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 1ibl_1_S DATA FIRST_RESID 2 DATA SEQUENCE PRSLKKGVFV DDHLLEKVLE LNAKGEKRLI KTWSRRSTIV PEMVGHTIAV DATA SEQUENCE YNGKQHVPVY ITENMVGHKL GEFAPTRTYR GHGK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.312 177.300 0.020 0.000 1.155 2 P CA 0.000 63.110 63.100 0.017 0.000 0.800 2 P CB 0.000 31.707 31.700 0.012 0.000 0.726 3 R N 0.375 120.892 120.500 0.027 0.000 2.596 3 R HA 0.821 5.161 4.340 -0.000 0.000 0.267 3 R C -0.168 176.148 176.300 0.026 0.000 1.026 3 R CA -0.536 55.582 56.100 0.031 0.000 1.087 3 R CB 1.496 31.824 30.300 0.047 0.000 1.132 3 R HN 0.165 nan 8.270 nan 0.000 0.531 4 S N 0.121 115.836 115.700 0.025 0.000 2.579 4 S HA 0.589 5.059 4.470 -0.000 0.000 0.272 4 S C -0.549 174.066 174.600 0.024 0.000 1.141 4 S CA -0.643 57.570 58.200 0.022 0.000 0.843 4 S CB 1.238 64.448 63.200 0.016 0.000 1.122 4 S HN 0.616 nan 8.310 nan 0.000 0.468 5 L N 1.748 122.987 121.223 0.026 0.000 2.208 5 L HA 0.559 4.899 4.340 -0.000 0.000 0.133 5 L C 0.734 177.623 176.870 0.031 0.000 1.385 5 L CA -0.474 54.386 54.840 0.033 0.000 1.030 5 L CB -0.162 41.926 42.059 0.049 0.000 2.075 5 L HN 0.815 nan 8.230 nan 0.000 0.482 6 K N -0.233 120.185 120.400 0.030 0.000 8.067 6 K HA -0.013 4.307 4.320 -0.000 0.000 0.193 6 K C -1.238 175.378 176.600 0.026 0.000 1.600 6 K CA 0.348 56.651 56.287 0.026 0.000 0.929 6 K CB -0.230 32.286 32.500 0.027 0.000 0.376 6 K HN 0.198 nan 8.250 nan 0.000 0.421 7 K N 0.449 120.867 120.400 0.029 0.000 2.865 7 K HA 0.563 4.883 4.320 -0.000 0.000 0.215 7 K C -0.618 176.000 176.600 0.030 0.000 1.120 7 K CA -0.134 56.168 56.287 0.024 0.000 1.037 7 K CB 1.659 34.170 32.500 0.019 0.000 1.233 7 K HN 0.639 nan 8.250 nan 0.000 0.577 8 G N 1.582 110.404 108.800 0.036 0.000 2.823 8 G HA2 0.002 3.962 3.960 -0.000 0.000 0.235 8 G HA3 0.002 3.962 3.960 -0.000 0.000 0.235 8 G C -0.324 174.614 174.900 0.063 0.000 3.696 8 G CA -0.911 44.212 45.100 0.040 0.000 0.652 8 G HN 0.248 nan 8.290 nan 0.000 0.431 9 V N 0.561 120.504 119.914 0.049 0.000 3.103 9 V HA 0.171 4.291 4.120 -0.000 0.000 0.292 9 V C 0.679 176.832 176.094 0.098 0.000 1.269 9 V CA 0.742 63.084 62.300 0.069 0.000 1.370 9 V CB 0.591 32.432 31.823 0.031 0.000 0.945 9 V HN 0.637 nan 8.190 nan 0.000 0.521 10 F N 3.753 123.703 119.950 0.000 0.000 2.469 10 F HA 0.713 5.240 4.527 -0.000 0.000 0.332 10 F C -0.451 175.342 175.800 -0.011 0.000 1.103 10 F CA -0.464 57.533 58.000 -0.004 0.000 0.979 10 F CB 1.622 40.625 39.000 0.004 0.000 1.137 10 F HN 0.218 nan 8.300 nan 0.000 0.463 11 V N 4.497 123.935 119.914 -0.792 0.000 2.653 11 V HA 0.140 4.260 4.120 -0.000 0.000 0.298 11 V C -1.100 174.572 176.094 -0.703 0.000 1.097 11 V CA -1.030 60.992 62.300 -0.464 0.000 0.908 11 V CB 1.622 33.300 31.823 -0.241 0.000 1.024 11 V HN 0.644 nan 8.190 nan 0.000 0.435 12 D N 3.249 123.394 120.400 -0.425 0.000 2.493 12 D HA 0.111 4.751 4.640 -0.000 0.000 0.240 12 D C 0.893 176.867 176.300 -0.543 0.000 1.142 12 D CA 0.349 54.076 54.000 -0.456 0.000 0.872 12 D CB 1.049 41.641 40.800 -0.346 0.000 1.173 12 D HN 0.574 nan 8.370 nan 0.000 0.467 13 D N 2.395 122.508 120.400 -0.479 0.000 2.177 13 D HA -0.247 4.393 4.640 -0.000 0.000 0.189 13 D C 1.658 177.841 176.300 -0.194 0.000 1.002 13 D CA 1.545 55.384 54.000 -0.269 0.000 0.845 13 D CB -0.439 40.299 40.800 -0.103 0.000 0.960 13 D HN 0.583 nan 8.370 nan 0.000 0.447 14 H N 1.178 120.244 119.070 -0.006 0.000 2.318 14 H HA -0.223 4.333 4.556 0.000 0.000 0.201 14 H C 2.436 177.753 175.328 -0.019 0.000 1.052 14 H CA 1.868 57.918 56.048 0.003 0.000 1.575 14 H CB -1.573 28.212 29.762 0.038 0.000 1.985 14 H HN 0.236 nan 8.280 nan 0.000 0.927 15 L N 0.100 121.383 121.223 0.099 0.000 2.137 15 L HA -0.103 4.237 4.340 -0.000 0.000 0.213 15 L C 2.635 179.472 176.870 -0.054 0.000 1.085 15 L CA 1.577 56.418 54.840 0.001 0.000 0.760 15 L CB -1.841 40.213 42.059 -0.008 0.000 0.893 15 L HN 0.248 nan 8.230 nan 0.000 0.434 16 L N 1.544 122.717 121.223 -0.082 0.000 1.921 16 L HA -0.220 4.120 4.340 -0.000 0.000 0.219 16 L C 2.746 179.579 176.870 -0.062 0.000 1.081 16 L CA 2.318 57.105 54.840 -0.087 0.000 0.771 16 L CB -1.233 40.751 42.059 -0.126 0.000 0.888 16 L HN 0.695 nan 8.230 nan 0.000 0.433 17 E N -0.678 119.491 120.200 -0.053 0.000 2.510 17 E HA -0.249 4.101 4.350 -0.000 0.000 0.202 17 E C 1.751 178.336 176.600 -0.025 0.000 1.072 17 E CA 1.079 57.459 56.400 -0.033 0.000 0.883 17 E CB -0.373 29.313 29.700 -0.023 0.000 0.818 17 E HN 0.616 nan 8.360 nan 0.000 0.548 18 K N 0.691 121.072 120.400 -0.031 0.000 2.365 18 K HA 0.042 4.362 4.320 -0.000 0.000 0.195 18 K C 1.850 178.402 176.600 -0.080 0.000 1.079 18 K CA 0.394 56.659 56.287 -0.037 0.000 0.979 18 K CB 0.609 33.099 32.500 -0.017 0.000 0.929 18 K HN 0.104 nan 8.250 nan 0.000 0.523 19 V N 1.935 121.788 119.914 -0.101 0.000 2.331 19 V HA -0.143 3.977 4.120 -0.000 0.000 0.242 19 V C 2.071 178.112 176.094 -0.088 0.000 1.034 19 V CA 1.371 63.566 62.300 -0.176 0.000 1.027 19 V CB -0.234 31.480 31.823 -0.181 0.000 0.667 19 V HN 0.384 nan 8.190 nan 0.000 0.457 20 L N 0.298 121.497 121.223 -0.039 0.000 2.089 20 L HA -0.212 4.128 4.340 -0.000 0.000 0.213 20 L C 2.188 179.058 176.870 -0.000 0.000 1.079 20 L CA 2.477 57.314 54.840 -0.004 0.000 0.758 20 L CB -1.820 40.231 42.059 -0.013 0.000 0.891 20 L HN 0.427 nan 8.230 nan 0.000 0.433 21 E N 0.819 121.009 120.200 -0.018 0.000 2.023 21 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 21 E C 2.301 178.900 176.600 -0.001 0.000 1.003 21 E CA 1.711 58.104 56.400 -0.011 0.000 0.809 21 E CB -0.480 29.208 29.700 -0.019 0.000 0.755 21 E HN 0.579 nan 8.360 nan 0.000 0.449 22 L N 1.500 122.714 121.223 -0.016 0.000 2.123 22 L HA -0.306 4.034 4.340 -0.000 0.000 0.217 22 L C 2.104 179.018 176.870 0.074 0.000 1.081 22 L CA 1.058 55.906 54.840 0.013 0.000 0.772 22 L CB -0.947 41.084 42.059 -0.046 0.000 0.890 22 L HN 0.177 nan 8.230 nan 0.000 0.437 23 N N 0.335 119.087 118.700 0.087 0.000 2.142 23 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 23 N C 2.008 177.540 175.510 0.037 0.000 1.023 23 N CA 1.555 54.652 53.050 0.079 0.000 0.852 23 N CB -0.329 38.202 38.487 0.074 0.000 0.998 23 N HN 0.381 nan 8.380 nan 0.000 0.424 24 A N 1.910 124.744 122.820 0.024 0.000 1.892 24 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 24 A C 1.760 179.350 177.584 0.011 0.000 1.188 24 A CA 1.492 53.536 52.037 0.012 0.000 0.631 24 A CB -0.412 18.591 19.000 0.006 0.000 0.822 24 A HN 0.314 nan 8.150 nan 0.000 0.447 25 K N -0.775 119.632 120.400 0.013 0.000 2.546 25 K HA 0.299 4.619 4.320 -0.000 0.000 0.198 25 K C 1.199 177.807 176.600 0.013 0.000 1.028 25 K CA 0.377 56.669 56.287 0.009 0.000 1.150 25 K CB -0.187 32.317 32.500 0.007 0.000 0.876 25 K HN 0.660 nan 8.250 nan 0.000 0.508 26 G N 1.228 110.038 108.800 0.017 0.000 5.064 26 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.277 26 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.277 26 G C -0.334 174.582 174.900 0.027 0.000 1.580 26 G CA -0.266 44.842 45.100 0.013 0.000 1.109 26 G HN 0.295 nan 8.290 nan 0.000 0.695 27 E N 0.074 120.295 120.200 0.035 0.000 2.407 27 E HA 0.584 4.934 4.350 -0.000 0.000 0.279 27 E C -0.425 176.218 176.600 0.072 0.000 1.012 27 E CA -0.595 55.850 56.400 0.074 0.000 0.800 27 E CB 2.342 32.042 29.700 -0.001 0.000 1.276 27 E HN 0.565 nan 8.360 nan 0.000 0.452 28 K N 0.533 121.005 120.400 0.120 0.000 2.270 28 K HA 0.618 4.938 4.320 -0.000 0.000 0.248 28 K C -0.783 175.840 176.600 0.038 0.000 1.076 28 K CA -0.575 55.741 56.287 0.049 0.000 0.957 28 K CB 1.295 33.798 32.500 0.006 0.000 1.400 28 K HN 0.292 nan 8.250 nan 0.000 0.573 29 R N 1.383 121.882 120.500 -0.002 0.000 2.575 29 R HA 0.368 4.708 4.340 -0.000 0.000 0.292 29 R C -1.383 174.890 176.300 -0.044 0.000 1.246 29 R CA -0.620 55.465 56.100 -0.025 0.000 0.973 29 R CB 1.007 31.288 30.300 -0.032 0.000 1.187 29 R HN 0.630 nan 8.270 nan 0.000 0.478 30 L N 3.736 124.928 121.223 -0.053 0.000 2.041 30 L HA -0.185 4.155 4.340 -0.000 0.000 0.469 30 L C -1.490 175.322 176.870 -0.097 0.000 1.003 30 L CA 0.179 54.976 54.840 -0.072 0.000 1.241 30 L CB 0.171 42.188 42.059 -0.069 0.000 1.215 30 L HN 0.616 nan 8.230 nan 0.000 0.624 31 I N 5.002 125.502 120.570 -0.117 0.000 2.468 31 I HA 0.315 4.485 4.170 -0.000 0.000 0.284 31 I C -0.066 175.935 176.117 -0.194 0.000 1.038 31 I CA -0.333 60.879 61.300 -0.147 0.000 1.083 31 I CB 1.647 39.559 38.000 -0.147 0.000 1.223 31 I HN 0.469 nan 8.210 nan 0.000 0.443 32 K N 4.223 124.443 120.400 -0.300 0.000 2.253 32 K HA 0.725 5.045 4.320 -0.000 0.000 0.277 32 K C -0.552 175.695 176.600 -0.588 0.000 1.053 32 K CA -0.380 55.587 56.287 -0.533 0.000 0.892 32 K CB 1.301 33.262 32.500 -0.898 0.000 1.102 32 K HN 0.429 nan 8.250 nan 0.000 0.469 33 T N 2.162 116.473 114.554 -0.405 0.000 2.908 33 T HA 0.272 4.622 4.350 -0.000 0.000 0.290 33 T C -0.220 174.395 174.700 -0.142 0.000 1.034 33 T CA -0.786 61.194 62.100 -0.200 0.000 1.010 33 T CB 0.788 69.674 68.868 0.029 0.000 1.068 33 T HN 0.653 nan 8.240 nan 0.000 0.481 34 W N 1.024 122.417 121.300 0.154 0.000 3.220 34 W HA 0.258 4.918 4.660 -0.000 0.000 0.328 34 W C 1.018 177.653 176.519 0.193 0.000 1.205 34 W CA -0.358 57.093 57.345 0.177 0.000 1.773 34 W CB 0.345 29.826 29.460 0.034 0.000 1.086 34 W HN 0.466 nan 8.180 nan 0.000 0.622 35 S N 2.194 118.119 115.700 0.375 0.000 2.434 35 S HA 0.204 4.675 4.470 -0.000 0.000 0.318 35 S C 1.208 175.950 174.600 0.237 0.000 1.062 35 S CA -0.541 57.852 58.200 0.323 0.000 1.116 35 S CB 0.271 63.703 63.200 0.387 0.000 0.977 35 S HN 0.269 nan 8.310 nan 0.000 0.480 36 R N 4.158 124.787 120.500 0.215 0.000 2.334 36 R HA 0.240 4.580 4.340 -0.000 0.000 0.216 36 R C 0.790 177.188 176.300 0.163 0.000 0.905 36 R CA -0.392 55.814 56.100 0.176 0.000 1.064 36 R CB -0.087 30.313 30.300 0.168 0.000 1.046 36 R HN 0.379 nan 8.270 nan 0.000 0.508 37 R N 1.723 122.326 120.500 0.172 0.000 2.189 37 R HA 0.002 4.342 4.340 -0.000 0.000 0.223 37 R C 0.841 177.274 176.300 0.221 0.000 1.092 37 R CA 0.927 57.109 56.100 0.138 0.000 0.989 37 R CB -0.379 29.984 30.300 0.106 0.000 0.876 37 R HN 0.343 nan 8.270 nan 0.000 0.457 38 S N 0.640 116.493 115.700 0.255 0.000 2.565 38 S HA 0.175 4.645 4.470 -0.000 0.000 0.276 38 S C 0.192 174.896 174.600 0.173 0.000 1.326 38 S CA -0.563 57.787 58.200 0.249 0.000 1.045 38 S CB 1.424 64.693 63.200 0.116 0.000 0.918 38 S HN -0.015 nan 8.310 nan 0.000 0.505 39 T N 3.019 117.670 114.554 0.162 0.000 2.913 39 T HA 0.303 4.653 4.350 -0.000 0.000 0.297 39 T C 0.393 175.123 174.700 0.050 0.000 1.029 39 T CA -0.324 61.842 62.100 0.109 0.000 1.104 39 T CB 0.065 68.991 68.868 0.097 0.000 0.964 39 T HN 0.563 nan 8.240 nan 0.000 0.532 40 I N 3.636 124.225 120.570 0.032 0.000 2.352 40 I HA 0.303 4.473 4.170 -0.000 0.000 0.290 40 I C 0.409 176.517 176.117 -0.015 0.000 1.036 40 I CA -0.481 60.811 61.300 -0.015 0.000 1.336 40 I CB 0.535 38.493 38.000 -0.070 0.000 1.407 40 I HN 0.337 nan 8.210 nan 0.000 0.497 41 V N 4.103 124.009 119.914 -0.013 0.000 3.019 41 V HA 0.492 4.612 4.120 -0.000 0.000 0.317 41 V C -2.206 173.887 176.094 -0.003 0.000 1.094 41 V CA -1.869 60.424 62.300 -0.011 0.000 1.000 41 V CB 1.246 33.060 31.823 -0.014 0.000 1.060 41 V HN 0.405 nan 8.190 nan 0.000 0.443 42 P HA -0.237 nan 4.420 nan 0.000 0.218 42 P C 1.261 178.571 177.300 0.017 0.000 1.165 42 P CA 2.228 65.327 63.100 -0.001 0.000 0.922 42 P CB -0.056 31.640 31.700 -0.006 0.000 0.794 43 E N -0.984 119.232 120.200 0.027 0.000 2.526 43 E HA -0.150 4.200 4.350 -0.000 0.000 0.205 43 E C 1.462 178.153 176.600 0.153 0.000 1.104 43 E CA 0.977 57.414 56.400 0.061 0.000 0.899 43 E CB -0.941 28.788 29.700 0.048 0.000 0.838 43 E HN 0.424 nan 8.360 nan 0.000 0.564 44 M N 0.328 120.008 119.600 0.133 0.000 2.615 44 M HA 0.057 4.537 4.480 -0.000 0.000 0.262 44 M C 0.567 176.966 176.300 0.166 0.000 1.198 44 M CA 0.005 55.453 55.300 0.247 0.000 1.165 44 M CB 0.583 33.242 32.600 0.097 0.000 1.310 44 M HN -0.188 nan 8.290 nan 0.000 0.494 45 V N 1.606 121.550 119.914 0.050 0.000 2.975 45 V HA -0.031 4.089 4.120 -0.000 0.000 0.300 45 V C 1.483 177.551 176.094 -0.043 0.000 1.186 45 V CA 1.472 63.785 62.300 0.022 0.000 1.311 45 V CB -0.582 31.239 31.823 -0.003 0.000 0.917 45 V HN 0.851 nan 8.190 nan 0.000 0.512 46 G N 2.070 110.919 108.800 0.082 0.000 2.363 46 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.238 46 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.238 46 G C 0.362 175.178 174.900 -0.140 0.000 1.062 46 G CA 0.404 45.510 45.100 0.010 0.000 0.629 46 G HN 0.812 nan 8.290 nan 0.000 0.514 47 H N 0.564 119.633 119.070 -0.001 0.000 2.307 47 H HA 0.549 5.105 4.556 -0.000 0.000 0.349 47 H C 0.058 175.313 175.328 -0.122 0.000 1.754 47 H CA 1.182 57.187 56.048 -0.071 0.000 1.431 47 H CB 0.337 30.073 29.762 -0.043 0.000 1.666 47 H HN 0.198 nan 8.280 nan 0.000 0.582 48 T N 1.810 116.395 114.554 0.051 0.000 3.176 48 T HA 0.340 4.690 4.350 -0.000 0.000 0.337 48 T C 0.188 174.874 174.700 -0.023 0.000 0.957 48 T CA -0.488 61.592 62.100 -0.034 0.000 1.092 48 T CB 0.022 68.820 68.868 -0.116 0.000 1.018 48 T HN 0.268 nan 8.240 nan 0.000 0.473 49 I N 2.408 122.973 120.570 -0.009 0.000 2.315 49 I HA 0.564 4.734 4.170 -0.000 0.000 0.291 49 I C 0.685 176.786 176.117 -0.026 0.000 1.006 49 I CA -0.987 60.290 61.300 -0.038 0.000 1.265 49 I CB 1.294 39.274 38.000 -0.034 0.000 1.387 49 I HN 0.595 nan 8.210 nan 0.000 0.475 50 A N 7.446 130.227 122.820 -0.065 0.000 2.415 50 A HA 0.504 4.824 4.320 -0.000 0.000 0.309 50 A C -0.094 177.488 177.584 -0.002 0.000 1.356 50 A CA -0.369 51.646 52.037 -0.036 0.000 0.998 50 A CB -0.155 18.787 19.000 -0.096 0.000 1.145 50 A HN 0.506 nan 8.150 nan 0.000 0.545 51 V N 3.247 123.206 119.914 0.075 0.000 2.546 51 V HA 0.107 4.227 4.120 -0.000 0.000 0.284 51 V C 0.048 176.265 176.094 0.205 0.000 1.050 51 V CA -0.453 61.922 62.300 0.125 0.000 0.981 51 V CB 0.634 32.530 31.823 0.121 0.000 0.990 51 V HN 0.725 nan 8.190 nan 0.000 0.474 52 Y N 4.797 125.130 120.300 0.056 0.000 2.346 52 Y HA 0.227 4.777 4.550 -0.000 0.000 0.330 52 Y C 1.221 177.127 175.900 0.009 0.000 1.178 52 Y CA -0.774 57.286 58.100 -0.067 0.000 1.331 52 Y CB 1.051 39.410 38.460 -0.169 0.000 1.253 52 Y HN 0.814 nan 8.280 nan 0.000 0.529 53 N N 1.573 120.034 118.700 -0.399 0.000 2.250 53 N HA 0.246 4.986 4.740 -0.000 0.000 0.190 53 N C 0.943 176.195 175.510 -0.430 0.000 1.116 53 N CA 0.589 53.467 53.050 -0.288 0.000 0.881 53 N CB 0.901 39.269 38.487 -0.199 0.000 1.006 53 N HN 0.832 nan 8.380 nan 0.000 0.491 54 G N -0.039 108.136 108.800 -1.040 0.000 2.336 54 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.194 54 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.194 54 G C 0.623 175.133 174.900 -0.650 0.000 0.999 54 G CA 0.248 44.948 45.100 -0.666 0.000 0.669 54 G HN 0.454 nan 8.290 nan 0.000 0.482 55 K N -0.832 119.106 120.400 -0.770 0.000 2.585 55 K HA 0.285 4.605 4.320 -0.000 0.000 0.210 55 K C 0.004 176.496 176.600 -0.180 0.000 1.504 55 K CA 0.217 56.333 56.287 -0.286 0.000 1.029 55 K CB 0.431 32.843 32.500 -0.146 0.000 1.332 55 K HN 0.243 nan 8.250 nan 0.000 0.569 56 Q N -0.062 119.526 119.800 -0.353 0.000 2.553 56 Q HA 0.277 4.617 4.340 -0.000 0.000 0.293 56 Q C -1.340 174.626 176.000 -0.057 0.000 1.038 56 Q CA -0.640 55.111 55.803 -0.086 0.000 0.777 56 Q CB 1.618 30.333 28.738 -0.038 0.000 1.487 56 Q HN 0.200 nan 8.270 nan 0.000 0.426 57 H N 1.050 120.210 119.070 0.151 0.000 2.661 57 H HA 0.347 4.903 4.556 -0.000 0.000 0.290 57 H C -0.400 174.939 175.328 0.019 0.000 1.082 57 H CA -0.248 55.846 56.048 0.076 0.000 1.234 57 H CB 0.682 30.425 29.762 -0.031 0.000 1.387 57 H HN 0.292 nan 8.280 nan 0.000 0.476 58 V N 3.060 123.053 119.914 0.132 0.000 2.407 58 V HA 0.423 4.543 4.120 -0.000 0.000 0.278 58 V C -2.380 173.759 176.094 0.076 0.000 1.037 58 V CA -2.310 60.041 62.300 0.085 0.000 0.900 58 V CB 1.573 33.435 31.823 0.065 0.000 0.983 58 V HN 0.425 nan 8.190 nan 0.000 0.459 59 P HA 0.211 nan 4.420 nan 0.000 0.271 59 P C -0.651 176.694 177.300 0.075 0.000 1.216 59 P CA 0.035 63.161 63.100 0.043 0.000 0.771 59 P CB 1.485 33.203 31.700 0.030 0.000 0.864 60 V N 5.162 125.119 119.914 0.072 0.000 2.385 60 V HA 0.160 4.280 4.120 -0.000 0.000 0.277 60 V C -0.051 176.118 176.094 0.125 0.000 1.012 60 V CA -0.878 61.483 62.300 0.102 0.000 0.832 60 V CB 0.491 32.355 31.823 0.069 0.000 1.028 60 V HN 0.524 nan 8.190 nan 0.000 0.436 61 Y N 5.311 125.615 120.300 0.008 0.000 2.544 61 Y HA 0.350 4.900 4.550 -0.000 0.000 0.330 61 Y C 0.186 176.065 175.900 -0.035 0.000 1.136 61 Y CA -0.521 57.578 58.100 -0.003 0.000 1.417 61 Y CB 0.977 39.445 38.460 0.013 0.000 1.229 61 Y HN 0.676 nan 8.280 nan 0.000 0.532 62 I N 6.951 127.746 120.570 0.374 0.000 2.330 62 I HA 0.332 4.502 4.170 -0.000 0.000 0.289 62 I C -0.834 175.292 176.117 0.015 0.000 1.001 62 I CA 0.185 61.524 61.300 0.065 0.000 1.193 62 I CB 1.202 39.203 38.000 0.003 0.000 1.345 62 I HN 0.497 nan 8.210 nan 0.000 0.461 63 T N 4.673 119.167 114.554 -0.099 0.000 2.952 63 T HA 0.257 4.607 4.350 -0.000 0.000 0.286 63 T C 0.858 175.529 174.700 -0.049 0.000 1.024 63 T CA -0.260 61.775 62.100 -0.109 0.000 1.029 63 T CB 1.665 70.431 68.868 -0.170 0.000 1.094 63 T HN 0.667 nan 8.240 nan 0.000 0.515 64 E N 2.153 122.330 120.200 -0.039 0.000 2.086 64 E HA -0.244 4.106 4.350 -0.000 0.000 0.200 64 E C 1.982 178.574 176.600 -0.014 0.000 1.012 64 E CA 2.108 58.493 56.400 -0.024 0.000 0.812 64 E CB -0.293 29.394 29.700 -0.022 0.000 0.743 64 E HN 0.660 nan 8.360 nan 0.000 0.453 65 N N 0.596 119.296 118.700 -0.001 0.000 2.258 65 N HA -0.231 4.509 4.740 -0.000 0.000 0.187 65 N C 1.548 177.107 175.510 0.081 0.000 1.012 65 N CA 1.689 54.758 53.050 0.031 0.000 0.870 65 N CB -0.651 37.860 38.487 0.039 0.000 0.977 65 N HN 0.487 nan 8.380 nan 0.000 0.434 66 M N -1.368 118.290 119.600 0.096 0.000 2.756 66 M HA 0.346 4.826 4.480 -0.000 0.000 0.320 66 M C 0.369 176.700 176.300 0.052 0.000 1.245 66 M CA -0.402 55.033 55.300 0.225 0.000 0.972 66 M CB 0.592 33.361 32.600 0.282 0.000 1.327 66 M HN -0.281 nan 8.290 nan 0.000 0.505 67 V N 1.683 121.572 119.914 -0.042 0.000 2.273 67 V HA -0.092 4.028 4.120 -0.000 0.000 0.206 67 V C 2.563 178.598 176.094 -0.098 0.000 0.970 67 V CA 2.455 64.713 62.300 -0.070 0.000 1.050 67 V CB -1.473 30.313 31.823 -0.061 0.000 0.672 67 V HN 0.718 nan 8.190 nan 0.000 0.471 68 G N 0.551 109.265 108.800 -0.143 0.000 2.927 68 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.229 68 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.229 68 G C 0.679 175.544 174.900 -0.057 0.000 1.102 68 G CA 1.807 46.826 45.100 -0.135 0.000 0.742 68 G HN 0.688 nan 8.290 nan 0.000 0.652 69 H N 0.214 119.363 119.070 0.132 0.000 2.871 69 H HA 0.314 4.870 4.556 -0.000 0.000 0.377 69 H C 0.355 175.797 175.328 0.189 0.000 1.307 69 H CA 0.339 56.514 56.048 0.212 0.000 1.449 69 H CB 0.282 30.302 29.762 0.430 0.000 1.452 69 H HN 0.209 nan 8.280 nan 0.000 0.619 70 K N 0.627 121.251 120.400 0.373 0.000 2.164 70 K HA 0.215 4.535 4.320 -0.000 0.000 0.258 70 K C 1.515 178.296 176.600 0.302 0.000 0.951 70 K CA -0.607 55.831 56.287 0.250 0.000 0.844 70 K CB 1.604 34.218 32.500 0.191 0.000 1.099 70 K HN 0.326 nan 8.250 nan 0.000 0.435 71 L N 1.299 122.626 121.223 0.175 0.000 2.030 71 L HA -0.335 4.005 4.340 -0.000 0.000 0.222 71 L C 2.223 179.269 176.870 0.294 0.000 1.082 71 L CA 1.995 56.932 54.840 0.162 0.000 0.785 71 L CB -0.796 41.326 42.059 0.105 0.000 0.895 71 L HN 1.049 nan 8.230 nan 0.000 0.439 72 G N -0.580 108.355 108.800 0.224 0.000 2.505 72 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.220 72 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.220 72 G C 1.324 176.325 174.900 0.168 0.000 1.145 72 G CA 1.037 46.242 45.100 0.176 0.000 0.761 72 G HN 0.507 nan 8.290 nan 0.000 0.571 73 E N -0.478 119.841 120.200 0.200 0.000 2.333 73 E HA -0.105 4.245 4.350 -0.000 0.000 0.200 73 E C 1.509 177.966 176.600 -0.237 0.000 1.010 73 E CA 0.627 57.010 56.400 -0.029 0.000 0.841 73 E CB -0.159 29.477 29.700 -0.108 0.000 0.757 73 E HN 0.627 nan 8.360 nan 0.000 0.508 74 F N -0.764 119.192 119.950 0.009 0.000 2.704 74 F HA 0.296 4.823 4.527 -0.000 0.000 0.304 74 F C 0.766 176.574 175.800 0.013 0.000 1.094 74 F CA -0.248 57.758 58.000 0.011 0.000 1.275 74 F CB 0.762 39.782 39.000 0.033 0.000 1.073 74 F HN -0.198 nan 8.300 nan 0.000 0.586 75 A N 2.372 125.288 122.820 0.161 0.000 2.802 75 A HA 0.475 4.795 4.320 -0.000 0.000 0.344 75 A C -2.452 175.150 177.584 0.030 0.000 1.215 75 A CA -1.439 50.651 52.037 0.089 0.000 0.821 75 A CB -0.524 18.536 19.000 0.100 0.000 1.099 75 A HN -0.127 nan 8.150 nan 0.000 0.479 76 P HA 0.028 nan 4.420 nan 0.000 0.264 76 P C 0.803 178.085 177.300 -0.030 0.000 1.193 76 P CA 0.479 63.565 63.100 -0.025 0.000 0.763 76 P CB 1.059 32.738 31.700 -0.036 0.000 0.810 77 T N 3.155 117.692 114.554 -0.029 0.000 2.612 77 T HA -0.055 4.295 4.350 -0.000 0.000 0.259 77 T C 1.049 175.727 174.700 -0.036 0.000 1.065 77 T CA 0.994 63.071 62.100 -0.038 0.000 1.167 77 T CB -0.152 68.702 68.868 -0.024 0.000 0.863 77 T HN 0.476 nan 8.240 nan 0.000 0.407 78 R N 1.231 121.721 120.500 -0.017 0.000 2.637 78 R HA 0.446 4.786 4.340 -0.000 0.000 0.269 78 R C -0.487 175.819 176.300 0.010 0.000 1.089 78 R CA -0.039 56.061 56.100 -0.001 0.000 1.177 78 R CB 0.334 30.645 30.300 0.018 0.000 1.091 78 R HN 0.121 nan 8.270 nan 0.000 0.540 79 T N 1.762 116.328 114.554 0.020 0.000 2.864 79 T HA 0.238 4.588 4.350 -0.000 0.000 0.310 79 T C -1.413 173.325 174.700 0.063 0.000 1.040 79 T CA -0.508 61.609 62.100 0.029 0.000 0.977 79 T CB 0.173 69.041 68.868 0.000 0.000 0.976 79 T HN 0.462 nan 8.240 nan 0.000 0.459 80 Y N 2.437 122.700 120.300 -0.062 0.000 2.361 80 Y HA 0.508 5.058 4.550 0.000 0.000 0.337 80 Y C 0.696 176.547 175.900 -0.081 0.000 0.965 80 Y CA -0.974 57.074 58.100 -0.088 0.000 1.091 80 Y CB 1.304 39.697 38.460 -0.112 0.000 1.182 80 Y HN 0.499 nan 8.280 nan 0.000 0.450 81 R N 2.686 123.248 120.500 0.104 0.000 2.412 81 R HA 0.373 4.713 4.340 -0.000 0.000 0.212 81 R C 0.571 176.944 176.300 0.121 0.000 0.878 81 R CA 0.485 56.660 56.100 0.125 0.000 1.022 81 R CB 1.576 31.884 30.300 0.014 0.000 1.265 81 R HN 0.892 nan 8.270 nan 0.000 0.620 82 G N -1.999 106.723 108.800 -0.130 0.000 3.262 82 G HA2 0.129 4.089 3.960 -0.000 0.000 0.148 82 G HA3 0.129 4.089 3.960 -0.000 0.000 0.148 82 G C -0.113 174.697 174.900 -0.149 0.000 1.197 82 G CA 0.294 45.389 45.100 -0.008 0.000 1.469 82 G HN 0.310 nan 8.290 nan 0.000 0.717 83 H N -1.777 117.226 119.070 -0.111 0.000 3.777 83 H HA -0.170 4.386 4.556 -0.000 0.000 0.114 83 H C 1.999 177.307 175.328 -0.034 0.000 0.627 83 H CA 0.651 56.645 56.048 -0.091 0.000 0.788 83 H CB -0.965 28.784 29.762 -0.023 0.000 0.374 83 H HN 0.901 nan 8.280 nan 0.000 0.643 84 G N 3.297 112.184 108.800 0.145 0.000 2.875 84 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.220 84 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.220 84 G C 0.784 175.708 174.900 0.041 0.000 1.293 84 G CA 1.633 46.780 45.100 0.079 0.000 0.789 84 G HN 0.201 nan 8.290 nan 0.000 0.677 85 K N 0.000 120.418 120.400 0.030 0.000 2.780 85 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 85 K CA 0.000 56.296 56.287 0.015 0.000 0.838 85 K CB 0.000 32.507 32.500 0.011 0.000 1.064 85 K HN 0.000 nan 8.250 nan 0.000 0.543