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 3lpw_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAMDTPGPPQ DLKVKEVTKT SVTLTWDPPL LDGGSKIKNY IVEKRESTRK DATA SEQUENCE AYSTVATNCH KTSWKVDQLQ EGCSYYFRVL AENEYGIGLP AETAESVKAS DATA SEQUENCE ERPLPPGKIT LMDVTRNSVS LSWEKPEHDG GSRILGYIVE MQTKGSDKWA DATA SEQUENCE TCATVKVTEA TITGLIQGEE YSFRVSAQNE KGISDPRQLS VPVIAKD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 A N 0.145 122.965 122.820 -0.001 0.000 2.561 2 A HA 0.519 4.838 4.320 -0.001 0.000 0.234 2 A C 0.264 177.839 177.584 -0.014 0.000 1.055 2 A CA 0.696 52.726 52.037 -0.012 0.000 0.756 2 A CB -0.170 18.826 19.000 -0.005 0.000 0.986 2 A HN 0.504 nan 8.150 nan 0.000 0.505 3 M N 2.722 122.288 119.600 -0.057 0.000 2.125 3 M HA 0.449 4.928 4.480 -0.001 0.000 0.321 3 M C -0.945 175.248 176.300 -0.178 0.000 0.983 3 M CA -0.319 54.909 55.300 -0.120 0.000 0.934 3 M CB 1.101 33.577 32.600 -0.207 0.000 1.542 3 M HN 0.883 nan 8.290 nan 0.000 0.424 4 D N 0.980 121.325 120.400 -0.093 0.000 2.725 4 D HA 0.362 5.001 4.640 -0.001 0.000 0.292 4 D C -0.769 175.606 176.300 0.125 0.000 1.288 4 D CA 0.063 54.039 54.000 -0.040 0.000 0.784 4 D CB 1.523 42.314 40.800 -0.014 0.000 1.308 4 D HN 0.571 nan 8.370 nan 0.000 0.429 5 T N -1.035 113.580 114.554 0.102 0.000 2.766 5 T HA 0.590 4.939 4.350 -0.001 0.000 0.295 5 T C -2.343 172.396 174.700 0.065 0.000 1.024 5 T CA -1.009 61.157 62.100 0.110 0.000 1.018 5 T CB 0.691 69.598 68.868 0.064 0.000 1.002 5 T HN 0.099 nan 8.240 nan 0.000 0.532 6 P HA 0.361 nan 4.420 nan 0.000 0.276 6 P C 0.550 177.867 177.300 0.028 0.000 1.252 6 P CA -0.299 62.821 63.100 0.033 0.000 0.802 6 P CB 0.159 31.868 31.700 0.014 0.000 1.035 7 G N 1.499 110.321 108.800 0.036 0.000 2.684 7 G HA2 0.310 4.269 3.960 -0.001 0.000 0.255 7 G HA3 0.310 4.269 3.960 -0.001 0.000 0.255 7 G C -2.358 172.564 174.900 0.038 0.000 1.219 7 G CA -1.034 44.086 45.100 0.033 0.000 0.901 7 G HN 0.362 nan 8.290 nan 0.000 0.548 8 P HA 0.233 nan 4.420 nan 0.000 0.275 8 P C -2.642 174.690 177.300 0.052 0.000 1.228 8 P CA -1.296 61.816 63.100 0.020 0.000 0.786 8 P CB 0.806 32.510 31.700 0.006 0.000 0.927 9 P HA 0.052 nan 4.420 nan 0.000 0.268 9 P C -0.096 177.257 177.300 0.088 0.000 1.208 9 P CA 0.485 63.637 63.100 0.086 0.000 0.777 9 P CB 0.272 31.892 31.700 -0.133 0.000 0.875 10 Q N 1.383 121.271 119.800 0.145 0.000 2.266 10 Q HA 0.179 4.519 4.340 -0.001 0.000 0.261 10 Q C -0.039 176.040 176.000 0.131 0.000 0.985 10 Q CA -0.426 55.445 55.803 0.114 0.000 0.873 10 Q CB 0.774 29.573 28.738 0.102 0.000 1.306 10 Q HN 0.462 nan 8.270 nan 0.000 0.447 11 D N 0.696 121.155 120.400 0.098 0.000 2.701 11 D HA -0.202 4.437 4.640 -0.001 0.000 0.235 11 D C -0.767 175.612 176.300 0.131 0.000 1.155 11 D CA 0.286 54.344 54.000 0.096 0.000 0.649 11 D CB -0.754 40.093 40.800 0.077 0.000 1.050 11 D HN 0.389 nan 8.370 nan 0.000 0.425 12 L N 0.644 121.951 121.223 0.141 0.000 2.559 12 L HA 0.228 4.568 4.340 -0.001 0.000 0.274 12 L C 0.533 177.485 176.870 0.136 0.000 1.205 12 L CA 0.882 55.823 54.840 0.168 0.000 0.907 12 L CB 0.146 42.258 42.059 0.089 0.000 1.153 12 L HN 0.253 nan 8.230 nan 0.000 0.490 13 K N 3.133 123.619 120.400 0.143 0.000 2.555 13 K HA 0.642 4.962 4.320 -0.001 0.000 0.279 13 K C -1.708 174.938 176.600 0.077 0.000 0.986 13 K CA -1.114 55.233 56.287 0.099 0.000 0.880 13 K CB 1.362 33.904 32.500 0.071 0.000 1.474 13 K HN 0.182 nan 8.250 nan 0.000 0.433 14 V N 2.471 122.415 119.914 0.050 0.000 2.406 14 V HA 0.126 4.246 4.120 -0.001 0.000 0.272 14 V C 1.057 177.149 176.094 -0.003 0.000 1.043 14 V CA -0.262 62.040 62.300 0.004 0.000 0.915 14 V CB 0.954 32.786 31.823 0.015 0.000 0.988 14 V HN 0.941 nan 8.190 nan 0.000 0.466 15 K N 3.765 124.150 120.400 -0.024 0.000 2.166 15 K HA 0.137 4.457 4.320 -0.001 0.000 0.201 15 K C 0.708 177.289 176.600 -0.031 0.000 1.052 15 K CA 0.874 57.145 56.287 -0.027 0.000 0.969 15 K CB 0.404 32.880 32.500 -0.041 0.000 0.761 15 K HN 0.647 nan 8.250 nan 0.000 0.459 16 E N 0.068 120.243 120.200 -0.043 0.000 2.392 16 E HA 0.284 4.634 4.350 -0.001 0.000 0.279 16 E C -1.831 174.745 176.600 -0.041 0.000 0.964 16 E CA -0.838 55.539 56.400 -0.039 0.000 0.777 16 E CB 2.153 31.824 29.700 -0.048 0.000 1.249 16 E HN -0.095 nan 8.360 nan 0.000 0.449 17 V N 2.344 122.244 119.914 -0.023 0.000 2.733 17 V HA 0.601 4.720 4.120 -0.001 0.000 0.306 17 V C 0.079 176.172 176.094 -0.002 0.000 1.084 17 V CA -0.310 61.985 62.300 -0.009 0.000 0.905 17 V CB 1.707 33.540 31.823 0.016 0.000 1.010 17 V HN 0.896 nan 8.190 nan 0.000 0.424 18 T N 0.182 114.736 114.554 0.001 0.000 2.742 18 T HA 0.452 4.801 4.350 -0.001 0.000 0.282 18 T C 0.686 175.406 174.700 0.032 0.000 1.025 18 T CA -0.396 61.710 62.100 0.011 0.000 1.020 18 T CB 1.900 70.766 68.868 -0.003 0.000 1.317 18 T HN 0.709 nan 8.240 nan 0.000 0.538 19 K N -0.422 120.004 120.400 0.044 0.000 2.504 19 K HA 0.015 4.335 4.320 -0.001 0.000 0.195 19 K C 1.328 177.962 176.600 0.056 0.000 1.036 19 K CA 1.354 57.682 56.287 0.068 0.000 0.984 19 K CB -0.437 32.121 32.500 0.098 0.000 0.788 19 K HN 0.723 nan 8.250 nan 0.000 0.488 20 T N -2.751 111.818 114.554 0.026 0.000 3.058 20 T HA 0.126 4.476 4.350 -0.001 0.000 0.278 20 T C 0.235 174.925 174.700 -0.016 0.000 0.974 20 T CA 0.017 62.123 62.100 0.011 0.000 0.893 20 T CB 0.350 69.219 68.868 0.002 0.000 1.138 20 T HN 0.249 nan 8.240 nan 0.000 0.529 21 S N -0.292 115.394 115.700 -0.024 0.000 2.565 21 S HA 0.748 5.218 4.470 -0.001 0.000 0.269 21 S C -1.713 172.850 174.600 -0.062 0.000 1.153 21 S CA -0.700 57.469 58.200 -0.051 0.000 0.835 21 S CB 1.980 65.147 63.200 -0.055 0.000 1.122 21 S HN 0.257 nan 8.310 nan 0.000 0.462 22 V N 1.395 121.238 119.914 -0.119 0.000 2.686 22 V HA 0.626 4.745 4.120 -0.001 0.000 0.306 22 V C -0.594 175.370 176.094 -0.218 0.000 1.065 22 V CA -0.428 61.758 62.300 -0.190 0.000 0.894 22 V CB 2.313 33.918 31.823 -0.363 0.000 1.004 22 V HN 1.070 nan 8.190 nan 0.000 0.424 23 T N 6.306 120.765 114.554 -0.158 0.000 2.767 23 T HA 0.667 5.016 4.350 -0.001 0.000 0.284 23 T C -0.323 174.321 174.700 -0.093 0.000 0.973 23 T CA -0.231 61.799 62.100 -0.117 0.000 0.996 23 T CB 0.724 69.534 68.868 -0.096 0.000 0.927 23 T HN 0.340 nan 8.240 nan 0.000 0.456 24 L N 2.359 123.575 121.223 -0.011 0.000 2.334 24 L HA 0.762 5.102 4.340 -0.001 0.000 0.275 24 L C 0.564 177.522 176.870 0.146 0.000 1.036 24 L CA -0.733 54.167 54.840 0.100 0.000 0.807 24 L CB 1.853 44.052 42.059 0.232 0.000 1.231 24 L HN 0.540 nan 8.230 nan 0.000 0.438 25 T N 0.743 115.393 114.554 0.160 0.000 2.903 25 T HA 0.704 5.053 4.350 -0.001 0.000 0.299 25 T C -1.743 173.083 174.700 0.211 0.000 1.093 25 T CA -0.393 61.708 62.100 0.002 0.000 1.002 25 T CB 1.233 70.053 68.868 -0.080 0.000 1.127 25 T HN 0.659 nan 8.240 nan 0.000 0.488 26 W N 1.873 123.123 121.300 -0.083 0.000 2.923 26 W HA 0.794 5.454 4.660 -0.000 0.000 0.373 26 W C -1.780 174.686 176.519 -0.088 0.000 1.205 26 W CA -0.835 56.458 57.345 -0.087 0.000 1.180 26 W CB 0.452 29.838 29.460 -0.124 0.000 1.477 26 W HN 0.417 nan 8.180 nan 0.000 0.581 27 D N 0.561 121.075 120.400 0.191 0.000 2.419 27 D HA 0.452 5.092 4.640 -0.001 0.000 0.234 27 D C -2.528 173.922 176.300 0.251 0.000 1.014 27 D CA -1.527 52.533 54.000 0.101 0.000 0.919 27 D CB 1.801 42.647 40.800 0.076 0.000 1.366 27 D HN -0.098 nan 8.370 nan 0.000 0.490 28 P HA 0.147 nan 4.420 nan 0.000 0.269 28 P C -2.457 174.987 177.300 0.239 0.000 1.217 28 P CA -0.719 62.576 63.100 0.324 0.000 0.783 28 P CB -0.275 31.572 31.700 0.245 0.000 0.898 29 P HA 0.045 nan 4.420 nan 0.000 0.269 29 P C 0.746 178.111 177.300 0.108 0.000 1.217 29 P CA 0.290 63.478 63.100 0.147 0.000 0.783 29 P CB 0.294 32.069 31.700 0.126 0.000 0.898 30 L N 0.354 121.625 121.223 0.080 0.000 2.240 30 L HA 0.034 4.374 4.340 -0.001 0.000 0.211 30 L C 0.746 177.648 176.870 0.054 0.000 1.106 30 L CA 0.985 55.862 54.840 0.062 0.000 0.793 30 L CB -0.383 41.706 42.059 0.050 0.000 0.927 30 L HN 0.275 nan 8.230 nan 0.000 0.446 31 L N 0.395 121.650 121.223 0.053 0.000 2.356 31 L HA 0.224 4.564 4.340 -0.001 0.000 0.277 31 L C -0.126 176.774 176.870 0.049 0.000 0.996 31 L CA -0.560 54.308 54.840 0.045 0.000 0.822 31 L CB 1.765 43.846 42.059 0.037 0.000 1.256 31 L HN -0.004 nan 8.230 nan 0.000 0.413 32 D N 0.532 120.961 120.400 0.047 0.000 2.349 32 D HA 0.100 4.740 4.640 -0.001 0.000 0.214 32 D C 1.242 177.577 176.300 0.059 0.000 1.063 32 D CA 0.415 54.442 54.000 0.045 0.000 0.847 32 D CB 0.705 41.525 40.800 0.033 0.000 0.933 32 D HN 0.724 nan 8.370 nan 0.000 0.513 33 G N -0.207 108.631 108.800 0.063 0.000 2.143 33 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.248 33 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.248 33 G C 1.172 176.144 174.900 0.120 0.000 0.991 33 G CA 0.400 45.550 45.100 0.084 0.000 0.689 33 G HN 1.384 nan 8.290 nan 0.000 0.522 34 G N -2.187 106.670 108.800 0.095 0.000 2.157 34 G HA2 0.146 4.106 3.960 -0.001 0.000 0.248 34 G HA3 0.146 4.106 3.960 -0.001 0.000 0.248 34 G C 0.239 175.211 174.900 0.119 0.000 0.979 34 G CA 1.344 46.505 45.100 0.101 0.000 0.650 34 G HN 2.148 nan 8.290 nan 0.000 0.529 35 S N -0.653 115.102 115.700 0.093 0.000 2.546 35 S HA 0.567 5.037 4.470 -0.001 0.000 0.272 35 S C -0.027 174.552 174.600 -0.036 0.000 1.140 35 S CA -0.590 57.611 58.200 0.003 0.000 0.920 35 S CB 1.068 64.194 63.200 -0.124 0.000 1.083 35 S HN 0.427 nan 8.310 nan 0.000 0.476 36 K N 2.911 123.279 120.400 -0.053 0.000 2.511 36 K HA 0.114 4.434 4.320 -0.001 0.000 0.280 36 K C -0.181 176.376 176.600 -0.072 0.000 1.008 36 K CA 0.413 56.671 56.287 -0.049 0.000 1.050 36 K CB 0.096 32.566 32.500 -0.049 0.000 0.889 36 K HN 0.561 nan 8.250 nan 0.000 0.484 37 I N 4.911 125.442 120.570 -0.066 0.000 2.587 37 I HA -0.104 4.066 4.170 -0.001 0.000 0.284 37 I C 1.404 177.451 176.117 -0.118 0.000 1.134 37 I CA 0.521 61.749 61.300 -0.119 0.000 1.410 37 I CB 0.526 38.433 38.000 -0.156 0.000 1.392 37 I HN 0.557 nan 8.210 nan 0.000 0.545 38 K N 5.284 125.613 120.400 -0.118 0.000 2.211 38 K HA 0.085 4.405 4.320 -0.001 0.000 0.201 38 K C 0.198 176.805 176.600 0.011 0.000 1.052 38 K CA 0.563 56.815 56.287 -0.059 0.000 0.973 38 K CB 0.072 32.541 32.500 -0.052 0.000 0.766 38 K HN 0.799 nan 8.250 nan 0.000 0.466 39 N N -1.200 117.435 118.700 -0.107 0.000 3.501 39 N HA 0.040 4.779 4.740 -0.001 0.000 0.235 39 N C -1.674 173.633 175.510 -0.338 0.000 1.442 39 N CA -0.662 52.343 53.050 -0.075 0.000 0.872 39 N CB 0.627 39.118 38.487 0.006 0.000 1.414 39 N HN -0.211 nan 8.380 nan 0.000 0.485 40 Y N -0.037 120.288 120.300 0.042 0.000 2.487 40 Y HA 0.665 5.215 4.550 -0.001 0.000 0.337 40 Y C 0.211 176.028 175.900 -0.139 0.000 1.076 40 Y CA -0.706 57.385 58.100 -0.014 0.000 1.115 40 Y CB 1.722 40.260 38.460 0.130 0.000 1.235 40 Y HN 0.380 nan 8.280 nan 0.000 0.468 41 I N 2.461 123.008 120.570 -0.038 0.000 2.404 41 I HA 0.476 4.645 4.170 -0.001 0.000 0.293 41 I C -1.111 174.871 176.117 -0.226 0.000 0.992 41 I CA -0.924 60.285 61.300 -0.153 0.000 1.149 41 I CB 1.547 39.468 38.000 -0.133 0.000 1.315 41 I HN 0.209 nan 8.210 nan 0.000 0.446 42 V N 5.923 125.658 119.914 -0.298 0.000 2.495 42 V HA 0.483 4.603 4.120 -0.001 0.000 0.298 42 V C -0.297 175.707 176.094 -0.151 0.000 1.031 42 V CA -0.602 61.525 62.300 -0.289 0.000 0.871 42 V CB 1.785 33.349 31.823 -0.432 0.000 0.988 42 V HN 0.715 nan 8.190 nan 0.000 0.432 43 E N 3.343 123.527 120.200 -0.028 0.000 2.369 43 E HA 0.629 4.979 4.350 -0.001 0.000 0.270 43 E C -1.317 175.518 176.600 0.390 0.000 0.909 43 E CA -1.115 55.364 56.400 0.132 0.000 0.775 43 E CB 3.296 33.020 29.700 0.039 0.000 1.270 43 E HN 0.756 nan 8.360 nan 0.000 0.445 44 K N 0.777 121.427 120.400 0.417 0.000 2.385 44 K HA 0.653 4.972 4.320 -0.001 0.000 0.248 44 K C -0.811 175.775 176.600 -0.022 0.000 0.955 44 K CA -1.013 55.419 56.287 0.242 0.000 0.816 44 K CB 2.653 35.282 32.500 0.216 0.000 1.250 44 K HN 0.379 nan 8.250 nan 0.000 0.434 45 R N 2.000 122.282 120.500 -0.364 0.000 2.507 45 R HA 0.083 4.422 4.340 -0.001 0.000 0.298 45 R C -0.918 175.205 176.300 -0.295 0.000 1.087 45 R CA -0.447 55.327 56.100 -0.544 0.000 0.917 45 R CB 1.457 31.002 30.300 -1.257 0.000 1.173 45 R HN 0.832 nan 8.270 nan 0.000 0.472 46 E N 2.012 122.069 120.200 -0.238 0.000 2.452 46 E HA -0.056 4.294 4.350 -0.001 0.000 0.261 46 E C 0.485 176.877 176.600 -0.346 0.000 0.987 46 E CA 0.644 56.717 56.400 -0.545 0.000 0.926 46 E CB 1.065 30.494 29.700 -0.451 0.000 0.934 46 E HN 0.778 nan 8.360 nan 0.000 0.452 47 S N 1.940 117.440 115.700 -0.333 0.000 2.442 47 S HA -0.171 4.298 4.470 -0.001 0.000 0.236 47 S C 1.615 176.155 174.600 -0.100 0.000 1.007 47 S CA 1.595 59.728 58.200 -0.111 0.000 0.965 47 S CB -0.389 62.773 63.200 -0.064 0.000 0.773 47 S HN 0.623 nan 8.310 nan 0.000 0.504 48 T N -1.073 113.399 114.554 -0.137 0.000 3.100 48 T HA 0.261 4.610 4.350 -0.001 0.000 0.253 48 T C 0.757 175.399 174.700 -0.097 0.000 1.118 48 T CA -0.452 61.589 62.100 -0.099 0.000 1.058 48 T CB -0.123 68.691 68.868 -0.091 0.000 0.953 48 T HN 0.109 nan 8.240 nan 0.000 0.515 49 R N 1.479 121.905 120.500 -0.123 0.000 2.459 49 R HA 0.440 4.779 4.340 -0.001 0.000 0.281 49 R C 0.993 177.224 176.300 -0.114 0.000 1.050 49 R CA -0.429 55.605 56.100 -0.110 0.000 1.055 49 R CB 0.939 31.167 30.300 -0.120 0.000 1.045 49 R HN 0.262 nan 8.270 nan 0.000 0.495 50 K N 0.611 120.963 120.400 -0.079 0.000 2.243 50 K HA 0.118 4.437 4.320 -0.001 0.000 0.201 50 K C 0.452 177.021 176.600 -0.052 0.000 1.051 50 K CA 0.738 56.986 56.287 -0.065 0.000 0.970 50 K CB 0.478 32.954 32.500 -0.040 0.000 0.755 50 K HN 0.580 nan 8.250 nan 0.000 0.465 51 A N 0.312 123.104 122.820 -0.047 0.000 2.340 51 A HA 0.477 4.797 4.320 -0.001 0.000 0.331 51 A C -1.151 176.420 177.584 -0.022 0.000 1.140 51 A CA -0.619 51.420 52.037 0.004 0.000 0.801 51 A CB 0.404 19.417 19.000 0.021 0.000 1.234 51 A HN 0.064 nan 8.150 nan 0.000 0.469 52 Y N 0.705 120.994 120.300 -0.019 0.000 2.314 52 Y HA 0.362 4.912 4.550 -0.001 0.000 0.334 52 Y C 1.045 176.948 175.900 0.004 0.000 1.266 52 Y CA 1.131 59.226 58.100 -0.008 0.000 1.391 52 Y CB 1.167 39.618 38.460 -0.015 0.000 1.306 52 Y HN 0.585 nan 8.280 nan 0.000 0.558 53 S N 0.624 116.434 115.700 0.184 0.000 2.482 53 S HA 0.347 4.816 4.470 -0.001 0.000 0.303 53 S C -0.738 173.943 174.600 0.135 0.000 1.091 53 S CA -0.949 57.326 58.200 0.125 0.000 1.057 53 S CB 1.261 64.517 63.200 0.094 0.000 1.031 53 S HN 0.545 nan 8.310 nan 0.000 0.485 54 T N 2.416 117.016 114.554 0.076 0.000 2.851 54 T HA 0.225 4.575 4.350 -0.001 0.000 0.298 54 T C 1.125 175.841 174.700 0.025 0.000 0.977 54 T CA -0.359 61.759 62.100 0.030 0.000 1.126 54 T CB 1.011 69.874 68.868 -0.009 0.000 0.916 54 T HN 0.368 nan 8.240 nan 0.000 0.529 55 V N 1.581 121.490 119.914 -0.008 0.000 3.085 55 V HA 0.463 4.582 4.120 -0.001 0.000 0.245 55 V C 0.827 176.850 176.094 -0.119 0.000 1.114 55 V CA 0.626 62.930 62.300 0.006 0.000 1.108 55 V CB 0.134 31.999 31.823 0.070 0.000 0.798 55 V HN 1.010 nan 8.190 nan 0.000 0.471 56 A N -0.320 122.303 122.820 -0.328 0.000 2.517 56 A HA 0.577 4.896 4.320 -0.001 0.000 0.297 56 A C 0.320 177.690 177.584 -0.357 0.000 1.050 56 A CA 0.479 52.214 52.037 -0.502 0.000 0.694 56 A CB 1.376 19.533 19.000 -1.404 0.000 1.277 56 A HN 0.220 nan 8.150 nan 0.000 0.400 57 T N -1.902 112.509 114.554 -0.238 0.000 2.985 57 T HA 0.214 4.564 4.350 -0.001 0.000 0.254 57 T C 0.224 174.825 174.700 -0.165 0.000 1.021 57 T CA 0.656 62.657 62.100 -0.165 0.000 0.957 57 T CB -0.296 68.516 68.868 -0.094 0.000 1.047 57 T HN 0.495 nan 8.240 nan 0.000 0.511 58 N N 0.761 119.330 118.700 -0.218 0.000 2.642 58 N HA 0.350 5.089 4.740 -0.001 0.000 0.308 58 N C -1.036 174.159 175.510 -0.526 0.000 1.914 58 N CA -0.462 52.406 53.050 -0.303 0.000 0.893 58 N CB 0.761 39.149 38.487 -0.165 0.000 1.322 58 N HN 0.371 nan 8.380 nan 0.000 0.490 59 C N 0.518 119.620 119.300 -0.330 0.000 2.482 59 C HA 0.244 4.703 4.460 -0.001 0.000 0.378 59 C C 1.039 176.049 174.990 0.034 0.000 1.284 59 C CA -0.063 58.905 59.018 -0.083 0.000 1.826 59 C CB -0.850 26.896 27.740 0.010 0.000 2.473 59 C HN 0.708 nan 8.230 nan 0.000 0.562 60 H N 2.979 122.233 119.070 0.307 0.000 2.672 60 H HA 0.215 4.771 4.556 -0.001 0.000 0.277 60 H C 0.405 175.875 175.328 0.237 0.000 1.074 60 H CA -0.196 55.997 56.048 0.242 0.000 1.173 60 H CB 0.240 30.090 29.762 0.146 0.000 1.558 60 H HN 0.709 nan 8.280 nan 0.000 0.539 61 K N 0.026 120.617 120.400 0.318 0.000 2.395 61 K HA 0.316 4.635 4.320 -0.001 0.000 0.245 61 K C -0.010 176.504 176.600 -0.143 0.000 1.017 61 K CA -0.812 55.538 56.287 0.104 0.000 0.852 61 K CB 1.425 33.944 32.500 0.032 0.000 1.311 61 K HN -0.058 nan 8.250 nan 0.000 0.452 62 T N -1.682 112.568 114.554 -0.506 0.000 3.327 62 T HA 0.175 4.525 4.350 -0.001 0.000 0.241 62 T C -0.111 173.511 174.700 -1.796 0.000 0.907 62 T CA -0.387 60.835 62.100 -1.463 0.000 0.931 62 T CB -0.677 67.527 68.868 -1.107 0.000 1.112 62 T HN 0.522 nan 8.240 nan 0.000 0.589 63 S N 0.134 115.110 115.700 -1.206 0.000 2.565 63 S HA 0.652 5.121 4.470 -0.001 0.000 0.269 63 S C -2.504 172.098 174.600 0.003 0.000 1.153 63 S CA -0.830 56.968 58.200 -0.671 0.000 0.835 63 S CB 1.707 64.689 63.200 -0.364 0.000 1.122 63 S HN 0.575 nan 8.310 nan 0.000 0.462 64 W N 3.390 124.679 121.300 -0.019 0.000 3.707 64 W HA 0.335 4.994 4.660 -0.000 0.000 0.294 64 W C -1.994 174.526 176.519 0.002 0.000 1.248 64 W CA -0.498 56.886 57.345 0.066 0.000 1.217 64 W CB 1.561 31.152 29.460 0.220 0.000 1.306 64 W HN 0.860 nan 8.180 nan 0.000 0.532 65 K N 4.485 124.630 120.400 -0.425 0.000 2.253 65 K HA 0.447 4.766 4.320 -0.001 0.000 0.277 65 K C -1.022 175.506 176.600 -0.120 0.000 1.053 65 K CA -0.250 55.889 56.287 -0.247 0.000 0.892 65 K CB 1.075 33.405 32.500 -0.284 0.000 1.102 65 K HN 0.215 nan 8.250 nan 0.000 0.469 66 V N 5.647 125.587 119.914 0.043 0.000 2.368 66 V HA 0.103 4.223 4.120 -0.001 0.000 0.266 66 V C -0.020 176.089 176.094 0.025 0.000 1.045 66 V CA -0.548 61.835 62.300 0.139 0.000 0.899 66 V CB 0.630 32.532 31.823 0.132 0.000 1.006 66 V HN 0.924 nan 8.190 nan 0.000 0.470 67 D N 2.578 123.003 120.400 0.041 0.000 2.666 67 D HA 0.324 4.964 4.640 -0.001 0.000 0.252 67 D C 0.186 176.494 176.300 0.014 0.000 1.143 67 D CA -0.965 53.035 54.000 0.000 0.000 1.096 67 D CB 0.377 41.166 40.800 -0.018 0.000 1.260 67 D HN 0.337 nan 8.370 nan 0.000 0.633 68 Q N -1.159 118.646 119.800 0.008 0.000 2.481 68 Q HA -0.169 4.171 4.340 -0.001 0.000 0.272 68 Q C -0.481 175.532 176.000 0.021 0.000 1.157 68 Q CA 0.227 56.043 55.803 0.022 0.000 0.935 68 Q CB -1.654 27.107 28.738 0.038 0.000 1.338 68 Q HN 0.429 nan 8.270 nan 0.000 0.494 69 L N 0.448 121.660 121.223 -0.019 0.000 2.453 69 L HA 0.149 4.488 4.340 -0.001 0.000 0.261 69 L C 0.914 177.840 176.870 0.095 0.000 1.179 69 L CA 0.063 54.877 54.840 -0.045 0.000 0.813 69 L CB 0.370 42.285 42.059 -0.240 0.000 1.110 69 L HN 0.135 nan 8.230 nan 0.000 0.466 70 Q N 1.391 121.334 119.800 0.238 0.000 2.296 70 Q HA 0.145 4.485 4.340 -0.001 0.000 0.257 70 Q C -0.418 175.694 176.000 0.186 0.000 0.942 70 Q CA -0.313 55.603 55.803 0.188 0.000 0.939 70 Q CB 1.436 30.277 28.738 0.171 0.000 1.198 70 Q HN 0.399 nan 8.270 nan 0.000 0.429 71 E N 1.279 121.555 120.200 0.127 0.000 2.558 71 E HA -0.041 4.309 4.350 -0.001 0.000 0.255 71 E C 0.631 177.296 176.600 0.108 0.000 0.968 71 E CA 1.071 57.544 56.400 0.122 0.000 0.939 71 E CB 0.068 29.839 29.700 0.118 0.000 0.921 71 E HN 0.867 nan 8.360 nan 0.000 0.477 72 G N 3.152 112.012 108.800 0.100 0.000 2.225 72 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.254 72 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.254 72 G C 0.277 175.199 174.900 0.037 0.000 0.988 72 G CA 0.084 45.220 45.100 0.059 0.000 0.625 72 G HN 0.665 nan 8.290 nan 0.000 0.527 73 C N 1.374 120.708 119.300 0.057 0.000 2.443 73 C HA 0.768 5.228 4.460 -0.001 0.000 0.369 73 C C 1.052 175.997 174.990 -0.075 0.000 1.241 73 C CA 0.026 59.007 59.018 -0.063 0.000 2.413 73 C CB 1.351 29.003 27.740 -0.147 0.000 2.451 73 C HN 0.535 nan 8.230 nan 0.000 0.595 74 S N 0.052 115.592 115.700 -0.267 0.000 2.578 74 S HA 0.749 5.219 4.470 -0.001 0.000 0.301 74 S C -1.435 172.860 174.600 -0.509 0.000 1.091 74 S CA -0.290 57.784 58.200 -0.209 0.000 1.032 74 S CB 0.862 63.959 63.200 -0.171 0.000 1.064 74 S HN 0.642 nan 8.310 nan 0.000 0.508 75 Y N 0.083 120.229 120.300 -0.256 0.000 2.524 75 Y HA 0.490 5.040 4.550 -0.001 0.000 0.347 75 Y C -0.929 174.573 175.900 -0.664 0.000 1.005 75 Y CA -0.916 56.912 58.100 -0.453 0.000 1.025 75 Y CB 1.101 39.200 38.460 -0.601 0.000 1.275 75 Y HN 0.581 nan 8.280 nan 0.000 0.460 76 Y N 1.453 121.514 120.300 -0.398 0.000 2.419 76 Y HA 0.637 5.186 4.550 -0.000 0.000 0.328 76 Y C -0.829 174.764 175.900 -0.511 0.000 1.162 76 Y CA -0.811 57.121 58.100 -0.281 0.000 1.174 76 Y CB 1.140 39.537 38.460 -0.106 0.000 1.228 76 Y HN 0.373 nan 8.280 nan 0.000 0.473 77 F N 0.996 121.176 119.950 0.383 0.000 2.577 77 F HA 0.639 5.165 4.527 -0.000 0.000 0.318 77 F C -0.319 175.619 175.800 0.231 0.000 1.065 77 F CA -1.166 57.025 58.000 0.319 0.000 0.929 77 F CB 2.037 41.140 39.000 0.172 0.000 1.237 77 F HN 0.248 nan 8.300 nan 0.000 0.468 78 R N 1.668 122.313 120.500 0.242 0.000 2.621 78 R HA 0.855 5.195 4.340 -0.001 0.000 0.284 78 R C -2.502 173.682 176.300 -0.194 0.000 0.998 78 R CA -0.567 55.478 56.100 -0.093 0.000 0.895 78 R CB 2.151 32.145 30.300 -0.510 0.000 1.195 78 R HN 0.582 nan 8.270 nan 0.000 0.450 79 V N 5.294 125.029 119.914 -0.297 0.000 2.588 79 V HA 0.517 4.637 4.120 -0.001 0.000 0.304 79 V C -0.936 174.963 176.094 -0.325 0.000 1.042 79 V CA -0.812 61.206 62.300 -0.469 0.000 0.877 79 V CB 1.760 32.968 31.823 -1.026 0.000 0.996 79 V HN 0.621 nan 8.190 nan 0.000 0.425 80 L N 3.401 124.493 121.223 -0.218 0.000 2.370 80 L HA 0.935 5.275 4.340 -0.001 0.000 0.266 80 L C 0.204 177.075 176.870 0.001 0.000 1.002 80 L CA -0.530 54.246 54.840 -0.107 0.000 0.818 80 L CB 1.899 43.889 42.059 -0.117 0.000 1.325 80 L HN 0.723 nan 8.230 nan 0.000 0.418 81 A N 1.128 123.958 122.820 0.018 0.000 2.303 81 A HA 0.726 5.046 4.320 -0.001 0.000 0.317 81 A C -0.597 176.919 177.584 -0.115 0.000 1.149 81 A CA -0.350 51.633 52.037 -0.090 0.000 0.822 81 A CB 0.998 19.965 19.000 -0.056 0.000 1.131 81 A HN 0.769 nan 8.150 nan 0.000 0.493 82 E N 1.114 121.211 120.200 -0.171 0.000 2.248 82 E HA 0.434 4.784 4.350 -0.001 0.000 0.267 82 E C -0.878 175.652 176.600 -0.116 0.000 0.877 82 E CA -0.733 55.601 56.400 -0.111 0.000 0.759 82 E CB 1.138 30.780 29.700 -0.096 0.000 1.182 82 E HN 0.845 nan 8.360 nan 0.000 0.418 83 N N 1.588 120.235 118.700 -0.089 0.000 3.100 83 N HA 0.061 4.801 4.740 -0.001 0.000 0.344 83 N C 0.592 175.998 175.510 -0.173 0.000 1.413 83 N CA -0.284 52.691 53.050 -0.124 0.000 0.752 83 N CB 0.052 38.475 38.487 -0.108 0.000 1.519 83 N HN 0.617 nan 8.380 nan 0.000 0.620 84 E N -1.331 118.674 120.200 -0.325 0.000 2.338 84 E HA -0.185 4.165 4.350 -0.001 0.000 0.197 84 E C 0.224 176.618 176.600 -0.343 0.000 1.007 84 E CA 1.122 57.296 56.400 -0.377 0.000 0.849 84 E CB -0.525 28.875 29.700 -0.499 0.000 0.774 84 E HN 0.592 nan 8.360 nan 0.000 0.506 85 Y N 0.847 121.135 120.300 -0.021 0.000 2.511 85 Y HA 0.351 4.901 4.550 -0.001 0.000 0.279 85 Y C 1.343 177.229 175.900 -0.023 0.000 1.157 85 Y CA 0.286 58.374 58.100 -0.020 0.000 1.300 85 Y CB 0.707 39.156 38.460 -0.018 0.000 1.052 85 Y HN 0.278 nan 8.280 nan 0.000 0.529 86 G N -0.019 108.816 108.800 0.059 0.000 2.306 86 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.262 86 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.262 86 G C -1.018 173.884 174.900 0.003 0.000 1.263 86 G CA -0.885 44.230 45.100 0.024 0.000 1.088 86 G HN -0.016 nan 8.290 nan 0.000 0.489 87 I N 2.167 122.731 120.570 -0.010 0.000 2.474 87 I HA 0.493 4.663 4.170 -0.001 0.000 0.287 87 I C 1.546 177.651 176.117 -0.021 0.000 1.048 87 I CA 0.242 61.524 61.300 -0.030 0.000 1.383 87 I CB 0.984 38.957 38.000 -0.044 0.000 1.412 87 I HN 0.818 nan 8.210 nan 0.000 0.531 88 G N 5.809 114.593 108.800 -0.027 0.000 2.525 88 G HA2 0.514 4.473 3.960 -0.001 0.000 0.287 88 G HA3 0.514 4.473 3.960 -0.001 0.000 0.287 88 G C -0.226 174.657 174.900 -0.029 0.000 1.350 88 G CA -0.855 44.236 45.100 -0.016 0.000 1.039 88 G HN 0.444 nan 8.290 nan 0.000 0.513 89 L N 1.945 123.156 121.223 -0.020 0.000 2.456 89 L HA 0.227 4.566 4.340 -0.001 0.000 0.272 89 L C -1.593 175.247 176.870 -0.050 0.000 1.189 89 L CA -1.296 53.526 54.840 -0.031 0.000 0.846 89 L CB 1.039 43.088 42.059 -0.016 0.000 1.111 89 L HN 0.318 nan 8.230 nan 0.000 0.475 90 P HA 0.203 nan 4.420 nan 0.000 0.278 90 P C -1.302 175.948 177.300 -0.082 0.000 1.238 90 P CA -0.504 62.533 63.100 -0.106 0.000 0.794 90 P CB 1.372 32.990 31.700 -0.136 0.000 0.955 91 A N 2.942 125.699 122.820 -0.104 0.000 2.288 91 A HA 0.498 4.818 4.320 -0.001 0.000 0.320 91 A C -0.182 177.367 177.584 -0.059 0.000 1.217 91 A CA -0.503 51.493 52.037 -0.069 0.000 0.840 91 A CB 0.537 19.489 19.000 -0.080 0.000 1.179 91 A HN 0.533 nan 8.150 nan 0.000 0.504 92 E N 1.026 121.229 120.200 0.006 0.000 2.256 92 E HA 0.470 4.820 4.350 -0.001 0.000 0.267 92 E C -0.376 176.317 176.600 0.155 0.000 0.892 92 E CA -0.861 55.588 56.400 0.082 0.000 0.775 92 E CB 1.868 31.614 29.700 0.077 0.000 1.207 92 E HN 0.736 nan 8.360 nan 0.000 0.420 93 T N -0.904 113.803 114.554 0.255 0.000 2.930 93 T HA 0.199 4.548 4.350 -0.001 0.000 0.306 93 T C 1.069 175.935 174.700 0.277 0.000 1.045 93 T CA -0.129 62.125 62.100 0.257 0.000 1.134 93 T CB 1.363 70.416 68.868 0.308 0.000 0.961 93 T HN 0.558 nan 8.240 nan 0.000 0.545 94 A N 2.142 125.079 122.820 0.194 0.000 1.930 94 A HA 0.091 4.411 4.320 -0.001 0.000 0.217 94 A C 1.046 178.769 177.584 0.232 0.000 1.175 94 A CA 0.772 52.916 52.037 0.179 0.000 0.627 94 A CB -0.256 18.813 19.000 0.115 0.000 0.815 94 A HN 0.895 nan 8.150 nan 0.000 0.443 95 E N -0.137 120.158 120.200 0.160 0.000 2.312 95 E HA 0.411 4.761 4.350 -0.001 0.000 0.267 95 E C -0.683 175.786 176.600 -0.219 0.000 0.894 95 E CA -0.448 55.988 56.400 0.060 0.000 0.773 95 E CB 1.928 31.646 29.700 0.031 0.000 1.241 95 E HN 0.378 nan 8.360 nan 0.000 0.432 96 S N 0.305 115.670 115.700 -0.558 0.000 2.579 96 S HA 0.255 4.724 4.470 -0.001 0.000 0.275 96 S C -0.001 174.447 174.600 -0.254 0.000 1.345 96 S CA -0.667 57.068 58.200 -0.775 0.000 1.031 96 S CB 0.756 63.505 63.200 -0.753 0.000 0.892 96 S HN 0.219 nan 8.310 nan 0.000 0.529 97 V N 2.807 122.651 119.914 -0.116 0.000 2.487 97 V HA 0.449 4.569 4.120 -0.001 0.000 0.298 97 V C 0.151 176.308 176.094 0.106 0.000 1.028 97 V CA -0.873 61.461 62.300 0.057 0.000 0.860 97 V CB 1.676 33.621 31.823 0.203 0.000 0.991 97 V HN 0.992 nan 8.190 nan 0.000 0.427 98 K N 3.646 124.090 120.400 0.074 0.000 2.234 98 K HA 0.600 4.919 4.320 -0.001 0.000 0.282 98 K C 0.228 176.910 176.600 0.137 0.000 1.039 98 K CA -0.426 55.916 56.287 0.092 0.000 0.928 98 K CB 1.192 33.714 32.500 0.038 0.000 1.039 98 K HN 0.830 nan 8.250 nan 0.000 0.470 99 A N 3.823 126.764 122.820 0.201 0.000 2.797 99 A HA 0.223 4.543 4.320 -0.001 0.000 0.296 99 A C -0.492 177.160 177.584 0.112 0.000 1.580 99 A CA 0.042 52.178 52.037 0.165 0.000 1.277 99 A CB -0.719 18.412 19.000 0.218 0.000 1.101 99 A HN 0.763 nan 8.150 nan 0.000 0.562 100 S N 1.212 116.960 115.700 0.080 0.000 2.615 100 S HA 0.787 5.256 4.470 -0.001 0.000 0.269 100 S C -0.948 173.679 174.600 0.046 0.000 1.161 100 S CA -0.398 57.840 58.200 0.064 0.000 0.817 100 S CB 1.409 64.635 63.200 0.044 0.000 1.131 100 S HN 0.949 nan 8.310 nan 0.000 0.467 101 E N -0.012 120.212 120.200 0.041 0.000 2.460 101 E HA 0.488 4.837 4.350 -0.001 0.000 0.277 101 E C -0.803 175.805 176.600 0.014 0.000 1.010 101 E CA -1.457 54.959 56.400 0.027 0.000 0.838 101 E CB 1.002 30.722 29.700 0.033 0.000 1.448 101 E HN 0.902 nan 8.360 nan 0.000 0.462 102 R N -0.105 120.397 120.500 0.004 0.000 2.756 102 R HA 0.245 4.585 4.340 -0.001 0.000 0.264 102 R C -2.220 174.081 176.300 0.002 0.000 1.026 102 R CA -0.957 55.138 56.100 -0.008 0.000 1.121 102 R CB -0.609 29.682 30.300 -0.014 0.000 0.999 102 R HN 0.253 nan 8.270 nan 0.000 0.449 103 P HA 0.124 nan 4.420 nan 0.000 0.276 103 P C -0.147 177.166 177.300 0.022 0.000 1.261 103 P CA -0.570 62.528 63.100 -0.004 0.000 0.800 103 P CB 0.532 32.212 31.700 -0.034 0.000 1.066 104 L N 0.968 122.223 121.223 0.052 0.000 2.476 104 L HA 0.246 4.585 4.340 -0.001 0.000 0.264 104 L C -1.880 175.012 176.870 0.036 0.000 1.224 104 L CA -1.747 53.123 54.840 0.051 0.000 0.821 104 L CB -0.548 41.559 42.059 0.081 0.000 1.101 104 L HN 0.242 nan 8.230 nan 0.000 0.488 105 P HA 0.158 nan 4.420 nan 0.000 0.272 105 P C -2.501 174.828 177.300 0.048 0.000 1.240 105 P CA -1.103 62.002 63.100 0.008 0.000 0.791 105 P CB -0.218 31.468 31.700 -0.023 0.000 0.978 106 P HA 0.052 nan 4.420 nan 0.000 0.271 106 P C 0.554 177.894 177.300 0.067 0.000 1.238 106 P CA 0.231 63.383 63.100 0.086 0.000 0.794 106 P CB 0.118 31.720 31.700 -0.162 0.000 0.959 107 G N 0.141 109.014 108.800 0.123 0.000 2.611 107 G HA2 0.154 4.113 3.960 -0.001 0.000 0.273 107 G HA3 0.154 4.113 3.960 -0.001 0.000 0.273 107 G C -0.419 174.531 174.900 0.084 0.000 1.305 107 G CA -0.507 44.649 45.100 0.094 0.000 1.010 107 G HN 0.577 nan 8.290 nan 0.000 0.509 108 K N -0.468 119.973 120.400 0.068 0.000 2.543 108 K HA -0.049 4.271 4.320 -0.001 0.000 0.279 108 K C 0.243 176.902 176.600 0.098 0.000 1.001 108 K CA 0.019 56.344 56.287 0.063 0.000 1.088 108 K CB 0.117 32.647 32.500 0.051 0.000 0.863 108 K HN 0.089 nan 8.250 nan 0.000 0.488 109 I N 4.232 124.855 120.570 0.087 0.000 2.441 109 I HA 0.077 4.247 4.170 -0.001 0.000 0.287 109 I C 0.190 176.371 176.117 0.107 0.000 1.049 109 I CA -0.013 61.365 61.300 0.130 0.000 1.381 109 I CB 0.747 38.803 38.000 0.094 0.000 1.409 109 I HN 0.646 nan 8.210 nan 0.000 0.523 110 T N 7.112 121.732 114.554 0.110 0.000 2.797 110 T HA 0.368 4.718 4.350 -0.001 0.000 0.279 110 T C -0.159 174.567 174.700 0.043 0.000 0.991 110 T CA -0.500 61.636 62.100 0.060 0.000 0.979 110 T CB 1.547 70.433 68.868 0.031 0.000 0.943 110 T HN 0.322 nan 8.240 nan 0.000 0.444 111 L N 4.830 126.072 121.223 0.032 0.000 2.315 111 L HA 0.308 4.647 4.340 -0.001 0.000 0.283 111 L C 0.859 177.724 176.870 -0.007 0.000 1.089 111 L CA 0.190 55.036 54.840 0.010 0.000 0.833 111 L CB 0.244 42.320 42.059 0.028 0.000 1.170 111 L HN 0.626 nan 8.230 nan 0.000 0.442 112 M N 2.159 121.742 119.600 -0.030 0.000 2.545 112 M HA 0.287 4.766 4.480 -0.001 0.000 0.264 112 M C -0.009 176.271 176.300 -0.033 0.000 1.155 112 M CA 0.408 55.686 55.300 -0.036 0.000 1.162 112 M CB -0.667 31.898 32.600 -0.057 0.000 1.330 112 M HN 0.694 nan 8.290 nan 0.000 0.479 113 D N -0.991 119.386 120.400 -0.037 0.000 2.706 113 D HA 0.490 5.130 4.640 -0.001 0.000 0.225 113 D C -1.714 174.570 176.300 -0.026 0.000 1.241 113 D CA -0.216 53.767 54.000 -0.028 0.000 0.784 113 D CB 2.332 43.112 40.800 -0.034 0.000 1.521 113 D HN -0.187 nan 8.370 nan 0.000 0.461 114 V N 1.703 121.613 119.914 -0.006 0.000 2.760 114 V HA 0.806 4.926 4.120 -0.001 0.000 0.309 114 V C 0.158 176.261 176.094 0.014 0.000 1.077 114 V CA -0.486 61.820 62.300 0.010 0.000 0.910 114 V CB 1.597 33.442 31.823 0.037 0.000 1.008 114 V HN 0.822 nan 8.190 nan 0.000 0.424 115 T N 0.582 115.147 114.554 0.018 0.000 2.742 115 T HA 0.446 4.795 4.350 -0.001 0.000 0.282 115 T C 0.957 175.679 174.700 0.036 0.000 1.025 115 T CA -0.353 61.759 62.100 0.021 0.000 1.020 115 T CB 1.767 70.640 68.868 0.008 0.000 1.317 115 T HN 0.729 nan 8.240 nan 0.000 0.538 116 R N 0.934 121.455 120.500 0.034 0.000 2.193 116 R HA -0.027 4.313 4.340 -0.001 0.000 0.229 116 R C 0.693 177.024 176.300 0.053 0.000 1.110 116 R CA 1.955 58.083 56.100 0.046 0.000 0.988 116 R CB -0.730 29.591 30.300 0.035 0.000 0.871 116 R HN 0.702 nan 8.270 nan 0.000 0.458 117 N N -0.425 118.295 118.700 0.033 0.000 2.143 117 N HA 0.010 4.750 4.740 -0.001 0.000 0.229 117 N C -0.782 174.723 175.510 -0.009 0.000 1.294 117 N CA -0.052 53.010 53.050 0.021 0.000 0.883 117 N CB 1.024 39.520 38.487 0.016 0.000 1.148 117 N HN 0.264 nan 8.380 nan 0.000 0.511 118 S N -1.232 114.463 115.700 -0.009 0.000 2.607 118 S HA 0.806 5.276 4.470 -0.001 0.000 0.273 118 S C -1.320 173.255 174.600 -0.042 0.000 1.148 118 S CA -0.662 57.517 58.200 -0.036 0.000 0.833 118 S CB 2.063 65.243 63.200 -0.033 0.000 1.130 118 S HN -0.077 nan 8.310 nan 0.000 0.470 119 V N 1.472 121.328 119.914 -0.098 0.000 2.686 119 V HA 0.670 4.790 4.120 -0.001 0.000 0.306 119 V C -0.659 175.311 176.094 -0.206 0.000 1.065 119 V CA -0.520 61.682 62.300 -0.165 0.000 0.894 119 V CB 2.155 33.793 31.823 -0.309 0.000 1.004 119 V HN 1.015 nan 8.190 nan 0.000 0.424 120 S N 5.481 121.089 115.700 -0.153 0.000 2.472 120 S HA 0.823 5.293 4.470 -0.001 0.000 0.303 120 S C -0.656 173.872 174.600 -0.122 0.000 1.099 120 S CA -0.547 57.577 58.200 -0.127 0.000 1.077 120 S CB 1.278 64.427 63.200 -0.086 0.000 1.031 120 S HN 0.507 nan 8.310 nan 0.000 0.487 121 L N 1.727 122.899 121.223 -0.085 0.000 2.341 121 L HA 0.797 5.136 4.340 -0.001 0.000 0.267 121 L C -0.096 176.765 176.870 -0.015 0.000 1.009 121 L CA -0.605 54.237 54.840 0.005 0.000 0.819 121 L CB 2.160 44.285 42.059 0.109 0.000 1.323 121 L HN 0.620 nan 8.230 nan 0.000 0.425 122 S N 0.528 116.232 115.700 0.007 0.000 2.569 122 S HA 0.818 5.287 4.470 -0.001 0.000 0.280 122 S C -1.984 172.625 174.600 0.016 0.000 1.111 122 S CA -0.492 57.575 58.200 -0.220 0.000 0.887 122 S CB 1.390 64.469 63.200 -0.201 0.000 1.095 122 S HN 0.572 nan 8.310 nan 0.000 0.476 123 W N 1.403 122.615 121.300 -0.146 0.000 3.075 123 W HA 0.732 5.392 4.660 -0.001 0.000 0.334 123 W C -1.012 175.424 176.519 -0.137 0.000 1.243 123 W CA -0.897 56.365 57.345 -0.139 0.000 1.170 123 W CB 0.100 29.456 29.460 -0.173 0.000 1.452 123 W HN 0.530 nan 8.180 nan 0.000 0.572 124 E N 1.579 121.860 120.200 0.136 0.000 2.314 124 E HA 0.251 4.601 4.350 -0.001 0.000 0.262 124 E C -0.290 176.424 176.600 0.190 0.000 1.093 124 E CA -0.981 55.464 56.400 0.075 0.000 0.908 124 E CB 1.069 30.808 29.700 0.064 0.000 1.091 124 E HN 0.261 nan 8.360 nan 0.000 0.425 125 K N 1.621 122.112 120.400 0.151 0.000 2.336 125 K HA 0.120 4.440 4.320 -0.001 0.000 0.262 125 K C -2.264 174.458 176.600 0.203 0.000 0.992 125 K CA -1.241 55.190 56.287 0.239 0.000 0.927 125 K CB -0.265 32.340 32.500 0.174 0.000 0.956 125 K HN 0.213 nan 8.250 nan 0.000 0.495 126 P HA -0.093 nan 4.420 nan 0.000 0.268 126 P C 0.334 177.702 177.300 0.113 0.000 1.208 126 P CA 0.164 63.351 63.100 0.145 0.000 0.777 126 P CB 0.523 32.295 31.700 0.120 0.000 0.875 127 E N 1.554 121.817 120.200 0.106 0.000 2.153 127 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 127 E C 0.178 176.876 176.600 0.165 0.000 0.988 127 E CA 1.079 57.545 56.400 0.109 0.000 0.811 127 E CB 0.113 29.867 29.700 0.090 0.000 0.746 127 E HN 0.486 nan 8.360 nan 0.000 0.466 128 H N -0.685 118.408 119.070 0.039 0.000 3.038 128 H HA 0.032 4.588 4.556 -0.001 0.000 0.362 128 H C -0.963 174.382 175.328 0.029 0.000 1.167 128 H CA -0.002 56.065 56.048 0.031 0.000 1.197 128 H CB 1.736 31.512 29.762 0.022 0.000 1.840 128 H HN 0.110 nan 8.280 nan 0.000 0.540 129 D N 1.954 122.024 120.400 -0.549 0.000 2.328 129 D HA 0.136 4.776 4.640 -0.001 0.000 0.221 129 D C 1.450 177.592 176.300 -0.263 0.000 1.072 129 D CA 0.582 54.400 54.000 -0.305 0.000 0.850 129 D CB 0.190 40.854 40.800 -0.226 0.000 0.922 129 D HN 0.926 nan 8.370 nan 0.000 0.516 130 G N -0.386 108.241 108.800 -0.289 0.000 2.184 130 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.264 130 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.264 130 G C 1.206 176.141 174.900 0.058 0.000 0.975 130 G CA 0.453 45.596 45.100 0.071 0.000 0.642 130 G HN 1.432 nan 8.290 nan 0.000 0.536 131 G N -2.251 106.489 108.800 -0.100 0.000 2.179 131 G HA2 0.082 4.042 3.960 -0.001 0.000 0.220 131 G HA3 0.082 4.042 3.960 -0.001 0.000 0.220 131 G C 0.151 175.032 174.900 -0.030 0.000 0.990 131 G CA 0.610 45.704 45.100 -0.010 0.000 0.646 131 G HN 1.749 nan 8.290 nan 0.000 0.517 132 S N 0.479 116.145 115.700 -0.058 0.000 2.532 132 S HA 0.623 5.092 4.470 -0.001 0.000 0.299 132 S C 0.351 174.909 174.600 -0.070 0.000 1.105 132 S CA -0.595 57.577 58.200 -0.048 0.000 1.018 132 S CB 1.418 64.600 63.200 -0.031 0.000 1.021 132 S HN 0.812 nan 8.310 nan 0.000 0.483 133 R N 2.268 122.734 120.500 -0.058 0.000 2.640 133 R HA 0.153 4.492 4.340 -0.001 0.000 0.270 133 R C -0.273 175.984 176.300 -0.073 0.000 1.024 133 R CA -0.283 55.781 56.100 -0.061 0.000 1.085 133 R CB -0.073 30.203 30.300 -0.041 0.000 0.963 133 R HN 0.393 nan 8.270 nan 0.000 0.426 134 I N 4.472 124.993 120.570 -0.082 0.000 2.668 134 I HA -0.104 4.065 4.170 -0.001 0.000 0.285 134 I C 1.364 177.405 176.117 -0.127 0.000 1.168 134 I CA 0.099 61.321 61.300 -0.130 0.000 1.424 134 I CB 0.238 38.154 38.000 -0.141 0.000 1.377 134 I HN 0.820 nan 8.210 nan 0.000 0.560 135 L N 5.373 126.504 121.223 -0.152 0.000 2.463 135 L HA 0.326 4.666 4.340 -0.001 0.000 0.219 135 L C 1.036 177.830 176.870 -0.127 0.000 1.088 135 L CA 0.257 55.033 54.840 -0.107 0.000 0.849 135 L CB 0.118 42.130 42.059 -0.079 0.000 1.012 135 L HN 0.880 nan 8.230 nan 0.000 0.468 136 G N -1.625 107.010 108.800 -0.275 0.000 2.327 136 G HA2 0.256 4.216 3.960 -0.001 0.000 0.291 136 G HA3 0.256 4.216 3.960 -0.001 0.000 0.291 136 G C -2.195 172.368 174.900 -0.561 0.000 1.290 136 G CA -0.684 44.254 45.100 -0.271 0.000 0.857 136 G HN -0.198 nan 8.290 nan 0.000 0.520 137 Y N -0.938 119.427 120.300 0.108 0.000 2.512 137 Y HA 0.727 5.277 4.550 -0.001 0.000 0.348 137 Y C 0.220 176.133 175.900 0.023 0.000 0.990 137 Y CA -0.844 57.295 58.100 0.065 0.000 1.033 137 Y CB 2.362 40.930 38.460 0.180 0.000 1.259 137 Y HN 0.462 nan 8.280 nan 0.000 0.461 138 I N 3.381 124.006 120.570 0.091 0.000 2.389 138 I HA 0.425 4.595 4.170 -0.001 0.000 0.288 138 I C -0.965 175.149 176.117 -0.005 0.000 0.999 138 I CA -0.965 60.362 61.300 0.046 0.000 1.129 138 I CB 1.320 39.327 38.000 0.012 0.000 1.288 138 I HN 0.237 nan 8.210 nan 0.000 0.444 139 V N 6.063 126.000 119.914 0.038 0.000 2.439 139 V HA 0.366 4.486 4.120 -0.001 0.000 0.282 139 V C 0.054 176.223 176.094 0.125 0.000 1.039 139 V CA -0.519 61.808 62.300 0.044 0.000 0.913 139 V CB 1.401 33.285 31.823 0.101 0.000 0.983 139 V HN 0.710 nan 8.190 nan 0.000 0.460 140 E N 3.580 123.881 120.200 0.170 0.000 2.277 140 E HA 0.695 5.044 4.350 -0.001 0.000 0.266 140 E C -0.800 176.076 176.600 0.460 0.000 0.901 140 E CA -0.775 55.794 56.400 0.283 0.000 0.782 140 E CB 2.786 32.643 29.700 0.261 0.000 1.228 140 E HN 0.633 nan 8.360 nan 0.000 0.424 141 M N 1.878 121.689 119.600 0.351 0.000 2.518 141 M HA 0.297 4.777 4.480 -0.001 0.000 0.300 141 M C -1.838 174.288 176.300 -0.290 0.000 1.175 141 M CA -0.531 54.772 55.300 0.004 0.000 0.890 141 M CB 2.260 34.803 32.600 -0.095 0.000 1.710 141 M HN 0.496 nan 8.290 nan 0.000 0.453 142 Q N 2.262 121.599 119.800 -0.772 0.000 2.321 142 Q HA 0.461 4.800 4.340 -0.001 0.000 0.270 142 Q C -1.598 174.092 176.000 -0.516 0.000 1.032 142 Q CA -0.556 54.700 55.803 -0.911 0.000 0.784 142 Q CB 2.183 29.876 28.738 -1.743 0.000 1.264 142 Q HN 0.757 nan 8.270 nan 0.000 0.448 143 T N 3.498 117.850 114.554 -0.336 0.000 2.845 143 T HA 0.189 4.539 4.350 -0.001 0.000 0.288 143 T C -0.303 174.202 174.700 -0.326 0.000 0.980 143 T CA -0.505 61.416 62.100 -0.297 0.000 1.071 143 T CB 0.929 69.703 68.868 -0.156 0.000 0.941 143 T HN 0.495 nan 8.240 nan 0.000 0.487 144 K N 1.497 121.680 120.400 -0.361 0.000 2.504 144 K HA 0.162 4.482 4.320 -0.001 0.000 0.278 144 K C 1.324 177.804 176.600 -0.200 0.000 1.025 144 K CA 1.193 57.323 56.287 -0.263 0.000 1.093 144 K CB -0.397 31.953 32.500 -0.249 0.000 0.873 144 K HN 0.917 nan 8.250 nan 0.000 0.483 145 G N 1.975 110.678 108.800 -0.163 0.000 2.254 145 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.225 145 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.225 145 G C 0.099 174.927 174.900 -0.120 0.000 1.003 145 G CA 0.222 45.248 45.100 -0.123 0.000 0.622 145 G HN 0.746 nan 8.290 nan 0.000 0.507 146 S N 0.441 116.048 115.700 -0.155 0.000 2.584 146 S HA 0.517 4.987 4.470 -0.001 0.000 0.273 146 S C 0.429 174.939 174.600 -0.149 0.000 1.311 146 S CA 0.285 58.397 58.200 -0.147 0.000 1.034 146 S CB 0.992 64.086 63.200 -0.177 0.000 0.939 146 S HN 0.160 nan 8.310 nan 0.000 0.513 147 D N 2.626 122.965 120.400 -0.101 0.000 2.388 147 D HA 0.289 4.929 4.640 -0.001 0.000 0.221 147 D C -0.241 176.028 176.300 -0.052 0.000 1.133 147 D CA 0.280 54.238 54.000 -0.070 0.000 0.831 147 D CB 0.302 41.082 40.800 -0.034 0.000 0.962 147 D HN 0.446 nan 8.370 nan 0.000 0.502 148 K N -0.559 119.777 120.400 -0.105 0.000 2.395 148 K HA 0.482 4.802 4.320 -0.001 0.000 0.247 148 K C -1.001 175.506 176.600 -0.155 0.000 0.973 148 K CA -0.852 55.409 56.287 -0.044 0.000 0.828 148 K CB 2.005 34.498 32.500 -0.010 0.000 1.272 148 K HN -0.145 nan 8.250 nan 0.000 0.439 149 W N 0.647 121.935 121.300 -0.020 0.000 2.573 149 W HA 0.565 5.225 4.660 -0.001 0.000 0.326 149 W C -0.564 175.949 176.519 -0.011 0.000 1.049 149 W CA -0.297 57.035 57.345 -0.022 0.000 1.220 149 W CB 2.034 31.482 29.460 -0.021 0.000 1.373 149 W HN 0.590 nan 8.180 nan 0.000 0.507 150 A N 1.897 124.841 122.820 0.206 0.000 2.371 150 A HA 0.691 5.010 4.320 -0.001 0.000 0.311 150 A C -0.347 177.329 177.584 0.153 0.000 1.068 150 A CA -0.666 51.452 52.037 0.136 0.000 0.744 150 A CB 0.757 19.797 19.000 0.067 0.000 1.239 150 A HN 0.413 nan 8.150 nan 0.000 0.435 151 T N 1.473 116.098 114.554 0.119 0.000 2.908 151 T HA 0.240 4.590 4.350 -0.001 0.000 0.301 151 T C 1.217 175.980 174.700 0.106 0.000 1.019 151 T CA 0.739 62.904 62.100 0.108 0.000 1.152 151 T CB -0.175 68.739 68.868 0.077 0.000 0.966 151 T HN 1.174 nan 8.240 nan 0.000 0.540 152 C N 1.117 120.493 119.300 0.126 0.000 3.757 152 C HA 0.806 5.266 4.460 -0.001 0.000 0.358 152 C C 0.585 175.641 174.990 0.111 0.000 1.484 152 C CA -0.283 58.807 59.018 0.121 0.000 1.862 152 C CB -1.043 26.795 27.740 0.164 0.000 2.654 152 C HN 0.980 nan 8.230 nan 0.000 0.699 153 A N 0.391 123.280 122.820 0.115 0.000 2.594 153 A HA 0.701 5.020 4.320 -0.001 0.000 0.296 153 A C -0.890 176.763 177.584 0.115 0.000 1.061 153 A CA 0.133 52.237 52.037 0.111 0.000 0.689 153 A CB 0.711 19.789 19.000 0.130 0.000 1.280 153 A HN 0.232 nan 8.150 nan 0.000 0.406 154 T N 1.770 116.389 114.554 0.108 0.000 2.890 154 T HA 0.632 4.982 4.350 -0.001 0.000 0.295 154 T C -0.483 174.295 174.700 0.131 0.000 0.993 154 T CA -0.201 61.966 62.100 0.112 0.000 0.979 154 T CB 0.900 69.812 68.868 0.074 0.000 0.967 154 T HN 1.782 nan 8.240 nan 0.000 0.441 155 V N 1.332 121.363 119.914 0.196 0.000 3.078 155 V HA 0.646 4.765 4.120 -0.001 0.000 0.311 155 V C 0.339 176.587 176.094 0.256 0.000 1.138 155 V CA -1.065 61.361 62.300 0.209 0.000 1.007 155 V CB 2.422 34.387 31.823 0.238 0.000 1.045 155 V HN 0.658 nan 8.190 nan 0.000 0.432 156 K N 1.077 121.588 120.400 0.185 0.000 2.284 156 K HA 0.260 4.580 4.320 -0.001 0.000 0.198 156 K C 0.711 177.459 176.600 0.246 0.000 1.048 156 K CA 1.066 57.462 56.287 0.181 0.000 0.987 156 K CB 0.805 33.358 32.500 0.088 0.000 0.800 156 K HN 0.831 nan 8.250 nan 0.000 0.486 157 V N -0.049 119.959 119.914 0.157 0.000 3.214 157 V HA 0.141 4.261 4.120 -0.001 0.000 0.306 157 V C 0.698 176.739 176.094 -0.087 0.000 1.078 157 V CA -0.532 61.790 62.300 0.036 0.000 1.077 157 V CB 1.165 32.954 31.823 -0.058 0.000 1.121 157 V HN 0.233 nan 8.190 nan 0.000 0.468 158 T N -0.641 113.656 114.554 -0.429 0.000 3.268 158 T HA 0.511 4.861 4.350 -0.001 0.000 0.244 158 T C -0.072 173.563 174.700 -1.776 0.000 0.915 158 T CA 0.053 61.416 62.100 -1.229 0.000 0.935 158 T CB -1.289 66.993 68.868 -0.976 0.000 1.110 158 T HN 1.103 nan 8.240 nan 0.000 0.573 159 E N -0.430 119.029 120.200 -1.236 0.000 2.407 159 E HA 0.700 5.049 4.350 -0.001 0.000 0.279 159 E C -1.746 174.664 176.600 -0.317 0.000 1.012 159 E CA -1.672 54.207 56.400 -0.868 0.000 0.800 159 E CB 1.395 30.814 29.700 -0.469 0.000 1.276 159 E HN 0.251 nan 8.360 nan 0.000 0.452 160 A N 1.107 123.880 122.820 -0.077 0.000 2.566 160 A HA 0.634 4.954 4.320 -0.001 0.000 0.297 160 A C -1.132 176.447 177.584 -0.008 0.000 1.059 160 A CA -0.701 51.367 52.037 0.052 0.000 0.691 160 A CB 2.235 21.366 19.000 0.218 0.000 1.282 160 A HN 0.440 nan 8.150 nan 0.000 0.401 161 T N 3.314 117.855 114.554 -0.022 0.000 2.770 161 T HA 0.503 4.852 4.350 -0.001 0.000 0.283 161 T C -0.231 174.449 174.700 -0.035 0.000 0.988 161 T CA -0.228 61.842 62.100 -0.050 0.000 0.957 161 T CB 0.314 69.154 68.868 -0.045 0.000 0.930 161 T HN 0.420 nan 8.240 nan 0.000 0.443 162 I N 4.858 125.388 120.570 -0.067 0.000 2.315 162 I HA 0.323 4.492 4.170 -0.001 0.000 0.291 162 I C 1.185 177.278 176.117 -0.039 0.000 1.006 162 I CA -0.628 60.656 61.300 -0.027 0.000 1.265 162 I CB 0.506 38.514 38.000 0.012 0.000 1.387 162 I HN 0.671 nan 8.210 nan 0.000 0.475 163 T N 0.598 115.139 114.554 -0.022 0.000 2.937 163 T HA 0.701 5.051 4.350 -0.001 0.000 0.283 163 T C 0.846 175.528 174.700 -0.030 0.000 1.012 163 T CA -0.151 61.933 62.100 -0.026 0.000 0.997 163 T CB 1.812 70.672 68.868 -0.013 0.000 1.136 163 T HN 1.028 nan 8.240 nan 0.000 0.551 164 G N 0.145 108.931 108.800 -0.022 0.000 2.137 164 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.237 164 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.237 164 G C -0.080 174.806 174.900 -0.024 0.000 1.002 164 G CA 0.148 45.240 45.100 -0.013 0.000 0.702 164 G HN 0.839 nan 8.290 nan 0.000 0.515 165 L N 0.290 121.480 121.223 -0.056 0.000 2.439 165 L HA 0.536 4.876 4.340 -0.001 0.000 0.261 165 L C 0.892 177.813 176.870 0.086 0.000 1.153 165 L CA -1.129 53.667 54.840 -0.075 0.000 0.808 165 L CB 0.563 42.471 42.059 -0.251 0.000 1.126 165 L HN -0.065 nan 8.230 nan 0.000 0.460 166 I N 1.419 122.130 120.570 0.234 0.000 2.353 166 I HA 0.146 4.315 4.170 -0.001 0.000 0.293 166 I C 0.334 176.551 176.117 0.167 0.000 0.992 166 I CA -0.215 61.189 61.300 0.173 0.000 1.268 166 I CB 1.129 39.220 38.000 0.152 0.000 1.387 166 I HN 0.709 nan 8.210 nan 0.000 0.478 167 Q N 4.088 123.948 119.800 0.099 0.000 2.263 167 Q HA 0.281 4.620 4.340 -0.001 0.000 0.289 167 Q C 1.078 177.117 176.000 0.065 0.000 1.061 167 Q CA 1.193 57.045 55.803 0.081 0.000 0.927 167 Q CB 0.397 29.166 28.738 0.052 0.000 1.154 167 Q HN 0.985 nan 8.270 nan 0.000 0.378 168 G N 2.957 111.796 108.800 0.066 0.000 2.217 168 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.246 168 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.246 168 G C 0.007 174.904 174.900 -0.005 0.000 0.990 168 G CA 0.261 45.379 45.100 0.030 0.000 0.627 168 G HN 0.653 nan 8.290 nan 0.000 0.522 169 E N 1.107 121.304 120.200 -0.005 0.000 2.373 169 E HA 0.566 4.915 4.350 -0.001 0.000 0.263 169 E C 0.181 176.603 176.600 -0.297 0.000 1.073 169 E CA -0.296 55.992 56.400 -0.187 0.000 0.894 169 E CB 0.563 30.111 29.700 -0.253 0.000 1.008 169 E HN 0.401 nan 8.360 nan 0.000 0.420 170 E N 2.561 122.481 120.200 -0.467 0.000 2.166 170 E HA 0.284 4.633 4.350 -0.001 0.000 0.275 170 E C -1.354 174.881 176.600 -0.608 0.000 0.941 170 E CA -0.617 55.576 56.400 -0.345 0.000 0.784 170 E CB 0.571 30.157 29.700 -0.191 0.000 1.115 170 E HN 0.478 nan 8.360 nan 0.000 0.399 171 Y N 0.924 121.168 120.300 -0.093 0.000 2.512 171 Y HA 0.378 4.928 4.550 -0.001 0.000 0.348 171 Y C -0.150 175.544 175.900 -0.344 0.000 0.990 171 Y CA -0.829 57.100 58.100 -0.285 0.000 1.033 171 Y CB 2.490 40.759 38.460 -0.317 0.000 1.259 171 Y HN 0.328 nan 8.280 nan 0.000 0.461 172 S N 2.279 117.744 115.700 -0.392 0.000 2.532 172 S HA 0.758 5.227 4.470 -0.001 0.000 0.301 172 S C -1.404 172.968 174.600 -0.380 0.000 1.083 172 S CA -0.734 57.333 58.200 -0.222 0.000 1.025 172 S CB 0.831 63.983 63.200 -0.080 0.000 1.056 172 S HN 0.404 nan 8.310 nan 0.000 0.494 173 F N 1.560 121.721 119.950 0.352 0.000 2.576 173 F HA 0.698 5.225 4.527 -0.001 0.000 0.313 173 F C 0.338 176.285 175.800 0.246 0.000 1.078 173 F CA -0.945 57.266 58.000 0.352 0.000 0.921 173 F CB 1.830 40.938 39.000 0.179 0.000 1.232 173 F HN 0.517 nan 8.300 nan 0.000 0.459 174 R N 0.270 120.932 120.500 0.270 0.000 2.739 174 R HA 0.940 5.280 4.340 -0.001 0.000 0.271 174 R C -2.488 173.736 176.300 -0.126 0.000 1.010 174 R CA -0.980 55.084 56.100 -0.060 0.000 0.897 174 R CB 2.003 32.064 30.300 -0.397 0.000 1.236 174 R HN 0.434 nan 8.270 nan 0.000 0.466 175 V N 0.939 120.700 119.914 -0.254 0.000 2.709 175 V HA 0.523 4.642 4.120 -0.001 0.000 0.308 175 V C -0.621 175.292 176.094 -0.301 0.000 1.062 175 V CA -0.764 61.301 62.300 -0.392 0.000 0.901 175 V CB 2.185 33.470 31.823 -0.897 0.000 1.003 175 V HN 0.907 nan 8.190 nan 0.000 0.425 176 S N 2.021 117.604 115.700 -0.196 0.000 2.566 176 S HA 0.880 5.349 4.470 -0.001 0.000 0.298 176 S C -0.094 174.502 174.600 -0.007 0.000 1.083 176 S CA -0.464 57.672 58.200 -0.105 0.000 0.978 176 S CB 1.981 65.122 63.200 -0.097 0.000 1.073 176 S HN 1.140 nan 8.310 nan 0.000 0.491 177 A N 1.581 124.399 122.820 -0.004 0.000 2.312 177 A HA 0.732 5.052 4.320 -0.001 0.000 0.328 177 A C -0.442 177.054 177.584 -0.146 0.000 1.158 177 A CA -0.567 51.410 52.037 -0.101 0.000 0.821 177 A CB 0.873 19.860 19.000 -0.021 0.000 1.170 177 A HN 0.731 nan 8.150 nan 0.000 0.490 178 Q N 0.912 120.576 119.800 -0.227 0.000 2.356 178 Q HA 0.503 4.843 4.340 -0.001 0.000 0.270 178 Q C -1.062 174.852 176.000 -0.144 0.000 1.058 178 Q CA -0.768 54.949 55.803 -0.144 0.000 0.802 178 Q CB 1.576 30.246 28.738 -0.114 0.000 1.303 178 Q HN 0.968 nan 8.270 nan 0.000 0.444 179 N N 0.214 118.858 118.700 -0.094 0.000 3.167 179 N HA 0.109 4.848 4.740 -0.001 0.000 0.323 179 N C 0.166 175.645 175.510 -0.052 0.000 1.478 179 N CA -0.329 52.674 53.050 -0.078 0.000 0.753 179 N CB 0.158 38.602 38.487 -0.073 0.000 1.721 179 N HN 0.708 nan 8.380 nan 0.000 0.618 180 E N -0.898 119.278 120.200 -0.040 0.000 2.333 180 E HA -0.112 4.237 4.350 -0.001 0.000 0.198 180 E C 0.442 177.030 176.600 -0.019 0.000 1.007 180 E CA 0.843 57.227 56.400 -0.026 0.000 0.845 180 E CB -0.072 29.616 29.700 -0.020 0.000 0.766 180 E HN 0.311 nan 8.360 nan 0.000 0.507 181 K N 0.458 120.846 120.400 -0.020 0.000 2.308 181 K HA 0.256 4.575 4.320 -0.001 0.000 0.197 181 K C 0.891 177.482 176.600 -0.016 0.000 1.049 181 K CA 0.905 57.185 56.287 -0.012 0.000 0.991 181 K CB 1.374 33.871 32.500 -0.005 0.000 0.836 181 K HN 0.280 nan 8.250 nan 0.000 0.500 182 G N 0.169 108.954 108.800 -0.025 0.000 2.336 182 G HA2 0.283 4.243 3.960 -0.001 0.000 0.286 182 G HA3 0.283 4.243 3.960 -0.001 0.000 0.286 182 G C -1.665 173.212 174.900 -0.039 0.000 1.269 182 G CA -0.946 44.138 45.100 -0.027 0.000 0.873 182 G HN -0.036 nan 8.290 nan 0.000 0.494 183 I N 1.565 122.112 120.570 -0.038 0.000 2.509 183 I HA 0.454 4.623 4.170 -0.001 0.000 0.293 183 I C 0.962 177.051 176.117 -0.046 0.000 1.020 183 I CA -0.807 60.464 61.300 -0.048 0.000 1.088 183 I CB 2.148 40.120 38.000 -0.047 0.000 1.267 183 I HN 0.725 nan 8.210 nan 0.000 0.430 184 S N 3.510 119.181 115.700 -0.048 0.000 2.596 184 S HA 0.155 4.624 4.470 -0.001 0.000 0.260 184 S C -0.111 174.455 174.600 -0.057 0.000 1.336 184 S CA -0.788 57.388 58.200 -0.041 0.000 0.993 184 S CB 0.517 63.699 63.200 -0.030 0.000 0.923 184 S HN 0.489 nan 8.310 nan 0.000 0.567 185 D N 2.726 123.094 120.400 -0.055 0.000 2.449 185 D HA 0.237 4.877 4.640 -0.001 0.000 0.236 185 D C -2.140 174.098 176.300 -0.102 0.000 1.149 185 D CA -0.744 53.209 54.000 -0.077 0.000 0.878 185 D CB -0.086 40.675 40.800 -0.065 0.000 1.198 185 D HN 0.421 nan 8.370 nan 0.000 0.446 186 P HA 0.184 nan 4.420 nan 0.000 0.275 186 P C -0.408 176.791 177.300 -0.169 0.000 1.228 186 P CA -0.348 62.638 63.100 -0.191 0.000 0.786 186 P CB 0.825 32.348 31.700 -0.294 0.000 0.927 187 R N 1.922 122.323 120.500 -0.166 0.000 2.295 187 R HA 0.244 4.584 4.340 -0.001 0.000 0.324 187 R C -0.092 176.134 176.300 -0.123 0.000 0.968 187 R CA -0.585 55.440 56.100 -0.125 0.000 0.837 187 R CB 0.823 31.068 30.300 -0.091 0.000 1.133 187 R HN 0.500 nan 8.270 nan 0.000 0.450 188 Q N 3.443 123.188 119.800 -0.091 0.000 2.259 188 Q HA 0.155 4.495 4.340 -0.001 0.000 0.249 188 Q C -0.589 175.435 176.000 0.041 0.000 0.914 188 Q CA -0.706 55.077 55.803 -0.034 0.000 0.904 188 Q CB 1.103 29.830 28.738 -0.019 0.000 1.213 188 Q HN 0.509 nan 8.270 nan 0.000 0.428 189 L N 2.970 124.261 121.223 0.112 0.000 2.514 189 L HA -0.036 4.303 4.340 -0.001 0.000 0.280 189 L C 1.032 177.974 176.870 0.121 0.000 1.223 189 L CA 1.083 56.004 54.840 0.135 0.000 0.864 189 L CB 0.876 43.066 42.059 0.219 0.000 1.118 189 L HN 0.902 nan 8.230 nan 0.000 0.494 190 S N 2.498 118.255 115.700 0.093 0.000 2.447 190 S HA 0.069 4.538 4.470 -0.001 0.000 0.233 190 S C 0.471 175.120 174.600 0.082 0.000 1.006 190 S CA 0.477 58.722 58.200 0.075 0.000 0.957 190 S CB -0.301 62.933 63.200 0.057 0.000 0.773 190 S HN 0.371 nan 8.310 nan 0.000 0.507 191 V N 1.919 121.893 119.914 0.101 0.000 2.971 191 V HA 0.497 4.616 4.120 -0.001 0.000 0.309 191 V C -2.700 173.471 176.094 0.128 0.000 1.130 191 V CA -2.185 60.172 62.300 0.095 0.000 0.964 191 V CB 1.896 33.765 31.823 0.077 0.000 1.029 191 V HN 0.061 nan 8.190 nan 0.000 0.427 192 P HA 0.347 nan 4.420 nan 0.000 0.272 192 P C -1.184 176.199 177.300 0.139 0.000 1.240 192 P CA -0.190 62.977 63.100 0.112 0.000 0.791 192 P CB 0.567 32.293 31.700 0.042 0.000 0.978 193 V N 2.273 122.303 119.914 0.193 0.000 2.531 193 V HA 0.338 4.458 4.120 -0.001 0.000 0.301 193 V C 0.146 176.362 176.094 0.203 0.000 1.034 193 V CA -0.546 61.885 62.300 0.218 0.000 0.865 193 V CB 1.538 33.557 31.823 0.326 0.000 0.995 193 V HN 0.377 nan 8.190 nan 0.000 0.424 194 I N 3.854 124.504 120.570 0.134 0.000 2.371 194 I HA 0.436 4.606 4.170 -0.001 0.000 0.290 194 I C 0.952 177.161 176.117 0.153 0.000 1.028 194 I CA -0.241 61.128 61.300 0.114 0.000 1.345 194 I CB 1.421 39.456 38.000 0.058 0.000 1.407 194 I HN 0.734 nan 8.210 nan 0.000 0.501 195 A N 8.601 131.549 122.820 0.212 0.000 2.438 195 A HA 0.346 4.665 4.320 -0.001 0.000 0.280 195 A C 0.054 177.705 177.584 0.111 0.000 1.160 195 A CA 0.057 52.207 52.037 0.188 0.000 0.821 195 A CB -0.217 18.942 19.000 0.265 0.000 1.101 195 A HN 0.792 nan 8.150 nan 0.000 0.515 196 K N 2.294 122.742 120.400 0.080 0.000 2.562 196 K HA 0.700 5.019 4.320 -0.001 0.000 0.267 196 K C -1.555 175.069 176.600 0.040 0.000 0.938 196 K CA -0.753 55.567 56.287 0.054 0.000 0.840 196 K CB 1.561 34.089 32.500 0.046 0.000 1.390 196 K HN 0.424 nan 8.250 nan 0.000 0.428 197 D N 0.000 120.418 120.400 0.031 0.000 6.856 197 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 197 D CA 0.000 54.013 54.000 0.022 0.000 0.868 197 D CB 0.000 40.812 40.800 0.020 0.000 0.688 197 D HN 0.000 nan 8.370 nan 0.000 0.683