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 1oaj_1_A DATA FIRST_RESID 1 DATA SEQUENCE QDLTVKMTDL QTGKPVGTIE LSQNDYGVVF IPELADLTPG MHGFHIHQNG DATA SEQUENCE ScASSEKDGK VVLGGAAGGH YDPEHTNKHG FPWTDDNHKG DLPALFVSAN DATA SEQUENCE GLATNPVLAP RLTLKELKGH AIMIHAGGDN HSDMPKALGG GGARVAcGVI DATA SEQUENCE Q 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.984 176.000 -0.027 0.000 1.003 1 Q CA 0.000 55.791 55.803 -0.019 0.000 1.022 1 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 2 D N 0.248 120.632 120.400 -0.027 0.000 2.819 2 D HA 0.557 5.197 4.640 0.001 0.000 0.232 2 D C -1.114 175.168 176.300 -0.030 0.000 1.160 2 D CA -0.362 53.618 54.000 -0.034 0.000 0.858 2 D CB 2.000 42.785 40.800 -0.024 0.000 1.610 2 D HN 0.047 nan 8.370 nan 0.000 0.481 3 L N 0.587 121.787 121.223 -0.038 0.000 2.323 3 L HA 0.591 4.932 4.340 0.001 0.000 0.265 3 L C 0.273 177.135 176.870 -0.013 0.000 1.012 3 L CA -0.535 54.290 54.840 -0.024 0.000 0.820 3 L CB 2.029 44.072 42.059 -0.027 0.000 1.334 3 L HN 0.257 nan 8.230 nan 0.000 0.427 4 T N 0.938 115.490 114.554 -0.002 0.000 2.794 4 T HA 0.677 5.028 4.350 0.001 0.000 0.280 4 T C -0.610 174.100 174.700 0.017 0.000 0.987 4 T CA -0.463 61.643 62.100 0.009 0.000 0.993 4 T CB 1.366 70.238 68.868 0.008 0.000 0.939 4 T HN 0.223 nan 8.240 nan 0.000 0.449 5 V N 4.276 124.210 119.914 0.034 0.000 2.409 5 V HA 0.355 4.475 4.120 0.001 0.000 0.291 5 V C 0.044 176.161 176.094 0.038 0.000 1.020 5 V CA -1.076 61.249 62.300 0.042 0.000 0.848 5 V CB 1.448 33.315 31.823 0.073 0.000 0.990 5 V HN 0.758 nan 8.190 nan 0.000 0.430 6 K N 5.474 125.888 120.400 0.023 0.000 2.276 6 K HA 0.550 4.870 4.320 0.001 0.000 0.283 6 K C -0.593 176.017 176.600 0.016 0.000 1.044 6 K CA -0.364 55.932 56.287 0.015 0.000 0.944 6 K CB 0.798 33.301 32.500 0.005 0.000 1.012 6 K HN 0.440 nan 8.250 nan 0.000 0.472 7 M N 2.093 121.700 119.600 0.012 0.000 2.336 7 M HA 0.289 4.770 4.480 0.001 0.000 0.342 7 M C -0.299 175.992 176.300 -0.015 0.000 1.128 7 M CA -0.428 54.874 55.300 0.004 0.000 1.016 7 M CB 1.588 34.194 32.600 0.009 0.000 1.665 7 M HN 0.513 nan 8.290 nan 0.000 0.445 8 T N 0.700 115.240 114.554 -0.024 0.000 2.841 8 T HA 0.248 4.598 4.350 0.001 0.000 0.283 8 T C -0.553 174.121 174.700 -0.044 0.000 1.000 8 T CA -0.735 61.346 62.100 -0.031 0.000 0.977 8 T CB 1.953 70.805 68.868 -0.027 0.000 0.979 8 T HN 0.518 nan 8.240 nan 0.000 0.446 9 D N 2.260 122.633 120.400 -0.045 0.000 2.383 9 D HA 0.081 4.722 4.640 0.001 0.000 0.252 9 D C 0.934 177.206 176.300 -0.047 0.000 1.166 9 D CA -0.086 53.883 54.000 -0.052 0.000 0.879 9 D CB 0.875 41.646 40.800 -0.048 0.000 1.164 9 D HN 0.456 nan 8.370 nan 0.000 0.462 10 L N 3.105 124.296 121.223 -0.054 0.000 2.217 10 L HA -0.161 4.180 4.340 0.001 0.000 0.211 10 L C 2.299 179.146 176.870 -0.037 0.000 1.107 10 L CA 0.580 55.391 54.840 -0.049 0.000 0.783 10 L CB -0.199 41.822 42.059 -0.064 0.000 0.919 10 L HN 0.423 nan 8.230 nan 0.000 0.442 11 Q N 0.125 119.904 119.800 -0.035 0.000 2.062 11 Q HA -0.138 4.203 4.340 0.001 0.000 0.196 11 Q C 2.224 178.210 176.000 -0.023 0.000 0.967 11 Q CA 2.274 58.062 55.803 -0.026 0.000 0.832 11 Q CB -0.167 28.558 28.738 -0.023 0.000 0.899 11 Q HN 0.448 nan 8.270 nan 0.000 0.442 12 T N -4.149 110.390 114.554 -0.025 0.000 3.037 12 T HA 0.280 4.631 4.350 0.001 0.000 0.251 12 T C 1.356 176.043 174.700 -0.021 0.000 1.079 12 T CA 0.782 62.868 62.100 -0.022 0.000 1.067 12 T CB 0.085 68.939 68.868 -0.023 0.000 0.948 12 T HN 0.504 nan 8.240 nan 0.000 0.496 13 G N 1.662 110.447 108.800 -0.024 0.000 2.162 13 G HA2 -0.239 3.721 3.960 0.001 0.000 0.260 13 G HA3 -0.239 3.721 3.960 0.001 0.000 0.260 13 G C -0.064 174.823 174.900 -0.022 0.000 0.976 13 G CA 0.402 45.489 45.100 -0.023 0.000 0.655 13 G HN 0.715 nan 8.290 nan 0.000 0.533 14 K N 1.173 121.559 120.400 -0.024 0.000 2.098 14 K HA 0.510 4.830 4.320 0.001 0.000 0.258 14 K C -2.445 174.140 176.600 -0.025 0.000 0.973 14 K CA -2.049 54.225 56.287 -0.022 0.000 0.898 14 K CB 1.757 34.244 32.500 -0.022 0.000 1.057 14 K HN 0.014 nan 8.250 nan 0.000 0.447 15 P HA -0.064 nan 4.420 nan 0.000 0.266 15 P C 0.397 177.681 177.300 -0.028 0.000 1.195 15 P CA -0.021 63.066 63.100 -0.022 0.000 0.768 15 P CB 0.565 32.256 31.700 -0.016 0.000 0.838 16 V N -1.157 118.738 119.914 -0.031 0.000 3.432 16 V HA 0.599 4.719 4.120 0.001 0.000 0.298 16 V C 0.678 176.751 176.094 -0.036 0.000 1.464 16 V CA 0.521 62.796 62.300 -0.041 0.000 1.046 16 V CB -0.332 31.455 31.823 -0.060 0.000 0.887 16 V HN 0.881 nan 8.190 nan 0.000 0.441 17 G N 0.930 109.717 108.800 -0.022 0.000 2.297 17 G HA2 0.313 4.274 3.960 0.001 0.000 0.209 17 G HA3 0.313 4.274 3.960 0.001 0.000 0.209 17 G C -0.246 174.654 174.900 0.000 0.000 1.267 17 G CA 0.360 45.452 45.100 -0.013 0.000 1.127 17 G HN 1.472 nan 8.290 nan 0.000 0.498 18 T N -2.155 112.405 114.554 0.010 0.000 2.865 18 T HA 0.787 5.138 4.350 0.001 0.000 0.294 18 T C -0.700 174.031 174.700 0.051 0.000 1.119 18 T CA -0.641 61.476 62.100 0.028 0.000 1.007 18 T CB 2.083 70.965 68.868 0.024 0.000 1.225 18 T HN 1.153 nan 8.240 nan 0.000 0.515 19 I N 1.189 121.807 120.570 0.081 0.000 2.499 19 I HA 0.439 4.610 4.170 0.001 0.000 0.288 19 I C -0.418 175.759 176.117 0.099 0.000 1.048 19 I CA -0.866 60.511 61.300 0.128 0.000 1.062 19 I CB 2.153 40.296 38.000 0.238 0.000 1.238 19 I HN 0.889 nan 8.210 nan 0.000 0.426 20 E N 6.762 127.009 120.200 0.078 0.000 2.197 20 E HA 0.530 4.881 4.350 0.001 0.000 0.281 20 E C -1.670 174.922 176.600 -0.013 0.000 0.995 20 E CA -0.554 55.864 56.400 0.030 0.000 0.808 20 E CB 1.323 31.037 29.700 0.022 0.000 1.093 20 E HN 0.327 nan 8.360 nan 0.000 0.394 21 L N 3.683 124.858 121.223 -0.079 0.000 2.322 21 L HA 0.535 4.875 4.340 0.001 0.000 0.279 21 L C -0.445 176.336 176.870 -0.149 0.000 1.036 21 L CA -0.190 54.521 54.840 -0.215 0.000 0.807 21 L CB 1.487 43.390 42.059 -0.259 0.000 1.226 21 L HN 0.815 nan 8.230 nan 0.000 0.433 22 S N 1.757 117.358 115.700 -0.164 0.000 2.579 22 S HA 0.756 5.226 4.470 0.001 0.000 0.272 22 S C -1.014 173.537 174.600 -0.081 0.000 1.141 22 S CA -0.912 57.237 58.200 -0.085 0.000 0.843 22 S CB 2.040 65.218 63.200 -0.037 0.000 1.122 22 S HN 0.444 nan 8.310 nan 0.000 0.468 23 Q N 1.379 121.152 119.800 -0.045 0.000 2.322 23 Q HA 0.639 4.980 4.340 0.001 0.000 0.265 23 Q C -0.778 175.216 176.000 -0.010 0.000 0.985 23 Q CA -0.237 55.550 55.803 -0.028 0.000 0.849 23 Q CB 1.020 29.741 28.738 -0.028 0.000 1.274 23 Q HN 0.880 nan 8.270 nan 0.000 0.449 24 N N 1.075 119.779 118.700 0.007 0.000 3.091 24 N HA 0.387 5.128 4.740 0.001 0.000 0.329 24 N C -0.495 174.971 175.510 -0.073 0.000 1.430 24 N CA -0.665 52.382 53.050 -0.005 0.000 0.755 24 N CB 0.506 39.029 38.487 0.061 0.000 1.626 24 N HN 0.313 nan 8.380 nan 0.000 0.614 25 D N -1.506 118.765 120.400 -0.216 0.000 2.350 25 D HA -0.064 4.577 4.640 0.001 0.000 0.216 25 D C 0.196 176.194 176.300 -0.503 0.000 0.968 25 D CA 1.310 55.061 54.000 -0.416 0.000 0.894 25 D CB -0.204 40.193 40.800 -0.672 0.000 0.909 25 D HN 0.541 nan 8.370 nan 0.000 0.520 26 Y N -0.681 119.641 120.300 0.036 0.000 2.467 26 Y HA 0.420 4.970 4.550 0.001 0.000 0.250 26 Y C 1.536 177.476 175.900 0.066 0.000 1.155 26 Y CA -0.062 58.066 58.100 0.047 0.000 1.249 26 Y CB 0.995 39.483 38.460 0.046 0.000 1.146 26 Y HN -0.046 nan 8.280 nan 0.000 0.524 27 G N -0.301 108.586 108.800 0.145 0.000 2.270 27 G HA2 0.030 3.990 3.960 0.001 0.000 0.268 27 G HA3 0.030 3.990 3.960 0.001 0.000 0.268 27 G C -1.803 173.158 174.900 0.102 0.000 1.312 27 G CA -0.948 44.232 45.100 0.134 0.000 1.050 27 G HN -0.169 nan 8.290 nan 0.000 0.474 28 V N 0.374 120.353 119.914 0.109 0.000 2.427 28 V HA 0.602 4.723 4.120 0.001 0.000 0.286 28 V C 0.423 176.540 176.094 0.039 0.000 1.034 28 V CA -0.622 61.678 62.300 0.001 0.000 0.893 28 V CB 1.314 33.076 31.823 -0.101 0.000 0.982 28 V HN 0.775 nan 8.190 nan 0.000 0.452 29 V N 5.398 125.283 119.914 -0.049 0.000 2.427 29 V HA 0.481 4.602 4.120 0.001 0.000 0.286 29 V C -0.606 175.440 176.094 -0.080 0.000 1.034 29 V CA -0.443 61.898 62.300 0.069 0.000 0.893 29 V CB 1.384 33.262 31.823 0.091 0.000 0.982 29 V HN 0.651 nan 8.190 nan 0.000 0.452 30 F N 5.210 125.252 119.950 0.154 0.000 2.388 30 F HA 0.612 5.139 4.527 0.001 0.000 0.358 30 F C 0.037 175.936 175.800 0.165 0.000 1.122 30 F CA -0.794 57.318 58.000 0.187 0.000 1.056 30 F CB 1.095 40.286 39.000 0.319 0.000 1.155 30 F HN 0.233 nan 8.300 nan 0.000 0.461 31 I N 6.225 126.934 120.570 0.233 0.000 2.371 31 I HA 0.325 4.496 4.170 0.001 0.000 0.282 31 I C -2.379 173.817 176.117 0.132 0.000 1.031 31 I CA -1.997 59.398 61.300 0.158 0.000 1.180 31 I CB 0.934 38.993 38.000 0.097 0.000 1.336 31 I HN 0.277 nan 8.210 nan 0.000 0.467 32 P HA 0.285 nan 4.420 nan 0.000 0.281 32 P C -0.675 176.643 177.300 0.030 0.000 1.249 32 P CA -0.371 62.763 63.100 0.057 0.000 0.810 32 P CB 1.367 33.056 31.700 -0.019 0.000 1.008 33 E N 2.402 122.611 120.200 0.016 0.000 3.626 33 E HA 0.326 4.677 4.350 0.001 0.000 0.245 33 E C -0.422 176.170 176.600 -0.014 0.000 1.236 33 E CA -0.170 56.233 56.400 0.004 0.000 1.072 33 E CB 0.342 30.051 29.700 0.014 0.000 1.309 33 E HN 0.436 nan 8.360 nan 0.000 0.400 34 L N 0.016 121.217 121.223 -0.037 0.000 2.304 34 L HA 0.940 5.281 4.340 0.001 0.000 0.268 34 L C 0.201 177.031 176.870 -0.067 0.000 1.010 34 L CA -1.084 53.721 54.840 -0.058 0.000 0.813 34 L CB 1.577 43.581 42.059 -0.091 0.000 1.315 34 L HN 0.222 nan 8.230 nan 0.000 0.445 35 A N -0.674 122.103 122.820 -0.072 0.000 2.602 35 A HA 0.586 4.906 4.320 0.001 0.000 0.290 35 A C -1.167 176.371 177.584 -0.078 0.000 1.114 35 A CA -0.372 51.623 52.037 -0.070 0.000 0.683 35 A CB 1.384 20.356 19.000 -0.047 0.000 1.281 35 A HN 0.771 nan 8.150 nan 0.000 0.416 36 D N -0.993 119.365 120.400 -0.071 0.000 2.907 36 D HA -0.129 4.512 4.640 0.001 0.000 0.226 36 D C -0.407 175.842 176.300 -0.084 0.000 1.141 36 D CA 1.398 55.358 54.000 -0.065 0.000 0.779 36 D CB -1.420 39.348 40.800 -0.053 0.000 1.095 36 D HN 0.483 nan 8.370 nan 0.000 0.430 37 L N 0.091 121.246 121.223 -0.113 0.000 2.334 37 L HA 0.440 4.780 4.340 0.001 0.000 0.270 37 L C 1.269 178.086 176.870 -0.088 0.000 1.018 37 L CA -0.758 53.989 54.840 -0.155 0.000 0.811 37 L CB 1.572 43.465 42.059 -0.278 0.000 1.271 37 L HN -0.011 nan 8.230 nan 0.000 0.443 38 T N -0.731 113.816 114.554 -0.012 0.000 2.901 38 T HA 0.304 4.654 4.350 0.001 0.000 0.301 38 T C -2.488 172.280 174.700 0.113 0.000 1.012 38 T CA -1.482 60.663 62.100 0.073 0.000 1.135 38 T CB 0.703 69.650 68.868 0.133 0.000 0.936 38 T HN 0.195 nan 8.240 nan 0.000 0.539 39 P HA 0.493 nan 4.420 nan 0.000 0.269 39 P C 0.779 178.063 177.300 -0.026 0.000 1.215 39 P CA 0.751 63.817 63.100 -0.056 0.000 0.780 39 P CB 0.257 31.924 31.700 -0.055 0.000 0.898 40 G N 0.876 109.630 108.800 -0.077 0.000 2.373 40 G HA2 0.018 3.978 3.960 0.001 0.000 0.634 40 G HA3 0.018 3.978 3.960 0.001 0.000 0.634 40 G C -1.252 173.650 174.900 0.003 0.000 1.267 40 G CA -0.898 44.189 45.100 -0.020 0.000 1.008 40 G HN 0.390 nan 8.290 nan 0.000 0.497 41 M N 1.436 121.025 119.600 -0.018 0.000 2.264 41 M HA 0.449 4.929 4.480 0.001 0.000 0.352 41 M C -0.270 175.927 176.300 -0.171 0.000 1.173 41 M CA -0.243 55.077 55.300 0.034 0.000 1.075 41 M CB 1.204 33.867 32.600 0.106 0.000 1.621 41 M HN 0.639 nan 8.290 nan 0.000 0.457 42 H N 0.319 119.398 119.070 0.014 0.000 2.690 42 H HA 0.390 4.946 4.556 0.001 0.000 0.368 42 H C 0.208 175.547 175.328 0.018 0.000 1.150 42 H CA -0.700 55.353 56.048 0.008 0.000 1.174 42 H CB 1.811 31.556 29.762 -0.028 0.000 1.684 42 H HN 0.877 nan 8.280 nan 0.000 0.538 43 G N 1.053 109.937 108.800 0.139 0.000 2.432 43 G HA2 0.191 4.152 3.960 0.001 0.000 0.239 43 G HA3 0.191 4.152 3.960 0.001 0.000 0.239 43 G C -1.067 173.797 174.900 -0.060 0.000 1.291 43 G CA 0.168 45.265 45.100 -0.005 0.000 0.863 43 G HN 0.345 nan 8.290 nan 0.000 0.560 44 F N 2.663 122.254 119.950 -0.598 0.000 2.745 44 F HA 0.465 4.993 4.527 0.001 0.000 0.343 44 F C -0.615 174.854 175.800 -0.552 0.000 1.196 44 F CA -1.220 56.511 58.000 -0.449 0.000 1.021 44 F CB 0.902 39.780 39.000 -0.204 0.000 1.297 44 F HN 0.672 nan 8.300 nan 0.000 0.486 45 H N 4.460 123.443 119.070 -0.144 0.000 2.985 45 H HA 0.631 5.188 4.556 0.001 0.000 0.360 45 H C -0.991 174.205 175.328 -0.220 0.000 1.221 45 H CA -1.277 54.578 56.048 -0.321 0.000 1.121 45 H CB 1.544 30.983 29.762 -0.537 0.000 1.854 45 H HN 0.151 nan 8.280 nan 0.000 0.551 46 I N 2.189 122.700 120.570 -0.097 0.000 2.441 46 I HA 0.126 4.296 4.170 0.001 0.000 0.287 46 I C 0.555 176.699 176.117 0.044 0.000 1.049 46 I CA 0.084 61.376 61.300 -0.013 0.000 1.381 46 I CB -0.133 37.843 38.000 -0.039 0.000 1.409 46 I HN 0.596 nan 8.210 nan 0.000 0.523 47 H N 3.386 122.465 119.070 0.015 0.000 2.595 47 H HA 0.146 4.702 4.556 0.001 0.000 0.346 47 H C 0.443 175.829 175.328 0.096 0.000 1.181 47 H CA -0.492 55.601 56.048 0.076 0.000 1.242 47 H CB 2.222 32.043 29.762 0.098 0.000 1.652 47 H HN 0.441 nan 8.280 nan 0.000 0.548 48 Q N 1.451 121.379 119.800 0.213 0.000 2.020 48 Q HA -0.094 4.247 4.340 0.001 0.000 0.202 48 Q C -0.215 175.979 176.000 0.322 0.000 0.982 48 Q CA 1.409 57.363 55.803 0.251 0.000 0.838 48 Q CB 0.013 28.855 28.738 0.173 0.000 0.899 48 Q HN 0.504 nan 8.270 nan 0.000 0.423 49 N N -0.023 118.798 118.700 0.202 0.000 2.524 49 N HA 0.277 5.018 4.740 0.001 0.000 0.283 49 N C -0.299 175.262 175.510 0.084 0.000 1.142 49 N CA 0.577 53.702 53.050 0.125 0.000 0.984 49 N CB 1.022 39.560 38.487 0.085 0.000 1.155 49 N HN 0.346 nan 8.380 nan 0.000 0.467 50 G N -0.291 108.521 108.800 0.021 0.000 3.316 50 G HA2 0.258 4.219 3.960 0.001 0.000 0.255 50 G HA3 0.258 4.219 3.960 0.001 0.000 0.255 50 G C -0.020 174.878 174.900 -0.002 0.000 0.880 50 G CA -0.004 45.089 45.100 -0.011 0.000 1.956 50 G HN 0.430 nan 8.290 nan 0.000 0.634 51 S N -0.863 114.843 115.700 0.010 0.000 2.547 51 S HA 0.334 4.805 4.470 0.001 0.000 0.270 51 S C -0.034 174.562 174.600 -0.007 0.000 1.150 51 S CA -0.528 57.672 58.200 0.000 0.000 0.850 51 S CB 1.021 64.222 63.200 0.003 0.000 1.118 51 S HN 0.160 nan 8.310 nan 0.000 0.461 52 c N 2.866 121.455 118.600 -0.017 0.000 3.336 52 c HA 0.688 5.259 4.570 0.001 0.000 0.291 52 c C 1.451 175.522 174.090 -0.032 0.000 1.363 52 c CA 0.249 56.559 56.329 -0.033 0.000 1.737 52 c CB -1.267 41.222 42.510 -0.034 0.000 2.274 52 c HN 0.909 nan 8.230 nan 0.000 0.663 53 A N 1.282 124.090 122.820 -0.020 0.000 2.387 53 A HA 0.509 4.829 4.320 0.001 0.000 0.251 53 A C 0.629 178.202 177.584 -0.019 0.000 1.113 53 A CA 0.418 52.444 52.037 -0.017 0.000 0.794 53 A CB 0.101 19.095 19.000 -0.010 0.000 1.069 53 A HN 0.461 nan 8.150 nan 0.000 0.506 54 S N -0.713 114.978 115.700 -0.015 0.000 2.669 54 S HA 0.593 5.064 4.470 0.001 0.000 0.270 54 S C 0.484 175.080 174.600 -0.006 0.000 1.225 54 S CA -0.056 58.136 58.200 -0.013 0.000 0.991 54 S CB 1.107 64.299 63.200 -0.013 0.000 0.987 54 S HN 1.250 nan 8.310 nan 0.000 0.552 55 S N -0.025 115.673 115.700 -0.003 0.000 2.740 55 S HA 0.710 5.181 4.470 0.001 0.000 0.300 55 S C -1.304 173.298 174.600 0.002 0.000 1.147 55 S CA -0.767 57.435 58.200 0.002 0.000 0.871 55 S CB 1.850 65.055 63.200 0.008 0.000 1.173 55 S HN 0.710 nan 8.310 nan 0.000 0.510 56 E N 0.258 120.460 120.200 0.004 0.000 2.317 56 E HA 0.570 4.920 4.350 0.001 0.000 0.270 56 E C -1.915 174.688 176.600 0.004 0.000 0.885 56 E CA -0.621 55.781 56.400 0.003 0.000 0.760 56 E CB 2.124 31.825 29.700 0.002 0.000 1.227 56 E HN 0.603 nan 8.360 nan 0.000 0.434 57 K N 2.851 123.252 120.400 0.003 0.000 2.687 57 K HA 0.264 4.585 4.320 0.001 0.000 0.249 57 K C -1.473 175.128 176.600 0.001 0.000 0.994 57 K CA -0.209 56.079 56.287 0.003 0.000 0.913 57 K CB 0.494 32.996 32.500 0.004 0.000 1.202 57 K HN 0.501 nan 8.250 nan 0.000 0.460 58 D N 3.716 124.117 120.400 0.001 0.000 2.772 58 D HA -0.187 4.454 4.640 0.001 0.000 0.233 58 D C 0.690 176.990 176.300 0.000 0.000 1.143 58 D CA 2.104 56.104 54.000 0.000 0.000 0.700 58 D CB -1.248 39.551 40.800 -0.001 0.000 1.076 58 D HN 1.077 nan 8.370 nan 0.000 0.430 59 G N -0.988 107.812 108.800 0.000 0.000 2.179 59 G HA2 -0.359 3.602 3.960 0.001 0.000 0.260 59 G HA3 -0.359 3.602 3.960 0.001 0.000 0.260 59 G C 0.258 175.158 174.900 -0.000 0.000 0.977 59 G CA 0.761 45.861 45.100 0.000 0.000 0.641 59 G HN 0.524 nan 8.290 nan 0.000 0.533 60 K N -0.013 120.387 120.400 0.000 0.000 2.208 60 K HA 0.670 4.990 4.320 0.001 0.000 0.247 60 K C 0.025 176.625 176.600 0.000 0.000 0.953 60 K CA -0.982 55.305 56.287 0.000 0.000 0.837 60 K CB 2.826 35.326 32.500 0.001 0.000 1.131 60 K HN 0.006 nan 8.250 nan 0.000 0.431 61 V N 2.351 122.264 119.914 -0.001 0.000 2.530 61 V HA 0.100 4.221 4.120 0.001 0.000 0.282 61 V C -0.214 175.879 176.094 -0.002 0.000 1.048 61 V CA -0.564 61.735 62.300 -0.002 0.000 0.997 61 V CB 1.282 33.102 31.823 -0.004 0.000 0.987 61 V HN 0.435 nan 8.190 nan 0.000 0.477 62 V N 6.413 126.326 119.914 -0.002 0.000 2.293 62 V HA 0.277 4.398 4.120 0.001 0.000 0.275 62 V C -0.127 175.960 176.094 -0.012 0.000 1.021 62 V CA -0.773 61.525 62.300 -0.002 0.000 0.815 62 V CB 1.183 33.010 31.823 0.005 0.000 1.025 62 V HN 0.547 nan 8.190 nan 0.000 0.448 63 L N 4.486 125.697 121.223 -0.019 0.000 2.559 63 L HA 0.332 4.673 4.340 0.001 0.000 0.274 63 L C 1.500 178.339 176.870 -0.052 0.000 1.205 63 L CA 1.550 56.371 54.840 -0.032 0.000 0.907 63 L CB -0.403 41.635 42.059 -0.035 0.000 1.153 63 L HN 0.988 nan 8.230 nan 0.000 0.490 64 G N 2.845 111.612 108.800 -0.055 0.000 2.168 64 G HA2 -0.290 3.670 3.960 0.001 0.000 0.257 64 G HA3 -0.290 3.670 3.960 0.001 0.000 0.257 64 G C 1.031 175.892 174.900 -0.066 0.000 0.997 64 G CA 0.590 45.643 45.100 -0.078 0.000 0.708 64 G HN 1.040 nan 8.290 nan 0.000 0.520 65 G N 0.064 108.845 108.800 -0.031 0.000 2.471 65 G HA2 0.268 4.229 3.960 0.001 0.000 0.219 65 G HA3 0.268 4.229 3.960 0.001 0.000 0.219 65 G C 1.764 176.671 174.900 0.011 0.000 1.125 65 G CA 1.809 46.907 45.100 -0.004 0.000 0.775 65 G HN 1.541 nan 8.290 nan 0.000 0.548 66 A N 0.724 123.546 122.820 0.003 0.000 2.168 66 A HA 0.462 4.783 4.320 0.001 0.000 0.215 66 A C 2.495 180.098 177.584 0.031 0.000 1.152 66 A CA 1.481 53.526 52.037 0.015 0.000 0.716 66 A CB -0.274 18.729 19.000 0.006 0.000 0.794 66 A HN 0.593 nan 8.150 nan 0.000 0.465 67 A N -1.132 121.704 122.820 0.027 0.000 2.206 67 A HA 0.436 4.757 4.320 0.001 0.000 0.211 67 A C 1.603 179.277 177.584 0.150 0.000 1.158 67 A CA 1.322 53.397 52.037 0.062 0.000 0.761 67 A CB -1.061 17.937 19.000 -0.003 0.000 0.801 67 A HN 2.010 nan 8.150 nan 0.000 0.473 68 G N -1.958 106.923 108.800 0.135 0.000 2.642 68 G HA2 0.213 4.174 3.960 0.001 0.000 0.231 68 G HA3 0.213 4.174 3.960 0.001 0.000 0.231 68 G C 0.503 175.551 174.900 0.246 0.000 1.338 68 G CA -0.271 44.917 45.100 0.146 0.000 0.883 68 G HN 1.373 nan 8.290 nan 0.000 0.570 69 G N -2.076 106.789 108.800 0.107 0.000 2.531 69 G HA2 0.616 4.576 3.960 0.001 0.000 0.281 69 G HA3 0.616 4.576 3.960 0.001 0.000 0.281 69 G C 0.033 174.822 174.900 -0.184 0.000 1.382 69 G CA -0.114 44.974 45.100 -0.020 0.000 1.045 69 G HN 0.902 nan 8.290 nan 0.000 0.533 70 H N -1.113 117.563 119.070 -0.656 0.000 2.790 70 H HA 0.016 4.572 4.556 0.001 0.000 0.358 70 H C -0.444 174.632 175.328 -0.420 0.000 1.103 70 H CA -0.474 55.121 56.048 -0.755 0.000 1.426 70 H CB 0.782 29.939 29.762 -1.008 0.000 1.424 70 H HN 0.375 nan 8.280 nan 0.000 0.599 71 Y N 2.586 122.734 120.300 -0.253 0.000 2.721 71 Y HA -0.074 4.476 4.550 0.001 0.000 0.329 71 Y C -0.076 175.742 175.900 -0.136 0.000 1.211 71 Y CA -0.079 57.891 58.100 -0.216 0.000 1.512 71 Y CB 0.175 38.462 38.460 -0.289 0.000 1.249 71 Y HN 0.634 nan 8.280 nan 0.000 0.549 72 D N 7.972 128.106 120.400 -0.444 0.000 3.285 72 D HA 0.225 4.866 4.640 0.001 0.000 0.273 72 D C -2.238 173.876 176.300 -0.310 0.000 1.295 72 D CA -1.135 52.682 54.000 -0.306 0.000 0.762 72 D CB 0.538 41.284 40.800 -0.091 0.000 1.379 72 D HN 0.343 nan 8.370 nan 0.000 0.612 73 P HA -0.063 nan 4.420 nan 0.000 0.228 73 P C 0.510 177.751 177.300 -0.100 0.000 1.151 73 P CA 0.774 63.707 63.100 -0.278 0.000 0.770 73 P CB 0.424 31.914 31.700 -0.350 0.000 0.786 74 E N -2.059 118.087 120.200 -0.090 0.000 2.465 74 E HA 0.018 4.369 4.350 0.001 0.000 0.195 74 E C -0.345 176.305 176.600 0.084 0.000 1.028 74 E CA -0.303 56.093 56.400 -0.007 0.000 0.899 74 E CB -0.560 29.124 29.700 -0.027 0.000 1.032 74 E HN 0.287 nan 8.360 nan 0.000 0.468 75 H N 0.104 119.142 119.070 -0.053 0.000 2.713 75 H HA -0.201 4.356 4.556 0.001 0.000 0.311 75 H C 1.394 176.710 175.328 -0.020 0.000 1.175 75 H CA 0.836 56.869 56.048 -0.026 0.000 1.143 75 H CB -1.176 28.574 29.762 -0.020 0.000 1.434 75 H HN 0.338 nan 8.280 nan 0.000 0.418 76 T N -3.493 111.082 114.554 0.036 0.000 2.896 76 T HA -0.099 4.252 4.350 0.001 0.000 0.263 76 T C 1.302 175.987 174.700 -0.025 0.000 1.050 76 T CA 0.711 62.810 62.100 -0.001 0.000 1.140 76 T CB 0.112 68.941 68.868 -0.065 0.000 0.877 76 T HN 0.596 nan 8.240 nan 0.000 0.457 77 N N 1.261 119.947 118.700 -0.023 0.000 2.747 77 N HA -0.118 4.622 4.740 0.001 0.000 0.249 77 N C -0.992 174.476 175.510 -0.070 0.000 1.107 77 N CA 0.933 53.976 53.050 -0.010 0.000 0.707 77 N CB -1.317 37.151 38.487 -0.031 0.000 1.054 77 N HN 0.709 nan 8.380 nan 0.000 0.555 78 K N -0.603 119.631 120.400 -0.277 0.000 2.502 78 K HA 0.399 4.719 4.320 0.001 0.000 0.257 78 K C -0.912 175.187 176.600 -0.836 0.000 0.938 78 K CA -0.765 55.300 56.287 -0.371 0.000 0.819 78 K CB 2.033 34.397 32.500 -0.228 0.000 1.333 78 K HN 0.192 nan 8.250 nan 0.000 0.434 79 H N 0.052 118.768 119.070 -0.591 0.000 2.467 79 H HA 0.634 5.191 4.556 0.001 0.000 0.326 79 H C -0.275 174.859 175.328 -0.324 0.000 1.094 79 H CA 0.196 55.949 56.048 -0.492 0.000 1.253 79 H CB 1.291 30.919 29.762 -0.224 0.000 1.439 79 H HN 0.746 nan 8.280 nan 0.000 0.479 80 G N 3.150 111.466 108.800 -0.806 0.000 2.896 80 G HA2 0.272 4.233 3.960 0.001 0.000 0.247 80 G HA3 0.272 4.233 3.960 0.001 0.000 0.247 80 G C -1.338 173.159 174.900 -0.673 0.000 1.187 80 G CA -0.781 43.953 45.100 -0.610 0.000 0.837 80 G HN 0.443 nan 8.290 nan 0.000 0.559 81 F N 0.370 120.024 119.950 -0.493 0.000 2.380 81 F HA 0.459 4.987 4.527 0.001 0.000 0.319 81 F C -1.304 173.982 175.800 -0.856 0.000 1.113 81 F CA -1.863 55.587 58.000 -0.918 0.000 1.056 81 F CB 1.766 39.912 39.000 -1.423 0.000 1.289 81 F HN 0.124 nan 8.300 nan 0.000 0.515 82 P HA -0.062 nan 4.420 nan 0.000 0.233 82 P C -0.013 177.205 177.300 -0.137 0.000 1.167 82 P CA 1.006 63.897 63.100 -0.348 0.000 0.770 82 P CB -0.158 31.446 31.700 -0.160 0.000 0.837 83 W N -0.844 120.485 121.300 0.048 0.000 2.846 83 W HA 0.385 5.046 4.660 0.001 0.000 0.391 83 W C -0.484 176.037 176.519 0.003 0.000 1.011 83 W CA -0.439 56.912 57.345 0.010 0.000 1.832 83 W CB -1.325 28.112 29.460 -0.038 0.000 1.151 83 W HN -0.260 nan 8.180 nan 0.000 0.582 84 T N -2.275 112.265 114.554 -0.024 0.000 2.855 84 T HA 0.290 4.641 4.350 0.001 0.000 0.281 84 T C 0.238 174.937 174.700 -0.001 0.000 1.007 84 T CA -0.467 61.653 62.100 0.033 0.000 1.009 84 T CB 2.516 71.413 68.868 0.048 0.000 0.983 84 T HN -0.115 nan 8.240 nan 0.000 0.455 85 D N 0.675 121.084 120.400 0.015 0.000 2.271 85 D HA 0.026 4.667 4.640 0.001 0.000 0.206 85 D C 0.450 176.733 176.300 -0.028 0.000 0.967 85 D CA 0.596 54.595 54.000 -0.002 0.000 0.867 85 D CB 0.107 40.916 40.800 0.014 0.000 0.960 85 D HN 0.658 nan 8.370 nan 0.000 0.509 86 D N 1.203 121.584 120.400 -0.032 0.000 3.057 86 D HA 0.070 4.711 4.640 0.001 0.000 0.246 86 D C -0.475 175.764 176.300 -0.102 0.000 1.238 86 D CA -0.239 53.731 54.000 -0.050 0.000 0.949 86 D CB -0.550 40.231 40.800 -0.031 0.000 1.086 86 D HN 0.189 nan 8.370 nan 0.000 0.487 87 N N -1.455 117.163 118.700 -0.137 0.000 3.020 87 N HA 0.068 4.809 4.740 0.001 0.000 0.248 87 N C -0.813 174.579 175.510 -0.197 0.000 1.480 87 N CA -0.717 52.177 53.050 -0.260 0.000 0.874 87 N CB 0.397 38.688 38.487 -0.326 0.000 1.433 87 N HN 0.044 nan 8.380 nan 0.000 0.530 88 H N 0.609 119.609 119.070 -0.117 0.000 3.192 88 H HA -0.017 4.540 4.556 0.001 0.000 0.295 88 H C 1.001 176.250 175.328 -0.131 0.000 0.943 88 H CA 0.255 56.230 56.048 -0.120 0.000 1.416 88 H CB 1.094 30.836 29.762 -0.033 0.000 1.434 88 H HN 0.526 nan 8.280 nan 0.000 0.565 89 K N 3.066 123.430 120.400 -0.060 0.000 2.280 89 K HA -0.109 4.212 4.320 0.001 0.000 0.202 89 K C 2.218 178.850 176.600 0.053 0.000 1.047 89 K CA 0.900 57.157 56.287 -0.051 0.000 0.942 89 K CB -0.023 32.386 32.500 -0.151 0.000 0.739 89 K HN 0.863 nan 8.250 nan 0.000 0.457 90 G N 0.644 109.487 108.800 0.073 0.000 2.534 90 G HA2 -0.133 3.828 3.960 0.001 0.000 0.217 90 G HA3 -0.133 3.828 3.960 0.001 0.000 0.217 90 G C -0.060 174.835 174.900 -0.009 0.000 1.128 90 G CA 0.057 45.215 45.100 0.098 0.000 0.784 90 G HN 0.226 nan 8.290 nan 0.000 0.542 91 D N 1.072 121.474 120.400 0.004 0.000 2.349 91 D HA 0.244 4.885 4.640 0.001 0.000 0.266 91 D C 0.544 176.843 176.300 -0.002 0.000 1.293 91 D CA 0.418 54.423 54.000 0.008 0.000 0.926 91 D CB 0.999 41.727 40.800 -0.120 0.000 1.090 91 D HN 0.138 nan 8.370 nan 0.000 0.502 92 L N 3.517 124.747 121.223 0.012 0.000 2.365 92 L HA 0.467 4.808 4.340 0.001 0.000 0.267 92 L C -2.083 174.884 176.870 0.161 0.000 1.033 92 L CA -2.246 52.563 54.840 -0.050 0.000 0.802 92 L CB 0.594 42.393 42.059 -0.432 0.000 1.267 92 L HN 0.051 nan 8.230 nan 0.000 0.457 93 P HA 0.036 nan 4.420 nan 0.000 0.268 93 P C -0.814 176.699 177.300 0.355 0.000 1.208 93 P CA -0.203 63.082 63.100 0.308 0.000 0.777 93 P CB 0.451 32.328 31.700 0.296 0.000 0.875 94 A N 2.402 125.423 122.820 0.335 0.000 2.407 94 A HA 0.292 4.613 4.320 0.001 0.000 0.248 94 A C -0.317 177.365 177.584 0.164 0.000 1.082 94 A CA -0.133 52.043 52.037 0.232 0.000 0.785 94 A CB -0.400 18.711 19.000 0.185 0.000 1.020 94 A HN 0.557 nan 8.150 nan 0.000 0.489 95 L N 2.154 123.394 121.223 0.030 0.000 2.276 95 L HA 0.520 4.861 4.340 0.001 0.000 0.286 95 L C -0.521 176.392 176.870 0.072 0.000 1.061 95 L CA -0.179 54.583 54.840 -0.131 0.000 0.807 95 L CB 0.545 42.263 42.059 -0.567 0.000 1.177 95 L HN 0.590 nan 8.230 nan 0.000 0.429 96 F N 5.968 125.901 119.950 -0.029 0.000 2.404 96 F HA 0.602 5.129 4.527 0.001 0.000 0.345 96 F C -0.722 175.085 175.800 0.012 0.000 1.110 96 F CA -0.477 57.536 58.000 0.022 0.000 1.130 96 F CB 1.025 40.040 39.000 0.025 0.000 1.129 96 F HN 0.167 nan 8.300 nan 0.000 0.500 97 V N 5.920 125.308 119.914 -0.876 0.000 2.409 97 V HA 0.332 4.453 4.120 0.001 0.000 0.291 97 V C -0.143 175.304 176.094 -1.078 0.000 1.020 97 V CA -0.774 61.082 62.300 -0.739 0.000 0.848 97 V CB 1.401 33.055 31.823 -0.282 0.000 0.990 97 V HN 0.943 nan 8.190 nan 0.000 0.430 98 S N 3.200 118.438 115.700 -0.770 0.000 2.596 98 S HA 0.314 4.785 4.470 0.001 0.000 0.260 98 S C 1.613 176.103 174.600 -0.183 0.000 1.336 98 S CA 0.102 58.069 58.200 -0.387 0.000 0.993 98 S CB 1.066 64.212 63.200 -0.090 0.000 0.923 98 S HN 1.029 nan 8.310 nan 0.000 0.567 99 A N 1.298 124.092 122.820 -0.043 0.000 2.076 99 A HA -0.167 4.154 4.320 0.001 0.000 0.220 99 A C 1.621 179.186 177.584 -0.032 0.000 1.160 99 A CA 1.660 53.686 52.037 -0.019 0.000 0.653 99 A CB -1.122 17.890 19.000 0.021 0.000 0.801 99 A HN 0.956 nan 8.150 nan 0.000 0.455 100 N N -1.937 116.741 118.700 -0.037 0.000 2.314 100 N HA 0.317 5.057 4.740 0.001 0.000 0.200 100 N C 0.892 176.370 175.510 -0.053 0.000 1.135 100 N CA 0.591 53.622 53.050 -0.033 0.000 0.835 100 N CB 0.037 38.514 38.487 -0.017 0.000 0.989 100 N HN 0.460 nan 8.380 nan 0.000 0.478 101 G N 0.505 109.255 108.800 -0.083 0.000 2.143 101 G HA2 -0.241 3.720 3.960 0.001 0.000 0.248 101 G HA3 -0.241 3.720 3.960 0.001 0.000 0.248 101 G C -0.189 174.641 174.900 -0.117 0.000 0.991 101 G CA 0.025 45.066 45.100 -0.098 0.000 0.689 101 G HN 0.282 nan 8.290 nan 0.000 0.522 102 L N 0.059 121.209 121.223 -0.121 0.000 2.343 102 L HA 0.748 5.089 4.340 0.001 0.000 0.275 102 L C 0.540 177.322 176.870 -0.147 0.000 1.056 102 L CA -0.245 54.532 54.840 -0.105 0.000 0.804 102 L CB 1.842 43.866 42.059 -0.058 0.000 1.203 102 L HN 0.350 nan 8.230 nan 0.000 0.440 103 A N 0.715 123.462 122.820 -0.122 0.000 2.310 103 A HA 0.566 4.887 4.320 0.001 0.000 0.304 103 A C 0.279 177.835 177.584 -0.046 0.000 1.231 103 A CA -0.229 51.735 52.037 -0.122 0.000 0.799 103 A CB 0.840 19.730 19.000 -0.183 0.000 1.162 103 A HN 0.826 nan 8.150 nan 0.000 0.486 104 T N -1.420 113.143 114.554 0.014 0.000 3.087 104 T HA 0.152 4.503 4.350 0.001 0.000 0.283 104 T C 0.314 175.060 174.700 0.078 0.000 0.956 104 T CA -0.036 62.089 62.100 0.042 0.000 0.894 104 T CB -0.436 68.460 68.868 0.046 0.000 1.160 104 T HN 0.576 nan 8.240 nan 0.000 0.532 105 N N 3.868 122.637 118.700 0.116 0.000 2.405 105 N HA 0.181 4.922 4.740 0.001 0.000 0.260 105 N C -2.541 173.037 175.510 0.114 0.000 1.152 105 N CA -1.129 51.997 53.050 0.128 0.000 0.948 105 N CB 1.112 39.709 38.487 0.185 0.000 1.111 105 N HN 0.235 nan 8.380 nan 0.000 0.485 106 P HA 0.091 nan 4.420 nan 0.000 0.274 106 P C -0.600 176.812 177.300 0.187 0.000 1.231 106 P CA -0.292 62.902 63.100 0.157 0.000 0.790 106 P CB 1.280 33.060 31.700 0.134 0.000 0.951 107 V N -0.285 119.792 119.914 0.271 0.000 3.078 107 V HA 0.685 4.805 4.120 0.001 0.000 0.311 107 V C -0.943 175.365 176.094 0.356 0.000 1.138 107 V CA -1.225 61.246 62.300 0.286 0.000 1.007 107 V CB 1.847 33.847 31.823 0.296 0.000 1.045 107 V HN 0.426 nan 8.190 nan 0.000 0.432 108 L N 2.595 123.999 121.223 0.302 0.000 2.334 108 L HA 0.980 5.320 4.340 0.001 0.000 0.276 108 L C 0.086 177.149 176.870 0.321 0.000 1.014 108 L CA -0.276 54.750 54.840 0.310 0.000 0.815 108 L CB 1.683 43.878 42.059 0.226 0.000 1.268 108 L HN 1.211 nan 8.230 nan 0.000 0.428 109 A N 6.060 129.089 122.820 0.348 0.000 2.431 109 A HA 0.624 4.944 4.320 0.001 0.000 0.318 109 A C -2.116 175.615 177.584 0.245 0.000 1.330 109 A CA -1.124 51.089 52.037 0.293 0.000 0.804 109 A CB 0.343 19.551 19.000 0.346 0.000 1.135 109 A HN 0.675 nan 8.150 nan 0.000 0.483 110 P HA -0.103 nan 4.420 nan 0.000 0.226 110 P C 0.912 178.309 177.300 0.162 0.000 1.153 110 P CA 0.839 64.061 63.100 0.202 0.000 0.777 110 P CB 0.296 32.127 31.700 0.218 0.000 0.794 111 R N -1.079 119.512 120.500 0.150 0.000 2.280 111 R HA 0.258 4.598 4.340 0.001 0.000 0.195 111 R C 0.936 177.309 176.300 0.120 0.000 0.935 111 R CA -0.028 56.142 56.100 0.116 0.000 1.033 111 R CB -0.002 30.352 30.300 0.090 0.000 0.964 111 R HN 0.257 nan 8.270 nan 0.000 0.489 112 L N 0.665 121.977 121.223 0.148 0.000 2.344 112 L HA 0.313 4.653 4.340 0.001 0.000 0.272 112 L C 0.484 177.425 176.870 0.117 0.000 1.035 112 L CA -0.648 54.287 54.840 0.159 0.000 0.807 112 L CB 1.796 43.980 42.059 0.208 0.000 1.237 112 L HN 0.008 nan 8.230 nan 0.000 0.442 113 T N -1.788 112.827 114.554 0.103 0.000 2.912 113 T HA 0.366 4.716 4.350 0.001 0.000 0.288 113 T C 0.961 175.686 174.700 0.041 0.000 1.030 113 T CA -0.844 61.293 62.100 0.061 0.000 1.020 113 T CB 1.523 70.425 68.868 0.056 0.000 1.056 113 T HN 0.484 nan 8.240 nan 0.000 0.480 114 L N 0.852 122.077 121.223 0.004 0.000 2.046 114 L HA -0.085 4.255 4.340 0.001 0.000 0.208 114 L C 2.753 179.622 176.870 -0.002 0.000 1.077 114 L CA 1.585 56.411 54.840 -0.024 0.000 0.747 114 L CB -0.378 41.656 42.059 -0.041 0.000 0.896 114 L HN 0.832 nan 8.230 nan 0.000 0.432 115 K N -0.082 120.325 120.400 0.012 0.000 2.103 115 K HA -0.238 4.083 4.320 0.001 0.000 0.207 115 K C 1.750 178.371 176.600 0.036 0.000 1.048 115 K CA 1.863 58.161 56.287 0.018 0.000 0.930 115 K CB -0.136 32.378 32.500 0.023 0.000 0.716 115 K HN 0.530 nan 8.250 nan 0.000 0.444 116 E N 1.019 121.257 120.200 0.064 0.000 2.427 116 E HA -0.108 4.243 4.350 0.001 0.000 0.196 116 E C 1.645 178.298 176.600 0.089 0.000 1.028 116 E CA 0.445 56.908 56.400 0.104 0.000 0.864 116 E CB -0.096 29.706 29.700 0.170 0.000 0.813 116 E HN 0.272 nan 8.360 nan 0.000 0.514 117 L N 0.961 122.216 121.223 0.052 0.000 2.341 117 L HA 0.066 4.406 4.340 0.001 0.000 0.214 117 L C 1.559 178.455 176.870 0.044 0.000 1.115 117 L CA 0.153 55.034 54.840 0.068 0.000 0.820 117 L CB -0.229 41.847 42.059 0.029 0.000 0.944 117 L HN 0.047 nan 8.230 nan 0.000 0.452 118 K N 0.919 121.305 120.400 -0.024 0.000 2.491 118 K HA 0.038 4.359 4.320 0.001 0.000 0.279 118 K C 1.042 177.508 176.600 -0.224 0.000 1.026 118 K CA 0.991 57.227 56.287 -0.085 0.000 1.070 118 K CB 0.239 32.701 32.500 -0.063 0.000 0.887 118 K HN 0.268 nan 8.250 nan 0.000 0.481 119 G N 2.925 111.603 108.800 -0.204 0.000 2.195 119 G HA2 -0.201 3.760 3.960 0.001 0.000 0.246 119 G HA3 -0.201 3.760 3.960 0.001 0.000 0.246 119 G C 0.063 174.742 174.900 -0.369 0.000 0.984 119 G CA 0.039 44.967 45.100 -0.288 0.000 0.633 119 G HN 0.761 nan 8.290 nan 0.000 0.525 120 H N 0.282 119.302 119.070 -0.082 0.000 2.530 120 H HA 0.797 5.353 4.556 0.001 0.000 0.342 120 H C 0.522 175.829 175.328 -0.035 0.000 1.312 120 H CA 0.275 56.272 56.048 -0.086 0.000 1.376 120 H CB 1.541 31.174 29.762 -0.215 0.000 1.692 120 H HN 0.637 nan 8.280 nan 0.000 0.622 121 A N 0.906 123.815 122.820 0.148 0.000 2.374 121 A HA 0.538 4.859 4.320 0.001 0.000 0.317 121 A C -0.331 177.304 177.584 0.086 0.000 1.094 121 A CA -0.693 51.396 52.037 0.087 0.000 0.765 121 A CB 0.792 19.826 19.000 0.057 0.000 1.268 121 A HN 0.538 nan 8.150 nan 0.000 0.438 122 I N 1.745 122.349 120.570 0.057 0.000 2.331 122 I HA 0.373 4.544 4.170 0.001 0.000 0.292 122 I C -0.259 175.866 176.117 0.014 0.000 0.998 122 I CA -0.203 61.117 61.300 0.032 0.000 1.267 122 I CB 1.522 39.574 38.000 0.086 0.000 1.386 122 I HN 0.669 nan 8.210 nan 0.000 0.476 123 M N 7.478 127.079 119.600 0.002 0.000 2.393 123 M HA 0.570 5.051 4.480 0.001 0.000 0.316 123 M C -1.296 175.013 176.300 0.015 0.000 1.087 123 M CA -0.191 55.056 55.300 -0.089 0.000 0.937 123 M CB 1.831 34.253 32.600 -0.296 0.000 1.668 123 M HN 0.353 nan 8.290 nan 0.000 0.438 124 I N 4.473 125.003 120.570 -0.066 0.000 2.418 124 I HA 0.372 4.543 4.170 0.001 0.000 0.287 124 I C -0.019 176.029 176.117 -0.115 0.000 1.008 124 I CA -0.484 60.813 61.300 -0.004 0.000 1.104 124 I CB 1.374 39.332 38.000 -0.071 0.000 1.264 124 I HN 0.629 nan 8.210 nan 0.000 0.438 125 H N 3.221 122.320 119.070 0.049 0.000 2.523 125 H HA 0.466 5.023 4.556 0.001 0.000 0.317 125 H C 0.728 176.169 175.328 0.189 0.000 1.511 125 H CA -0.214 55.890 56.048 0.094 0.000 1.499 125 H CB 1.248 31.079 29.762 0.115 0.000 1.742 125 H HN 0.671 nan 8.280 nan 0.000 0.750 126 A N 0.433 123.423 122.820 0.284 0.000 1.887 126 A HA 0.184 4.505 4.320 0.001 0.000 0.210 126 A C 1.462 179.109 177.584 0.104 0.000 1.221 126 A CA 0.824 52.994 52.037 0.222 0.000 0.635 126 A CB -0.697 18.374 19.000 0.119 0.000 0.881 126 A HN 0.653 nan 8.150 nan 0.000 0.456 127 G N -1.066 107.782 108.800 0.081 0.000 2.553 127 G HA2 0.442 4.402 3.960 0.001 0.000 0.278 127 G HA3 0.442 4.402 3.960 0.001 0.000 0.278 127 G C 0.607 175.483 174.900 -0.041 0.000 1.349 127 G CA 0.047 45.138 45.100 -0.015 0.000 1.037 127 G HN 0.640 nan 8.290 nan 0.000 0.508 128 G N -1.788 106.974 108.800 -0.063 0.000 2.630 128 G HA2 0.446 4.407 3.960 0.001 0.000 0.223 128 G HA3 0.446 4.407 3.960 0.001 0.000 0.223 128 G C -1.092 173.785 174.900 -0.039 0.000 1.434 128 G CA -0.005 45.066 45.100 -0.049 0.000 1.057 128 G HN 0.571 nan 8.290 nan 0.000 0.570 129 D N -0.645 119.715 120.400 -0.066 0.000 2.354 129 D HA 0.076 4.716 4.640 0.001 0.000 0.230 129 D C 0.087 176.225 176.300 -0.270 0.000 1.361 129 D CA -0.625 53.274 54.000 -0.169 0.000 0.992 129 D CB 0.453 41.131 40.800 -0.203 0.000 1.409 129 D HN 0.265 nan 8.370 nan 0.000 0.573 130 N N 2.442 121.046 118.700 -0.159 0.000 2.362 130 N HA -0.040 4.701 4.740 0.001 0.000 0.204 130 N C -0.296 175.132 175.510 -0.137 0.000 1.166 130 N CA -0.013 52.996 53.050 -0.068 0.000 0.831 130 N CB -0.736 37.746 38.487 -0.008 0.000 1.008 130 N HN 0.513 nan 8.380 nan 0.000 0.472 131 H N -1.155 117.811 119.070 -0.174 0.000 2.626 131 H HA -0.165 4.392 4.556 0.001 0.000 0.317 131 H C -0.586 174.437 175.328 -0.507 0.000 1.140 131 H CA 1.170 56.895 56.048 -0.539 0.000 1.134 131 H CB -1.785 27.180 29.762 -1.327 0.000 1.486 131 H HN 0.493 nan 8.280 nan 0.000 0.417 132 S N -1.101 114.558 115.700 -0.069 0.000 2.567 132 S HA 0.240 4.711 4.470 0.001 0.000 0.270 132 S C -0.143 174.460 174.600 0.004 0.000 1.152 132 S CA -0.846 57.321 58.200 -0.054 0.000 0.835 132 S CB 1.595 64.762 63.200 -0.055 0.000 1.115 132 S HN 0.236 nan 8.310 nan 0.000 0.459 133 D N 1.642 122.027 120.400 -0.025 0.000 2.328 133 D HA 0.277 4.918 4.640 0.001 0.000 0.221 133 D C -0.205 176.068 176.300 -0.046 0.000 1.072 133 D CA 0.635 54.606 54.000 -0.048 0.000 0.850 133 D CB 0.134 40.903 40.800 -0.053 0.000 0.922 133 D HN 0.467 nan 8.370 nan 0.000 0.516 134 M N 0.171 119.751 119.600 -0.033 0.000 2.518 134 M HA 0.243 4.723 4.480 0.001 0.000 0.300 134 M C -1.971 174.317 176.300 -0.020 0.000 1.175 134 M CA -1.806 53.479 55.300 -0.025 0.000 0.890 134 M CB 3.148 35.740 32.600 -0.013 0.000 1.710 134 M HN -0.367 nan 8.290 nan 0.000 0.453 135 P HA 0.053 nan 4.420 nan 0.000 0.241 135 P C -0.659 176.623 177.300 -0.030 0.000 1.191 135 P CA 0.782 63.870 63.100 -0.019 0.000 0.771 135 P CB 0.299 31.992 31.700 -0.012 0.000 0.929 136 K N -0.137 120.238 120.400 -0.043 0.000 2.318 136 K HA 0.626 4.946 4.320 0.001 0.000 0.249 136 K C -0.137 176.412 176.600 -0.086 0.000 0.942 136 K CA -0.955 55.298 56.287 -0.057 0.000 0.808 136 K CB 2.396 34.862 32.500 -0.057 0.000 1.189 136 K HN -0.158 nan 8.250 nan 0.000 0.428 137 A N 1.883 124.647 122.820 -0.095 0.000 2.492 137 A HA 0.114 4.435 4.320 0.001 0.000 0.236 137 A C 0.523 177.972 177.584 -0.225 0.000 1.078 137 A CA 0.043 51.999 52.037 -0.135 0.000 0.773 137 A CB -0.513 18.414 19.000 -0.121 0.000 1.023 137 A HN 0.939 nan 8.150 nan 0.000 0.504 138 L N 0.045 121.067 121.223 -0.334 0.000 3.829 138 L HA -0.318 4.022 4.340 0.001 0.000 0.440 138 L C 1.399 177.822 176.870 -0.744 0.000 1.192 138 L CA 0.665 55.090 54.840 -0.692 0.000 0.848 138 L CB -2.294 39.385 42.059 -0.634 0.000 1.744 138 L HN 1.989 nan 8.230 nan 0.000 0.920 139 G N -1.502 107.045 108.800 -0.422 0.000 2.175 139 G HA2 -0.028 3.932 3.960 0.001 0.000 0.265 139 G HA3 -0.028 3.932 3.960 0.001 0.000 0.265 139 G C 1.130 175.936 174.900 -0.157 0.000 0.979 139 G CA 0.624 45.600 45.100 -0.207 0.000 0.663 139 G HN 1.995 nan 8.290 nan 0.000 0.533 140 G N -1.411 107.292 108.800 -0.161 0.000 2.147 140 G HA2 0.105 4.065 3.960 0.001 0.000 0.244 140 G HA3 0.105 4.065 3.960 0.001 0.000 0.244 140 G C 1.822 176.673 174.900 -0.083 0.000 1.005 140 G CA 1.095 46.135 45.100 -0.100 0.000 0.713 140 G HN 1.910 nan 8.290 nan 0.000 0.515 141 G N -0.140 108.582 108.800 -0.130 0.000 2.422 141 G HA2 0.410 4.371 3.960 0.001 0.000 0.218 141 G HA3 0.410 4.371 3.960 0.001 0.000 0.218 141 G C 1.936 176.868 174.900 0.053 0.000 1.140 141 G CA 1.748 46.794 45.100 -0.089 0.000 0.775 141 G HN 2.172 nan 8.290 nan 0.000 0.545 142 G N 0.118 108.936 108.800 0.030 0.000 2.566 142 G HA2 0.144 4.105 3.960 0.001 0.000 0.280 142 G HA3 0.144 4.105 3.960 0.001 0.000 0.280 142 G C 0.712 175.757 174.900 0.241 0.000 1.225 142 G CA 0.798 45.957 45.100 0.099 0.000 0.966 142 G HN 1.566 nan 8.290 nan 0.000 0.560 143 A N 0.052 122.964 122.820 0.154 0.000 2.583 143 A HA 0.468 4.789 4.320 0.001 0.000 0.231 143 A C 0.962 178.608 177.584 0.103 0.000 1.065 143 A CA 1.493 53.599 52.037 0.115 0.000 0.760 143 A CB 0.018 19.051 19.000 0.056 0.000 1.001 143 A HN 0.859 nan 8.150 nan 0.000 0.509 144 R N 0.502 120.977 120.500 -0.043 0.000 2.254 144 R HA 0.378 4.718 4.340 0.001 0.000 0.318 144 R C 0.904 177.118 176.300 -0.143 0.000 1.031 144 R CA 0.150 56.101 56.100 -0.249 0.000 0.905 144 R CB 1.192 31.318 30.300 -0.290 0.000 1.050 144 R HN 0.669 nan 8.270 nan 0.000 0.456 145 V N -0.920 118.908 119.914 -0.144 0.000 3.570 145 V HA 0.539 4.660 4.120 0.001 0.000 0.257 145 V C 0.396 176.428 176.094 -0.104 0.000 1.272 145 V CA 0.348 62.594 62.300 -0.089 0.000 1.079 145 V CB 0.529 32.322 31.823 -0.051 0.000 0.829 145 V HN 0.606 nan 8.190 nan 0.000 0.454 146 A N -0.847 121.896 122.820 -0.128 0.000 2.549 146 A HA 0.847 5.168 4.320 0.001 0.000 0.297 146 A C -1.182 176.343 177.584 -0.098 0.000 1.061 146 A CA 0.042 52.018 52.037 -0.102 0.000 0.690 146 A CB 1.847 20.785 19.000 -0.103 0.000 1.287 146 A HN 0.881 nan 8.150 nan 0.000 0.402 147 c N 0.617 119.176 118.600 -0.069 0.000 3.170 147 c HA 0.947 5.517 4.570 0.001 0.000 0.319 147 c C -0.105 173.971 174.090 -0.023 0.000 1.260 147 c CA 0.628 56.921 56.329 -0.060 0.000 1.374 147 c CB 1.144 43.597 42.510 -0.095 0.000 1.739 147 c HN 2.024 nan 8.230 nan 0.000 0.479 148 G N 2.647 111.446 108.800 -0.002 0.000 2.746 148 G HA2 0.593 4.554 3.960 0.001 0.000 0.297 148 G HA3 0.593 4.554 3.960 0.001 0.000 0.297 148 G C -1.731 173.180 174.900 0.019 0.000 1.426 148 G CA -0.303 44.804 45.100 0.013 0.000 0.989 148 G HN 0.956 nan 8.290 nan 0.000 0.520 149 V N 2.747 122.667 119.914 0.010 0.000 2.432 149 V HA 0.320 4.440 4.120 0.001 0.000 0.275 149 V C 0.525 176.625 176.094 0.009 0.000 1.043 149 V CA -0.499 61.806 62.300 0.008 0.000 0.925 149 V CB 1.280 33.099 31.823 -0.006 0.000 0.985 149 V HN 0.586 nan 8.190 nan 0.000 0.466 150 I N 5.121 125.698 120.570 0.011 0.000 2.436 150 I HA 0.218 4.389 4.170 0.001 0.000 0.289 150 I C 0.403 176.508 176.117 -0.021 0.000 1.083 150 I CA 0.267 61.571 61.300 0.007 0.000 1.372 150 I CB 0.569 38.581 38.000 0.020 0.000 1.408 150 I HN 0.702 nan 8.210 nan 0.000 0.516 151 Q N 0.000 119.790 119.800 -0.016 0.000 2.315 151 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 151 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 151 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 151 Q HN 0.000 nan 8.270 nan 0.000 0.481