.260 122.820 0.069 0.000 2.242 28 A HA 0.470 4.787 4.320 -0.004 0.000 0.205 28 A C -0.023 177.665 177.584 0.173 0.000 1.353 28 A CA 0.045 52.142 52.037 0.099 0.000 1.005 28 A CB 0.845 19.904 19.000 0.098 0.000 1.127 28 A HN 0.174 nan 8.150 nan 0.000 0.498 29 F N 0.494 120.431 119.950 -0.020 0.000 2.607 29 F HA 0.493 5.021 4.527 0.003 0.000 0.322 29 F C -0.669 175.098 175.800 -0.054 0.000 1.176 29 F CA -1.059 56.924 58.000 -0.028 0.000 0.977 29 F CB 2.056 41.044 39.000 -0.020 0.000 1.242 29 F HN 0.147 nan 8.300 nan 0.000 0.465 30 V N 5.249 124.920 119.914 -0.405 0.000 2.532 30 V HA 0.742 4.860 4.120 -0.004 0.000 0.295 30 V C -0.765 175.054 176.094 -0.458 0.000 1.041 30 V CA -0.503 61.585 62.300 -0.353 0.000 0.926 30 V CB 1.704 33.308 31.823 -0.365 0.000 0.992 30 V HN 0.652 nan 8.190 nan 0.000 0.457 31 I N 5.192 125.589 120.570 -0.289 0.000 2.406 31 I HA 0.557 4.725 4.170 -0.004 0.000 0.290 31 I C -0.151 175.805 176.117 -0.268 0.000 0.999 31 I CA -0.522 60.666 61.300 -0.186 0.000 1.124 31 I CB 1.552 39.571 38.000 0.032 0.000 1.289 31 I HN 0.691 nan 8.210 nan 0.000 0.441 32 H N 3.572 122.637 119.070 -0.008 0.000 2.615 32 H HA 0.257 4.811 4.556 -0.002 0.000 0.346 32 H C -0.221 175.113 175.328 0.009 0.000 1.200 32 H CA -0.413 55.632 56.048 -0.006 0.000 1.264 32 H CB 1.657 31.409 29.762 -0.017 0.000 1.699 32 H HN 0.659 nan 8.280 nan 0.000 0.567 33 D N 0.089 120.582 120.400 0.156 0.000 3.051 33 D HA -0.159 4.479 4.640 -0.004 0.000 0.218 33 D C -0.908 175.423 176.300 0.051 0.000 1.129 33 D CA 0.177 54.227 54.000 0.084 0.000 0.868 33 D CB -1.254 39.596 40.800 0.082 0.000 1.100 33 D HN 0.215 nan 8.370 nan 0.000 0.429 34 L N 0.293 121.542 121.223 0.043 0.000 2.464 34 L HA 0.487 4.825 4.340 -0.004 0.000 0.264 34 L C 1.173 178.033 176.870 -0.017 0.000 1.199 34 L CA 0.661 55.509 54.840 0.014 0.000 0.818 34 L CB 0.676 42.742 42.059 0.010 0.000 1.102 34 L HN 0.032 nan 8.230 nan 0.000 0.473 35 R N 0.373 120.837 120.500 -0.060 0.000 2.673 35 R HA 0.598 4.936 4.340 -0.004 0.000 0.281 35 R C -1.571 174.602 176.300 -0.211 0.000 0.991 35 R CA -0.967 55.065 56.100 -0.114 0.000 0.896 35 R CB 2.016 32.239 30.300 -0.127 0.000 1.201 35 R HN 0.239 nan 8.270 nan 0.000 0.457 36 V N 4.807 124.583 119.914 -0.229 0.000 2.432 36 V HA 0.290 4.408 4.120 -0.004 0.000 0.271 36 V C 0.059 175.897 176.094 -0.427 0.000 1.046 36 V CA -0.258 61.816 62.300 -0.375 0.000 0.945 36 V CB 0.969 32.513 31.823 -0.465 0.000 0.992 36 V HN 0.515 nan 8.190 nan 0.000 0.471 37 I N 4.479 124.655 120.570 -0.656 0.000 2.406 37 I HA 0.498 4.666 4.170 -0.004 0.000 0.290 37 I C 0.026 175.867 176.117 -0.461 0.000 0.999 37 I CA -0.521 60.391 61.300 -0.648 0.000 1.124 37 I CB 1.739 39.090 38.000 -1.082 0.000 1.289 37 I HN 0.660 nan 8.210 nan 0.000 0.441 38 E N 3.261 123.331 120.200 -0.217 0.000 2.191 38 E HA 0.747 5.095 4.350 -0.004 0.000 0.274 38 E C -0.400 176.199 176.600 -0.001 0.000 0.948 38 E CA -0.534 55.816 56.400 -0.084 0.000 0.802 38 E CB 2.209 31.878 29.700 -0.053 0.000 1.137 38 E HN 0.876 nan 8.360 nan 0.000 0.397 39 G N 1.971 110.801 108.800 0.051 0.000 2.645 39 G HA2 0.061 4.018 3.960 -0.004 0.000 0.292 39 G HA3 0.061 4.018 3.960 -0.004 0.000 0.292 39 G C -0.292 174.638 174.900 0.050 0.000 1.415 39 G CA -0.670 44.467 45.100 0.061 0.000 0.785 39 G HN 0.648 nan 8.290 nan 0.000 0.483 40 N N -0.403 118.320 118.700 0.039 0.000 2.364 40 N HA -0.108 4.629 4.740 -0.004 0.000 0.183 40 N C 2.254 177.781 175.510 0.028 0.000 1.022 40 N CA 1.408 54.475 53.050 0.029 0.000 0.883 40 N CB 0.173 38.672 38.487 0.021 0.000 0.965 40 N HN 0.422 nan 8.380 nan 0.000 0.438 41 S N -0.776 114.944 115.700 0.034 0.000 2.527 41 S HA 0.316 4.784 4.470 -0.004 0.000 0.222 41 S C 0.893 175.515 174.600 0.038 0.000 0.985 41 S CA 0.169 58.384 58.200 0.025 0.000 0.921 41 S CB 0.296 63.501 63.200 0.008 0.000 0.772 41 S HN 0.389 nan 8.310 nan 0.000 0.529 42 G N 0.382 109.220 108.800 0.062 0.000 2.353 42 G HA2 0.213 4.171 3.960 -0.004 0.000 0.424 42 G HA3 0.213 4.171 3.960 -0.004 0.000 0.424 42 G C -1.529 173.437 174.900 0.109 0.000 1.320 42 G CA -0.947 44.193 45.100 0.067 0.000 0.995 42 G HN 0.187 nan 8.290 nan 0.000 0.580 43 L N 0.511 121.771 121.223 0.062 0.000 2.334 43 L HA 0.838 5.176 4.340 -0.004 0.000 0.277 43 L C 0.292 177.228 176.870 0.110 0.000 1.075 43 L CA -0.140 54.698 54.840 -0.002 0.000 0.804 43 L CB 0.600 42.586 42.059 -0.122 0.000 1.174 43 L HN 0.801 nan 8.230 nan 0.000 0.438 44 F N 0.702 120.588 119.950 -0.107 0.000 2.643 44 F HA 0.713 5.237 4.527 -0.005 0.000 0.314 44 F C -0.921 174.819 175.800 -0.101 0.000 1.096 44 F CA -1.272 56.675 58.000 -0.089 0.000 0.953 44 F CB 1.129 40.093 39.000 -0.060 0.000 1.345 44 F HN -0.030 nan 8.300 nan 0.000 0.468 45 V N 2.770 122.702 119.914 0.029 0.000 2.333 45 V HA 0.741 4.859 4.120 -0.004 0.000 0.274 45 V C 0.511 176.652 176.094 0.079 0.000 1.028 45 V CA -0.264 62.002 62.300 -0.057 0.000 0.851 45 V CB 0.161 31.965 31.823 -0.030 0.000 1.000 45 V HN 1.164 nan 8.190 nan 0.000 0.456 49 S N 0.382 116.140 115.700 0.098 0.000 2.607 49 S HA 0.927 5.394 4.470 -0.004 0.000 0.273 49 S C -0.954 173.792 174.600 0.243 0.000 1.148 49 S CA -0.857 57.435 58.200 0.153 0.000 0.833 49 S CB 3.054 66.337 63.200 0.139 0.000 1.130 49 S HN 0.924 nan 8.310 nan 0.000 0.470 50 K N 0.129 120.717 120.400 0.313 0.000 2.536 50 K HA 0.583 4.901 4.320 -0.004 0.000 0.269 50 K C -1.154 175.521 176.600 0.126 0.000 0.965 50 K CA -1.059 55.403 56.287 0.291 0.000 0.860 50 K CB 1.602 34.182 32.500 0.133 0.000 1.423 50 K HN 0.616 nan 8.250 nan 0.000 0.438 51 R N 1.620 121.997 120.500 -0.205 0.000 2.370 51 R HA 0.096 4.434 4.340 -0.004 0.000 0.309 51 R C -0.156 176.027 176.300 -0.194 0.000 1.059 51 R CA 0.107 55.920 56.100 -0.478 0.000 0.981 51 R CB 0.517 30.458 30.300 -0.598 0.000 0.972 51 R HN 0.879 nan 8.270 nan 0.000 0.437 52 T N 1.718 116.178 114.554 -0.157 0.000 2.732 52 T HA 0.199 4.547 4.350 -0.004 0.000 0.287 52 T C -1.290 173.364 174.700 -0.077 0.000 0.993 52 T CA -1.393 60.659 62.100 -0.080 0.000 0.966 52 T CB 0.496 69.331 68.868 -0.055 0.000 1.047 52 T HN 0.417 nan 8.240 nan 0.000 0.527 53 P HA -0.131 nan 4.420 nan 0.000 0.226 53 P C 0.067 177.338 177.300 -0.048 0.000 1.154 53 P CA 1.865 64.941 63.100 -0.040 0.000 0.901 53 P CB -0.111 31.571 31.700 -0.029 0.000 0.788 54 D N -4.085 116.281 120.400 -0.057 0.000 2.548 54 D HA 0.444 5.082 4.640 -0.004 0.000 0.214 54 D C 0.575 176.830 176.300 -0.075 0.000 1.345 54 D CA 0.475 54.437 54.000 -0.063 0.000 0.945 54 D CB 0.508 41.282 40.800 -0.044 0.000 1.499 54 D HN 0.096 nan 8.370 nan 0.000 0.579 55 G N 3.343 112.077 108.800 -0.109 0.000 3.349 55 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.202 55 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.202 55 G C 0.076 174.875 174.900 -0.168 0.000 1.588 55 G CA -0.016 45.018 45.100 -0.111 0.000 1.198 55 G HN 0.592 nan 8.290 nan 0.000 0.588 56 E N 0.662 120.779 120.200 -0.137 0.000 2.248 56 E HA 0.712 5.060 4.350 -0.004 0.000 0.272 56 E C -0.747 175.752 176.600 -0.169 0.000 1.008 56 E CA -1.060 55.276 56.400 -0.107 0.000 0.856 56 E CB 0.567 30.260 29.700 -0.012 0.000 1.120 56 E HN 0.185 nan 8.360 nan 0.000 0.397 57 F N 2.376 122.330 119.950 0.008 0.000 2.396 57 F HA 0.470 4.994 4.527 -0.005 0.000 0.343 57 F C 0.746 176.550 175.800 0.008 0.000 1.104 57 F CA -0.174 57.834 58.000 0.013 0.000 1.161 57 F CB 1.077 40.090 39.000 0.022 0.000 1.146 57 F HN 0.243 nan 8.300 nan 0.000 0.522 58 R N 1.151 121.775 120.500 0.207 0.000 2.774 58 R HA 0.323 4.661 4.340 -0.004 0.000 0.272 58 R C -1.806 174.570 176.300 0.127 0.000 1.000 58 R CA -0.914 55.262 56.100 0.127 0.000 0.906 58 R CB 1.000 31.323 30.300 0.037 0.000 1.227 58 R HN 0.429 nan 8.270 nan 0.000 0.468 59 D N 2.602 123.064 120.400 0.103 0.000 2.531 59 D HA 0.010 4.648 4.640 -0.004 0.000 0.239 59 D C 1.040 177.402 176.300 0.103 0.000 1.144 59 D CA 0.558 54.633 54.000 0.124 0.000 0.869 59 D CB 0.481 41.400 40.800 0.197 0.000 1.160 59 D HN 0.492 nan 8.370 nan 0.000 0.484 60 I N 1.066 121.703 120.570 0.112 0.000 2.406 60 I HA -0.097 4.071 4.170 -0.004 0.000 0.249 60 I C 1.193 177.379 176.117 0.115 0.000 1.122 60 I CA 0.880 62.241 61.300 0.101 0.000 1.431 60 I CB 0.068 38.130 38.000 0.103 0.000 1.087 60 I HN 0.304 nan 8.210 nan 0.000 0.424 61 A N -0.412 122.488 122.820 0.133 0.000 2.350 61 A HA 0.661 4.979 4.320 -0.004 0.000 0.324 61 A C -1.184 176.509 177.584 0.181 0.000 1.118 61 A CA -0.166 51.956 52.037 0.143 0.000 0.783 61 A CB 0.573 19.655 19.000 0.136 0.000 1.236 61 A HN 0.345 nan 8.150 nan 0.000 0.457 62 H N 2.292 121.382 119.070 0.034 0.000 3.149 62 H HA 0.542 5.095 4.556 -0.006 0.000 0.334 62 H C -2.694 172.642 175.328 0.012 0.000 1.000 62 H CA -1.047 55.016 56.048 0.025 0.000 1.415 62 H CB 1.485 31.261 29.762 0.023 0.000 1.819 62 H HN 0.575 nan 8.280 nan 0.000 0.486 63 P HA 0.117 nan 4.420 nan 0.000 0.276 63 P C 1.159 178.280 177.300 -0.299 0.000 1.230 63 P CA -0.359 62.597 63.100 -0.240 0.000 0.776 63 P CB 1.185 32.773 31.700 -0.187 0.000 0.888 64 I N 0.226 120.737 120.570 -0.099 0.000 2.406 64 I HA -0.102 4.066 4.170 -0.004 0.000 0.249 64 I C 0.609 176.711 176.117 -0.026 0.000 1.122 64 I CA 0.546 61.838 61.300 -0.013 0.000 1.431 64 I CB -0.882 37.139 38.000 0.035 0.000 1.087 64 I HN 0.315 nan 8.210 nan 0.000 0.424 65 N N -0.137 118.535 118.700 -0.047 0.000 2.402 65 N HA 0.233 4.970 4.740 -0.004 0.000 0.294 65 N C 0.305 175.787 175.510 -0.047 0.000 1.203 65 N CA -0.608 52.422 53.050 -0.032 0.000 0.838 65 N CB 1.353 39.829 38.487 -0.018 0.000 1.306 65 N HN -0.185 nan 8.380 nan 0.000 0.510 66 S N -0.692 114.990 115.700 -0.031 0.000 2.383 66 S HA -0.173 4.295 4.470 -0.004 0.000 0.229 66 S C 0.436 175.019 174.600 -0.028 0.000 1.030 66 S CA 1.338 59.520 58.200 -0.029 0.000 1.002 66 S CB -0.744 62.445 63.200 -0.018 0.000 0.829 66 S HN 0.832 nan 8.310 nan 0.000 0.467 70 Q N 1.764 121.553 119.800 -0.019 0.000 2.084 70 Q HA -0.123 4.215 4.340 -0.004 0.000 0.202 70 Q C 1.589 177.586 176.000 -0.005 0.000 0.978 70 Q CA 2.407 58.205 55.803 -0.008 0.000 0.844 70 Q CB -0.041 28.693 28.738 -0.008 0.000 0.898 70 Q HN 0.437 nan 8.270 nan 0.000 0.426 71 E N -0.576 119.619 120.200 -0.008 0.000 2.085 71 E HA -0.190 4.158 4.350 -0.004 0.000 0.194 71 E C 1.628 178.227 176.600 -0.002 0.000 0.994 71 E CA 1.352 57.749 56.400 -0.005 0.000 0.801 71 E CB -0.044 29.651 29.700 -0.007 0.000 0.743 71 E HN 0.423 nan 8.360 nan 0.000 0.453 72 I N 1.095 121.662 120.570 -0.006 0.000 2.202 72 I HA -0.239 3.929 4.170 -0.004 0.000 0.242 72 I C 2.643 178.761 176.117 0.002 0.000 1.091 72 I CA 1.294 62.593 61.300 -0.002 0.000 1.368 72 I CB -1.523 36.474 38.000 -0.006 0.000 1.058 72 I HN 0.272 nan 8.210 nan 0.000 0.410 73 Q N 1.085 120.887 119.800 0.003 0.000 2.030 73 Q HA -0.232 4.105 4.340 -0.004 0.000 0.204 73 Q C 1.864 177.868 176.000 0.006 0.000 0.986 73 Q CA 2.193 58.000 55.803 0.006 0.000 0.843 73 Q CB 0.067 28.814 28.738 0.016 0.000 0.904 73 Q HN 0.415 nan 8.270 nan 0.000 0.420 74 D N 0.065 120.470 120.400 0.009 0.000 2.104 74 D HA -0.201 4.437 4.640 -0.004 0.000 0.194 74 D C 1.767 178.078 176.300 0.017 0.000 0.994 74 D CA 1.524 55.532 54.000 0.013 0.000 0.830 74 D CB -0.528 40.278 40.800 0.011 0.000 0.959 74 D HN 0.441 nan 8.370 nan 0.000 0.452 75 A N 1.139 123.967 122.820 0.014 0.000 1.908 75 A HA -0.100 4.218 4.320 -0.004 0.000 0.218 75 A C 1.665 179.265 177.584 0.026 0.000 1.181 75 A CA 0.939 52.987 52.037 0.017 0.000 0.627 75 A CB -0.627 18.381 19.000 0.013 0.000 0.818 75 A HN 0.125 nan 8.150 nan 0.000 0.445 79 V N 1.660 121.616 119.914 0.071 0.000 2.379 79 V HA -0.159 3.959 4.120 -0.004 0.000 0.245 79 V C 1.987 178.123 176.094 0.070 0.000 1.044 79 V CA 2.001 64.335 62.300 0.057 0.000 1.036 79 V CB -0.558 31.295 31.823 0.051 0.000 0.664 79 V HN 0.377 nan 8.190 nan 0.000 0.453 80 Y N 1.627 121.921 120.300 -0.009 0.000 2.128 80 Y HA -0.289 4.260 4.550 -0.003 0.000 0.284 80 Y C 2.360 178.254 175.900 -0.010 0.000 1.154 80 Y CA 2.202 60.294 58.100 -0.013 0.000 1.149 80 Y CB -0.207 38.242 38.460 -0.018 0.000 0.976 80 Y HN 0.300 nan 8.280 nan 0.000 0.505 81 D N 0.036 120.498 120.400 0.103 0.000 2.218 81 D HA -0.144 4.493 4.640 -0.004 0.000 0.204 81 D C 1.655 177.920 176.300 -0.059 0.000 0.976 81 D CA 1.406 55.413 54.000 0.012 0.000 0.853 81 D CB -0.199 40.644 40.800 0.072 0.000 0.939 81 D HN 0.586 nan 8.370 nan 0.000 0.481 82 E N -0.445 119.730 120.200 -0.043 0.000 2.481 82 E HA 0.027 4.374 4.350 -0.004 0.000 0.195 82 E C 0.027 176.581 176.600 -0.077 0.000 1.047 82 E CA 0.346 56.719 56.400 -0.045 0.000 0.867 82 E CB 0.414 30.104 29.700 -0.018 0.000 0.858 82 E HN 0.045 nan 8.360 nan 0.000 0.513 83 T N 1.367 115.838 114.554 -0.137 0.000 2.837 83 T HA 0.304 4.652 4.350 -0.004 0.000 0.285 83 T C -0.715 173.881 174.700 -0.173 0.000 0.984 83 T CA -0.569 61.442 62.100 -0.149 0.000 1.049 83 T CB 1.058 69.825 68.868 -0.168 0.000 0.947 83 T HN 0.025 nan 8.240 nan 0.000 0.472 84 D N 0.000 120.331 120.400 -0.115 0.000 6.856 84 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 84 D CA 0.000 53.942 54.000 -0.096 0.000 0.868 84 D CB 0.000 40.727 40.800 -0.122 0.000 0.688 84 D HN 0.000 nan 8.370 nan 0.000 0.683