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 3fen_1_A DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IEVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKTSTTVRT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT LELTNDGELI LTMTADDVVC TKVYVRE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.374 177.300 0.124 0.000 1.155 1 P CA 0.000 63.115 63.100 0.025 0.000 0.800 1 P CB 0.000 31.677 31.700 -0.038 0.000 0.726 2 N N 1.233 119.999 118.700 0.111 0.000 2.425 2 N HA 0.296 4.579 4.740 -0.762 0.000 0.268 2 N C -0.181 175.494 175.510 0.275 0.000 0.991 2 N CA -0.587 52.590 53.050 0.211 0.000 0.931 2 N CB 0.483 39.045 38.487 0.125 0.000 1.130 2 N HN 0.272 nan 8.380 nan 0.000 0.493 3 F N 0.539 120.665 119.950 0.293 0.000 2.780 3 F HA 0.181 4.246 4.527 -0.770 0.000 0.299 3 F C 1.225 177.316 175.800 0.484 0.000 1.146 3 F CA 0.053 58.295 58.000 0.403 0.000 1.428 3 F CB -0.016 39.244 39.000 0.434 0.000 1.115 3 F HN 0.255 nan 8.300 nan 0.000 0.583 4 S N 0.164 116.131 115.700 0.444 0.000 2.562 4 S HA 0.522 4.535 4.470 -0.762 0.000 0.281 4 S C 0.603 175.358 174.600 0.258 0.000 1.333 4 S CA 0.336 58.726 58.200 0.318 0.000 1.052 4 S CB 0.623 63.913 63.200 0.149 0.000 0.884 4 S HN 0.541 nan 8.310 nan 0.000 0.506 5 G N 2.490 111.400 108.800 0.183 0.000 2.369 5 G HA2 0.077 3.580 3.960 -0.762 0.000 0.293 5 G HA3 0.077 3.580 3.960 -0.762 0.000 0.293 5 G C -1.992 172.820 174.900 -0.146 0.000 1.301 5 G CA -1.049 43.978 45.100 -0.121 0.000 0.913 5 G HN 0.560 nan 8.290 nan 0.000 0.540 6 N N -0.293 118.223 118.700 -0.308 0.000 2.421 6 N HA 0.583 4.866 4.740 -0.762 0.000 0.285 6 N C -1.339 173.963 175.510 -0.347 0.000 1.027 6 N CA -0.009 52.942 53.050 -0.165 0.000 0.918 6 N CB 1.631 40.066 38.487 -0.086 0.000 1.152 6 N HN 0.463 nan 8.380 nan 0.000 0.485 7 W N 1.564 122.870 121.300 0.009 0.000 2.702 7 W HA 0.386 4.621 4.660 -0.709 0.000 0.331 7 W C 0.081 176.670 176.519 0.117 0.000 1.049 7 W CA -0.825 56.544 57.345 0.041 0.000 1.230 7 W CB 1.509 30.929 29.460 -0.067 0.000 1.408 7 W HN 0.278 nan 8.180 nan 0.000 0.492 8 K N 2.958 123.602 120.400 0.405 0.000 2.371 8 K HA 0.685 4.548 4.320 -0.762 0.000 0.251 8 K C -0.966 175.827 176.600 0.322 0.000 0.934 8 K CA -0.907 55.571 56.287 0.317 0.000 0.798 8 K CB 2.632 35.223 32.500 0.151 0.000 1.204 8 K HN 0.634 nan 8.250 nan 0.000 0.427 9 I N 4.345 125.026 120.570 0.186 0.000 2.588 9 I HA 0.003 3.716 4.170 -0.762 0.000 0.283 9 I C 0.824 176.879 176.117 -0.103 0.000 1.119 9 I CA -0.266 60.931 61.300 -0.171 0.000 1.419 9 I CB 0.578 38.395 38.000 -0.305 0.000 1.394 9 I HN 0.878 nan 8.210 nan 0.000 0.562 10 I N 3.757 124.237 120.570 -0.150 0.000 4.456 10 I HA 0.398 4.111 4.170 -0.762 0.000 0.329 10 I C 0.297 176.356 176.117 -0.096 0.000 1.313 10 I CA -0.291 60.963 61.300 -0.077 0.000 1.205 10 I CB 0.215 38.203 38.000 -0.021 0.000 1.179 10 I HN 0.419 nan 8.210 nan 0.000 0.419 11 R N 0.784 121.189 120.500 -0.158 0.000 2.668 11 R HA 0.647 4.530 4.340 -0.762 0.000 0.272 11 R C -1.375 174.828 176.300 -0.162 0.000 1.019 11 R CA -0.524 55.505 56.100 -0.120 0.000 0.894 11 R CB 2.423 32.676 30.300 -0.078 0.000 1.228 11 R HN 0.155 nan 8.270 nan 0.000 0.460 12 S N 1.321 116.959 115.700 -0.103 0.000 2.572 12 S HA 0.310 4.323 4.470 -0.762 0.000 0.274 12 S C -1.742 172.846 174.600 -0.020 0.000 1.150 12 S CA -0.733 57.413 58.200 -0.090 0.000 0.944 12 S CB 1.257 64.391 63.200 -0.110 0.000 1.071 12 S HN 0.634 nan 8.310 nan 0.000 0.479 13 E N 3.135 123.340 120.200 0.008 0.000 2.292 13 E HA 0.559 4.452 4.350 -0.762 0.000 0.272 13 E C -0.385 176.259 176.600 0.073 0.000 0.881 13 E CA -0.937 55.484 56.400 0.036 0.000 0.754 13 E CB 0.970 30.682 29.700 0.021 0.000 1.201 13 E HN 0.474 nan 8.360 nan 0.000 0.425 14 N N 0.989 119.737 118.700 0.080 0.000 2.850 14 N HA -0.206 4.076 4.740 -0.762 0.000 0.249 14 N C -0.137 175.454 175.510 0.134 0.000 1.060 14 N CA 0.909 54.008 53.050 0.081 0.000 0.825 14 N CB -1.274 37.249 38.487 0.060 0.000 1.132 14 N HN 0.646 nan 8.380 nan 0.000 0.564 15 F N 1.613 121.560 119.950 -0.005 0.000 2.113 15 F HA -0.012 4.061 4.527 -0.757 0.000 0.297 15 F C 2.341 178.140 175.800 -0.002 0.000 1.103 15 F CA 2.206 60.204 58.000 -0.003 0.000 1.248 15 F CB -0.226 38.770 39.000 -0.006 0.000 0.999 15 F HN 0.231 nan 8.300 nan 0.000 0.475 16 E N -0.018 120.114 120.200 -0.114 0.000 2.106 16 E HA -0.206 3.686 4.350 -0.762 0.000 0.192 16 E C 2.074 178.573 176.600 -0.168 0.000 0.984 16 E CA 1.320 57.579 56.400 -0.235 0.000 0.806 16 E CB -0.181 29.462 29.700 -0.095 0.000 0.750 16 E HN 0.572 nan 8.360 nan 0.000 0.458 17 E N 0.313 120.466 120.200 -0.079 0.000 2.085 17 E HA -0.223 3.670 4.350 -0.762 0.000 0.194 17 E C 2.211 178.771 176.600 -0.067 0.000 0.994 17 E CA 1.077 57.445 56.400 -0.053 0.000 0.801 17 E CB -0.150 29.542 29.700 -0.015 0.000 0.743 17 E HN 0.235 nan 8.360 nan 0.000 0.453 18 L N 1.148 122.330 121.223 -0.069 0.000 2.046 18 L HA -0.178 3.705 4.340 -0.762 0.000 0.208 18 L C 2.080 178.885 176.870 -0.109 0.000 1.077 18 L CA 1.549 56.355 54.840 -0.056 0.000 0.747 18 L CB -0.339 41.719 42.059 -0.001 0.000 0.896 18 L HN 0.098 nan 8.230 nan 0.000 0.432 19 L N -0.538 120.554 121.223 -0.218 0.000 2.046 19 L HA -0.232 3.651 4.340 -0.762 0.000 0.208 19 L C 2.659 179.449 176.870 -0.134 0.000 1.077 19 L CA 1.743 56.451 54.840 -0.220 0.000 0.747 19 L CB -0.722 41.122 42.059 -0.358 0.000 0.896 19 L HN 0.335 nan 8.230 nan 0.000 0.432 20 K N 0.515 120.843 120.400 -0.120 0.000 2.057 20 K HA -0.154 3.709 4.320 -0.762 0.000 0.207 20 K C 1.967 178.533 176.600 -0.056 0.000 1.049 20 K CA 1.735 57.974 56.287 -0.079 0.000 0.931 20 K CB -0.003 32.457 32.500 -0.067 0.000 0.714 20 K HN 0.301 nan 8.250 nan 0.000 0.440 21 V N -0.838 119.046 119.914 -0.050 0.000 2.970 21 V HA -0.051 3.612 4.120 -0.762 0.000 0.260 21 V C 1.667 177.741 176.094 -0.033 0.000 1.100 21 V CA 1.112 63.392 62.300 -0.035 0.000 1.122 21 V CB -0.471 31.336 31.823 -0.026 0.000 0.721 21 V HN 0.186 nan 8.190 nan 0.000 0.483 22 L N 1.271 122.469 121.223 -0.041 0.000 2.554 22 L HA 0.429 4.312 4.340 -0.762 0.000 0.226 22 L C 1.953 178.802 176.870 -0.035 0.000 1.137 22 L CA 0.876 55.694 54.840 -0.035 0.000 0.863 22 L CB -0.418 41.618 42.059 -0.038 0.000 0.985 22 L HN 0.624 nan 8.230 nan 0.000 0.451 23 G N -0.229 108.548 108.800 -0.040 0.000 2.141 23 G HA2 -0.231 3.272 3.960 -0.762 0.000 0.231 23 G HA3 -0.231 3.272 3.960 -0.762 0.000 0.231 23 G C 0.200 175.077 174.900 -0.038 0.000 0.984 23 G CA -0.082 44.997 45.100 -0.034 0.000 0.660 23 G HN 0.062 nan 8.290 nan 0.000 0.525 24 V N 1.892 121.776 119.914 -0.051 0.000 2.572 24 V HA 0.345 4.008 4.120 -0.762 0.000 0.291 24 V C 1.045 177.109 176.094 -0.050 0.000 1.039 24 V CA -0.043 62.224 62.300 -0.054 0.000 1.055 24 V CB 0.659 32.436 31.823 -0.077 0.000 0.969 24 V HN 0.756 nan 8.190 nan 0.000 0.482 25 N N 4.253 122.931 118.700 -0.038 0.000 2.415 25 N HA 0.073 4.356 4.740 -0.762 0.000 0.248 25 N C 0.731 176.220 175.510 -0.036 0.000 1.271 25 N CA 0.053 53.084 53.050 -0.032 0.000 0.913 25 N CB 1.097 39.571 38.487 -0.023 0.000 1.129 25 N HN 0.253 nan 8.380 nan 0.000 0.444 26 V N 2.134 122.030 119.914 -0.031 0.000 2.407 26 V HA -0.251 3.412 4.120 -0.762 0.000 0.248 26 V C 2.095 178.174 176.094 -0.025 0.000 1.055 26 V CA 2.192 64.474 62.300 -0.031 0.000 1.049 26 V CB -0.814 30.994 31.823 -0.024 0.000 0.662 26 V HN 0.881 nan 8.190 nan 0.000 0.455 27 M N -0.693 118.896 119.600 -0.018 0.000 2.080 27 M HA -0.202 3.821 4.480 -0.762 0.000 0.260 27 M C 1.996 178.288 176.300 -0.013 0.000 1.068 27 M CA 2.364 57.657 55.300 -0.012 0.000 1.109 27 M CB -0.278 32.317 32.600 -0.008 0.000 1.342 27 M HN 0.357 nan 8.290 nan 0.000 0.405 28 L N -0.368 120.844 121.223 -0.018 0.000 2.156 28 L HA -0.132 3.751 4.340 -0.762 0.000 0.208 28 L C 2.680 179.532 176.870 -0.031 0.000 1.095 28 L CA 0.977 55.806 54.840 -0.018 0.000 0.770 28 L CB -0.671 41.376 42.059 -0.021 0.000 0.914 28 L HN 0.353 nan 8.230 nan 0.000 0.439 29 R N 0.089 120.557 120.500 -0.053 0.000 2.073 29 R HA -0.120 3.763 4.340 -0.762 0.000 0.234 29 R C 2.233 178.505 176.300 -0.047 0.000 1.134 29 R CA 0.945 56.993 56.100 -0.087 0.000 0.952 29 R CB -0.206 30.030 30.300 -0.105 0.000 0.850 29 R HN 0.197 nan 8.270 nan 0.000 0.433 30 K N 0.621 121.009 120.400 -0.021 0.000 2.211 30 K HA -0.024 3.839 4.320 -0.762 0.000 0.203 30 K C 2.025 178.639 176.600 0.022 0.000 1.050 30 K CA 0.771 57.060 56.287 0.003 0.000 0.945 30 K CB -0.131 32.370 32.500 0.002 0.000 0.732 30 K HN 0.203 nan 8.250 nan 0.000 0.451 31 I N 1.503 122.084 120.570 0.018 0.000 2.202 31 I HA -0.199 3.514 4.170 -0.762 0.000 0.242 31 I C 1.964 178.117 176.117 0.059 0.000 1.091 31 I CA 1.201 62.519 61.300 0.031 0.000 1.368 31 I CB -0.607 37.406 38.000 0.022 0.000 1.058 31 I HN 0.179 nan 8.210 nan 0.000 0.410 32 E N 0.732 120.972 120.200 0.066 0.000 2.110 32 E HA -0.131 3.762 4.350 -0.762 0.000 0.193 32 E C 2.450 179.209 176.600 0.265 0.000 0.988 32 E CA 0.871 57.362 56.400 0.153 0.000 0.804 32 E CB -0.357 29.410 29.700 0.112 0.000 0.745 32 E HN 0.301 nan 8.360 nan 0.000 0.458 33 V N 1.740 121.772 119.914 0.195 0.000 2.343 33 V HA -0.259 3.403 4.120 -0.762 0.000 0.247 33 V C 2.472 178.649 176.094 0.139 0.000 1.051 33 V CA 1.770 64.207 62.300 0.227 0.000 1.036 33 V CB -0.899 31.003 31.823 0.133 0.000 0.654 33 V HN 0.243 nan 8.190 nan 0.000 0.451 34 A N 0.195 123.069 122.820 0.090 0.000 1.865 34 A HA -0.203 3.660 4.320 -0.762 0.000 0.217 34 A C 2.463 180.082 177.584 0.059 0.000 1.191 34 A CA 2.450 54.523 52.037 0.060 0.000 0.623 34 A CB -1.017 18.010 19.000 0.044 0.000 0.826 34 A HN 0.594 nan 8.150 nan 0.000 0.444 35 A N -0.314 122.548 122.820 0.070 0.000 1.908 35 A HA 0.115 3.978 4.320 -0.762 0.000 0.218 35 A C 2.411 180.017 177.584 0.037 0.000 1.181 35 A CA 2.225 54.295 52.037 0.055 0.000 0.627 35 A CB -0.985 18.054 19.000 0.065 0.000 0.818 35 A HN 1.225 nan 8.150 nan 0.000 0.445 36 A N 0.079 122.927 122.820 0.045 0.000 2.209 36 A HA 0.088 3.951 4.320 -0.762 0.000 0.212 36 A C 2.224 179.777 177.584 -0.051 0.000 1.158 36 A CA 1.627 53.630 52.037 -0.057 0.000 0.742 36 A CB -0.726 18.152 19.000 -0.202 0.000 0.790 36 A HN 0.960 nan 8.150 nan 0.000 0.472 37 S N -1.415 114.284 115.700 -0.001 0.000 2.522 37 S HA 0.075 4.088 4.470 -0.762 0.000 0.227 37 S C 0.819 175.417 174.600 -0.003 0.000 0.986 37 S CA 1.008 59.206 58.200 -0.005 0.000 0.929 37 S CB -0.048 63.160 63.200 0.015 0.000 0.769 37 S HN 0.326 nan 8.310 nan 0.000 0.529 38 K N 2.545 122.949 120.400 0.006 0.000 3.098 38 K HA 0.422 4.285 4.320 -0.762 0.000 0.170 38 K C -3.114 173.502 176.600 0.026 0.000 1.106 38 K CA -1.742 54.555 56.287 0.017 0.000 0.864 38 K CB 1.102 33.613 32.500 0.018 0.000 1.047 38 K HN 0.190 nan 8.250 nan 0.000 0.609 39 P HA 0.497 nan 4.420 nan 0.000 0.282 39 P C -1.150 176.197 177.300 0.077 0.000 1.259 39 P CA -0.766 62.365 63.100 0.051 0.000 0.826 39 P CB 1.833 33.574 31.700 0.068 0.000 1.064 40 A N 1.328 124.184 122.820 0.060 0.000 2.355 40 A HA 0.634 4.497 4.320 -0.762 0.000 0.317 40 A C -0.962 176.650 177.584 0.047 0.000 1.094 40 A CA -0.662 51.416 52.037 0.068 0.000 0.764 40 A CB 1.197 20.227 19.000 0.050 0.000 1.230 40 A HN 0.302 nan 8.150 nan 0.000 0.448 41 V N 2.149 122.103 119.914 0.066 0.000 2.531 41 V HA 0.501 4.164 4.120 -0.762 0.000 0.301 41 V C -0.234 175.928 176.094 0.113 0.000 1.034 41 V CA -0.471 61.835 62.300 0.011 0.000 0.865 41 V CB 1.636 33.373 31.823 -0.144 0.000 0.995 41 V HN 0.972 nan 8.190 nan 0.000 0.424 42 E N 4.734 124.979 120.200 0.075 0.000 2.199 42 E HA 0.668 4.561 4.350 -0.762 0.000 0.265 42 E C -1.653 175.029 176.600 0.137 0.000 0.882 42 E CA -0.587 55.898 56.400 0.142 0.000 0.759 42 E CB 1.872 31.648 29.700 0.126 0.000 1.148 42 E HN 0.647 nan 8.360 nan 0.000 0.412 43 I N 3.767 124.495 120.570 0.263 0.000 2.509 43 I HA 0.361 4.074 4.170 -0.762 0.000 0.293 43 I C -0.533 175.739 176.117 0.259 0.000 1.020 43 I CA -0.853 60.597 61.300 0.249 0.000 1.088 43 I CB 1.989 40.202 38.000 0.354 0.000 1.267 43 I HN 0.294 nan 8.210 nan 0.000 0.430 44 K N 5.985 126.525 120.400 0.234 0.000 2.450 44 K HA 0.381 4.244 4.320 -0.762 0.000 0.257 44 K C -1.026 175.555 176.600 -0.032 0.000 0.953 44 K CA -0.636 55.727 56.287 0.127 0.000 0.844 44 K CB 2.318 34.891 32.500 0.123 0.000 1.103 44 K HN 0.512 nan 8.250 nan 0.000 0.429 45 Q N 2.961 122.689 119.800 -0.120 0.000 2.322 45 Q HA 0.188 4.071 4.340 -0.762 0.000 0.265 45 Q C -1.115 174.717 176.000 -0.280 0.000 0.985 45 Q CA -0.464 55.066 55.803 -0.455 0.000 0.849 45 Q CB 1.292 29.750 28.738 -0.468 0.000 1.274 45 Q HN 0.514 nan 8.270 nan 0.000 0.449 46 E N 3.475 123.483 120.200 -0.320 0.000 2.346 46 E HA 0.321 4.213 4.350 -0.762 0.000 0.239 46 E C 0.199 176.709 176.600 -0.150 0.000 0.943 46 E CA -0.059 56.238 56.400 -0.171 0.000 0.751 46 E CB 1.266 30.892 29.700 -0.124 0.000 1.241 46 E HN 1.031 nan 8.360 nan 0.000 0.423 47 G N 3.943 112.688 108.800 -0.092 0.000 2.596 47 G HA2 -0.376 3.127 3.960 -0.762 0.000 0.304 47 G HA3 -0.376 3.127 3.960 -0.762 0.000 0.304 47 G C 0.515 175.443 174.900 0.046 0.000 1.189 47 G CA 0.478 45.576 45.100 -0.004 0.000 0.986 47 G HN 0.558 nan 8.290 nan 0.000 0.548 48 D N 1.474 121.951 120.400 0.128 0.000 2.339 48 D HA 0.287 4.470 4.640 -0.762 0.000 0.217 48 D C 0.873 177.262 176.300 0.148 0.000 1.050 48 D CA 0.939 55.115 54.000 0.293 0.000 0.856 48 D CB 0.137 41.128 40.800 0.317 0.000 0.922 48 D HN 0.326 nan 8.370 nan 0.000 0.518 49 T N 0.513 115.007 114.554 -0.100 0.000 2.767 49 T HA 0.431 4.324 4.350 -0.762 0.000 0.284 49 T C -0.359 174.068 174.700 -0.455 0.000 0.973 49 T CA -0.342 61.654 62.100 -0.174 0.000 0.996 49 T CB 0.816 69.609 68.868 -0.125 0.000 0.927 49 T HN -0.208 nan 8.240 nan 0.000 0.456 50 F N 2.227 121.826 119.950 -0.586 0.000 2.551 50 F HA 0.536 4.624 4.527 -0.731 0.000 0.316 50 F C -0.512 174.991 175.800 -0.495 0.000 1.089 50 F CA -1.255 56.350 58.000 -0.659 0.000 0.915 50 F CB 1.644 39.857 39.000 -1.311 0.000 1.186 50 F HN 0.530 nan 8.300 nan 0.000 0.456 51 Y N 4.164 124.349 120.300 -0.191 0.000 2.376 51 Y HA 0.786 4.893 4.550 -0.739 0.000 0.340 51 Y C -1.468 174.415 175.900 -0.027 0.000 0.965 51 Y CA -1.284 56.748 58.100 -0.114 0.000 1.078 51 Y CB 1.117 39.529 38.460 -0.080 0.000 1.193 51 Y HN 0.466 nan 8.280 nan 0.000 0.452 52 I N 6.881 127.113 120.570 -0.563 0.000 2.478 52 I HA 0.365 4.078 4.170 -0.762 0.000 0.287 52 I C -1.138 174.594 176.117 -0.641 0.000 1.042 52 I CA -0.945 60.077 61.300 -0.462 0.000 1.067 52 I CB 2.040 39.917 38.000 -0.205 0.000 1.233 52 I HN 0.542 nan 8.210 nan 0.000 0.431 53 K N 4.722 124.786 120.400 -0.561 0.000 2.274 53 K HA 0.607 4.469 4.320 -0.762 0.000 0.262 53 K C -1.064 175.435 176.600 -0.168 0.000 0.961 53 K CA -0.245 55.836 56.287 -0.343 0.000 0.833 53 K CB 1.584 33.966 32.500 -0.197 0.000 1.102 53 K HN 0.550 nan 8.250 nan 0.000 0.436 54 T N 2.224 116.700 114.554 -0.131 0.000 2.792 54 T HA 0.357 4.249 4.350 -0.762 0.000 0.280 54 T C -1.104 173.569 174.700 -0.045 0.000 0.990 54 T CA -0.668 61.376 62.100 -0.093 0.000 0.960 54 T CB 1.477 70.271 68.868 -0.122 0.000 0.939 54 T HN 0.467 nan 8.240 nan 0.000 0.439 55 S N 2.380 118.070 115.700 -0.017 0.000 2.532 55 S HA 0.848 4.861 4.470 -0.762 0.000 0.299 55 S C 0.118 174.724 174.600 0.010 0.000 1.105 55 S CA -0.914 57.288 58.200 0.003 0.000 1.018 55 S CB 1.780 64.989 63.200 0.016 0.000 1.021 55 S HN 0.933 nan 8.310 nan 0.000 0.483 56 T N -1.876 112.686 114.554 0.013 0.000 2.778 56 T HA 0.434 4.327 4.350 -0.762 0.000 0.293 56 T C 0.919 175.631 174.700 0.021 0.000 1.144 56 T CA -0.398 61.712 62.100 0.018 0.000 1.010 56 T CB 1.054 69.933 68.868 0.018 0.000 1.325 56 T HN 0.296 nan 8.240 nan 0.000 0.515 57 T N -0.295 114.273 114.554 0.023 0.000 2.929 57 T HA -0.036 3.857 4.350 -0.762 0.000 0.271 57 T C 1.602 176.316 174.700 0.023 0.000 1.085 57 T CA 1.577 63.691 62.100 0.023 0.000 1.125 57 T CB -0.639 68.243 68.868 0.023 0.000 0.874 57 T HN 0.446 nan 8.240 nan 0.000 0.494 58 V N 1.306 121.236 119.914 0.027 0.000 2.599 58 V HA 0.255 3.918 4.120 -0.762 0.000 0.245 58 V C 1.118 177.226 176.094 0.024 0.000 1.046 58 V CA 1.029 63.345 62.300 0.028 0.000 1.065 58 V CB -0.434 31.411 31.823 0.036 0.000 0.703 58 V HN 0.617 nan 8.190 nan 0.000 0.464 59 R N -1.834 118.680 120.500 0.023 0.000 2.728 59 R HA 0.478 4.360 4.340 -0.762 0.000 0.274 59 R C -1.570 174.739 176.300 0.015 0.000 1.032 59 R CA -0.623 55.489 56.100 0.020 0.000 0.866 59 R CB 1.352 31.664 30.300 0.020 0.000 1.263 59 R HN -0.070 nan 8.270 nan 0.000 0.475 60 T N 1.727 116.290 114.554 0.015 0.000 2.812 60 T HA 0.493 4.386 4.350 -0.762 0.000 0.282 60 T C -0.819 173.884 174.700 0.005 0.000 0.990 60 T CA -0.528 61.578 62.100 0.010 0.000 0.960 60 T CB 1.604 70.485 68.868 0.021 0.000 0.948 60 T HN 0.644 nan 8.240 nan 0.000 0.438 61 T N 1.123 115.667 114.554 -0.016 0.000 2.829 61 T HA 0.711 4.604 4.350 -0.762 0.000 0.280 61 T C -0.709 173.959 174.700 -0.053 0.000 0.999 61 T CA -0.990 61.097 62.100 -0.021 0.000 0.983 61 T CB 1.839 70.687 68.868 -0.033 0.000 0.968 61 T HN 0.484 nan 8.240 nan 0.000 0.446 62 E N 1.955 122.139 120.200 -0.027 0.000 2.224 62 E HA 0.585 4.478 4.350 -0.762 0.000 0.265 62 E C -0.522 176.067 176.600 -0.018 0.000 0.878 62 E CA -0.906 55.447 56.400 -0.078 0.000 0.759 62 E CB 2.158 31.896 29.700 0.063 0.000 1.164 62 E HN 0.810 nan 8.360 nan 0.000 0.414 63 I N -0.111 120.414 120.570 -0.075 0.000 2.646 63 I HA 0.586 4.299 4.170 -0.762 0.000 0.299 63 I C -0.805 175.331 176.117 0.032 0.000 1.036 63 I CA -0.905 60.436 61.300 0.069 0.000 1.074 63 I CB 1.982 40.100 38.000 0.197 0.000 1.258 63 I HN 0.230 nan 8.210 nan 0.000 0.430 64 N N 5.384 124.123 118.700 0.064 0.000 2.399 64 N HA 0.606 4.889 4.740 -0.762 0.000 0.284 64 N C -1.524 173.908 175.510 -0.131 0.000 1.025 64 N CA -0.238 52.806 53.050 -0.011 0.000 0.885 64 N CB 2.474 41.005 38.487 0.074 0.000 1.339 64 N HN 0.687 nan 8.380 nan 0.000 0.487 65 F N -0.503 119.260 119.950 -0.311 0.000 2.662 65 F HA 0.584 4.648 4.527 -0.771 0.000 0.312 65 F C -0.842 174.861 175.800 -0.162 0.000 1.113 65 F CA -1.187 56.525 58.000 -0.480 0.000 0.951 65 F CB 1.568 39.764 39.000 -1.340 0.000 1.344 65 F HN 0.063 nan 8.300 nan 0.000 0.462 66 K N 2.041 122.516 120.400 0.125 0.000 2.292 66 K HA 0.655 4.518 4.320 -0.762 0.000 0.257 66 K C -1.259 175.491 176.600 0.250 0.000 0.940 66 K CA -0.870 55.506 56.287 0.149 0.000 0.811 66 K CB 2.012 34.568 32.500 0.092 0.000 1.120 66 K HN 0.746 nan 8.250 nan 0.000 0.428 67 V N 3.634 123.689 119.914 0.236 0.000 2.644 67 V HA 0.068 3.731 4.120 -0.762 0.000 0.305 67 V C 1.399 177.534 176.094 0.069 0.000 1.053 67 V CA 1.842 64.184 62.300 0.069 0.000 1.186 67 V CB 0.441 32.220 31.823 -0.074 0.000 0.895 67 V HN 1.172 nan 8.190 nan 0.000 0.490 68 G N 3.802 112.612 108.800 0.018 0.000 2.175 68 G HA2 -0.198 3.305 3.960 -0.762 0.000 0.244 68 G HA3 -0.198 3.305 3.960 -0.762 0.000 0.244 68 G C -0.032 174.902 174.900 0.057 0.000 0.982 68 G CA 0.183 45.303 45.100 0.032 0.000 0.641 68 G HN 0.699 nan 8.290 nan 0.000 0.527 69 E N 0.511 120.771 120.200 0.100 0.000 2.176 69 E HA 0.430 4.323 4.350 -0.762 0.000 0.267 69 E C -0.207 176.507 176.600 0.191 0.000 0.893 69 E CA -0.705 55.767 56.400 0.121 0.000 0.761 69 E CB 1.835 31.610 29.700 0.124 0.000 1.133 69 E HN 0.388 nan 8.360 nan 0.000 0.409 70 E N 2.821 123.099 120.200 0.130 0.000 2.413 70 E HA 0.144 4.037 4.350 -0.762 0.000 0.263 70 E C -1.001 175.747 176.600 0.247 0.000 1.015 70 E CA 0.069 56.539 56.400 0.115 0.000 0.916 70 E CB 0.413 30.123 29.700 0.018 0.000 0.947 70 E HN 0.311 nan 8.360 nan 0.000 0.440 71 F N 0.496 120.451 119.950 0.008 0.000 2.664 71 F HA 0.493 4.543 4.527 -0.795 0.000 0.317 71 F C -1.020 174.797 175.800 0.027 0.000 1.108 71 F CA -1.303 56.723 58.000 0.043 0.000 0.957 71 F CB 1.004 40.066 39.000 0.103 0.000 1.365 71 F HN 0.340 nan 8.300 nan 0.000 0.475 72 E N 0.773 121.025 120.200 0.087 0.000 2.183 72 E HA 0.529 4.422 4.350 -0.762 0.000 0.271 72 E C -1.088 175.534 176.600 0.036 0.000 0.919 72 E CA -0.366 56.008 56.400 -0.042 0.000 0.781 72 E CB 1.889 31.604 29.700 0.025 0.000 1.140 72 E HN 0.874 nan 8.360 nan 0.000 0.402 73 E N 3.022 123.185 120.200 -0.062 0.000 2.245 73 E HA 0.368 4.261 4.350 -0.762 0.000 0.199 73 E C -0.840 175.761 176.600 0.003 0.000 0.951 73 E CA -0.936 55.487 56.400 0.038 0.000 0.866 73 E CB 1.124 30.898 29.700 0.123 0.000 2.026 73 E HN 0.411 nan 8.360 nan 0.000 0.436 74 Q N 0.478 120.288 119.800 0.018 0.000 2.423 74 Q HA 0.368 4.251 4.340 -0.762 0.000 0.278 74 Q C -0.927 175.082 176.000 0.015 0.000 1.097 74 Q CA -0.862 54.946 55.803 0.008 0.000 0.809 74 Q CB 2.413 31.159 28.738 0.013 0.000 1.391 74 Q HN 0.705 nan 8.270 nan 0.000 0.428 75 T N -2.394 112.167 114.554 0.012 0.000 2.701 75 T HA 0.030 3.923 4.350 -0.762 0.000 0.303 75 T C 1.102 175.821 174.700 0.032 0.000 1.030 75 T CA -0.458 61.658 62.100 0.027 0.000 1.010 75 T CB 0.565 69.443 68.868 0.015 0.000 1.007 75 T HN 0.400 nan 8.240 nan 0.000 0.532 76 V N 1.106 121.048 119.914 0.047 0.000 2.720 76 V HA -0.075 3.588 4.120 -0.762 0.000 0.256 76 V C 1.752 177.876 176.094 0.049 0.000 1.082 76 V CA 2.302 64.642 62.300 0.066 0.000 1.101 76 V CB -0.996 30.891 31.823 0.108 0.000 0.693 76 V HN 1.022 nan 8.190 nan 0.000 0.479 77 D N -1.200 119.212 120.400 0.020 0.000 2.358 77 D HA 0.215 4.398 4.640 -0.762 0.000 0.224 77 D C 1.334 177.636 176.300 0.004 0.000 1.123 77 D CA 0.731 54.731 54.000 0.001 0.000 0.833 77 D CB 0.272 41.062 40.800 -0.017 0.000 0.946 77 D HN 0.593 nan 8.370 nan 0.000 0.505 78 G N 0.986 109.793 108.800 0.012 0.000 2.141 78 G HA2 -0.284 3.219 3.960 -0.762 0.000 0.231 78 G HA3 -0.284 3.219 3.960 -0.762 0.000 0.231 78 G C 0.128 175.031 174.900 0.004 0.000 0.984 78 G CA -0.385 44.721 45.100 0.010 0.000 0.660 78 G HN 0.402 nan 8.290 nan 0.000 0.525 79 R N 0.791 121.291 120.500 0.000 0.000 2.357 79 R HA 0.443 4.326 4.340 -0.762 0.000 0.296 79 R C -2.527 173.768 176.300 -0.009 0.000 1.052 79 R CA -1.771 54.326 56.100 -0.006 0.000 0.988 79 R CB 0.898 31.192 30.300 -0.010 0.000 1.025 79 R HN 0.086 nan 8.270 nan 0.000 0.469 80 P HA 0.019 nan 4.420 nan 0.000 0.271 80 P C -0.680 176.599 177.300 -0.034 0.000 1.216 80 P CA -0.351 62.739 63.100 -0.017 0.000 0.771 80 P CB 0.558 32.251 31.700 -0.011 0.000 0.864 81 C N 1.494 120.761 119.300 -0.056 0.000 3.173 81 C HA 0.626 4.629 4.460 -0.762 0.000 0.310 81 C C -0.997 173.908 174.990 -0.143 0.000 1.306 81 C CA -1.131 57.834 59.018 -0.088 0.000 1.426 81 C CB 1.773 29.459 27.740 -0.089 0.000 1.800 81 C HN 0.303 nan 8.230 nan 0.000 0.470 82 K N 1.833 122.136 120.400 -0.161 0.000 2.172 82 K HA 0.697 4.559 4.320 -0.762 0.000 0.276 82 K C -0.279 176.122 176.600 -0.332 0.000 1.013 82 K CA 0.152 56.304 56.287 -0.224 0.000 0.913 82 K CB 1.870 34.281 32.500 -0.147 0.000 1.055 82 K HN 0.868 nan 8.250 nan 0.000 0.461 83 S N 1.628 116.978 115.700 -0.582 0.000 2.568 83 S HA 0.644 4.657 4.470 -0.762 0.000 0.293 83 S C -1.334 172.930 174.600 -0.560 0.000 1.089 83 S CA -0.766 57.011 58.200 -0.704 0.000 0.945 83 S CB 1.559 64.057 63.200 -1.170 0.000 1.077 83 S HN 0.428 nan 8.310 nan 0.000 0.485 84 L N 2.634 123.642 121.223 -0.357 0.000 2.516 84 L HA 0.652 4.534 4.340 -0.762 0.000 0.267 84 L C -1.547 175.157 176.870 -0.276 0.000 0.957 84 L CA -0.373 54.358 54.840 -0.181 0.000 0.860 84 L CB 1.552 43.523 42.059 -0.147 0.000 1.265 84 L HN 0.468 nan 8.230 nan 0.000 0.403 85 V N 4.944 124.700 119.914 -0.263 0.000 2.472 85 V HA 0.615 4.278 4.120 -0.762 0.000 0.290 85 V C -0.098 175.771 176.094 -0.375 0.000 1.037 85 V CA -0.622 61.379 62.300 -0.499 0.000 0.908 85 V CB 1.686 33.056 31.823 -0.756 0.000 0.985 85 V HN 0.743 nan 8.190 nan 0.000 0.454 86 K N 2.620 122.781 120.400 -0.398 0.000 2.443 86 K HA 0.459 4.322 4.320 -0.762 0.000 0.251 86 K C -1.567 174.859 176.600 -0.290 0.000 0.972 86 K CA -0.690 55.432 56.287 -0.275 0.000 0.833 86 K CB 2.419 34.839 32.500 -0.134 0.000 1.317 86 K HN 0.550 nan 8.250 nan 0.000 0.441 87 W N 1.868 123.150 121.300 -0.030 0.000 2.287 87 W HA 0.120 4.333 4.660 -0.745 0.000 0.313 87 W C 1.390 177.903 176.519 -0.010 0.000 1.267 87 W CA 0.059 57.400 57.345 -0.006 0.000 1.201 87 W CB 0.727 30.210 29.460 0.039 0.000 1.196 87 W HN 0.781 nan 8.180 nan 0.000 0.536 88 E N 1.686 122.041 120.200 0.258 0.000 2.250 88 E HA -0.029 3.864 4.350 -0.762 0.000 0.192 88 E C 0.552 177.251 176.600 0.164 0.000 0.986 88 E CA 0.938 57.431 56.400 0.156 0.000 0.849 88 E CB 0.406 30.163 29.700 0.094 0.000 0.797 88 E HN 0.390 nan 8.360 nan 0.000 0.482 89 S N -1.567 114.266 115.700 0.223 0.000 2.727 89 S HA 0.204 4.217 4.470 -0.762 0.000 0.278 89 S C 0.317 174.971 174.600 0.091 0.000 1.186 89 S CA -0.790 57.487 58.200 0.128 0.000 0.836 89 S CB 0.931 64.194 63.200 0.105 0.000 1.186 89 S HN 0.093 nan 8.310 nan 0.000 0.499 90 E N 1.150 121.335 120.200 -0.024 0.000 2.265 90 E HA -0.102 3.791 4.350 -0.762 0.000 0.196 90 E C 0.923 177.487 176.600 -0.059 0.000 0.996 90 E CA 1.287 57.586 56.400 -0.168 0.000 0.832 90 E CB -0.202 29.422 29.700 -0.126 0.000 0.756 90 E HN 0.639 nan 8.360 nan 0.000 0.491 91 N N 0.234 119.010 118.700 0.127 0.000 2.177 91 N HA 0.013 4.296 4.740 -0.762 0.000 0.218 91 N C -0.354 175.435 175.510 0.466 0.000 1.182 91 N CA 0.028 53.228 53.050 0.250 0.000 0.882 91 N CB 0.633 39.182 38.487 0.104 0.000 1.052 91 N HN -0.104 nan 8.380 nan 0.000 0.519 92 K N 1.179 121.884 120.400 0.508 0.000 2.513 92 K HA 0.379 4.242 4.320 -0.762 0.000 0.251 92 K C -1.078 175.764 176.600 0.404 0.000 0.939 92 K CA -0.640 55.907 56.287 0.433 0.000 0.793 92 K CB 1.912 34.556 32.500 0.239 0.000 1.241 92 K HN 0.175 nan 8.250 nan 0.000 0.431 93 M N 2.274 121.954 119.600 0.133 0.000 2.598 93 M HA 0.631 4.654 4.480 -0.762 0.000 0.317 93 M C -1.460 174.683 176.300 -0.262 0.000 1.179 93 M CA -0.978 54.187 55.300 -0.226 0.000 0.936 93 M CB 2.097 34.274 32.600 -0.705 0.000 1.713 93 M HN 0.292 nan 8.290 nan 0.000 0.460 94 V N 1.893 121.580 119.914 -0.379 0.000 2.709 94 V HA 0.683 4.346 4.120 -0.762 0.000 0.308 94 V C -1.752 173.947 176.094 -0.659 0.000 1.062 94 V CA -0.433 61.613 62.300 -0.424 0.000 0.901 94 V CB 1.822 33.505 31.823 -0.233 0.000 1.003 94 V HN 1.130 nan 8.190 nan 0.000 0.425 95 C N 6.489 125.224 119.300 -0.940 0.000 2.340 95 C HA 0.666 4.669 4.460 -0.762 0.000 0.323 95 C C -0.206 174.364 174.990 -0.700 0.000 1.260 95 C CA -0.373 57.997 59.018 -1.080 0.000 1.464 95 C CB 0.586 27.026 27.740 -2.166 0.000 2.156 95 C HN 1.004 nan 8.230 nan 0.000 0.476 96 E N 3.683 123.605 120.200 -0.464 0.000 2.204 96 E HA 0.387 4.280 4.350 -0.762 0.000 0.276 96 E C -0.785 175.646 176.600 -0.282 0.000 0.974 96 E CA -0.272 55.945 56.400 -0.305 0.000 0.815 96 E CB 1.702 31.270 29.700 -0.220 0.000 1.119 96 E HN 0.688 nan 8.360 nan 0.000 0.393 97 Q N 1.642 121.321 119.800 -0.202 0.000 2.365 97 Q HA 0.416 4.299 4.340 -0.762 0.000 0.269 97 Q C -0.876 175.047 176.000 -0.128 0.000 1.061 97 Q CA -0.674 55.026 55.803 -0.173 0.000 0.816 97 Q CB 2.912 31.584 28.738 -0.110 0.000 1.325 97 Q HN 0.206 nan 8.270 nan 0.000 0.446 98 K N 2.873 123.198 120.400 -0.126 0.000 2.471 98 K HA 0.397 4.260 4.320 -0.762 0.000 0.252 98 K C -1.085 175.467 176.600 -0.080 0.000 0.938 98 K CA -0.545 55.687 56.287 -0.092 0.000 0.796 98 K CB 1.167 33.613 32.500 -0.089 0.000 1.161 98 K HN 0.596 nan 8.250 nan 0.000 0.425 99 L N 5.437 126.625 121.223 -0.059 0.000 2.485 99 L HA 0.010 3.892 4.340 -0.762 0.000 0.275 99 L C 1.602 178.445 176.870 -0.045 0.000 1.207 99 L CA -0.115 54.696 54.840 -0.048 0.000 0.855 99 L CB 0.411 42.449 42.059 -0.035 0.000 1.114 99 L HN 0.736 nan 8.230 nan 0.000 0.485 100 L N 2.262 123.461 121.223 -0.041 0.000 2.072 100 L HA -0.062 3.821 4.340 -0.762 0.000 0.205 100 L C 0.701 177.556 176.870 -0.025 0.000 1.079 100 L CA 1.269 56.089 54.840 -0.033 0.000 0.752 100 L CB -0.325 41.717 42.059 -0.028 0.000 0.906 100 L HN 0.652 nan 8.230 nan 0.000 0.436 101 K N -0.360 120.027 120.400 -0.022 0.000 2.443 101 K HA 0.643 4.506 4.320 -0.762 0.000 0.252 101 K C -0.235 176.354 176.600 -0.018 0.000 0.933 101 K CA -0.268 56.008 56.287 -0.018 0.000 0.792 101 K CB 2.366 34.858 32.500 -0.013 0.000 1.185 101 K HN 0.053 nan 8.250 nan 0.000 0.425 102 G N 1.712 110.501 108.800 -0.018 0.000 2.610 102 G HA2 -0.148 3.355 3.960 -0.762 0.000 0.304 102 G HA3 -0.148 3.355 3.960 -0.762 0.000 0.304 102 G C -1.351 173.537 174.900 -0.019 0.000 1.309 102 G CA -0.711 44.379 45.100 -0.017 0.000 0.906 102 G HN 0.702 nan 8.290 nan 0.000 0.521 103 E N -0.893 119.296 120.200 -0.018 0.000 2.359 103 E HA 0.734 4.626 4.350 -0.762 0.000 0.266 103 E C 0.285 176.874 176.600 -0.019 0.000 0.920 103 E CA -0.484 55.904 56.400 -0.020 0.000 0.788 103 E CB 2.186 31.875 29.700 -0.018 0.000 1.279 103 E HN 1.590 nan 8.360 nan 0.000 0.438 104 G N 0.749 109.536 108.800 -0.020 0.000 2.342 104 G HA2 0.366 3.868 3.960 -0.762 0.000 0.297 104 G HA3 0.366 3.868 3.960 -0.762 0.000 0.297 104 G C -2.874 172.015 174.900 -0.020 0.000 1.313 104 G CA -0.881 44.207 45.100 -0.019 0.000 0.830 104 G HN 0.337 nan 8.290 nan 0.000 0.506 105 P HA 0.265 nan 4.420 nan 0.000 0.270 105 P C -0.403 176.886 177.300 -0.020 0.000 1.223 105 P CA -0.321 62.769 63.100 -0.017 0.000 0.785 105 P CB 0.579 32.270 31.700 -0.014 0.000 0.923 106 K N 1.431 121.819 120.400 -0.021 0.000 2.349 106 K HA 0.245 4.108 4.320 -0.762 0.000 0.289 106 K C -0.311 176.276 176.600 -0.022 0.000 1.064 106 K CA -0.117 56.153 56.287 -0.028 0.000 0.947 106 K CB -0.052 32.429 32.500 -0.030 0.000 1.007 106 K HN 0.615 nan 8.250 nan 0.000 0.478 107 T N 0.250 114.789 114.554 -0.024 0.000 2.885 107 T HA 0.635 4.528 4.350 -0.762 0.000 0.285 107 T C -0.472 174.216 174.700 -0.020 0.000 1.019 107 T CA -0.806 61.291 62.100 -0.004 0.000 1.010 107 T CB 1.644 70.521 68.868 0.015 0.000 1.022 107 T HN 0.554 nan 8.240 nan 0.000 0.466 108 S N 0.829 116.535 115.700 0.010 0.000 2.615 108 S HA 0.821 4.834 4.470 -0.762 0.000 0.269 108 S C -1.669 172.986 174.600 0.091 0.000 1.161 108 S CA -1.208 56.962 58.200 -0.049 0.000 0.817 108 S CB 1.428 64.563 63.200 -0.109 0.000 1.131 108 S HN 1.276 nan 8.310 nan 0.000 0.467 109 W N 0.193 121.442 121.300 -0.086 0.000 3.075 109 W HA 0.746 5.369 4.660 -0.062 0.000 0.334 109 W C -1.395 175.067 176.519 -0.096 0.000 1.243 109 W CA -0.498 56.801 57.345 -0.075 0.000 1.170 109 W CB 0.766 30.180 29.460 -0.075 0.000 1.452 109 W HN 1.115 nan 8.180 nan 0.000 0.572 110 T N -0.513 114.225 114.554 0.307 0.000 2.906 110 T HA 0.806 4.699 4.350 -0.762 0.000 0.295 110 T C -1.506 173.381 174.700 0.311 0.000 1.075 110 T CA -0.864 61.336 62.100 0.167 0.000 1.005 110 T CB 2.425 71.330 68.868 0.062 0.000 1.136 110 T HN 0.552 nan 8.240 nan 0.000 0.498 111 L N 1.147 122.508 121.223 0.230 0.000 2.470 111 L HA 0.618 4.501 4.340 -0.762 0.000 0.268 111 L C -0.708 176.343 176.870 0.302 0.000 0.964 111 L CA -0.625 54.353 54.840 0.229 0.000 0.839 111 L CB 2.215 44.385 42.059 0.184 0.000 1.276 111 L HN 0.896 nan 8.230 nan 0.000 0.403 112 E N 3.319 123.690 120.200 0.285 0.000 2.248 112 E HA 0.488 4.381 4.350 -0.762 0.000 0.267 112 E C -1.845 174.827 176.600 0.120 0.000 0.877 112 E CA -0.846 55.719 56.400 0.275 0.000 0.759 112 E CB 2.566 32.360 29.700 0.157 0.000 1.182 112 E HN 0.344 nan 8.360 nan 0.000 0.418 113 L N 4.523 125.713 121.223 -0.054 0.000 2.294 113 L HA 0.376 4.258 4.340 -0.762 0.000 0.283 113 L C -0.141 176.668 176.870 -0.101 0.000 1.015 113 L CA -0.179 54.482 54.840 -0.298 0.000 0.831 113 L CB 1.076 42.620 42.059 -0.858 0.000 1.217 113 L HN 0.720 nan 8.230 nan 0.000 0.420 114 T N 0.782 115.319 114.554 -0.028 0.000 2.788 114 T HA 0.139 4.032 4.350 -0.762 0.000 0.287 114 T C 1.007 175.714 174.700 0.010 0.000 1.007 114 T CA -0.056 62.050 62.100 0.011 0.000 1.005 114 T CB 0.552 69.439 68.868 0.032 0.000 1.012 114 T HN 0.600 nan 8.240 nan 0.000 0.530 115 N N 0.511 119.221 118.700 0.017 0.000 2.381 115 N HA -0.135 4.148 4.740 -0.762 0.000 0.182 115 N C 1.363 176.886 175.510 0.022 0.000 1.025 115 N CA 1.314 54.373 53.050 0.015 0.000 0.888 115 N CB -0.348 38.148 38.487 0.014 0.000 0.965 115 N HN 0.809 nan 8.380 nan 0.000 0.438 116 D N -1.188 119.231 120.400 0.032 0.000 2.340 116 D HA 0.067 4.250 4.640 -0.762 0.000 0.220 116 D C 0.945 177.281 176.300 0.060 0.000 1.039 116 D CA 0.774 54.797 54.000 0.039 0.000 0.866 116 D CB -0.309 40.514 40.800 0.039 0.000 0.913 116 D HN 0.243 nan 8.370 nan 0.000 0.523 117 G N 0.672 109.517 108.800 0.076 0.000 2.132 117 G HA2 -0.244 3.259 3.960 -0.762 0.000 0.234 117 G HA3 -0.244 3.259 3.960 -0.762 0.000 0.234 117 G C -0.179 174.868 174.900 0.245 0.000 0.989 117 G CA 0.017 45.199 45.100 0.135 0.000 0.676 117 G HN 0.457 nan 8.290 nan 0.000 0.522 118 E N -0.719 119.585 120.200 0.173 0.000 2.277 118 E HA 0.594 4.486 4.350 -0.762 0.000 0.274 118 E C -0.403 176.249 176.600 0.087 0.000 1.022 118 E CA -0.886 55.633 56.400 0.200 0.000 0.853 118 E CB 1.921 31.695 29.700 0.123 0.000 1.086 118 E HN 0.184 nan 8.360 nan 0.000 0.397 119 L N 3.750 124.986 121.223 0.021 0.000 2.287 119 L HA 0.427 4.309 4.340 -0.762 0.000 0.287 119 L C -1.230 175.662 176.870 0.036 0.000 1.022 119 L CA -0.126 54.575 54.840 -0.231 0.000 0.814 119 L CB 0.801 42.329 42.059 -0.885 0.000 1.217 119 L HN 0.442 nan 8.230 nan 0.000 0.420 120 I N 6.006 126.603 120.570 0.045 0.000 2.389 120 I HA 0.332 4.045 4.170 -0.762 0.000 0.288 120 I C -0.943 175.243 176.117 0.115 0.000 0.999 120 I CA -0.782 60.576 61.300 0.097 0.000 1.129 120 I CB 1.784 39.828 38.000 0.073 0.000 1.288 120 I HN 0.457 nan 8.210 nan 0.000 0.444 121 L N 7.361 128.674 121.223 0.149 0.000 2.295 121 L HA 0.639 4.522 4.340 -0.762 0.000 0.285 121 L C 0.143 177.081 176.870 0.114 0.000 1.035 121 L CA 0.314 55.232 54.840 0.129 0.000 0.806 121 L CB 1.620 43.766 42.059 0.143 0.000 1.214 121 L HN 0.728 nan 8.230 nan 0.000 0.426 122 T N 2.820 117.454 114.554 0.132 0.000 2.912 122 T HA 0.765 4.658 4.350 -0.762 0.000 0.288 122 T C -0.389 174.406 174.700 0.159 0.000 1.030 122 T CA -0.797 61.374 62.100 0.119 0.000 1.020 122 T CB 1.284 70.208 68.868 0.094 0.000 1.056 122 T HN 0.608 nan 8.240 nan 0.000 0.480 123 M N 2.023 121.705 119.600 0.137 0.000 2.326 123 M HA 0.455 4.477 4.480 -0.762 0.000 0.292 123 M C -1.054 175.314 176.300 0.114 0.000 1.081 123 M CA -0.557 54.837 55.300 0.157 0.000 0.919 123 M CB 2.934 35.625 32.600 0.152 0.000 1.634 123 M HN 0.744 nan 8.290 nan 0.000 0.451 124 T N 1.827 116.438 114.554 0.095 0.000 2.876 124 T HA 0.807 4.700 4.350 -0.762 0.000 0.289 124 T C -1.089 173.635 174.700 0.041 0.000 1.014 124 T CA -0.727 61.406 62.100 0.055 0.000 0.986 124 T CB 1.869 70.757 68.868 0.034 0.000 1.021 124 T HN 0.692 nan 8.240 nan 0.000 0.458 125 A N 2.950 125.785 122.820 0.025 0.000 2.375 125 A HA 0.674 4.537 4.320 -0.762 0.000 0.291 125 A C 0.320 177.905 177.584 0.002 0.000 1.160 125 A CA -0.588 51.455 52.037 0.011 0.000 0.747 125 A CB 0.327 19.331 19.000 0.006 0.000 1.170 125 A HN 0.836 nan 8.150 nan 0.000 0.458 126 D N 1.379 121.777 120.400 -0.004 0.000 4.187 126 D HA -0.228 3.955 4.640 -0.762 0.000 0.175 126 D C 0.238 176.536 176.300 -0.003 0.000 0.709 126 D CA 2.325 56.321 54.000 -0.007 0.000 1.055 126 D CB -0.405 40.389 40.800 -0.009 0.000 0.477 126 D HN 0.636 nan 8.370 nan 0.000 0.438 127 D N 0.239 120.638 120.400 -0.002 0.000 2.360 127 D HA 0.156 4.339 4.640 -0.762 0.000 0.210 127 D C 0.035 176.338 176.300 0.006 0.000 1.047 127 D CA 0.162 54.162 54.000 0.001 0.000 0.854 127 D CB 0.544 41.344 40.800 -0.001 0.000 0.936 127 D HN 0.021 nan 8.370 nan 0.000 0.514 128 V N 1.680 121.598 119.914 0.008 0.000 2.407 128 V HA 0.250 3.913 4.120 -0.762 0.000 0.278 128 V C 0.172 176.281 176.094 0.026 0.000 1.037 128 V CA -0.595 61.712 62.300 0.013 0.000 0.900 128 V CB 2.034 33.861 31.823 0.007 0.000 0.983 128 V HN -0.226 nan 8.190 nan 0.000 0.459 129 V N 4.720 124.654 119.914 0.032 0.000 2.409 129 V HA 0.326 3.989 4.120 -0.762 0.000 0.291 129 V C 0.020 176.149 176.094 0.059 0.000 1.020 129 V CA -0.553 61.774 62.300 0.046 0.000 0.848 129 V CB 1.603 33.449 31.823 0.039 0.000 0.990 129 V HN 1.016 nan 8.190 nan 0.000 0.430 130 C N 4.906 124.256 119.300 0.084 0.000 2.350 130 C HA 0.781 4.784 4.460 -0.762 0.000 0.348 130 C C 0.528 175.568 174.990 0.082 0.000 1.260 130 C CA 0.187 59.269 59.018 0.106 0.000 1.966 130 C CB 0.229 28.080 27.740 0.186 0.000 2.380 130 C HN 0.955 nan 8.230 nan 0.000 0.535 131 T N 5.668 120.256 114.554 0.057 0.000 2.848 131 T HA 0.465 4.357 4.350 -0.762 0.000 0.285 131 T C -0.980 173.713 174.700 -0.010 0.000 0.995 131 T CA -0.479 61.642 62.100 0.035 0.000 0.970 131 T CB 1.156 70.041 68.868 0.029 0.000 0.976 131 T HN 0.732 nan 8.240 nan 0.000 0.441 132 K N 1.905 122.287 120.400 -0.029 0.000 2.378 132 K HA 0.754 4.617 4.320 -0.762 0.000 0.252 132 K C -1.222 175.271 176.600 -0.179 0.000 0.931 132 K CA -0.818 55.368 56.287 -0.167 0.000 0.794 132 K CB 2.411 34.787 32.500 -0.207 0.000 1.181 132 K HN 0.283 nan 8.250 nan 0.000 0.425 133 V N 3.347 123.072 119.914 -0.315 0.000 2.604 133 V HA 0.488 4.151 4.120 -0.762 0.000 0.305 133 V C -1.224 174.677 176.094 -0.321 0.000 1.043 133 V CA -0.860 61.342 62.300 -0.163 0.000 0.888 133 V CB 0.956 32.742 31.823 -0.062 0.000 0.995 133 V HN 0.612 nan 8.190 nan 0.000 0.429 134 Y N 2.431 122.762 120.300 0.052 0.000 2.570 134 Y HA 0.803 4.886 4.550 -0.778 0.000 0.345 134 Y C 0.049 176.135 175.900 0.310 0.000 1.014 134 Y CA -1.152 57.046 58.100 0.164 0.000 1.063 134 Y CB 2.142 40.721 38.460 0.199 0.000 1.272 134 Y HN 0.536 nan 8.280 nan 0.000 0.477 135 V N -0.923 119.303 119.914 0.521 0.000 2.914 135 V HA 0.670 4.333 4.120 -0.762 0.000 0.314 135 V C -0.687 175.555 176.094 0.247 0.000 1.084 135 V CA -1.388 61.154 62.300 0.403 0.000 0.963 135 V CB 1.956 33.884 31.823 0.175 0.000 1.025 135 V HN 0.843 nan 8.190 nan 0.000 0.432 136 R N 1.731 122.138 120.500 -0.156 0.000 2.308 136 R HA 0.386 4.269 4.340 -0.762 0.000 0.305 136 R C 0.235 176.327 176.300 -0.347 0.000 1.053 136 R CA -0.298 55.361 56.100 -0.734 0.000 0.957 136 R CB 0.815 30.518 30.300 -0.995 0.000 1.022 136 R HN 0.955 nan 8.270 nan 0.000 0.461 137 E N 0.000 120.005 120.200 -0.326 0.000 2.725 137 E HA 0.000 3.893 4.350 -0.762 0.000 0.291 137 E CA 0.000 56.294 56.400 -0.177 0.000 0.976 137 E CB 0.000 29.616 29.700 -0.140 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440