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 2e5l_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 0.000 177.289 177.300 -0.019 0.000 1.155 2 P CA 0.000 63.081 63.100 -0.031 0.000 0.800 2 P CB 0.000 31.679 31.700 -0.035 0.000 0.726 3 I N 1.060 121.618 120.570 -0.020 0.000 2.752 3 I HA 0.304 4.474 4.170 0.000 0.000 0.287 3 I C 0.997 177.108 176.117 -0.010 0.000 1.188 3 I CA 0.928 62.221 61.300 -0.012 0.000 1.427 3 I CB 0.184 38.176 38.000 -0.014 0.000 1.365 3 I HN 0.444 nan 8.210 nan 0.000 0.585 4 T N 2.376 116.927 114.554 -0.005 0.000 2.940 4 T HA 0.425 4.775 4.350 0.000 0.000 0.288 4 T C 0.870 175.568 174.700 -0.002 0.000 1.033 4 T CA -1.066 61.031 62.100 -0.004 0.000 1.033 4 T CB 1.540 70.407 68.868 -0.002 0.000 1.079 4 T HN 0.480 nan 8.240 nan 0.000 0.496 5 K N 0.515 120.913 120.400 -0.003 0.000 2.044 5 K HA -0.174 4.146 4.320 0.000 0.000 0.210 5 K C 2.158 178.759 176.600 0.001 0.000 1.049 5 K CA 1.548 57.834 56.287 -0.002 0.000 0.927 5 K CB -0.111 32.387 32.500 -0.003 0.000 0.713 5 K HN 0.579 nan 8.250 nan 0.000 0.443 6 E N 1.103 121.304 120.200 0.002 0.000 2.048 6 E HA -0.240 4.110 4.350 0.000 0.000 0.202 6 E C 2.033 178.638 176.600 0.008 0.000 1.021 6 E CA 1.402 57.804 56.400 0.004 0.000 0.825 6 E CB -0.167 29.535 29.700 0.004 0.000 0.756 6 E HN 0.332 nan 8.360 nan 0.000 0.454 7 E N 0.540 120.745 120.200 0.009 0.000 2.107 7 E HA -0.117 4.233 4.350 0.000 0.000 0.191 7 E C 2.046 178.657 176.600 0.018 0.000 0.982 7 E CA 0.583 56.991 56.400 0.014 0.000 0.809 7 E CB -0.125 29.583 29.700 0.013 0.000 0.756 7 E HN 0.228 nan 8.360 nan 0.000 0.459 8 K N 0.991 121.398 120.400 0.012 0.000 2.001 8 K HA -0.145 4.175 4.320 0.000 0.000 0.208 8 K C 2.074 178.684 176.600 0.017 0.000 1.048 8 K CA 1.250 57.544 56.287 0.011 0.000 0.932 8 K CB 0.036 32.536 32.500 0.000 0.000 0.715 8 K HN 0.035 nan 8.250 nan 0.000 0.437 9 Q N 0.451 120.258 119.800 0.012 0.000 2.226 9 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 9 Q C 2.033 178.047 176.000 0.023 0.000 0.975 9 Q CA 1.354 57.165 55.803 0.012 0.000 0.866 9 Q CB -0.066 28.675 28.738 0.005 0.000 0.915 9 Q HN 0.322 nan 8.270 nan 0.000 0.440 10 K N 0.853 121.269 120.400 0.027 0.000 2.057 10 K HA -0.141 4.179 4.320 0.000 0.000 0.207 10 K C 1.912 178.549 176.600 0.063 0.000 1.049 10 K CA 1.242 57.548 56.287 0.032 0.000 0.931 10 K CB 0.096 32.613 32.500 0.028 0.000 0.714 10 K HN 0.028 nan 8.250 nan 0.000 0.440 11 V N 1.830 121.795 119.914 0.086 0.000 2.358 11 V HA -0.249 3.871 4.120 0.000 0.000 0.246 11 V C 2.318 178.550 176.094 0.231 0.000 1.047 11 V CA 1.678 64.080 62.300 0.171 0.000 1.035 11 V CB -0.414 31.478 31.823 0.115 0.000 0.658 11 V HN 0.305 nan 8.190 nan 0.000 0.452 12 I N -0.256 120.384 120.570 0.117 0.000 2.076 12 I HA -0.299 3.871 4.170 0.000 0.000 0.237 12 I C 2.760 178.934 176.117 0.095 0.000 1.059 12 I CA 1.716 63.073 61.300 0.094 0.000 1.317 12 I CB -0.698 37.318 38.000 0.026 0.000 1.037 12 I HN 0.298 nan 8.210 nan 0.000 0.398 13 Q N 0.326 120.154 119.800 0.046 0.000 2.217 13 Q HA -0.295 4.045 4.340 0.000 0.000 0.209 13 Q C 2.075 178.077 176.000 0.004 0.000 0.988 13 Q CA 1.748 57.559 55.803 0.013 0.000 0.878 13 Q CB -0.268 28.472 28.738 0.003 0.000 0.909 13 Q HN 0.410 nan 8.270 nan 0.000 0.424 14 E N -0.323 119.893 120.200 0.026 0.000 2.208 14 E HA -0.104 4.246 4.350 0.000 0.000 0.193 14 E C 0.891 177.322 176.600 -0.282 0.000 0.988 14 E CA 1.014 57.344 56.400 -0.117 0.000 0.828 14 E CB 0.082 29.708 29.700 -0.123 0.000 0.763 14 E HN 0.304 nan 8.360 nan 0.000 0.478 15 F N -0.502 119.435 119.950 -0.022 0.000 2.680 15 F HA 0.466 4.993 4.527 -0.000 0.000 0.290 15 F C 0.993 176.774 175.800 -0.031 0.000 1.114 15 F CA 0.153 58.142 58.000 -0.019 0.000 1.333 15 F CB -0.431 38.561 39.000 -0.013 0.000 1.091 15 F HN -0.100 nan 8.300 nan 0.000 0.606 16 A N 1.255 124.141 122.820 0.111 0.000 2.603 16 A HA -0.038 4.282 4.320 0.000 0.000 0.235 16 A C 1.648 179.217 177.584 -0.025 0.000 1.035 16 A CA -0.067 51.956 52.037 -0.023 0.000 0.755 16 A CB 0.265 19.192 19.000 -0.123 0.000 0.954 16 A HN 0.220 nan 8.150 nan 0.000 0.511 17 R N 0.616 121.097 120.500 -0.032 0.000 2.090 17 R HA 0.016 4.356 4.340 0.000 0.000 0.228 17 R C -0.002 176.436 176.300 0.229 0.000 1.110 17 R CA 1.366 57.544 56.100 0.130 0.000 0.973 17 R CB -0.634 29.832 30.300 0.278 0.000 0.869 17 R HN 0.821 nan 8.270 nan 0.000 0.440 18 F N -1.696 118.273 119.950 0.032 0.000 2.613 18 F HA 0.582 5.109 4.527 -0.000 0.000 0.310 18 F C -2.773 173.041 175.800 0.023 0.000 1.085 18 F CA -3.333 54.680 58.000 0.023 0.000 0.945 18 F CB 0.576 39.588 39.000 0.020 0.000 1.298 18 F HN -0.288 nan 8.300 nan 0.000 0.455 19 P HA 0.272 nan 4.420 nan 0.000 0.265 19 P C 0.542 177.868 177.300 0.043 0.000 1.187 19 P CA 1.277 64.403 63.100 0.044 0.000 0.766 19 P CB 0.705 32.452 31.700 0.078 0.000 0.820 20 G N 1.220 110.000 108.800 -0.032 0.000 2.149 20 G HA2 -0.190 3.770 3.960 0.000 0.000 0.235 20 G HA3 -0.190 3.770 3.960 0.000 0.000 0.235 20 G C -0.285 174.560 174.900 -0.092 0.000 1.018 20 G CA -0.097 44.994 45.100 -0.015 0.000 0.728 20 G HN 0.728 nan 8.290 nan 0.000 0.508 21 D N 0.171 120.402 120.400 -0.281 0.000 2.408 21 D HA 0.508 5.148 4.640 0.000 0.000 0.243 21 D C 1.268 177.443 176.300 -0.208 0.000 1.075 21 D CA 0.238 54.008 54.000 -0.383 0.000 0.832 21 D CB 1.120 41.342 40.800 -0.963 0.000 1.162 21 D HN 0.194 nan 8.370 nan 0.000 0.515 22 T N 0.127 114.613 114.554 -0.112 0.000 3.085 22 T HA 0.393 4.743 4.350 0.000 0.000 0.264 22 T C 0.694 175.364 174.700 -0.050 0.000 1.019 22 T CA -0.468 61.591 62.100 -0.068 0.000 0.910 22 T CB 0.570 69.415 68.868 -0.038 0.000 1.059 22 T HN 0.393 nan 8.240 nan 0.000 0.542 23 G N 0.437 109.208 108.800 -0.049 0.000 2.378 23 G HA2 0.523 4.483 3.960 0.000 0.000 0.291 23 G HA3 0.523 4.483 3.960 0.000 0.000 0.291 23 G C -1.062 173.838 174.900 -0.001 0.000 1.421 23 G CA -0.482 44.605 45.100 -0.021 0.000 1.154 23 G HN 0.261 nan 8.290 nan 0.000 0.590 24 S N 0.497 116.197 115.700 0.001 0.000 2.564 24 S HA 0.546 5.016 4.470 0.000 0.000 0.274 24 S C 1.267 175.892 174.600 0.041 0.000 1.124 24 S CA -0.499 57.725 58.200 0.039 0.000 0.869 24 S CB 1.786 65.013 63.200 0.045 0.000 1.105 24 S HN 0.376 nan 8.310 nan 0.000 0.472 25 T N 2.009 116.612 114.554 0.081 0.000 2.620 25 T HA -0.227 4.123 4.350 0.000 0.000 0.267 25 T C 1.609 176.335 174.700 0.042 0.000 1.044 25 T CA 2.246 64.398 62.100 0.086 0.000 1.161 25 T CB -0.457 68.502 68.868 0.151 0.000 0.862 25 T HN 0.666 nan 8.240 nan 0.000 0.438 26 E N 0.250 120.486 120.200 0.059 0.000 2.048 26 E HA -0.146 4.204 4.350 0.000 0.000 0.202 26 E C 2.328 178.890 176.600 -0.064 0.000 1.021 26 E CA 1.394 57.826 56.400 0.052 0.000 0.825 26 E CB -0.686 29.093 29.700 0.131 0.000 0.756 26 E HN 0.373 nan 8.360 nan 0.000 0.454 27 V N 0.717 120.613 119.914 -0.030 0.000 2.261 27 V HA -0.310 3.810 4.120 0.000 0.000 0.246 27 V C 2.323 178.347 176.094 -0.116 0.000 1.047 27 V CA 2.091 64.346 62.300 -0.074 0.000 1.015 27 V CB -0.807 30.996 31.823 -0.034 0.000 0.642 27 V HN 0.286 nan 8.190 nan 0.000 0.446 28 Q N -0.024 119.737 119.800 -0.065 0.000 2.062 28 Q HA -0.227 4.113 4.340 0.000 0.000 0.209 28 Q C 2.414 178.364 176.000 -0.084 0.000 0.996 28 Q CA 2.454 58.223 55.803 -0.056 0.000 0.859 28 Q CB -0.605 28.120 28.738 -0.022 0.000 0.920 28 Q HN 0.616 nan 8.270 nan 0.000 0.415 29 V N 1.026 120.884 119.914 -0.094 0.000 2.261 29 V HA -0.274 3.846 4.120 0.000 0.000 0.246 29 V C 2.437 178.405 176.094 -0.209 0.000 1.047 29 V CA 1.709 63.942 62.300 -0.112 0.000 1.015 29 V CB -1.339 30.438 31.823 -0.076 0.000 0.642 29 V HN 0.400 nan 8.190 nan 0.000 0.446 30 A N 0.367 122.953 122.820 -0.390 0.000 1.881 30 A HA -0.277 4.043 4.320 0.000 0.000 0.219 30 A C 2.149 179.546 177.584 -0.311 0.000 1.215 30 A CA 2.508 54.167 52.037 -0.630 0.000 0.648 30 A CB -0.862 17.489 19.000 -1.082 0.000 0.832 30 A HN 0.416 nan 8.150 nan 0.000 0.455 31 L N -0.385 120.712 121.223 -0.211 0.000 2.013 31 L HA -0.211 4.129 4.340 0.000 0.000 0.212 31 L C 2.617 179.437 176.870 -0.083 0.000 1.073 31 L CA 1.594 56.366 54.840 -0.113 0.000 0.753 31 L CB -0.887 41.123 42.059 -0.081 0.000 0.890 31 L HN 0.410 nan 8.230 nan 0.000 0.432 32 L N -1.204 119.970 121.223 -0.081 0.000 1.956 32 L HA -0.303 4.037 4.340 0.000 0.000 0.216 32 L C 2.437 179.279 176.870 -0.047 0.000 1.073 32 L CA 2.196 57.004 54.840 -0.054 0.000 0.762 32 L CB -1.284 40.748 42.059 -0.046 0.000 0.889 32 L HN 0.315 nan 8.230 nan 0.000 0.433 33 T N 0.582 115.099 114.554 -0.061 0.000 2.714 33 T HA -0.288 4.062 4.350 0.000 0.000 0.268 33 T C 1.838 176.521 174.700 -0.027 0.000 1.036 33 T CA 1.544 63.618 62.100 -0.043 0.000 1.148 33 T CB -0.407 68.424 68.868 -0.063 0.000 0.856 33 T HN 0.233 nan 8.240 nan 0.000 0.462 34 L N 0.792 121.992 121.223 -0.038 0.000 1.943 34 L HA -0.213 4.127 4.340 0.000 0.000 0.215 34 L C 2.877 179.742 176.870 -0.009 0.000 1.074 34 L CA 1.708 56.538 54.840 -0.017 0.000 0.759 34 L CB -0.267 41.779 42.059 -0.021 0.000 0.888 34 L HN 0.196 nan 8.230 nan 0.000 0.433 35 R N -0.096 120.394 120.500 -0.016 0.000 2.119 35 R HA -0.236 4.104 4.340 0.000 0.000 0.246 35 R C 2.134 178.434 176.300 -0.000 0.000 1.146 35 R CA 1.987 58.079 56.100 -0.013 0.000 0.962 35 R CB -0.823 29.465 30.300 -0.020 0.000 0.863 35 R HN 0.462 nan 8.270 nan 0.000 0.442 36 I N 1.283 121.854 120.570 0.001 0.000 2.099 36 I HA -0.322 3.848 4.170 0.000 0.000 0.239 36 I C 2.006 178.140 176.117 0.029 0.000 1.066 36 I CA 1.716 63.026 61.300 0.015 0.000 1.324 36 I CB -0.626 37.381 38.000 0.011 0.000 1.037 36 I HN 0.295 nan 8.210 nan 0.000 0.401 37 N N 0.212 118.926 118.700 0.023 0.000 2.061 37 N HA -0.213 4.527 4.740 0.000 0.000 0.193 37 N C 2.045 177.579 175.510 0.041 0.000 1.030 37 N CA 0.987 54.056 53.050 0.032 0.000 0.856 37 N CB -0.036 38.467 38.487 0.026 0.000 1.023 37 N HN 0.186 nan 8.380 nan 0.000 0.424 38 R N 1.159 121.678 120.500 0.030 0.000 2.103 38 R HA -0.113 4.227 4.340 0.000 0.000 0.242 38 R C 2.195 178.529 176.300 0.056 0.000 1.142 38 R CA 0.871 56.990 56.100 0.032 0.000 0.960 38 R CB -1.025 29.279 30.300 0.006 0.000 0.858 38 R HN 0.381 nan 8.270 nan 0.000 0.439 39 L N 0.308 121.563 121.223 0.053 0.000 1.988 39 L HA -0.190 4.150 4.340 0.000 0.000 0.207 39 L C 2.229 179.186 176.870 0.146 0.000 1.071 39 L CA 1.533 56.429 54.840 0.094 0.000 0.744 39 L CB -0.430 41.672 42.059 0.071 0.000 0.893 39 L HN 0.193 nan 8.230 nan 0.000 0.433 40 S N -0.119 115.643 115.700 0.104 0.000 2.380 40 S HA -0.332 4.138 4.470 0.000 0.000 0.229 40 S C 1.711 176.368 174.600 0.094 0.000 1.050 40 S CA 1.985 60.242 58.200 0.094 0.000 1.100 40 S CB -0.517 62.723 63.200 0.067 0.000 0.984 40 S HN 0.400 nan 8.310 nan 0.000 0.434 41 E N 0.802 121.056 120.200 0.090 0.000 2.147 41 E HA -0.237 4.113 4.350 0.000 0.000 0.199 41 E C 1.782 178.455 176.600 0.121 0.000 1.005 41 E CA 1.692 58.143 56.400 0.085 0.000 0.810 41 E CB -0.348 29.398 29.700 0.077 0.000 0.736 41 E HN 0.769 nan 8.360 nan 0.000 0.460 42 H N -1.007 118.096 119.070 0.056 0.000 2.547 42 H HA 0.133 4.689 4.556 0.000 0.000 0.272 42 H C 1.285 176.681 175.328 0.114 0.000 0.989 42 H CA 0.871 56.971 56.048 0.087 0.000 1.214 42 H CB 0.104 29.891 29.762 0.043 0.000 1.389 42 H HN 0.195 nan 8.280 nan 0.000 0.577 43 L N -0.260 120.980 121.223 0.029 0.000 2.607 43 L HA 0.125 4.465 4.340 0.000 0.000 0.228 43 L C 1.789 178.626 176.870 -0.055 0.000 1.123 43 L CA 0.156 54.974 54.840 -0.038 0.000 0.890 43 L CB 0.073 42.169 42.059 0.062 0.000 1.103 43 L HN 0.188 nan 8.230 nan 0.000 0.468 44 K N -0.092 120.288 120.400 -0.033 0.000 2.155 44 K HA 0.037 4.357 4.320 0.000 0.000 0.203 44 K C 0.611 177.161 176.600 -0.084 0.000 1.052 44 K CA 0.660 56.922 56.287 -0.041 0.000 0.948 44 K CB 0.255 32.746 32.500 -0.016 0.000 0.728 44 K HN 0.066 nan 8.250 nan 0.000 0.448 45 V N 0.427 120.273 119.914 -0.113 0.000 3.093 45 V HA 0.133 4.253 4.120 0.000 0.000 0.320 45 V C -0.335 175.616 176.094 -0.239 0.000 1.093 45 V CA -0.836 61.327 62.300 -0.228 0.000 1.016 45 V CB 1.169 32.809 31.823 -0.305 0.000 1.096 45 V HN 0.461 nan 8.190 nan 0.000 0.452 46 H N -0.028 118.919 119.070 -0.205 0.000 2.750 46 H HA -0.148 4.408 4.556 0.000 0.000 0.327 46 H C 0.824 176.015 175.328 -0.228 0.000 1.199 46 H CA 0.705 56.614 56.048 -0.232 0.000 1.149 46 H CB -1.241 28.296 29.762 -0.375 0.000 1.543 46 H HN 0.687 nan 8.280 nan 0.000 0.427 47 K N 0.578 120.904 120.400 -0.124 0.000 2.525 47 K HA -0.010 4.310 4.320 0.000 0.000 0.192 47 K C 1.291 177.741 176.600 -0.249 0.000 1.029 47 K CA 0.656 56.850 56.287 -0.155 0.000 1.029 47 K CB 0.186 32.613 32.500 -0.123 0.000 0.814 47 K HN 0.456 nan 8.250 nan 0.000 0.503 48 K N 0.769 121.046 120.400 -0.204 0.000 2.444 48 K HA 0.010 4.330 4.320 0.000 0.000 0.193 48 K C 0.158 176.587 176.600 -0.286 0.000 1.024 48 K CA 0.207 56.328 56.287 -0.276 0.000 1.077 48 K CB 0.326 32.767 32.500 -0.099 0.000 0.833 48 K HN 0.023 nan 8.250 nan 0.000 0.517 49 D N 1.505 121.806 120.400 -0.166 0.000 2.619 49 D HA 0.007 4.647 4.640 0.000 0.000 0.224 49 D C 0.655 177.011 176.300 0.094 0.000 1.133 49 D CA 0.080 54.086 54.000 0.011 0.000 1.017 49 D CB 0.160 41.005 40.800 0.075 0.000 1.077 49 D HN 0.198 nan 8.370 nan 0.000 0.503 50 H N 0.355 119.573 119.070 0.246 0.000 2.491 50 H HA -0.084 4.472 4.556 0.000 0.000 0.290 50 H C 1.183 176.600 175.328 0.150 0.000 1.050 50 H CA 0.941 57.096 56.048 0.179 0.000 1.309 50 H CB 0.380 30.191 29.762 0.081 0.000 1.392 50 H HN 0.518 nan 8.280 nan 0.000 0.554 51 H N 0.420 119.605 119.070 0.192 0.000 2.276 51 H HA -0.048 4.508 4.556 0.000 0.000 0.301 51 H C 2.391 177.783 175.328 0.108 0.000 1.073 51 H CA 1.628 57.751 56.048 0.125 0.000 1.311 51 H CB -0.235 29.577 29.762 0.084 0.000 1.379 51 H HN 0.162 nan 8.280 nan 0.000 0.494 52 S N 0.045 115.896 115.700 0.252 0.000 2.442 52 S HA -0.218 4.252 4.470 0.000 0.000 0.236 52 S C 1.897 176.601 174.600 0.174 0.000 1.007 52 S CA 1.097 59.398 58.200 0.169 0.000 0.965 52 S CB -0.393 62.911 63.200 0.174 0.000 0.773 52 S HN 0.604 nan 8.310 nan 0.000 0.504 53 H N 1.483 120.621 119.070 0.112 0.000 2.489 53 H HA 0.029 4.585 4.556 0.000 0.000 0.293 53 H C 2.401 177.766 175.328 0.061 0.000 1.066 53 H CA 1.139 57.242 56.048 0.090 0.000 1.305 53 H CB 0.042 29.872 29.762 0.113 0.000 1.386 53 H HN 0.351 nan 8.280 nan 0.000 0.551 54 R N 0.050 120.510 120.500 -0.068 0.000 2.056 54 R HA -0.058 4.282 4.340 0.000 0.000 0.227 54 R C 2.723 178.959 176.300 -0.106 0.000 1.149 54 R CA 1.269 57.287 56.100 -0.136 0.000 0.937 54 R CB -0.695 29.570 30.300 -0.058 0.000 0.835 54 R HN 0.320 nan 8.270 nan 0.000 0.430 55 G N 1.791 110.569 108.800 -0.036 0.000 2.550 55 G HA2 -0.341 3.619 3.960 0.000 0.000 0.222 55 G HA3 -0.341 3.619 3.960 0.000 0.000 0.222 55 G C 1.295 176.174 174.900 -0.035 0.000 1.113 55 G CA 1.244 46.330 45.100 -0.023 0.000 0.748 55 G HN 0.348 nan 8.290 nan 0.000 0.585 56 L N -0.051 121.147 121.223 -0.042 0.000 1.961 56 L HA 0.033 4.373 4.340 0.000 0.000 0.210 56 L C 2.691 179.519 176.870 -0.070 0.000 1.072 56 L CA 1.651 56.471 54.840 -0.034 0.000 0.749 56 L CB -0.715 41.341 42.059 -0.004 0.000 0.889 56 L HN 0.154 nan 8.230 nan 0.000 0.432 57 L N -0.637 120.494 121.223 -0.154 0.000 2.051 57 L HA -0.307 4.033 4.340 0.000 0.000 0.214 57 L C 2.582 179.409 176.870 -0.072 0.000 1.076 57 L CA 2.340 57.103 54.840 -0.127 0.000 0.758 57 L CB -0.807 41.147 42.059 -0.176 0.000 0.890 57 L HN 0.353 nan 8.230 nan 0.000 0.433 58 M N -1.902 117.656 119.600 -0.069 0.000 2.073 58 M HA -0.302 4.178 4.480 0.000 0.000 0.258 58 M C 2.391 178.671 176.300 -0.033 0.000 1.070 58 M CA 1.950 57.223 55.300 -0.045 0.000 1.103 58 M CB -0.634 31.941 32.600 -0.040 0.000 1.321 58 M HN 0.295 nan 8.290 nan 0.000 0.405 59 M N -0.201 119.381 119.600 -0.029 0.000 2.065 59 M HA -0.193 4.287 4.480 0.000 0.000 0.259 59 M C 2.257 178.547 176.300 -0.017 0.000 1.071 59 M CA 1.526 56.813 55.300 -0.021 0.000 1.109 59 M CB -0.840 31.751 32.600 -0.016 0.000 1.313 59 M HN 0.107 nan 8.290 nan 0.000 0.408 60 V N 0.653 120.558 119.914 -0.015 0.000 2.380 60 V HA -0.238 3.882 4.120 0.000 0.000 0.251 60 V C 2.609 178.699 176.094 -0.006 0.000 1.063 60 V CA 2.181 64.478 62.300 -0.006 0.000 1.055 60 V CB -1.900 29.922 31.823 -0.002 0.000 0.657 60 V HN 0.691 nan 8.190 nan 0.000 0.455 61 G N -0.963 107.828 108.800 -0.015 0.000 2.459 61 G HA2 -0.376 3.584 3.960 0.000 0.000 0.217 61 G HA3 -0.376 3.584 3.960 0.000 0.000 0.217 61 G C 1.508 176.402 174.900 -0.009 0.000 1.183 61 G CA 1.214 46.306 45.100 -0.013 0.000 0.776 61 G HN 0.496 nan 8.290 nan 0.000 0.552 62 Q N 0.259 120.051 119.800 -0.014 0.000 2.030 62 Q HA -0.038 4.302 4.340 0.000 0.000 0.204 62 Q C 2.556 178.553 176.000 -0.004 0.000 0.986 62 Q CA 1.766 57.562 55.803 -0.013 0.000 0.843 62 Q CB -0.425 28.302 28.738 -0.019 0.000 0.904 62 Q HN 0.495 nan 8.270 nan 0.000 0.420 63 R N -0.101 120.397 120.500 -0.003 0.000 2.143 63 R HA -0.251 4.089 4.340 0.000 0.000 0.239 63 R C 2.370 178.685 176.300 0.024 0.000 1.126 63 R CA 2.468 58.572 56.100 0.006 0.000 0.927 63 R CB -0.390 29.913 30.300 0.004 0.000 0.860 63 R HN 0.443 nan 8.270 nan 0.000 0.433 64 R N -0.290 120.225 120.500 0.025 0.000 2.152 64 R HA -0.131 4.209 4.340 0.000 0.000 0.232 64 R C 2.157 178.472 176.300 0.025 0.000 1.117 64 R CA 1.578 57.698 56.100 0.034 0.000 0.981 64 R CB -0.410 29.907 30.300 0.029 0.000 0.870 64 R HN 0.093 nan 8.270 nan 0.000 0.451 65 R N 1.141 121.650 120.500 0.016 0.000 2.120 65 R HA 0.028 4.368 4.340 0.000 0.000 0.234 65 R C 2.101 178.422 176.300 0.035 0.000 1.123 65 R CA 1.306 57.414 56.100 0.013 0.000 0.975 65 R CB -0.225 30.073 30.300 -0.003 0.000 0.866 65 R HN 0.315 nan 8.270 nan 0.000 0.446 66 L N -0.557 120.693 121.223 0.045 0.000 2.068 66 L HA -0.061 4.279 4.340 0.000 0.000 0.204 66 L C 2.129 179.063 176.870 0.108 0.000 1.076 66 L CA 0.865 55.760 54.840 0.092 0.000 0.753 66 L CB -0.436 41.666 42.059 0.071 0.000 0.910 66 L HN 0.171 nan 8.230 nan 0.000 0.439 67 L N -0.210 121.055 121.223 0.069 0.000 2.127 67 L HA -0.239 4.101 4.340 0.000 0.000 0.211 67 L C 2.794 179.581 176.870 -0.138 0.000 1.089 67 L CA 1.214 56.076 54.840 0.036 0.000 0.757 67 L CB -0.633 41.519 42.059 0.155 0.000 0.899 67 L HN 0.284 nan 8.230 nan 0.000 0.434 68 R N -0.505 119.956 120.500 -0.065 0.000 2.096 68 R HA -0.250 4.090 4.340 0.000 0.000 0.235 68 R C 2.477 178.729 176.300 -0.080 0.000 1.127 68 R CA 1.657 57.696 56.100 -0.103 0.000 0.968 68 R CB -0.405 29.878 30.300 -0.029 0.000 0.861 68 R HN 0.301 nan 8.270 nan 0.000 0.440 69 Y N 0.675 120.912 120.300 -0.105 0.000 2.274 69 Y HA -0.189 4.361 4.550 0.000 0.000 0.290 69 Y C 1.834 177.680 175.900 -0.091 0.000 1.145 69 Y CA 1.094 59.148 58.100 -0.076 0.000 1.203 69 Y CB -0.134 38.301 38.460 -0.042 0.000 0.984 69 Y HN 0.063 nan 8.280 nan 0.000 0.533 70 L N 0.421 121.495 121.223 -0.248 0.000 2.023 70 L HA -0.218 4.122 4.340 0.000 0.000 0.205 70 L C 2.339 178.997 176.870 -0.354 0.000 1.073 70 L CA 1.974 56.633 54.840 -0.302 0.000 0.745 70 L CB -1.367 40.629 42.059 -0.104 0.000 0.900 70 L HN 0.334 nan 8.230 nan 0.000 0.435 71 Q N -0.518 118.967 119.800 -0.524 0.000 2.443 71 Q HA -0.252 4.088 4.340 0.000 0.000 0.213 71 Q C 2.054 177.910 176.000 -0.241 0.000 0.982 71 Q CA 1.202 56.738 55.803 -0.444 0.000 0.894 71 Q CB 0.205 28.622 28.738 -0.534 0.000 0.947 71 Q HN 0.319 nan 8.270 nan 0.000 0.480 72 R N -0.173 120.176 120.500 -0.251 0.000 2.043 72 R HA -0.057 4.283 4.340 0.000 0.000 0.221 72 R C 1.559 177.740 176.300 -0.199 0.000 1.196 72 R CA 0.951 56.938 56.100 -0.188 0.000 0.949 72 R CB 0.057 30.266 30.300 -0.151 0.000 0.838 72 R HN 0.093 nan 8.270 nan 0.000 0.446 73 E N 1.034 121.040 120.200 -0.323 0.000 2.993 73 E HA -0.080 4.270 4.350 0.000 0.000 0.408 73 E C -0.276 176.236 176.600 -0.147 0.000 0.684 73 E CA 0.614 56.872 56.400 -0.237 0.000 2.506 73 E CB -0.617 28.895 29.700 -0.314 0.000 1.463 73 E HN 0.314 nan 8.360 nan 0.000 0.530 74 D N 1.810 122.140 120.400 -0.118 0.000 2.365 74 D HA 0.053 4.693 4.640 0.000 0.000 0.237 74 D C -1.508 174.786 176.300 -0.010 0.000 1.190 74 D CA -1.501 52.471 54.000 -0.047 0.000 0.867 74 D CB 1.130 41.920 40.800 -0.017 0.000 1.050 74 D HN 0.016 nan 8.370 nan 0.000 0.491 75 P HA -0.187 nan 4.420 nan 0.000 0.216 75 P C 1.184 178.554 177.300 0.116 0.000 1.150 75 P CA 0.850 64.000 63.100 0.083 0.000 0.837 75 P CB 0.676 32.412 31.700 0.061 0.000 0.786 76 E N 0.725 120.963 120.200 0.062 0.000 2.086 76 E HA -0.215 4.135 4.350 0.000 0.000 0.200 76 E C 2.375 179.012 176.600 0.062 0.000 1.012 76 E CA 1.593 58.023 56.400 0.050 0.000 0.812 76 E CB -0.581 29.138 29.700 0.032 0.000 0.743 76 E HN 0.111 nan 8.360 nan 0.000 0.453 77 R N -1.236 119.308 120.500 0.073 0.000 2.092 77 R HA -0.158 4.182 4.340 0.000 0.000 0.231 77 R C 2.365 178.743 176.300 0.129 0.000 1.119 77 R CA 1.411 57.563 56.100 0.086 0.000 0.970 77 R CB -0.482 29.863 30.300 0.075 0.000 0.864 77 R HN 0.347 nan 8.270 nan 0.000 0.440 78 Y N 1.572 121.874 120.300 0.002 0.000 2.109 78 Y HA -0.158 4.392 4.550 0.000 0.000 0.285 78 Y C 2.167 178.077 175.900 0.017 0.000 1.131 78 Y CA 1.346 59.449 58.100 0.006 0.000 1.121 78 Y CB -0.282 38.171 38.460 -0.011 0.000 0.987 78 Y HN -0.173 nan 8.280 nan 0.000 0.495 79 R N 0.135 120.579 120.500 -0.093 0.000 2.133 79 R HA -0.229 4.111 4.340 0.000 0.000 0.247 79 R C 2.318 178.531 176.300 -0.144 0.000 1.151 79 R CA 1.501 57.487 56.100 -0.191 0.000 0.971 79 R CB -0.669 29.607 30.300 -0.041 0.000 0.866 79 R HN 0.493 nan 8.270 nan 0.000 0.447 80 A N 0.402 123.188 122.820 -0.057 0.000 2.072 80 A HA 0.034 4.354 4.320 0.000 0.000 0.216 80 A C 2.022 179.605 177.584 -0.001 0.000 1.156 80 A CA 0.298 52.321 52.037 -0.023 0.000 0.701 80 A CB -0.121 18.885 19.000 0.009 0.000 0.816 80 A HN 0.219 nan 8.150 nan 0.000 0.458 81 L N -0.327 120.898 121.223 0.003 0.000 2.044 81 L HA -0.085 4.255 4.340 0.000 0.000 0.205 81 L C 2.340 179.225 176.870 0.025 0.000 1.075 81 L CA 1.178 56.058 54.840 0.067 0.000 0.747 81 L CB -0.247 41.868 42.059 0.094 0.000 0.903 81 L HN 0.388 nan 8.230 nan 0.000 0.435 82 I N -0.141 120.371 120.570 -0.097 0.000 2.208 82 I HA -0.361 3.809 4.170 0.000 0.000 0.245 82 I C 2.454 178.549 176.117 -0.036 0.000 1.097 82 I CA 1.602 62.848 61.300 -0.090 0.000 1.363 82 I CB -0.364 37.519 38.000 -0.196 0.000 1.051 82 I HN 0.398 nan 8.210 nan 0.000 0.413 83 E N 1.354 121.526 120.200 -0.046 0.000 2.118 83 E HA -0.293 4.057 4.350 0.000 0.000 0.195 83 E C 2.149 178.759 176.600 0.015 0.000 0.992 83 E CA 1.419 57.807 56.400 -0.020 0.000 0.804 83 E CB 0.043 29.726 29.700 -0.028 0.000 0.741 83 E HN 0.301 nan 8.360 nan 0.000 0.458 84 K N -0.388 120.042 120.400 0.050 0.000 2.296 84 K HA -0.016 4.304 4.320 0.000 0.000 0.200 84 K C 1.823 178.536 176.600 0.188 0.000 1.048 84 K CA 0.399 56.741 56.287 0.092 0.000 0.966 84 K CB 0.254 32.813 32.500 0.099 0.000 0.754 84 K HN 0.165 nan 8.250 nan 0.000 0.466 85 L N -1.504 119.817 121.223 0.163 0.000 2.379 85 L HA 0.237 4.577 4.340 0.000 0.000 0.190 85 L C 0.429 177.343 176.870 0.073 0.000 1.111 85 L CA 0.454 55.379 54.840 0.142 0.000 0.820 85 L CB 0.411 42.514 42.059 0.075 0.000 1.046 85 L HN 0.334 nan 8.230 nan 0.000 0.485 86 G N 1.201 110.024 108.800 0.039 0.000 2.698 86 G HA2 -0.074 3.886 3.960 0.000 0.000 0.360 86 G HA3 -0.074 3.886 3.960 0.000 0.000 0.360 86 G C -0.725 174.184 174.900 0.014 0.000 1.005 86 G CA -0.496 44.616 45.100 0.019 0.000 1.293 86 G HN 0.092 nan 8.290 nan 0.000 0.590 87 I N 0.724 121.295 120.570 0.002 0.000 3.869 87 I HA 0.669 4.839 4.170 0.000 0.000 0.260 87 I C 1.311 177.430 176.117 0.005 0.000 1.160 87 I CA -1.283 60.021 61.300 0.007 0.000 1.248 87 I CB 1.016 39.023 38.000 0.011 0.000 1.393 87 I HN 0.560 nan 8.210 nan 0.000 0.473 88 R N 0.301 120.810 120.500 0.015 0.000 4.065 88 R HA -0.118 4.222 4.340 0.000 0.000 0.330 88 R C -0.071 176.240 176.300 0.019 0.000 0.241 88 R CA 0.979 57.090 56.100 0.018 0.000 1.092 88 R CB -1.982 28.321 30.300 0.005 0.000 1.080 88 R HN 1.401 nan 8.270 nan 0.000 0.522 89 G N 0.000 108.809 108.800 0.016 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.109 45.100 0.016 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925