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 1ibd_1_A DATA FIRST_RESID 1 DATA SEQUENCE QDLTVKMTDL QTGKPVGTIE LSQNKYGVAF 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 0.000 175.995 176.000 -0.008 0.000 1.003 1 Q CA 0.000 55.800 55.803 -0.006 0.000 1.022 1 Q CB 0.000 28.735 28.738 -0.006 0.000 1.108 2 D N 0.196 120.592 120.400 -0.007 0.000 3.194 2 D HA 0.168 4.808 4.640 0.000 0.000 0.290 2 D C 0.156 176.450 176.300 -0.010 0.000 1.280 2 D CA 0.198 54.193 54.000 -0.008 0.000 1.058 2 D CB 0.380 41.178 40.800 -0.004 0.000 1.241 2 D HN 0.284 nan 8.370 nan 0.000 0.421 3 L N 1.734 122.954 121.223 -0.006 0.000 3.121 3 L HA -0.158 4.182 4.340 0.000 0.000 0.581 3 L C -0.566 176.302 176.870 -0.003 0.000 1.002 3 L CA 0.151 54.988 54.840 -0.004 0.000 1.291 3 L CB -1.334 40.721 42.059 -0.007 0.000 1.409 3 L HN 0.072 nan 8.230 nan 0.000 0.691 4 T N 2.208 116.765 114.554 0.005 0.000 2.952 4 T HA 0.716 5.066 4.350 0.000 0.000 0.286 4 T C 0.052 174.766 174.700 0.023 0.000 1.024 4 T CA -0.732 61.377 62.100 0.014 0.000 1.029 4 T CB 2.240 71.117 68.868 0.016 0.000 1.094 4 T HN 0.223 nan 8.240 nan 0.000 0.515 5 V N 2.624 122.562 119.914 0.041 0.000 2.334 5 V HA 0.321 4.441 4.120 0.000 0.000 0.281 5 V C 0.094 176.217 176.094 0.048 0.000 1.016 5 V CA -0.949 61.381 62.300 0.051 0.000 0.832 5 V CB 1.007 32.880 31.823 0.083 0.000 0.999 5 V HN 0.707 nan 8.190 nan 0.000 0.439 6 K N 5.314 125.733 120.400 0.030 0.000 2.368 6 K HA 0.461 4.781 4.320 0.000 0.000 0.282 6 K C -0.417 176.195 176.600 0.020 0.000 1.035 6 K CA -0.177 56.121 56.287 0.020 0.000 0.973 6 K CB 0.566 33.072 32.500 0.010 0.000 0.957 6 K HN 0.436 nan 8.250 nan 0.000 0.474 7 M N 2.062 121.669 119.600 0.012 0.000 2.364 7 M HA 0.283 4.763 4.480 0.000 0.000 0.334 7 M C -0.336 175.954 176.300 -0.017 0.000 1.107 7 M CA -0.464 54.838 55.300 0.003 0.000 0.988 7 M CB 1.597 34.198 32.600 0.003 0.000 1.673 7 M HN 0.484 nan 8.290 nan 0.000 0.441 8 T N 0.903 115.442 114.554 -0.025 0.000 2.841 8 T HA 0.254 4.604 4.350 0.000 0.000 0.283 8 T C -0.571 174.101 174.700 -0.047 0.000 1.000 8 T CA -0.695 61.386 62.100 -0.033 0.000 0.977 8 T CB 1.882 70.734 68.868 -0.027 0.000 0.979 8 T HN 0.514 nan 8.240 nan 0.000 0.446 9 D N 2.351 122.721 120.400 -0.050 0.000 2.383 9 D HA 0.088 4.728 4.640 0.000 0.000 0.252 9 D C 1.059 177.327 176.300 -0.053 0.000 1.166 9 D CA -0.121 53.843 54.000 -0.059 0.000 0.879 9 D CB 0.903 41.669 40.800 -0.056 0.000 1.164 9 D HN 0.447 nan 8.370 nan 0.000 0.462 10 L N 3.151 124.336 121.223 -0.062 0.000 2.141 10 L HA -0.187 4.153 4.340 0.000 0.000 0.209 10 L C 2.339 179.183 176.870 -0.044 0.000 1.094 10 L CA 0.802 55.608 54.840 -0.057 0.000 0.763 10 L CB -0.230 41.786 42.059 -0.072 0.000 0.908 10 L HN 0.436 nan 8.230 nan 0.000 0.437 11 Q N -0.132 119.643 119.800 -0.043 0.000 2.137 11 Q HA -0.122 4.218 4.340 0.000 0.000 0.198 11 Q C 2.158 178.141 176.000 -0.028 0.000 0.960 11 Q CA 2.042 57.826 55.803 -0.033 0.000 0.847 11 Q CB -0.004 28.716 28.738 -0.030 0.000 0.915 11 Q HN 0.517 nan 8.270 nan 0.000 0.448 12 T N -5.091 109.444 114.554 -0.031 0.000 3.040 12 T HA 0.322 4.672 4.350 0.000 0.000 0.252 12 T C 1.460 176.145 174.700 -0.025 0.000 1.064 12 T CA 0.577 62.661 62.100 -0.026 0.000 1.110 12 T CB 0.248 69.099 68.868 -0.027 0.000 0.921 12 T HN 0.423 nan 8.240 nan 0.000 0.480 13 G N 1.609 110.392 108.800 -0.028 0.000 2.179 13 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 13 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 13 G C -0.017 174.869 174.900 -0.024 0.000 0.977 13 G CA 0.276 45.361 45.100 -0.026 0.000 0.641 13 G HN 0.676 nan 8.290 nan 0.000 0.533 14 K N 1.023 121.407 120.400 -0.026 0.000 2.143 14 K HA 0.469 4.789 4.320 0.000 0.000 0.272 14 K C -2.456 174.128 176.600 -0.027 0.000 1.001 14 K CA -1.947 54.326 56.287 -0.024 0.000 0.915 14 K CB 1.168 33.654 32.500 -0.023 0.000 1.047 14 K HN -0.000 nan 8.250 nan 0.000 0.458 15 P HA -0.075 nan 4.420 nan 0.000 0.269 15 P C 0.122 177.405 177.300 -0.028 0.000 1.209 15 P CA -0.141 62.946 63.100 -0.022 0.000 0.776 15 P CB 0.575 32.265 31.700 -0.016 0.000 0.876 16 V N -0.487 119.408 119.914 -0.032 0.000 3.346 16 V HA 0.668 4.788 4.120 0.000 0.000 0.309 16 V C 0.506 176.578 176.094 -0.036 0.000 1.457 16 V CA 0.460 62.735 62.300 -0.041 0.000 1.069 16 V CB -0.317 31.470 31.823 -0.060 0.000 0.944 16 V HN 0.820 nan 8.190 nan 0.000 0.449 17 G N 0.751 109.538 108.800 -0.023 0.000 2.331 17 G HA2 0.349 4.309 3.960 0.000 0.000 0.479 17 G HA3 0.349 4.309 3.960 0.000 0.000 0.479 17 G C -0.362 174.537 174.900 -0.002 0.000 1.262 17 G CA 0.243 45.335 45.100 -0.014 0.000 1.029 17 G HN 1.410 nan 8.290 nan 0.000 0.487 18 T N -2.161 112.398 114.554 0.008 0.000 2.901 18 T HA 0.797 5.147 4.350 0.000 0.000 0.293 18 T C -0.545 174.182 174.700 0.045 0.000 1.084 18 T CA -0.762 61.354 62.100 0.026 0.000 1.008 18 T CB 2.159 71.042 68.868 0.024 0.000 1.170 18 T HN 1.051 nan 8.240 nan 0.000 0.509 19 I N 0.892 121.508 120.570 0.077 0.000 2.466 19 I HA 0.417 4.587 4.170 0.000 0.000 0.289 19 I C -0.231 175.946 176.117 0.101 0.000 1.026 19 I CA -0.784 60.590 61.300 0.123 0.000 1.078 19 I CB 2.208 40.346 38.000 0.229 0.000 1.249 19 I HN 0.794 nan 8.210 nan 0.000 0.429 20 E N 6.224 126.472 120.200 0.080 0.000 2.197 20 E HA 0.514 4.864 4.350 0.000 0.000 0.281 20 E C -1.639 174.951 176.600 -0.015 0.000 0.995 20 E CA -0.691 55.727 56.400 0.030 0.000 0.808 20 E CB 1.244 30.958 29.700 0.023 0.000 1.093 20 E HN 0.345 nan 8.360 nan 0.000 0.394 21 L N 3.592 124.764 121.223 -0.085 0.000 2.322 21 L HA 0.404 4.744 4.340 0.000 0.000 0.281 21 L C -0.618 176.149 176.870 -0.172 0.000 1.014 21 L CA -0.265 54.428 54.840 -0.245 0.000 0.815 21 L CB 1.790 43.669 42.059 -0.300 0.000 1.247 21 L HN 0.557 nan 8.230 nan 0.000 0.421 22 S N 1.507 117.095 115.700 -0.186 0.000 2.541 22 S HA 0.737 5.207 4.470 0.000 0.000 0.280 22 S C -0.874 173.669 174.600 -0.096 0.000 1.112 22 S CA -0.924 57.215 58.200 -0.102 0.000 0.925 22 S CB 1.979 65.149 63.200 -0.050 0.000 1.067 22 S HN 0.452 nan 8.310 nan 0.000 0.479 23 Q N 1.843 121.605 119.800 -0.062 0.000 2.243 23 Q HA 0.624 4.964 4.340 0.000 0.000 0.252 23 Q C -0.628 175.360 176.000 -0.019 0.000 0.909 23 Q CA 0.018 55.796 55.803 -0.041 0.000 0.922 23 Q CB 0.812 29.528 28.738 -0.037 0.000 1.215 23 Q HN 0.912 nan 8.270 nan 0.000 0.427 24 N N 0.066 118.763 118.700 -0.005 0.000 2.774 24 N HA 0.262 5.002 4.740 0.000 0.000 0.264 24 N C -0.566 174.905 175.510 -0.065 0.000 1.415 24 N CA -0.792 52.255 53.050 -0.006 0.000 0.815 24 N CB 0.596 39.121 38.487 0.063 0.000 1.514 24 N HN 0.543 nan 8.380 nan 0.000 0.523 25 K N -1.028 119.257 120.400 -0.193 0.000 2.519 25 K HA -0.107 4.213 4.320 0.000 0.000 0.196 25 K C -0.074 176.219 176.600 -0.511 0.000 1.041 25 K CA 1.281 57.333 56.287 -0.391 0.000 0.954 25 K CB -0.467 31.695 32.500 -0.564 0.000 0.774 25 K HN 0.628 nan 8.250 nan 0.000 0.480 26 Y N 0.185 120.501 120.300 0.028 0.000 2.481 26 Y HA 0.294 4.844 4.550 -0.000 0.000 0.247 26 Y C 1.151 177.085 175.900 0.057 0.000 1.151 26 Y CA -0.163 57.960 58.100 0.039 0.000 1.238 26 Y CB 1.694 40.177 38.460 0.038 0.000 1.179 26 Y HN 0.326 nan 8.280 nan 0.000 0.524 27 G N -0.261 108.624 108.800 0.142 0.000 2.291 27 G HA2 0.105 4.065 3.960 0.000 0.000 0.249 27 G HA3 0.105 4.065 3.960 0.000 0.000 0.249 27 G C -1.902 173.048 174.900 0.084 0.000 1.340 27 G CA -0.841 44.334 45.100 0.124 0.000 1.017 27 G HN -0.204 nan 8.290 nan 0.000 0.470 28 V N 1.523 121.491 119.914 0.090 0.000 2.347 28 V HA 0.693 4.813 4.120 0.000 0.000 0.280 28 V C 0.800 176.880 176.094 -0.022 0.000 1.021 28 V CA 0.079 62.353 62.300 -0.043 0.000 0.847 28 V CB 0.782 32.510 31.823 -0.158 0.000 0.990 28 V HN 1.646 nan 8.190 nan 0.000 0.444 29 A N 5.311 128.093 122.820 -0.064 0.000 2.331 29 A HA 0.811 5.131 4.320 0.000 0.000 0.283 29 A C -0.857 176.674 177.584 -0.090 0.000 1.142 29 A CA -0.187 51.884 52.037 0.056 0.000 0.812 29 A CB 0.143 19.186 19.000 0.071 0.000 1.074 29 A HN 0.634 nan 8.150 nan 0.000 0.497 30 F N 2.281 122.317 119.950 0.143 0.000 2.375 30 F HA 0.433 4.960 4.527 -0.000 0.000 0.361 30 F C 0.071 175.961 175.800 0.150 0.000 1.117 30 F CA -0.331 57.776 58.000 0.179 0.000 1.037 30 F CB 1.412 40.602 39.000 0.317 0.000 1.192 30 F HN 0.337 nan 8.300 nan 0.000 0.452 31 I N 6.643 127.345 120.570 0.219 0.000 2.337 31 I HA 0.266 4.436 4.170 0.000 0.000 0.285 31 I C -2.267 173.925 176.117 0.125 0.000 1.041 31 I CA -2.011 59.377 61.300 0.146 0.000 1.199 31 I CB 1.089 39.141 38.000 0.086 0.000 1.370 31 I HN 0.259 nan 8.210 nan 0.000 0.470 32 P HA 0.212 nan 4.420 nan 0.000 0.282 32 P C -0.712 176.604 177.300 0.026 0.000 1.249 32 P CA -0.255 62.871 63.100 0.044 0.000 0.806 32 P CB 1.492 33.175 31.700 -0.029 0.000 0.984 33 E N 2.740 122.947 120.200 0.011 0.000 3.544 33 E HA 0.310 4.660 4.350 0.000 0.000 0.264 33 E C -0.467 176.125 176.600 -0.014 0.000 1.225 33 E CA -0.156 56.247 56.400 0.004 0.000 1.045 33 E CB 0.475 30.183 29.700 0.013 0.000 1.338 33 E HN 0.456 nan 8.360 nan 0.000 0.395 34 L N 0.078 121.279 121.223 -0.036 0.000 2.304 34 L HA 0.936 5.276 4.340 0.000 0.000 0.268 34 L C 0.121 176.954 176.870 -0.061 0.000 1.010 34 L CA -1.042 53.764 54.840 -0.056 0.000 0.813 34 L CB 1.733 43.737 42.059 -0.092 0.000 1.315 34 L HN 0.216 nan 8.230 nan 0.000 0.445 35 A N -0.556 122.224 122.820 -0.067 0.000 2.588 35 A HA 0.602 4.922 4.320 0.000 0.000 0.290 35 A C -1.257 176.282 177.584 -0.074 0.000 1.136 35 A CA -0.412 51.587 52.037 -0.064 0.000 0.681 35 A CB 1.316 20.291 19.000 -0.043 0.000 1.282 35 A HN 0.805 nan 8.150 nan 0.000 0.421 36 D N -0.895 119.465 120.400 -0.067 0.000 2.800 36 D HA -0.134 4.506 4.640 0.000 0.000 0.232 36 D C -0.449 175.798 176.300 -0.088 0.000 1.137 36 D CA 1.386 55.347 54.000 -0.065 0.000 0.718 36 D CB -1.580 39.187 40.800 -0.055 0.000 1.084 36 D HN 0.476 nan 8.370 nan 0.000 0.432 37 L N -0.041 121.116 121.223 -0.110 0.000 2.319 37 L HA 0.458 4.798 4.340 0.000 0.000 0.267 37 L C 1.153 177.970 176.870 -0.089 0.000 1.011 37 L CA -0.874 53.873 54.840 -0.155 0.000 0.818 37 L CB 1.744 43.650 42.059 -0.254 0.000 1.316 37 L HN -0.012 nan 8.230 nan 0.000 0.432 38 T N -0.736 113.802 114.554 -0.027 0.000 2.814 38 T HA 0.307 4.657 4.350 0.000 0.000 0.297 38 T C -2.472 172.306 174.700 0.131 0.000 0.956 38 T CA -1.516 60.629 62.100 0.075 0.000 1.123 38 T CB 0.654 69.599 68.868 0.129 0.000 0.902 38 T HN 0.194 nan 8.240 nan 0.000 0.528 39 P HA 0.422 nan 4.420 nan 0.000 0.266 39 P C 0.779 178.020 177.300 -0.098 0.000 1.193 39 P CA 1.054 64.095 63.100 -0.098 0.000 0.770 39 P CB 0.162 31.816 31.700 -0.076 0.000 0.836 40 G N 1.373 110.054 108.800 -0.199 0.000 2.384 40 G HA2 0.044 4.004 3.960 0.000 0.000 0.668 40 G HA3 0.044 4.004 3.960 0.000 0.000 0.668 40 G C -1.319 173.492 174.900 -0.149 0.000 1.280 40 G CA -0.974 44.048 45.100 -0.129 0.000 0.992 40 G HN 0.334 nan 8.290 nan 0.000 0.512 41 M N 1.523 121.064 119.600 -0.098 0.000 2.216 41 M HA 0.449 4.929 4.480 0.000 0.000 0.356 41 M C -0.098 176.045 176.300 -0.261 0.000 1.205 41 M CA -0.160 55.115 55.300 -0.041 0.000 1.122 41 M CB 0.743 33.375 32.600 0.053 0.000 1.571 41 M HN 0.596 nan 8.290 nan 0.000 0.464 42 H N 0.522 119.588 119.070 -0.008 0.000 2.538 42 H HA 0.396 4.951 4.556 -0.000 0.000 0.353 42 H C 0.279 175.599 175.328 -0.014 0.000 1.109 42 H CA -0.619 55.419 56.048 -0.016 0.000 1.192 42 H CB 1.668 31.397 29.762 -0.054 0.000 1.555 42 H HN 0.860 nan 8.280 nan 0.000 0.518 43 G N 1.828 110.688 108.800 0.099 0.000 2.380 43 G HA2 0.169 4.129 3.960 0.000 0.000 0.242 43 G HA3 0.169 4.129 3.960 0.000 0.000 0.242 43 G C -0.978 173.847 174.900 -0.126 0.000 1.298 43 G CA 0.176 45.230 45.100 -0.077 0.000 0.878 43 G HN 0.346 nan 8.290 nan 0.000 0.542 44 F N 3.196 122.742 119.950 -0.674 0.000 2.612 44 F HA 0.532 5.059 4.527 0.000 0.000 0.332 44 F C -0.643 174.745 175.800 -0.686 0.000 1.167 44 F CA -1.279 56.422 58.000 -0.500 0.000 0.970 44 F CB 1.165 40.021 39.000 -0.240 0.000 1.234 44 F HN 0.663 nan 8.300 nan 0.000 0.453 45 H N 4.952 123.929 119.070 -0.156 0.000 2.985 45 H HA 0.611 5.168 4.556 0.000 0.000 0.360 45 H C -0.978 174.226 175.328 -0.208 0.000 1.221 45 H CA -1.163 54.691 56.048 -0.323 0.000 1.121 45 H CB 1.719 31.167 29.762 -0.524 0.000 1.854 45 H HN 0.266 nan 8.280 nan 0.000 0.551 46 I N 2.138 122.659 120.570 -0.081 0.000 2.396 46 I HA 0.156 4.326 4.170 0.000 0.000 0.292 46 I C 0.406 176.581 176.117 0.096 0.000 0.999 46 I CA 0.033 61.330 61.300 -0.005 0.000 1.310 46 I CB 0.524 38.470 38.000 -0.090 0.000 1.404 46 I HN 0.609 nan 8.210 nan 0.000 0.496 47 H N 3.504 122.605 119.070 0.051 0.000 2.567 47 H HA 0.169 4.725 4.556 -0.000 0.000 0.345 47 H C 0.293 175.744 175.328 0.204 0.000 1.169 47 H CA -0.528 55.595 56.048 0.125 0.000 1.227 47 H CB 2.258 32.087 29.762 0.112 0.000 1.607 47 H HN 0.462 nan 8.280 nan 0.000 0.534 48 Q N 0.883 120.850 119.800 0.279 0.000 2.002 48 Q HA -0.113 4.227 4.340 0.000 0.000 0.204 48 Q C -0.085 176.037 176.000 0.204 0.000 0.988 48 Q CA 1.389 57.376 55.803 0.307 0.000 0.843 48 Q CB 0.097 28.933 28.738 0.163 0.000 0.908 48 Q HN 0.496 nan 8.270 nan 0.000 0.420 49 N N -0.524 118.255 118.700 0.132 0.000 2.524 49 N HA 0.248 4.988 4.740 0.000 0.000 0.283 49 N C -0.342 175.174 175.510 0.011 0.000 1.142 49 N CA 0.479 53.551 53.050 0.037 0.000 0.984 49 N CB 1.147 39.659 38.487 0.041 0.000 1.155 49 N HN 0.269 nan 8.380 nan 0.000 0.467 50 G N -0.396 108.371 108.800 -0.054 0.000 3.458 50 G HA2 0.276 4.236 3.960 0.000 0.000 0.256 50 G HA3 0.276 4.236 3.960 0.000 0.000 0.256 50 G C -0.101 174.786 174.900 -0.022 0.000 0.938 50 G CA -0.080 44.991 45.100 -0.047 0.000 1.890 50 G HN 0.429 nan 8.290 nan 0.000 0.639 51 S N -0.845 114.851 115.700 -0.007 0.000 2.537 51 S HA 0.341 4.811 4.470 0.000 0.000 0.270 51 S C -0.031 174.557 174.600 -0.019 0.000 1.142 51 S CA -0.530 57.663 58.200 -0.012 0.000 0.870 51 S CB 1.096 64.290 63.200 -0.010 0.000 1.112 51 S HN 0.151 nan 8.310 nan 0.000 0.466 52 c N 3.140 121.724 118.600 -0.026 0.000 3.243 52 c HA 0.678 5.248 4.570 0.000 0.000 0.286 52 c C 1.426 175.492 174.090 -0.040 0.000 1.373 52 c CA 0.191 56.494 56.329 -0.044 0.000 1.749 52 c CB -1.366 41.118 42.510 -0.043 0.000 2.313 52 c HN 0.914 nan 8.230 nan 0.000 0.644 53 A N 1.265 124.069 122.820 -0.027 0.000 2.409 53 A HA 0.495 4.815 4.320 0.000 0.000 0.246 53 A C 0.670 178.239 177.584 -0.024 0.000 1.099 53 A CA 0.433 52.457 52.037 -0.023 0.000 0.789 53 A CB 0.160 19.151 19.000 -0.015 0.000 1.053 53 A HN 0.461 nan 8.150 nan 0.000 0.503 54 S N -0.554 115.133 115.700 -0.020 0.000 2.624 54 S HA 0.565 5.035 4.470 0.000 0.000 0.263 54 S C 0.605 175.199 174.600 -0.010 0.000 1.287 54 S CA -0.005 58.184 58.200 -0.018 0.000 0.990 54 S CB 0.868 64.058 63.200 -0.016 0.000 0.950 54 S HN 1.267 nan 8.310 nan 0.000 0.561 55 S N -0.101 115.595 115.700 -0.006 0.000 2.806 55 S HA 0.690 5.160 4.470 0.000 0.000 0.306 55 S C -1.451 173.149 174.600 -0.000 0.000 1.167 55 S CA -0.820 57.380 58.200 -0.000 0.000 0.847 55 S CB 1.811 65.015 63.200 0.006 0.000 1.216 55 S HN 0.641 nan 8.310 nan 0.000 0.532 56 E N 0.375 120.577 120.200 0.002 0.000 2.272 56 E HA 0.449 4.799 4.350 0.000 0.000 0.269 56 E C -1.845 174.757 176.600 0.003 0.000 0.877 56 E CA -0.498 55.903 56.400 0.002 0.000 0.755 56 E CB 1.839 31.540 29.700 0.001 0.000 1.192 56 E HN 0.667 nan 8.360 nan 0.000 0.422 57 K N 3.417 123.819 120.400 0.003 0.000 2.613 57 K HA 0.199 4.519 4.320 0.000 0.000 0.248 57 K C -1.149 175.452 176.600 0.002 0.000 0.959 57 K CA -0.573 55.715 56.287 0.003 0.000 0.855 57 K CB 1.072 33.575 32.500 0.004 0.000 1.143 57 K HN 0.481 nan 8.250 nan 0.000 0.437 58 D N 2.271 122.672 120.400 0.001 0.000 2.701 58 D HA -0.222 4.418 4.640 0.000 0.000 0.235 58 D C 0.806 177.106 176.300 0.000 0.000 1.155 58 D CA 1.862 55.862 54.000 0.001 0.000 0.649 58 D CB -0.746 40.055 40.800 0.000 0.000 1.050 58 D HN 1.134 nan 8.370 nan 0.000 0.425 59 G N -0.707 108.094 108.800 0.000 0.000 2.195 59 G HA2 -0.339 3.622 3.960 0.000 0.000 0.246 59 G HA3 -0.339 3.622 3.960 0.000 0.000 0.246 59 G C 0.311 175.211 174.900 -0.000 0.000 0.984 59 G CA 0.612 45.712 45.100 -0.000 0.000 0.633 59 G HN 0.466 nan 8.290 nan 0.000 0.525 60 K N 0.338 120.738 120.400 -0.000 0.000 2.138 60 K HA 0.622 4.942 4.320 0.000 0.000 0.263 60 K C 0.197 176.796 176.600 -0.001 0.000 0.965 60 K CA -0.809 55.478 56.287 -0.000 0.000 0.868 60 K CB 2.614 35.115 32.500 0.001 0.000 1.083 60 K HN 0.017 nan 8.250 nan 0.000 0.443 61 V N 2.969 122.882 119.914 -0.002 0.000 2.530 61 V HA 0.096 4.216 4.120 0.000 0.000 0.282 61 V C -0.167 175.924 176.094 -0.004 0.000 1.048 61 V CA -0.517 61.781 62.300 -0.004 0.000 0.997 61 V CB 1.248 33.068 31.823 -0.006 0.000 0.987 61 V HN 0.425 nan 8.190 nan 0.000 0.477 62 V N 6.550 126.461 119.914 -0.005 0.000 2.284 62 V HA 0.291 4.411 4.120 0.000 0.000 0.274 62 V C -0.140 175.944 176.094 -0.016 0.000 1.023 62 V CA -0.710 61.587 62.300 -0.005 0.000 0.808 62 V CB 1.087 32.912 31.823 0.003 0.000 1.035 62 V HN 0.601 nan 8.190 nan 0.000 0.445 63 L N 4.223 125.431 121.223 -0.024 0.000 2.559 63 L HA 0.367 4.707 4.340 0.000 0.000 0.274 63 L C 1.517 178.352 176.870 -0.058 0.000 1.205 63 L CA 1.798 56.614 54.840 -0.039 0.000 0.907 63 L CB -0.183 41.850 42.059 -0.043 0.000 1.153 63 L HN 0.948 nan 8.230 nan 0.000 0.490 64 G N 2.414 111.177 108.800 -0.061 0.000 2.155 64 G HA2 -0.285 3.675 3.960 0.000 0.000 0.257 64 G HA3 -0.285 3.675 3.960 0.000 0.000 0.257 64 G C 1.026 175.885 174.900 -0.067 0.000 0.983 64 G CA 0.561 45.609 45.100 -0.086 0.000 0.676 64 G HN 1.069 nan 8.290 nan 0.000 0.528 65 G N 0.168 108.949 108.800 -0.030 0.000 2.443 65 G HA2 0.260 4.220 3.960 0.000 0.000 0.219 65 G HA3 0.260 4.220 3.960 0.000 0.000 0.219 65 G C 1.821 176.730 174.900 0.014 0.000 1.131 65 G CA 1.848 46.948 45.100 0.001 0.000 0.775 65 G HN 1.550 nan 8.290 nan 0.000 0.547 66 A N 0.805 123.625 122.820 0.001 0.000 2.172 66 A HA 0.401 4.721 4.320 0.000 0.000 0.216 66 A C 2.547 180.146 177.584 0.024 0.000 1.154 66 A CA 1.646 53.688 52.037 0.009 0.000 0.701 66 A CB -0.326 18.673 19.000 -0.002 0.000 0.789 66 A HN 0.619 nan 8.150 nan 0.000 0.465 67 A N -1.212 121.623 122.820 0.025 0.000 2.167 67 A HA 0.429 4.749 4.320 0.000 0.000 0.214 67 A C 1.674 179.359 177.584 0.168 0.000 1.151 67 A CA 1.406 53.483 52.037 0.065 0.000 0.735 67 A CB -0.991 17.996 19.000 -0.021 0.000 0.802 67 A HN 2.037 nan 8.150 nan 0.000 0.467 68 G N -1.983 106.907 108.800 0.151 0.000 2.642 68 G HA2 0.212 4.172 3.960 0.000 0.000 0.231 68 G HA3 0.212 4.172 3.960 0.000 0.000 0.231 68 G C 0.517 175.555 174.900 0.230 0.000 1.338 68 G CA -0.253 44.935 45.100 0.146 0.000 0.883 68 G HN 1.386 nan 8.290 nan 0.000 0.570 69 G N -1.937 106.905 108.800 0.069 0.000 2.525 69 G HA2 0.583 4.543 3.960 0.000 0.000 0.287 69 G HA3 0.583 4.543 3.960 0.000 0.000 0.287 69 G C 0.089 174.823 174.900 -0.278 0.000 1.350 69 G CA -0.045 45.004 45.100 -0.085 0.000 1.039 69 G HN 0.902 nan 8.290 nan 0.000 0.513 70 H N -0.962 117.694 119.070 -0.689 0.000 2.928 70 H HA -0.036 4.520 4.556 0.000 0.000 0.338 70 H C -0.368 174.702 175.328 -0.430 0.000 1.047 70 H CA -0.451 55.145 56.048 -0.754 0.000 1.435 70 H CB 0.632 29.858 29.762 -0.894 0.000 1.428 70 H HN 0.387 nan 8.280 nan 0.000 0.590 71 Y N 3.185 123.353 120.300 -0.220 0.000 2.804 71 Y HA -0.109 4.441 4.550 -0.000 0.000 0.338 71 Y C -0.158 175.680 175.900 -0.102 0.000 1.252 71 Y CA -0.126 57.902 58.100 -0.119 0.000 1.576 71 Y CB -0.024 38.355 38.460 -0.135 0.000 1.223 71 Y HN 0.577 nan 8.280 nan 0.000 0.536 72 D N 8.919 129.109 120.400 -0.349 0.000 2.552 72 D HA 0.255 4.895 4.640 0.000 0.000 0.285 72 D C -2.072 173.966 176.300 -0.436 0.000 1.206 72 D CA -1.714 52.086 54.000 -0.333 0.000 0.826 72 D CB 0.800 41.519 40.800 -0.134 0.000 1.179 72 D HN 0.365 nan 8.370 nan 0.000 0.508 73 P HA -0.070 nan 4.420 nan 0.000 0.225 73 P C 0.480 177.732 177.300 -0.080 0.000 1.148 73 P CA 0.727 63.637 63.100 -0.316 0.000 0.779 73 P CB 0.535 31.994 31.700 -0.403 0.000 0.780 74 E N -1.513 118.633 120.200 -0.090 0.000 2.501 74 E HA 0.036 4.386 4.350 0.000 0.000 0.200 74 E C -0.305 176.366 176.600 0.117 0.000 1.016 74 E CA -0.304 56.113 56.400 0.029 0.000 0.921 74 E CB -0.286 29.405 29.700 -0.014 0.000 1.034 74 E HN 0.356 nan 8.360 nan 0.000 0.468 75 H N 0.457 119.503 119.070 -0.039 0.000 2.506 75 H HA -0.146 4.411 4.556 0.001 0.000 0.323 75 H C 1.265 176.587 175.328 -0.010 0.000 1.076 75 H CA 1.020 57.060 56.048 -0.013 0.000 1.108 75 H CB -1.391 28.365 29.762 -0.011 0.000 1.569 75 H HN 0.385 nan 8.280 nan 0.000 0.399 76 T N -3.231 111.345 114.554 0.038 0.000 2.978 76 T HA -0.086 4.264 4.350 0.000 0.000 0.262 76 T C 1.057 175.749 174.700 -0.015 0.000 1.063 76 T CA 0.754 62.852 62.100 -0.004 0.000 1.140 76 T CB 0.151 68.980 68.868 -0.065 0.000 0.886 76 T HN 0.703 nan 8.240 nan 0.000 0.470 77 N N 0.961 119.675 118.700 0.023 0.000 2.714 77 N HA -0.151 4.589 4.740 0.000 0.000 0.250 77 N C -0.878 174.601 175.510 -0.051 0.000 1.117 77 N CA 0.520 53.595 53.050 0.042 0.000 0.719 77 N CB -0.860 37.646 38.487 0.032 0.000 1.081 77 N HN 0.590 nan 8.380 nan 0.000 0.557 78 K N -0.154 120.088 120.400 -0.264 0.000 2.477 78 K HA 0.419 4.739 4.320 0.000 0.000 0.255 78 K C -1.093 175.032 176.600 -0.792 0.000 0.952 78 K CA -0.743 55.332 56.287 -0.354 0.000 0.826 78 K CB 1.918 34.293 32.500 -0.208 0.000 1.331 78 K HN 0.109 nan 8.250 nan 0.000 0.437 79 H N -0.141 118.601 119.070 -0.545 0.000 2.481 79 H HA 0.580 5.136 4.556 -0.000 0.000 0.333 79 H C -0.429 174.731 175.328 -0.280 0.000 1.066 79 H CA 0.041 55.827 56.048 -0.436 0.000 1.209 79 H CB 1.312 30.954 29.762 -0.199 0.000 1.445 79 H HN 0.745 nan 8.280 nan 0.000 0.488 80 G N 3.198 111.573 108.800 -0.708 0.000 3.003 80 G HA2 0.261 4.221 3.960 0.000 0.000 0.243 80 G HA3 0.261 4.221 3.960 0.000 0.000 0.243 80 G C -1.224 173.276 174.900 -0.667 0.000 1.176 80 G CA -0.784 43.978 45.100 -0.563 0.000 0.812 80 G HN 0.433 nan 8.290 nan 0.000 0.584 81 F N 0.332 119.974 119.950 -0.512 0.000 2.368 81 F HA 0.439 4.966 4.527 -0.000 0.000 0.315 81 F C -1.347 173.959 175.800 -0.824 0.000 1.145 81 F CA -1.711 55.713 58.000 -0.960 0.000 1.095 81 F CB 1.695 39.831 39.000 -1.440 0.000 1.286 81 F HN 0.106 nan 8.300 nan 0.000 0.530 82 P HA -0.053 nan 4.420 nan 0.000 0.236 82 P C -0.051 177.212 177.300 -0.062 0.000 1.177 82 P CA 0.944 63.868 63.100 -0.292 0.000 0.773 82 P CB -0.062 31.562 31.700 -0.127 0.000 0.878 83 W N -0.754 120.570 121.300 0.040 0.000 2.966 83 W HA 0.382 5.042 4.660 0.000 0.000 0.406 83 W C -0.582 175.939 176.519 0.004 0.000 1.027 83 W CA -0.454 56.897 57.345 0.009 0.000 1.930 83 W CB -1.312 28.128 29.460 -0.034 0.000 1.144 83 W HN -0.260 nan 8.180 nan 0.000 0.626 84 T N -2.342 112.204 114.554 -0.013 0.000 2.829 84 T HA 0.268 4.618 4.350 0.000 0.000 0.280 84 T C 0.216 174.914 174.700 -0.002 0.000 0.999 84 T CA -0.523 61.589 62.100 0.020 0.000 0.983 84 T CB 2.534 71.411 68.868 0.015 0.000 0.968 84 T HN -0.118 nan 8.240 nan 0.000 0.446 85 D N 0.749 121.156 120.400 0.013 0.000 2.271 85 D HA 0.002 4.642 4.640 0.000 0.000 0.206 85 D C 0.709 176.994 176.300 -0.025 0.000 0.967 85 D CA 0.627 54.626 54.000 -0.001 0.000 0.867 85 D CB 0.063 40.871 40.800 0.013 0.000 0.960 85 D HN 0.689 nan 8.370 nan 0.000 0.509 86 D N 1.146 121.529 120.400 -0.028 0.000 3.008 86 D HA 0.019 4.659 4.640 0.000 0.000 0.242 86 D C -0.417 175.827 176.300 -0.093 0.000 1.222 86 D CA -0.152 53.822 54.000 -0.045 0.000 0.883 86 D CB -0.577 40.206 40.800 -0.028 0.000 1.110 86 D HN 0.200 nan 8.370 nan 0.000 0.455 87 N N -1.686 116.941 118.700 -0.122 0.000 3.046 87 N HA 0.041 4.781 4.740 0.000 0.000 0.243 87 N C -0.853 174.556 175.510 -0.168 0.000 1.452 87 N CA -0.735 52.177 53.050 -0.231 0.000 0.882 87 N CB 0.303 38.615 38.487 -0.292 0.000 1.425 87 N HN 0.045 nan 8.380 nan 0.000 0.517 88 H N 0.524 119.539 119.070 -0.091 0.000 3.209 88 H HA -0.062 4.494 4.556 -0.000 0.000 0.297 88 H C 1.072 176.338 175.328 -0.104 0.000 0.936 88 H CA 0.449 56.442 56.048 -0.091 0.000 1.392 88 H CB 1.136 30.902 29.762 0.006 0.000 1.349 88 H HN 0.542 nan 8.280 nan 0.000 0.568 89 K N 3.108 123.487 120.400 -0.035 0.000 2.362 89 K HA -0.067 4.253 4.320 0.000 0.000 0.200 89 K C 2.019 178.667 176.600 0.079 0.000 1.046 89 K CA 0.824 57.089 56.287 -0.037 0.000 0.952 89 K CB 0.097 32.500 32.500 -0.162 0.000 0.753 89 K HN 0.827 nan 8.250 nan 0.000 0.466 90 G N 0.353 109.224 108.800 0.119 0.000 2.920 90 G HA2 -0.069 3.891 3.960 0.000 0.000 0.208 90 G HA3 -0.069 3.891 3.960 0.000 0.000 0.208 90 G C -0.360 174.550 174.900 0.016 0.000 1.159 90 G CA -0.214 44.968 45.100 0.136 0.000 0.784 90 G HN 0.193 nan 8.290 nan 0.000 0.535 91 D N 1.205 121.626 120.400 0.035 0.000 2.346 91 D HA 0.270 4.910 4.640 0.000 0.000 0.260 91 D C 0.532 176.825 176.300 -0.013 0.000 1.252 91 D CA 0.386 54.407 54.000 0.035 0.000 0.895 91 D CB 1.323 42.079 40.800 -0.072 0.000 1.097 91 D HN 0.133 nan 8.370 nan 0.000 0.489 92 L N 3.347 124.547 121.223 -0.037 0.000 2.331 92 L HA 0.495 4.835 4.340 0.000 0.000 0.268 92 L C -2.180 174.750 176.870 0.100 0.000 1.015 92 L CA -2.236 52.541 54.840 -0.105 0.000 0.807 92 L CB 0.908 42.669 42.059 -0.496 0.000 1.293 92 L HN 0.021 nan 8.230 nan 0.000 0.451 93 P HA 0.107 nan 4.420 nan 0.000 0.272 93 P C -0.807 176.668 177.300 0.292 0.000 1.223 93 P CA -0.246 63.018 63.100 0.274 0.000 0.784 93 P CB 0.701 32.567 31.700 0.276 0.000 0.923 94 A N 2.611 125.597 122.820 0.278 0.000 2.466 94 A HA 0.212 4.532 4.320 0.000 0.000 0.238 94 A C -0.283 177.399 177.584 0.163 0.000 1.074 94 A CA 0.171 52.320 52.037 0.187 0.000 0.774 94 A CB -0.497 18.586 19.000 0.138 0.000 1.015 94 A HN 0.543 nan 8.150 nan 0.000 0.498 95 L N 1.877 123.136 121.223 0.061 0.000 2.275 95 L HA 0.557 4.897 4.340 0.000 0.000 0.288 95 L C -0.518 176.403 176.870 0.085 0.000 1.046 95 L CA -0.256 54.553 54.840 -0.052 0.000 0.805 95 L CB 0.861 42.647 42.059 -0.454 0.000 1.193 95 L HN 0.610 nan 8.230 nan 0.000 0.426 96 F N 5.581 125.523 119.950 -0.012 0.000 2.394 96 F HA 0.611 5.138 4.527 -0.000 0.000 0.340 96 F C -0.634 175.179 175.800 0.022 0.000 1.105 96 F CA -0.404 57.608 58.000 0.021 0.000 1.124 96 F CB 1.045 40.059 39.000 0.022 0.000 1.145 96 F HN 0.162 nan 8.300 nan 0.000 0.505 97 V N 5.592 124.944 119.914 -0.936 0.000 2.444 97 V HA 0.332 4.452 4.120 0.000 0.000 0.294 97 V C -0.094 175.352 176.094 -1.081 0.000 1.022 97 V CA -0.806 61.067 62.300 -0.711 0.000 0.850 97 V CB 1.371 33.039 31.823 -0.258 0.000 0.992 97 V HN 0.913 nan 8.190 nan 0.000 0.426 98 S N 2.892 118.190 115.700 -0.669 0.000 2.596 98 S HA 0.340 4.810 4.470 0.000 0.000 0.260 98 S C 1.644 176.147 174.600 -0.161 0.000 1.336 98 S CA 0.152 58.170 58.200 -0.304 0.000 0.993 98 S CB 1.210 64.403 63.200 -0.012 0.000 0.923 98 S HN 1.033 nan 8.310 nan 0.000 0.567 99 A N 1.643 124.442 122.820 -0.034 0.000 1.978 99 A HA -0.188 4.132 4.320 0.000 0.000 0.220 99 A C 1.595 179.162 177.584 -0.027 0.000 1.170 99 A CA 1.837 53.864 52.037 -0.017 0.000 0.636 99 A CB -1.124 17.889 19.000 0.022 0.000 0.810 99 A HN 0.952 nan 8.150 nan 0.000 0.448 100 N N -1.500 117.184 118.700 -0.026 0.000 2.434 100 N HA 0.283 5.023 4.740 0.000 0.000 0.196 100 N C 0.908 176.391 175.510 -0.044 0.000 1.183 100 N CA 0.565 53.600 53.050 -0.025 0.000 0.849 100 N CB -0.095 38.385 38.487 -0.010 0.000 0.992 100 N HN 0.535 nan 8.380 nan 0.000 0.460 101 G N 0.607 109.364 108.800 -0.071 0.000 2.160 101 G HA2 -0.268 3.692 3.960 0.000 0.000 0.251 101 G HA3 -0.268 3.692 3.960 0.000 0.000 0.251 101 G C -0.233 174.607 174.900 -0.100 0.000 1.008 101 G CA 0.150 45.198 45.100 -0.087 0.000 0.724 101 G HN 0.325 nan 8.290 nan 0.000 0.514 102 L N -0.223 120.939 121.223 -0.100 0.000 2.325 102 L HA 0.794 5.134 4.340 0.000 0.000 0.278 102 L C 0.468 177.274 176.870 -0.106 0.000 1.023 102 L CA -0.636 54.155 54.840 -0.082 0.000 0.811 102 L CB 2.135 44.171 42.059 -0.038 0.000 1.249 102 L HN 0.271 nan 8.230 nan 0.000 0.431 103 A N 0.696 123.462 122.820 -0.089 0.000 2.285 103 A HA 0.617 4.937 4.320 0.000 0.000 0.310 103 A C 0.296 177.871 177.584 -0.016 0.000 1.266 103 A CA -0.260 51.732 52.037 -0.076 0.000 0.832 103 A CB 0.660 19.578 19.000 -0.137 0.000 1.163 103 A HN 0.830 nan 8.150 nan 0.000 0.499 104 T N -1.397 113.184 114.554 0.045 0.000 3.130 104 T HA 0.166 4.516 4.350 0.000 0.000 0.288 104 T C 0.241 174.993 174.700 0.087 0.000 0.936 104 T CA -0.080 62.055 62.100 0.058 0.000 0.897 104 T CB -0.596 68.307 68.868 0.057 0.000 1.178 104 T HN 0.601 nan 8.240 nan 0.000 0.543 105 N N 3.845 122.619 118.700 0.123 0.000 2.401 105 N HA 0.194 4.934 4.740 0.000 0.000 0.255 105 N C -2.404 173.176 175.510 0.117 0.000 1.110 105 N CA -1.345 51.781 53.050 0.126 0.000 0.949 105 N CB 1.130 39.721 38.487 0.173 0.000 1.110 105 N HN 0.211 nan 8.380 nan 0.000 0.490 106 P HA 0.054 nan 4.420 nan 0.000 0.270 106 P C -0.739 176.672 177.300 0.185 0.000 1.223 106 P CA -0.197 62.995 63.100 0.153 0.000 0.785 106 P CB 1.428 33.203 31.700 0.125 0.000 0.923 107 V N 1.974 122.050 119.914 0.270 0.000 3.049 107 V HA 0.360 4.480 4.120 0.000 0.000 0.309 107 V C -0.399 175.922 176.094 0.377 0.000 1.148 107 V CA -0.814 61.661 62.300 0.292 0.000 0.990 107 V CB 2.406 34.410 31.823 0.301 0.000 1.039 107 V HN 0.457 nan 8.190 nan 0.000 0.430 108 L N 3.391 124.802 121.223 0.313 0.000 2.346 108 L HA 0.950 5.290 4.340 0.000 0.000 0.274 108 L C -0.066 177.000 176.870 0.327 0.000 1.007 108 L CA -0.100 54.935 54.840 0.325 0.000 0.818 108 L CB 1.786 43.979 42.059 0.223 0.000 1.284 108 L HN 0.773 nan 8.230 nan 0.000 0.424 109 A N 6.304 129.344 122.820 0.367 0.000 2.431 109 A HA 0.611 4.931 4.320 0.000 0.000 0.318 109 A C -2.073 175.657 177.584 0.243 0.000 1.330 109 A CA -1.133 51.082 52.037 0.296 0.000 0.804 109 A CB 0.301 19.520 19.000 0.365 0.000 1.135 109 A HN 0.679 nan 8.150 nan 0.000 0.483 110 P HA -0.131 nan 4.420 nan 0.000 0.223 110 P C 0.973 178.366 177.300 0.156 0.000 1.151 110 P CA 0.881 64.098 63.100 0.195 0.000 0.787 110 P CB 0.304 32.129 31.700 0.207 0.000 0.788 111 R N -1.002 119.585 120.500 0.145 0.000 2.276 111 R HA 0.224 4.564 4.340 0.000 0.000 0.196 111 R C 1.018 177.385 176.300 0.110 0.000 0.961 111 R CA 0.074 56.240 56.100 0.111 0.000 1.024 111 R CB -0.109 30.243 30.300 0.087 0.000 0.940 111 R HN 0.265 nan 8.270 nan 0.000 0.480 112 L N 0.362 121.666 121.223 0.134 0.000 2.352 112 L HA 0.333 4.673 4.340 0.000 0.000 0.269 112 L C 0.379 177.305 176.870 0.093 0.000 1.034 112 L CA -0.734 54.185 54.840 0.132 0.000 0.806 112 L CB 1.795 43.957 42.059 0.172 0.000 1.244 112 L HN -0.003 nan 8.230 nan 0.000 0.447 113 T N -1.652 112.945 114.554 0.072 0.000 2.887 113 T HA 0.327 4.677 4.350 0.000 0.000 0.288 113 T C 0.540 175.246 174.700 0.011 0.000 1.021 113 T CA -0.767 61.356 62.100 0.037 0.000 1.000 113 T CB 1.896 70.788 68.868 0.040 0.000 1.034 113 T HN 0.388 nan 8.240 nan 0.000 0.467 114 L N 2.110 123.323 121.223 -0.017 0.000 2.012 114 L HA 0.035 4.375 4.340 0.000 0.000 0.210 114 L C 2.561 179.420 176.870 -0.019 0.000 1.073 114 L CA 1.857 56.672 54.840 -0.042 0.000 0.748 114 L CB -0.821 41.205 42.059 -0.054 0.000 0.891 114 L HN 0.801 nan 8.230 nan 0.000 0.431 115 K N -0.246 120.153 120.400 -0.001 0.000 2.074 115 K HA -0.259 4.061 4.320 0.000 0.000 0.209 115 K C 1.787 178.404 176.600 0.029 0.000 1.048 115 K CA 1.984 58.279 56.287 0.014 0.000 0.926 115 K CB -0.391 32.122 32.500 0.020 0.000 0.713 115 K HN 0.656 nan 8.250 nan 0.000 0.444 116 E N 1.216 121.436 120.200 0.033 0.000 2.418 116 E HA -0.137 4.213 4.350 0.000 0.000 0.197 116 E C 1.708 178.279 176.600 -0.049 0.000 1.026 116 E CA 0.607 57.036 56.400 0.049 0.000 0.862 116 E CB -0.179 29.580 29.700 0.098 0.000 0.799 116 E HN 0.304 nan 8.360 nan 0.000 0.518 117 L N 0.861 122.045 121.223 -0.065 0.000 2.209 117 L HA 0.056 4.396 4.340 0.000 0.000 0.207 117 L C 1.731 178.661 176.870 0.100 0.000 1.094 117 L CA 0.221 54.998 54.840 -0.105 0.000 0.790 117 L CB -0.334 41.678 42.059 -0.078 0.000 0.932 117 L HN 0.067 nan 8.230 nan 0.000 0.447 118 K N 0.933 121.378 120.400 0.076 0.000 2.485 118 K HA 0.028 4.348 4.320 0.000 0.000 0.277 118 K C 0.983 177.620 176.600 0.061 0.000 0.990 118 K CA 1.026 57.350 56.287 0.061 0.000 0.994 118 K CB 0.428 32.944 32.500 0.027 0.000 0.906 118 K HN 0.261 nan 8.250 nan 0.000 0.488 119 G N 2.475 111.274 108.800 -0.002 0.000 2.199 119 G HA2 -0.238 3.722 3.960 0.000 0.000 0.254 119 G HA3 -0.238 3.722 3.960 0.000 0.000 0.254 119 G C -0.164 174.617 174.900 -0.198 0.000 0.982 119 G CA 0.533 45.571 45.100 -0.104 0.000 0.632 119 G HN 0.801 nan 8.290 nan 0.000 0.529 120 H N 0.273 119.302 119.070 -0.068 0.000 2.530 120 H HA 0.801 5.357 4.556 -0.000 0.000 0.342 120 H C 0.613 175.925 175.328 -0.027 0.000 1.312 120 H CA 0.331 56.335 56.048 -0.073 0.000 1.376 120 H CB 1.360 31.006 29.762 -0.193 0.000 1.692 120 H HN 0.601 nan 8.280 nan 0.000 0.622 121 A N 0.905 123.816 122.820 0.151 0.000 2.355 121 A HA 0.516 4.836 4.320 0.000 0.000 0.324 121 A C -0.920 176.722 177.584 0.095 0.000 1.117 121 A CA -0.630 51.461 52.037 0.090 0.000 0.785 121 A CB 0.719 19.750 19.000 0.051 0.000 1.254 121 A HN 0.492 nan 8.150 nan 0.000 0.453 122 I N 2.162 122.772 120.570 0.067 0.000 2.321 122 I HA 0.351 4.521 4.170 0.000 0.000 0.291 122 I C -0.391 175.760 176.117 0.056 0.000 0.998 122 I CA -0.085 61.259 61.300 0.074 0.000 1.227 122 I CB 1.198 39.286 38.000 0.148 0.000 1.368 122 I HN 0.719 nan 8.210 nan 0.000 0.466 123 M N 7.747 127.386 119.600 0.066 0.000 2.383 123 M HA 0.570 5.050 4.480 0.000 0.000 0.325 123 M C -1.112 175.296 176.300 0.180 0.000 1.092 123 M CA -0.134 55.172 55.300 0.009 0.000 0.961 123 M CB 1.984 34.470 32.600 -0.191 0.000 1.672 123 M HN 0.321 nan 8.290 nan 0.000 0.438 124 I N 4.317 124.922 120.570 0.057 0.000 2.436 124 I HA 0.374 4.544 4.170 0.000 0.000 0.289 124 I C -0.390 175.724 176.117 -0.005 0.000 1.010 124 I CA -0.678 60.673 61.300 0.085 0.000 1.098 124 I CB 1.402 39.364 38.000 -0.063 0.000 1.266 124 I HN 0.627 nan 8.210 nan 0.000 0.434 125 H N 3.456 122.561 119.070 0.058 0.000 2.559 125 H HA 0.396 4.952 4.556 -0.000 0.000 0.343 125 H C 0.636 176.084 175.328 0.199 0.000 1.209 125 H CA -0.554 55.558 56.048 0.106 0.000 1.287 125 H CB 2.047 31.898 29.762 0.148 0.000 1.650 125 H HN 0.720 nan 8.280 nan 0.000 0.567 126 A N 1.886 124.877 122.820 0.285 0.000 1.897 126 A HA 0.061 4.381 4.320 0.000 0.000 0.215 126 A C 1.452 179.158 177.584 0.203 0.000 1.181 126 A CA 1.184 53.380 52.037 0.264 0.000 0.620 126 A CB -0.667 18.414 19.000 0.136 0.000 0.821 126 A HN 0.684 nan 8.150 nan 0.000 0.443 127 G N -1.715 107.167 108.800 0.138 0.000 2.543 127 G HA2 0.465 4.425 3.960 0.000 0.000 0.290 127 G HA3 0.465 4.425 3.960 0.000 0.000 0.290 127 G C 0.589 175.480 174.900 -0.015 0.000 1.310 127 G CA -0.034 45.080 45.100 0.023 0.000 1.025 127 G HN 0.580 nan 8.290 nan 0.000 0.502 128 G N -1.658 107.106 108.800 -0.061 0.000 2.666 128 G HA2 0.438 4.398 3.960 0.000 0.000 0.207 128 G HA3 0.438 4.398 3.960 0.000 0.000 0.207 128 G C -1.030 173.836 174.900 -0.057 0.000 1.481 128 G CA 0.078 45.139 45.100 -0.065 0.000 1.071 128 G HN 0.595 nan 8.290 nan 0.000 0.572 129 D N -0.807 119.538 120.400 -0.091 0.000 2.452 129 D HA 0.072 4.712 4.640 0.000 0.000 0.226 129 D C 0.002 176.117 176.300 -0.308 0.000 1.366 129 D CA -0.626 53.262 54.000 -0.187 0.000 0.986 129 D CB 0.450 41.116 40.800 -0.224 0.000 1.420 129 D HN 0.260 nan 8.370 nan 0.000 0.583 130 N N 2.450 121.031 118.700 -0.198 0.000 2.314 130 N HA -0.024 4.716 4.740 0.000 0.000 0.200 130 N C -0.322 175.070 175.510 -0.196 0.000 1.135 130 N CA 0.004 52.988 53.050 -0.111 0.000 0.835 130 N CB -0.663 37.811 38.487 -0.022 0.000 0.989 130 N HN 0.535 nan 8.380 nan 0.000 0.478 131 H N -1.056 117.884 119.070 -0.217 0.000 2.677 131 H HA -0.156 4.400 4.556 -0.000 0.000 0.321 131 H C -0.572 174.442 175.328 -0.524 0.000 1.171 131 H CA 1.150 56.842 56.048 -0.593 0.000 1.139 131 H CB -1.805 27.097 29.762 -1.432 0.000 1.515 131 H HN 0.493 nan 8.280 nan 0.000 0.423 132 S N -1.144 114.534 115.700 -0.036 0.000 2.587 132 S HA 0.248 4.718 4.470 0.000 0.000 0.269 132 S C -0.198 174.423 174.600 0.036 0.000 1.154 132 S CA -0.770 57.415 58.200 -0.025 0.000 0.824 132 S CB 1.554 64.731 63.200 -0.038 0.000 1.118 132 S HN 0.244 nan 8.310 nan 0.000 0.462 133 D N 1.422 121.820 120.400 -0.004 0.000 2.340 133 D HA 0.267 4.907 4.640 0.000 0.000 0.217 133 D C -0.247 176.031 176.300 -0.036 0.000 1.081 133 D CA 0.598 54.576 54.000 -0.037 0.000 0.842 133 D CB 0.202 40.977 40.800 -0.041 0.000 0.934 133 D HN 0.457 nan 8.370 nan 0.000 0.511 134 M N 0.637 120.224 119.600 -0.022 0.000 2.464 134 M HA 0.236 4.716 4.480 0.000 0.000 0.308 134 M C -1.947 174.346 176.300 -0.011 0.000 1.127 134 M CA -1.771 53.519 55.300 -0.015 0.000 0.913 134 M CB 3.180 35.778 32.600 -0.004 0.000 1.689 134 M HN -0.355 nan 8.290 nan 0.000 0.445 135 P HA 0.016 nan 4.420 nan 0.000 0.241 135 P C -0.396 176.890 177.300 -0.022 0.000 1.191 135 P CA 0.856 63.949 63.100 -0.012 0.000 0.771 135 P CB 0.504 32.200 31.700 -0.006 0.000 0.929 136 K N 0.264 120.644 120.400 -0.034 0.000 2.316 136 K HA 0.581 4.901 4.320 0.000 0.000 0.251 136 K C -0.481 176.074 176.600 -0.075 0.000 0.934 136 K CA -0.869 55.389 56.287 -0.047 0.000 0.802 136 K CB 2.165 34.638 32.500 -0.044 0.000 1.171 136 K HN -0.160 nan 8.250 nan 0.000 0.426 137 A N 3.057 125.826 122.820 -0.085 0.000 2.507 137 A HA 0.180 4.500 4.320 0.000 0.000 0.235 137 A C 0.509 177.962 177.584 -0.218 0.000 1.070 137 A CA 0.122 52.084 52.037 -0.126 0.000 0.768 137 A CB -0.390 18.544 19.000 -0.110 0.000 1.011 137 A HN 1.022 nan 8.150 nan 0.000 0.502 138 L N 0.293 121.310 121.223 -0.344 0.000 3.737 138 L HA -0.311 4.029 4.340 0.000 0.000 0.418 138 L C 1.343 177.764 176.870 -0.748 0.000 1.216 138 L CA 0.532 54.949 54.840 -0.704 0.000 0.915 138 L CB -2.342 39.374 42.059 -0.570 0.000 1.834 138 L HN 1.993 nan 8.230 nan 0.000 0.943 139 G N -1.307 107.224 108.800 -0.449 0.000 2.175 139 G HA2 -0.042 3.918 3.960 0.000 0.000 0.265 139 G HA3 -0.042 3.918 3.960 0.000 0.000 0.265 139 G C 1.161 175.975 174.900 -0.145 0.000 0.979 139 G CA 0.734 45.716 45.100 -0.197 0.000 0.663 139 G HN 1.998 nan 8.290 nan 0.000 0.533 140 G N -1.427 107.286 108.800 -0.145 0.000 2.143 140 G HA2 0.073 4.033 3.960 0.000 0.000 0.248 140 G HA3 0.073 4.033 3.960 0.000 0.000 0.248 140 G C 1.898 176.765 174.900 -0.055 0.000 0.991 140 G CA 1.138 46.188 45.100 -0.082 0.000 0.689 140 G HN 1.936 nan 8.290 nan 0.000 0.522 141 G N -0.105 108.641 108.800 -0.090 0.000 2.432 141 G HA2 0.383 4.343 3.960 0.000 0.000 0.219 141 G HA3 0.383 4.343 3.960 0.000 0.000 0.219 141 G C 1.964 176.939 174.900 0.125 0.000 1.135 141 G CA 1.726 46.803 45.100 -0.038 0.000 0.767 141 G HN 2.199 nan 8.290 nan 0.000 0.550 142 G N -0.042 108.821 108.800 0.104 0.000 2.547 142 G HA2 0.156 4.116 3.960 0.000 0.000 0.271 142 G HA3 0.156 4.116 3.960 0.000 0.000 0.271 142 G C 0.674 175.732 174.900 0.263 0.000 1.209 142 G CA 0.762 45.948 45.100 0.144 0.000 0.959 142 G HN 1.530 nan 8.290 nan 0.000 0.563 143 A N 0.128 123.042 122.820 0.157 0.000 2.448 143 A HA 0.558 4.878 4.320 0.000 0.000 0.239 143 A C 0.948 178.555 177.584 0.039 0.000 1.080 143 A CA 1.075 53.169 52.037 0.095 0.000 0.779 143 A CB 0.106 19.132 19.000 0.042 0.000 1.026 143 A HN 0.842 nan 8.150 nan 0.000 0.499 144 R N 0.430 120.860 120.500 -0.116 0.000 2.265 144 R HA 0.364 4.704 4.340 0.000 0.000 0.319 144 R C 0.762 176.962 176.300 -0.167 0.000 1.006 144 R CA 0.022 55.933 56.100 -0.315 0.000 0.880 144 R CB 1.163 31.253 30.300 -0.350 0.000 1.077 144 R HN 0.635 nan 8.270 nan 0.000 0.454 145 V N -0.850 118.972 119.914 -0.153 0.000 3.379 145 V HA 0.480 4.600 4.120 0.000 0.000 0.249 145 V C 0.507 176.530 176.094 -0.119 0.000 1.184 145 V CA 0.426 62.660 62.300 -0.109 0.000 1.106 145 V CB 0.463 32.230 31.823 -0.094 0.000 0.826 145 V HN 0.626 nan 8.190 nan 0.000 0.465 146 A N -0.989 121.751 122.820 -0.133 0.000 2.515 146 A HA 0.845 5.165 4.320 0.000 0.000 0.298 146 A C -1.130 176.400 177.584 -0.091 0.000 1.059 146 A CA 0.004 51.978 52.037 -0.105 0.000 0.698 146 A CB 1.879 20.813 19.000 -0.110 0.000 1.289 146 A HN 0.753 nan 8.150 nan 0.000 0.404 147 c N 0.506 119.067 118.600 -0.065 0.000 3.170 147 c HA 0.964 5.534 4.570 0.000 0.000 0.319 147 c C -0.057 174.022 174.090 -0.018 0.000 1.260 147 c CA 0.630 56.927 56.329 -0.053 0.000 1.374 147 c CB 1.259 43.713 42.510 -0.094 0.000 1.739 147 c HN 1.974 nan 8.230 nan 0.000 0.479 148 G N 2.179 110.982 108.800 0.005 0.000 2.742 148 G HA2 0.592 4.552 3.960 0.000 0.000 0.296 148 G HA3 0.592 4.552 3.960 0.000 0.000 0.296 148 G C -1.890 173.027 174.900 0.028 0.000 1.436 148 G CA -0.296 44.816 45.100 0.020 0.000 0.928 148 G HN 0.933 nan 8.290 nan 0.000 0.520 149 V N 2.523 122.449 119.914 0.021 0.000 2.383 149 V HA 0.322 4.442 4.120 0.000 0.000 0.275 149 V C 0.513 176.625 176.094 0.030 0.000 1.036 149 V CA -0.556 61.757 62.300 0.022 0.000 0.889 149 V CB 1.227 33.053 31.823 0.005 0.000 0.985 149 V HN 0.605 nan 8.190 nan 0.000 0.459 150 I N 5.617 126.213 120.570 0.043 0.000 2.494 150 I HA 0.121 4.291 4.170 0.000 0.000 0.289 150 I C 0.751 176.882 176.117 0.023 0.000 1.106 150 I CA 0.333 61.658 61.300 0.041 0.000 1.369 150 I CB 0.072 38.105 38.000 0.054 0.000 1.410 150 I HN 0.689 nan 8.210 nan 0.000 0.523 151 Q N 0.000 119.809 119.800 0.015 0.000 2.315 151 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 151 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 151 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 151 Q HN 0.000 nan 8.270 nan 0.000 0.481