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 1fqv_1_D DATA FIRST_RESID 2 DATA SEQUENCE PSIKLQSSDG EIFEVDVEIA KQSVTIKTML EDLGMXXXXX XDPVPLPNVN DATA SEQUENCE AAILKKVIQW CTHHKDDXXX XXXXXXXXXX XXXIPVWDQE FLKVDQGTLF DATA SEQUENCE ELILAANYLD IKGLLDVTCK TVANMIKGKT PEEIRKTFNI KNDFTEEEEA DATA SEQUENCE QVRKENQWC 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 0.000 177.307 177.300 0.012 0.000 1.155 2 P CA 0.000 63.104 63.100 0.007 0.000 0.800 2 P CB 0.000 31.703 31.700 0.005 0.000 0.726 3 S N -0.319 115.391 115.700 0.017 0.000 2.607 3 S HA 0.841 5.311 4.470 -0.001 0.000 0.303 3 S C -1.346 173.271 174.600 0.029 0.000 1.086 3 S CA -0.415 57.800 58.200 0.025 0.000 0.995 3 S CB 0.876 64.092 63.200 0.027 0.000 1.084 3 S HN 0.364 nan 8.310 nan 0.000 0.507 4 I N 2.338 122.931 120.570 0.039 0.000 2.841 4 I HA 0.390 4.559 4.170 -0.001 0.000 0.298 4 I C -0.922 175.232 176.117 0.061 0.000 1.304 4 I CA -0.635 60.691 61.300 0.043 0.000 1.019 4 I CB 2.394 40.418 38.000 0.039 0.000 1.282 4 I HN 0.695 nan 8.210 nan 0.000 0.432 5 K N 5.313 125.750 120.400 0.062 0.000 2.206 5 K HA 0.723 5.043 4.320 -0.001 0.000 0.264 5 K C -1.067 175.593 176.600 0.099 0.000 0.967 5 K CA -0.648 55.689 56.287 0.082 0.000 0.844 5 K CB 2.263 34.799 32.500 0.060 0.000 1.099 5 K HN 0.378 nan 8.250 nan 0.000 0.441 6 L N 2.353 123.667 121.223 0.152 0.000 2.325 6 L HA 0.379 4.719 4.340 -0.001 0.000 0.278 6 L C -0.292 176.706 176.870 0.215 0.000 1.023 6 L CA -0.721 54.223 54.840 0.173 0.000 0.811 6 L CB 1.777 43.950 42.059 0.189 0.000 1.249 6 L HN 0.542 nan 8.230 nan 0.000 0.431 7 Q N 2.126 122.030 119.800 0.172 0.000 2.357 7 Q HA 0.324 4.663 4.340 -0.001 0.000 0.266 7 Q C -0.530 175.576 176.000 0.177 0.000 1.021 7 Q CA -0.594 55.302 55.803 0.154 0.000 0.784 7 Q CB 1.803 30.597 28.738 0.093 0.000 1.243 7 Q HN 0.790 nan 8.270 nan 0.000 0.465 8 S N 1.531 117.367 115.700 0.227 0.000 2.576 8 S HA 0.004 4.473 4.470 -0.001 0.000 0.272 8 S C 1.205 175.882 174.600 0.127 0.000 1.352 8 S CA 0.066 58.393 58.200 0.211 0.000 1.021 8 S CB 1.206 64.579 63.200 0.288 0.000 0.887 8 S HN 0.774 nan 8.310 nan 0.000 0.542 9 S N -0.195 115.566 115.700 0.101 0.000 2.500 9 S HA -0.119 4.350 4.470 -0.001 0.000 0.239 9 S C 0.492 175.122 174.600 0.049 0.000 0.989 9 S CA 0.817 59.052 58.200 0.058 0.000 0.951 9 S CB -0.742 62.474 63.200 0.026 0.000 0.759 9 S HN 0.910 nan 8.310 nan 0.000 0.523 10 D N -1.278 119.160 120.400 0.064 0.000 2.720 10 D HA 0.435 5.074 4.640 -0.001 0.000 0.285 10 D C 1.079 177.403 176.300 0.039 0.000 1.359 10 D CA 0.035 54.063 54.000 0.046 0.000 0.818 10 D CB -0.007 40.820 40.800 0.045 0.000 1.108 10 D HN 0.387 nan 8.370 nan 0.000 0.474 11 G N 0.458 109.282 108.800 0.040 0.000 2.475 11 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.209 11 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.209 11 G C 0.117 175.010 174.900 -0.012 0.000 1.127 11 G CA -0.338 44.771 45.100 0.015 0.000 0.681 11 G HN 0.362 nan 8.290 nan 0.000 0.517 12 E N 0.810 120.992 120.200 -0.030 0.000 2.442 12 E HA 0.358 4.708 4.350 -0.001 0.000 0.262 12 E C -0.121 176.361 176.600 -0.195 0.000 1.004 12 E CA 0.551 56.837 56.400 -0.189 0.000 0.928 12 E CB 0.777 30.271 29.700 -0.343 0.000 0.937 12 E HN 0.454 nan 8.360 nan 0.000 0.446 13 I N 3.821 124.194 120.570 -0.328 0.000 2.410 13 I HA 0.254 4.423 4.170 -0.001 0.000 0.286 13 I C -0.814 175.134 176.117 -0.282 0.000 1.009 13 I CA -0.554 60.649 61.300 -0.161 0.000 1.111 13 I CB 0.596 38.553 38.000 -0.071 0.000 1.262 13 I HN 0.280 nan 8.210 nan 0.000 0.443 14 F N 3.831 123.808 119.950 0.044 0.000 2.469 14 F HA 0.431 4.957 4.527 -0.001 0.000 0.332 14 F C 0.464 176.289 175.800 0.042 0.000 1.103 14 F CA -0.780 57.249 58.000 0.047 0.000 0.979 14 F CB 1.326 40.361 39.000 0.059 0.000 1.137 14 F HN 0.340 nan 8.300 nan 0.000 0.463 15 E N 2.873 123.197 120.200 0.207 0.000 2.055 15 E HA 0.436 4.785 4.350 -0.001 0.000 0.274 15 E C -0.759 175.916 176.600 0.126 0.000 0.949 15 E CA -0.632 55.846 56.400 0.130 0.000 0.775 15 E CB 1.665 31.413 29.700 0.080 0.000 1.097 15 E HN 0.501 nan 8.360 nan 0.000 0.404 16 V N -0.144 119.835 119.914 0.110 0.000 2.975 16 V HA 0.410 4.529 4.120 -0.001 0.000 0.318 16 V C 0.174 176.299 176.094 0.052 0.000 1.077 16 V CA -1.062 61.286 62.300 0.080 0.000 1.000 16 V CB 1.947 33.812 31.823 0.071 0.000 1.066 16 V HN 0.513 nan 8.190 nan 0.000 0.452 17 D N 1.027 121.449 120.400 0.035 0.000 2.389 17 D HA 0.087 4.726 4.640 -0.001 0.000 0.247 17 D C 1.378 177.689 176.300 0.019 0.000 1.128 17 D CA 0.459 54.472 54.000 0.021 0.000 0.884 17 D CB 2.067 42.871 40.800 0.007 0.000 1.194 17 D HN 0.812 nan 8.370 nan 0.000 0.441 18 V N 2.373 122.297 119.914 0.016 0.000 2.380 18 V HA -0.241 3.878 4.120 -0.001 0.000 0.251 18 V C 1.938 178.037 176.094 0.008 0.000 1.063 18 V CA 2.027 64.335 62.300 0.013 0.000 1.055 18 V CB -0.695 31.134 31.823 0.010 0.000 0.657 18 V HN 0.524 nan 8.190 nan 0.000 0.455 19 E N 0.576 120.777 120.200 0.002 0.000 2.208 19 E HA 0.000 4.349 4.350 -0.001 0.000 0.193 19 E C 1.868 178.467 176.600 -0.003 0.000 0.988 19 E CA 1.545 57.942 56.400 -0.004 0.000 0.828 19 E CB -0.353 29.339 29.700 -0.013 0.000 0.763 19 E HN 0.767 nan 8.360 nan 0.000 0.478 20 I N -0.365 120.206 120.570 0.001 0.000 2.480 20 I HA -0.065 4.104 4.170 -0.001 0.000 0.251 20 I C 2.169 178.301 176.117 0.025 0.000 1.124 20 I CA 0.750 62.055 61.300 0.008 0.000 1.444 20 I CB -0.213 37.791 38.000 0.006 0.000 1.098 20 I HN 0.120 nan 8.210 nan 0.000 0.428 21 A N 0.831 123.665 122.820 0.023 0.000 1.929 21 A HA -0.187 4.132 4.320 -0.001 0.000 0.216 21 A C 2.343 179.935 177.584 0.014 0.000 1.176 21 A CA 1.199 53.250 52.037 0.024 0.000 0.628 21 A CB -0.368 18.648 19.000 0.026 0.000 0.816 21 A HN 0.191 nan 8.150 nan 0.000 0.444 22 K N 0.469 120.875 120.400 0.010 0.000 2.280 22 K HA -0.157 4.162 4.320 -0.001 0.000 0.202 22 K C 1.656 178.260 176.600 0.007 0.000 1.047 22 K CA 1.497 57.786 56.287 0.004 0.000 0.942 22 K CB -0.361 32.140 32.500 0.002 0.000 0.739 22 K HN 0.669 nan 8.250 nan 0.000 0.457 23 Q N 0.267 120.079 119.800 0.020 0.000 2.368 23 Q HA -0.068 4.271 4.340 -0.001 0.000 0.210 23 Q C 0.420 176.439 176.000 0.031 0.000 0.982 23 Q CA 0.609 56.434 55.803 0.037 0.000 0.884 23 Q CB 0.002 28.782 28.738 0.070 0.000 0.933 23 Q HN 0.077 nan 8.270 nan 0.000 0.460 24 S N -0.202 115.503 115.700 0.009 0.000 2.410 24 S HA 0.179 4.648 4.470 -0.001 0.000 0.304 24 S C 1.077 175.651 174.600 -0.044 0.000 1.095 24 S CA -0.618 57.568 58.200 -0.024 0.000 1.089 24 S CB 1.223 64.397 63.200 -0.045 0.000 0.968 24 S HN 0.047 nan 8.310 nan 0.000 0.480 25 V N 5.400 125.285 119.914 -0.048 0.000 2.392 25 V HA -0.159 3.961 4.120 -0.001 0.000 0.249 25 V C 2.555 178.606 176.094 -0.071 0.000 1.059 25 V CA 2.525 64.796 62.300 -0.048 0.000 1.051 25 V CB -1.226 30.571 31.823 -0.044 0.000 0.658 25 V HN 0.878 nan 8.190 nan 0.000 0.455 26 T N 0.239 114.721 114.554 -0.120 0.000 2.643 26 T HA -0.097 4.252 4.350 -0.001 0.000 0.264 26 T C 1.814 176.437 174.700 -0.129 0.000 1.045 26 T CA 1.796 63.794 62.100 -0.170 0.000 1.155 26 T CB -0.284 68.370 68.868 -0.356 0.000 0.863 26 T HN 0.349 nan 8.240 nan 0.000 0.420 27 I N 0.888 121.386 120.570 -0.120 0.000 2.454 27 I HA -0.149 4.021 4.170 -0.001 0.000 0.254 27 I C 2.556 178.652 176.117 -0.034 0.000 1.156 27 I CA 1.122 62.384 61.300 -0.064 0.000 1.433 27 I CB -0.316 37.659 38.000 -0.041 0.000 1.082 27 I HN 0.238 nan 8.210 nan 0.000 0.432 28 K N 0.644 121.023 120.400 -0.036 0.000 2.007 28 K HA -0.200 4.120 4.320 -0.001 0.000 0.206 28 K C 2.258 178.847 176.600 -0.018 0.000 1.047 28 K CA 1.924 58.199 56.287 -0.020 0.000 0.937 28 K CB -0.221 32.268 32.500 -0.019 0.000 0.718 28 K HN 0.098 nan 8.250 nan 0.000 0.438 29 T N 0.673 115.212 114.554 -0.025 0.000 2.759 29 T HA -0.163 4.186 4.350 -0.001 0.000 0.269 29 T C 1.874 176.568 174.700 -0.010 0.000 1.042 29 T CA 1.729 63.818 62.100 -0.017 0.000 1.140 29 T CB -0.106 68.749 68.868 -0.022 0.000 0.864 29 T HN 0.232 nan 8.240 nan 0.000 0.455 30 M N 0.220 119.813 119.600 -0.012 0.000 2.077 30 M HA 0.056 4.535 4.480 -0.001 0.000 0.261 30 M C 2.249 178.551 176.300 0.004 0.000 1.070 30 M CA 1.500 56.800 55.300 -0.001 0.000 1.125 30 M CB -0.536 32.065 32.600 0.002 0.000 1.339 30 M HN 0.209 nan 8.290 nan 0.000 0.409 31 L N -0.115 121.109 121.223 0.003 0.000 2.651 31 L HA -0.189 4.151 4.340 -0.001 0.000 0.236 31 L C 1.635 178.508 176.870 0.005 0.000 1.173 31 L CA 0.824 55.668 54.840 0.007 0.000 0.843 31 L CB -0.549 41.514 42.059 0.007 0.000 0.964 31 L HN 0.423 nan 8.230 nan 0.000 0.454 32 E N -0.599 119.603 120.200 0.002 0.000 2.625 32 E HA -0.030 4.319 4.350 -0.001 0.000 0.185 32 E C 0.769 177.371 176.600 0.003 0.000 1.085 32 E CA 0.036 56.438 56.400 0.002 0.000 1.137 32 E CB 0.020 29.719 29.700 -0.001 0.000 1.687 32 E HN 0.230 nan 8.360 nan 0.000 0.512 33 D N 0.547 120.949 120.400 0.002 0.000 2.417 33 D HA -0.048 4.591 4.640 -0.001 0.000 0.240 33 D C 0.915 177.219 176.300 0.007 0.000 1.062 33 D CA 0.884 54.886 54.000 0.004 0.000 0.959 33 D CB 0.147 40.949 40.800 0.003 0.000 0.877 33 D HN 0.098 nan 8.370 nan 0.000 0.528 34 L N -2.821 118.407 121.223 0.008 0.000 3.712 34 L HA 0.200 4.539 4.340 -0.001 0.000 0.357 34 L C 1.091 177.969 176.870 0.012 0.000 1.071 34 L CA 0.020 54.867 54.840 0.011 0.000 1.346 34 L CB 0.274 42.342 42.059 0.014 0.000 1.923 34 L HN 0.002 nan 8.230 nan 0.000 0.621 35 G N 2.470 111.276 108.800 0.011 0.000 2.372 35 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.290 35 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.290 35 G C -0.083 174.825 174.900 0.014 0.000 0.965 35 G CA 0.705 45.812 45.100 0.011 0.000 1.263 35 G HN 0.217 nan 8.290 nan 0.000 0.498 44 P HA 0.199 nan 4.420 nan 0.000 0.256 44 P C -0.731 176.600 177.300 0.052 0.000 1.688 44 P CA 0.067 63.194 63.100 0.045 0.000 1.162 44 P CB 0.355 32.077 31.700 0.037 0.000 1.870 45 V N 5.813 125.762 119.914 0.058 0.000 2.506 45 V HA -0.046 4.074 4.120 -0.001 0.000 0.296 45 V C -1.795 174.345 176.094 0.077 0.000 1.004 45 V CA -0.748 61.587 62.300 0.060 0.000 1.150 45 V CB -0.542 31.314 31.823 0.056 0.000 0.911 45 V HN 0.395 nan 8.190 nan 0.000 0.476 46 P HA 0.271 nan 4.420 nan 0.000 0.276 46 P C -0.343 177.033 177.300 0.127 0.000 1.264 46 P CA 0.050 63.203 63.100 0.088 0.000 0.769 46 P CB 0.328 32.071 31.700 0.071 0.000 0.840 47 L N 6.704 128.016 121.223 0.148 0.000 2.679 47 L HA 0.273 4.613 4.340 -0.001 0.000 0.238 47 L C -1.290 175.677 176.870 0.162 0.000 1.330 47 L CA -1.521 53.456 54.840 0.227 0.000 0.935 47 L CB 1.439 43.634 42.059 0.227 0.000 1.243 47 L HN 0.259 nan 8.230 nan 0.000 0.484 48 P HA -0.131 nan 4.420 nan 0.000 0.225 48 P C 0.449 177.684 177.300 -0.109 0.000 1.148 48 P CA 1.121 64.222 63.100 0.001 0.000 0.779 48 P CB 0.355 32.054 31.700 -0.002 0.000 0.780 49 N N -0.439 118.089 118.700 -0.286 0.000 2.230 49 N HA 0.105 4.844 4.740 -0.001 0.000 0.202 49 N C -0.196 175.178 175.510 -0.227 0.000 1.119 49 N CA 0.215 52.969 53.050 -0.492 0.000 0.851 49 N CB 1.235 38.921 38.487 -1.336 0.000 0.990 49 N HN 0.076 nan 8.380 nan 0.000 0.497 50 V N 2.392 122.299 119.914 -0.012 0.000 2.525 50 V HA 0.195 4.314 4.120 -0.001 0.000 0.299 50 V C 0.188 176.332 176.094 0.083 0.000 1.034 50 V CA -1.338 61.008 62.300 0.076 0.000 0.863 50 V CB 1.943 33.868 31.823 0.171 0.000 0.999 50 V HN 0.218 nan 8.190 nan 0.000 0.423 51 N N 4.317 123.060 118.700 0.070 0.000 2.327 51 N HA 0.287 5.027 4.740 -0.001 0.000 0.257 51 N C 1.220 176.813 175.510 0.138 0.000 1.281 51 N CA 0.197 53.302 53.050 0.091 0.000 0.942 51 N CB 1.785 40.313 38.487 0.069 0.000 1.199 51 N HN 0.565 nan 8.380 nan 0.000 0.532 52 A N 0.024 122.956 122.820 0.187 0.000 1.969 52 A HA 0.046 4.365 4.320 -0.001 0.000 0.218 52 A C 2.259 180.000 177.584 0.262 0.000 1.169 52 A CA 1.901 54.138 52.037 0.332 0.000 0.635 52 A CB -1.113 18.064 19.000 0.297 0.000 0.810 52 A HN 0.859 nan 8.150 nan 0.000 0.445 53 A N 0.131 123.038 122.820 0.145 0.000 1.854 53 A HA 0.010 4.329 4.320 -0.001 0.000 0.214 53 A C 1.993 179.604 177.584 0.044 0.000 1.192 53 A CA 1.522 53.615 52.037 0.093 0.000 0.611 53 A CB -0.444 18.591 19.000 0.058 0.000 0.832 53 A HN 0.368 nan 8.150 nan 0.000 0.442 54 I N -0.081 120.510 120.570 0.034 0.000 2.163 54 I HA -0.193 3.976 4.170 -0.001 0.000 0.240 54 I C 2.518 178.635 176.117 -0.001 0.000 1.081 54 I CA 1.039 62.349 61.300 0.016 0.000 1.353 54 I CB -1.397 36.620 38.000 0.028 0.000 1.054 54 I HN 0.338 nan 8.210 nan 0.000 0.407 55 L N 0.765 121.967 121.223 -0.034 0.000 2.043 55 L HA -0.281 4.058 4.340 -0.001 0.000 0.212 55 L C 2.665 179.346 176.870 -0.314 0.000 1.075 55 L CA 1.710 56.462 54.840 -0.146 0.000 0.752 55 L CB -0.327 41.623 42.059 -0.183 0.000 0.891 55 L HN 0.263 nan 8.230 nan 0.000 0.432 56 K N -0.450 119.711 120.400 -0.399 0.000 2.152 56 K HA -0.207 4.112 4.320 -0.001 0.000 0.206 56 K C 2.054 178.645 176.600 -0.015 0.000 1.048 56 K CA 1.129 57.211 56.287 -0.342 0.000 0.933 56 K CB 0.174 32.651 32.500 -0.038 0.000 0.721 56 K HN 0.212 nan 8.250 nan 0.000 0.447 57 K N 0.247 120.691 120.400 0.073 0.000 2.044 57 K HA -0.048 4.271 4.320 -0.001 0.000 0.204 57 K C 2.136 179.009 176.600 0.456 0.000 1.049 57 K CA 0.953 57.415 56.287 0.292 0.000 0.945 57 K CB -0.421 32.147 32.500 0.112 0.000 0.724 57 K HN 0.014 nan 8.250 nan 0.000 0.440 58 V N 2.300 122.365 119.914 0.251 0.000 2.332 58 V HA -0.241 3.878 4.120 -0.001 0.000 0.248 58 V C 2.390 178.623 176.094 0.233 0.000 1.055 58 V CA 1.601 64.044 62.300 0.239 0.000 1.038 58 V CB -0.483 31.400 31.823 0.101 0.000 0.651 58 V HN 0.209 nan 8.190 nan 0.000 0.450 59 I N -0.452 120.181 120.570 0.106 0.000 2.252 59 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 59 I C 2.649 178.852 176.117 0.143 0.000 1.102 59 I CA 1.770 63.115 61.300 0.074 0.000 1.385 59 I CB -0.408 37.565 38.000 -0.046 0.000 1.064 59 I HN 0.389 nan 8.210 nan 0.000 0.414 60 Q N 0.421 120.351 119.800 0.216 0.000 2.020 60 Q HA -0.286 4.054 4.340 -0.001 0.000 0.202 60 Q C 2.229 178.384 176.000 0.257 0.000 0.982 60 Q CA 2.244 58.213 55.803 0.278 0.000 0.838 60 Q CB -0.304 28.698 28.738 0.439 0.000 0.899 60 Q HN 0.545 nan 8.270 nan 0.000 0.423 61 W N 0.422 121.760 121.300 0.063 0.000 2.355 61 W HA -0.237 4.422 4.660 -0.001 0.000 0.309 61 W C 2.239 178.823 176.519 0.109 0.000 1.206 61 W CA 1.523 58.831 57.345 -0.062 0.000 1.284 61 W CB -0.551 28.762 29.460 -0.244 0.000 1.145 61 W HN 0.260 nan 8.180 nan 0.000 0.502 62 C N -0.216 119.251 119.300 0.279 0.000 2.435 62 C HA -0.141 4.318 4.460 -0.001 0.000 0.279 62 C C 2.568 177.511 174.990 -0.078 0.000 1.321 62 C CA 1.748 60.830 59.018 0.107 0.000 1.752 62 C CB -1.426 26.430 27.740 0.193 0.000 1.959 62 C HN 0.381 nan 8.230 nan 0.000 0.500 63 T N -0.856 113.660 114.554 -0.063 0.000 2.812 63 T HA -0.169 4.181 4.350 -0.001 0.000 0.264 63 T C 1.646 176.180 174.700 -0.276 0.000 1.042 63 T CA 1.757 63.788 62.100 -0.116 0.000 1.140 63 T CB -0.439 68.404 68.868 -0.042 0.000 0.870 63 T HN 0.673 nan 8.240 nan 0.000 0.445 64 H N 1.076 119.816 119.070 -0.550 0.000 2.352 64 H HA -0.067 4.488 4.556 -0.001 0.000 0.299 64 H C 0.929 175.645 175.328 -1.020 0.000 1.097 64 H CA 1.571 57.027 56.048 -0.987 0.000 1.311 64 H CB -0.166 28.523 29.762 -1.788 0.000 1.377 64 H HN 0.473 nan 8.280 nan 0.000 0.504 65 H N 0.109 118.743 119.070 -0.728 0.000 2.577 65 H HA 0.135 4.691 4.556 -0.001 0.000 0.306 65 H C 1.559 176.639 175.328 -0.414 0.000 1.109 65 H CA -0.057 55.589 56.048 -0.669 0.000 1.063 65 H CB 0.280 29.492 29.762 -0.918 0.000 1.535 65 H HN 0.499 nan 8.280 nan 0.000 0.532 66 K N -0.334 119.901 120.400 -0.275 0.000 2.147 66 K HA -0.132 4.187 4.320 -0.001 0.000 0.205 66 K C 0.301 176.819 176.600 -0.136 0.000 1.049 66 K CA 1.706 57.894 56.287 -0.165 0.000 0.936 66 K CB 0.253 32.664 32.500 -0.148 0.000 0.722 66 K HN 0.158 nan 8.250 nan 0.000 0.446 67 D N 1.071 121.368 120.400 -0.172 0.000 2.301 67 D HA 0.013 4.652 4.640 -0.001 0.000 0.206 67 D C 0.017 176.252 176.300 -0.109 0.000 0.979 67 D CA 0.435 54.356 54.000 -0.131 0.000 0.874 67 D CB -0.189 40.522 40.800 -0.149 0.000 0.968 67 D HN 0.259 nan 8.370 nan 0.000 0.510 86 P HA 0.110 nan 4.420 nan 0.000 0.268 86 P C 0.928 178.367 177.300 0.231 0.000 1.208 86 P CA -0.374 62.862 63.100 0.227 0.000 0.777 86 P CB 0.909 32.791 31.700 0.305 0.000 0.875 87 V N 0.747 120.781 119.914 0.200 0.000 2.332 87 V HA -0.219 3.901 4.120 -0.001 0.000 0.248 87 V C 1.803 178.012 176.094 0.193 0.000 1.055 87 V CA 1.735 64.135 62.300 0.167 0.000 1.038 87 V CB -1.175 30.730 31.823 0.136 0.000 0.651 87 V HN 0.737 nan 8.190 nan 0.000 0.450 88 W N 1.275 122.612 121.300 0.061 0.000 2.363 88 W HA -0.160 4.499 4.660 -0.001 0.000 0.296 88 W C 1.975 178.535 176.519 0.069 0.000 1.212 88 W CA 1.764 59.104 57.345 -0.008 0.000 1.260 88 W CB -0.105 29.248 29.460 -0.179 0.000 1.131 88 W HN 0.311 nan 8.180 nan 0.000 0.530 89 D N -0.499 120.159 120.400 0.430 0.000 2.224 89 D HA -0.165 4.474 4.640 -0.001 0.000 0.205 89 D C 2.073 178.521 176.300 0.247 0.000 0.965 89 D CA 1.288 55.548 54.000 0.433 0.000 0.852 89 D CB -0.471 40.678 40.800 0.583 0.000 0.947 89 D HN 0.370 nan 8.370 nan 0.000 0.494 90 Q N 0.140 120.036 119.800 0.160 0.000 2.020 90 Q HA -0.157 4.183 4.340 -0.001 0.000 0.198 90 Q C 2.063 178.073 176.000 0.016 0.000 0.974 90 Q CA 1.392 57.249 55.803 0.091 0.000 0.829 90 Q CB -0.115 28.670 28.738 0.079 0.000 0.894 90 Q HN 0.354 nan 8.270 nan 0.000 0.433 91 E N 0.718 120.894 120.200 -0.041 0.000 2.110 91 E HA -0.222 4.128 4.350 -0.001 0.000 0.193 91 E C 1.615 178.103 176.600 -0.187 0.000 0.988 91 E CA 1.193 57.521 56.400 -0.120 0.000 0.804 91 E CB -0.754 28.852 29.700 -0.156 0.000 0.745 91 E HN 0.344 nan 8.360 nan 0.000 0.458 92 F N 1.320 120.993 119.950 -0.463 0.000 2.134 92 F HA 0.055 4.581 4.527 -0.001 0.000 0.299 92 F C 1.492 177.163 175.800 -0.215 0.000 1.097 92 F CA 1.284 58.985 58.000 -0.499 0.000 1.264 92 F CB 0.057 38.652 39.000 -0.675 0.000 1.001 92 F HN 0.006 nan 8.300 nan 0.000 0.479 93 L N 0.810 121.972 121.223 -0.102 0.000 2.688 93 L HA 0.121 4.460 4.340 -0.001 0.000 0.234 93 L C 0.580 177.379 176.870 -0.118 0.000 1.192 93 L CA -0.038 54.710 54.840 -0.153 0.000 0.984 93 L CB -0.512 41.557 42.059 0.016 0.000 1.232 93 L HN -0.162 nan 8.230 nan 0.000 0.465 94 K N 2.345 122.664 120.400 -0.135 0.000 2.502 94 K HA 0.233 4.552 4.320 -0.001 0.000 0.244 94 K C -0.514 176.020 176.600 -0.110 0.000 1.249 94 K CA -0.027 56.204 56.287 -0.093 0.000 1.193 94 K CB -0.221 32.230 32.500 -0.081 0.000 1.674 94 K HN 0.125 nan 8.250 nan 0.000 0.302 95 V N -1.203 118.646 119.914 -0.108 0.000 3.155 95 V HA 0.540 4.660 4.120 -0.001 0.000 0.313 95 V C -0.309 175.754 176.094 -0.051 0.000 1.162 95 V CA -1.300 60.941 62.300 -0.098 0.000 1.048 95 V CB 1.588 33.326 31.823 -0.142 0.000 1.092 95 V HN 0.394 nan 8.190 nan 0.000 0.447 96 D N 0.520 120.897 120.400 -0.039 0.000 2.368 96 D HA 0.100 4.739 4.640 -0.001 0.000 0.240 96 D C 0.926 177.236 176.300 0.016 0.000 1.169 96 D CA -0.032 53.960 54.000 -0.015 0.000 0.906 96 D CB 0.777 41.567 40.800 -0.017 0.000 1.187 96 D HN 0.693 nan 8.370 nan 0.000 0.435 97 Q N 0.985 120.809 119.800 0.040 0.000 2.173 97 Q HA -0.161 4.178 4.340 -0.001 0.000 0.208 97 Q C 2.051 178.121 176.000 0.116 0.000 0.989 97 Q CA 1.815 57.682 55.803 0.107 0.000 0.872 97 Q CB -0.443 28.369 28.738 0.124 0.000 0.909 97 Q HN 0.802 nan 8.270 nan 0.000 0.420 98 G N 0.412 109.245 108.800 0.056 0.000 2.433 98 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.216 98 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.216 98 G C 1.397 176.356 174.900 0.099 0.000 1.186 98 G CA 1.367 46.497 45.100 0.050 0.000 0.779 98 G HN 0.276 nan 8.290 nan 0.000 0.543 99 T N 1.124 115.705 114.554 0.045 0.000 2.684 99 T HA -0.142 4.207 4.350 -0.001 0.000 0.267 99 T C 2.262 176.975 174.700 0.021 0.000 1.036 99 T CA 1.263 63.372 62.100 0.016 0.000 1.148 99 T CB -0.301 68.539 68.868 -0.046 0.000 0.863 99 T HN 0.112 nan 8.240 nan 0.000 0.436 100 L N 0.648 121.887 121.223 0.027 0.000 2.079 100 L HA 0.013 4.353 4.340 -0.001 0.000 0.210 100 L C 2.008 178.905 176.870 0.044 0.000 1.081 100 L CA 1.597 56.447 54.840 0.015 0.000 0.752 100 L CB -0.816 41.270 42.059 0.044 0.000 0.896 100 L HN 0.270 nan 8.230 nan 0.000 0.433 101 F N 0.110 120.043 119.950 -0.029 0.000 2.186 101 F HA -0.162 4.365 4.527 -0.001 0.000 0.299 101 F C 2.321 178.098 175.800 -0.038 0.000 1.090 101 F CA 1.589 59.567 58.000 -0.037 0.000 1.307 101 F CB -0.119 38.868 39.000 -0.022 0.000 1.019 101 F HN 0.139 nan 8.300 nan 0.000 0.489 102 E N 0.690 121.007 120.200 0.195 0.000 2.072 102 E HA -0.172 4.177 4.350 -0.001 0.000 0.191 102 E C 2.494 179.078 176.600 -0.026 0.000 0.985 102 E CA 1.215 57.674 56.400 0.097 0.000 0.801 102 E CB -0.755 29.007 29.700 0.104 0.000 0.750 102 E HN 0.464 nan 8.360 nan 0.000 0.452 103 L N 0.645 121.844 121.223 -0.041 0.000 2.017 103 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 103 L C 2.578 179.381 176.870 -0.112 0.000 1.073 103 L CA 0.979 55.780 54.840 -0.066 0.000 0.745 103 L CB -0.397 41.616 42.059 -0.077 0.000 0.894 103 L HN 0.100 nan 8.230 nan 0.000 0.432 104 I N -0.411 120.060 120.570 -0.165 0.000 2.335 104 I HA -0.326 3.843 4.170 -0.001 0.000 0.251 104 I C 2.372 178.365 176.117 -0.208 0.000 1.129 104 I CA 1.295 62.473 61.300 -0.205 0.000 1.402 104 I CB -0.177 37.665 38.000 -0.263 0.000 1.069 104 I HN 0.287 nan 8.210 nan 0.000 0.424 105 L N 0.211 121.288 121.223 -0.242 0.000 2.044 105 L HA -0.116 4.223 4.340 -0.001 0.000 0.205 105 L C 2.901 179.754 176.870 -0.029 0.000 1.075 105 L CA 1.133 55.867 54.840 -0.178 0.000 0.747 105 L CB -0.692 41.240 42.059 -0.212 0.000 0.903 105 L HN 0.197 nan 8.230 nan 0.000 0.435 106 A N 0.396 123.213 122.820 -0.004 0.000 1.865 106 A HA -0.249 4.070 4.320 -0.001 0.000 0.217 106 A C 2.545 180.160 177.584 0.051 0.000 1.191 106 A CA 2.035 54.125 52.037 0.089 0.000 0.623 106 A CB -0.938 18.096 19.000 0.056 0.000 0.826 106 A HN 0.401 nan 8.150 nan 0.000 0.444 107 A N 0.110 122.909 122.820 -0.035 0.000 1.903 107 A HA -0.308 4.011 4.320 -0.001 0.000 0.219 107 A C 2.000 179.543 177.584 -0.068 0.000 1.191 107 A CA 2.574 54.560 52.037 -0.083 0.000 0.638 107 A CB -0.877 18.032 19.000 -0.152 0.000 0.823 107 A HN 0.678 nan 8.150 nan 0.000 0.451 108 N N -1.800 116.869 118.700 -0.053 0.000 2.135 108 N HA -0.183 4.556 4.740 -0.001 0.000 0.186 108 N C 1.682 177.200 175.510 0.015 0.000 1.027 108 N CA 1.827 54.855 53.050 -0.037 0.000 0.849 108 N CB -0.482 37.974 38.487 -0.052 0.000 1.002 108 N HN 0.496 nan 8.380 nan 0.000 0.425 109 Y N 1.052 121.315 120.300 -0.062 0.000 2.128 109 Y HA -0.065 4.484 4.550 -0.001 0.000 0.284 109 Y C 1.599 177.483 175.900 -0.025 0.000 1.154 109 Y CA 1.605 59.682 58.100 -0.039 0.000 1.149 109 Y CB -0.514 37.927 38.460 -0.032 0.000 0.976 109 Y HN 0.144 nan 8.280 nan 0.000 0.505 110 L N 0.523 121.569 121.223 -0.296 0.000 2.599 110 L HA -0.012 4.327 4.340 -0.001 0.000 0.230 110 L C 0.317 177.071 176.870 -0.193 0.000 1.141 110 L CA 1.001 55.627 54.840 -0.357 0.000 0.877 110 L CB -0.760 41.191 42.059 -0.179 0.000 1.009 110 L HN 0.209 nan 8.230 nan 0.000 0.447 111 D N 1.467 121.789 120.400 -0.131 0.000 2.904 111 D HA -0.241 4.399 4.640 -0.001 0.000 0.231 111 D C -0.233 176.030 176.300 -0.063 0.000 1.185 111 D CA 0.520 54.470 54.000 -0.083 0.000 0.783 111 D CB -0.846 39.907 40.800 -0.078 0.000 0.961 111 D HN 0.303 nan 8.370 nan 0.000 0.409 112 I N 1.921 122.454 120.570 -0.061 0.000 2.578 112 I HA 0.102 4.271 4.170 -0.001 0.000 0.284 112 I C 1.516 177.601 176.117 -0.053 0.000 1.156 112 I CA -0.863 60.417 61.300 -0.033 0.000 1.165 112 I CB 0.882 38.867 38.000 -0.025 0.000 1.567 112 I HN 0.036 nan 8.210 nan 0.000 0.546 113 K N 3.380 123.762 120.400 -0.030 0.000 2.227 113 K HA -0.227 4.093 4.320 -0.001 0.000 0.208 113 K C 1.779 178.361 176.600 -0.030 0.000 1.045 113 K CA 2.274 58.542 56.287 -0.031 0.000 0.931 113 K CB -0.343 32.152 32.500 -0.007 0.000 0.721 113 K HN 0.605 nan 8.250 nan 0.000 0.469 114 G N 0.435 109.253 108.800 0.031 0.000 2.414 114 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.215 114 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.215 114 G C 1.348 176.133 174.900 -0.192 0.000 1.188 114 G CA 0.675 45.853 45.100 0.130 0.000 0.783 114 G HN 0.325 nan 8.290 nan 0.000 0.537 115 L N 0.408 121.187 121.223 -0.740 0.000 2.240 115 L HA 0.274 4.613 4.340 -0.001 0.000 0.211 115 L C 2.433 178.966 176.870 -0.563 0.000 1.106 115 L CA 0.925 54.971 54.840 -1.325 0.000 0.793 115 L CB -0.414 40.802 42.059 -1.404 0.000 0.927 115 L HN 0.231 nan 8.230 nan 0.000 0.446 116 L N -0.108 120.923 121.223 -0.320 0.000 2.217 116 L HA -0.213 4.126 4.340 -0.001 0.000 0.211 116 L C 2.000 178.778 176.870 -0.153 0.000 1.107 116 L CA 1.434 56.156 54.840 -0.198 0.000 0.783 116 L CB -0.024 41.956 42.059 -0.132 0.000 0.919 116 L HN 0.321 nan 8.230 nan 0.000 0.442 117 D N -0.679 119.638 120.400 -0.138 0.000 2.091 117 D HA -0.170 4.469 4.640 -0.001 0.000 0.199 117 D C 2.125 178.391 176.300 -0.057 0.000 0.980 117 D CA 1.745 55.703 54.000 -0.070 0.000 0.831 117 D CB 0.139 40.924 40.800 -0.025 0.000 0.987 117 D HN 0.207 nan 8.370 nan 0.000 0.460 118 V N -0.658 119.211 119.914 -0.074 0.000 2.427 118 V HA -0.152 3.968 4.120 -0.001 0.000 0.248 118 V C 2.462 178.538 176.094 -0.030 0.000 1.051 118 V CA 2.116 64.409 62.300 -0.012 0.000 1.048 118 V CB -1.874 29.981 31.823 0.055 0.000 0.666 118 V HN 0.393 nan 8.190 nan 0.000 0.456 119 T N -2.508 111.985 114.554 -0.100 0.000 2.857 119 T HA -0.185 4.164 4.350 -0.001 0.000 0.266 119 T C 1.920 176.583 174.700 -0.062 0.000 1.048 119 T CA 1.693 63.745 62.100 -0.079 0.000 1.139 119 T CB -1.171 67.622 68.868 -0.126 0.000 0.874 119 T HN 0.519 nan 8.240 nan 0.000 0.455 120 C N 1.590 120.845 119.300 -0.075 0.000 2.440 120 C HA 0.111 4.570 4.460 -0.001 0.000 0.278 120 C C 2.872 177.846 174.990 -0.027 0.000 1.295 120 C CA 0.533 59.513 59.018 -0.063 0.000 1.738 120 C CB -0.839 26.861 27.740 -0.066 0.000 1.987 120 C HN 0.609 nan 8.230 nan 0.000 0.492 121 K N 0.055 120.450 120.400 -0.009 0.000 2.217 121 K HA -0.075 4.244 4.320 -0.001 0.000 0.202 121 K C 1.918 178.539 176.600 0.034 0.000 1.051 121 K CA 1.282 57.580 56.287 0.017 0.000 0.952 121 K CB -0.243 32.274 32.500 0.028 0.000 0.736 121 K HN 0.463 nan 8.250 nan 0.000 0.453 122 T N 0.781 115.355 114.554 0.034 0.000 2.857 122 T HA -0.066 4.283 4.350 -0.001 0.000 0.266 122 T C 1.928 176.673 174.700 0.076 0.000 1.048 122 T CA 0.880 63.011 62.100 0.053 0.000 1.139 122 T CB 0.021 68.916 68.868 0.046 0.000 0.874 122 T HN -0.062 nan 8.240 nan 0.000 0.455 123 V N 1.556 121.509 119.914 0.064 0.000 2.667 123 V HA -0.041 4.078 4.120 -0.001 0.000 0.252 123 V C 2.779 178.948 176.094 0.126 0.000 1.065 123 V CA 1.354 63.721 62.300 0.112 0.000 1.083 123 V CB -1.002 30.796 31.823 -0.041 0.000 0.692 123 V HN 0.488 nan 8.190 nan 0.000 0.468 124 A N 0.456 123.314 122.820 0.063 0.000 1.898 124 A HA -0.223 4.096 4.320 -0.001 0.000 0.216 124 A C 2.014 179.644 177.584 0.077 0.000 1.181 124 A CA 2.020 54.092 52.037 0.059 0.000 0.620 124 A CB -0.756 18.262 19.000 0.031 0.000 0.819 124 A HN 0.659 nan 8.150 nan 0.000 0.442 125 N N -0.792 117.950 118.700 0.071 0.000 2.381 125 N HA -0.052 4.687 4.740 -0.001 0.000 0.182 125 N C 1.717 177.269 175.510 0.069 0.000 1.025 125 N CA 1.137 54.224 53.050 0.062 0.000 0.888 125 N CB -0.194 38.325 38.487 0.054 0.000 0.965 125 N HN 0.499 nan 8.380 nan 0.000 0.438 126 M N 0.092 119.759 119.600 0.112 0.000 2.236 126 M HA -0.011 4.468 4.480 -0.001 0.000 0.266 126 M C 1.835 178.189 176.300 0.090 0.000 1.070 126 M CA 1.053 56.413 55.300 0.101 0.000 1.137 126 M CB -0.045 32.673 32.600 0.197 0.000 1.378 126 M HN 0.135 nan 8.290 nan 0.000 0.426 127 I N 0.104 120.776 120.570 0.170 0.000 2.252 127 I HA -0.183 3.986 4.170 -0.001 0.000 0.245 127 I C 0.700 176.858 176.117 0.069 0.000 1.102 127 I CA 0.789 62.180 61.300 0.151 0.000 1.385 127 I CB -0.276 37.830 38.000 0.177 0.000 1.064 127 I HN 0.193 nan 8.210 nan 0.000 0.414 128 K N 1.288 121.720 120.400 0.054 0.000 2.524 128 K HA 0.102 4.421 4.320 -0.001 0.000 0.279 128 K C 1.039 177.647 176.600 0.013 0.000 0.993 128 K CA 0.775 57.079 56.287 0.028 0.000 1.030 128 K CB 0.255 32.771 32.500 0.026 0.000 0.891 128 K HN 0.448 nan 8.250 nan 0.000 0.488 129 G N 2.743 111.544 108.800 0.002 0.000 2.812 129 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.219 129 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.219 129 G C -0.135 174.757 174.900 -0.013 0.000 1.275 129 G CA -0.123 44.973 45.100 -0.007 0.000 0.769 129 G HN 0.548 nan 8.290 nan 0.000 0.527 130 K N 2.212 122.604 120.400 -0.013 0.000 2.319 130 K HA 0.465 4.785 4.320 -0.001 0.000 0.265 130 K C 1.014 177.607 176.600 -0.012 0.000 1.000 130 K CA 0.569 56.843 56.287 -0.022 0.000 0.943 130 K CB 0.587 33.063 32.500 -0.039 0.000 0.950 130 K HN 0.572 nan 8.250 nan 0.000 0.485 131 T N -1.166 113.379 114.554 -0.015 0.000 2.881 131 T HA 0.177 4.526 4.350 -0.001 0.000 0.278 131 T C -1.956 172.745 174.700 0.002 0.000 0.982 131 T CA -1.949 60.145 62.100 -0.011 0.000 0.989 131 T CB 1.146 70.004 68.868 -0.017 0.000 1.058 131 T HN 0.213 nan 8.240 nan 0.000 0.529 132 P HA -0.130 nan 4.420 nan 0.000 0.216 132 P C 1.455 178.776 177.300 0.035 0.000 1.150 132 P CA 1.103 64.222 63.100 0.031 0.000 0.843 132 P CB 0.115 31.828 31.700 0.020 0.000 0.787 133 E N 0.395 120.604 120.200 0.016 0.000 2.028 133 E HA -0.193 4.156 4.350 -0.001 0.000 0.191 133 E C 1.821 178.420 176.600 -0.003 0.000 0.988 133 E CA 1.501 57.908 56.400 0.012 0.000 0.799 133 E CB -0.798 28.902 29.700 0.001 0.000 0.755 133 E HN 0.250 nan 8.360 nan 0.000 0.447 134 E N -0.053 120.136 120.200 -0.018 0.000 2.209 134 E HA -0.167 4.182 4.350 -0.001 0.000 0.196 134 E C 2.154 178.711 176.600 -0.070 0.000 0.993 134 E CA 1.124 57.497 56.400 -0.045 0.000 0.819 134 E CB -0.168 29.503 29.700 -0.047 0.000 0.745 134 E HN 0.411 nan 8.360 nan 0.000 0.477 135 I N 0.662 121.214 120.570 -0.029 0.000 2.406 135 I HA -0.195 3.974 4.170 -0.001 0.000 0.249 135 I C 2.426 178.562 176.117 0.031 0.000 1.122 135 I CA 0.765 62.058 61.300 -0.011 0.000 1.431 135 I CB -0.173 37.892 38.000 0.109 0.000 1.087 135 I HN 0.026 nan 8.210 nan 0.000 0.424 136 R N 1.208 121.738 120.500 0.051 0.000 2.081 136 R HA -0.152 4.188 4.340 -0.001 0.000 0.235 136 R C 2.230 178.543 176.300 0.022 0.000 1.131 136 R CA 1.242 57.381 56.100 0.065 0.000 0.960 136 R CB -0.356 29.978 30.300 0.057 0.000 0.856 136 R HN 0.379 nan 8.270 nan 0.000 0.436 137 K N 0.347 120.736 120.400 -0.019 0.000 1.971 137 K HA -0.193 4.126 4.320 -0.001 0.000 0.221 137 K C 2.408 178.961 176.600 -0.079 0.000 1.050 137 K CA 2.361 58.622 56.287 -0.044 0.000 0.967 137 K CB -0.898 31.566 32.500 -0.059 0.000 0.733 137 K HN 0.332 nan 8.250 nan 0.000 0.445 138 T N 0.528 114.980 114.554 -0.171 0.000 2.505 138 T HA -0.250 4.099 4.350 -0.001 0.000 0.259 138 T C 1.815 176.382 174.700 -0.222 0.000 1.158 138 T CA 1.848 63.769 62.100 -0.298 0.000 1.190 138 T CB -1.097 67.410 68.868 -0.601 0.000 0.864 138 T HN 0.253 nan 8.240 nan 0.000 0.413 139 F N 2.305 122.258 119.950 0.004 0.000 2.771 139 F HA 0.253 4.779 4.527 -0.001 0.000 0.299 139 F C 1.057 176.852 175.800 -0.009 0.000 1.177 139 F CA -0.005 57.999 58.000 0.007 0.000 1.450 139 F CB -0.999 38.018 39.000 0.028 0.000 1.114 139 F HN 0.242 nan 8.300 nan 0.000 0.587 140 N N 1.984 120.747 118.700 0.106 0.000 2.556 140 N HA -0.199 4.541 4.740 -0.001 0.000 0.288 140 N C -1.381 174.171 175.510 0.070 0.000 1.226 140 N CA 0.222 53.305 53.050 0.055 0.000 0.719 140 N CB -0.685 37.814 38.487 0.020 0.000 0.923 140 N HN 0.058 nan 8.380 nan 0.000 0.544 141 I N 1.663 122.279 120.570 0.075 0.000 2.436 141 I HA 0.227 4.396 4.170 -0.001 0.000 0.289 141 I C 0.792 176.933 176.117 0.040 0.000 1.010 141 I CA -0.727 60.611 61.300 0.065 0.000 1.098 141 I CB 1.490 39.547 38.000 0.096 0.000 1.266 141 I HN 0.400 nan 8.210 nan 0.000 0.434 142 K N 5.026 125.436 120.400 0.017 0.000 2.401 142 K HA 0.017 4.336 4.320 -0.001 0.000 0.278 142 K C 0.366 176.969 176.600 0.005 0.000 1.018 142 K CA -0.116 56.174 56.287 0.005 0.000 0.981 142 K CB 0.582 33.074 32.500 -0.013 0.000 0.933 142 K HN 0.520 nan 8.250 nan 0.000 0.477 143 N N 4.464 123.178 118.700 0.023 0.000 2.448 143 N HA -0.021 4.718 4.740 -0.001 0.000 0.250 143 N C -0.482 175.026 175.510 -0.003 0.000 1.136 143 N CA -0.051 53.031 53.050 0.053 0.000 0.953 143 N CB 0.601 39.145 38.487 0.094 0.000 1.251 143 N HN 0.568 nan 8.380 nan 0.000 0.502 144 D N 2.469 122.786 120.400 -0.138 0.000 2.371 144 D HA -0.061 4.578 4.640 -0.001 0.000 0.221 144 D C 0.339 176.493 176.300 -0.244 0.000 0.986 144 D CA 0.638 54.497 54.000 -0.235 0.000 0.899 144 D CB 0.212 40.793 40.800 -0.366 0.000 0.902 144 D HN 0.451 nan 8.370 nan 0.000 0.530 145 F N 0.702 120.659 119.950 0.010 0.000 2.368 145 F HA 0.163 4.689 4.527 -0.001 0.000 0.308 145 F C 1.430 177.235 175.800 0.008 0.000 1.198 145 F CA -0.254 57.752 58.000 0.010 0.000 1.130 145 F CB 0.654 39.660 39.000 0.011 0.000 1.300 145 F HN -0.413 nan 8.300 nan 0.000 0.537 146 T N 0.142 114.865 114.554 0.281 0.000 2.859 146 T HA 0.142 4.491 4.350 -0.001 0.000 0.281 146 T C 0.756 175.518 174.700 0.104 0.000 1.005 146 T CA -0.590 61.594 62.100 0.140 0.000 1.025 146 T CB 1.455 70.387 68.868 0.107 0.000 0.977 146 T HN 0.551 nan 8.240 nan 0.000 0.458 147 E N 1.142 121.380 120.200 0.063 0.000 2.273 147 E HA -0.210 4.140 4.350 -0.001 0.000 0.198 147 E C 1.681 178.285 176.600 0.007 0.000 1.002 147 E CA 0.948 57.366 56.400 0.029 0.000 0.828 147 E CB 0.220 29.932 29.700 0.021 0.000 0.747 147 E HN 0.684 nan 8.360 nan 0.000 0.491 148 E N 0.476 120.688 120.200 0.020 0.000 2.318 148 E HA -0.113 4.236 4.350 -0.001 0.000 0.193 148 E C 1.487 178.085 176.600 -0.002 0.000 0.998 148 E CA 0.323 56.728 56.400 0.008 0.000 0.859 148 E CB 0.305 30.017 29.700 0.019 0.000 0.812 148 E HN 0.271 nan 8.360 nan 0.000 0.492 149 E N 0.522 120.731 120.200 0.015 0.000 2.076 149 E HA -0.115 4.234 4.350 -0.001 0.000 0.190 149 E C 1.762 178.248 176.600 -0.190 0.000 0.979 149 E CA 0.693 57.089 56.400 -0.006 0.000 0.807 149 E CB 0.079 29.882 29.700 0.173 0.000 0.761 149 E HN 0.271 nan 8.360 nan 0.000 0.454 150 E N 0.793 120.848 120.200 -0.242 0.000 2.265 150 E HA -0.149 4.200 4.350 -0.001 0.000 0.196 150 E C 1.942 178.427 176.600 -0.193 0.000 0.996 150 E CA 0.656 56.845 56.400 -0.350 0.000 0.832 150 E CB -0.033 29.534 29.700 -0.222 0.000 0.756 150 E HN 0.196 nan 8.360 nan 0.000 0.491 151 A N 1.108 123.861 122.820 -0.111 0.000 1.929 151 A HA -0.218 4.102 4.320 -0.001 0.000 0.216 151 A C 2.096 179.643 177.584 -0.063 0.000 1.176 151 A CA 1.275 53.271 52.037 -0.068 0.000 0.628 151 A CB -0.268 18.710 19.000 -0.036 0.000 0.816 151 A HN 0.179 nan 8.150 nan 0.000 0.444 152 Q N -0.327 119.434 119.800 -0.066 0.000 2.062 152 Q HA -0.069 4.270 4.340 -0.001 0.000 0.196 152 Q C 1.940 177.907 176.000 -0.055 0.000 0.967 152 Q CA 1.460 57.239 55.803 -0.041 0.000 0.832 152 Q CB -0.119 28.608 28.738 -0.019 0.000 0.899 152 Q HN 0.364 nan 8.270 nan 0.000 0.442 153 V N 1.473 121.314 119.914 -0.121 0.000 2.324 153 V HA -0.330 3.789 4.120 -0.001 0.000 0.250 153 V C 2.504 178.541 176.094 -0.095 0.000 1.060 153 V CA 2.369 64.588 62.300 -0.135 0.000 1.042 153 V CB -0.767 30.869 31.823 -0.313 0.000 0.650 153 V HN 0.407 nan 8.190 nan 0.000 0.450 154 R N 0.246 120.681 120.500 -0.110 0.000 2.081 154 R HA -0.202 4.137 4.340 -0.001 0.000 0.235 154 R C 2.447 178.722 176.300 -0.040 0.000 1.131 154 R CA 2.019 58.071 56.100 -0.080 0.000 0.960 154 R CB -0.265 29.988 30.300 -0.080 0.000 0.856 154 R HN 0.491 nan 8.270 nan 0.000 0.436 155 K N 0.696 121.084 120.400 -0.021 0.000 2.057 155 K HA -0.150 4.169 4.320 -0.001 0.000 0.207 155 K C 1.505 178.142 176.600 0.061 0.000 1.049 155 K CA 1.830 58.125 56.287 0.014 0.000 0.931 155 K CB 0.039 32.547 32.500 0.013 0.000 0.714 155 K HN 0.304 nan 8.250 nan 0.000 0.440 156 E N 0.091 120.329 120.200 0.063 0.000 2.463 156 E HA -0.107 4.242 4.350 -0.001 0.000 0.201 156 E C 0.395 177.132 176.600 0.228 0.000 1.045 156 E CA 0.434 56.916 56.400 0.136 0.000 0.872 156 E CB 0.091 29.849 29.700 0.097 0.000 0.797 156 E HN 0.318 nan 8.360 nan 0.000 0.538 157 N N -0.004 118.740 118.700 0.075 0.000 2.197 157 N HA 0.054 4.793 4.740 -0.001 0.000 0.228 157 N C 0.768 176.109 175.510 -0.282 0.000 1.212 157 N CA 0.052 53.027 53.050 -0.125 0.000 0.883 157 N CB 0.679 39.077 38.487 -0.147 0.000 1.107 157 N HN 0.192 nan 8.380 nan 0.000 0.519 158 Q N 0.267 120.026 119.800 -0.069 0.000 2.046 158 Q HA -0.091 4.249 4.340 -0.001 0.000 0.200 158 Q C 1.840 177.792 176.000 -0.080 0.000 0.975 158 Q CA 1.277 57.044 55.803 -0.060 0.000 0.836 158 Q CB -0.248 28.510 28.738 0.033 0.000 0.896 158 Q HN 0.571 nan 8.270 nan 0.000 0.428 159 W N 1.042 122.338 121.300 -0.007 0.000 2.296 159 W HA -0.237 4.423 4.660 0.000 0.000 0.296 159 W C 1.265 177.782 176.519 -0.003 0.000 1.220 159 W CA 0.300 57.643 57.345 -0.004 0.000 1.223 159 W CB -1.370 28.087 29.460 -0.004 0.000 1.139 159 W HN 0.187 nan 8.180 nan 0.000 0.534 160 C N 0.000 118.710 119.300 -0.984 0.000 2.653 160 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 160 C CA 0.000 58.449 59.018 -0.948 0.000 1.963 160 C CB 0.000 26.932 27.740 -1.347 0.000 2.134 160 C HN 0.000 nan 8.230 nan 0.000 0.568