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 2o2l_1_J DATA FIRST_RESID 1 DATA SEQUENCE APQSITELCS EYHNTQIYTI NDKILSYTES MAGKREMVII TFKSGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLCVWNN KTPNSIAAIS DATA SEQUENCE MEK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 0.001 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.006 19.000 0.011 0.000 0.831 2 P HA 0.431 nan 4.420 nan 0.000 0.274 2 P C -0.591 176.710 177.300 0.001 0.000 1.237 2 P CA -0.027 63.074 63.100 0.001 0.000 0.793 2 P CB 0.762 32.467 31.700 0.009 0.000 0.977 3 Q N -0.457 119.340 119.800 -0.004 0.000 2.171 3 Q HA 0.222 4.562 4.340 0.001 0.000 0.218 3 Q C 0.172 176.167 176.000 -0.008 0.000 0.822 3 Q CA -0.147 55.653 55.803 -0.005 0.000 0.987 3 Q CB 0.624 29.359 28.738 -0.006 0.000 1.144 3 Q HN 0.659 nan 8.270 nan 0.000 0.494 4 S N -1.699 113.995 115.700 -0.010 0.000 2.611 4 S HA 0.349 4.819 4.470 0.001 0.000 0.268 4 S C 0.248 174.836 174.600 -0.019 0.000 1.156 4 S CA -0.852 57.339 58.200 -0.015 0.000 0.817 4 S CB 0.588 63.777 63.200 -0.018 0.000 1.122 4 S HN 0.146 nan 8.310 nan 0.000 0.466 5 I N 1.013 121.566 120.570 -0.029 0.000 2.315 5 I HA -0.134 4.037 4.170 0.001 0.000 0.248 5 I C 2.112 178.203 176.117 -0.045 0.000 1.117 5 I CA 1.839 63.113 61.300 -0.043 0.000 1.404 5 I CB -0.376 37.589 38.000 -0.058 0.000 1.071 5 I HN 0.898 nan 8.210 nan 0.000 0.419 6 T N 0.029 114.559 114.554 -0.040 0.000 2.708 6 T HA -0.245 4.105 4.350 0.001 0.000 0.266 6 T C 1.692 176.375 174.700 -0.027 0.000 1.037 6 T CA 1.681 63.757 62.100 -0.039 0.000 1.146 6 T CB -0.267 68.578 68.868 -0.037 0.000 0.865 6 T HN 0.421 nan 8.240 nan 0.000 0.435 7 E N 0.535 120.722 120.200 -0.020 0.000 2.070 7 E HA -0.151 4.199 4.350 0.001 0.000 0.197 7 E C 2.144 178.744 176.600 -0.001 0.000 1.004 7 E CA 1.063 57.455 56.400 -0.014 0.000 0.805 7 E CB -0.262 29.430 29.700 -0.013 0.000 0.744 7 E HN 0.387 nan 8.360 nan 0.000 0.451 8 L N 0.221 121.451 121.223 0.011 0.000 1.989 8 L HA -0.230 4.110 4.340 0.001 0.000 0.211 8 L C 2.640 179.571 176.870 0.103 0.000 1.071 8 L CA 1.882 56.757 54.840 0.058 0.000 0.749 8 L CB -0.487 41.596 42.059 0.040 0.000 0.890 8 L HN 0.390 nan 8.230 nan 0.000 0.431 9 C N -0.051 119.264 119.300 0.025 0.000 2.403 9 C HA -0.180 4.281 4.460 0.001 0.000 0.277 9 C C 3.189 178.213 174.990 0.057 0.000 1.248 9 C CA 1.453 60.476 59.018 0.007 0.000 1.762 9 C CB -1.170 26.533 27.740 -0.062 0.000 2.014 9 C HN 0.820 nan 8.230 nan 0.000 0.486 10 S N -0.542 115.167 115.700 0.016 0.000 2.607 10 S HA 0.034 4.504 4.470 0.001 0.000 0.224 10 S C 1.301 175.871 174.600 -0.050 0.000 0.969 10 S CA 0.864 59.056 58.200 -0.014 0.000 0.927 10 S CB -0.693 62.490 63.200 -0.028 0.000 0.772 10 S HN 0.812 nan 8.310 nan 0.000 0.533 11 E N -0.386 119.784 120.200 -0.050 0.000 2.447 11 E HA 0.140 4.490 4.350 0.001 0.000 0.195 11 E C -0.710 175.648 176.600 -0.404 0.000 1.028 11 E CA 0.203 56.462 56.400 -0.235 0.000 0.876 11 E CB 0.186 29.694 29.700 -0.320 0.000 0.885 11 E HN 0.650 nan 8.360 nan 0.000 0.500 12 Y N -0.084 120.160 120.300 -0.093 0.000 2.528 12 Y HA 0.252 4.803 4.550 0.001 0.000 0.335 12 Y C 0.736 176.580 175.900 -0.094 0.000 1.093 12 Y CA -1.047 57.027 58.100 -0.042 0.000 1.134 12 Y CB 0.950 39.478 38.460 0.114 0.000 1.253 12 Y HN -0.051 nan 8.280 nan 0.000 0.478 13 H N 1.717 120.956 119.070 0.283 0.000 2.505 13 H HA 0.156 4.712 4.556 0.001 0.000 0.355 13 H C -0.094 175.394 175.328 0.267 0.000 1.179 13 H CA -0.060 56.109 56.048 0.203 0.000 1.343 13 H CB 0.820 30.668 29.762 0.144 0.000 1.501 13 H HN 0.712 nan 8.280 nan 0.000 0.569 14 N N 0.396 119.290 118.700 0.323 0.000 2.754 14 N HA -0.155 4.586 4.740 0.001 0.000 0.248 14 N C -0.359 175.330 175.510 0.298 0.000 1.093 14 N CA 1.131 54.355 53.050 0.289 0.000 0.699 14 N CB -1.533 37.136 38.487 0.303 0.000 1.016 14 N HN 0.782 nan 8.380 nan 0.000 0.552 15 T N -2.265 112.391 114.554 0.170 0.000 2.916 15 T HA 0.703 5.054 4.350 0.001 0.000 0.292 15 T C -0.255 174.446 174.700 0.002 0.000 1.055 15 T CA -0.847 61.267 62.100 0.022 0.000 1.009 15 T CB 3.235 72.040 68.868 -0.105 0.000 1.118 15 T HN 0.311 nan 8.240 nan 0.000 0.497 16 Q N 1.056 120.833 119.800 -0.038 0.000 2.435 16 Q HA 0.497 4.838 4.340 0.001 0.000 0.282 16 Q C -1.757 174.177 176.000 -0.109 0.000 1.020 16 Q CA -1.185 54.572 55.803 -0.078 0.000 0.820 16 Q CB 1.616 30.294 28.738 -0.100 0.000 1.436 16 Q HN 0.566 nan 8.270 nan 0.000 0.395 17 I N 2.584 123.063 120.570 -0.152 0.000 2.371 17 I HA 0.289 4.459 4.170 0.001 0.000 0.290 17 I C -0.712 175.272 176.117 -0.222 0.000 1.028 17 I CA -0.384 60.834 61.300 -0.137 0.000 1.345 17 I CB -0.008 37.925 38.000 -0.111 0.000 1.407 17 I HN 0.627 nan 8.210 nan 0.000 0.501 18 Y N 3.869 124.119 120.300 -0.083 0.000 2.330 18 Y HA 0.278 4.828 4.550 0.000 0.000 0.336 18 Y C 0.737 176.572 175.900 -0.108 0.000 1.036 18 Y CA -0.327 57.741 58.100 -0.054 0.000 1.125 18 Y CB 1.662 40.133 38.460 0.019 0.000 1.194 18 Y HN 0.416 nan 8.280 nan 0.000 0.469 19 T N 5.519 120.101 114.554 0.046 0.000 2.733 19 T HA 0.259 4.609 4.350 0.001 0.000 0.294 19 T C 0.844 175.528 174.700 -0.026 0.000 0.956 19 T CA -0.337 61.755 62.100 -0.013 0.000 0.987 19 T CB 0.527 69.381 68.868 -0.022 0.000 0.920 19 T HN 0.450 nan 8.240 nan 0.000 0.470 20 I N 1.843 122.350 120.570 -0.105 0.000 2.729 20 I HA 0.103 4.274 4.170 0.001 0.000 0.256 20 I C 1.017 177.081 176.117 -0.089 0.000 1.115 20 I CA 0.220 61.401 61.300 -0.199 0.000 1.446 20 I CB -0.939 36.774 38.000 -0.478 0.000 1.176 20 I HN 0.580 nan 8.210 nan 0.000 0.446 21 N N 2.724 121.393 118.700 -0.052 0.000 2.708 21 N HA -0.220 4.520 4.740 0.001 0.000 0.251 21 N C -0.308 175.218 175.510 0.027 0.000 1.017 21 N CA 1.199 54.245 53.050 -0.007 0.000 0.742 21 N CB -0.977 37.507 38.487 -0.004 0.000 0.943 21 N HN 0.515 nan 8.380 nan 0.000 0.539 22 D N -0.612 119.823 120.400 0.059 0.000 2.609 22 D HA 0.252 4.892 4.640 0.001 0.000 0.239 22 D C -0.660 175.783 176.300 0.238 0.000 1.229 22 D CA -0.684 53.398 54.000 0.137 0.000 0.808 22 D CB 1.181 42.087 40.800 0.178 0.000 1.448 22 D HN 0.175 nan 8.370 nan 0.000 0.433 23 K N 1.262 121.785 120.400 0.206 0.000 2.138 23 K HA 0.417 4.737 4.320 0.001 0.000 0.251 23 K C 0.139 176.881 176.600 0.236 0.000 1.015 23 K CA -0.571 55.834 56.287 0.196 0.000 0.917 23 K CB 0.750 33.290 32.500 0.068 0.000 1.021 23 K HN 0.409 nan 8.250 nan 0.000 0.485 24 I N 2.929 123.554 120.570 0.092 0.000 2.683 24 I HA -0.136 4.035 4.170 0.001 0.000 0.286 24 I C 1.333 177.443 176.117 -0.012 0.000 1.175 24 I CA -0.269 60.898 61.300 -0.220 0.000 1.429 24 I CB 0.478 38.461 38.000 -0.028 0.000 1.371 24 I HN 0.673 nan 8.210 nan 0.000 0.569 25 L N 6.412 127.554 121.223 -0.135 0.000 2.049 25 L HA 0.027 4.367 4.340 0.001 0.000 0.203 25 L C 1.042 177.974 176.870 0.103 0.000 1.074 25 L CA 1.452 56.310 54.840 0.030 0.000 0.749 25 L CB -0.091 41.969 42.059 0.001 0.000 0.907 25 L HN 0.776 nan 8.230 nan 0.000 0.439 26 S N -2.185 113.478 115.700 -0.062 0.000 2.570 26 S HA 0.492 4.963 4.470 0.001 0.000 0.286 26 S C -1.173 173.256 174.600 -0.285 0.000 1.099 26 S CA -0.582 57.524 58.200 -0.157 0.000 0.913 26 S CB 1.532 64.659 63.200 -0.122 0.000 1.085 26 S HN 0.200 nan 8.310 nan 0.000 0.480 27 Y N 0.900 120.830 120.300 -0.618 0.000 2.346 27 Y HA 0.604 5.155 4.550 0.001 0.000 0.332 27 Y C -1.071 174.633 175.900 -0.327 0.000 0.985 27 Y CA -0.202 57.592 58.100 -0.509 0.000 1.112 27 Y CB 1.891 39.890 38.460 -0.770 0.000 1.170 27 Y HN 0.849 nan 8.280 nan 0.000 0.447 28 T N 6.392 120.498 114.554 -0.746 0.000 2.841 28 T HA 0.349 4.700 4.350 0.001 0.000 0.283 28 T C -1.416 172.849 174.700 -0.725 0.000 1.000 28 T CA -0.784 60.974 62.100 -0.570 0.000 0.977 28 T CB 1.528 70.213 68.868 -0.306 0.000 0.979 28 T HN 0.695 nan 8.240 nan 0.000 0.446 29 E N 1.545 121.444 120.200 -0.500 0.000 2.292 29 E HA 0.548 4.899 4.350 0.001 0.000 0.272 29 E C -1.464 175.042 176.600 -0.156 0.000 0.881 29 E CA -0.592 55.608 56.400 -0.333 0.000 0.754 29 E CB 1.763 31.325 29.700 -0.231 0.000 1.201 29 E HN 0.533 nan 8.360 nan 0.000 0.425 30 S N 3.800 119.435 115.700 -0.109 0.000 2.521 30 S HA 0.404 4.875 4.470 0.001 0.000 0.295 30 S C 0.099 174.676 174.600 -0.039 0.000 1.098 30 S CA -0.640 57.520 58.200 -0.067 0.000 0.999 30 S CB 0.834 63.995 63.200 -0.065 0.000 1.034 30 S HN 0.638 nan 8.310 nan 0.000 0.483 31 M N 3.535 123.120 119.600 -0.026 0.000 2.484 31 M HA 0.598 5.079 4.480 0.001 0.000 0.307 31 M C 0.357 176.649 176.300 -0.014 0.000 1.149 31 M CA -0.588 54.704 55.300 -0.015 0.000 0.972 31 M CB 0.330 32.926 32.600 -0.007 0.000 1.400 31 M HN 0.460 nan 8.290 nan 0.000 0.508 32 A N 1.515 124.324 122.820 -0.018 0.000 2.462 32 A HA 0.604 4.925 4.320 0.001 0.000 0.243 32 A C 0.825 178.402 177.584 -0.012 0.000 1.076 32 A CA 0.022 52.050 52.037 -0.016 0.000 0.773 32 A CB -0.183 18.805 19.000 -0.019 0.000 1.010 32 A HN 0.612 nan 8.150 nan 0.000 0.493 33 G N 0.882 109.676 108.800 -0.009 0.000 2.340 33 G HA2 0.386 4.347 3.960 0.001 0.000 0.245 33 G HA3 0.386 4.347 3.960 0.001 0.000 0.245 33 G C 0.577 175.473 174.900 -0.006 0.000 1.294 33 G CA 0.129 45.225 45.100 -0.007 0.000 0.896 33 G HN 0.900 nan 8.290 nan 0.000 0.522 34 K N 0.375 120.772 120.400 -0.004 0.000 3.547 34 K HA -0.148 4.172 4.320 0.001 0.000 0.309 34 K C 0.686 177.284 176.600 -0.003 0.000 1.324 34 K CA 1.210 57.496 56.287 -0.002 0.000 0.988 34 K CB -0.700 31.798 32.500 -0.003 0.000 1.261 34 K HN 0.616 nan 8.250 nan 0.000 0.444 35 R N 0.935 121.430 120.500 -0.008 0.000 2.772 35 R HA 0.127 4.467 4.340 0.001 0.000 0.358 35 R C -0.745 175.546 176.300 -0.016 0.000 1.143 35 R CA -0.250 55.843 56.100 -0.011 0.000 1.153 35 R CB 0.497 30.787 30.300 -0.017 0.000 1.329 35 R HN 0.111 nan 8.270 nan 0.000 0.615 36 E N 2.543 122.737 120.200 -0.010 0.000 1.814 36 E HA 0.168 4.518 4.350 0.001 0.000 0.264 36 E C 0.585 177.177 176.600 -0.014 0.000 1.179 36 E CA 0.155 56.547 56.400 -0.013 0.000 0.972 36 E CB 0.276 29.971 29.700 -0.007 0.000 1.077 36 E HN 0.310 nan 8.360 nan 0.000 0.417 37 M N -1.233 118.351 119.600 -0.026 0.000 2.683 37 M HA 0.676 5.156 4.480 0.001 0.000 0.274 37 M C -1.371 174.889 176.300 -0.067 0.000 1.272 37 M CA -1.226 54.057 55.300 -0.027 0.000 0.833 37 M CB 1.632 34.222 32.600 -0.017 0.000 1.708 37 M HN -0.052 nan 8.290 nan 0.000 0.463 38 V N 1.763 121.638 119.914 -0.065 0.000 2.680 38 V HA 0.647 4.767 4.120 0.001 0.000 0.309 38 V C -0.808 175.220 176.094 -0.110 0.000 1.052 38 V CA -0.547 61.664 62.300 -0.150 0.000 0.908 38 V CB 2.168 33.939 31.823 -0.086 0.000 1.001 38 V HN 0.748 nan 8.190 nan 0.000 0.431 39 I N 5.342 125.798 120.570 -0.191 0.000 2.466 39 I HA 0.559 4.729 4.170 0.001 0.000 0.289 39 I C -0.439 175.597 176.117 -0.135 0.000 1.026 39 I CA -0.477 60.758 61.300 -0.109 0.000 1.078 39 I CB 1.835 39.766 38.000 -0.115 0.000 1.249 39 I HN 0.591 nan 8.210 nan 0.000 0.429 40 I N 1.716 122.274 120.570 -0.019 0.000 2.693 40 I HA 0.754 4.925 4.170 0.001 0.000 0.303 40 I C -0.630 175.443 176.117 -0.073 0.000 1.025 40 I CA -0.308 60.957 61.300 -0.057 0.000 1.086 40 I CB 2.300 40.301 38.000 0.002 0.000 1.268 40 I HN 0.333 nan 8.210 nan 0.000 0.440 41 T N 3.542 117.959 114.554 -0.229 0.000 2.900 41 T HA 0.665 5.016 4.350 0.001 0.000 0.295 41 T C -1.033 173.437 174.700 -0.383 0.000 1.044 41 T CA -0.260 61.735 62.100 -0.174 0.000 0.995 41 T CB 1.380 70.184 68.868 -0.107 0.000 1.072 41 T HN 0.420 nan 8.240 nan 0.000 0.473 42 F N 0.750 120.729 119.950 0.048 0.000 2.598 42 F HA 0.504 5.030 4.527 -0.001 0.000 0.327 42 F C 1.568 177.389 175.800 0.036 0.000 1.057 42 F CA -1.089 56.951 58.000 0.066 0.000 0.957 42 F CB 1.454 40.510 39.000 0.093 0.000 1.278 42 F HN 0.432 nan 8.300 nan 0.000 0.484 43 K N 0.169 120.714 120.400 0.242 0.000 2.103 43 K HA -0.155 4.166 4.320 0.001 0.000 0.207 43 K C 1.970 178.639 176.600 0.115 0.000 1.048 43 K CA 1.732 58.102 56.287 0.137 0.000 0.930 43 K CB -0.235 32.336 32.500 0.117 0.000 0.716 43 K HN 0.690 nan 8.250 nan 0.000 0.444 44 S N -0.316 115.468 115.700 0.139 0.000 2.488 44 S HA -0.109 4.361 4.470 0.001 0.000 0.246 44 S C 1.508 176.142 174.600 0.057 0.000 0.992 44 S CA 1.060 59.313 58.200 0.088 0.000 0.963 44 S CB -0.500 62.748 63.200 0.080 0.000 0.754 44 S HN 0.507 nan 8.310 nan 0.000 0.519 45 G N 0.379 109.216 108.800 0.060 0.000 2.157 45 G HA2 -0.080 3.880 3.960 0.001 0.000 0.248 45 G HA3 -0.080 3.880 3.960 0.001 0.000 0.248 45 G C 0.181 175.053 174.900 -0.047 0.000 0.979 45 G CA 0.020 45.125 45.100 0.009 0.000 0.650 45 G HN 1.423 nan 8.290 nan 0.000 0.529 46 A N 0.068 122.869 122.820 -0.032 0.000 2.450 46 A HA 0.693 5.013 4.320 0.001 0.000 0.255 46 A C 0.509 177.925 177.584 -0.280 0.000 1.096 46 A CA 1.190 53.078 52.037 -0.249 0.000 0.778 46 A CB 0.578 19.462 19.000 -0.194 0.000 1.031 46 A HN 0.737 nan 8.150 nan 0.000 0.494 47 T N 2.336 116.527 114.554 -0.605 0.000 2.861 47 T HA 0.675 5.026 4.350 0.001 0.000 0.287 47 T C -1.163 173.107 174.700 -0.717 0.000 1.003 47 T CA 0.067 61.910 62.100 -0.429 0.000 0.977 47 T CB 0.422 69.151 68.868 -0.231 0.000 0.996 47 T HN 0.397 nan 8.240 nan 0.000 0.448 48 F N 1.584 121.548 119.950 0.025 0.000 2.613 48 F HA 0.583 5.110 4.527 -0.000 0.000 0.314 48 F C -0.015 175.800 175.800 0.025 0.000 1.075 48 F CA -1.053 56.966 58.000 0.032 0.000 0.945 48 F CB 2.067 41.113 39.000 0.076 0.000 1.310 48 F HN 0.477 nan 8.300 nan 0.000 0.467 49 Q N 0.046 119.999 119.800 0.256 0.000 2.433 49 Q HA 0.842 5.182 4.340 0.001 0.000 0.279 49 Q C -2.007 174.090 176.000 0.160 0.000 1.105 49 Q CA -1.167 54.725 55.803 0.148 0.000 0.815 49 Q CB 2.557 31.355 28.738 0.100 0.000 1.403 49 Q HN 0.401 nan 8.270 nan 0.000 0.435 50 V N 1.887 121.866 119.914 0.108 0.000 2.370 50 V HA 0.204 4.324 4.120 0.001 0.000 0.279 50 V C -0.018 176.129 176.094 0.089 0.000 1.029 50 V CA -0.555 61.809 62.300 0.107 0.000 0.870 50 V CB 0.939 32.806 31.823 0.075 0.000 0.984 50 V HN 0.766 nan 8.190 nan 0.000 0.451 51 E N 2.460 122.735 120.200 0.126 0.000 2.422 51 E HA 0.170 4.520 4.350 0.001 0.000 0.260 51 E C -0.316 176.328 176.600 0.073 0.000 1.108 51 E CA -0.398 56.074 56.400 0.121 0.000 0.943 51 E CB 0.997 30.819 29.700 0.205 0.000 0.961 51 E HN 0.480 nan 8.360 nan 0.000 0.443 52 V N 4.159 124.112 119.914 0.065 0.000 2.694 52 V HA -0.021 4.100 4.120 0.001 0.000 0.306 52 V C -1.923 174.214 176.094 0.071 0.000 1.054 52 V CA -0.924 61.402 62.300 0.044 0.000 1.161 52 V CB -0.067 31.777 31.823 0.035 0.000 0.916 52 V HN 0.621 nan 8.190 nan 0.000 0.490 53 P HA 0.467 nan 4.420 nan 0.000 0.269 53 P C 0.176 177.552 177.300 0.127 0.000 1.209 53 P CA 0.364 63.474 63.100 0.016 0.000 0.776 53 P CB 0.859 32.533 31.700 -0.042 0.000 0.876 54 G N -0.242 108.708 108.800 0.250 0.000 2.428 54 G HA2 0.313 4.273 3.960 0.001 0.000 0.304 54 G HA3 0.313 4.273 3.960 0.001 0.000 0.304 54 G C 0.616 175.564 174.900 0.081 0.000 1.303 54 G CA 0.099 45.278 45.100 0.132 0.000 0.825 54 G HN 0.361 nan 8.290 nan 0.000 0.484 55 S N -0.475 115.224 115.700 -0.002 0.000 2.428 55 S HA -0.148 4.322 4.470 0.001 0.000 0.230 55 S C 1.985 176.534 174.600 -0.085 0.000 1.014 55 S CA 1.882 60.065 58.200 -0.028 0.000 0.957 55 S CB -0.191 62.990 63.200 -0.031 0.000 0.784 55 S HN 0.817 nan 8.310 nan 0.000 0.499 56 Q N 1.194 120.878 119.800 -0.193 0.000 2.364 56 Q HA -0.086 4.255 4.340 0.001 0.000 0.207 56 Q C -0.058 175.711 176.000 -0.385 0.000 0.970 56 Q CA 0.920 56.528 55.803 -0.325 0.000 0.888 56 Q CB -0.770 27.692 28.738 -0.461 0.000 0.951 56 Q HN 0.687 nan 8.270 nan 0.000 0.469 57 H N 1.422 120.446 119.070 -0.078 0.000 2.481 57 H HA 0.420 4.976 4.556 0.001 0.000 0.339 57 H C 0.567 175.882 175.328 -0.022 0.000 1.131 57 H CA -0.583 55.432 56.048 -0.055 0.000 1.301 57 H CB 1.287 31.024 29.762 -0.042 0.000 1.476 57 H HN 0.275 nan 8.280 nan 0.000 0.529 58 I N -1.301 119.344 120.570 0.124 0.000 3.062 58 I HA 0.241 4.412 4.170 0.001 0.000 0.316 58 I C 0.536 176.699 176.117 0.076 0.000 1.041 58 I CA -0.806 60.541 61.300 0.079 0.000 1.069 58 I CB 1.205 39.245 38.000 0.066 0.000 1.300 58 I HN 0.263 nan 8.210 nan 0.000 0.518 59 D N 1.249 121.680 120.400 0.053 0.000 2.178 59 D HA -0.150 4.490 4.640 0.001 0.000 0.202 59 D C 2.287 178.610 176.300 0.037 0.000 0.974 59 D CA 1.897 55.921 54.000 0.040 0.000 0.841 59 D CB -0.043 40.775 40.800 0.030 0.000 0.953 59 D HN 0.762 nan 8.370 nan 0.000 0.478 60 S N 0.278 116.005 115.700 0.046 0.000 2.442 60 S HA -0.170 4.300 4.470 0.001 0.000 0.236 60 S C 1.784 176.412 174.600 0.046 0.000 1.007 60 S CA 0.760 58.987 58.200 0.046 0.000 0.965 60 S CB -0.278 62.955 63.200 0.055 0.000 0.773 60 S HN 0.289 nan 8.310 nan 0.000 0.504 61 Q N 0.673 120.505 119.800 0.054 0.000 2.389 61 Q HA 0.133 4.473 4.340 0.001 0.000 0.204 61 Q C 1.990 177.977 176.000 -0.023 0.000 0.944 61 Q CA 0.485 56.311 55.803 0.038 0.000 0.908 61 Q CB -0.037 28.751 28.738 0.083 0.000 1.002 61 Q HN 0.606 nan 8.270 nan 0.000 0.493 62 K N 0.873 121.263 120.400 -0.016 0.000 2.032 62 K HA -0.159 4.162 4.320 0.001 0.000 0.209 62 K C 1.864 178.447 176.600 -0.028 0.000 1.048 62 K CA 1.202 57.467 56.287 -0.037 0.000 0.927 62 K CB 0.025 32.517 32.500 -0.013 0.000 0.712 62 K HN 0.068 nan 8.250 nan 0.000 0.441 63 K N 0.158 120.554 120.400 -0.007 0.000 2.217 63 K HA -0.022 4.298 4.320 0.001 0.000 0.202 63 K C 2.158 178.757 176.600 -0.001 0.000 1.051 63 K CA 0.848 57.134 56.287 -0.002 0.000 0.952 63 K CB 0.017 32.520 32.500 0.006 0.000 0.736 63 K HN 0.115 nan 8.250 nan 0.000 0.453 64 A N 1.615 124.436 122.820 0.002 0.000 1.898 64 A HA -0.127 4.194 4.320 0.001 0.000 0.216 64 A C 2.091 179.675 177.584 0.000 0.000 1.181 64 A CA 1.117 53.160 52.037 0.009 0.000 0.620 64 A CB -0.497 18.519 19.000 0.027 0.000 0.819 64 A HN 0.139 nan 8.150 nan 0.000 0.442 65 I N -0.109 120.443 120.570 -0.030 0.000 2.163 65 I HA -0.254 3.916 4.170 0.001 0.000 0.243 65 I C 2.412 178.520 176.117 -0.015 0.000 1.085 65 I CA 1.427 62.700 61.300 -0.046 0.000 1.347 65 I CB -0.292 37.631 38.000 -0.129 0.000 1.044 65 I HN 0.276 nan 8.210 nan 0.000 0.408 66 E N 0.367 120.559 120.200 -0.014 0.000 2.110 66 E HA -0.241 4.109 4.350 0.001 0.000 0.193 66 E C 2.139 178.748 176.600 0.015 0.000 0.988 66 E CA 0.995 57.397 56.400 0.003 0.000 0.804 66 E CB -0.431 29.270 29.700 0.001 0.000 0.745 66 E HN 0.464 nan 8.360 nan 0.000 0.458 67 R N 0.124 120.631 120.500 0.012 0.000 2.075 67 R HA -0.094 4.246 4.340 0.001 0.000 0.232 67 R C 2.292 178.606 176.300 0.023 0.000 1.126 67 R CA 1.406 57.515 56.100 0.015 0.000 0.963 67 R CB -0.180 30.128 30.300 0.013 0.000 0.858 67 R HN 0.050 nan 8.270 nan 0.000 0.435 68 M N 1.317 120.932 119.600 0.025 0.000 2.149 68 M HA -0.142 4.338 4.480 0.001 0.000 0.261 68 M C 1.602 177.937 176.300 0.057 0.000 1.064 68 M CA 1.817 57.139 55.300 0.035 0.000 1.102 68 M CB 0.006 32.629 32.600 0.037 0.000 1.369 68 M HN 0.033 nan 8.290 nan 0.000 0.408 69 K N -0.426 120.010 120.400 0.061 0.000 2.097 69 K HA -0.130 4.190 4.320 0.001 0.000 0.205 69 K C 1.605 178.263 176.600 0.097 0.000 1.050 69 K CA 1.381 57.727 56.287 0.099 0.000 0.938 69 K CB -0.307 32.243 32.500 0.082 0.000 0.718 69 K HN 0.361 nan 8.250 nan 0.000 0.442 70 D N 0.315 120.748 120.400 0.053 0.000 2.117 70 D HA -0.116 4.524 4.640 0.001 0.000 0.197 70 D C 1.847 178.155 176.300 0.013 0.000 0.987 70 D CA 1.344 55.360 54.000 0.027 0.000 0.829 70 D CB -0.361 40.449 40.800 0.016 0.000 0.961 70 D HN 0.107 nan 8.370 nan 0.000 0.460 71 T N 1.041 115.609 114.554 0.024 0.000 2.821 71 T HA -0.036 4.315 4.350 0.001 0.000 0.267 71 T C 2.183 176.900 174.700 0.028 0.000 1.046 71 T CA 0.506 62.617 62.100 0.020 0.000 1.139 71 T CB -0.156 68.725 68.868 0.022 0.000 0.871 71 T HN 0.118 nan 8.240 nan 0.000 0.454 72 L N 0.378 121.638 121.223 0.062 0.000 2.156 72 L HA 0.026 4.366 4.340 0.001 0.000 0.208 72 L C 2.799 179.659 176.870 -0.016 0.000 1.095 72 L CA 1.028 55.926 54.840 0.096 0.000 0.770 72 L CB -0.453 41.723 42.059 0.196 0.000 0.914 72 L HN 0.147 nan 8.230 nan 0.000 0.439 73 R N 0.635 121.047 120.500 -0.147 0.000 2.062 73 R HA -0.188 4.152 4.340 0.001 0.000 0.231 73 R C 2.334 178.492 176.300 -0.237 0.000 1.136 73 R CA 1.666 57.456 56.100 -0.518 0.000 0.948 73 R CB -0.258 29.814 30.300 -0.380 0.000 0.845 73 R HN 0.173 nan 8.270 nan 0.000 0.430 74 I N 0.893 121.396 120.570 -0.113 0.000 2.315 74 I HA -0.199 3.972 4.170 0.001 0.000 0.248 74 I C 1.744 177.832 176.117 -0.049 0.000 1.117 74 I CA 1.655 62.913 61.300 -0.069 0.000 1.404 74 I CB -0.195 37.779 38.000 -0.043 0.000 1.071 74 I HN 0.201 nan 8.210 nan 0.000 0.419 75 T N -0.272 114.269 114.554 -0.022 0.000 2.652 75 T HA -0.274 4.076 4.350 0.001 0.000 0.267 75 T C 1.737 176.436 174.700 -0.002 0.000 1.039 75 T CA 2.150 64.253 62.100 0.004 0.000 1.153 75 T CB -0.628 68.267 68.868 0.046 0.000 0.863 75 T HN 0.508 nan 8.240 nan 0.000 0.428 76 Y N 1.722 121.958 120.300 -0.107 0.000 2.128 76 Y HA -0.096 4.455 4.550 0.002 0.000 0.284 76 Y C 2.019 177.856 175.900 -0.105 0.000 1.154 76 Y CA 1.222 59.256 58.100 -0.110 0.000 1.149 76 Y CB -0.567 37.798 38.460 -0.159 0.000 0.976 76 Y HN 0.128 nan 8.280 nan 0.000 0.505 77 L N -0.260 120.873 121.223 -0.150 0.000 2.131 77 L HA -0.181 4.159 4.340 0.001 0.000 0.210 77 L C 2.267 179.013 176.870 -0.207 0.000 1.092 77 L CA 1.865 56.588 54.840 -0.194 0.000 0.759 77 L CB -0.820 41.196 42.059 -0.072 0.000 0.903 77 L HN 0.431 nan 8.230 nan 0.000 0.435 78 T N -4.596 109.865 114.554 -0.155 0.000 3.107 78 T HA 0.060 4.410 4.350 0.001 0.000 0.249 78 T C 0.608 175.232 174.700 -0.127 0.000 1.096 78 T CA -0.165 61.865 62.100 -0.115 0.000 1.012 78 T CB -0.019 68.808 68.868 -0.069 0.000 0.977 78 T HN 0.396 nan 8.240 nan 0.000 0.527 79 E N 0.907 120.996 120.200 -0.187 0.000 2.416 79 E HA -0.139 4.212 4.350 0.001 0.000 0.249 79 E C -0.832 175.730 176.600 -0.063 0.000 1.124 79 E CA 0.348 56.656 56.400 -0.153 0.000 0.732 79 E CB -2.450 27.165 29.700 -0.142 0.000 1.286 79 E HN 0.506 nan 8.360 nan 0.000 0.394 80 T N 1.208 115.739 114.554 -0.039 0.000 2.851 80 T HA 0.141 4.491 4.350 0.001 0.000 0.298 80 T C 0.437 175.160 174.700 0.037 0.000 0.977 80 T CA -0.258 61.841 62.100 -0.002 0.000 1.126 80 T CB 1.107 69.975 68.868 0.001 0.000 0.916 80 T HN 0.130 nan 8.240 nan 0.000 0.529 81 K N 4.097 124.520 120.400 0.037 0.000 2.383 81 K HA 0.222 4.542 4.320 0.001 0.000 0.286 81 K C -0.255 176.384 176.600 0.064 0.000 1.051 81 K CA -0.264 56.059 56.287 0.059 0.000 0.974 81 K CB 0.177 32.699 32.500 0.036 0.000 0.968 81 K HN 0.547 nan 8.250 nan 0.000 0.475 82 I N 4.248 124.881 120.570 0.104 0.000 2.441 82 I HA -0.047 4.124 4.170 0.001 0.000 0.287 82 I C 1.055 177.179 176.117 0.012 0.000 1.049 82 I CA -0.180 61.164 61.300 0.073 0.000 1.381 82 I CB 1.293 39.376 38.000 0.138 0.000 1.409 82 I HN 0.818 nan 8.210 nan 0.000 0.523 83 D N 5.906 126.300 120.400 -0.010 0.000 2.196 83 D HA 0.049 4.689 4.640 0.001 0.000 0.228 83 D C 0.178 176.445 176.300 -0.056 0.000 1.028 83 D CA 1.454 55.437 54.000 -0.027 0.000 0.924 83 D CB 0.458 41.245 40.800 -0.023 0.000 1.025 83 D HN 0.391 nan 8.370 nan 0.000 0.438 84 K N -0.563 119.798 120.400 -0.065 0.000 2.395 84 K HA 0.599 4.920 4.320 0.001 0.000 0.247 84 K C -1.064 175.462 176.600 -0.123 0.000 0.973 84 K CA -0.807 55.427 56.287 -0.087 0.000 0.828 84 K CB 2.527 34.985 32.500 -0.071 0.000 1.272 84 K HN 0.083 nan 8.250 nan 0.000 0.439 85 L N 1.283 122.409 121.223 -0.161 0.000 2.356 85 L HA 0.371 4.711 4.340 0.001 0.000 0.277 85 L C -0.861 175.893 176.870 -0.193 0.000 0.996 85 L CA -0.945 53.752 54.840 -0.240 0.000 0.822 85 L CB 1.902 43.671 42.059 -0.484 0.000 1.256 85 L HN 0.700 nan 8.230 nan 0.000 0.413 86 C N 5.822 124.993 119.300 -0.215 0.000 2.281 86 C HA 0.647 5.108 4.460 0.001 0.000 0.336 86 C C 0.266 175.054 174.990 -0.336 0.000 1.217 86 C CA -0.521 58.351 59.018 -0.242 0.000 1.730 86 C CB -0.511 27.070 27.740 -0.265 0.000 2.338 86 C HN 0.567 nan 8.230 nan 0.000 0.521 87 V N 4.836 124.612 119.914 -0.230 0.000 2.864 87 V HA 0.688 4.809 4.120 0.001 0.000 0.314 87 V C -0.628 175.384 176.094 -0.137 0.000 1.073 87 V CA -0.924 61.280 62.300 -0.159 0.000 0.956 87 V CB 1.589 33.473 31.823 0.102 0.000 1.023 87 V HN 0.869 nan 8.190 nan 0.000 0.435 88 W N 3.859 125.208 121.300 0.081 0.000 2.388 88 W HA 0.303 4.964 4.660 0.001 0.000 0.308 88 W C 0.695 177.287 176.519 0.122 0.000 1.263 88 W CA -0.148 57.245 57.345 0.080 0.000 1.286 88 W CB 1.003 30.493 29.460 0.049 0.000 1.294 88 W HN 1.024 nan 8.180 nan 0.000 0.493 89 N N 1.301 120.191 118.700 0.318 0.000 2.398 89 N HA -0.180 4.560 4.740 0.001 0.000 0.188 89 N C 0.704 176.332 175.510 0.197 0.000 1.122 89 N CA 0.344 53.542 53.050 0.247 0.000 0.866 89 N CB -0.487 38.122 38.487 0.203 0.000 0.970 89 N HN 0.289 nan 8.380 nan 0.000 0.462 90 N N 0.466 119.292 118.700 0.209 0.000 2.421 90 N HA -0.036 4.705 4.740 0.001 0.000 0.201 90 N C -0.559 175.008 175.510 0.094 0.000 1.198 90 N CA 0.259 53.386 53.050 0.128 0.000 0.838 90 N CB 0.140 38.686 38.487 0.098 0.000 1.011 90 N HN 0.071 nan 8.380 nan 0.000 0.463 91 K N -0.139 120.337 120.400 0.128 0.000 2.477 91 K HA 0.390 4.711 4.320 0.001 0.000 0.255 91 K C -1.023 175.632 176.600 0.093 0.000 0.952 91 K CA -0.450 55.895 56.287 0.095 0.000 0.826 91 K CB 2.067 34.635 32.500 0.113 0.000 1.331 91 K HN -0.096 nan 8.250 nan 0.000 0.437 92 T N 3.370 117.959 114.554 0.058 0.000 2.847 92 T HA 0.374 4.724 4.350 0.001 0.000 0.291 92 T C -2.180 172.534 174.700 0.024 0.000 0.998 92 T CA -1.219 60.903 62.100 0.037 0.000 0.967 92 T CB 1.479 70.359 68.868 0.020 0.000 0.954 92 T HN 0.378 nan 8.240 nan 0.000 0.441 93 P HA 0.270 nan 4.420 nan 0.000 0.272 93 P C -0.310 177.040 177.300 0.084 0.000 1.240 93 P CA -0.704 62.398 63.100 0.003 0.000 0.791 93 P CB 0.577 32.254 31.700 -0.040 0.000 0.978 94 N N -0.229 118.536 118.700 0.107 0.000 2.345 94 N HA 0.050 4.790 4.740 0.001 0.000 0.243 94 N C 0.147 175.872 175.510 0.359 0.000 1.246 94 N CA 0.360 53.574 53.050 0.273 0.000 0.863 94 N CB -0.130 38.588 38.487 0.384 0.000 1.096 94 N HN 0.329 nan 8.380 nan 0.000 0.446 95 S N 1.633 117.552 115.700 0.364 0.000 2.437 95 S HA 0.457 4.927 4.470 0.001 0.000 0.305 95 S C 0.017 174.821 174.600 0.340 0.000 1.109 95 S CA -0.874 57.554 58.200 0.380 0.000 1.099 95 S CB 0.099 63.564 63.200 0.441 0.000 1.004 95 S HN 0.365 nan 8.310 nan 0.000 0.475 96 I N 4.804 125.497 120.570 0.206 0.000 2.533 96 I HA 0.174 4.344 4.170 0.001 0.000 0.284 96 I C 1.198 177.279 176.117 -0.061 0.000 1.109 96 I CA -0.173 61.126 61.300 -0.001 0.000 1.412 96 I CB 1.043 39.036 38.000 -0.012 0.000 1.396 96 I HN 0.868 nan 8.210 nan 0.000 0.543 97 A N 5.512 128.075 122.820 -0.430 0.000 2.035 97 A HA 0.690 5.010 4.320 0.001 0.000 0.208 97 A C 0.808 178.183 177.584 -0.349 0.000 1.206 97 A CA 0.657 52.275 52.037 -0.697 0.000 0.773 97 A CB 0.316 18.381 19.000 -1.560 0.000 0.878 97 A HN 0.748 nan 8.150 nan 0.000 0.469 98 A N -0.914 121.735 122.820 -0.286 0.000 2.604 98 A HA 0.674 4.994 4.320 0.001 0.000 0.295 98 A C -1.292 176.204 177.584 -0.147 0.000 1.067 98 A CA -0.272 51.660 52.037 -0.176 0.000 0.683 98 A CB 0.741 19.640 19.000 -0.169 0.000 1.281 98 A HN 0.655 nan 8.150 nan 0.000 0.407 99 I N 1.214 121.729 120.570 -0.092 0.000 2.608 99 I HA 0.743 4.913 4.170 0.001 0.000 0.295 99 I C -0.170 175.916 176.117 -0.052 0.000 1.049 99 I CA -0.232 61.025 61.300 -0.072 0.000 1.063 99 I CB 2.205 40.186 38.000 -0.033 0.000 1.248 99 I HN 0.892 nan 8.210 nan 0.000 0.424 100 S N 6.985 122.656 115.700 -0.048 0.000 2.536 100 S HA 0.786 5.256 4.470 0.001 0.000 0.287 100 S C -0.945 173.644 174.600 -0.018 0.000 1.101 100 S CA -0.837 57.344 58.200 -0.032 0.000 0.950 100 S CB 1.801 64.978 63.200 -0.038 0.000 1.056 100 S HN 0.618 nan 8.310 nan 0.000 0.481 101 M N 2.196 121.791 119.600 -0.008 0.000 2.393 101 M HA 0.584 5.064 4.480 0.001 0.000 0.299 101 M C -0.876 175.423 176.300 -0.002 0.000 1.103 101 M CA -0.136 55.165 55.300 0.002 0.000 0.910 101 M CB 2.420 35.025 32.600 0.009 0.000 1.659 101 M HN 0.930 nan 8.290 nan 0.000 0.445 102 E N 2.784 122.984 120.200 -0.000 0.000 2.347 102 E HA 0.577 4.927 4.350 0.001 0.000 0.285 102 E C -1.349 175.252 176.600 0.001 0.000 0.925 102 E CA -0.600 55.799 56.400 -0.002 0.000 0.779 102 E CB 1.718 31.414 29.700 -0.006 0.000 1.233 102 E HN 0.556 nan 8.360 nan 0.000 0.414 103 K N 0.000 120.400 120.400 0.000 0.000 2.780 103 K HA 0.000 4.320 4.320 0.001 0.000 0.191 103 K CA 0.000 56.288 56.287 0.001 0.000 0.838 103 K CB 0.000 32.502 32.500 0.003 0.000 1.064 103 K HN 0.000 nan 8.250 nan 0.000 0.543