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 1i3c_1_A DATA FIRST_RESID 6 DATA SEQUENCE NPPKVILLVE DSKADSRLVQ EVLKTSTIDH ELIILRDGLA AXAFLQQQGE DATA SEQUENCE YENSPRPNLI LLDLNLPKKD GREVLAEIKQ NPDLKRIPVV VLTTSHNEDD DATA SEQUENCE VIASYELHVN CYLTKSRNLK DLFKXVQGIE SFWLETVTLP AAPG 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.520 175.510 0.016 0.000 1.280 6 N CA 0.000 53.057 53.050 0.012 0.000 0.885 6 N CB 0.000 38.494 38.487 0.011 0.000 1.341 7 P HA 0.284 nan 4.420 nan 0.000 0.267 7 P C -2.604 174.714 177.300 0.030 0.000 1.200 7 P CA -0.603 62.509 63.100 0.021 0.000 0.772 7 P CB -0.057 31.655 31.700 0.020 0.000 0.855 8 P HA 0.097 nan 4.420 nan 0.000 0.268 8 P C -0.001 177.338 177.300 0.065 0.000 1.205 8 P CA 0.178 63.306 63.100 0.048 0.000 0.771 8 P CB 0.329 32.047 31.700 0.030 0.000 0.858 9 K N 1.923 122.379 120.400 0.093 0.000 2.350 9 K HA 0.230 4.562 4.320 0.020 0.000 0.279 9 K C -0.389 176.280 176.600 0.115 0.000 1.027 9 K CA -0.303 56.039 56.287 0.092 0.000 0.969 9 K CB 0.541 33.091 32.500 0.084 0.000 0.954 9 K HN 0.179 nan 8.250 nan 0.000 0.474 10 V N 5.479 125.446 119.914 0.088 0.000 2.370 10 V HA 0.385 4.517 4.120 0.020 0.000 0.279 10 V C 0.333 176.469 176.094 0.070 0.000 1.029 10 V CA -0.685 61.671 62.300 0.094 0.000 0.870 10 V CB 0.921 32.810 31.823 0.110 0.000 0.984 10 V HN 0.526 nan 8.190 nan 0.000 0.451 11 I N 5.936 126.542 120.570 0.059 0.000 2.389 11 I HA 0.420 4.602 4.170 0.020 0.000 0.288 11 I C -0.765 175.320 176.117 -0.054 0.000 0.999 11 I CA -0.696 60.606 61.300 0.004 0.000 1.129 11 I CB 1.842 39.845 38.000 0.005 0.000 1.288 11 I HN 0.407 nan 8.210 nan 0.000 0.444 12 L N 7.995 129.162 121.223 -0.094 0.000 2.296 12 L HA 0.595 4.947 4.340 0.020 0.000 0.286 12 L C -1.255 175.515 176.870 -0.167 0.000 1.023 12 L CA -0.463 54.263 54.840 -0.190 0.000 0.812 12 L CB 1.499 43.440 42.059 -0.197 0.000 1.223 12 L HN 0.520 nan 8.230 nan 0.000 0.421 13 L N 6.513 127.629 121.223 -0.179 0.000 2.325 13 L HA 0.624 4.975 4.340 0.020 0.000 0.281 13 L C -1.210 175.572 176.870 -0.148 0.000 1.004 13 L CA -0.276 54.478 54.840 -0.143 0.000 0.823 13 L CB 1.799 43.791 42.059 -0.113 0.000 1.236 13 L HN 0.393 nan 8.230 nan 0.000 0.415 14 V N 4.515 124.351 119.914 -0.130 0.000 2.293 14 V HA 0.664 4.796 4.120 0.020 0.000 0.275 14 V C -0.501 175.539 176.094 -0.089 0.000 1.021 14 V CA -0.394 61.839 62.300 -0.111 0.000 0.815 14 V CB 0.719 32.481 31.823 -0.101 0.000 1.025 14 V HN 0.809 nan 8.190 nan 0.000 0.448 15 E N 3.227 123.382 120.200 -0.076 0.000 2.311 15 E HA 0.291 4.653 4.350 0.020 0.000 0.281 15 E C 0.144 176.718 176.600 -0.045 0.000 0.905 15 E CA -0.442 55.922 56.400 -0.060 0.000 0.778 15 E CB 1.696 31.358 29.700 -0.063 0.000 1.240 15 E HN 0.556 nan 8.360 nan 0.000 0.410 16 D N 2.138 122.518 120.400 -0.034 0.000 2.305 16 D HA -0.033 4.619 4.640 0.020 0.000 0.206 16 D C 0.355 176.644 176.300 -0.018 0.000 0.974 16 D CA -0.025 53.961 54.000 -0.023 0.000 0.871 16 D CB 0.187 40.977 40.800 -0.017 0.000 0.947 16 D HN 0.196 nan 8.370 nan 0.000 0.516 17 S N 0.595 116.283 115.700 -0.020 0.000 2.443 17 S HA 0.097 4.578 4.470 0.020 0.000 0.284 17 S C 1.069 175.662 174.600 -0.012 0.000 1.206 17 S CA -0.534 57.658 58.200 -0.014 0.000 1.074 17 S CB 1.038 64.230 63.200 -0.014 0.000 0.963 17 S HN 0.033 nan 8.310 nan 0.000 0.501 18 K N 5.621 126.017 120.400 -0.007 0.000 2.063 18 K HA -0.050 4.282 4.320 0.020 0.000 0.208 18 K C 2.046 178.646 176.600 -0.000 0.000 1.048 18 K CA 2.007 58.291 56.287 -0.005 0.000 0.928 18 K CB -0.760 31.739 32.500 -0.001 0.000 0.713 18 K HN 0.701 nan 8.250 nan 0.000 0.442 19 A N 0.983 123.805 122.820 0.003 0.000 1.902 19 A HA -0.189 4.143 4.320 0.020 0.000 0.217 19 A C 1.776 179.367 177.584 0.012 0.000 1.181 19 A CA 2.089 54.132 52.037 0.010 0.000 0.623 19 A CB -0.706 18.300 19.000 0.010 0.000 0.818 19 A HN 0.455 nan 8.150 nan 0.000 0.443 20 D N -0.010 120.391 120.400 0.002 0.000 2.123 20 D HA -0.113 4.539 4.640 0.020 0.000 0.200 20 D C 2.499 178.792 176.300 -0.012 0.000 0.976 20 D CA 1.778 55.775 54.000 -0.005 0.000 0.831 20 D CB -0.432 40.357 40.800 -0.017 0.000 0.974 20 D HN 0.595 nan 8.370 nan 0.000 0.469 21 S N 0.813 116.503 115.700 -0.017 0.000 2.383 21 S HA -0.089 4.393 4.470 0.020 0.000 0.227 21 S C 1.940 176.534 174.600 -0.011 0.000 1.026 21 S CA 0.444 58.630 58.200 -0.024 0.000 0.981 21 S CB -0.247 62.936 63.200 -0.029 0.000 0.818 21 S HN 0.148 nan 8.310 nan 0.000 0.472 22 R N 0.654 121.156 120.500 0.003 0.000 2.092 22 R HA 0.135 4.487 4.340 0.020 0.000 0.231 22 R C 2.474 178.795 176.300 0.034 0.000 1.119 22 R CA 1.294 57.405 56.100 0.017 0.000 0.970 22 R CB -0.630 29.683 30.300 0.022 0.000 0.864 22 R HN 0.457 nan 8.270 nan 0.000 0.440 23 L N 0.739 121.986 121.223 0.039 0.000 2.046 23 L HA -0.161 4.191 4.340 0.020 0.000 0.208 23 L C 2.077 178.950 176.870 0.005 0.000 1.077 23 L CA 1.189 56.071 54.840 0.069 0.000 0.747 23 L CB -0.107 41.999 42.059 0.078 0.000 0.896 23 L HN -0.038 nan 8.230 nan 0.000 0.432 24 V N 0.036 119.933 119.914 -0.029 0.000 2.343 24 V HA -0.321 3.811 4.120 0.020 0.000 0.247 24 V C 2.509 178.575 176.094 -0.046 0.000 1.051 24 V CA 2.080 64.340 62.300 -0.066 0.000 1.036 24 V CB -0.690 31.096 31.823 -0.062 0.000 0.654 24 V HN 0.558 nan 8.190 nan 0.000 0.451 25 Q N -0.292 119.502 119.800 -0.011 0.000 2.096 25 Q HA -0.299 4.052 4.340 0.020 0.000 0.204 25 Q C 2.345 178.362 176.000 0.028 0.000 0.982 25 Q CA 2.069 57.880 55.803 0.013 0.000 0.850 25 Q CB -0.249 28.499 28.738 0.016 0.000 0.901 25 Q HN 0.751 nan 8.270 nan 0.000 0.422 26 E N 0.280 120.506 120.200 0.044 0.000 2.058 26 E HA -0.194 4.168 4.350 0.020 0.000 0.194 26 E C 1.999 178.632 176.600 0.055 0.000 0.997 26 E CA 1.419 57.877 56.400 0.097 0.000 0.801 26 E CB 0.147 29.968 29.700 0.201 0.000 0.746 26 E HN 0.137 nan 8.360 nan 0.000 0.450 27 V N 0.748 120.597 119.914 -0.110 0.000 2.270 27 V HA -0.237 3.895 4.120 0.020 0.000 0.245 27 V C 2.300 178.324 176.094 -0.117 0.000 1.043 27 V CA 1.283 63.413 62.300 -0.284 0.000 1.014 27 V CB -0.396 31.102 31.823 -0.542 0.000 0.645 27 V HN 0.285 nan 8.190 nan 0.000 0.447 28 L N 0.191 121.372 121.223 -0.071 0.000 2.353 28 L HA -0.115 4.237 4.340 0.020 0.000 0.220 28 L C 2.274 179.215 176.870 0.117 0.000 1.133 28 L CA 1.623 56.455 54.840 -0.014 0.000 0.798 28 L CB -0.942 41.130 42.059 0.022 0.000 0.922 28 L HN 0.314 nan 8.230 nan 0.000 0.445 29 K N -0.349 120.104 120.400 0.088 0.000 2.155 29 K HA -0.119 4.213 4.320 0.020 0.000 0.203 29 K C 1.911 178.566 176.600 0.092 0.000 1.052 29 K CA 1.541 57.887 56.287 0.098 0.000 0.948 29 K CB 0.071 32.613 32.500 0.070 0.000 0.728 29 K HN 0.473 nan 8.250 nan 0.000 0.448 30 T N -1.582 113.016 114.554 0.073 0.000 3.085 30 T HA 0.005 4.367 4.350 0.020 0.000 0.263 30 T C 1.037 175.773 174.700 0.059 0.000 1.127 30 T CA 0.085 62.226 62.100 0.069 0.000 1.103 30 T CB -0.011 68.903 68.868 0.077 0.000 0.921 30 T HN 0.045 nan 8.240 nan 0.000 0.510 31 S N 1.876 117.613 115.700 0.061 0.000 2.568 31 S HA 0.199 4.681 4.470 0.020 0.000 0.282 31 S C 1.411 176.060 174.600 0.082 0.000 1.338 31 S CA 0.209 58.436 58.200 0.045 0.000 1.045 31 S CB 0.610 63.796 63.200 -0.023 0.000 0.873 31 S HN 0.651 nan 8.310 nan 0.000 0.516 32 T N 2.028 116.615 114.554 0.054 0.000 3.069 32 T HA 0.333 4.695 4.350 0.020 0.000 0.252 32 T C 0.446 175.185 174.700 0.066 0.000 1.053 32 T CA -0.345 61.789 62.100 0.056 0.000 0.964 32 T CB -0.148 68.741 68.868 0.035 0.000 1.005 32 T HN 0.431 nan 8.240 nan 0.000 0.532 33 I N 3.359 123.976 120.570 0.078 0.000 2.352 33 I HA 0.295 4.477 4.170 0.020 0.000 0.290 33 I C 0.215 176.458 176.117 0.211 0.000 1.036 33 I CA -1.126 60.225 61.300 0.087 0.000 1.336 33 I CB 0.508 38.519 38.000 0.018 0.000 1.407 33 I HN 0.213 nan 8.210 nan 0.000 0.497 34 D N 8.354 128.836 120.400 0.137 0.000 2.434 34 D HA 0.108 4.760 4.640 0.020 0.000 0.252 34 D C -0.080 176.328 176.300 0.180 0.000 1.185 34 D CA 0.926 54.996 54.000 0.117 0.000 0.886 34 D CB 0.342 41.174 40.800 0.054 0.000 1.148 34 D HN 0.638 nan 8.370 nan 0.000 0.483 35 H N 1.041 120.116 119.070 0.008 0.000 2.932 35 H HA 0.476 5.040 4.556 0.015 0.000 0.307 35 H C -1.505 173.827 175.328 0.007 0.000 1.391 35 H CA -1.048 55.005 56.048 0.008 0.000 1.130 35 H CB 0.723 30.488 29.762 0.005 0.000 1.836 35 H HN 0.448 nan 8.280 nan 0.000 0.522 36 E N 1.386 121.561 120.200 -0.041 0.000 2.256 36 E HA 0.436 4.798 4.350 0.020 0.000 0.268 36 E C -1.725 174.904 176.600 0.048 0.000 0.877 36 E CA -0.991 55.360 56.400 -0.081 0.000 0.757 36 E CB 2.395 32.083 29.700 -0.019 0.000 1.183 36 E HN 0.414 nan 8.360 nan 0.000 0.418 37 L N 6.076 127.312 121.223 0.022 0.000 2.287 37 L HA 0.533 4.885 4.340 0.020 0.000 0.287 37 L C -1.432 175.414 176.870 -0.041 0.000 1.022 37 L CA -0.319 54.544 54.840 0.038 0.000 0.814 37 L CB 1.025 43.127 42.059 0.072 0.000 1.217 37 L HN 0.617 nan 8.230 nan 0.000 0.420 38 I N 6.449 126.955 120.570 -0.107 0.000 2.354 38 I HA 0.386 4.568 4.170 0.020 0.000 0.292 38 I C -0.521 175.465 176.117 -0.218 0.000 0.989 38 I CA -0.423 60.759 61.300 -0.195 0.000 1.188 38 I CB 1.492 39.255 38.000 -0.394 0.000 1.342 38 I HN 0.512 nan 8.210 nan 0.000 0.457 39 I N 7.337 127.812 120.570 -0.158 0.000 2.362 39 I HA 0.408 4.590 4.170 0.020 0.000 0.289 39 I C -0.519 175.519 176.117 -0.132 0.000 0.994 39 I CA -0.464 60.756 61.300 -0.133 0.000 1.158 39 I CB 1.268 39.223 38.000 -0.075 0.000 1.315 39 I HN 0.310 nan 8.210 nan 0.000 0.451 40 L N 6.075 127.204 121.223 -0.156 0.000 2.334 40 L HA 0.555 4.906 4.340 0.020 0.000 0.273 40 L C 0.907 177.733 176.870 -0.073 0.000 1.013 40 L CA -0.923 53.846 54.840 -0.119 0.000 0.816 40 L CB 1.976 43.925 42.059 -0.184 0.000 1.278 40 L HN 0.558 nan 8.230 nan 0.000 0.431 41 R N 1.020 121.498 120.500 -0.036 0.000 2.312 41 R HA 0.157 4.508 4.340 0.020 0.000 0.205 41 R C -0.683 175.605 176.300 -0.020 0.000 0.904 41 R CA 0.083 56.167 56.100 -0.026 0.000 1.052 41 R CB -0.188 30.105 30.300 -0.011 0.000 1.014 41 R HN 0.846 nan 8.270 nan 0.000 0.503 42 D N -3.619 116.771 120.400 -0.017 0.000 2.599 42 D HA 0.238 4.890 4.640 0.020 0.000 0.252 42 D C 0.872 177.165 176.300 -0.012 0.000 1.232 42 D CA -0.570 53.424 54.000 -0.011 0.000 0.819 42 D CB 0.277 41.079 40.800 0.003 0.000 1.401 42 D HN -0.154 nan 8.370 nan 0.000 0.429 43 G N -0.287 108.508 108.800 -0.009 0.000 2.450 43 G HA2 -0.176 3.796 3.960 0.020 0.000 0.220 43 G HA3 -0.176 3.796 3.960 0.020 0.000 0.220 43 G C 1.226 176.129 174.900 0.005 0.000 1.130 43 G CA 0.633 45.728 45.100 -0.007 0.000 0.760 43 G HN 0.441 nan 8.290 nan 0.000 0.557 44 L N 0.384 121.616 121.223 0.016 0.000 2.109 44 L HA 0.047 4.399 4.340 0.020 0.000 0.207 44 L C 3.365 180.266 176.870 0.050 0.000 1.086 44 L CA 0.818 55.677 54.840 0.031 0.000 0.760 44 L CB -0.363 41.716 42.059 0.033 0.000 0.910 44 L HN 0.293 nan 8.230 nan 0.000 0.437 45 A N 0.354 123.205 122.820 0.051 0.000 1.972 45 A HA 0.029 4.361 4.320 0.020 0.000 0.219 45 A C 1.641 179.240 177.584 0.025 0.000 1.169 45 A CA 1.106 53.192 52.037 0.082 0.000 0.635 45 A CB -0.566 18.476 19.000 0.070 0.000 0.810 45 A HN 0.355 nan 8.150 nan 0.000 0.446 49 F N 1.949 121.793 119.950 -0.175 0.000 2.113 49 F HA 0.046 4.585 4.527 0.020 0.000 0.297 49 F C 1.743 177.442 175.800 -0.168 0.000 1.103 49 F CA 2.296 60.031 58.000 -0.442 0.000 1.248 49 F CB -0.207 38.313 39.000 -0.800 0.000 0.999 49 F HN 0.171 nan 8.300 nan 0.000 0.475 50 L N -0.120 121.005 121.223 -0.163 0.000 2.131 50 L HA -0.195 4.157 4.340 0.020 0.000 0.210 50 L C 2.048 178.807 176.870 -0.185 0.000 1.092 50 L CA 1.290 56.008 54.840 -0.202 0.000 0.759 50 L CB -0.672 41.369 42.059 -0.031 0.000 0.903 50 L HN 0.249 nan 8.230 nan 0.000 0.435 51 Q N -0.306 119.430 119.800 -0.107 0.000 2.403 51 Q HA 0.016 4.367 4.340 0.020 0.000 0.203 51 Q C -0.223 175.737 176.000 -0.068 0.000 0.932 51 Q CA -0.120 55.643 55.803 -0.067 0.000 0.945 51 Q CB 0.397 29.123 28.738 -0.020 0.000 1.045 51 Q HN 0.379 nan 8.270 nan 0.000 0.511 52 Q N 0.675 120.408 119.800 -0.112 0.000 2.460 52 Q HA -0.225 4.127 4.340 0.020 0.000 0.311 52 Q C -0.800 175.215 176.000 0.025 0.000 1.396 52 Q CA 0.492 56.256 55.803 -0.065 0.000 0.838 52 Q CB -1.440 27.239 28.738 -0.098 0.000 1.140 52 Q HN 0.471 nan 8.270 nan 0.000 0.415 53 Q N -0.959 118.896 119.800 0.091 0.000 2.252 53 Q HA 0.699 5.051 4.340 0.020 0.000 0.256 53 Q C 1.107 177.158 176.000 0.086 0.000 1.020 53 Q CA -0.454 55.395 55.803 0.077 0.000 0.913 53 Q CB 1.371 30.152 28.738 0.072 0.000 1.286 53 Q HN 0.358 nan 8.270 nan 0.000 0.480 54 G N 1.405 110.215 108.800 0.018 0.000 2.614 54 G HA2 -0.441 3.531 3.960 0.020 0.000 0.303 54 G HA3 -0.441 3.531 3.960 0.020 0.000 0.303 54 G C 0.620 175.441 174.900 -0.131 0.000 1.270 54 G CA 0.865 45.931 45.100 -0.056 0.000 0.988 54 G HN 0.910 nan 8.290 nan 0.000 0.551 55 E N -0.363 119.650 120.200 -0.311 0.000 2.409 55 E HA 0.021 4.383 4.350 0.020 0.000 0.198 55 E C 1.741 178.175 176.600 -0.277 0.000 1.024 55 E CA 1.477 57.682 56.400 -0.325 0.000 0.861 55 E CB -0.235 29.217 29.700 -0.413 0.000 0.788 55 E HN 0.743 nan 8.360 nan 0.000 0.521 56 Y N 1.498 121.831 120.300 0.055 0.000 2.462 56 Y HA 0.124 4.685 4.550 0.020 0.000 0.293 56 Y C 0.723 176.599 175.900 -0.040 0.000 1.195 56 Y CA -0.409 57.720 58.100 0.048 0.000 1.276 56 Y CB -0.030 38.483 38.460 0.088 0.000 1.082 56 Y HN 0.101 nan 8.280 nan 0.000 0.514 57 E N 1.484 121.718 120.200 0.056 0.000 2.414 57 E HA -0.094 4.268 4.350 0.020 0.000 0.263 57 E C 0.117 176.724 176.600 0.012 0.000 1.000 57 E CA 0.386 56.795 56.400 0.016 0.000 0.914 57 E CB 0.072 29.771 29.700 -0.002 0.000 0.948 57 E HN 0.532 nan 8.360 nan 0.000 0.444 58 N N 1.453 120.146 118.700 -0.012 0.000 2.778 58 N HA -0.195 4.557 4.740 0.020 0.000 0.249 58 N C -1.107 174.398 175.510 -0.008 0.000 1.069 58 N CA 0.689 53.731 53.050 -0.013 0.000 0.831 58 N CB -0.713 37.774 38.487 -0.001 0.000 1.142 58 N HN 0.218 nan 8.380 nan 0.000 0.573 59 S N 1.349 117.038 115.700 -0.018 0.000 2.481 59 S HA 0.248 4.730 4.470 0.020 0.000 0.276 59 S C -2.059 172.482 174.600 -0.098 0.000 1.247 59 S CA -0.787 57.414 58.200 0.001 0.000 1.053 59 S CB 0.902 64.142 63.200 0.066 0.000 0.925 59 S HN 0.030 nan 8.310 nan 0.000 0.491 60 P HA 0.128 nan 4.420 nan 0.000 0.264 60 P C -0.085 177.193 177.300 -0.035 0.000 1.183 60 P CA -0.186 62.906 63.100 -0.013 0.000 0.763 60 P CB 0.464 32.187 31.700 0.038 0.000 0.807 61 R N 4.605 125.067 120.500 -0.064 0.000 2.694 61 R HA 0.205 4.557 4.340 0.020 0.000 0.268 61 R C -1.838 174.496 176.300 0.056 0.000 1.061 61 R CA -1.367 54.700 56.100 -0.055 0.000 1.133 61 R CB -0.907 29.360 30.300 -0.055 0.000 1.020 61 R HN 0.424 nan 8.270 nan 0.000 0.475 62 P HA 0.115 nan 4.420 nan 0.000 0.274 62 P C -0.818 176.513 177.300 0.052 0.000 1.237 62 P CA -0.183 62.984 63.100 0.113 0.000 0.793 62 P CB 0.789 32.568 31.700 0.130 0.000 0.977 63 N N -0.154 118.571 118.700 0.043 0.000 2.282 63 N HA 0.190 4.941 4.740 0.020 0.000 0.185 63 N C -0.252 175.267 175.510 0.016 0.000 1.099 63 N CA 0.120 53.189 53.050 0.032 0.000 0.878 63 N CB 0.119 38.630 38.487 0.041 0.000 0.993 63 N HN 0.233 nan 8.380 nan 0.000 0.481 64 L N 0.558 121.775 121.223 -0.010 0.000 2.526 64 L HA 0.517 4.869 4.340 0.020 0.000 0.263 64 L C -2.002 174.808 176.870 -0.099 0.000 0.943 64 L CA -0.528 54.267 54.840 -0.074 0.000 0.859 64 L CB 1.642 43.659 42.059 -0.070 0.000 1.313 64 L HN -0.111 nan 8.230 nan 0.000 0.406 65 I N 5.519 125.997 120.570 -0.153 0.000 2.436 65 I HA 0.441 4.623 4.170 0.020 0.000 0.289 65 I C -0.942 175.055 176.117 -0.200 0.000 1.010 65 I CA -0.633 60.582 61.300 -0.143 0.000 1.098 65 I CB 1.847 39.784 38.000 -0.104 0.000 1.266 65 I HN 0.423 nan 8.210 nan 0.000 0.434 66 L N 7.025 128.141 121.223 -0.177 0.000 2.280 66 L HA 0.543 4.895 4.340 0.020 0.000 0.287 66 L C -0.944 175.831 176.870 -0.160 0.000 1.023 66 L CA -0.666 54.062 54.840 -0.187 0.000 0.819 66 L CB 1.697 43.659 42.059 -0.162 0.000 1.212 66 L HN 0.392 nan 8.230 nan 0.000 0.420 67 L N 3.526 124.648 121.223 -0.169 0.000 2.381 67 L HA 0.508 4.860 4.340 0.020 0.000 0.274 67 L C -0.693 176.085 176.870 -0.152 0.000 0.988 67 L CA -0.125 54.628 54.840 -0.145 0.000 0.824 67 L CB 1.859 43.840 42.059 -0.131 0.000 1.263 67 L HN 0.405 nan 8.230 nan 0.000 0.410 68 D N 4.106 124.433 120.400 -0.122 0.000 2.264 68 D HA 0.200 4.852 4.640 0.020 0.000 0.250 68 D C 1.004 177.248 176.300 -0.092 0.000 1.113 68 D CA -0.110 53.822 54.000 -0.114 0.000 0.871 68 D CB 1.478 42.228 40.800 -0.083 0.000 1.167 68 D HN 0.702 nan 8.370 nan 0.000 0.447 69 L N 2.872 124.039 121.223 -0.093 0.000 2.291 69 L HA -0.039 4.313 4.340 0.020 0.000 0.214 69 L C 0.678 177.531 176.870 -0.028 0.000 1.120 69 L CA 0.593 55.401 54.840 -0.053 0.000 0.799 69 L CB -0.173 41.869 42.059 -0.028 0.000 0.925 69 L HN 0.253 nan 8.230 nan 0.000 0.446 70 N N 1.417 120.100 118.700 -0.027 0.000 2.462 70 N HA 0.501 5.252 4.740 0.020 0.000 0.242 70 N C -0.833 174.665 175.510 -0.019 0.000 1.010 70 N CA 0.135 53.176 53.050 -0.014 0.000 0.939 70 N CB 1.794 40.278 38.487 -0.005 0.000 1.127 70 N HN 0.081 nan 8.380 nan 0.000 0.509 71 L N 2.426 123.640 121.223 -0.016 0.000 2.424 71 L HA 0.596 4.948 4.340 0.020 0.000 0.258 71 L C -2.301 174.564 176.870 -0.009 0.000 0.995 71 L CA -1.717 53.113 54.840 -0.016 0.000 0.821 71 L CB 2.915 44.961 42.059 -0.023 0.000 1.383 71 L HN 0.246 nan 8.230 nan 0.000 0.410 72 P HA 0.358 nan 4.420 nan 0.000 0.280 72 P C -0.564 176.736 177.300 0.000 0.000 1.272 72 P CA -0.232 62.867 63.100 -0.002 0.000 0.819 72 P CB 1.594 33.293 31.700 -0.001 0.000 1.122 73 K N -1.936 118.466 120.400 0.004 0.000 5.503 73 K HA -0.211 4.121 4.320 0.020 0.000 0.447 73 K C 0.397 177.001 176.600 0.006 0.000 0.396 73 K CA 1.867 58.158 56.287 0.007 0.000 1.904 73 K CB -1.646 30.860 32.500 0.010 0.000 0.786 73 K HN 0.755 nan 8.250 nan 0.000 0.639 74 K N 1.567 121.969 120.400 0.003 0.000 2.565 74 K HA 0.139 4.471 4.320 0.020 0.000 0.251 74 K C -1.538 175.060 176.600 -0.003 0.000 0.956 74 K CA -0.474 55.814 56.287 0.002 0.000 0.809 74 K CB 1.671 34.173 32.500 0.004 0.000 1.267 74 K HN 0.059 nan 8.250 nan 0.000 0.438 75 D N 2.827 123.226 120.400 -0.002 0.000 2.533 75 D HA -0.023 4.629 4.640 0.020 0.000 0.236 75 D C 1.035 177.330 176.300 -0.009 0.000 1.137 75 D CA 0.943 54.941 54.000 -0.004 0.000 0.867 75 D CB 1.278 42.078 40.800 -0.000 0.000 1.170 75 D HN 0.801 nan 8.370 nan 0.000 0.474 76 G N 4.235 113.025 108.800 -0.016 0.000 2.448 76 G HA2 -0.259 3.713 3.960 0.020 0.000 0.219 76 G HA3 -0.259 3.713 3.960 0.020 0.000 0.219 76 G C 1.583 176.470 174.900 -0.022 0.000 1.127 76 G CA 0.384 45.468 45.100 -0.027 0.000 0.766 76 G HN 0.533 nan 8.290 nan 0.000 0.552 77 R N 0.150 120.644 120.500 -0.010 0.000 2.115 77 R HA 0.022 4.374 4.340 0.020 0.000 0.230 77 R C 2.394 178.693 176.300 -0.002 0.000 1.111 77 R CA 1.216 57.316 56.100 -0.001 0.000 0.976 77 R CB -0.172 30.133 30.300 0.009 0.000 0.870 77 R HN 0.434 nan 8.270 nan 0.000 0.445 78 E N 0.165 120.364 120.200 -0.002 0.000 2.072 78 E HA -0.108 4.254 4.350 0.020 0.000 0.190 78 E C 2.046 178.644 176.600 -0.002 0.000 0.982 78 E CA 0.970 57.370 56.400 0.000 0.000 0.803 78 E CB 0.122 29.823 29.700 0.001 0.000 0.755 78 E HN 0.054 nan 8.360 nan 0.000 0.453 79 V N 1.697 121.607 119.914 -0.007 0.000 2.287 79 V HA -0.272 3.860 4.120 0.020 0.000 0.248 79 V C 2.366 178.453 176.094 -0.012 0.000 1.053 79 V CA 1.636 63.929 62.300 -0.011 0.000 1.027 79 V CB -0.467 31.344 31.823 -0.020 0.000 0.646 79 V HN 0.266 nan 8.190 nan 0.000 0.447 80 L N 1.026 122.238 121.223 -0.018 0.000 2.012 80 L HA -0.150 4.202 4.340 0.020 0.000 0.210 80 L C 2.420 179.290 176.870 0.001 0.000 1.073 80 L CA 2.569 57.399 54.840 -0.017 0.000 0.748 80 L CB -1.086 40.959 42.059 -0.023 0.000 0.891 80 L HN 0.226 nan 8.230 nan 0.000 0.431 81 A N -0.774 122.049 122.820 0.005 0.000 1.902 81 A HA -0.169 4.163 4.320 0.020 0.000 0.217 81 A C 2.090 179.683 177.584 0.016 0.000 1.181 81 A CA 1.619 53.665 52.037 0.015 0.000 0.623 81 A CB -0.593 18.414 19.000 0.012 0.000 0.818 81 A HN 0.590 nan 8.150 nan 0.000 0.443 82 E N 0.168 120.373 120.200 0.009 0.000 2.085 82 E HA -0.181 4.181 4.350 0.020 0.000 0.194 82 E C 2.019 178.623 176.600 0.007 0.000 0.994 82 E CA 1.312 57.717 56.400 0.007 0.000 0.801 82 E CB -0.506 29.196 29.700 0.004 0.000 0.743 82 E HN 0.749 nan 8.360 nan 0.000 0.453 83 I N 1.114 121.687 120.570 0.004 0.000 2.163 83 I HA -0.225 3.957 4.170 0.020 0.000 0.240 83 I C 2.167 178.289 176.117 0.009 0.000 1.081 83 I CA 1.064 62.365 61.300 0.002 0.000 1.353 83 I CB -0.219 37.777 38.000 -0.006 0.000 1.054 83 I HN -0.074 nan 8.210 nan 0.000 0.407 84 K N 0.714 121.128 120.400 0.023 0.000 2.439 84 K HA -0.079 4.253 4.320 0.020 0.000 0.197 84 K C 1.716 178.345 176.600 0.049 0.000 1.041 84 K CA 0.919 57.233 56.287 0.044 0.000 0.970 84 K CB -0.112 32.441 32.500 0.089 0.000 0.773 84 K HN 0.526 nan 8.250 nan 0.000 0.479 85 Q N -0.159 119.664 119.800 0.038 0.000 2.352 85 Q HA 0.058 4.409 4.340 0.020 0.000 0.212 85 Q C 0.277 176.288 176.000 0.019 0.000 0.888 85 Q CA -0.223 55.601 55.803 0.035 0.000 0.934 85 Q CB 0.459 29.217 28.738 0.033 0.000 1.093 85 Q HN 0.132 nan 8.270 nan 0.000 0.523 86 N N 1.439 120.145 118.700 0.011 0.000 2.422 86 N HA 0.070 4.821 4.740 0.020 0.000 0.264 86 N C -2.190 173.319 175.510 -0.002 0.000 1.063 86 N CA -1.628 51.423 53.050 0.002 0.000 0.959 86 N CB 1.485 39.971 38.487 -0.002 0.000 1.087 86 N HN -0.149 nan 8.380 nan 0.000 0.483 87 P HA -0.049 nan 4.420 nan 0.000 0.220 87 P C 0.159 177.454 177.300 -0.010 0.000 1.148 87 P CA 1.144 64.240 63.100 -0.006 0.000 0.803 87 P CB 0.330 32.027 31.700 -0.004 0.000 0.782 88 D N -2.030 118.363 120.400 -0.012 0.000 2.358 88 D HA 0.139 4.791 4.640 0.020 0.000 0.224 88 D C 0.983 177.272 176.300 -0.019 0.000 1.123 88 D CA 0.382 54.372 54.000 -0.016 0.000 0.833 88 D CB -0.175 40.613 40.800 -0.020 0.000 0.946 88 D HN 0.058 nan 8.370 nan 0.000 0.505 89 L N -0.866 120.348 121.223 -0.015 0.000 3.617 89 L HA 0.094 4.446 4.340 0.020 0.000 0.336 89 L C 1.903 178.767 176.870 -0.010 0.000 1.141 89 L CA -0.106 54.725 54.840 -0.015 0.000 1.225 89 L CB 0.123 42.173 42.059 -0.016 0.000 1.725 89 L HN -0.069 nan 8.230 nan 0.000 0.621 90 K N 1.884 122.278 120.400 -0.009 0.000 2.280 90 K HA -0.159 4.173 4.320 0.020 0.000 0.202 90 K C 1.918 178.509 176.600 -0.014 0.000 1.047 90 K CA 1.599 57.880 56.287 -0.011 0.000 0.942 90 K CB -0.230 32.260 32.500 -0.017 0.000 0.739 90 K HN 0.407 nan 8.250 nan 0.000 0.457 91 R N 1.244 121.737 120.500 -0.011 0.000 2.189 91 R HA 0.077 4.429 4.340 0.020 0.000 0.218 91 R C 0.580 176.884 176.300 0.007 0.000 1.074 91 R CA 0.319 56.418 56.100 -0.003 0.000 0.991 91 R CB -0.591 29.709 30.300 -0.001 0.000 0.883 91 R HN 0.129 nan 8.270 nan 0.000 0.457 92 I N 3.671 124.241 120.570 -0.000 0.000 2.587 92 I HA 0.095 4.277 4.170 0.020 0.000 0.284 92 I C -2.035 174.070 176.117 -0.020 0.000 1.134 92 I CA -2.138 59.160 61.300 -0.004 0.000 1.410 92 I CB 0.584 38.579 38.000 -0.009 0.000 1.392 92 I HN -0.085 nan 8.210 nan 0.000 0.545 93 P HA 0.060 nan 4.420 nan 0.000 0.267 93 P C -0.825 176.353 177.300 -0.203 0.000 1.205 93 P CA 0.070 63.117 63.100 -0.090 0.000 0.765 93 P CB 0.655 32.316 31.700 -0.065 0.000 0.828 94 V N 5.338 125.122 119.914 -0.215 0.000 2.444 94 V HA 0.243 4.375 4.120 0.020 0.000 0.294 94 V C -0.046 175.858 176.094 -0.316 0.000 1.022 94 V CA -0.585 61.577 62.300 -0.230 0.000 0.850 94 V CB 2.194 33.937 31.823 -0.133 0.000 0.992 94 V HN 0.177 nan 8.190 nan 0.000 0.426 95 V N 6.045 125.729 119.914 -0.383 0.000 2.313 95 V HA 0.336 4.468 4.120 0.020 0.000 0.278 95 V C 0.117 176.041 176.094 -0.283 0.000 1.017 95 V CA -0.592 61.479 62.300 -0.382 0.000 0.823 95 V CB 1.714 33.227 31.823 -0.517 0.000 1.010 95 V HN 0.607 nan 8.190 nan 0.000 0.443 96 V N 6.571 126.317 119.914 -0.281 0.000 2.555 96 V HA 0.277 4.409 4.120 0.020 0.000 0.286 96 V C -0.095 175.771 176.094 -0.379 0.000 1.044 96 V CA -0.116 61.977 62.300 -0.345 0.000 1.026 96 V CB 1.413 32.957 31.823 -0.465 0.000 0.981 96 V HN 0.624 nan 8.190 nan 0.000 0.480 97 L N 6.092 127.131 121.223 -0.307 0.000 2.427 97 L HA 0.710 5.062 4.340 0.020 0.000 0.264 97 L C -0.393 176.344 176.870 -0.223 0.000 0.989 97 L CA 0.627 55.324 54.840 -0.239 0.000 0.865 97 L CB 1.611 43.574 42.059 -0.160 0.000 1.209 97 L HN 0.756 nan 8.230 nan 0.000 0.430 98 T N 1.262 115.662 114.554 -0.255 0.000 2.864 98 T HA 0.358 4.720 4.350 0.020 0.000 0.299 98 T C 0.865 175.532 174.700 -0.056 0.000 1.166 98 T CA 0.197 62.201 62.100 -0.159 0.000 1.007 98 T CB 1.639 70.388 68.868 -0.198 0.000 1.219 98 T HN 0.544 nan 8.240 nan 0.000 0.506 99 T N 1.407 115.962 114.554 0.002 0.000 2.737 99 T HA 0.046 4.408 4.350 0.020 0.000 0.265 99 T C 1.159 175.959 174.700 0.167 0.000 1.038 99 T CA 1.089 63.224 62.100 0.059 0.000 1.144 99 T CB -0.241 68.657 68.868 0.050 0.000 0.866 99 T HN 0.556 nan 8.240 nan 0.000 0.434 100 S N 1.774 117.581 115.700 0.177 0.000 2.549 100 S HA -0.016 4.466 4.470 0.020 0.000 0.286 100 S C 0.645 175.480 174.600 0.391 0.000 1.314 100 S CA -0.533 57.814 58.200 0.245 0.000 1.062 100 S CB 0.094 63.390 63.200 0.160 0.000 0.865 100 S HN 0.667 nan 8.310 nan 0.000 0.498 101 H N 3.193 122.346 119.070 0.138 0.000 2.885 101 H HA 0.265 4.833 4.556 0.020 0.000 0.254 101 H C 0.100 175.443 175.328 0.025 0.000 1.185 101 H CA -0.654 55.468 56.048 0.122 0.000 1.029 101 H CB -0.982 28.846 29.762 0.110 0.000 1.743 101 H HN 0.567 nan 8.280 nan 0.000 0.632 102 N N 2.729 121.315 118.700 -0.191 0.000 2.440 102 N HA -0.083 4.669 4.740 0.020 0.000 0.265 102 N C 0.648 176.080 175.510 -0.129 0.000 1.239 102 N CA 0.287 53.222 53.050 -0.192 0.000 0.909 102 N CB 0.929 39.343 38.487 -0.122 0.000 1.066 102 N HN 0.427 nan 8.380 nan 0.000 0.474 103 E N 2.503 122.634 120.200 -0.114 0.000 2.147 103 E HA -0.230 4.131 4.350 0.020 0.000 0.199 103 E C 0.452 176.998 176.600 -0.091 0.000 1.005 103 E CA 1.350 57.692 56.400 -0.096 0.000 0.810 103 E CB 0.160 29.820 29.700 -0.067 0.000 0.736 103 E HN 0.668 nan 8.360 nan 0.000 0.460 104 D N 0.636 120.993 120.400 -0.073 0.000 2.183 104 D HA -0.109 4.542 4.640 0.020 0.000 0.203 104 D C 1.382 177.652 176.300 -0.051 0.000 0.969 104 D CA 0.786 54.755 54.000 -0.052 0.000 0.842 104 D CB -0.099 40.678 40.800 -0.039 0.000 0.957 104 D HN 0.173 nan 8.370 nan 0.000 0.484 105 D N 0.448 120.811 120.400 -0.060 0.000 2.149 105 D HA -0.068 4.584 4.640 0.020 0.000 0.201 105 D C 2.366 178.598 176.300 -0.113 0.000 0.972 105 D CA 0.307 54.288 54.000 -0.031 0.000 0.835 105 D CB 0.056 40.873 40.800 0.028 0.000 0.966 105 D HN 0.071 nan 8.370 nan 0.000 0.476 106 V N 1.611 121.346 119.914 -0.299 0.000 2.261 106 V HA -0.212 3.920 4.120 0.020 0.000 0.246 106 V C 2.604 178.626 176.094 -0.119 0.000 1.047 106 V CA 1.112 63.069 62.300 -0.571 0.000 1.015 106 V CB -0.380 31.136 31.823 -0.513 0.000 0.642 106 V HN 0.150 nan 8.190 nan 0.000 0.446 107 I N 0.575 121.120 120.570 -0.042 0.000 2.163 107 I HA -0.295 3.887 4.170 0.020 0.000 0.243 107 I C 2.688 178.832 176.117 0.045 0.000 1.085 107 I CA 1.658 62.978 61.300 0.034 0.000 1.347 107 I CB -0.629 37.364 38.000 -0.011 0.000 1.044 107 I HN 0.311 nan 8.210 nan 0.000 0.408 108 A N -0.067 122.757 122.820 0.007 0.000 1.940 108 A HA -0.211 4.121 4.320 0.020 0.000 0.219 108 A C 2.481 180.075 177.584 0.017 0.000 1.176 108 A CA 2.285 54.328 52.037 0.009 0.000 0.631 108 A CB -0.683 18.320 19.000 0.005 0.000 0.814 108 A HN 0.404 nan 8.150 nan 0.000 0.446 109 S N -1.619 114.093 115.700 0.019 0.000 2.368 109 S HA -0.116 4.366 4.470 0.020 0.000 0.224 109 S C 1.786 176.355 174.600 -0.051 0.000 1.029 109 S CA 1.375 59.574 58.200 -0.003 0.000 0.988 109 S CB -0.540 62.705 63.200 0.075 0.000 0.838 109 S HN 0.690 nan 8.310 nan 0.000 0.462 110 Y N 1.396 121.711 120.300 0.025 0.000 2.293 110 Y HA -0.070 4.491 4.550 0.019 0.000 0.291 110 Y C 2.544 178.407 175.900 -0.061 0.000 1.137 110 Y CA 1.063 59.170 58.100 0.012 0.000 1.202 110 Y CB -0.081 38.380 38.460 0.000 0.000 0.990 110 Y HN 0.178 nan 8.280 nan 0.000 0.537 111 E N 0.536 120.771 120.200 0.058 0.000 2.204 111 E HA -0.111 4.251 4.350 0.020 0.000 0.194 111 E C 1.371 177.875 176.600 -0.161 0.000 0.989 111 E CA 0.913 57.274 56.400 -0.066 0.000 0.824 111 E CB -0.303 29.377 29.700 -0.034 0.000 0.756 111 E HN 0.447 nan 8.360 nan 0.000 0.477 112 L N -0.670 120.508 121.223 -0.074 0.000 2.612 112 L HA 0.147 4.499 4.340 0.020 0.000 0.230 112 L C -0.180 176.716 176.870 0.043 0.000 1.140 112 L CA 0.261 55.079 54.840 -0.036 0.000 0.896 112 L CB -0.406 41.655 42.059 0.003 0.000 1.065 112 L HN 0.325 nan 8.230 nan 0.000 0.447 113 H N -2.661 116.443 119.070 0.057 0.000 2.931 113 H HA -0.131 4.437 4.556 0.020 0.000 0.290 113 H C 0.247 175.597 175.328 0.037 0.000 1.264 113 H CA 0.119 56.207 56.048 0.067 0.000 1.140 113 H CB -1.315 28.479 29.762 0.053 0.000 1.343 113 H HN 0.119 nan 8.280 nan 0.000 0.403 114 V N 0.730 120.685 119.914 0.068 0.000 2.740 114 V HA -0.044 4.088 4.120 0.020 0.000 0.303 114 V C 1.170 177.284 176.094 0.033 0.000 1.054 114 V CA 0.664 62.944 62.300 -0.033 0.000 1.106 114 V CB 0.987 32.697 31.823 -0.188 0.000 0.957 114 V HN 0.484 nan 8.190 nan 0.000 0.486 115 N N 3.398 122.120 118.700 0.037 0.000 2.188 115 N HA 0.031 4.782 4.740 0.020 0.000 0.184 115 N C 0.149 175.819 175.510 0.267 0.000 1.018 115 N CA 1.395 54.549 53.050 0.173 0.000 0.858 115 N CB -0.141 38.422 38.487 0.126 0.000 0.989 115 N HN 0.926 nan 8.380 nan 0.000 0.426 116 C N -3.713 115.645 119.300 0.096 0.000 3.284 116 C HA 0.546 5.018 4.460 0.020 0.000 0.338 116 C C -1.557 173.429 174.990 -0.006 0.000 1.237 116 C CA -1.786 57.348 59.018 0.193 0.000 1.276 116 C CB -0.081 27.887 27.740 0.379 0.000 1.601 116 C HN 0.284 nan 8.230 nan 0.000 0.494 117 Y N 1.610 121.875 120.300 -0.058 0.000 2.341 117 Y HA 0.795 5.357 4.550 0.020 0.000 0.338 117 Y C -1.153 174.774 175.900 0.043 0.000 0.965 117 Y CA -0.757 57.287 58.100 -0.094 0.000 1.108 117 Y CB 1.084 39.452 38.460 -0.153 0.000 1.180 117 Y HN 0.796 nan 8.280 nan 0.000 0.458 118 L N 4.934 126.101 121.223 -0.093 0.000 2.362 118 L HA 0.470 4.822 4.340 0.020 0.000 0.275 118 L C -0.247 176.584 176.870 -0.065 0.000 0.998 118 L CA -0.532 54.309 54.840 0.002 0.000 0.820 118 L CB 2.244 44.285 42.059 -0.030 0.000 1.270 118 L HN 0.598 nan 8.230 nan 0.000 0.415 119 T N 2.644 117.241 114.554 0.072 0.000 2.743 119 T HA 0.218 4.580 4.350 0.020 0.000 0.293 119 T C 0.113 174.809 174.700 -0.008 0.000 0.945 119 T CA -0.430 61.707 62.100 0.062 0.000 1.030 119 T CB 0.367 69.292 68.868 0.095 0.000 0.912 119 T HN 0.348 nan 8.240 nan 0.000 0.483 120 K N 3.177 123.560 120.400 -0.029 0.000 2.316 120 K HA 0.250 4.582 4.320 0.020 0.000 0.289 120 K C 0.446 177.031 176.600 -0.024 0.000 1.070 120 K CA -0.302 55.966 56.287 -0.031 0.000 0.928 120 K CB 0.435 32.911 32.500 -0.041 0.000 1.039 120 K HN 0.563 nan 8.250 nan 0.000 0.480 121 S N 3.029 118.717 115.700 -0.020 0.000 2.585 121 S HA 0.077 4.559 4.470 0.020 0.000 0.273 121 S C 1.217 175.813 174.600 -0.007 0.000 1.339 121 S CA -0.491 57.696 58.200 -0.020 0.000 1.028 121 S CB 0.737 63.930 63.200 -0.011 0.000 0.906 121 S HN 0.807 nan 8.310 nan 0.000 0.528 122 R N 3.101 123.597 120.500 -0.007 0.000 2.236 122 R HA 0.092 4.444 4.340 0.020 0.000 0.208 122 R C 0.582 176.887 176.300 0.007 0.000 1.036 122 R CA 0.308 56.409 56.100 0.002 0.000 1.001 122 R CB -0.356 29.946 30.300 0.003 0.000 0.896 122 R HN 0.521 nan 8.270 nan 0.000 0.464 123 N N 1.515 120.220 118.700 0.007 0.000 2.444 123 N HA 0.048 4.800 4.740 0.020 0.000 0.271 123 N C 0.636 176.161 175.510 0.026 0.000 1.069 123 N CA -0.150 52.908 53.050 0.013 0.000 0.965 123 N CB 1.231 39.723 38.487 0.009 0.000 1.092 123 N HN 0.177 nan 8.380 nan 0.000 0.476 124 L N 3.028 124.270 121.223 0.031 0.000 2.291 124 L HA -0.077 4.275 4.340 0.020 0.000 0.214 124 L C 1.788 178.710 176.870 0.087 0.000 1.120 124 L CA 0.770 55.645 54.840 0.058 0.000 0.799 124 L CB -0.125 41.964 42.059 0.050 0.000 0.925 124 L HN 0.426 nan 8.230 nan 0.000 0.446 125 K N 0.066 120.495 120.400 0.049 0.000 2.103 125 K HA -0.094 4.237 4.320 0.020 0.000 0.204 125 K C 1.658 178.314 176.600 0.094 0.000 1.052 125 K CA 0.961 57.275 56.287 0.045 0.000 0.945 125 K CB -0.286 32.212 32.500 -0.003 0.000 0.722 125 K HN 0.099 nan 8.250 nan 0.000 0.443 126 D N 0.119 120.557 120.400 0.064 0.000 2.097 126 D HA -0.138 4.514 4.640 0.020 0.000 0.195 126 D C 1.700 178.046 176.300 0.077 0.000 0.989 126 D CA 0.743 54.778 54.000 0.058 0.000 0.827 126 D CB -0.218 40.599 40.800 0.029 0.000 0.966 126 D HN -0.019 nan 8.370 nan 0.000 0.456 127 L N -0.158 121.110 121.223 0.076 0.000 2.083 127 L HA -0.073 4.279 4.340 0.020 0.000 0.209 127 L C 2.033 178.959 176.870 0.093 0.000 1.083 127 L CA 1.337 56.215 54.840 0.064 0.000 0.752 127 L CB -0.763 41.325 42.059 0.048 0.000 0.899 127 L HN -0.012 nan 8.230 nan 0.000 0.433 128 F N 0.395 120.345 119.950 0.000 0.000 2.126 128 F HA -0.167 4.367 4.527 0.011 0.000 0.299 128 F C 1.657 177.463 175.800 0.010 0.000 1.096 128 F CA 1.146 59.148 58.000 0.005 0.000 1.255 128 F CB -0.115 38.888 39.000 0.005 0.000 0.997 128 F HN -0.009 nan 8.300 nan 0.000 0.479 132 Q N 1.093 120.796 119.800 -0.162 0.000 2.119 132 Q HA -0.066 4.286 4.340 0.020 0.000 0.201 132 Q C 2.196 178.190 176.000 -0.011 0.000 0.972 132 Q CA 1.967 57.701 55.803 -0.114 0.000 0.847 132 Q CB -0.194 28.509 28.738 -0.058 0.000 0.903 132 Q HN 0.745 nan 8.270 nan 0.000 0.433 133 G N 0.842 109.655 108.800 0.021 0.000 2.402 133 G HA2 -0.210 3.762 3.960 0.020 0.000 0.216 133 G HA3 -0.210 3.762 3.960 0.020 0.000 0.216 133 G C 1.394 176.386 174.900 0.153 0.000 1.162 133 G CA 0.445 45.588 45.100 0.072 0.000 0.777 133 G HN 0.218 nan 8.290 nan 0.000 0.539 134 I N 0.278 120.938 120.570 0.150 0.000 2.226 134 I HA -0.143 4.039 4.170 0.020 0.000 0.245 134 I C 2.773 179.041 176.117 0.251 0.000 1.100 134 I CA 1.211 62.677 61.300 0.276 0.000 1.374 134 I CB -0.114 37.952 38.000 0.110 0.000 1.057 134 I HN 0.170 nan 8.210 nan 0.000 0.413 135 E N 1.193 121.446 120.200 0.087 0.000 2.028 135 E HA -0.214 4.148 4.350 0.020 0.000 0.191 135 E C 2.306 178.936 176.600 0.049 0.000 0.988 135 E CA 2.093 58.509 56.400 0.027 0.000 0.799 135 E CB -0.077 29.591 29.700 -0.053 0.000 0.755 135 E HN 0.501 nan 8.360 nan 0.000 0.447 136 S N -0.276 115.460 115.700 0.061 0.000 2.383 136 S HA -0.127 4.354 4.470 0.020 0.000 0.227 136 S C 2.059 176.698 174.600 0.066 0.000 1.026 136 S CA 0.952 59.184 58.200 0.053 0.000 0.981 136 S CB -0.632 62.602 63.200 0.058 0.000 0.818 136 S HN 0.290 nan 8.310 nan 0.000 0.472 137 F N 1.006 120.927 119.950 -0.048 0.000 2.074 137 F HA 0.229 4.766 4.527 0.017 0.000 0.290 137 F C 1.874 177.534 175.800 -0.233 0.000 1.118 137 F CA 0.611 58.504 58.000 -0.179 0.000 1.199 137 F CB -0.654 38.180 39.000 -0.278 0.000 1.012 137 F HN 0.168 nan 8.300 nan 0.000 0.472 138 W N -0.450 120.817 121.300 -0.054 0.000 2.418 138 W HA -0.051 4.619 4.660 0.017 0.000 0.292 138 W C 2.005 178.433 176.519 -0.152 0.000 1.213 138 W CA 0.524 57.782 57.345 -0.146 0.000 1.283 138 W CB -0.569 28.888 29.460 -0.004 0.000 1.119 138 W HN 0.040 nan 8.180 nan 0.000 0.542 139 L N -0.098 121.176 121.223 0.085 0.000 2.354 139 L HA 0.094 4.446 4.340 0.020 0.000 0.212 139 L C 1.702 178.544 176.870 -0.047 0.000 1.091 139 L CA 1.824 56.664 54.840 -0.001 0.000 0.828 139 L CB -0.363 41.661 42.059 -0.057 0.000 0.973 139 L HN -0.068 nan 8.230 nan 0.000 0.461 140 E N -2.327 117.832 120.200 -0.068 0.000 2.372 140 E HA 0.061 4.423 4.350 0.020 0.000 0.201 140 E C 1.334 177.862 176.600 -0.120 0.000 0.938 140 E CA 0.840 57.197 56.400 -0.072 0.000 0.944 140 E CB 0.481 30.156 29.700 -0.042 0.000 0.937 140 E HN 0.349 nan 8.360 nan 0.000 0.495 141 T N 0.553 114.974 114.554 -0.223 0.000 3.056 141 T HA 0.110 4.471 4.350 0.020 0.000 0.241 141 T C 0.918 175.378 174.700 -0.400 0.000 1.006 141 T CA -0.034 61.887 62.100 -0.299 0.000 1.115 141 T CB 0.462 69.115 68.868 -0.358 0.000 0.939 141 T HN -0.146 nan 8.240 nan 0.000 0.462 142 V N 2.923 122.488 119.914 -0.581 0.000 2.811 142 V HA 0.198 4.330 4.120 0.020 0.000 0.302 142 V C 0.432 176.394 176.094 -0.219 0.000 1.063 142 V CA 0.012 62.011 62.300 -0.502 0.000 1.088 142 V CB 1.126 32.563 31.823 -0.644 0.000 0.982 142 V HN 0.297 nan 8.190 nan 0.000 0.485 143 T N 6.474 120.938 114.554 -0.149 0.000 2.811 143 T HA 0.440 4.801 4.350 0.020 0.000 0.309 143 T C -0.071 174.618 174.700 -0.018 0.000 1.005 143 T CA -0.153 61.906 62.100 -0.068 0.000 0.955 143 T CB -0.221 68.615 68.868 -0.053 0.000 0.970 143 T HN 0.325 nan 8.240 nan 0.000 0.496 144 L N 6.291 127.521 121.223 0.011 0.000 2.397 144 L HA 0.356 4.708 4.340 0.020 0.000 0.271 144 L C -1.356 175.535 176.870 0.036 0.000 1.148 144 L CA -1.911 52.962 54.840 0.055 0.000 0.825 144 L CB 0.142 42.241 42.059 0.066 0.000 1.117 144 L HN 0.353 nan 8.230 nan 0.000 0.456 145 P HA 0.133 nan 4.420 nan 0.000 0.274 145 P C -0.804 176.509 177.300 0.021 0.000 1.231 145 P CA -0.538 62.578 63.100 0.027 0.000 0.790 145 P CB 0.983 32.700 31.700 0.029 0.000 0.951 146 A N 2.473 125.301 122.820 0.014 0.000 2.524 146 A HA 0.414 4.746 4.320 0.020 0.000 0.250 146 A C 0.854 178.444 177.584 0.010 0.000 1.078 146 A CA -0.049 51.995 52.037 0.012 0.000 0.761 146 A CB -0.644 18.360 19.000 0.007 0.000 1.012 146 A HN 0.711 nan 8.150 nan 0.000 0.500 147 A N 4.888 127.715 122.820 0.011 0.000 2.483 147 A HA 0.516 4.848 4.320 0.020 0.000 0.238 147 A C -1.698 175.883 177.584 -0.004 0.000 1.070 147 A CA -0.945 51.096 52.037 0.006 0.000 0.770 147 A CB -0.421 18.585 19.000 0.011 0.000 1.008 147 A HN 0.756 nan 8.150 nan 0.000 0.497 148 P HA 0.194 nan 4.420 nan 0.000 0.271 148 P C 0.447 177.732 177.300 -0.025 0.000 1.220 148 P CA 0.329 63.419 63.100 -0.017 0.000 0.768 148 P CB 0.747 32.435 31.700 -0.020 0.000 0.848 149 G N 0.000 108.787 108.800 -0.021 0.000 5.446 149 G HA2 0.000 3.972 3.960 0.020 0.000 0.244 149 G HA3 0.000 3.972 3.960 0.020 0.000 0.244 149 G CA 0.000 45.085 45.100 -0.024 0.000 0.502 149 G HN 0.000 nan 8.290 nan 0.000 0.925