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 1uw9_1_P DATA FIRST_RESID 1 DATA SEQUENCE MMVWTPVNNK MFETFSYLPP LTDEQIAAQV DYIVANGWIP CLEFAEADKA DATA SEQUENCE YVSNESAIRF GSVSCLYYDN RYWTMWKLPM FGCRDPMQVL REIVACTKAF DATA SEQUENCE PDAYVRLVAF DNQKQVQIMG FLVQRPKSAR DWQPANKRSV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 M N 3.001 122.640 119.600 0.065 0.000 2.423 2 M HA 0.603 5.083 4.480 -0.000 0.000 0.335 2 M C -0.495 175.871 176.300 0.109 0.000 1.177 2 M CA -0.807 54.540 55.300 0.078 0.000 1.038 2 M CB 1.589 34.244 32.600 0.091 0.000 1.641 2 M HN 0.396 nan 8.290 nan 0.000 0.455 3 V N 2.309 122.281 119.914 0.096 0.000 2.370 3 V HA 0.257 4.377 4.120 -0.000 0.000 0.279 3 V C -0.384 175.806 176.094 0.160 0.000 1.029 3 V CA -0.873 61.500 62.300 0.120 0.000 0.870 3 V CB 1.556 33.420 31.823 0.068 0.000 0.984 3 V HN 0.804 nan 8.190 nan 0.000 0.451 4 W N 4.462 125.774 121.300 0.020 0.000 2.368 4 W HA 0.124 4.784 4.660 0.000 0.000 0.316 4 W C 0.552 177.082 176.519 0.018 0.000 1.375 4 W CA 0.118 57.479 57.345 0.027 0.000 1.261 4 W CB 1.123 30.608 29.460 0.043 0.000 1.298 4 W HN 0.607 nan 8.180 nan 0.000 0.539 5 T N 7.971 122.333 114.554 -0.320 0.000 2.870 5 T HA 0.115 4.465 4.350 -0.000 0.000 0.300 5 T C -1.038 173.587 174.700 -0.125 0.000 0.989 5 T CA -1.287 60.696 62.100 -0.195 0.000 1.139 5 T CB 1.295 70.025 68.868 -0.229 0.000 0.920 5 T HN 0.377 nan 8.240 nan 0.000 0.537 6 P HA 0.172 nan 4.420 nan 0.000 0.251 6 P C -0.282 177.007 177.300 -0.020 0.000 1.223 6 P CA 0.107 63.218 63.100 0.019 0.000 0.796 6 P CB 0.235 31.958 31.700 0.038 0.000 1.068 7 V N 0.387 120.268 119.914 -0.054 0.000 2.864 7 V HA 0.309 4.429 4.120 -0.000 0.000 0.314 7 V C -0.150 175.893 176.094 -0.086 0.000 1.073 7 V CA -0.964 61.303 62.300 -0.056 0.000 0.956 7 V CB 1.684 33.476 31.823 -0.051 0.000 1.023 7 V HN -0.176 nan 8.190 nan 0.000 0.435 8 N N 2.601 121.256 118.700 -0.075 0.000 2.402 8 N HA 0.243 4.983 4.740 -0.000 0.000 0.252 8 N C 0.004 175.494 175.510 -0.032 0.000 1.118 8 N CA 0.075 53.103 53.050 -0.037 0.000 0.945 8 N CB 0.056 38.531 38.487 -0.020 0.000 1.147 8 N HN 0.773 nan 8.380 nan 0.000 0.495 9 N N 1.646 120.333 118.700 -0.022 0.000 2.571 9 N HA 0.035 4.775 4.740 -0.000 0.000 0.298 9 N C -0.745 174.795 175.510 0.050 0.000 1.671 9 N CA -0.319 52.718 53.050 -0.021 0.000 0.900 9 N CB 0.232 38.644 38.487 -0.125 0.000 1.365 9 N HN 0.259 nan 8.380 nan 0.000 0.493 10 K N 0.944 121.395 120.400 0.084 0.000 2.436 10 K HA 0.115 4.435 4.320 -0.000 0.000 0.275 10 K C 0.306 177.028 176.600 0.204 0.000 0.999 10 K CA 0.291 56.615 56.287 0.061 0.000 0.980 10 K CB 0.912 33.368 32.500 -0.073 0.000 0.919 10 K HN 0.241 nan 8.250 nan 0.000 0.484 11 M N 1.136 120.835 119.600 0.165 0.000 2.872 11 M HA 0.388 4.868 4.480 -0.000 0.000 0.290 11 M C -0.124 176.322 176.300 0.243 0.000 1.180 11 M CA -0.552 54.871 55.300 0.205 0.000 0.839 11 M CB 0.441 33.128 32.600 0.146 0.000 1.667 11 M HN 0.507 nan 8.290 nan 0.000 0.512 12 F N 0.521 120.571 119.950 0.167 0.000 2.505 12 F HA 0.195 4.722 4.527 0.000 0.000 0.383 12 F C 0.270 176.109 175.800 0.065 0.000 1.509 12 F CA -0.036 58.032 58.000 0.114 0.000 1.101 12 F CB 0.467 39.527 39.000 0.100 0.000 1.367 12 F HN 0.535 nan 8.300 nan 0.000 0.523 13 E N -0.962 119.323 120.200 0.142 0.000 3.365 13 E HA -0.258 4.092 4.350 -0.000 0.000 0.286 13 E C 0.041 176.702 176.600 0.101 0.000 1.466 13 E CA 1.244 57.689 56.400 0.074 0.000 1.995 13 E CB -1.090 28.587 29.700 -0.037 0.000 1.981 13 E HN 0.182 nan 8.360 nan 0.000 0.495 14 T N 1.052 115.585 114.554 -0.034 0.000 2.831 14 T HA 0.219 4.569 4.350 -0.000 0.000 0.291 14 T C 0.882 175.510 174.700 -0.119 0.000 0.981 14 T CA 1.263 63.231 62.100 -0.221 0.000 1.174 14 T CB -0.598 67.985 68.868 -0.474 0.000 0.929 14 T HN 0.438 nan 8.240 nan 0.000 0.532 15 F N 0.493 120.516 119.950 0.122 0.000 2.544 15 F HA -0.302 4.225 4.527 -0.000 0.000 0.389 15 F C 1.850 177.735 175.800 0.142 0.000 0.588 15 F CA 0.291 58.341 58.000 0.082 0.000 1.461 15 F CB -2.088 36.884 39.000 -0.046 0.000 1.995 15 F HN 0.571 nan 8.300 nan 0.000 0.282 16 S N -1.061 114.859 115.700 0.366 0.000 2.555 16 S HA -0.067 4.403 4.470 -0.000 0.000 0.230 16 S C 0.842 175.559 174.600 0.196 0.000 0.978 16 S CA 0.767 59.135 58.200 0.280 0.000 0.934 16 S CB -0.230 63.138 63.200 0.279 0.000 0.766 16 S HN 0.502 nan 8.310 nan 0.000 0.533 17 Y N 1.177 121.602 120.300 0.210 0.000 2.457 17 Y HA 0.401 4.951 4.550 -0.000 0.000 0.263 17 Y C 0.674 176.680 175.900 0.178 0.000 1.164 17 Y CA -0.370 57.856 58.100 0.210 0.000 1.274 17 Y CB -0.123 38.441 38.460 0.173 0.000 1.097 17 Y HN 0.150 nan 8.280 nan 0.000 0.523 18 L N 0.512 121.892 121.223 0.261 0.000 2.387 18 L HA 0.394 4.734 4.340 -0.000 0.000 0.266 18 L C -2.042 174.895 176.870 0.111 0.000 1.059 18 L CA -2.287 52.645 54.840 0.153 0.000 0.801 18 L CB 0.393 42.501 42.059 0.081 0.000 1.223 18 L HN -0.154 nan 8.230 nan 0.000 0.456 19 P HA 0.098 nan 4.420 nan 0.000 0.268 19 P C -2.468 174.855 177.300 0.038 0.000 1.208 19 P CA -0.730 62.406 63.100 0.060 0.000 0.777 19 P CB -0.325 31.395 31.700 0.035 0.000 0.875 20 P HA 0.000 nan 4.420 nan 0.000 0.264 20 P C -0.345 176.946 177.300 -0.015 0.000 1.183 20 P CA 0.461 63.577 63.100 0.026 0.000 0.763 20 P CB 0.208 31.935 31.700 0.045 0.000 0.807 21 L N 2.575 123.772 121.223 -0.042 0.000 2.455 21 L HA 0.117 4.457 4.340 -0.000 0.000 0.272 21 L C 1.475 178.316 176.870 -0.050 0.000 1.174 21 L CA -0.221 54.565 54.840 -0.090 0.000 0.869 21 L CB -0.047 41.920 42.059 -0.153 0.000 1.130 21 L HN 0.476 nan 8.230 nan 0.000 0.474 22 T N -1.850 112.670 114.554 -0.057 0.000 2.766 22 T HA 0.029 4.379 4.350 -0.000 0.000 0.295 22 T C 0.852 175.536 174.700 -0.027 0.000 1.024 22 T CA -0.760 61.319 62.100 -0.034 0.000 1.018 22 T CB 0.977 69.823 68.868 -0.036 0.000 1.002 22 T HN 0.508 nan 8.240 nan 0.000 0.532 23 D N -0.017 120.375 120.400 -0.013 0.000 2.149 23 D HA -0.112 4.528 4.640 -0.000 0.000 0.198 23 D C 1.857 178.155 176.300 -0.004 0.000 0.990 23 D CA 1.419 55.419 54.000 -0.001 0.000 0.839 23 D CB -0.253 40.546 40.800 -0.000 0.000 0.948 23 D HN 0.877 nan 8.370 nan 0.000 0.460 24 E N 0.399 120.590 120.200 -0.016 0.000 2.110 24 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 24 E C 1.944 178.521 176.600 -0.039 0.000 0.988 24 E CA 0.891 57.278 56.400 -0.021 0.000 0.804 24 E CB 0.133 29.819 29.700 -0.025 0.000 0.745 24 E HN 0.314 nan 8.360 nan 0.000 0.458 25 Q N -0.025 119.734 119.800 -0.068 0.000 2.119 25 Q HA -0.112 4.228 4.340 -0.000 0.000 0.201 25 Q C 2.276 178.199 176.000 -0.128 0.000 0.972 25 Q CA 1.184 56.910 55.803 -0.128 0.000 0.847 25 Q CB 0.026 28.656 28.738 -0.180 0.000 0.903 25 Q HN 0.388 nan 8.270 nan 0.000 0.433 26 I N 0.588 121.125 120.570 -0.054 0.000 2.179 26 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 26 I C 2.425 178.604 176.117 0.103 0.000 1.088 26 I CA 0.966 62.302 61.300 0.060 0.000 1.357 26 I CB -0.407 37.676 38.000 0.139 0.000 1.051 26 I HN 0.154 nan 8.210 nan 0.000 0.409 27 A N 0.775 123.630 122.820 0.058 0.000 1.940 27 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 27 A C 2.521 180.143 177.584 0.063 0.000 1.176 27 A CA 2.038 54.111 52.037 0.060 0.000 0.631 27 A CB -0.864 18.157 19.000 0.034 0.000 0.814 27 A HN 0.458 nan 8.150 nan 0.000 0.446 28 A N -1.337 121.499 122.820 0.028 0.000 1.933 28 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 28 A C 2.109 179.738 177.584 0.076 0.000 1.175 28 A CA 1.626 53.678 52.037 0.024 0.000 0.628 28 A CB -0.406 18.572 19.000 -0.036 0.000 0.814 28 A HN 0.488 nan 8.150 nan 0.000 0.444 29 Q N -0.234 119.613 119.800 0.078 0.000 2.119 29 Q HA -0.086 4.254 4.340 -0.000 0.000 0.201 29 Q C 2.313 178.512 176.000 0.333 0.000 0.972 29 Q CA 1.554 57.482 55.803 0.209 0.000 0.847 29 Q CB -0.831 28.019 28.738 0.187 0.000 0.903 29 Q HN 0.492 nan 8.270 nan 0.000 0.433 30 V N 1.801 121.870 119.914 0.257 0.000 2.407 30 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 30 V C 1.716 177.908 176.094 0.165 0.000 1.055 30 V CA 1.840 64.264 62.300 0.206 0.000 1.049 30 V CB -0.525 31.386 31.823 0.147 0.000 0.662 30 V HN 0.224 nan 8.190 nan 0.000 0.455 31 D N -0.892 119.594 120.400 0.143 0.000 2.117 31 D HA -0.204 4.436 4.640 -0.000 0.000 0.197 31 D C 1.938 178.316 176.300 0.130 0.000 0.987 31 D CA 1.429 55.493 54.000 0.107 0.000 0.829 31 D CB -0.280 40.572 40.800 0.086 0.000 0.961 31 D HN 0.550 nan 8.370 nan 0.000 0.460 32 Y N 1.409 121.743 120.300 0.058 0.000 2.165 32 Y HA -0.176 4.374 4.550 -0.000 0.000 0.286 32 Y C 2.204 178.127 175.900 0.037 0.000 1.155 32 Y CA 1.114 59.248 58.100 0.057 0.000 1.164 32 Y CB -0.428 38.117 38.460 0.142 0.000 0.978 32 Y HN -0.076 nan 8.280 nan 0.000 0.513 33 I N -1.284 119.387 120.570 0.169 0.000 2.127 33 I HA -0.345 3.825 4.170 -0.000 0.000 0.241 33 I C 2.235 178.306 176.117 -0.077 0.000 1.075 33 I CA 1.538 62.927 61.300 0.149 0.000 1.334 33 I CB -0.660 37.486 38.000 0.244 0.000 1.040 33 I HN 0.050 nan 8.210 nan 0.000 0.405 34 V N 0.891 120.783 119.914 -0.037 0.000 2.358 34 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 34 V C 2.702 178.701 176.094 -0.157 0.000 1.047 34 V CA 1.816 64.078 62.300 -0.063 0.000 1.035 34 V CB -0.987 30.831 31.823 -0.007 0.000 0.658 34 V HN 0.495 nan 8.190 nan 0.000 0.452 35 A N 0.226 122.938 122.820 -0.181 0.000 1.978 35 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 35 A C 1.952 179.307 177.584 -0.382 0.000 1.170 35 A CA 2.020 53.926 52.037 -0.218 0.000 0.636 35 A CB -0.537 18.370 19.000 -0.155 0.000 0.810 35 A HN 0.620 nan 8.150 nan 0.000 0.448 36 N N -1.078 117.212 118.700 -0.683 0.000 2.336 36 N HA 0.114 4.854 4.740 -0.000 0.000 0.189 36 N C 1.018 175.995 175.510 -0.887 0.000 1.113 36 N CA 0.864 53.279 53.050 -1.059 0.000 0.858 36 N CB 0.347 37.491 38.487 -2.239 0.000 0.970 36 N HN 0.609 nan 8.380 nan 0.000 0.471 37 G N 0.833 109.338 108.800 -0.492 0.000 2.198 37 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.260 37 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.260 37 G C -0.211 174.653 174.900 -0.060 0.000 1.025 37 G CA -0.127 44.843 45.100 -0.218 0.000 0.769 37 G HN 0.216 nan 8.290 nan 0.000 0.507 38 W N -0.688 120.605 121.300 -0.011 0.000 2.183 38 W HA 0.668 5.328 4.660 -0.000 0.000 0.348 38 W C 0.777 177.318 176.519 0.036 0.000 1.257 38 W CA -1.605 55.749 57.345 0.015 0.000 1.324 38 W CB 0.250 29.697 29.460 -0.022 0.000 1.144 38 W HN 0.063 nan 8.180 nan 0.000 0.622 39 I N 4.075 124.837 120.570 0.321 0.000 2.297 39 I HA 0.145 4.315 4.170 -0.000 0.000 0.291 39 I C -1.964 174.211 176.117 0.097 0.000 1.033 39 I CA -1.888 59.527 61.300 0.192 0.000 1.253 39 I CB 0.585 38.724 38.000 0.232 0.000 1.396 39 I HN -0.185 nan 8.210 nan 0.000 0.476 40 P HA 0.185 nan 4.420 nan 0.000 0.275 40 P C -0.784 176.503 177.300 -0.021 0.000 1.228 40 P CA -0.428 62.670 63.100 -0.003 0.000 0.786 40 P CB 1.096 32.814 31.700 0.031 0.000 0.927 41 C N 3.158 122.428 119.300 -0.050 0.000 3.171 41 C HA 0.598 5.058 4.460 -0.000 0.000 0.336 41 C C -1.501 173.510 174.990 0.034 0.000 1.198 41 C CA -0.512 58.528 59.018 0.036 0.000 1.319 41 C CB 0.265 28.092 27.740 0.146 0.000 1.682 41 C HN 0.459 nan 8.230 nan 0.000 0.497 42 L N 3.650 124.968 121.223 0.159 0.000 2.334 42 L HA 0.718 5.058 4.340 -0.000 0.000 0.273 42 L C -0.196 176.854 176.870 0.300 0.000 1.013 42 L CA -0.185 54.757 54.840 0.169 0.000 0.816 42 L CB 1.751 43.901 42.059 0.152 0.000 1.278 42 L HN 0.678 nan 8.230 nan 0.000 0.431 43 E N 2.033 122.410 120.200 0.294 0.000 2.367 43 E HA 0.629 4.979 4.350 -0.000 0.000 0.273 43 E C -1.614 175.325 176.600 0.565 0.000 0.903 43 E CA -0.653 55.985 56.400 0.396 0.000 0.764 43 E CB 3.004 32.883 29.700 0.299 0.000 1.252 43 E HN 0.384 nan 8.360 nan 0.000 0.446 44 F N -0.685 119.426 119.950 0.267 0.000 2.662 44 F HA 0.917 5.444 4.527 -0.000 0.000 0.312 44 F C -1.475 174.107 175.800 -0.363 0.000 1.113 44 F CA -1.034 56.955 58.000 -0.019 0.000 0.951 44 F CB 1.480 40.374 39.000 -0.177 0.000 1.344 44 F HN 0.512 nan 8.300 nan 0.000 0.462 45 A N 1.250 123.687 122.820 -0.638 0.000 2.566 45 A HA 0.568 4.888 4.320 -0.000 0.000 0.297 45 A C -1.084 176.274 177.584 -0.377 0.000 1.059 45 A CA -0.775 50.789 52.037 -0.788 0.000 0.691 45 A CB 1.310 19.343 19.000 -1.611 0.000 1.282 45 A HN 1.021 nan 8.150 nan 0.000 0.401 46 E N 1.497 121.571 120.200 -0.211 0.000 2.408 46 E HA 0.472 4.822 4.350 -0.000 0.000 0.259 46 E C 1.132 177.723 176.600 -0.015 0.000 1.110 46 E CA -0.080 56.291 56.400 -0.049 0.000 0.929 46 E CB 0.911 30.610 29.700 -0.002 0.000 0.971 46 E HN 0.906 nan 8.360 nan 0.000 0.438 47 A N 2.706 125.596 122.820 0.118 0.000 1.927 47 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 47 A C 1.612 179.261 177.584 0.109 0.000 1.185 47 A CA 2.100 54.279 52.037 0.238 0.000 0.639 47 A CB -0.749 18.407 19.000 0.260 0.000 0.820 47 A HN 0.763 nan 8.150 nan 0.000 0.451 48 D N -0.542 119.899 120.400 0.067 0.000 2.310 48 D HA -0.050 4.590 4.640 -0.000 0.000 0.212 48 D C 1.129 177.439 176.300 0.017 0.000 0.965 48 D CA 0.884 54.917 54.000 0.055 0.000 0.879 48 D CB 0.019 40.847 40.800 0.047 0.000 0.921 48 D HN 0.348 nan 8.370 nan 0.000 0.510 49 K N -0.164 120.201 120.400 -0.058 0.000 2.455 49 K HA 0.345 4.665 4.320 -0.000 0.000 0.206 49 K C 1.075 177.564 176.600 -0.186 0.000 1.027 49 K CA -0.109 56.118 56.287 -0.100 0.000 1.113 49 K CB 1.317 33.731 32.500 -0.142 0.000 0.850 49 K HN -0.034 nan 8.250 nan 0.000 0.503 50 A N 0.064 122.747 122.820 -0.229 0.000 1.943 50 A HA 0.081 4.401 4.320 -0.000 0.000 0.213 50 A C 0.379 177.820 177.584 -0.238 0.000 1.181 50 A CA 0.738 52.545 52.037 -0.383 0.000 0.653 50 A CB -0.030 18.451 19.000 -0.866 0.000 0.833 50 A HN 0.187 nan 8.150 nan 0.000 0.451 51 Y N -1.552 118.733 120.300 -0.026 0.000 2.387 51 Y HA 0.460 5.010 4.550 -0.000 0.000 0.336 51 Y C 0.500 176.376 175.900 -0.039 0.000 1.067 51 Y CA -0.958 57.089 58.100 -0.090 0.000 1.114 51 Y CB 1.411 39.799 38.460 -0.120 0.000 1.208 51 Y HN -0.086 nan 8.280 nan 0.000 0.458 52 V N 3.772 123.742 119.914 0.093 0.000 2.681 52 V HA 0.030 4.150 4.120 -0.000 0.000 0.306 52 V C 0.102 176.241 176.094 0.076 0.000 1.077 52 V CA 0.988 63.304 62.300 0.026 0.000 1.224 52 V CB 0.031 31.771 31.823 -0.139 0.000 0.879 52 V HN 0.920 nan 8.190 nan 0.000 0.494 53 S N 4.448 120.216 115.700 0.115 0.000 2.720 53 S HA 0.555 5.025 4.470 -0.000 0.000 0.287 53 S C -0.154 174.549 174.600 0.172 0.000 1.168 53 S CA -0.832 57.443 58.200 0.125 0.000 0.832 53 S CB 1.895 65.155 63.200 0.099 0.000 1.166 53 S HN 0.587 nan 8.310 nan 0.000 0.493 54 N N 0.562 119.341 118.700 0.133 0.000 2.170 54 N HA 0.088 4.828 4.740 -0.000 0.000 0.222 54 N C 1.239 176.773 175.510 0.039 0.000 1.218 54 N CA 0.270 53.393 53.050 0.121 0.000 0.889 54 N CB 0.281 38.825 38.487 0.095 0.000 1.083 54 N HN 0.813 nan 8.380 nan 0.000 0.520 55 E N 0.806 121.029 120.200 0.037 0.000 2.160 55 E HA -0.092 4.258 4.350 -0.000 0.000 0.195 55 E C 0.924 177.461 176.600 -0.105 0.000 0.991 55 E CA 1.114 57.503 56.400 -0.019 0.000 0.810 55 E CB -0.322 29.382 29.700 0.007 0.000 0.742 55 E HN -0.036 nan 8.360 nan 0.000 0.466 56 S N 1.181 116.812 115.700 -0.114 0.000 2.447 56 S HA 0.063 4.533 4.470 -0.000 0.000 0.233 56 S C 1.997 176.089 174.600 -0.847 0.000 1.006 56 S CA 0.789 58.796 58.200 -0.321 0.000 0.957 56 S CB -0.197 62.901 63.200 -0.170 0.000 0.773 56 S HN 0.547 nan 8.310 nan 0.000 0.507 57 A N 1.276 123.597 122.820 -0.832 0.000 2.125 57 A HA 0.027 4.347 4.320 -0.000 0.000 0.219 57 A C 1.877 179.114 177.584 -0.577 0.000 1.156 57 A CA 0.623 52.012 52.037 -1.079 0.000 0.671 57 A CB -0.675 18.086 19.000 -0.399 0.000 0.794 57 A HN 0.542 nan 8.150 nan 0.000 0.459 58 I N -0.760 119.594 120.570 -0.360 0.000 2.423 58 I HA -0.252 3.918 4.170 -0.000 0.000 0.254 58 I C 2.100 178.122 176.117 -0.159 0.000 1.151 58 I CA 1.193 62.379 61.300 -0.190 0.000 1.421 58 I CB -0.045 37.882 38.000 -0.123 0.000 1.079 58 I HN 0.320 nan 8.210 nan 0.000 0.431 59 R N -0.440 119.912 120.500 -0.246 0.000 2.310 59 R HA 0.154 4.494 4.340 -0.000 0.000 0.202 59 R C 0.075 176.469 176.300 0.156 0.000 0.933 59 R CA -0.027 56.036 56.100 -0.061 0.000 1.054 59 R CB 0.051 30.322 30.300 -0.049 0.000 0.985 59 R HN 0.242 nan 8.270 nan 0.000 0.489 60 F N -0.373 119.517 119.950 -0.100 0.000 2.399 60 F HA 0.340 4.867 4.527 -0.000 0.000 0.328 60 F C 1.618 177.376 175.800 -0.070 0.000 1.084 60 F CA -1.330 56.606 58.000 -0.107 0.000 1.053 60 F CB 1.162 40.075 39.000 -0.145 0.000 1.209 60 F HN -0.003 nan 8.300 nan 0.000 0.502 61 G N 0.205 109.072 108.800 0.111 0.000 2.529 61 G HA2 0.003 3.963 3.960 -0.000 0.000 0.234 61 G HA3 0.003 3.963 3.960 -0.000 0.000 0.234 61 G C -0.095 174.833 174.900 0.046 0.000 1.527 61 G CA -0.469 44.657 45.100 0.044 0.000 1.062 61 G HN 0.519 nan 8.290 nan 0.000 0.558 62 S N 0.513 116.215 115.700 0.004 0.000 3.697 62 S HA 0.260 4.730 4.470 -0.000 0.000 0.207 62 S C 0.683 175.266 174.600 -0.029 0.000 1.459 62 S CA -0.109 58.093 58.200 0.004 0.000 1.122 62 S CB -0.089 63.109 63.200 -0.003 0.000 1.311 62 S HN 0.842 nan 8.310 nan 0.000 0.487 63 V N -1.197 118.681 119.914 -0.060 0.000 2.991 63 V HA 0.289 4.409 4.120 -0.000 0.000 0.355 63 V C 1.204 177.204 176.094 -0.155 0.000 1.384 63 V CA -0.044 62.158 62.300 -0.164 0.000 1.171 63 V CB -0.224 31.415 31.823 -0.308 0.000 1.190 63 V HN 0.517 nan 8.190 nan 0.000 0.540 64 S N -1.144 114.578 115.700 0.037 0.000 2.562 64 S HA 0.054 4.524 4.470 -0.000 0.000 0.221 64 S C 0.874 175.491 174.600 0.028 0.000 0.975 64 S CA 0.250 58.545 58.200 0.157 0.000 0.918 64 S CB -0.941 62.387 63.200 0.214 0.000 0.772 64 S HN 0.617 nan 8.310 nan 0.000 0.531 65 C N 2.506 121.797 119.300 -0.015 0.000 2.519 65 C HA 0.180 4.640 4.460 -0.000 0.000 0.402 65 C C 1.442 176.393 174.990 -0.065 0.000 1.475 65 C CA -0.042 58.955 59.018 -0.035 0.000 1.504 65 C CB -2.050 25.679 27.740 -0.018 0.000 2.454 65 C HN 0.824 nan 8.230 nan 0.000 0.615 66 L N 2.189 123.330 121.223 -0.137 0.000 4.001 66 L HA -0.241 4.099 4.340 -0.000 0.000 0.413 66 L C -0.015 176.698 176.870 -0.260 0.000 1.185 66 L CA 0.465 55.216 54.840 -0.147 0.000 0.963 66 L CB -1.708 40.359 42.059 0.013 0.000 1.976 66 L HN 0.824 nan 8.230 nan 0.000 0.939 67 Y N 0.270 120.275 120.300 -0.492 0.000 2.328 67 Y HA 0.593 5.143 4.550 -0.000 0.000 0.337 67 Y C -0.193 175.305 175.900 -0.670 0.000 1.008 67 Y CA -0.518 57.387 58.100 -0.326 0.000 1.129 67 Y CB 0.712 39.192 38.460 0.033 0.000 1.185 67 Y HN 0.012 nan 8.280 nan 0.000 0.476 68 Y N 3.427 123.390 120.300 -0.562 0.000 2.504 68 Y HA 0.291 4.841 4.550 -0.000 0.000 0.344 68 Y C -0.418 175.181 175.900 -0.502 0.000 1.023 68 Y CA -1.511 56.395 58.100 -0.323 0.000 1.020 68 Y CB 1.269 39.636 38.460 -0.156 0.000 1.282 68 Y HN 0.534 nan 8.280 nan 0.000 0.454 69 D N 2.190 122.575 120.400 -0.026 0.000 2.344 69 D HA 0.101 4.741 4.640 -0.000 0.000 0.244 69 D C -0.033 176.301 176.300 0.057 0.000 1.134 69 D CA 0.352 54.370 54.000 0.031 0.000 0.930 69 D CB 0.662 41.543 40.800 0.136 0.000 1.175 69 D HN 0.700 nan 8.370 nan 0.000 0.437 70 N N 0.348 119.099 118.700 0.085 0.000 2.925 70 N HA -0.183 4.557 4.740 -0.000 0.000 0.244 70 N C 0.922 176.521 175.510 0.148 0.000 1.000 70 N CA 0.554 53.691 53.050 0.145 0.000 0.895 70 N CB -0.856 37.710 38.487 0.131 0.000 1.119 70 N HN 0.475 nan 8.380 nan 0.000 0.569 71 R N -0.575 119.924 120.500 -0.002 0.000 2.062 71 R HA 0.029 4.369 4.340 -0.000 0.000 0.229 71 R C 0.142 176.364 176.300 -0.129 0.000 1.128 71 R CA 0.903 56.911 56.100 -0.154 0.000 0.960 71 R CB -0.088 30.041 30.300 -0.286 0.000 0.855 71 R HN 0.171 nan 8.270 nan 0.000 0.432 72 Y N -0.112 120.215 120.300 0.044 0.000 2.526 72 Y HA -0.096 4.454 4.550 -0.000 0.000 0.330 72 Y C 0.386 176.452 175.900 0.276 0.000 1.156 72 Y CA -0.164 57.985 58.100 0.083 0.000 1.419 72 Y CB 0.211 38.705 38.460 0.056 0.000 1.250 72 Y HN 0.021 nan 8.280 nan 0.000 0.540 73 W N 0.339 121.691 121.300 0.086 0.000 3.052 73 W HA 0.475 5.135 4.660 -0.000 0.000 0.366 73 W C -0.385 176.043 176.519 -0.152 0.000 1.438 73 W CA -1.369 55.937 57.345 -0.065 0.000 1.266 73 W CB 0.270 29.681 29.460 -0.081 0.000 1.720 73 W HN 0.129 nan 8.180 nan 0.000 0.657 74 T N 2.368 116.804 114.554 -0.197 0.000 2.806 74 T HA 0.308 4.658 4.350 -0.000 0.000 0.290 74 T C 0.059 174.585 174.700 -0.290 0.000 0.966 74 T CA -0.547 61.290 62.100 -0.439 0.000 1.060 74 T CB 0.509 68.772 68.868 -1.008 0.000 0.927 74 T HN 0.202 nan 8.240 nan 0.000 0.485 75 M N 4.332 123.915 119.600 -0.029 0.000 2.219 75 M HA 0.157 4.637 4.480 -0.000 0.000 0.353 75 M C -0.347 176.176 176.300 0.372 0.000 1.304 75 M CA -0.378 55.021 55.300 0.165 0.000 1.115 75 M CB 0.455 33.124 32.600 0.115 0.000 1.664 75 M HN 0.692 nan 8.290 nan 0.000 0.459 76 W N 8.759 130.259 121.300 0.334 0.000 2.437 76 W HA 0.174 4.834 4.660 -0.000 0.000 0.312 76 W C -0.056 176.572 176.519 0.181 0.000 1.242 76 W CA -0.207 57.339 57.345 0.335 0.000 1.340 76 W CB 0.448 30.057 29.460 0.248 0.000 1.327 76 W HN 0.898 nan 8.180 nan 0.000 0.476 77 K N 1.887 122.056 120.400 -0.386 0.000 1.699 77 K HA -0.306 4.014 4.320 -0.000 0.000 0.127 77 K C -0.311 176.242 176.600 -0.079 0.000 1.157 77 K CA 1.542 57.631 56.287 -0.330 0.000 0.341 77 K CB -1.352 30.870 32.500 -0.462 0.000 0.645 77 K HN 0.536 nan 8.250 nan 0.000 0.848 78 L N 1.046 122.246 121.223 -0.039 0.000 2.333 78 L HA 0.478 4.818 4.340 -0.000 0.000 0.263 78 L C -2.437 174.402 176.870 -0.052 0.000 1.014 78 L CA -2.327 52.516 54.840 0.005 0.000 0.820 78 L CB 1.859 43.951 42.059 0.056 0.000 1.352 78 L HN 0.318 nan 8.230 nan 0.000 0.421 79 P HA 0.081 nan 4.420 nan 0.000 0.266 79 P C -0.606 176.344 177.300 -0.582 0.000 1.195 79 P CA 0.267 63.141 63.100 -0.376 0.000 0.768 79 P CB 0.311 31.612 31.700 -0.665 0.000 0.838 80 M N 2.967 122.389 119.600 -0.296 0.000 3.596 80 M HA 0.192 4.672 4.480 -0.000 0.000 0.219 80 M C -0.435 175.805 176.300 -0.100 0.000 1.471 80 M CA -0.149 55.068 55.300 -0.138 0.000 1.644 80 M CB -0.918 31.677 32.600 -0.010 0.000 1.083 80 M HN 0.174 nan 8.290 nan 0.000 0.579 81 F N 1.002 121.008 119.950 0.094 0.000 2.608 81 F HA 0.257 4.784 4.527 -0.000 0.000 0.380 81 F C 1.619 177.457 175.800 0.064 0.000 1.083 81 F CA 1.076 59.125 58.000 0.081 0.000 1.266 81 F CB -0.102 38.934 39.000 0.060 0.000 1.076 81 F HN 0.775 nan 8.300 nan 0.000 0.574 82 G N 0.989 109.932 108.800 0.237 0.000 2.179 82 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.260 82 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.260 82 G C 0.314 175.273 174.900 0.099 0.000 0.977 82 G CA -0.193 44.993 45.100 0.144 0.000 0.641 82 G HN 0.954 nan 8.290 nan 0.000 0.533 83 C N 1.164 120.520 119.300 0.093 0.000 2.648 83 C HA 0.652 5.112 4.460 -0.000 0.000 0.415 83 C C 1.634 176.655 174.990 0.052 0.000 1.366 83 C CA 0.336 59.394 59.018 0.066 0.000 1.756 83 C CB -0.386 27.389 27.740 0.058 0.000 2.549 83 C HN 0.502 nan 8.230 nan 0.000 0.597 84 R N 2.144 122.669 120.500 0.040 0.000 2.600 84 R HA 0.223 4.563 4.340 -0.000 0.000 0.392 84 R C -0.849 175.465 176.300 0.023 0.000 1.032 84 R CA -0.154 55.960 56.100 0.025 0.000 1.139 84 R CB 0.209 30.520 30.300 0.018 0.000 1.400 84 R HN 0.707 nan 8.270 nan 0.000 0.566 85 D N 0.348 120.766 120.400 0.031 0.000 2.462 85 D HA 0.220 4.860 4.640 -0.000 0.000 0.245 85 D C -1.986 174.336 176.300 0.037 0.000 1.122 85 D CA -2.482 51.536 54.000 0.031 0.000 0.864 85 D CB 2.044 42.863 40.800 0.032 0.000 1.098 85 D HN -0.213 nan 8.370 nan 0.000 0.541 86 P HA -0.119 nan 4.420 nan 0.000 0.218 86 P C 1.689 179.015 177.300 0.043 0.000 1.148 86 P CA 0.928 64.056 63.100 0.046 0.000 0.822 86 P CB 0.163 31.890 31.700 0.045 0.000 0.784 87 M N -0.945 118.676 119.600 0.036 0.000 2.213 87 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 87 M C 2.184 178.506 176.300 0.036 0.000 1.062 87 M CA 1.580 56.899 55.300 0.032 0.000 1.105 87 M CB -1.682 30.934 32.600 0.027 0.000 1.385 87 M HN 0.103 nan 8.290 nan 0.000 0.417 88 Q N -0.159 119.666 119.800 0.041 0.000 2.084 88 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 88 Q C 2.105 178.139 176.000 0.056 0.000 0.978 88 Q CA 1.511 57.344 55.803 0.049 0.000 0.844 88 Q CB 0.130 28.899 28.738 0.051 0.000 0.898 88 Q HN 0.348 nan 8.270 nan 0.000 0.426 89 V N 0.988 120.934 119.914 0.053 0.000 2.295 89 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 89 V C 2.275 178.393 176.094 0.039 0.000 1.049 89 V CA 1.585 63.916 62.300 0.052 0.000 1.024 89 V CB -0.609 31.247 31.823 0.054 0.000 0.648 89 V HN 0.381 nan 8.190 nan 0.000 0.447 90 L N -0.547 120.698 121.223 0.036 0.000 2.079 90 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 90 L C 2.803 179.679 176.870 0.010 0.000 1.081 90 L CA 1.711 56.565 54.840 0.023 0.000 0.752 90 L CB -0.640 41.435 42.059 0.027 0.000 0.896 90 L HN 0.246 nan 8.230 nan 0.000 0.433 91 R N -0.436 120.078 120.500 0.023 0.000 2.092 91 R HA -0.122 4.218 4.340 -0.000 0.000 0.231 91 R C 2.216 178.535 176.300 0.031 0.000 1.119 91 R CA 0.858 56.973 56.100 0.025 0.000 0.970 91 R CB -0.138 30.185 30.300 0.039 0.000 0.864 91 R HN 0.316 nan 8.270 nan 0.000 0.440 92 E N 0.798 121.032 120.200 0.056 0.000 2.106 92 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 92 E C 2.011 178.553 176.600 -0.097 0.000 0.984 92 E CA 0.867 57.320 56.400 0.088 0.000 0.806 92 E CB -0.102 29.713 29.700 0.191 0.000 0.750 92 E HN 0.365 nan 8.360 nan 0.000 0.458 93 I N 0.411 120.925 120.570 -0.093 0.000 2.208 93 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 93 I C 2.365 178.365 176.117 -0.194 0.000 1.097 93 I CA 0.784 61.988 61.300 -0.160 0.000 1.363 93 I CB -0.318 37.630 38.000 -0.087 0.000 1.051 93 I HN -0.060 nan 8.210 nan 0.000 0.413 94 V N 1.026 120.867 119.914 -0.121 0.000 2.295 94 V HA -0.321 3.799 4.120 -0.000 0.000 0.246 94 V C 2.733 178.731 176.094 -0.159 0.000 1.049 94 V CA 2.105 64.337 62.300 -0.113 0.000 1.024 94 V CB -1.087 30.702 31.823 -0.057 0.000 0.648 94 V HN 0.513 nan 8.190 nan 0.000 0.447 95 A N -1.068 121.672 122.820 -0.133 0.000 1.908 95 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 95 A C 2.435 179.745 177.584 -0.458 0.000 1.181 95 A CA 2.206 54.178 52.037 -0.109 0.000 0.627 95 A CB -1.203 17.885 19.000 0.147 0.000 0.818 95 A HN 0.628 nan 8.150 nan 0.000 0.445 96 C N -0.134 118.593 119.300 -0.956 0.000 2.436 96 C HA -0.111 4.349 4.460 -0.000 0.000 0.277 96 C C 3.231 177.762 174.990 -0.765 0.000 1.241 96 C CA 2.359 60.378 59.018 -1.666 0.000 1.721 96 C CB -1.447 25.314 27.740 -1.631 0.000 2.043 96 C HN 0.748 nan 8.230 nan 0.000 0.472 97 T N -1.115 113.158 114.554 -0.468 0.000 2.881 97 T HA -0.216 4.134 4.350 -0.000 0.000 0.270 97 T C 1.900 176.468 174.700 -0.220 0.000 1.068 97 T CA 1.847 63.783 62.100 -0.273 0.000 1.131 97 T CB -0.536 68.212 68.868 -0.200 0.000 0.871 97 T HN 0.726 nan 8.240 nan 0.000 0.479 98 K N 1.268 121.530 120.400 -0.229 0.000 2.057 98 K HA 0.131 4.451 4.320 -0.000 0.000 0.206 98 K C 2.615 179.091 176.600 -0.207 0.000 1.050 98 K CA 1.035 57.218 56.287 -0.172 0.000 0.935 98 K CB -0.491 31.933 32.500 -0.127 0.000 0.715 98 K HN 0.417 nan 8.250 nan 0.000 0.439 99 A N 0.143 122.799 122.820 -0.274 0.000 1.968 99 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 99 A C 0.537 177.688 177.584 -0.721 0.000 1.169 99 A CA 0.838 52.632 52.037 -0.404 0.000 0.638 99 A CB -0.044 18.816 19.000 -0.234 0.000 0.812 99 A HN 0.272 nan 8.150 nan 0.000 0.446 100 F N -0.418 119.371 119.950 -0.268 0.000 2.531 100 F HA 0.308 4.835 4.527 0.000 0.000 0.333 100 F C -1.740 173.941 175.800 -0.199 0.000 1.292 100 F CA -1.749 56.111 58.000 -0.232 0.000 1.184 100 F CB 1.588 40.373 39.000 -0.359 0.000 1.426 100 F HN 0.079 nan 8.300 nan 0.000 0.559 101 P HA -0.093 nan 4.420 nan 0.000 0.226 101 P C 0.336 177.596 177.300 -0.066 0.000 1.153 101 P CA 1.287 64.341 63.100 -0.077 0.000 0.777 101 P CB 0.457 32.107 31.700 -0.082 0.000 0.794 102 D N -0.757 119.628 120.400 -0.026 0.000 2.395 102 D HA 0.228 4.868 4.640 -0.000 0.000 0.213 102 D C 0.801 177.061 176.300 -0.067 0.000 1.110 102 D CA -0.005 53.968 54.000 -0.045 0.000 0.835 102 D CB 0.597 41.394 40.800 -0.005 0.000 0.965 102 D HN 0.120 nan 8.370 nan 0.000 0.505 103 A N 0.157 122.953 122.820 -0.040 0.000 2.282 103 A HA 0.473 4.793 4.320 -0.000 0.000 0.319 103 A C -0.702 176.775 177.584 -0.179 0.000 1.121 103 A CA -0.460 51.549 52.037 -0.047 0.000 0.836 103 A CB 0.555 19.593 19.000 0.062 0.000 1.146 103 A HN -0.017 nan 8.150 nan 0.000 0.494 104 Y N 0.208 120.371 120.300 -0.228 0.000 2.359 104 Y HA 0.402 4.952 4.550 -0.000 0.000 0.330 104 Y C 0.286 176.099 175.900 -0.145 0.000 1.143 104 Y CA 0.575 58.512 58.100 -0.271 0.000 1.318 104 Y CB 1.046 39.249 38.460 -0.427 0.000 1.234 104 Y HN 0.317 nan 8.280 nan 0.000 0.522 105 V N 4.761 124.750 119.914 0.126 0.000 2.638 105 V HA 0.567 4.687 4.120 -0.000 0.000 0.306 105 V C -0.696 175.511 176.094 0.188 0.000 1.052 105 V CA -1.188 61.224 62.300 0.188 0.000 0.885 105 V CB 1.933 33.756 31.823 0.001 0.000 0.999 105 V HN 0.775 nan 8.190 nan 0.000 0.424 106 R N 3.731 124.370 120.500 0.232 0.000 2.750 106 R HA 0.853 5.193 4.340 -0.000 0.000 0.281 106 R C -1.568 174.647 176.300 -0.141 0.000 0.972 106 R CA -0.872 55.214 56.100 -0.023 0.000 0.912 106 R CB 2.272 32.500 30.300 -0.119 0.000 1.187 106 R HN 0.542 nan 8.270 nan 0.000 0.464 107 L N 3.462 124.463 121.223 -0.372 0.000 2.289 107 L HA 0.518 4.858 4.340 -0.000 0.000 0.285 107 L C -0.570 176.042 176.870 -0.431 0.000 1.049 107 L CA -0.406 54.195 54.840 -0.399 0.000 0.804 107 L CB 1.702 43.438 42.059 -0.538 0.000 1.195 107 L HN 0.671 nan 8.230 nan 0.000 0.428 108 V N 2.280 122.003 119.914 -0.319 0.000 3.126 108 V HA 1.068 5.188 4.120 -0.000 0.000 0.314 108 V C -0.599 175.253 176.094 -0.404 0.000 1.138 108 V CA -0.191 61.877 62.300 -0.387 0.000 1.034 108 V CB 1.440 32.975 31.823 -0.479 0.000 1.075 108 V HN 1.170 nan 8.190 nan 0.000 0.442 109 A N 1.405 123.939 122.820 -0.477 0.000 2.475 109 A HA 0.923 5.243 4.320 -0.000 0.000 0.301 109 A C -1.449 175.781 177.584 -0.590 0.000 1.059 109 A CA -0.467 51.328 52.037 -0.403 0.000 0.710 109 A CB 1.473 20.446 19.000 -0.045 0.000 1.288 109 A HN 0.846 nan 8.150 nan 0.000 0.408 110 F N 1.042 120.965 119.950 -0.044 0.000 2.450 110 F HA 0.455 4.982 4.527 -0.000 0.000 0.332 110 F C 0.337 176.108 175.800 -0.047 0.000 1.093 110 F CA -0.578 57.383 58.000 -0.066 0.000 1.003 110 F CB 1.777 40.781 39.000 0.008 0.000 1.151 110 F HN 0.551 nan 8.300 nan 0.000 0.474 111 D N 2.298 122.740 120.400 0.069 0.000 2.303 111 D HA 0.070 4.710 4.640 -0.000 0.000 0.236 111 D C 0.411 176.803 176.300 0.153 0.000 1.068 111 D CA -0.221 53.837 54.000 0.098 0.000 0.830 111 D CB 0.949 41.702 40.800 -0.080 0.000 1.109 111 D HN 0.665 nan 8.370 nan 0.000 0.496 112 N N 3.345 122.157 118.700 0.188 0.000 2.463 112 N HA -0.125 4.615 4.740 -0.000 0.000 0.181 112 N C 0.828 176.393 175.510 0.092 0.000 1.078 112 N CA 0.505 53.634 53.050 0.133 0.000 0.902 112 N CB 0.248 38.820 38.487 0.142 0.000 0.970 112 N HN 0.386 nan 8.380 nan 0.000 0.451 113 Q N 1.122 120.984 119.800 0.103 0.000 2.089 113 Q HA 0.100 4.440 4.340 -0.000 0.000 0.195 113 Q C 1.385 177.420 176.000 0.058 0.000 0.963 113 Q CA 1.079 56.928 55.803 0.077 0.000 0.834 113 Q CB -0.085 28.708 28.738 0.091 0.000 0.906 113 Q HN 0.466 nan 8.270 nan 0.000 0.452 114 K N 0.851 121.287 120.400 0.059 0.000 2.418 114 K HA -0.026 4.294 4.320 -0.000 0.000 0.195 114 K C 0.219 176.836 176.600 0.029 0.000 1.035 114 K CA -0.046 56.263 56.287 0.036 0.000 1.003 114 K CB 0.128 32.641 32.500 0.022 0.000 0.793 114 K HN 0.172 nan 8.250 nan 0.000 0.494 115 Q N 0.952 120.777 119.800 0.041 0.000 2.439 115 Q HA -0.207 4.133 4.340 -0.000 0.000 0.361 115 Q C -1.607 174.416 176.000 0.038 0.000 1.408 115 Q CA 0.150 55.974 55.803 0.036 0.000 1.052 115 Q CB -0.918 27.829 28.738 0.016 0.000 1.233 115 Q HN 0.112 nan 8.270 nan 0.000 0.347 116 V N 1.384 121.337 119.914 0.064 0.000 3.077 116 V HA 0.279 4.399 4.120 -0.000 0.000 0.299 116 V C -0.957 175.209 176.094 0.120 0.000 1.276 116 V CA -0.546 61.795 62.300 0.069 0.000 0.993 116 V CB 2.167 33.991 31.823 0.001 0.000 1.076 116 V HN 0.527 nan 8.190 nan 0.000 0.434 117 Q N 2.737 122.634 119.800 0.161 0.000 2.300 117 Q HA 0.220 4.560 4.340 -0.000 0.000 0.280 117 Q C 0.137 176.016 176.000 -0.202 0.000 1.033 117 Q CA 0.651 56.435 55.803 -0.032 0.000 0.903 117 Q CB 0.934 29.620 28.738 -0.086 0.000 1.195 117 Q HN 0.756 nan 8.270 nan 0.000 0.386 118 I N 3.758 124.104 120.570 -0.374 0.000 4.288 118 I HA 0.138 4.308 4.170 -0.000 0.000 0.331 118 I C -0.721 175.138 176.117 -0.430 0.000 1.322 118 I CA -0.004 60.988 61.300 -0.513 0.000 1.149 118 I CB 0.686 38.079 38.000 -1.012 0.000 1.112 118 I HN 0.791 nan 8.210 nan 0.000 0.403 119 M N -1.185 118.222 119.600 -0.321 0.000 2.773 119 M HA 0.835 5.315 4.480 -0.000 0.000 0.270 119 M C -0.707 175.501 176.300 -0.154 0.000 1.238 119 M CA -0.464 54.748 55.300 -0.145 0.000 0.832 119 M CB 1.378 34.012 32.600 0.056 0.000 1.672 119 M HN -0.197 nan 8.290 nan 0.000 0.480 120 G N 0.805 109.573 108.800 -0.054 0.000 2.443 120 G HA2 0.605 4.565 3.960 -0.000 0.000 0.303 120 G HA3 0.605 4.565 3.960 -0.000 0.000 0.303 120 G C -2.000 172.932 174.900 0.053 0.000 1.613 120 G CA -0.513 44.513 45.100 -0.123 0.000 0.879 120 G HN 1.823 nan 8.290 nan 0.000 0.632 121 F N -0.122 119.804 119.950 -0.040 0.000 2.719 121 F HA 0.774 5.301 4.527 -0.000 0.000 0.309 121 F C -1.350 174.464 175.800 0.023 0.000 1.138 121 F CA -1.637 56.380 58.000 0.028 0.000 0.943 121 F CB 1.245 40.367 39.000 0.204 0.000 1.304 121 F HN 0.570 nan 8.300 nan 0.000 0.445 122 L N 2.629 123.963 121.223 0.185 0.000 2.410 122 L HA 0.499 4.839 4.340 -0.000 0.000 0.273 122 L C 0.642 177.565 176.870 0.088 0.000 1.152 122 L CA 0.143 54.991 54.840 0.013 0.000 0.855 122 L CB 1.549 43.512 42.059 -0.160 0.000 1.129 122 L HN 0.808 nan 8.230 nan 0.000 0.463 123 V N 1.044 120.947 119.914 -0.019 0.000 3.635 123 V HA 0.353 4.473 4.120 -0.000 0.000 0.266 123 V C 0.202 176.258 176.094 -0.063 0.000 1.316 123 V CA 0.100 62.403 62.300 0.004 0.000 1.060 123 V CB -0.305 31.497 31.823 -0.035 0.000 0.820 123 V HN 0.846 nan 8.190 nan 0.000 0.447 124 Q N 1.663 121.396 119.800 -0.112 0.000 2.309 124 Q HA 0.563 4.903 4.340 -0.000 0.000 0.273 124 Q C -1.121 174.706 176.000 -0.289 0.000 1.040 124 Q CA -0.759 54.937 55.803 -0.178 0.000 0.834 124 Q CB 2.622 31.265 28.738 -0.158 0.000 1.345 124 Q HN 0.705 nan 8.270 nan 0.000 0.414 125 R N 2.392 122.649 120.500 -0.404 0.000 2.740 125 R HA 0.704 5.044 4.340 -0.000 0.000 0.282 125 R C -2.663 173.308 176.300 -0.548 0.000 0.969 125 R CA -1.853 53.824 56.100 -0.705 0.000 0.918 125 R CB 1.482 31.368 30.300 -0.690 0.000 1.175 125 R HN 0.331 nan 8.270 nan 0.000 0.464 126 P HA -0.029 nan 4.420 nan 0.000 0.266 126 P C -0.292 176.906 177.300 -0.169 0.000 1.195 126 P CA -0.143 62.764 63.100 -0.323 0.000 0.768 126 P CB 0.663 32.190 31.700 -0.288 0.000 0.838 127 K N 0.795 121.146 120.400 -0.082 0.000 2.442 127 K HA -0.057 4.263 4.320 -0.000 0.000 0.198 127 K C 1.371 178.001 176.600 0.050 0.000 1.042 127 K CA 1.266 57.554 56.287 0.002 0.000 0.958 127 K CB -0.604 31.897 32.500 0.001 0.000 0.766 127 K HN 0.457 nan 8.250 nan 0.000 0.474 128 S N 0.795 116.512 115.700 0.028 0.000 2.522 128 S HA 0.138 4.608 4.470 -0.000 0.000 0.227 128 S C 1.081 175.750 174.600 0.114 0.000 0.986 128 S CA -0.107 58.128 58.200 0.058 0.000 0.929 128 S CB -0.180 63.043 63.200 0.038 0.000 0.769 128 S HN 0.352 nan 8.310 nan 0.000 0.529 129 A N 2.825 125.735 122.820 0.150 0.000 2.524 129 A HA 0.431 4.751 4.320 -0.000 0.000 0.250 129 A C 1.123 178.946 177.584 0.398 0.000 1.078 129 A CA -0.533 51.679 52.037 0.292 0.000 0.761 129 A CB 0.066 19.238 19.000 0.286 0.000 1.012 129 A HN 0.655 nan 8.150 nan 0.000 0.500 130 R N 1.930 122.607 120.500 0.296 0.000 2.616 130 R HA 0.118 4.458 4.340 -0.000 0.000 0.427 130 R C -1.058 175.302 176.300 0.101 0.000 1.030 130 R CA 0.178 56.350 56.100 0.120 0.000 1.133 130 R CB 0.146 30.468 30.300 0.038 0.000 1.444 130 R HN 0.638 nan 8.270 nan 0.000 0.578 131 D N 0.811 121.391 120.400 0.300 0.000 2.358 131 D HA 0.016 4.656 4.640 -0.000 0.000 0.224 131 D C 0.167 176.645 176.300 0.296 0.000 1.123 131 D CA -0.368 53.771 54.000 0.232 0.000 0.833 131 D CB 0.023 40.970 40.800 0.245 0.000 0.946 131 D HN 0.402 nan 8.370 nan 0.000 0.505 132 W N -0.393 120.952 121.300 0.075 0.000 3.029 132 W HA 0.637 5.297 4.660 -0.000 0.000 0.339 132 W C -1.071 175.449 176.519 0.002 0.000 1.198 132 W CA -0.938 56.444 57.345 0.061 0.000 1.148 132 W CB 0.502 30.047 29.460 0.141 0.000 1.451 132 W HN -0.367 nan 8.180 nan 0.000 0.564 133 Q N 2.127 121.899 119.800 -0.046 0.000 2.345 133 Q HA 0.455 4.795 4.340 -0.000 0.000 0.268 133 Q C -2.148 173.762 176.000 -0.150 0.000 1.054 133 Q CA -2.049 53.584 55.803 -0.284 0.000 0.835 133 Q CB 2.230 30.830 28.738 -0.231 0.000 1.339 133 Q HN 0.171 nan 8.270 nan 0.000 0.447 134 P HA 0.038 nan 4.420 nan 0.000 0.270 134 P C 0.063 177.351 177.300 -0.019 0.000 1.223 134 P CA 0.133 63.203 63.100 -0.050 0.000 0.785 134 P CB 0.637 32.269 31.700 -0.113 0.000 0.923 135 A N 3.086 125.934 122.820 0.046 0.000 1.927 135 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 135 A C 1.670 179.250 177.584 -0.007 0.000 1.185 135 A CA 2.284 54.344 52.037 0.038 0.000 0.639 135 A CB -1.433 17.611 19.000 0.072 0.000 0.820 135 A HN 0.752 nan 8.150 nan 0.000 0.451 136 N N -1.162 117.527 118.700 -0.019 0.000 2.461 136 N HA -0.028 4.712 4.740 -0.000 0.000 0.188 136 N C 0.693 176.159 175.510 -0.073 0.000 1.134 136 N CA 0.703 53.735 53.050 -0.029 0.000 0.878 136 N CB -0.028 38.449 38.487 -0.016 0.000 0.972 136 N HN 0.436 nan 8.380 nan 0.000 0.456 137 K N 0.160 120.488 120.400 -0.119 0.000 2.413 137 K HA 0.254 4.574 4.320 -0.000 0.000 0.204 137 K C 1.034 177.481 176.600 -0.254 0.000 1.041 137 K CA -0.230 55.959 56.287 -0.163 0.000 1.082 137 K CB 0.748 33.145 32.500 -0.171 0.000 0.871 137 K HN 0.182 nan 8.250 nan 0.000 0.535 138 R N 1.034 121.338 120.500 -0.326 0.000 2.148 138 R HA -0.023 4.317 4.340 -0.000 0.000 0.227 138 R C 0.887 176.706 176.300 -0.802 0.000 1.103 138 R CA 0.813 56.509 56.100 -0.672 0.000 0.983 138 R CB 0.149 29.954 30.300 -0.824 0.000 0.874 138 R HN 0.066 nan 8.270 nan 0.000 0.451 139 S N -0.637 114.839 115.700 -0.373 0.000 2.570 139 S HA 0.623 5.093 4.470 -0.000 0.000 0.286 139 S C -0.253 174.297 174.600 -0.084 0.000 1.099 139 S CA -0.941 57.166 58.200 -0.155 0.000 0.913 139 S CB 2.295 65.548 63.200 0.087 0.000 1.085 139 S HN -0.004 nan 8.310 nan 0.000 0.480 140 V N 0.000 119.890 119.914 -0.040 0.000 2.409 140 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 140 V CA 0.000 62.281 62.300 -0.033 0.000 1.235 140 V CB 0.000 31.792 31.823 -0.051 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556