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 1alu_1_A DATA FIRST_RESID 19 DATA SEQUENCE LTSSERIDKQ IRYILDGISA LRKETcNKSN McEXXXXXXX XXNLNLPKMA DATA SEQUENCE EKDGcFQSGF NEETcLVKII TGLLEFEVYL EYLQNRFESS EEQARAVQMS DATA SEQUENCE TKVLIQFLQK KAKNLDAITT PDPTTNASLL TKLQAQNQWL QDMTTHLILR DATA SEQUENCE SFKEFLQSSL RALRQM 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 19 L HA 0.000 nan 4.340 nan 0.000 0.249 19 L C 0.000 176.822 176.870 -0.080 0.000 1.165 19 L CA 0.000 54.799 54.840 -0.068 0.000 0.813 19 L CB 0.000 42.005 42.059 -0.089 0.000 0.961 20 T N -2.003 112.509 114.554 -0.070 0.000 2.698 20 T HA 0.102 4.443 4.350 -0.016 0.000 0.295 20 T C 1.254 175.888 174.700 -0.110 0.000 1.007 20 T CA 0.363 62.419 62.100 -0.073 0.000 0.980 20 T CB 1.483 70.321 68.868 -0.050 0.000 1.036 20 T HN 0.603 nan 8.240 nan 0.000 0.526 21 S N -0.047 115.590 115.700 -0.104 0.000 2.359 21 S HA -0.150 4.311 4.470 -0.016 0.000 0.224 21 S C 2.283 176.818 174.600 -0.108 0.000 1.035 21 S CA 1.875 59.996 58.200 -0.133 0.000 1.018 21 S CB -1.111 62.045 63.200 -0.073 0.000 0.876 21 S HN 0.703 nan 8.310 nan 0.000 0.448 22 S N 0.856 116.521 115.700 -0.058 0.000 2.368 22 S HA -0.062 4.399 4.470 -0.016 0.000 0.225 22 S C 1.818 176.396 174.600 -0.037 0.000 1.030 22 S CA 1.349 59.531 58.200 -0.030 0.000 0.999 22 S CB -0.419 62.772 63.200 -0.014 0.000 0.844 22 S HN 0.637 nan 8.310 nan 0.000 0.459 23 E N 0.624 120.793 120.200 -0.053 0.000 2.077 23 E HA -0.145 4.196 4.350 -0.016 0.000 0.193 23 E C 2.325 178.886 176.600 -0.066 0.000 0.989 23 E CA 0.789 57.159 56.400 -0.050 0.000 0.800 23 E CB -0.100 29.569 29.700 -0.053 0.000 0.746 23 E HN 0.288 nan 8.360 nan 0.000 0.452 24 R N 0.630 121.049 120.500 -0.134 0.000 2.096 24 R HA -0.123 4.208 4.340 -0.016 0.000 0.235 24 R C 2.266 178.512 176.300 -0.089 0.000 1.127 24 R CA 1.021 56.999 56.100 -0.204 0.000 0.968 24 R CB -0.121 29.885 30.300 -0.491 0.000 0.861 24 R HN 0.171 nan 8.270 nan 0.000 0.440 25 I N 0.755 121.300 120.570 -0.042 0.000 2.163 25 I HA -0.286 3.874 4.170 -0.016 0.000 0.240 25 I C 1.684 177.855 176.117 0.091 0.000 1.081 25 I CA 1.323 62.687 61.300 0.107 0.000 1.353 25 I CB -0.325 37.730 38.000 0.091 0.000 1.054 25 I HN 0.180 nan 8.210 nan 0.000 0.407 26 D N 0.861 121.285 120.400 0.041 0.000 2.104 26 D HA -0.239 4.391 4.640 -0.016 0.000 0.194 26 D C 2.058 178.387 176.300 0.048 0.000 0.994 26 D CA 1.327 55.349 54.000 0.037 0.000 0.830 26 D CB -0.255 40.555 40.800 0.016 0.000 0.959 26 D HN 0.241 nan 8.370 nan 0.000 0.452 27 K N 0.361 120.785 120.400 0.041 0.000 2.103 27 K HA -0.224 4.087 4.320 -0.016 0.000 0.207 27 K C 2.084 178.745 176.600 0.103 0.000 1.048 27 K CA 1.245 57.564 56.287 0.054 0.000 0.930 27 K CB 0.068 32.579 32.500 0.018 0.000 0.716 27 K HN -0.084 nan 8.250 nan 0.000 0.444 28 Q N 0.838 120.719 119.800 0.135 0.000 2.079 28 Q HA -0.060 4.271 4.340 -0.016 0.000 0.200 28 Q C 1.785 177.891 176.000 0.177 0.000 0.974 28 Q CA 1.563 57.480 55.803 0.189 0.000 0.840 28 Q CB -0.047 28.861 28.738 0.284 0.000 0.898 28 Q HN 0.419 nan 8.270 nan 0.000 0.430 29 I N -0.286 120.355 120.570 0.118 0.000 2.226 29 I HA -0.277 3.884 4.170 -0.016 0.000 0.245 29 I C 2.477 178.616 176.117 0.036 0.000 1.100 29 I CA 1.170 62.502 61.300 0.053 0.000 1.374 29 I CB -0.221 37.793 38.000 0.024 0.000 1.057 29 I HN 0.169 nan 8.210 nan 0.000 0.413 30 R N -0.357 120.179 120.500 0.060 0.000 2.091 30 R HA -0.245 4.086 4.340 -0.016 0.000 0.238 30 R C 2.400 178.747 176.300 0.077 0.000 1.136 30 R CA 1.884 58.012 56.100 0.048 0.000 0.959 30 R CB -0.464 29.872 30.300 0.061 0.000 0.856 30 R HN 0.328 nan 8.270 nan 0.000 0.437 31 Y N 1.087 121.384 120.300 -0.006 0.000 2.114 31 Y HA -0.214 4.326 4.550 -0.017 0.000 0.284 31 Y C 1.895 177.785 175.900 -0.015 0.000 1.143 31 Y CA 1.726 59.825 58.100 -0.002 0.000 1.135 31 Y CB -0.246 38.225 38.460 0.018 0.000 0.980 31 Y HN -0.034 nan 8.280 nan 0.000 0.499 32 I N -0.357 120.242 120.570 0.048 0.000 2.286 32 I HA -0.340 3.821 4.170 -0.016 0.000 0.248 32 I C 2.363 178.399 176.117 -0.134 0.000 1.115 32 I CA 1.294 62.558 61.300 -0.060 0.000 1.392 32 I CB -0.488 37.511 38.000 -0.001 0.000 1.065 32 I HN 0.265 nan 8.210 nan 0.000 0.418 33 L N 0.273 121.422 121.223 -0.124 0.000 2.046 33 L HA -0.249 4.082 4.340 -0.016 0.000 0.208 33 L C 2.137 178.938 176.870 -0.114 0.000 1.077 33 L CA 1.290 56.050 54.840 -0.134 0.000 0.747 33 L CB -0.602 41.396 42.059 -0.102 0.000 0.896 33 L HN 0.265 nan 8.230 nan 0.000 0.432 34 D N -0.209 120.119 120.400 -0.120 0.000 2.178 34 D HA -0.135 4.496 4.640 -0.016 0.000 0.201 34 D C 2.075 178.275 176.300 -0.167 0.000 0.980 34 D CA 1.415 55.338 54.000 -0.127 0.000 0.842 34 D CB -0.230 40.493 40.800 -0.127 0.000 0.948 34 D HN 0.375 nan 8.370 nan 0.000 0.472 35 G N 0.795 109.457 108.800 -0.230 0.000 2.402 35 G HA2 -0.188 3.763 3.960 -0.016 0.000 0.216 35 G HA3 -0.188 3.763 3.960 -0.016 0.000 0.216 35 G C 1.815 176.631 174.900 -0.140 0.000 1.162 35 G CA 0.222 45.190 45.100 -0.220 0.000 0.777 35 G HN 0.259 nan 8.290 nan 0.000 0.539 36 I N 0.905 121.418 120.570 -0.095 0.000 2.226 36 I HA -0.186 3.974 4.170 -0.016 0.000 0.245 36 I C 3.002 179.095 176.117 -0.041 0.000 1.100 36 I CA 1.385 62.662 61.300 -0.037 0.000 1.374 36 I CB -0.182 37.802 38.000 -0.027 0.000 1.057 36 I HN 0.281 nan 8.210 nan 0.000 0.413 37 S N 0.521 116.186 115.700 -0.057 0.000 2.399 37 S HA -0.139 4.322 4.470 -0.016 0.000 0.231 37 S C 2.131 176.705 174.600 -0.044 0.000 1.022 37 S CA 1.291 59.468 58.200 -0.038 0.000 0.983 37 S CB -0.147 63.027 63.200 -0.043 0.000 0.803 37 S HN 0.462 nan 8.310 nan 0.000 0.480 38 A N 1.140 123.914 122.820 -0.077 0.000 1.929 38 A HA 0.200 4.511 4.320 -0.016 0.000 0.216 38 A C 2.162 179.685 177.584 -0.101 0.000 1.176 38 A CA 0.992 52.977 52.037 -0.086 0.000 0.628 38 A CB -0.587 18.344 19.000 -0.116 0.000 0.816 38 A HN 0.566 nan 8.150 nan 0.000 0.444 39 L N -0.954 120.182 121.223 -0.145 0.000 2.109 39 L HA -0.114 4.217 4.340 -0.016 0.000 0.207 39 L C 2.753 179.641 176.870 0.031 0.000 1.086 39 L CA 1.495 56.208 54.840 -0.212 0.000 0.760 39 L CB -0.438 41.408 42.059 -0.355 0.000 0.910 39 L HN 0.489 nan 8.230 nan 0.000 0.437 40 R N 0.965 121.496 120.500 0.051 0.000 2.073 40 R HA -0.216 4.114 4.340 -0.016 0.000 0.234 40 R C 2.334 178.677 176.300 0.073 0.000 1.134 40 R CA 1.695 57.857 56.100 0.104 0.000 0.952 40 R CB -0.123 30.226 30.300 0.082 0.000 0.850 40 R HN 0.175 nan 8.270 nan 0.000 0.433 41 K N 0.593 121.012 120.400 0.032 0.000 2.032 41 K HA -0.249 4.062 4.320 -0.016 0.000 0.209 41 K C 2.040 178.662 176.600 0.036 0.000 1.048 41 K CA 2.097 58.397 56.287 0.021 0.000 0.927 41 K CB -0.123 32.377 32.500 0.001 0.000 0.712 41 K HN 0.307 nan 8.250 nan 0.000 0.441 42 E N -0.531 119.701 120.200 0.054 0.000 2.023 42 E HA -0.217 4.124 4.350 -0.016 0.000 0.196 42 E C 1.919 178.594 176.600 0.125 0.000 1.003 42 E CA 1.924 58.378 56.400 0.090 0.000 0.809 42 E CB -0.219 29.554 29.700 0.122 0.000 0.755 42 E HN 0.286 nan 8.360 nan 0.000 0.449 43 T N -0.805 113.868 114.554 0.199 0.000 2.777 43 T HA -0.122 4.219 4.350 -0.016 0.000 0.266 43 T C 1.987 176.700 174.700 0.021 0.000 1.040 43 T CA 1.475 63.648 62.100 0.123 0.000 1.141 43 T CB -0.466 68.497 68.868 0.160 0.000 0.868 43 T HN 0.389 nan 8.240 nan 0.000 0.444 44 c N 1.931 120.540 118.600 0.016 0.000 2.422 44 c HA 0.017 4.577 4.570 -0.016 0.000 0.279 44 c C 2.653 176.719 174.090 -0.041 0.000 1.305 44 c CA 0.536 56.835 56.329 -0.050 0.000 1.757 44 c CB -1.401 41.079 42.510 -0.050 0.000 1.962 44 c HN 0.618 nan 8.230 nan 0.000 0.499 45 N N 1.079 119.773 118.700 -0.009 0.000 2.244 45 N HA -0.074 4.656 4.740 -0.016 0.000 0.183 45 N C 1.673 177.174 175.510 -0.015 0.000 1.016 45 N CA 1.053 54.097 53.050 -0.010 0.000 0.866 45 N CB -0.250 38.239 38.487 0.004 0.000 0.980 45 N HN 0.629 nan 8.380 nan 0.000 0.430 46 K N 0.097 120.488 120.400 -0.015 0.000 2.067 46 K HA 0.078 4.389 4.320 -0.016 0.000 0.203 46 K C 2.094 178.662 176.600 -0.054 0.000 1.048 46 K CA 1.185 57.459 56.287 -0.023 0.000 0.954 46 K CB 0.027 32.517 32.500 -0.017 0.000 0.737 46 K HN 0.182 nan 8.250 nan 0.000 0.444 47 S N 0.198 115.840 115.700 -0.097 0.000 2.486 47 S HA 0.013 4.473 4.470 -0.016 0.000 0.220 47 S C 0.448 174.944 174.600 -0.173 0.000 1.011 47 S CA 0.440 58.538 58.200 -0.171 0.000 0.921 47 S CB -0.189 62.859 63.200 -0.254 0.000 0.785 47 S HN 0.346 nan 8.310 nan 0.000 0.517 48 N N -0.098 118.521 118.700 -0.135 0.000 2.782 48 N HA -0.133 4.597 4.740 -0.016 0.000 0.251 48 N C 0.193 175.606 175.510 -0.163 0.000 1.101 48 N CA 1.052 54.034 53.050 -0.113 0.000 0.764 48 N CB -1.515 36.940 38.487 -0.054 0.000 1.122 48 N HN 0.485 nan 8.380 nan 0.000 0.561 49 M N -0.671 118.769 119.600 -0.267 0.000 2.431 49 M HA 0.179 4.649 4.480 -0.016 0.000 0.237 49 M C -0.352 175.646 176.300 -0.503 0.000 1.130 49 M CA 0.240 55.339 55.300 -0.335 0.000 1.002 49 M CB 0.257 32.617 32.600 -0.400 0.000 1.524 49 M HN 0.216 nan 8.290 nan 0.000 0.482 50 c N 0.654 119.000 118.600 -0.424 0.000 2.529 50 c HA 0.871 5.432 4.570 -0.016 0.000 0.329 50 c C 0.181 174.192 174.090 -0.132 0.000 1.194 50 c CA -0.745 55.338 56.329 -0.410 0.000 1.779 50 c CB 1.817 44.126 42.510 -0.335 0.000 2.322 50 c HN 0.390 nan 8.230 nan 0.000 0.500 62 L N 1.438 122.631 121.223 -0.051 0.000 2.485 62 L HA 0.438 4.769 4.340 -0.016 0.000 0.275 62 L C 1.465 178.278 176.870 -0.095 0.000 1.207 62 L CA 0.393 55.188 54.840 -0.076 0.000 0.855 62 L CB 0.201 42.168 42.059 -0.154 0.000 1.114 62 L HN 0.996 nan 8.230 nan 0.000 0.485 63 N N 4.791 123.442 118.700 -0.080 0.000 2.839 63 N HA 0.445 5.175 4.740 -0.016 0.000 0.314 63 N C -0.066 175.336 175.510 -0.180 0.000 1.449 63 N CA -0.387 52.608 53.050 -0.092 0.000 1.050 63 N CB -0.215 38.246 38.487 -0.044 0.000 1.364 63 N HN 0.470 nan 8.380 nan 0.000 0.512 64 L N 0.065 121.117 121.223 -0.284 0.000 2.483 64 L HA 0.276 4.606 4.340 -0.016 0.000 0.276 64 L C -1.744 174.893 176.870 -0.389 0.000 1.213 64 L CA -1.486 53.067 54.840 -0.478 0.000 0.843 64 L CB 0.231 42.036 42.059 -0.423 0.000 1.107 64 L HN 0.264 nan 8.230 nan 0.000 0.487 65 P HA 0.080 nan 4.420 nan 0.000 0.265 65 P C -0.921 176.326 177.300 -0.088 0.000 1.187 65 P CA 0.119 62.945 63.100 -0.455 0.000 0.766 65 P CB 0.490 31.659 31.700 -0.886 0.000 0.820 66 K N 2.220 122.701 120.400 0.135 0.000 2.557 66 K HA 0.356 4.667 4.320 -0.016 0.000 0.261 66 K C -0.821 175.965 176.600 0.310 0.000 0.932 66 K CA -0.726 55.748 56.287 0.311 0.000 0.829 66 K CB 1.137 33.741 32.500 0.173 0.000 1.358 66 K HN 0.262 nan 8.250 nan 0.000 0.430 67 M N 2.412 122.198 119.600 0.310 0.000 2.238 67 M HA 0.338 4.809 4.480 -0.016 0.000 0.347 67 M C 0.117 176.471 176.300 0.090 0.000 1.173 67 M CA 0.139 55.499 55.300 0.100 0.000 1.147 67 M CB 0.749 33.360 32.600 0.018 0.000 1.547 67 M HN 0.790 nan 8.290 nan 0.000 0.455 68 A N 2.053 124.817 122.820 -0.095 0.000 2.485 68 A HA 0.413 4.723 4.320 -0.016 0.000 0.292 68 A C 0.830 178.280 177.584 -0.222 0.000 1.147 68 A CA -0.550 51.486 52.037 -0.002 0.000 0.750 68 A CB 1.080 20.102 19.000 0.037 0.000 1.331 68 A HN 0.897 nan 8.150 nan 0.000 0.419 69 E N 0.570 120.808 120.200 0.065 0.000 2.160 69 E HA -0.246 4.094 4.350 -0.016 0.000 0.195 69 E C 1.551 178.100 176.600 -0.085 0.000 0.991 69 E CA 1.798 58.229 56.400 0.052 0.000 0.810 69 E CB -0.067 29.762 29.700 0.216 0.000 0.742 69 E HN 0.667 nan 8.360 nan 0.000 0.466 70 K N 0.068 120.426 120.400 -0.069 0.000 2.283 70 K HA -0.118 4.192 4.320 -0.016 0.000 0.202 70 K C 1.102 177.631 176.600 -0.119 0.000 1.048 70 K CA 1.447 57.693 56.287 -0.069 0.000 0.948 70 K CB 0.074 32.553 32.500 -0.036 0.000 0.742 70 K HN 0.003 nan 8.250 nan 0.000 0.458 71 D N 0.890 121.177 120.400 -0.188 0.000 2.348 71 D HA -0.026 4.604 4.640 -0.016 0.000 0.216 71 D C 1.126 177.272 176.300 -0.257 0.000 0.970 71 D CA 1.319 55.198 54.000 -0.203 0.000 0.889 71 D CB 0.279 40.946 40.800 -0.222 0.000 0.912 71 D HN 0.594 nan 8.370 nan 0.000 0.524 72 G N 0.277 108.906 108.800 -0.285 0.000 2.143 72 G HA2 -0.334 3.616 3.960 -0.016 0.000 0.249 72 G HA3 -0.334 3.616 3.960 -0.016 0.000 0.249 72 G C 1.138 175.776 174.900 -0.436 0.000 0.981 72 G CA 0.297 45.211 45.100 -0.309 0.000 0.665 72 G HN 0.433 nan 8.290 nan 0.000 0.528 73 c N 0.334 118.696 118.600 -0.397 0.000 2.696 73 c HA 0.527 5.088 4.570 -0.016 0.000 0.264 73 c C 0.739 174.957 174.090 0.214 0.000 1.288 73 c CA -0.478 55.727 56.329 -0.207 0.000 1.717 73 c CB -1.121 41.222 42.510 -0.278 0.000 1.893 73 c HN 0.363 nan 8.230 nan 0.000 0.577 74 F N 1.356 121.408 119.950 0.169 0.000 2.403 74 F HA 0.306 4.822 4.527 -0.018 0.000 0.326 74 F C 1.582 177.528 175.800 0.244 0.000 1.081 74 F CA -1.392 56.708 58.000 0.167 0.000 1.041 74 F CB 0.363 39.412 39.000 0.081 0.000 1.234 74 F HN 0.082 nan 8.300 nan 0.000 0.503 75 Q N 0.295 120.286 119.800 0.318 0.000 2.077 75 Q HA -0.115 4.216 4.340 -0.016 0.000 0.206 75 Q C 0.280 176.394 176.000 0.190 0.000 0.989 75 Q CA 1.256 57.158 55.803 0.165 0.000 0.853 75 Q CB -0.785 27.974 28.738 0.036 0.000 0.907 75 Q HN 0.474 nan 8.270 nan 0.000 0.418 76 S N 0.284 116.090 115.700 0.177 0.000 2.430 76 S HA 0.393 4.854 4.470 -0.016 0.000 0.282 76 S C 0.885 175.589 174.600 0.172 0.000 1.186 76 S CA 0.332 58.620 58.200 0.146 0.000 1.060 76 S CB 0.764 64.028 63.200 0.108 0.000 0.966 76 S HN 0.614 nan 8.310 nan 0.000 0.501 77 G N 2.665 111.551 108.800 0.143 0.000 2.141 77 G HA2 -0.260 3.690 3.960 -0.016 0.000 0.231 77 G HA3 -0.260 3.690 3.960 -0.016 0.000 0.231 77 G C -0.004 174.955 174.900 0.100 0.000 0.984 77 G CA -0.580 44.580 45.100 0.100 0.000 0.660 77 G HN 0.647 nan 8.290 nan 0.000 0.525 78 F N 1.770 121.736 119.950 0.027 0.000 2.629 78 F HA 0.422 4.939 4.527 -0.017 0.000 0.377 78 F C 0.528 176.326 175.800 -0.003 0.000 1.101 78 F CA 0.671 58.678 58.000 0.012 0.000 1.301 78 F CB 0.580 39.594 39.000 0.023 0.000 1.062 78 F HN 0.182 nan 8.300 nan 0.000 0.583 79 N N 5.162 123.456 118.700 -0.676 0.000 2.629 79 N HA 0.019 4.749 4.740 -0.016 0.000 0.277 79 N C 0.409 175.572 175.510 -0.578 0.000 1.188 79 N CA -0.230 52.583 53.050 -0.396 0.000 0.835 79 N CB 0.930 39.285 38.487 -0.220 0.000 1.420 79 N HN 0.898 nan 8.380 nan 0.000 0.542 80 E N 2.668 122.621 120.200 -0.412 0.000 2.049 80 E HA -0.314 4.026 4.350 -0.016 0.000 0.198 80 E C 1.418 177.908 176.600 -0.183 0.000 1.007 80 E CA 2.621 58.862 56.400 -0.265 0.000 0.809 80 E CB 0.203 29.912 29.700 0.015 0.000 0.749 80 E HN 0.715 nan 8.360 nan 0.000 0.450 81 E N 0.047 120.175 120.200 -0.120 0.000 2.051 81 E HA -0.234 4.107 4.350 -0.016 0.000 0.192 81 E C 2.063 178.607 176.600 -0.093 0.000 0.991 81 E CA 2.194 58.546 56.400 -0.080 0.000 0.799 81 E CB -1.701 27.969 29.700 -0.051 0.000 0.748 81 E HN 0.668 nan 8.360 nan 0.000 0.449 82 T N -2.179 112.299 114.554 -0.126 0.000 2.821 82 T HA -0.171 4.170 4.350 -0.016 0.000 0.267 82 T C 2.308 176.926 174.700 -0.137 0.000 1.046 82 T CA 1.415 63.445 62.100 -0.115 0.000 1.139 82 T CB -1.032 67.764 68.868 -0.120 0.000 0.871 82 T HN 0.602 nan 8.240 nan 0.000 0.454 83 c N 0.863 119.332 118.600 -0.218 0.000 2.432 83 c HA 0.107 4.668 4.570 -0.016 0.000 0.277 83 c C 2.539 176.557 174.090 -0.120 0.000 1.249 83 c CA 0.671 56.863 56.329 -0.228 0.000 1.725 83 c CB -1.690 40.584 42.510 -0.395 0.000 2.028 83 c HN 0.584 nan 8.230 nan 0.000 0.477 84 L N 0.915 122.085 121.223 -0.088 0.000 2.083 84 L HA -0.024 4.306 4.340 -0.016 0.000 0.209 84 L C 2.496 179.372 176.870 0.010 0.000 1.083 84 L CA 1.930 56.758 54.840 -0.021 0.000 0.752 84 L CB -0.815 41.238 42.059 -0.009 0.000 0.899 84 L HN 0.285 nan 8.230 nan 0.000 0.433 85 V N -0.321 119.589 119.914 -0.006 0.000 2.427 85 V HA -0.254 3.857 4.120 -0.016 0.000 0.248 85 V C 2.638 178.757 176.094 0.042 0.000 1.051 85 V CA 1.848 64.157 62.300 0.015 0.000 1.048 85 V CB -0.571 31.249 31.823 -0.005 0.000 0.666 85 V HN 0.471 nan 8.190 nan 0.000 0.456 86 K N 0.729 121.144 120.400 0.026 0.000 2.057 86 K HA -0.080 4.230 4.320 -0.016 0.000 0.206 86 K C 1.792 178.522 176.600 0.217 0.000 1.050 86 K CA 1.635 57.971 56.287 0.082 0.000 0.935 86 K CB -0.532 31.978 32.500 0.017 0.000 0.715 86 K HN 0.439 nan 8.250 nan 0.000 0.439 87 I N 0.280 120.941 120.570 0.150 0.000 2.179 87 I HA -0.280 3.880 4.170 -0.016 0.000 0.242 87 I C 2.184 178.506 176.117 0.341 0.000 1.088 87 I CA 1.370 62.824 61.300 0.257 0.000 1.357 87 I CB -0.256 37.798 38.000 0.090 0.000 1.051 87 I HN 0.116 nan 8.210 nan 0.000 0.409 88 I N 0.180 120.867 120.570 0.195 0.000 2.179 88 I HA -0.279 3.881 4.170 -0.016 0.000 0.242 88 I C 2.588 178.796 176.117 0.151 0.000 1.088 88 I CA 1.582 62.979 61.300 0.162 0.000 1.357 88 I CB -0.639 37.422 38.000 0.102 0.000 1.051 88 I HN 0.223 nan 8.210 nan 0.000 0.409 89 T N 0.485 115.114 114.554 0.126 0.000 2.665 89 T HA -0.187 4.154 4.350 -0.016 0.000 0.268 89 T C 1.869 176.606 174.700 0.062 0.000 1.035 89 T CA 1.760 63.909 62.100 0.081 0.000 1.151 89 T CB -0.803 68.102 68.868 0.062 0.000 0.862 89 T HN 0.610 nan 8.240 nan 0.000 0.438 90 G N 0.736 109.609 108.800 0.123 0.000 2.422 90 G HA2 -0.053 3.898 3.960 -0.016 0.000 0.218 90 G HA3 -0.053 3.898 3.960 -0.016 0.000 0.218 90 G C 1.517 176.372 174.900 -0.075 0.000 1.140 90 G CA 0.286 45.299 45.100 -0.145 0.000 0.775 90 G HN 0.435 nan 8.290 nan 0.000 0.545 91 L N -0.177 121.171 121.223 0.209 0.000 2.056 91 L HA 0.046 4.376 4.340 -0.016 0.000 0.207 91 L C 2.837 179.815 176.870 0.180 0.000 1.078 91 L CA 0.490 55.513 54.840 0.304 0.000 0.749 91 L CB -0.362 41.888 42.059 0.318 0.000 0.901 91 L HN 0.168 nan 8.230 nan 0.000 0.433 92 L N -0.424 120.862 121.223 0.106 0.000 2.083 92 L HA -0.198 4.133 4.340 -0.016 0.000 0.209 92 L C 2.430 179.307 176.870 0.012 0.000 1.083 92 L CA 1.210 56.081 54.840 0.052 0.000 0.752 92 L CB -0.466 41.612 42.059 0.032 0.000 0.899 92 L HN 0.281 nan 8.230 nan 0.000 0.433 93 E N -0.550 119.631 120.200 -0.032 0.000 2.204 93 E HA -0.195 4.145 4.350 -0.016 0.000 0.195 93 E C 1.898 178.451 176.600 -0.078 0.000 0.990 93 E CA 0.942 57.283 56.400 -0.098 0.000 0.821 93 E CB -0.042 29.550 29.700 -0.180 0.000 0.750 93 E HN 0.359 nan 8.360 nan 0.000 0.477 94 F N 1.555 121.470 119.950 -0.059 0.000 2.558 94 F HA -0.018 4.501 4.527 -0.013 0.000 0.298 94 F C 1.953 177.700 175.800 -0.089 0.000 1.119 94 F CA 0.692 58.658 58.000 -0.057 0.000 1.451 94 F CB 0.097 38.917 39.000 -0.299 0.000 1.091 94 F HN -0.020 nan 8.300 nan 0.000 0.563 95 E N -0.534 119.704 120.200 0.062 0.000 2.110 95 E HA -0.209 4.132 4.350 -0.016 0.000 0.193 95 E C 2.443 179.011 176.600 -0.052 0.000 0.988 95 E CA 1.367 57.764 56.400 -0.006 0.000 0.804 95 E CB -0.544 29.152 29.700 -0.007 0.000 0.745 95 E HN 0.265 nan 8.360 nan 0.000 0.458 96 V N 0.503 120.329 119.914 -0.148 0.000 2.407 96 V HA -0.260 3.850 4.120 -0.016 0.000 0.248 96 V C 1.628 177.570 176.094 -0.253 0.000 1.055 96 V CA 1.718 63.866 62.300 -0.253 0.000 1.049 96 V CB -0.391 31.194 31.823 -0.397 0.000 0.662 96 V HN 0.261 nan 8.190 nan 0.000 0.455 97 Y N -0.093 120.213 120.300 0.010 0.000 2.373 97 Y HA 0.001 4.541 4.550 -0.017 0.000 0.293 97 Y C 2.189 178.144 175.900 0.092 0.000 1.129 97 Y CA 1.321 59.461 58.100 0.067 0.000 1.226 97 Y CB -0.398 38.099 38.460 0.061 0.000 1.000 97 Y HN 0.210 nan 8.280 nan 0.000 0.549 98 L N -0.339 120.948 121.223 0.106 0.000 2.156 98 L HA -0.147 4.184 4.340 -0.016 0.000 0.208 98 L C 2.376 179.278 176.870 0.053 0.000 1.095 98 L CA 1.429 56.287 54.840 0.030 0.000 0.770 98 L CB -0.472 41.533 42.059 -0.089 0.000 0.914 98 L HN 0.219 nan 8.230 nan 0.000 0.439 99 E N 0.153 120.374 120.200 0.035 0.000 2.077 99 E HA -0.287 4.054 4.350 -0.016 0.000 0.193 99 E C 2.207 178.838 176.600 0.052 0.000 0.989 99 E CA 1.252 57.666 56.400 0.024 0.000 0.800 99 E CB -0.205 29.493 29.700 -0.003 0.000 0.746 99 E HN 0.426 nan 8.360 nan 0.000 0.452 100 Y N 1.311 121.607 120.300 -0.006 0.000 2.114 100 Y HA -0.283 4.257 4.550 -0.017 0.000 0.282 100 Y C 1.884 177.817 175.900 0.055 0.000 1.165 100 Y CA 2.043 60.155 58.100 0.020 0.000 1.148 100 Y CB -0.316 38.168 38.460 0.040 0.000 0.972 100 Y HN 0.050 nan 8.280 nan 0.000 0.504 101 L N 0.079 121.315 121.223 0.021 0.000 2.042 101 L HA -0.266 4.065 4.340 -0.016 0.000 0.210 101 L C 2.722 179.635 176.870 0.072 0.000 1.076 101 L CA 1.757 56.631 54.840 0.056 0.000 0.749 101 L CB -0.746 41.472 42.059 0.264 0.000 0.893 101 L HN 0.348 nan 8.230 nan 0.000 0.432 102 Q N 0.656 120.477 119.800 0.036 0.000 2.167 102 Q HA -0.186 4.145 4.340 -0.016 0.000 0.202 102 Q C 1.694 177.684 176.000 -0.016 0.000 0.970 102 Q CA 1.622 57.444 55.803 0.032 0.000 0.855 102 Q CB -0.099 28.646 28.738 0.012 0.000 0.911 102 Q HN 0.661 nan 8.270 nan 0.000 0.438 103 N N -0.405 118.240 118.700 -0.092 0.000 2.409 103 N HA -0.118 4.612 4.740 -0.016 0.000 0.179 103 N C 1.768 177.164 175.510 -0.191 0.000 1.032 103 N CA 0.410 53.388 53.050 -0.120 0.000 0.898 103 N CB 0.093 38.511 38.487 -0.114 0.000 0.971 103 N HN 0.028 nan 8.380 nan 0.000 0.441 104 R N 0.564 120.872 120.500 -0.320 0.000 2.090 104 R HA 0.117 4.447 4.340 -0.016 0.000 0.219 104 R C -0.345 175.786 176.300 -0.282 0.000 1.100 104 R CA 0.477 56.335 56.100 -0.402 0.000 0.991 104 R CB -0.198 29.658 30.300 -0.740 0.000 0.893 104 R HN -0.085 nan 8.270 nan 0.000 0.443 105 F N 1.672 121.541 119.950 -0.134 0.000 2.504 105 F HA 0.131 4.650 4.527 -0.013 0.000 0.369 105 F C 1.385 177.148 175.800 -0.062 0.000 1.082 105 F CA 0.327 58.281 58.000 -0.077 0.000 1.216 105 F CB 1.207 40.173 39.000 -0.057 0.000 1.108 105 F HN 0.159 nan 8.300 nan 0.000 0.554 106 E N 1.050 121.315 120.200 0.107 0.000 2.134 106 E HA -0.083 4.257 4.350 -0.016 0.000 0.194 106 E C 2.100 178.739 176.600 0.065 0.000 0.937 106 E CA 0.631 57.065 56.400 0.056 0.000 0.874 106 E CB 0.109 29.817 29.700 0.015 0.000 0.853 106 E HN 0.620 nan 8.360 nan 0.000 0.471 107 S N 0.900 116.646 115.700 0.076 0.000 2.351 107 S HA -0.111 4.349 4.470 -0.016 0.000 0.220 107 S C 1.447 176.078 174.600 0.052 0.000 1.035 107 S CA 1.629 59.865 58.200 0.059 0.000 1.031 107 S CB -0.093 63.143 63.200 0.060 0.000 0.928 107 S HN 0.150 nan 8.310 nan 0.000 0.433 108 S N 1.454 117.201 115.700 0.077 0.000 2.704 108 S HA 0.290 4.750 4.470 -0.016 0.000 0.241 108 S C 0.767 175.357 174.600 -0.017 0.000 1.264 108 S CA -0.355 57.834 58.200 -0.019 0.000 1.236 108 S CB 0.487 63.600 63.200 -0.146 0.000 0.928 108 S HN 0.613 nan 8.310 nan 0.000 0.492 109 E N 2.072 122.298 120.200 0.044 0.000 2.150 109 E HA -0.196 4.144 4.350 -0.016 0.000 0.193 109 E C 1.448 178.047 176.600 -0.003 0.000 0.985 109 E CA 1.023 57.451 56.400 0.047 0.000 0.814 109 E CB 0.051 29.776 29.700 0.041 0.000 0.752 109 E HN 0.667 nan 8.360 nan 0.000 0.466 110 E N 0.141 120.332 120.200 -0.016 0.000 2.106 110 E HA -0.187 4.154 4.350 -0.016 0.000 0.192 110 E C 2.243 178.813 176.600 -0.049 0.000 0.984 110 E CA 0.925 57.311 56.400 -0.023 0.000 0.806 110 E CB 0.048 29.738 29.700 -0.016 0.000 0.750 110 E HN 0.342 nan 8.360 nan 0.000 0.458 111 Q N 0.058 119.804 119.800 -0.091 0.000 2.079 111 Q HA -0.129 4.201 4.340 -0.016 0.000 0.200 111 Q C 2.275 178.185 176.000 -0.149 0.000 0.974 111 Q CA 1.163 56.884 55.803 -0.137 0.000 0.840 111 Q CB -0.129 28.489 28.738 -0.200 0.000 0.898 111 Q HN 0.219 nan 8.270 nan 0.000 0.430 112 A N 1.488 124.203 122.820 -0.175 0.000 1.883 112 A HA -0.253 4.057 4.320 -0.016 0.000 0.217 112 A C 2.043 179.607 177.584 -0.033 0.000 1.186 112 A CA 1.735 53.707 52.037 -0.109 0.000 0.624 112 A CB -0.590 18.405 19.000 -0.007 0.000 0.822 112 A HN 0.269 nan 8.150 nan 0.000 0.444 113 R N -0.393 120.095 120.500 -0.020 0.000 2.081 113 R HA -0.090 4.241 4.340 -0.016 0.000 0.235 113 R C 2.255 178.556 176.300 0.002 0.000 1.131 113 R CA 1.508 57.606 56.100 -0.003 0.000 0.960 113 R CB -0.436 29.863 30.300 -0.002 0.000 0.856 113 R HN 0.423 nan 8.270 nan 0.000 0.436 114 A N 0.296 123.113 122.820 -0.005 0.000 1.933 114 A HA -0.092 4.218 4.320 -0.016 0.000 0.218 114 A C 2.253 179.855 177.584 0.030 0.000 1.175 114 A CA 1.523 53.572 52.037 0.020 0.000 0.628 114 A CB -0.480 18.527 19.000 0.013 0.000 0.814 114 A HN 0.239 nan 8.150 nan 0.000 0.444 115 V N 0.180 120.096 119.914 0.002 0.000 2.343 115 V HA -0.335 3.776 4.120 -0.016 0.000 0.247 115 V C 2.751 178.889 176.094 0.073 0.000 1.051 115 V CA 2.374 64.701 62.300 0.047 0.000 1.036 115 V CB -0.807 31.041 31.823 0.042 0.000 0.654 115 V HN 0.838 nan 8.190 nan 0.000 0.451 116 Q N -0.623 119.197 119.800 0.034 0.000 2.030 116 Q HA -0.261 4.070 4.340 -0.016 0.000 0.204 116 Q C 2.260 178.278 176.000 0.030 0.000 0.986 116 Q CA 2.148 57.964 55.803 0.021 0.000 0.843 116 Q CB -0.139 28.604 28.738 0.008 0.000 0.904 116 Q HN 0.437 nan 8.270 nan 0.000 0.420 117 M N 0.023 119.640 119.600 0.028 0.000 2.229 117 M HA -0.049 4.421 4.480 -0.016 0.000 0.264 117 M C 2.263 178.576 176.300 0.022 0.000 1.063 117 M CA 1.130 56.441 55.300 0.019 0.000 1.114 117 M CB -0.852 31.759 32.600 0.018 0.000 1.387 117 M HN 0.139 nan 8.290 nan 0.000 0.420 118 S N 0.262 116.000 115.700 0.064 0.000 2.402 118 S HA -0.077 4.384 4.470 -0.016 0.000 0.229 118 S C 1.966 176.602 174.600 0.059 0.000 1.021 118 S CA 1.406 59.656 58.200 0.084 0.000 0.974 118 S CB -0.205 63.118 63.200 0.206 0.000 0.800 118 S HN 0.501 nan 8.310 nan 0.000 0.484 119 T N 2.089 116.701 114.554 0.096 0.000 2.821 119 T HA -0.015 4.326 4.350 -0.016 0.000 0.267 119 T C 1.688 176.418 174.700 0.050 0.000 1.046 119 T CA 0.990 63.167 62.100 0.128 0.000 1.139 119 T CB -0.108 68.886 68.868 0.211 0.000 0.871 119 T HN 0.404 nan 8.240 nan 0.000 0.454 120 K N 0.617 121.023 120.400 0.010 0.000 2.148 120 K HA 0.026 4.336 4.320 -0.016 0.000 0.204 120 K C 2.230 178.767 176.600 -0.104 0.000 1.050 120 K CA 0.641 56.912 56.287 -0.026 0.000 0.942 120 K CB -0.214 32.272 32.500 -0.024 0.000 0.724 120 K HN 0.144 nan 8.250 nan 0.000 0.446 121 V N 1.589 121.400 119.914 -0.173 0.000 2.358 121 V HA -0.215 3.895 4.120 -0.016 0.000 0.246 121 V C 2.115 177.834 176.094 -0.625 0.000 1.047 121 V CA 1.296 63.344 62.300 -0.420 0.000 1.035 121 V CB -0.336 31.241 31.823 -0.409 0.000 0.658 121 V HN 0.254 nan 8.190 nan 0.000 0.452 122 L N 0.131 121.178 121.223 -0.293 0.000 2.017 122 L HA -0.143 4.188 4.340 -0.016 0.000 0.208 122 L C 2.164 179.019 176.870 -0.025 0.000 1.073 122 L CA 1.926 56.695 54.840 -0.118 0.000 0.745 122 L CB -0.561 41.530 42.059 0.054 0.000 0.894 122 L HN 0.222 nan 8.230 nan 0.000 0.432 123 I N -0.714 119.853 120.570 -0.005 0.000 2.208 123 I HA -0.352 3.809 4.170 -0.016 0.000 0.245 123 I C 2.576 178.706 176.117 0.022 0.000 1.097 123 I CA 1.452 62.777 61.300 0.041 0.000 1.363 123 I CB -0.363 37.665 38.000 0.045 0.000 1.051 123 I HN 0.425 nan 8.210 nan 0.000 0.413 124 Q N -0.061 119.707 119.800 -0.054 0.000 2.061 124 Q HA -0.219 4.111 4.340 -0.016 0.000 0.204 124 Q C 2.273 178.340 176.000 0.111 0.000 0.984 124 Q CA 1.681 57.473 55.803 -0.019 0.000 0.846 124 Q CB -0.222 28.454 28.738 -0.103 0.000 0.902 124 Q HN 0.389 nan 8.270 nan 0.000 0.421 125 F N 0.484 120.456 119.950 0.035 0.000 2.171 125 F HA -0.138 4.386 4.527 -0.005 0.000 0.300 125 F C 2.050 177.870 175.800 0.033 0.000 1.090 125 F CA 0.810 58.828 58.000 0.029 0.000 1.293 125 F CB -0.754 38.262 39.000 0.026 0.000 1.013 125 F HN 0.040 nan 8.300 nan 0.000 0.486 126 L N -0.730 120.628 121.223 0.226 0.000 2.217 126 L HA -0.179 4.151 4.340 -0.016 0.000 0.211 126 L C 2.378 179.313 176.870 0.108 0.000 1.107 126 L CA 0.909 55.837 54.840 0.147 0.000 0.783 126 L CB -0.693 41.443 42.059 0.129 0.000 0.919 126 L HN 0.157 nan 8.230 nan 0.000 0.442 127 Q N 0.076 119.937 119.800 0.101 0.000 2.084 127 Q HA -0.238 4.092 4.340 -0.016 0.000 0.202 127 Q C 2.184 178.226 176.000 0.071 0.000 0.978 127 Q CA 1.509 57.357 55.803 0.074 0.000 0.844 127 Q CB -0.002 28.773 28.738 0.062 0.000 0.898 127 Q HN 0.345 nan 8.270 nan 0.000 0.426 128 K N 0.894 121.348 120.400 0.091 0.000 2.032 128 K HA -0.182 4.128 4.320 -0.016 0.000 0.209 128 K C 1.923 178.558 176.600 0.058 0.000 1.048 128 K CA 1.295 57.627 56.287 0.075 0.000 0.927 128 K CB -0.084 32.472 32.500 0.095 0.000 0.712 128 K HN 0.004 nan 8.250 nan 0.000 0.441 129 K N 0.100 120.539 120.400 0.065 0.000 2.097 129 K HA -0.047 4.264 4.320 -0.016 0.000 0.206 129 K C 0.974 177.598 176.600 0.040 0.000 1.049 129 K CA 1.290 57.606 56.287 0.048 0.000 0.933 129 K CB -0.004 32.528 32.500 0.055 0.000 0.717 129 K HN 0.170 nan 8.250 nan 0.000 0.442 130 A N 0.421 123.267 122.820 0.044 0.000 2.648 130 A HA 0.164 4.474 4.320 -0.016 0.000 0.269 130 A C 1.483 179.084 177.584 0.029 0.000 1.392 130 A CA 0.458 52.515 52.037 0.033 0.000 1.019 130 A CB -0.364 18.657 19.000 0.034 0.000 1.009 130 A HN 0.372 nan 8.150 nan 0.000 0.565 131 K N -0.502 119.915 120.400 0.028 0.000 2.147 131 K HA -0.195 4.115 4.320 -0.016 0.000 0.205 131 K C 1.795 178.406 176.600 0.019 0.000 1.049 131 K CA 2.000 58.302 56.287 0.025 0.000 0.936 131 K CB -1.689 30.825 32.500 0.024 0.000 0.722 131 K HN 0.848 nan 8.250 nan 0.000 0.446 132 N N 0.993 119.703 118.700 0.016 0.000 2.092 132 N HA 0.121 4.851 4.740 -0.016 0.000 0.189 132 N C 1.318 176.835 175.510 0.011 0.000 1.040 132 N CA 1.035 54.092 53.050 0.012 0.000 0.845 132 N CB -0.478 38.016 38.487 0.011 0.000 1.017 132 N HN 0.479 nan 8.380 nan 0.000 0.426 133 L N 0.859 122.089 121.223 0.011 0.000 2.510 133 L HA -0.027 4.303 4.340 -0.016 0.000 0.300 133 L C 0.903 177.779 176.870 0.010 0.000 1.283 133 L CA 0.165 55.010 54.840 0.009 0.000 0.834 133 L CB 0.144 42.208 42.059 0.009 0.000 1.085 133 L HN 0.666 nan 8.230 nan 0.000 0.545 134 D N 0.226 120.631 120.400 0.007 0.000 2.393 134 D HA 0.240 4.871 4.640 -0.016 0.000 0.246 134 D C -0.418 175.888 176.300 0.011 0.000 1.275 134 D CA -0.296 53.709 54.000 0.007 0.000 0.979 134 D CB 1.179 41.981 40.800 0.004 0.000 1.101 134 D HN 0.541 nan 8.370 nan 0.000 0.505 135 A N 0.776 123.602 122.820 0.010 0.000 2.340 135 A HA 0.447 4.757 4.320 -0.016 0.000 0.268 135 A C -0.112 177.479 177.584 0.011 0.000 1.100 135 A CA -0.402 51.642 52.037 0.012 0.000 0.803 135 A CB 0.289 19.294 19.000 0.009 0.000 1.043 135 A HN 0.482 nan 8.150 nan 0.000 0.488 136 I N 1.227 121.806 120.570 0.015 0.000 2.359 136 I HA 0.250 4.410 4.170 -0.016 0.000 0.294 136 I C 1.172 177.296 176.117 0.011 0.000 0.987 136 I CA 0.025 61.334 61.300 0.016 0.000 1.225 136 I CB 1.873 39.889 38.000 0.026 0.000 1.366 136 I HN 0.734 nan 8.210 nan 0.000 0.466 137 T N 3.123 117.680 114.554 0.006 0.000 2.908 137 T HA 0.236 4.576 4.350 -0.016 0.000 0.301 137 T C 0.201 174.901 174.700 -0.000 0.000 1.019 137 T CA -0.489 61.612 62.100 0.000 0.000 1.152 137 T CB -0.018 68.848 68.868 -0.004 0.000 0.966 137 T HN 0.746 nan 8.240 nan 0.000 0.540 138 T N 2.716 117.268 114.554 -0.004 0.000 2.888 138 T HA 0.650 4.990 4.350 -0.016 0.000 0.284 138 T C -2.624 172.065 174.700 -0.018 0.000 1.017 138 T CA -1.719 60.376 62.100 -0.008 0.000 1.022 138 T CB 0.693 69.558 68.868 -0.006 0.000 1.013 138 T HN 0.566 nan 8.240 nan 0.000 0.465 139 P HA 0.233 nan 4.420 nan 0.000 0.268 139 P C -0.591 176.686 177.300 -0.037 0.000 1.208 139 P CA -0.252 62.824 63.100 -0.040 0.000 0.777 139 P CB 0.211 31.876 31.700 -0.057 0.000 0.875 140 D N 2.346 122.722 120.400 -0.040 0.000 2.358 140 D HA 0.061 4.692 4.640 -0.016 0.000 0.258 140 D C -1.266 175.009 176.300 -0.043 0.000 1.223 140 D CA -1.596 52.382 54.000 -0.036 0.000 0.886 140 D CB 0.516 41.295 40.800 -0.035 0.000 1.120 140 D HN 0.157 nan 8.370 nan 0.000 0.482 141 P HA -0.159 nan 4.420 nan 0.000 0.216 141 P C 0.978 178.254 177.300 -0.040 0.000 1.150 141 P CA 1.277 64.353 63.100 -0.039 0.000 0.843 141 P CB 0.068 31.751 31.700 -0.029 0.000 0.787 142 T N -2.039 112.495 114.554 -0.034 0.000 2.896 142 T HA -0.061 4.280 4.350 -0.016 0.000 0.263 142 T C 1.773 176.450 174.700 -0.038 0.000 1.050 142 T CA 1.656 63.737 62.100 -0.032 0.000 1.140 142 T CB -1.425 67.428 68.868 -0.025 0.000 0.877 142 T HN 0.129 nan 8.240 nan 0.000 0.457 143 T N 2.479 117.007 114.554 -0.043 0.000 2.867 143 T HA -0.068 4.272 4.350 -0.016 0.000 0.268 143 T C 2.011 176.669 174.700 -0.071 0.000 1.057 143 T CA 0.875 62.945 62.100 -0.050 0.000 1.136 143 T CB -0.361 68.478 68.868 -0.050 0.000 0.874 143 T HN 0.288 nan 8.240 nan 0.000 0.466 144 N N 1.664 120.314 118.700 -0.082 0.000 2.084 144 N HA 0.003 4.734 4.740 -0.016 0.000 0.190 144 N C 2.146 177.601 175.510 -0.093 0.000 1.030 144 N CA 1.360 54.342 53.050 -0.114 0.000 0.849 144 N CB -0.683 37.734 38.487 -0.116 0.000 1.012 144 N HN 0.429 nan 8.380 nan 0.000 0.423 145 A N 0.225 123.008 122.820 -0.062 0.000 1.940 145 A HA -0.109 4.201 4.320 -0.016 0.000 0.219 145 A C 2.476 180.037 177.584 -0.038 0.000 1.176 145 A CA 1.842 53.853 52.037 -0.043 0.000 0.631 145 A CB -0.667 18.314 19.000 -0.032 0.000 0.814 145 A HN 0.273 nan 8.150 nan 0.000 0.446 146 S N -0.785 114.890 115.700 -0.042 0.000 2.371 146 S HA -0.076 4.385 4.470 -0.016 0.000 0.224 146 S C 1.847 176.423 174.600 -0.041 0.000 1.029 146 S CA 1.170 59.350 58.200 -0.034 0.000 0.978 146 S CB -0.382 62.798 63.200 -0.032 0.000 0.833 146 S HN 0.505 nan 8.310 nan 0.000 0.466 147 L N 1.856 123.040 121.223 -0.065 0.000 1.989 147 L HA -0.051 4.280 4.340 -0.016 0.000 0.211 147 L C 2.054 178.882 176.870 -0.069 0.000 1.071 147 L CA 1.586 56.377 54.840 -0.082 0.000 0.749 147 L CB -0.967 41.006 42.059 -0.144 0.000 0.890 147 L HN 0.199 nan 8.230 nan 0.000 0.431 148 L N -0.347 120.838 121.223 -0.063 0.000 2.021 148 L HA -0.280 4.050 4.340 -0.016 0.000 0.215 148 L C 2.671 179.562 176.870 0.036 0.000 1.074 148 L CA 2.670 57.512 54.840 0.003 0.000 0.760 148 L CB -1.323 40.738 42.059 0.003 0.000 0.889 148 L HN 0.646 nan 8.230 nan 0.000 0.433 149 T N -2.860 111.701 114.554 0.011 0.000 2.746 149 T HA -0.255 4.086 4.350 -0.016 0.000 0.267 149 T C 1.944 176.656 174.700 0.020 0.000 1.039 149 T CA 1.412 63.523 62.100 0.018 0.000 1.142 149 T CB -0.381 68.490 68.868 0.005 0.000 0.866 149 T HN 0.309 nan 8.240 nan 0.000 0.444 150 K N 1.102 121.504 120.400 0.004 0.000 2.002 150 K HA -0.006 4.304 4.320 -0.016 0.000 0.209 150 K C 2.371 178.973 176.600 0.003 0.000 1.048 150 K CA 1.185 57.472 56.287 -0.001 0.000 0.930 150 K CB -0.393 32.097 32.500 -0.016 0.000 0.714 150 K HN 0.375 nan 8.250 nan 0.000 0.438 151 L N 0.579 121.791 121.223 -0.018 0.000 2.131 151 L HA -0.175 4.155 4.340 -0.016 0.000 0.210 151 L C 2.270 179.194 176.870 0.089 0.000 1.092 151 L CA 1.232 56.035 54.840 -0.062 0.000 0.759 151 L CB -0.254 41.650 42.059 -0.258 0.000 0.903 151 L HN 0.298 nan 8.230 nan 0.000 0.435 152 Q N -0.665 119.229 119.800 0.156 0.000 2.451 152 Q HA 0.049 4.379 4.340 -0.016 0.000 0.206 152 Q C 2.095 178.152 176.000 0.094 0.000 0.947 152 Q CA 0.671 56.581 55.803 0.178 0.000 0.937 152 Q CB 0.160 28.977 28.738 0.131 0.000 1.025 152 Q HN 0.479 nan 8.270 nan 0.000 0.511 153 A N 0.288 123.147 122.820 0.065 0.000 2.123 153 A HA -0.012 4.299 4.320 -0.016 0.000 0.214 153 A C 0.718 178.330 177.584 0.048 0.000 1.152 153 A CA 0.082 52.145 52.037 0.045 0.000 0.728 153 A CB 0.144 19.162 19.000 0.029 0.000 0.814 153 A HN 0.272 nan 8.150 nan 0.000 0.464 154 Q N 1.003 120.838 119.800 0.058 0.000 2.492 154 Q HA 0.213 4.543 4.340 -0.016 0.000 0.238 154 Q C -0.049 175.995 176.000 0.073 0.000 1.045 154 Q CA -0.157 55.683 55.803 0.061 0.000 0.934 154 Q CB 0.277 29.052 28.738 0.061 0.000 1.276 154 Q HN 0.731 nan 8.270 nan 0.000 0.521 155 N N 0.327 119.076 118.700 0.082 0.000 2.317 155 N HA -0.073 4.658 4.740 -0.016 0.000 0.245 155 N C 0.437 176.018 175.510 0.117 0.000 1.294 155 N CA -0.194 52.911 53.050 0.091 0.000 0.924 155 N CB 0.516 39.059 38.487 0.093 0.000 1.186 155 N HN 0.391 nan 8.380 nan 0.000 0.495 156 Q N -0.854 119.015 119.800 0.115 0.000 2.170 156 Q HA -0.157 4.173 4.340 -0.016 0.000 0.203 156 Q C 1.449 177.532 176.000 0.138 0.000 0.976 156 Q CA 1.196 57.059 55.803 0.101 0.000 0.858 156 Q CB -0.455 28.330 28.738 0.079 0.000 0.907 156 Q HN 0.778 nan 8.270 nan 0.000 0.433 157 W N 1.265 122.572 121.300 0.012 0.000 2.355 157 W HA -0.150 4.501 4.660 -0.014 0.000 0.309 157 W C 1.660 178.192 176.519 0.022 0.000 1.206 157 W CA 0.970 58.323 57.345 0.013 0.000 1.284 157 W CB -0.328 29.138 29.460 0.010 0.000 1.145 157 W HN 0.122 nan 8.180 nan 0.000 0.502 158 L N 0.566 121.954 121.223 0.275 0.000 2.083 158 L HA -0.265 4.066 4.340 -0.016 0.000 0.209 158 L C 2.797 179.700 176.870 0.056 0.000 1.083 158 L CA 1.406 56.343 54.840 0.162 0.000 0.752 158 L CB -0.959 41.188 42.059 0.147 0.000 0.899 158 L HN 0.033 nan 8.230 nan 0.000 0.433 159 Q N -0.260 119.584 119.800 0.074 0.000 2.079 159 Q HA -0.203 4.128 4.340 -0.016 0.000 0.200 159 Q C 1.787 177.817 176.000 0.049 0.000 0.974 159 Q CA 1.395 57.264 55.803 0.110 0.000 0.840 159 Q CB -0.121 28.705 28.738 0.146 0.000 0.898 159 Q HN 0.479 nan 8.270 nan 0.000 0.430 160 D N 0.211 120.578 120.400 -0.054 0.000 2.123 160 D HA -0.145 4.485 4.640 -0.016 0.000 0.196 160 D C 1.851 178.077 176.300 -0.123 0.000 0.992 160 D CA 1.066 54.984 54.000 -0.136 0.000 0.833 160 D CB -0.013 40.632 40.800 -0.259 0.000 0.954 160 D HN 0.161 nan 8.370 nan 0.000 0.455 161 M N 0.269 119.771 119.600 -0.164 0.000 2.132 161 M HA -0.091 4.380 4.480 -0.016 0.000 0.263 161 M C 2.178 178.480 176.300 0.003 0.000 1.065 161 M CA 1.108 56.361 55.300 -0.078 0.000 1.122 161 M CB -1.140 31.420 32.600 -0.067 0.000 1.365 161 M HN -0.030 nan 8.290 nan 0.000 0.411 162 T N 0.526 115.074 114.554 -0.009 0.000 2.684 162 T HA -0.138 4.202 4.350 -0.016 0.000 0.267 162 T C 1.806 176.529 174.700 0.039 0.000 1.036 162 T CA 2.073 64.149 62.100 -0.039 0.000 1.148 162 T CB -0.391 68.388 68.868 -0.149 0.000 0.863 162 T HN 0.404 nan 8.240 nan 0.000 0.436 163 T N 0.823 115.459 114.554 0.136 0.000 2.708 163 T HA -0.162 4.179 4.350 -0.016 0.000 0.266 163 T C 1.751 176.551 174.700 0.166 0.000 1.037 163 T CA 1.382 63.597 62.100 0.192 0.000 1.146 163 T CB -0.486 68.424 68.868 0.070 0.000 0.865 163 T HN 0.609 nan 8.240 nan 0.000 0.435 164 H N 0.860 119.949 119.070 0.030 0.000 2.353 164 H HA -0.001 4.545 4.556 -0.016 0.000 0.300 164 H C 2.249 177.600 175.328 0.039 0.000 1.090 164 H CA 1.136 57.201 56.048 0.028 0.000 1.327 164 H CB -0.255 29.491 29.762 -0.027 0.000 1.383 164 H HN 0.283 nan 8.280 nan 0.000 0.508 165 L N 0.416 121.508 121.223 -0.219 0.000 2.017 165 L HA -0.193 4.137 4.340 -0.016 0.000 0.208 165 L C 2.844 179.640 176.870 -0.123 0.000 1.073 165 L CA 1.031 55.716 54.840 -0.259 0.000 0.745 165 L CB -0.351 41.618 42.059 -0.150 0.000 0.894 165 L HN 0.304 nan 8.230 nan 0.000 0.432 166 I N -0.219 120.326 120.570 -0.042 0.000 2.163 166 I HA -0.337 3.823 4.170 -0.016 0.000 0.243 166 I C 2.451 178.632 176.117 0.106 0.000 1.085 166 I CA 1.453 62.775 61.300 0.036 0.000 1.347 166 I CB -0.236 37.828 38.000 0.106 0.000 1.044 166 I HN 0.214 nan 8.210 nan 0.000 0.408 167 L N 0.138 121.427 121.223 0.110 0.000 2.046 167 L HA -0.212 4.119 4.340 -0.016 0.000 0.208 167 L C 2.775 179.697 176.870 0.088 0.000 1.077 167 L CA 1.319 56.244 54.840 0.142 0.000 0.747 167 L CB -0.600 41.558 42.059 0.165 0.000 0.896 167 L HN 0.251 nan 8.230 nan 0.000 0.432 168 R N -0.341 120.155 120.500 -0.006 0.000 2.075 168 R HA -0.170 4.161 4.340 -0.016 0.000 0.232 168 R C 2.542 178.871 176.300 0.048 0.000 1.126 168 R CA 1.693 57.784 56.100 -0.014 0.000 0.963 168 R CB -0.249 29.956 30.300 -0.157 0.000 0.858 168 R HN 0.209 nan 8.270 nan 0.000 0.435 169 S N -0.199 115.548 115.700 0.078 0.000 2.368 169 S HA -0.160 4.300 4.470 -0.016 0.000 0.225 169 S C 1.710 176.495 174.600 0.309 0.000 1.030 169 S CA 1.061 59.386 58.200 0.208 0.000 0.999 169 S CB -0.431 62.895 63.200 0.211 0.000 0.844 169 S HN 0.472 nan 8.310 nan 0.000 0.459 170 F N 2.587 122.492 119.950 -0.076 0.000 2.146 170 F HA 0.119 4.639 4.527 -0.011 0.000 0.298 170 F C 2.212 177.910 175.800 -0.171 0.000 1.096 170 F CA 1.649 59.350 58.000 -0.499 0.000 1.275 170 F CB -0.722 37.885 39.000 -0.655 0.000 1.008 170 F HN 0.203 nan 8.300 nan 0.000 0.480 171 K N 0.483 120.840 120.400 -0.070 0.000 2.009 171 K HA -0.235 4.076 4.320 -0.016 0.000 0.210 171 K C 1.997 178.567 176.600 -0.050 0.000 1.049 171 K CA 2.139 58.354 56.287 -0.120 0.000 0.929 171 K CB -0.318 32.161 32.500 -0.034 0.000 0.714 171 K HN 0.349 nan 8.250 nan 0.000 0.440 172 E N -0.371 119.858 120.200 0.049 0.000 2.077 172 E HA -0.205 4.136 4.350 -0.016 0.000 0.193 172 E C 1.914 178.592 176.600 0.130 0.000 0.989 172 E CA 1.338 57.790 56.400 0.087 0.000 0.800 172 E CB -0.224 29.550 29.700 0.124 0.000 0.746 172 E HN 0.299 nan 8.360 nan 0.000 0.452 173 F N 1.273 121.259 119.950 0.061 0.000 2.126 173 F HA -0.185 4.332 4.527 -0.015 0.000 0.299 173 F C 1.941 177.742 175.800 0.002 0.000 1.096 173 F CA 1.316 59.381 58.000 0.109 0.000 1.255 173 F CB -0.013 39.167 39.000 0.301 0.000 0.997 173 F HN -0.072 nan 8.300 nan 0.000 0.479 174 L N -0.532 120.684 121.223 -0.012 0.000 2.109 174 L HA -0.196 4.135 4.340 -0.016 0.000 0.207 174 L C 2.440 179.243 176.870 -0.112 0.000 1.086 174 L CA 1.087 55.845 54.840 -0.135 0.000 0.760 174 L CB -0.759 41.108 42.059 -0.319 0.000 0.910 174 L HN 0.185 nan 8.230 nan 0.000 0.437 175 Q N -0.495 119.255 119.800 -0.083 0.000 2.084 175 Q HA -0.179 4.151 4.340 -0.016 0.000 0.202 175 Q C 2.435 178.413 176.000 -0.037 0.000 0.978 175 Q CA 1.844 57.617 55.803 -0.051 0.000 0.844 175 Q CB -0.098 28.621 28.738 -0.030 0.000 0.898 175 Q HN 0.407 nan 8.270 nan 0.000 0.426 176 S N 0.368 116.044 115.700 -0.040 0.000 2.383 176 S HA -0.105 4.356 4.470 -0.016 0.000 0.227 176 S C 2.116 176.678 174.600 -0.063 0.000 1.026 176 S CA 1.047 59.243 58.200 -0.006 0.000 0.981 176 S CB -0.100 63.122 63.200 0.036 0.000 0.818 176 S HN 0.263 nan 8.310 nan 0.000 0.472 177 S N 1.601 117.196 115.700 -0.174 0.000 2.368 177 S HA -0.034 4.426 4.470 -0.016 0.000 0.225 177 S C 1.778 176.354 174.600 -0.041 0.000 1.030 177 S CA 0.800 58.911 58.200 -0.148 0.000 0.999 177 S CB -0.425 62.673 63.200 -0.170 0.000 0.844 177 S HN 0.268 nan 8.310 nan 0.000 0.459 178 L N 2.113 123.315 121.223 -0.035 0.000 2.042 178 L HA -0.034 4.296 4.340 -0.016 0.000 0.210 178 L C 2.374 179.249 176.870 0.009 0.000 1.076 178 L CA 1.716 56.552 54.840 -0.007 0.000 0.749 178 L CB -0.667 41.383 42.059 -0.016 0.000 0.893 178 L HN 0.203 nan 8.230 nan 0.000 0.432 179 R N -0.864 119.643 120.500 0.013 0.000 2.081 179 R HA -0.154 4.176 4.340 -0.016 0.000 0.235 179 R C 2.108 178.446 176.300 0.063 0.000 1.131 179 R CA 1.473 57.590 56.100 0.029 0.000 0.960 179 R CB -0.302 30.020 30.300 0.037 0.000 0.856 179 R HN 0.430 nan 8.270 nan 0.000 0.436 180 A N 0.885 123.772 122.820 0.111 0.000 1.897 180 A HA -0.059 4.251 4.320 -0.016 0.000 0.215 180 A C 2.165 179.871 177.584 0.203 0.000 1.181 180 A CA 0.996 53.177 52.037 0.240 0.000 0.620 180 A CB -0.462 18.674 19.000 0.228 0.000 0.821 180 A HN 0.349 nan 8.150 nan 0.000 0.443 181 L N -0.879 120.409 121.223 0.108 0.000 2.191 181 L HA -0.160 4.170 4.340 -0.016 0.000 0.212 181 L C 2.768 179.675 176.870 0.062 0.000 1.103 181 L CA 0.914 55.806 54.840 0.088 0.000 0.769 181 L CB -0.415 41.677 42.059 0.055 0.000 0.908 181 L HN 0.354 nan 8.230 nan 0.000 0.438 182 R N 0.021 120.542 120.500 0.036 0.000 2.081 182 R HA -0.177 4.154 4.340 -0.016 0.000 0.235 182 R C 1.786 178.071 176.300 -0.024 0.000 1.131 182 R CA 1.329 57.430 56.100 0.001 0.000 0.960 182 R CB -0.188 30.101 30.300 -0.018 0.000 0.856 182 R HN 0.477 nan 8.270 nan 0.000 0.436 183 Q N -0.459 119.308 119.800 -0.054 0.000 2.373 183 Q HA 0.130 4.461 4.340 -0.016 0.000 0.206 183 Q C 0.219 176.181 176.000 -0.062 0.000 0.942 183 Q CA 0.203 55.894 55.803 -0.185 0.000 0.953 183 Q CB 0.434 28.840 28.738 -0.552 0.000 1.022 183 Q HN 0.251 nan 8.270 nan 0.000 0.502 184 M N 0.000 119.646 119.600 0.076 0.000 2.572 184 M HA 0.000 4.471 4.480 -0.016 0.000 0.227 184 M CA 0.000 55.382 55.300 0.136 0.000 0.988 184 M CB 0.000 32.699 32.600 0.166 0.000 1.302 184 M HN 0.000 nan 8.290 nan 0.000 0.411