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 3lz7_1_C DATA FIRST_RESID 2 DATA SEQUENCE LWKKTFTLEN LNQLCSNSAV SHLGIEISAF GEDWIEATXP VDHRTXQPFG DATA SEQUENCE VLHGGVSVAL AETIGSLAGS LCLEEGKTVV GLDINANHLR PVRSGKVTAR DATA SEQUENCE ATPINLGRNI QVWQIDIRTE ENKLCCVSRL TLSVINLLEH HH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.747 176.870 -0.205 0.000 1.165 2 L CA 0.000 54.615 54.840 -0.376 0.000 0.813 2 L CB 0.000 41.577 42.059 -0.804 0.000 0.961 3 W N 3.357 124.736 121.300 0.132 0.000 2.253 3 W HA 0.190 4.850 4.660 0.000 0.000 0.322 3 W C 1.134 177.722 176.519 0.116 0.000 1.342 3 W CA -0.496 56.950 57.345 0.167 0.000 1.218 3 W CB 0.557 30.161 29.460 0.240 0.000 1.205 3 W HN -0.042 nan 8.180 nan 0.000 0.551 4 K N 2.151 122.777 120.400 0.377 0.000 2.391 4 K HA 0.147 4.467 4.320 -0.000 0.000 0.197 4 K C 0.114 176.828 176.600 0.190 0.000 1.087 4 K CA 0.298 56.717 56.287 0.219 0.000 1.012 4 K CB 0.474 33.068 32.500 0.157 0.000 0.925 4 K HN 0.418 nan 8.250 nan 0.000 0.547 5 K N 1.342 121.885 120.400 0.238 0.000 2.123 5 K HA 0.281 4.601 4.320 -0.000 0.000 0.259 5 K C -0.439 176.283 176.600 0.204 0.000 0.960 5 K CA -0.296 56.098 56.287 0.178 0.000 0.872 5 K CB 1.571 34.151 32.500 0.133 0.000 1.079 5 K HN -0.217 nan 8.250 nan 0.000 0.440 6 T N 3.321 117.930 114.554 0.091 0.000 2.832 6 T HA 0.405 4.755 4.350 -0.000 0.000 0.296 6 T C -0.480 174.231 174.700 0.019 0.000 0.968 6 T CA -0.193 61.891 62.100 -0.027 0.000 1.107 6 T CB -0.169 68.678 68.868 -0.035 0.000 0.916 6 T HN 0.460 nan 8.240 nan 0.000 0.517 7 F N -0.573 119.251 119.950 -0.210 0.000 2.713 7 F HA 0.761 5.288 4.527 0.000 0.000 0.311 7 F C -0.358 175.282 175.800 -0.266 0.000 1.141 7 F CA -1.304 56.540 58.000 -0.260 0.000 0.939 7 F CB 1.069 39.842 39.000 -0.379 0.000 1.325 7 F HN 0.567 nan 8.300 nan 0.000 0.453 8 T N -0.948 113.607 114.554 0.003 0.000 2.930 8 T HA 0.509 4.859 4.350 -0.000 0.000 0.290 8 T C 0.420 175.175 174.700 0.090 0.000 1.052 8 T CA -0.924 61.177 62.100 0.002 0.000 1.017 8 T CB 1.703 70.575 68.868 0.008 0.000 1.137 8 T HN 0.859 nan 8.240 nan 0.000 0.511 9 L N 0.289 121.582 121.223 0.117 0.000 2.131 9 L HA -0.029 4.311 4.340 -0.000 0.000 0.210 9 L C 2.884 179.776 176.870 0.037 0.000 1.092 9 L CA 1.120 56.013 54.840 0.088 0.000 0.759 9 L CB -0.425 41.722 42.059 0.148 0.000 0.903 9 L HN 0.710 nan 8.230 nan 0.000 0.435 10 E N 0.571 120.793 120.200 0.036 0.000 2.051 10 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 10 E C 1.843 178.442 176.600 -0.001 0.000 0.991 10 E CA 1.201 57.610 56.400 0.016 0.000 0.799 10 E CB -0.343 29.366 29.700 0.016 0.000 0.748 10 E HN 0.585 nan 8.360 nan 0.000 0.449 11 N N 0.336 119.036 118.700 0.000 0.000 2.036 11 N HA -0.171 4.569 4.740 -0.000 0.000 0.195 11 N C 2.089 177.575 175.510 -0.041 0.000 1.037 11 N CA 1.230 54.271 53.050 -0.014 0.000 0.855 11 N CB -0.211 38.274 38.487 -0.002 0.000 1.033 11 N HN 0.084 nan 8.380 nan 0.000 0.423 12 L N 0.878 122.063 121.223 -0.063 0.000 2.046 12 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 12 L C 1.918 178.740 176.870 -0.081 0.000 1.077 12 L CA 0.934 55.703 54.840 -0.117 0.000 0.747 12 L CB -0.557 41.389 42.059 -0.188 0.000 0.896 12 L HN 0.281 nan 8.230 nan 0.000 0.432 13 N N -0.418 118.253 118.700 -0.048 0.000 2.188 13 N HA -0.164 4.576 4.740 -0.000 0.000 0.184 13 N C 1.931 177.424 175.510 -0.028 0.000 1.018 13 N CA 0.928 53.959 53.050 -0.032 0.000 0.858 13 N CB -0.127 38.352 38.487 -0.012 0.000 0.989 13 N HN 0.381 nan 8.380 nan 0.000 0.426 14 Q N 0.844 120.629 119.800 -0.026 0.000 2.050 14 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 14 Q C 2.225 178.207 176.000 -0.031 0.000 0.980 14 Q CA 0.779 56.568 55.803 -0.023 0.000 0.840 14 Q CB -0.534 28.192 28.738 -0.019 0.000 0.898 14 Q HN 0.336 nan 8.270 nan 0.000 0.424 15 L N -0.070 121.126 121.223 -0.044 0.000 2.131 15 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 15 L C 1.929 178.770 176.870 -0.049 0.000 1.092 15 L CA 1.660 56.469 54.840 -0.051 0.000 0.759 15 L CB -0.388 41.628 42.059 -0.072 0.000 0.903 15 L HN 0.117 nan 8.230 nan 0.000 0.435 16 C N 0.230 119.501 119.300 -0.049 0.000 2.626 16 C HA 0.218 4.678 4.460 -0.000 0.000 0.266 16 C C 1.528 176.502 174.990 -0.026 0.000 1.317 16 C CA 0.032 59.024 59.018 -0.042 0.000 1.716 16 C CB -1.984 25.728 27.740 -0.046 0.000 1.819 16 C HN 0.698 nan 8.230 nan 0.000 0.578 17 S N 1.586 117.273 115.700 -0.022 0.000 2.562 17 S HA 0.203 4.673 4.470 -0.000 0.000 0.281 17 S C 0.336 174.929 174.600 -0.011 0.000 1.333 17 S CA 0.042 58.235 58.200 -0.012 0.000 1.052 17 S CB 0.104 63.298 63.200 -0.011 0.000 0.884 17 S HN 0.537 nan 8.310 nan 0.000 0.506 18 N N 0.211 118.910 118.700 -0.001 0.000 2.756 18 N HA -0.201 4.539 4.740 -0.000 0.000 0.248 18 N C -0.318 175.183 175.510 -0.014 0.000 1.062 18 N CA 1.035 54.082 53.050 -0.004 0.000 0.696 18 N CB -1.521 36.960 38.487 -0.010 0.000 0.946 18 N HN 1.124 nan 8.380 nan 0.000 0.548 19 S N -2.405 113.291 115.700 -0.006 0.000 2.840 19 S HA 0.856 5.326 4.470 -0.000 0.000 0.307 19 S C 1.271 175.874 174.600 0.005 0.000 1.180 19 S CA -0.246 57.943 58.200 -0.017 0.000 0.846 19 S CB 0.857 64.043 63.200 -0.023 0.000 1.233 19 S HN 0.420 nan 8.310 nan 0.000 0.548 20 A N 0.527 123.344 122.820 -0.004 0.000 1.972 20 A HA 0.070 4.390 4.320 -0.000 0.000 0.219 20 A C 2.051 179.663 177.584 0.047 0.000 1.169 20 A CA 1.905 53.959 52.037 0.028 0.000 0.635 20 A CB -1.432 17.570 19.000 0.002 0.000 0.810 20 A HN 0.850 nan 8.150 nan 0.000 0.446 21 V N 1.000 120.922 119.914 0.013 0.000 2.233 21 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 21 V C 3.003 179.104 176.094 0.011 0.000 1.050 21 V CA 2.543 64.844 62.300 0.001 0.000 1.010 21 V CB -1.218 30.593 31.823 -0.020 0.000 0.637 21 V HN 0.787 nan 8.190 nan 0.000 0.444 22 S N -0.257 115.455 115.700 0.020 0.000 2.382 22 S HA -0.310 4.160 4.470 -0.000 0.000 0.228 22 S C 1.949 176.574 174.600 0.042 0.000 1.027 22 S CA 1.784 59.997 58.200 0.022 0.000 0.991 22 S CB -0.813 62.400 63.200 0.021 0.000 0.823 22 S HN 0.727 nan 8.310 nan 0.000 0.469 23 H N 1.657 120.706 119.070 -0.035 0.000 2.422 23 H HA 0.121 4.677 4.556 -0.000 0.000 0.298 23 H C 1.433 176.730 175.328 -0.051 0.000 1.098 23 H CA 1.584 57.609 56.048 -0.039 0.000 1.315 23 H CB -0.378 29.361 29.762 -0.038 0.000 1.382 23 H HN 0.392 nan 8.280 nan 0.000 0.523 24 L N -1.087 120.105 121.223 -0.051 0.000 2.611 24 L HA 0.209 4.549 4.340 -0.000 0.000 0.229 24 L C 1.569 178.379 176.870 -0.099 0.000 1.137 24 L CA 0.411 55.185 54.840 -0.109 0.000 0.901 24 L CB 0.219 42.249 42.059 -0.047 0.000 1.098 24 L HN 0.552 nan 8.230 nan 0.000 0.456 25 G N 1.001 109.752 108.800 -0.081 0.000 2.153 25 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.252 25 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.252 25 G C 0.299 175.178 174.900 -0.035 0.000 0.994 25 G CA -0.080 44.983 45.100 -0.062 0.000 0.698 25 G HN 0.325 nan 8.290 nan 0.000 0.521 26 I N 0.704 121.258 120.570 -0.027 0.000 2.556 26 I HA 0.322 4.492 4.170 -0.000 0.000 0.284 26 I C 0.615 176.726 176.117 -0.010 0.000 1.114 26 I CA 0.204 61.495 61.300 -0.015 0.000 1.418 26 I CB 1.136 39.127 38.000 -0.014 0.000 1.394 26 I HN 0.282 nan 8.210 nan 0.000 0.552 27 E N 7.223 127.423 120.200 0.000 0.000 2.224 27 E HA 0.330 4.680 4.350 -0.000 0.000 0.265 27 E C -0.987 175.624 176.600 0.018 0.000 0.878 27 E CA -0.892 55.512 56.400 0.006 0.000 0.759 27 E CB 1.314 31.022 29.700 0.013 0.000 1.164 27 E HN 0.355 nan 8.360 nan 0.000 0.414 28 I N 4.222 124.797 120.570 0.010 0.000 2.517 28 I HA -0.013 4.157 4.170 -0.000 0.000 0.285 28 I C 1.124 177.280 176.117 0.066 0.000 1.106 28 I CA 0.472 61.786 61.300 0.024 0.000 1.402 28 I CB 0.343 38.329 38.000 -0.023 0.000 1.399 28 I HN 0.619 nan 8.210 nan 0.000 0.535 29 S N 3.525 119.291 115.700 0.110 0.000 2.631 29 S HA 0.633 5.103 4.470 -0.000 0.000 0.246 29 S C 0.448 175.153 174.600 0.174 0.000 1.068 29 S CA 0.219 58.493 58.200 0.123 0.000 0.995 29 S CB 0.917 64.180 63.200 0.104 0.000 0.944 29 S HN 0.868 nan 8.310 nan 0.000 0.529 30 A N 0.882 123.854 122.820 0.253 0.000 2.597 30 A HA 0.704 5.024 4.320 -0.000 0.000 0.292 30 A C -1.588 176.220 177.584 0.373 0.000 1.057 30 A CA -0.888 51.321 52.037 0.285 0.000 0.674 30 A CB 0.607 19.802 19.000 0.324 0.000 1.278 30 A HN 1.086 nan 8.150 nan 0.000 0.416 31 F N -0.936 118.964 119.950 -0.083 0.000 2.668 31 F HA 0.915 5.442 4.527 -0.000 0.000 0.309 31 F C 0.103 175.378 175.800 -0.874 0.000 1.117 31 F CA -0.242 57.493 58.000 -0.442 0.000 0.951 31 F CB 0.997 39.918 39.000 -0.132 0.000 1.323 31 F HN 1.141 nan 8.300 nan 0.000 0.451 32 G N 0.243 108.200 108.800 -1.405 0.000 3.211 32 G HA2 0.327 4.287 3.960 -0.000 0.000 0.262 32 G HA3 0.327 4.287 3.960 -0.000 0.000 0.262 32 G C -0.239 174.559 174.900 -0.168 0.000 1.352 32 G CA -0.332 44.190 45.100 -0.964 0.000 1.004 32 G HN 0.801 nan 8.290 nan 0.000 0.559 33 E N -0.679 119.464 120.200 -0.095 0.000 2.110 33 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 33 E C 0.562 177.060 176.600 -0.169 0.000 0.988 33 E CA 1.598 58.007 56.400 0.015 0.000 0.804 33 E CB 0.143 29.836 29.700 -0.011 0.000 0.745 33 E HN 0.416 nan 8.360 nan 0.000 0.458 34 D N -0.876 119.458 120.400 -0.110 0.000 2.535 34 D HA 0.080 4.720 4.640 -0.000 0.000 0.229 34 D C -0.757 175.685 176.300 0.237 0.000 1.238 34 D CA -0.269 53.693 54.000 -0.063 0.000 0.824 34 D CB 0.184 41.023 40.800 0.064 0.000 1.045 34 D HN 0.197 nan 8.370 nan 0.000 0.500 35 W N -0.161 121.370 121.300 0.384 0.000 3.057 35 W HA 0.456 5.115 4.660 -0.000 0.000 0.328 35 W C -2.108 174.806 176.519 0.659 0.000 1.232 35 W CA -1.063 56.576 57.345 0.491 0.000 1.187 35 W CB 0.160 29.798 29.460 0.297 0.000 1.417 35 W HN -0.214 nan 8.180 nan 0.000 0.569 36 I N 0.921 122.035 120.570 0.906 0.000 2.827 36 I HA 0.434 4.604 4.170 -0.000 0.000 0.298 36 I C -1.147 175.309 176.117 0.565 0.000 1.235 36 I CA -0.449 61.230 61.300 0.632 0.000 1.021 36 I CB 2.693 40.850 38.000 0.261 0.000 1.259 36 I HN 0.579 nan 8.210 nan 0.000 0.427 37 E N 4.455 124.948 120.200 0.489 0.000 2.299 37 E HA 0.831 5.181 4.350 -0.000 0.000 0.265 37 E C -1.373 175.337 176.600 0.183 0.000 0.911 37 E CA -1.034 55.558 56.400 0.320 0.000 0.789 37 E CB 2.363 32.266 29.700 0.338 0.000 1.246 37 E HN 0.641 nan 8.360 nan 0.000 0.427 38 A N 0.917 123.807 122.820 0.117 0.000 2.515 38 A HA 0.670 4.990 4.320 -0.000 0.000 0.298 38 A C -0.421 177.197 177.584 0.056 0.000 1.059 38 A CA -0.677 51.401 52.037 0.069 0.000 0.698 38 A CB 1.546 20.565 19.000 0.032 0.000 1.289 38 A HN 0.583 nan 8.150 nan 0.000 0.404 42 V N 2.507 122.412 119.914 -0.016 0.000 2.304 42 V HA 0.485 4.605 4.120 -0.000 0.000 0.269 42 V C 0.161 176.248 176.094 -0.010 0.000 1.036 42 V CA 0.341 62.635 62.300 -0.011 0.000 0.840 42 V CB 0.391 32.217 31.823 0.004 0.000 1.036 42 V HN 0.912 nan 8.190 nan 0.000 0.466 43 D N 1.257 121.637 120.400 -0.033 0.000 3.236 43 D HA 0.176 4.816 4.640 -0.000 0.000 0.325 43 D C 1.196 177.477 176.300 -0.032 0.000 1.352 43 D CA -0.344 53.647 54.000 -0.014 0.000 0.979 43 D CB 0.262 41.052 40.800 -0.017 0.000 1.410 43 D HN 0.303 nan 8.370 nan 0.000 0.588 44 H N -0.127 118.931 119.070 -0.020 0.000 2.457 44 H HA 0.115 4.671 4.556 0.000 0.000 0.294 44 H C 1.202 176.508 175.328 -0.036 0.000 1.064 44 H CA 0.955 56.990 56.048 -0.022 0.000 1.330 44 H CB -0.082 29.666 29.762 -0.024 0.000 1.395 44 H HN 0.252 nan 8.280 nan 0.000 0.541 45 R N 1.052 121.175 120.500 -0.629 0.000 2.189 45 R HA -0.016 4.324 4.340 -0.000 0.000 0.223 45 R C 0.802 176.978 176.300 -0.207 0.000 1.092 45 R CA 1.395 57.240 56.100 -0.424 0.000 0.989 45 R CB 0.125 30.142 30.300 -0.472 0.000 0.876 45 R HN 0.572 nan 8.270 nan 0.000 0.457 49 P HA -0.150 nan 4.420 nan 0.000 0.218 49 P C 0.438 177.618 177.300 -0.200 0.000 1.154 49 P CA 1.496 64.481 63.100 -0.191 0.000 0.872 49 P CB -0.045 31.425 31.700 -0.383 0.000 0.790 50 F N -1.653 118.298 119.950 0.002 0.000 2.664 50 F HA 0.141 4.668 4.527 -0.000 0.000 0.297 50 F C 1.872 177.670 175.800 -0.004 0.000 1.164 50 F CA 1.176 59.172 58.000 -0.006 0.000 1.472 50 F CB -1.121 37.867 39.000 -0.021 0.000 1.108 50 F HN 0.035 nan 8.300 nan 0.000 0.596 51 G N 0.257 109.132 108.800 0.126 0.000 2.141 51 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.242 51 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.242 51 G C 0.071 175.016 174.900 0.075 0.000 0.982 51 G CA 0.085 45.235 45.100 0.084 0.000 0.662 51 G HN 0.562 nan 8.290 nan 0.000 0.527 52 V N -2.181 117.783 119.914 0.083 0.000 3.019 52 V HA 0.893 5.013 4.120 -0.000 0.000 0.317 52 V C 0.844 176.962 176.094 0.040 0.000 1.094 52 V CA -1.308 61.020 62.300 0.046 0.000 1.000 52 V CB 1.848 33.685 31.823 0.024 0.000 1.060 52 V HN 1.151 nan 8.190 nan 0.000 0.443 53 L N 2.883 124.120 121.223 0.023 0.000 2.578 53 L HA 0.174 4.514 4.340 -0.000 0.000 0.279 53 L C 0.457 177.341 176.870 0.023 0.000 1.227 53 L CA 0.762 55.620 54.840 0.029 0.000 0.900 53 L CB -0.489 41.579 42.059 0.015 0.000 1.144 53 L HN 0.997 nan 8.230 nan 0.000 0.496 54 H N 4.427 123.476 119.070 -0.036 0.000 3.026 54 H HA 0.074 4.629 4.556 -0.000 0.000 0.289 54 H C 1.140 176.406 175.328 -0.103 0.000 1.022 54 H CA 0.798 56.817 56.048 -0.049 0.000 1.477 54 H CB 1.127 30.876 29.762 -0.023 0.000 1.510 54 H HN 0.911 nan 8.280 nan 0.000 0.535 55 G N 3.784 112.408 108.800 -0.292 0.000 2.442 55 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 55 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 55 G C 1.698 176.605 174.900 0.012 0.000 1.141 55 G CA 0.596 45.416 45.100 -0.467 0.000 0.763 55 G HN 0.704 nan 8.290 nan 0.000 0.554 56 G N 0.202 109.153 108.800 0.252 0.000 2.422 56 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.218 56 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.218 56 G C 1.705 176.734 174.900 0.214 0.000 1.146 56 G CA 1.109 46.402 45.100 0.322 0.000 0.769 56 G HN 0.342 nan 8.290 nan 0.000 0.547 57 V N 0.832 120.880 119.914 0.224 0.000 2.667 57 V HA -0.124 3.996 4.120 -0.000 0.000 0.252 57 V C 3.006 179.144 176.094 0.073 0.000 1.065 57 V CA 1.892 64.231 62.300 0.065 0.000 1.083 57 V CB -0.148 31.680 31.823 0.008 0.000 0.692 57 V HN 0.332 nan 8.190 nan 0.000 0.468 58 S N 0.076 115.837 115.700 0.101 0.000 2.368 58 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 58 S C 2.044 176.706 174.600 0.103 0.000 1.030 58 S CA 1.488 59.745 58.200 0.096 0.000 0.999 58 S CB -0.138 63.136 63.200 0.123 0.000 0.844 58 S HN 0.410 nan 8.310 nan 0.000 0.459 59 V N 2.036 122.032 119.914 0.136 0.000 2.407 59 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 59 V C 2.598 178.730 176.094 0.064 0.000 1.055 59 V CA 1.602 63.966 62.300 0.107 0.000 1.049 59 V CB -1.234 30.665 31.823 0.128 0.000 0.662 59 V HN 0.528 nan 8.190 nan 0.000 0.455 60 A N 0.119 122.972 122.820 0.055 0.000 1.908 60 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 60 A C 2.179 179.772 177.584 0.015 0.000 1.181 60 A CA 2.210 54.262 52.037 0.026 0.000 0.627 60 A CB -0.585 18.423 19.000 0.013 0.000 0.818 60 A HN 0.471 nan 8.150 nan 0.000 0.445 61 L N -0.228 121.008 121.223 0.023 0.000 2.017 61 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 61 L C 2.634 179.514 176.870 0.015 0.000 1.073 61 L CA 2.307 57.157 54.840 0.016 0.000 0.745 61 L CB -0.960 41.113 42.059 0.024 0.000 0.894 61 L HN 0.337 nan 8.230 nan 0.000 0.432 62 A N -0.515 122.323 122.820 0.031 0.000 1.883 62 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 62 A C 2.334 179.922 177.584 0.006 0.000 1.186 62 A CA 1.922 53.978 52.037 0.031 0.000 0.624 62 A CB -0.880 18.149 19.000 0.050 0.000 0.822 62 A HN 0.647 nan 8.150 nan 0.000 0.444 63 E N -0.857 119.346 120.200 0.004 0.000 2.110 63 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 63 E C 1.938 178.506 176.600 -0.054 0.000 0.988 63 E CA 1.690 58.078 56.400 -0.019 0.000 0.804 63 E CB -0.252 29.445 29.700 -0.006 0.000 0.745 63 E HN 0.541 nan 8.360 nan 0.000 0.458 64 T N 0.791 115.318 114.554 -0.044 0.000 2.652 64 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 64 T C 1.787 176.428 174.700 -0.098 0.000 1.039 64 T CA 1.434 63.496 62.100 -0.064 0.000 1.153 64 T CB -0.274 68.569 68.868 -0.042 0.000 0.863 64 T HN 0.186 nan 8.240 nan 0.000 0.428 65 I N 1.134 121.657 120.570 -0.078 0.000 2.353 65 I HA 0.108 4.278 4.170 -0.000 0.000 0.248 65 I C 2.413 178.413 176.117 -0.196 0.000 1.119 65 I CA 1.014 62.257 61.300 -0.096 0.000 1.417 65 I CB -0.745 37.245 38.000 -0.016 0.000 1.078 65 I HN 0.250 nan 8.210 nan 0.000 0.421 66 G N -0.796 107.881 108.800 -0.205 0.000 2.402 66 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 66 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 66 G C 1.661 176.197 174.900 -0.607 0.000 1.162 66 G CA 0.894 45.744 45.100 -0.418 0.000 0.777 66 G HN 0.452 nan 8.290 nan 0.000 0.539 67 S N 0.284 115.783 115.700 -0.335 0.000 2.371 67 S HA -0.052 4.418 4.470 -0.000 0.000 0.224 67 S C 2.133 176.564 174.600 -0.281 0.000 1.029 67 S CA 0.861 58.900 58.200 -0.269 0.000 0.978 67 S CB -0.257 62.852 63.200 -0.151 0.000 0.833 67 S HN 0.221 nan 8.310 nan 0.000 0.466 68 L N 2.300 123.358 121.223 -0.274 0.000 2.017 68 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 68 L C 2.407 179.067 176.870 -0.351 0.000 1.073 68 L CA 1.947 56.618 54.840 -0.282 0.000 0.745 68 L CB -1.236 40.663 42.059 -0.266 0.000 0.894 68 L HN 0.252 nan 8.230 nan 0.000 0.432 69 A N -0.594 121.959 122.820 -0.446 0.000 1.908 69 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 69 A C 2.360 179.748 177.584 -0.327 0.000 1.181 69 A CA 1.695 53.473 52.037 -0.431 0.000 0.627 69 A CB -1.624 16.906 19.000 -0.785 0.000 0.818 69 A HN 0.543 nan 8.150 nan 0.000 0.445 70 G N -0.074 108.372 108.800 -0.591 0.000 2.442 70 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 70 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 70 G C 1.924 176.862 174.900 0.063 0.000 1.141 70 G CA 1.806 46.847 45.100 -0.099 0.000 0.763 70 G HN 0.847 nan 8.290 nan 0.000 0.554 71 S N 0.428 116.096 115.700 -0.052 0.000 2.428 71 S HA 0.107 4.577 4.470 -0.000 0.000 0.230 71 S C 2.218 176.828 174.600 0.016 0.000 1.014 71 S CA 0.592 58.780 58.200 -0.021 0.000 0.957 71 S CB -0.267 62.886 63.200 -0.079 0.000 0.784 71 S HN 0.277 nan 8.310 nan 0.000 0.499 72 L N 1.560 122.779 121.223 -0.006 0.000 2.376 72 L HA 0.042 4.382 4.340 -0.000 0.000 0.219 72 L C 2.139 179.227 176.870 0.363 0.000 1.133 72 L CA 0.694 55.552 54.840 0.030 0.000 0.816 72 L CB -0.595 41.231 42.059 -0.388 0.000 0.933 72 L HN 0.674 nan 8.230 nan 0.000 0.449 73 C N -1.408 118.133 119.300 0.401 0.000 2.589 73 C HA 0.520 4.980 4.460 -0.000 0.000 0.307 73 C C 0.461 175.578 174.990 0.213 0.000 1.328 73 C CA -0.951 58.281 59.018 0.356 0.000 1.742 73 C CB -1.682 26.259 27.740 0.335 0.000 2.037 73 C HN 0.158 nan 8.230 nan 0.000 0.592 74 L N 1.113 122.439 121.223 0.171 0.000 2.354 74 L HA 0.482 4.822 4.340 -0.000 0.000 0.269 74 L C 0.037 176.965 176.870 0.097 0.000 1.005 74 L CA -0.476 54.433 54.840 0.115 0.000 0.819 74 L CB 1.619 43.732 42.059 0.090 0.000 1.311 74 L HN 0.214 nan 8.230 nan 0.000 0.423 75 E N 1.693 121.940 120.200 0.078 0.000 2.436 75 E HA 0.006 4.356 4.350 -0.000 0.000 0.262 75 E C -0.494 176.139 176.600 0.054 0.000 1.063 75 E CA -0.322 56.118 56.400 0.066 0.000 0.944 75 E CB 0.451 30.183 29.700 0.054 0.000 0.950 75 E HN 0.333 nan 8.360 nan 0.000 0.444 76 E N 0.377 120.606 120.200 0.049 0.000 2.481 76 E HA -0.055 4.295 4.350 -0.000 0.000 0.263 76 E C 0.960 177.580 176.600 0.033 0.000 0.992 76 E CA 1.188 57.609 56.400 0.036 0.000 0.938 76 E CB 0.684 30.404 29.700 0.033 0.000 0.933 76 E HN 0.862 nan 8.360 nan 0.000 0.453 77 G N 2.682 111.497 108.800 0.024 0.000 2.234 77 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.235 77 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.235 77 G C 0.159 175.068 174.900 0.015 0.000 0.997 77 G CA 0.355 45.469 45.100 0.023 0.000 0.623 77 G HN 0.406 nan 8.290 nan 0.000 0.514 78 K N 0.054 120.466 120.400 0.019 0.000 2.318 78 K HA 0.768 5.088 4.320 -0.000 0.000 0.249 78 K C -0.265 176.343 176.600 0.014 0.000 0.942 78 K CA -0.163 56.135 56.287 0.018 0.000 0.808 78 K CB 2.490 35.009 32.500 0.031 0.000 1.189 78 K HN 0.139 nan 8.250 nan 0.000 0.428 79 T N -0.308 114.249 114.554 0.007 0.000 2.618 79 T HA 0.624 4.974 4.350 -0.000 0.000 0.293 79 T C -1.626 173.078 174.700 0.006 0.000 1.093 79 T CA -0.611 61.489 62.100 -0.001 0.000 1.061 79 T CB 1.294 70.150 68.868 -0.021 0.000 1.498 79 T HN 0.390 nan 8.240 nan 0.000 0.494 80 V N -0.368 119.542 119.914 -0.005 0.000 3.001 80 V HA 0.978 5.098 4.120 -0.000 0.000 0.314 80 V C -1.103 174.985 176.094 -0.011 0.000 1.099 80 V CA -0.783 61.520 62.300 0.004 0.000 0.989 80 V CB 1.552 33.380 31.823 0.010 0.000 1.040 80 V HN 0.668 nan 8.190 nan 0.000 0.434 81 V N 1.296 121.209 119.914 -0.001 0.000 2.604 81 V HA 0.758 4.878 4.120 -0.000 0.000 0.305 81 V C 0.951 177.047 176.094 0.003 0.000 1.043 81 V CA 0.014 62.310 62.300 -0.007 0.000 0.888 81 V CB 1.686 33.505 31.823 -0.005 0.000 0.995 81 V HN 1.337 nan 8.190 nan 0.000 0.429 82 G N 2.147 110.944 108.800 -0.004 0.000 2.340 82 G HA2 0.335 4.295 3.960 -0.000 0.000 0.245 82 G HA3 0.335 4.295 3.960 -0.000 0.000 0.245 82 G C 0.288 175.197 174.900 0.014 0.000 1.294 82 G CA 0.049 45.152 45.100 0.005 0.000 0.896 82 G HN 0.544 nan 8.290 nan 0.000 0.522 83 L N 1.083 122.321 121.223 0.026 0.000 2.435 83 L HA 0.348 4.688 4.340 -0.000 0.000 0.195 83 L C 0.829 177.714 176.870 0.024 0.000 1.072 83 L CA 1.571 56.426 54.840 0.025 0.000 0.833 83 L CB -0.117 41.961 42.059 0.031 0.000 1.081 83 L HN 0.868 nan 8.230 nan 0.000 0.485 84 D N -2.214 118.205 120.400 0.031 0.000 2.622 84 D HA 0.490 5.130 4.640 -0.000 0.000 0.255 84 D C -0.924 175.397 176.300 0.036 0.000 1.246 84 D CA -0.412 53.605 54.000 0.029 0.000 0.795 84 D CB 2.001 42.817 40.800 0.026 0.000 1.369 84 D HN -0.024 nan 8.370 nan 0.000 0.425 85 I N 0.147 120.735 120.570 0.031 0.000 2.841 85 I HA 0.593 4.763 4.170 -0.000 0.000 0.298 85 I C -2.143 173.988 176.117 0.022 0.000 1.304 85 I CA -0.617 60.703 61.300 0.033 0.000 1.019 85 I CB 1.990 40.011 38.000 0.034 0.000 1.282 85 I HN 0.779 nan 8.210 nan 0.000 0.432 86 N N 5.386 124.095 118.700 0.016 0.000 2.357 86 N HA 0.922 5.662 4.740 -0.000 0.000 0.284 86 N C -1.625 173.870 175.510 -0.025 0.000 1.236 86 N CA -0.603 52.444 53.050 -0.006 0.000 0.774 86 N CB 2.290 40.772 38.487 -0.009 0.000 1.534 86 N HN 0.781 nan 8.380 nan 0.000 0.478 87 A N 0.501 123.274 122.820 -0.077 0.000 2.574 87 A HA 0.687 5.007 4.320 -0.000 0.000 0.297 87 A C -1.719 175.711 177.584 -0.257 0.000 1.062 87 A CA -0.850 51.106 52.037 -0.135 0.000 0.686 87 A CB 1.018 19.944 19.000 -0.124 0.000 1.285 87 A HN 0.751 nan 8.150 nan 0.000 0.403 88 N N 0.488 119.050 118.700 -0.230 0.000 2.372 88 N HA 0.554 5.294 4.740 -0.000 0.000 0.291 88 N C -1.312 174.042 175.510 -0.260 0.000 1.024 88 N CA -0.398 52.499 53.050 -0.255 0.000 0.873 88 N CB 1.062 39.485 38.487 -0.107 0.000 1.206 88 N HN 0.714 nan 8.380 nan 0.000 0.486 89 H N 1.507 120.577 119.070 0.000 0.000 2.652 89 H HA 0.232 4.788 4.556 0.000 0.000 0.298 89 H C 0.623 175.947 175.328 -0.007 0.000 1.076 89 H CA -0.417 55.630 56.048 -0.003 0.000 1.360 89 H CB 1.245 31.002 29.762 -0.009 0.000 1.421 89 H HN 0.414 nan 8.280 nan 0.000 0.464 90 L N 2.813 124.095 121.223 0.098 0.000 2.357 90 L HA 0.231 4.571 4.340 -0.000 0.000 0.211 90 L C 0.658 177.551 176.870 0.038 0.000 1.075 90 L CA 0.366 55.233 54.840 0.046 0.000 0.830 90 L CB 0.147 42.222 42.059 0.027 0.000 0.996 90 L HN 0.566 nan 8.230 nan 0.000 0.467 91 R N -0.830 119.696 120.500 0.044 0.000 2.634 91 R HA 0.468 4.808 4.340 -0.000 0.000 0.263 91 R C -3.099 173.210 176.300 0.015 0.000 1.060 91 R CA -1.593 54.520 56.100 0.022 0.000 0.898 91 R CB 0.200 30.508 30.300 0.014 0.000 1.253 91 R HN -0.316 nan 8.270 nan 0.000 0.461 92 P HA 0.126 nan 4.420 nan 0.000 0.268 92 P C -0.871 176.429 177.300 0.001 0.000 1.205 92 P CA -0.470 62.625 63.100 -0.008 0.000 0.771 92 P CB 0.818 32.511 31.700 -0.012 0.000 0.858 93 V N 4.279 124.194 119.914 0.002 0.000 2.588 93 V HA 0.419 4.539 4.120 -0.000 0.000 0.304 93 V C 1.119 177.221 176.094 0.012 0.000 1.042 93 V CA -0.513 61.792 62.300 0.009 0.000 0.877 93 V CB 1.885 33.715 31.823 0.011 0.000 0.996 93 V HN 0.619 nan 8.190 nan 0.000 0.425 94 R N 1.689 122.198 120.500 0.014 0.000 2.509 94 R HA 0.391 4.731 4.340 -0.000 0.000 0.297 94 R C 0.138 176.449 176.300 0.019 0.000 0.951 94 R CA 0.260 56.371 56.100 0.019 0.000 1.103 94 R CB 0.906 31.219 30.300 0.022 0.000 1.283 94 R HN 0.731 nan 8.270 nan 0.000 0.534 95 S N -1.567 114.142 115.700 0.015 0.000 2.615 95 S HA 0.635 5.105 4.470 -0.000 0.000 0.268 95 S C 0.084 174.691 174.600 0.011 0.000 1.146 95 S CA -0.167 58.041 58.200 0.014 0.000 0.818 95 S CB 1.510 64.719 63.200 0.014 0.000 1.111 95 S HN 0.594 nan 8.310 nan 0.000 0.465 96 G N 1.269 110.075 108.800 0.010 0.000 2.527 96 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.227 96 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.227 96 G C -1.274 173.630 174.900 0.006 0.000 1.291 96 G CA -0.173 44.932 45.100 0.008 0.000 0.904 96 G HN 0.928 nan 8.290 nan 0.000 0.577 97 K N -0.089 120.316 120.400 0.008 0.000 2.318 97 K HA 0.651 4.971 4.320 -0.000 0.000 0.249 97 K C 0.182 176.789 176.600 0.011 0.000 0.942 97 K CA -0.459 55.833 56.287 0.008 0.000 0.808 97 K CB 2.663 35.169 32.500 0.009 0.000 1.189 97 K HN 1.131 nan 8.250 nan 0.000 0.428 98 V N -1.265 118.657 119.914 0.012 0.000 2.834 98 V HA 0.618 4.738 4.120 -0.000 0.000 0.313 98 V C -0.311 175.796 176.094 0.021 0.000 1.060 98 V CA -0.448 61.862 62.300 0.017 0.000 0.989 98 V CB 1.643 33.478 31.823 0.020 0.000 1.041 98 V HN 0.717 nan 8.190 nan 0.000 0.459 99 T N 2.730 117.298 114.554 0.022 0.000 2.841 99 T HA 0.782 5.132 4.350 -0.000 0.000 0.285 99 T C -0.201 174.518 174.700 0.031 0.000 0.991 99 T CA -0.003 62.115 62.100 0.030 0.000 0.966 99 T CB 1.422 70.306 68.868 0.026 0.000 0.962 99 T HN 1.329 nan 8.240 nan 0.000 0.438 100 A N 3.252 126.099 122.820 0.046 0.000 2.288 100 A HA 0.769 5.089 4.320 -0.000 0.000 0.320 100 A C -0.045 177.587 177.584 0.080 0.000 1.217 100 A CA -0.812 51.257 52.037 0.053 0.000 0.840 100 A CB 0.796 19.826 19.000 0.051 0.000 1.179 100 A HN 0.777 nan 8.150 nan 0.000 0.504 101 R N 2.486 123.031 120.500 0.075 0.000 2.387 101 R HA 0.625 4.965 4.340 -0.000 0.000 0.314 101 R C -0.540 175.873 176.300 0.188 0.000 0.958 101 R CA -0.325 55.852 56.100 0.129 0.000 0.846 101 R CB 1.319 31.616 30.300 -0.006 0.000 1.147 101 R HN 0.816 nan 8.270 nan 0.000 0.447 102 A N 3.378 126.370 122.820 0.286 0.000 2.274 102 A HA 0.486 4.806 4.320 -0.000 0.000 0.309 102 A C -0.769 177.183 177.584 0.612 0.000 1.226 102 A CA -0.329 51.936 52.037 0.380 0.000 0.853 102 A CB 1.194 20.318 19.000 0.207 0.000 1.146 102 A HN 0.723 nan 8.150 nan 0.000 0.518 103 T N 5.096 119.988 114.554 0.563 0.000 2.881 103 T HA 0.614 4.964 4.350 -0.000 0.000 0.290 103 T C -2.952 171.805 174.700 0.095 0.000 1.000 103 T CA -1.078 61.260 62.100 0.397 0.000 0.978 103 T CB 1.890 70.885 68.868 0.212 0.000 0.997 103 T HN 0.542 nan 8.240 nan 0.000 0.443 104 P HA 0.384 nan 4.420 nan 0.000 0.279 104 P C 0.169 177.177 177.300 -0.487 0.000 1.239 104 P CA -0.393 62.071 63.100 -1.060 0.000 0.789 104 P CB 1.328 32.282 31.700 -1.244 0.000 0.933 105 I N 0.861 121.173 120.570 -0.431 0.000 2.729 105 I HA 0.135 4.305 4.170 -0.000 0.000 0.256 105 I C 1.143 177.130 176.117 -0.217 0.000 1.115 105 I CA 0.743 61.908 61.300 -0.226 0.000 1.446 105 I CB 0.131 38.053 38.000 -0.130 0.000 1.176 105 I HN 0.442 nan 8.210 nan 0.000 0.446 106 N N 0.965 119.510 118.700 -0.260 0.000 2.452 106 N HA 0.314 5.054 4.740 -0.000 0.000 0.277 106 N C -1.750 173.642 175.510 -0.198 0.000 1.078 106 N CA -0.349 52.590 53.050 -0.186 0.000 0.947 106 N CB 2.042 40.464 38.487 -0.109 0.000 1.655 106 N HN -0.027 nan 8.380 nan 0.000 0.490 107 L N 2.693 123.821 121.223 -0.160 0.000 2.318 107 L HA 0.560 4.900 4.340 -0.000 0.000 0.277 107 L C 1.069 177.912 176.870 -0.044 0.000 1.008 107 L CA -0.703 54.077 54.840 -0.100 0.000 0.846 107 L CB 1.535 43.532 42.059 -0.103 0.000 1.220 107 L HN 0.518 nan 8.230 nan 0.000 0.423 108 G N 1.463 110.254 108.800 -0.015 0.000 2.552 108 G HA2 0.343 4.303 3.960 -0.000 0.000 0.318 108 G HA3 0.343 4.303 3.960 -0.000 0.000 0.318 108 G C 0.640 175.548 174.900 0.013 0.000 1.240 108 G CA -0.508 44.590 45.100 -0.003 0.000 1.002 108 G HN 0.489 nan 8.290 nan 0.000 0.493 109 R N -0.306 120.202 120.500 0.013 0.000 2.096 109 R HA -0.040 4.300 4.340 -0.000 0.000 0.235 109 R C 1.294 177.611 176.300 0.028 0.000 1.127 109 R CA 1.191 57.303 56.100 0.020 0.000 0.968 109 R CB -0.099 30.211 30.300 0.016 0.000 0.861 109 R HN 0.513 nan 8.270 nan 0.000 0.440 110 N N -0.985 117.731 118.700 0.026 0.000 2.257 110 N HA 0.138 4.878 4.740 -0.000 0.000 0.200 110 N C -0.018 175.514 175.510 0.037 0.000 1.163 110 N CA 0.151 53.219 53.050 0.030 0.000 0.891 110 N CB 1.473 39.974 38.487 0.024 0.000 1.067 110 N HN -0.003 nan 8.380 nan 0.000 0.497 111 I N 1.585 122.177 120.570 0.038 0.000 2.619 111 I HA 0.308 4.478 4.170 -0.000 0.000 0.292 111 I C -0.566 175.583 176.117 0.054 0.000 1.100 111 I CA -0.360 60.968 61.300 0.047 0.000 1.043 111 I CB 2.243 40.262 38.000 0.032 0.000 1.239 111 I HN -0.180 nan 8.210 nan 0.000 0.420 112 Q N 4.012 123.870 119.800 0.097 0.000 2.377 112 Q HA 0.748 5.088 4.340 -0.000 0.000 0.271 112 Q C -1.255 174.818 176.000 0.122 0.000 1.077 112 Q CA -0.893 54.974 55.803 0.108 0.000 0.820 112 Q CB 3.532 32.442 28.738 0.286 0.000 1.347 112 Q HN 0.373 nan 8.270 nan 0.000 0.444 113 V N 1.431 121.338 119.914 -0.012 0.000 2.531 113 V HA 0.460 4.580 4.120 -0.000 0.000 0.301 113 V C -1.340 174.691 176.094 -0.105 0.000 1.034 113 V CA -0.792 61.521 62.300 0.021 0.000 0.865 113 V CB 0.970 32.783 31.823 -0.016 0.000 0.995 113 V HN 0.680 nan 8.190 nan 0.000 0.424 114 W N 2.275 123.590 121.300 0.025 0.000 2.736 114 W HA 0.595 5.255 4.660 0.000 0.000 0.335 114 W C 0.033 176.572 176.519 0.033 0.000 1.059 114 W CA -0.422 56.945 57.345 0.036 0.000 1.226 114 W CB 1.678 31.168 29.460 0.049 0.000 1.416 114 W HN 0.497 nan 8.180 nan 0.000 0.505 115 Q N 2.731 122.675 119.800 0.239 0.000 2.256 115 Q HA 0.564 4.904 4.340 -0.000 0.000 0.254 115 Q C -1.243 174.887 176.000 0.216 0.000 0.916 115 Q CA -0.407 55.498 55.803 0.170 0.000 0.932 115 Q CB 0.816 29.611 28.738 0.094 0.000 1.207 115 Q HN 0.480 nan 8.270 nan 0.000 0.426 116 I N 3.841 124.501 120.570 0.149 0.000 2.447 116 I HA 0.287 4.457 4.170 -0.000 0.000 0.287 116 I C -1.010 175.153 176.117 0.076 0.000 1.023 116 I CA -0.449 60.925 61.300 0.124 0.000 1.083 116 I CB 1.954 40.017 38.000 0.104 0.000 1.245 116 I HN 0.489 nan 8.210 nan 0.000 0.434 117 D N 7.335 127.771 120.400 0.059 0.000 2.278 117 D HA 0.558 5.198 4.640 -0.000 0.000 0.245 117 D C -0.364 175.953 176.300 0.028 0.000 1.052 117 D CA -0.136 53.883 54.000 0.031 0.000 0.834 117 D CB 2.494 43.297 40.800 0.007 0.000 1.194 117 D HN 0.264 nan 8.370 nan 0.000 0.481 118 I N 2.152 122.740 120.570 0.030 0.000 2.433 118 I HA 0.403 4.573 4.170 -0.000 0.000 0.292 118 I C 0.303 176.432 176.117 0.020 0.000 1.001 118 I CA -0.826 60.493 61.300 0.031 0.000 1.119 118 I CB 1.630 39.658 38.000 0.047 0.000 1.289 118 I HN 0.184 nan 8.210 nan 0.000 0.438 119 R N 2.696 123.204 120.500 0.012 0.000 2.837 119 R HA 0.722 5.062 4.340 -0.000 0.000 0.271 119 R C -0.563 175.742 176.300 0.009 0.000 0.993 119 R CA -0.724 55.380 56.100 0.006 0.000 0.931 119 R CB 1.663 31.958 30.300 -0.009 0.000 1.206 119 R HN 0.608 nan 8.270 nan 0.000 0.474 120 T N -2.386 112.172 114.554 0.007 0.000 2.824 120 T HA 0.103 4.453 4.350 -0.000 0.000 0.277 120 T C 1.067 175.770 174.700 0.005 0.000 0.975 120 T CA -0.397 61.708 62.100 0.008 0.000 0.966 120 T CB 1.089 69.962 68.868 0.008 0.000 1.054 120 T HN 0.801 nan 8.240 nan 0.000 0.533 121 E N -0.006 120.198 120.200 0.007 0.000 2.418 121 E HA -0.106 4.244 4.350 -0.000 0.000 0.197 121 E C 0.959 177.561 176.600 0.004 0.000 1.026 121 E CA 0.507 56.910 56.400 0.006 0.000 0.862 121 E CB -0.107 29.598 29.700 0.009 0.000 0.799 121 E HN 0.640 nan 8.360 nan 0.000 0.518 122 E N 1.174 121.376 120.200 0.003 0.000 2.502 122 E HA -0.029 4.321 4.350 -0.000 0.000 0.194 122 E C -0.077 176.522 176.600 -0.002 0.000 1.062 122 E CA -0.021 56.380 56.400 0.001 0.000 0.867 122 E CB -0.326 29.375 29.700 0.002 0.000 0.888 122 E HN 0.215 nan 8.360 nan 0.000 0.510 123 N N 1.352 120.050 118.700 -0.003 0.000 2.747 123 N HA -0.136 4.604 4.740 -0.000 0.000 0.249 123 N C -0.704 174.801 175.510 -0.008 0.000 1.107 123 N CA 0.765 53.809 53.050 -0.009 0.000 0.707 123 N CB -1.009 37.470 38.487 -0.014 0.000 1.054 123 N HN 0.230 nan 8.380 nan 0.000 0.555 124 K N 0.541 120.939 120.400 -0.003 0.000 2.205 124 K HA 0.258 4.578 4.320 -0.000 0.000 0.279 124 K C 0.485 177.086 176.600 0.001 0.000 1.027 124 K CA -0.841 55.445 56.287 -0.001 0.000 0.932 124 K CB 1.376 33.877 32.500 0.002 0.000 1.032 124 K HN 0.071 nan 8.250 nan 0.000 0.466 125 L N 3.995 125.218 121.223 0.000 0.000 2.369 125 L HA 0.005 4.345 4.340 -0.000 0.000 0.279 125 L C 0.963 177.842 176.870 0.015 0.000 1.108 125 L CA 0.162 55.005 54.840 0.004 0.000 0.852 125 L CB -0.013 42.046 42.059 0.000 0.000 1.169 125 L HN 0.851 nan 8.230 nan 0.000 0.452 126 C N 1.940 121.255 119.300 0.024 0.000 3.019 126 C HA 0.510 4.970 4.460 -0.000 0.000 0.295 126 C C 0.628 175.656 174.990 0.064 0.000 1.256 126 C CA -0.667 58.374 59.018 0.038 0.000 1.706 126 C CB -1.006 26.755 27.740 0.035 0.000 2.153 126 C HN 0.811 nan 8.230 nan 0.000 0.618 127 C N 1.863 121.197 119.300 0.057 0.000 3.046 127 C HA 0.685 5.145 4.460 -0.000 0.000 0.388 127 C C -0.805 174.207 174.990 0.036 0.000 1.041 127 C CA -0.086 58.974 59.018 0.070 0.000 1.241 127 C CB 0.721 28.536 27.740 0.125 0.000 1.638 127 C HN 0.828 nan 8.230 nan 0.000 0.539 128 V N 3.143 123.064 119.914 0.011 0.000 2.680 128 V HA 0.988 5.108 4.120 -0.000 0.000 0.309 128 V C -0.288 175.805 176.094 -0.001 0.000 1.052 128 V CA -0.184 62.122 62.300 0.009 0.000 0.908 128 V CB 1.600 33.424 31.823 0.002 0.000 1.001 128 V HN 1.090 nan 8.190 nan 0.000 0.431 129 S N 2.924 118.637 115.700 0.021 0.000 2.556 129 S HA 0.755 5.225 4.470 -0.000 0.000 0.271 129 S C -1.055 173.575 174.600 0.050 0.000 1.135 129 S CA -0.880 57.335 58.200 0.025 0.000 0.858 129 S CB 2.232 65.454 63.200 0.038 0.000 1.114 129 S HN 1.081 nan 8.310 nan 0.000 0.468 130 R N 2.223 122.751 120.500 0.048 0.000 2.561 130 R HA 0.709 5.049 4.340 -0.000 0.000 0.297 130 R C -1.883 174.467 176.300 0.082 0.000 0.969 130 R CA -0.730 55.414 56.100 0.072 0.000 0.879 130 R CB 1.483 31.812 30.300 0.048 0.000 1.178 130 R HN 0.600 nan 8.270 nan 0.000 0.445 131 L N 2.631 123.932 121.223 0.130 0.000 2.362 131 L HA 0.549 4.889 4.340 -0.000 0.000 0.275 131 L C -1.185 175.781 176.870 0.160 0.000 0.998 131 L CA 0.078 54.995 54.840 0.127 0.000 0.820 131 L CB 2.424 44.558 42.059 0.126 0.000 1.270 131 L HN 0.583 nan 8.230 nan 0.000 0.415 132 T N 6.102 120.723 114.554 0.112 0.000 2.771 132 T HA 0.644 4.994 4.350 -0.000 0.000 0.281 132 T C -0.394 174.369 174.700 0.104 0.000 0.982 132 T CA -0.303 61.864 62.100 0.111 0.000 0.978 132 T CB 0.830 69.740 68.868 0.069 0.000 0.930 132 T HN 0.452 nan 8.240 nan 0.000 0.447 133 L N 1.798 123.101 121.223 0.134 0.000 2.354 133 L HA 0.658 4.998 4.340 -0.000 0.000 0.269 133 L C 0.301 177.222 176.870 0.084 0.000 1.005 133 L CA -0.971 53.932 54.840 0.105 0.000 0.819 133 L CB 2.114 44.256 42.059 0.138 0.000 1.311 133 L HN 0.525 nan 8.230 nan 0.000 0.423 134 S N 0.956 116.689 115.700 0.055 0.000 2.462 134 S HA 0.531 5.001 4.470 -0.000 0.000 0.294 134 S C -0.491 174.135 174.600 0.043 0.000 1.144 134 S CA -0.553 57.673 58.200 0.044 0.000 1.088 134 S CB 1.231 64.448 63.200 0.027 0.000 1.009 134 S HN 0.287 nan 8.310 nan 0.000 0.484 135 V N 7.150 127.091 119.914 0.045 0.000 2.432 135 V HA 0.375 4.495 4.120 -0.000 0.000 0.271 135 V C 0.389 176.497 176.094 0.023 0.000 1.046 135 V CA -0.362 61.963 62.300 0.042 0.000 0.945 135 V CB 0.180 32.033 31.823 0.049 0.000 0.992 135 V HN 0.773 nan 8.190 nan 0.000 0.471 136 I N 1.977 122.554 120.570 0.012 0.000 2.797 136 I HA 0.709 4.879 4.170 -0.000 0.000 0.307 136 I C -0.453 175.660 176.117 -0.007 0.000 1.033 136 I CA -0.915 60.383 61.300 -0.004 0.000 1.071 136 I CB 2.200 40.189 38.000 -0.020 0.000 1.255 136 I HN 0.482 nan 8.210 nan 0.000 0.445 137 N N 3.674 122.362 118.700 -0.021 0.000 2.446 137 N HA 0.420 5.160 4.740 -0.000 0.000 0.265 137 N C -0.109 175.369 175.510 -0.053 0.000 0.975 137 N CA -0.655 52.383 53.050 -0.019 0.000 0.928 137 N CB 1.440 39.926 38.487 -0.002 0.000 1.160 137 N HN 0.828 nan 8.380 nan 0.000 0.495 138 L N 2.776 123.973 121.223 -0.043 0.000 2.492 138 L HA 0.170 4.510 4.340 -0.000 0.000 0.223 138 L C 0.876 177.693 176.870 -0.088 0.000 1.132 138 L CA 0.492 55.292 54.840 -0.067 0.000 0.850 138 L CB 0.036 42.069 42.059 -0.043 0.000 0.966 138 L HN 0.552 nan 8.230 nan 0.000 0.454 139 L N 0.726 121.921 121.223 -0.046 0.000 2.848 139 L HA 0.140 4.480 4.340 -0.000 0.000 0.240 139 L C 0.492 177.361 176.870 -0.001 0.000 1.232 139 L CA -0.110 54.727 54.840 -0.004 0.000 1.031 139 L CB -0.226 41.883 42.059 0.084 0.000 1.338 139 L HN 0.285 nan 8.230 nan 0.000 0.509 140 E N -0.296 119.833 120.200 -0.119 0.000 2.174 140 E HA 0.397 4.747 4.350 -0.000 0.000 0.282 140 E C -1.009 175.522 176.600 -0.115 0.000 0.992 140 E CA -0.657 55.747 56.400 0.006 0.000 0.803 140 E CB 0.962 30.677 29.700 0.025 0.000 1.090 140 E HN 0.220 nan 8.360 nan 0.000 0.396 141 H N 1.381 120.565 119.070 0.189 0.000 2.622 141 H HA 0.329 4.885 4.556 -0.000 0.000 0.363 141 H C -0.332 175.089 175.328 0.156 0.000 1.151 141 H CA -0.890 55.294 56.048 0.226 0.000 1.184 141 H CB 1.247 31.139 29.762 0.217 0.000 1.643 141 H HN 0.706 nan 8.280 nan 0.000 0.531 142 H N 0.205 119.411 119.070 0.226 0.000 3.237 142 H HA 0.237 4.793 4.556 0.000 0.000 0.224 142 H C -1.118 174.301 175.328 0.151 0.000 1.370 142 H CA -0.394 55.774 56.048 0.201 0.000 1.112 142 H CB -0.062 29.810 29.762 0.183 0.000 2.482 142 H HN 0.752 nan 8.280 nan 0.000 0.561 143 H N 0.000 119.066 119.070 -0.006 0.000 2.539 143 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 143 H CA 0.000 56.026 56.048 -0.037 0.000 1.023 143 H CB 0.000 29.763 29.762 0.001 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496