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 3e8u_1_L DATA FIRST_RESID 1 DATA SEQUENCE DNVLTQSPPS LAVSLGQRAT IScKASYNGD SYLNWYQQKP GQPPKFLIYA DATA SEQUENCE ASNLESGIPA RFSGSGSGTD FNLNIHPVEE EDAATYYcQQ SNEDPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.317 176.300 0.028 0.000 2.045 1 D CA 0.000 54.014 54.000 0.023 0.000 0.868 1 D CB 0.000 40.816 40.800 0.026 0.000 0.688 2 N N 0.807 119.525 118.700 0.029 0.000 2.448 2 N HA 0.233 4.973 4.740 0.000 0.000 0.250 2 N C -1.079 174.451 175.510 0.034 0.000 1.136 2 N CA 0.015 53.084 53.050 0.031 0.000 0.953 2 N CB 0.329 38.831 38.487 0.025 0.000 1.251 2 N HN 0.134 nan 8.380 nan 0.000 0.502 3 V N 5.171 125.111 119.914 0.042 0.000 2.455 3 V HA 0.211 4.331 4.120 0.000 0.000 0.273 3 V C 0.581 176.708 176.094 0.055 0.000 1.045 3 V CA -0.499 61.831 62.300 0.050 0.000 0.976 3 V CB 0.770 32.624 31.823 0.051 0.000 0.993 3 V HN 0.422 nan 8.190 nan 0.000 0.475 4 L N 5.113 126.371 121.223 0.057 0.000 2.272 4 L HA 0.468 4.808 4.340 0.000 0.000 0.289 4 L C 0.206 177.127 176.870 0.084 0.000 1.032 4 L CA -0.114 54.761 54.840 0.058 0.000 0.810 4 L CB 1.400 43.472 42.059 0.021 0.000 1.205 4 L HN 0.565 nan 8.230 nan 0.000 0.422 5 T N 2.998 117.607 114.554 0.091 0.000 2.771 5 T HA 0.373 4.724 4.350 0.000 0.000 0.281 5 T C -0.241 174.530 174.700 0.119 0.000 0.982 5 T CA -0.522 61.637 62.100 0.098 0.000 0.978 5 T CB 1.550 70.469 68.868 0.085 0.000 0.930 5 T HN 0.486 nan 8.240 nan 0.000 0.447 6 Q N 1.698 121.575 119.800 0.127 0.000 2.266 6 Q HA 0.702 5.042 4.340 0.000 0.000 0.261 6 Q C -0.473 175.606 176.000 0.131 0.000 0.985 6 Q CA -0.836 55.062 55.803 0.158 0.000 0.873 6 Q CB 1.902 30.749 28.738 0.182 0.000 1.306 6 Q HN 0.797 nan 8.270 nan 0.000 0.447 7 S N 0.850 116.633 115.700 0.139 0.000 2.541 7 S HA 0.688 5.159 4.470 0.000 0.000 0.271 7 S C -2.845 171.811 174.600 0.094 0.000 1.133 7 S CA -1.358 56.903 58.200 0.102 0.000 0.876 7 S CB 2.035 65.284 63.200 0.081 0.000 1.105 7 S HN 0.334 nan 8.310 nan 0.000 0.470 8 P HA 0.351 nan 4.420 nan 0.000 0.275 8 P C -2.000 175.340 177.300 0.067 0.000 1.266 8 P CA -1.402 61.734 63.100 0.060 0.000 0.793 8 P CB -0.134 31.593 31.700 0.045 0.000 1.074 9 P HA -0.081 nan 4.420 nan 0.000 0.220 9 P C 0.312 177.642 177.300 0.049 0.000 1.148 9 P CA 1.377 64.508 63.100 0.052 0.000 0.803 9 P CB 0.050 31.776 31.700 0.043 0.000 0.782 10 S N -0.873 114.858 115.700 0.050 0.000 2.567 10 S HA 0.694 5.164 4.470 0.000 0.000 0.270 10 S C -0.993 173.638 174.600 0.052 0.000 1.152 10 S CA -0.927 57.306 58.200 0.055 0.000 0.835 10 S CB 1.544 64.773 63.200 0.049 0.000 1.115 10 S HN 0.153 nan 8.310 nan 0.000 0.459 11 L N -1.571 119.687 121.223 0.059 0.000 2.622 11 L HA 1.024 5.364 4.340 0.000 0.000 0.258 11 L C -1.296 175.610 176.870 0.061 0.000 0.996 11 L CA -1.264 53.606 54.840 0.050 0.000 0.858 11 L CB 1.394 43.474 42.059 0.035 0.000 1.449 11 L HN 1.117 nan 8.230 nan 0.000 0.411 12 A N 1.997 124.852 122.820 0.058 0.000 2.318 12 A HA 0.851 5.171 4.320 0.000 0.000 0.317 12 A C -0.952 176.663 177.584 0.052 0.000 1.159 12 A CA -0.601 51.480 52.037 0.073 0.000 0.799 12 A CB 1.690 20.745 19.000 0.093 0.000 1.194 12 A HN 0.582 nan 8.150 nan 0.000 0.479 13 V N 2.018 121.958 119.914 0.043 0.000 2.656 13 V HA 0.383 4.503 4.120 0.000 0.000 0.307 13 V C 0.367 176.468 176.094 0.011 0.000 1.051 13 V CA -0.639 61.672 62.300 0.018 0.000 0.893 13 V CB 2.097 33.916 31.823 -0.006 0.000 0.999 13 V HN 0.932 nan 8.190 nan 0.000 0.426 14 S N 4.492 120.196 115.700 0.005 0.000 2.549 14 S HA 0.376 4.846 4.470 0.000 0.000 0.283 14 S C 0.119 174.695 174.600 -0.041 0.000 1.320 14 S CA -0.442 57.749 58.200 -0.015 0.000 1.058 14 S CB 0.285 63.481 63.200 -0.006 0.000 0.882 14 S HN 0.527 nan 8.310 nan 0.000 0.498 15 L N 2.650 123.834 121.223 -0.066 0.000 2.678 15 L HA 0.058 4.398 4.340 0.000 0.000 0.285 15 L C 1.557 178.375 176.870 -0.087 0.000 1.233 15 L CA 0.958 55.746 54.840 -0.086 0.000 0.920 15 L CB -0.462 41.539 42.059 -0.096 0.000 1.176 15 L HN 1.105 nan 8.230 nan 0.000 0.495 16 G N 1.370 110.095 108.800 -0.125 0.000 2.195 16 G HA2 -0.193 3.767 3.960 0.000 0.000 0.246 16 G HA3 -0.193 3.767 3.960 0.000 0.000 0.246 16 G C 0.320 175.138 174.900 -0.137 0.000 0.984 16 G CA -0.294 44.710 45.100 -0.161 0.000 0.633 16 G HN 0.516 nan 8.290 nan 0.000 0.525 17 Q N -0.402 119.367 119.800 -0.053 0.000 2.199 17 Q HA 0.562 4.902 4.340 0.000 0.000 0.205 17 Q C 0.394 176.473 176.000 0.130 0.000 1.001 17 Q CA -0.736 55.109 55.803 0.070 0.000 1.019 17 Q CB 0.824 29.580 28.738 0.030 0.000 1.132 17 Q HN 0.452 nan 8.270 nan 0.000 0.530 18 R N -0.067 120.524 120.500 0.150 0.000 2.265 18 R HA 0.578 4.918 4.340 0.000 0.000 0.319 18 R C -1.179 175.105 176.300 -0.028 0.000 1.006 18 R CA -0.169 55.978 56.100 0.078 0.000 0.880 18 R CB 0.814 31.104 30.300 -0.017 0.000 1.077 18 R HN 0.615 nan 8.270 nan 0.000 0.454 19 A N 3.307 126.078 122.820 -0.083 0.000 2.290 19 A HA 0.463 4.783 4.320 0.000 0.000 0.310 19 A C -0.770 176.726 177.584 -0.147 0.000 1.202 19 A CA -0.407 51.561 52.037 -0.115 0.000 0.837 19 A CB 1.427 20.333 19.000 -0.158 0.000 1.139 19 A HN 0.713 nan 8.150 nan 0.000 0.509 20 T N 3.106 117.590 114.554 -0.116 0.000 2.840 20 T HA 0.550 4.900 4.350 0.000 0.000 0.287 20 T C -0.560 174.083 174.700 -0.094 0.000 0.991 20 T CA 0.083 62.112 62.100 -0.118 0.000 0.964 20 T CB 0.412 69.234 68.868 -0.077 0.000 0.954 20 T HN 0.463 nan 8.240 nan 0.000 0.438 21 I N 2.525 123.013 120.570 -0.137 0.000 2.465 21 I HA 0.510 4.680 4.170 0.000 0.000 0.291 21 I C 0.223 176.381 176.117 0.069 0.000 1.014 21 I CA -0.701 60.569 61.300 -0.051 0.000 1.093 21 I CB 2.029 39.956 38.000 -0.121 0.000 1.267 21 I HN 0.538 nan 8.210 nan 0.000 0.431 22 S N 5.482 121.295 115.700 0.188 0.000 2.509 22 S HA 0.572 5.042 4.470 0.000 0.000 0.297 22 S C -0.934 173.901 174.600 0.392 0.000 1.118 22 S CA -0.472 57.889 58.200 0.270 0.000 1.074 22 S CB 1.539 64.834 63.200 0.158 0.000 1.038 22 S HN 0.771 nan 8.310 nan 0.000 0.498 23 c N 5.082 123.949 118.600 0.445 0.000 2.364 23 c HA 0.673 5.244 4.570 0.000 0.000 0.324 23 c C -0.929 173.333 174.090 0.287 0.000 1.234 23 c CA -0.581 55.934 56.329 0.310 0.000 1.417 23 c CB -0.057 42.527 42.510 0.122 0.000 2.101 23 c HN 1.008 nan 8.230 nan 0.000 0.466 24 K N 4.371 124.888 120.400 0.196 0.000 2.323 24 K HA 0.700 5.020 4.320 0.000 0.000 0.259 24 K C -0.440 176.249 176.600 0.147 0.000 0.947 24 K CA -0.131 56.259 56.287 0.171 0.000 0.819 24 K CB 1.953 34.522 32.500 0.115 0.000 1.109 24 K HN 0.779 nan 8.250 nan 0.000 0.429 25 A N 1.175 124.100 122.820 0.175 0.000 2.306 25 A HA 0.231 4.551 4.320 0.000 0.000 0.314 25 A C 0.845 178.489 177.584 0.100 0.000 1.164 25 A CA -0.536 51.581 52.037 0.133 0.000 0.822 25 A CB 0.695 19.800 19.000 0.175 0.000 1.130 25 A HN 0.784 nan 8.150 nan 0.000 0.496 26 S N 0.703 116.448 115.700 0.075 0.000 2.660 26 S HA 0.177 4.647 4.470 0.000 0.000 0.223 26 S C -0.255 174.380 174.600 0.058 0.000 0.963 26 S CA 0.454 58.690 58.200 0.060 0.000 0.932 26 S CB -0.539 62.691 63.200 0.050 0.000 0.775 26 S HN 1.008 nan 8.310 nan 0.000 0.531 27 Y N 0.862 121.282 120.300 0.200 0.000 2.264 27 Y HA 0.284 4.834 4.550 0.000 0.000 0.315 27 Y C -0.273 175.735 175.900 0.180 0.000 1.262 27 Y CA -0.638 57.528 58.100 0.110 0.000 1.176 27 Y CB 0.338 38.739 38.460 -0.097 0.000 1.283 27 Y HN 0.155 nan 8.280 nan 0.000 0.405 28 N N 4.077 122.598 118.700 -0.298 0.000 2.725 28 N HA -0.169 4.571 4.740 0.000 0.000 0.251 28 N C 0.740 176.268 175.510 0.030 0.000 1.031 28 N CA 2.561 55.507 53.050 -0.174 0.000 0.720 28 N CB -1.098 37.286 38.487 -0.170 0.000 0.930 28 N HN 1.826 nan 8.380 nan 0.000 0.543 29 G N -1.415 107.411 108.800 0.043 0.000 2.199 29 G HA2 -0.254 3.706 3.960 0.000 0.000 0.254 29 G HA3 -0.254 3.706 3.960 0.000 0.000 0.254 29 G C -0.439 174.519 174.900 0.097 0.000 0.982 29 G CA 0.440 45.578 45.100 0.062 0.000 0.632 29 G HN 0.611 nan 8.290 nan 0.000 0.529 30 D N 0.274 120.774 120.400 0.167 0.000 2.457 30 D HA 0.573 5.213 4.640 0.000 0.000 0.240 30 D C -0.549 175.874 176.300 0.206 0.000 1.041 30 D CA -0.217 53.856 54.000 0.121 0.000 0.861 30 D CB 1.733 42.534 40.800 0.002 0.000 1.394 30 D HN 0.057 nan 8.370 nan 0.000 0.473 31 S N 0.940 116.715 115.700 0.126 0.000 2.438 31 S HA 0.214 4.684 4.470 0.000 0.000 0.293 31 S C -0.275 174.332 174.600 0.011 0.000 1.141 31 S CA -0.536 57.786 58.200 0.203 0.000 1.080 31 S CB 0.265 63.674 63.200 0.349 0.000 0.978 31 S HN 0.298 nan 8.310 nan 0.000 0.479 32 Y N 3.428 123.716 120.300 -0.019 0.000 2.667 32 Y HA 0.440 4.990 4.550 0.000 0.000 0.340 32 Y C -0.135 175.623 175.900 -0.238 0.000 1.303 32 Y CA -0.312 57.729 58.100 -0.098 0.000 1.769 32 Y CB -0.059 38.344 38.460 -0.095 0.000 1.804 32 Y HN 0.467 nan 8.280 nan 0.000 0.451 33 L N 2.579 123.644 121.223 -0.262 0.000 2.438 33 L HA 0.547 4.887 4.340 0.000 0.000 0.270 33 L C -1.481 175.180 176.870 -0.349 0.000 0.972 33 L CA -0.422 54.138 54.840 -0.467 0.000 0.831 33 L CB 1.238 42.687 42.059 -1.016 0.000 1.273 33 L HN 0.271 nan 8.230 nan 0.000 0.405 34 N N 3.206 121.711 118.700 -0.326 0.000 2.328 34 N HA 0.493 5.233 4.740 0.000 0.000 0.299 34 N C -1.847 173.485 175.510 -0.297 0.000 1.179 34 N CA -0.377 52.575 53.050 -0.163 0.000 0.793 34 N CB 1.812 40.323 38.487 0.041 0.000 1.366 34 N HN 0.468 nan 8.380 nan 0.000 0.493 35 W N 0.611 121.819 121.300 -0.153 0.000 2.702 35 W HA 0.476 5.136 4.660 0.000 0.000 0.331 35 W C -0.759 175.618 176.519 -0.236 0.000 1.049 35 W CA -0.502 56.821 57.345 -0.037 0.000 1.230 35 W CB 1.024 30.494 29.460 0.016 0.000 1.408 35 W HN 0.378 nan 8.180 nan 0.000 0.492 36 Y N 0.929 121.552 120.300 0.538 0.000 2.562 36 Y HA 0.413 4.963 4.550 0.000 0.000 0.343 36 Y C -0.101 176.017 175.900 0.363 0.000 1.025 36 Y CA -1.402 56.943 58.100 0.409 0.000 1.082 36 Y CB 2.028 40.707 38.460 0.365 0.000 1.264 36 Y HN 0.283 nan 8.280 nan 0.000 0.478 37 Q N 2.409 122.390 119.800 0.301 0.000 2.331 37 Q HA 0.373 4.714 4.340 0.000 0.000 0.267 37 Q C -1.587 174.425 176.000 0.019 0.000 1.006 37 Q CA -0.785 55.000 55.803 -0.030 0.000 0.818 37 Q CB 1.802 30.472 28.738 -0.113 0.000 1.276 37 Q HN 0.802 nan 8.270 nan 0.000 0.450 38 Q N 3.508 123.288 119.800 -0.033 0.000 2.321 38 Q HA 0.390 4.730 4.340 0.000 0.000 0.270 38 Q C -1.423 174.560 176.000 -0.028 0.000 1.032 38 Q CA -0.591 55.231 55.803 0.033 0.000 0.784 38 Q CB 1.630 30.461 28.738 0.155 0.000 1.264 38 Q HN 0.526 nan 8.270 nan 0.000 0.448 39 K N 3.779 124.171 120.400 -0.013 0.000 2.123 39 K HA 0.509 4.829 4.320 0.000 0.000 0.259 39 K C -2.527 174.080 176.600 0.012 0.000 0.960 39 K CA -1.968 54.315 56.287 -0.007 0.000 0.872 39 K CB 1.227 33.724 32.500 -0.005 0.000 1.079 39 K HN 0.398 nan 8.250 nan 0.000 0.440 40 P HA -0.038 nan 4.420 nan 0.000 0.269 40 P C 0.646 177.956 177.300 0.017 0.000 1.209 40 P CA 0.649 63.764 63.100 0.025 0.000 0.776 40 P CB 0.494 32.216 31.700 0.036 0.000 0.876 41 G N 0.718 109.526 108.800 0.012 0.000 2.212 41 G HA2 -0.258 3.702 3.960 0.000 0.000 0.266 41 G HA3 -0.258 3.702 3.960 0.000 0.000 0.266 41 G C 0.040 174.939 174.900 -0.002 0.000 0.978 41 G CA 0.003 45.106 45.100 0.005 0.000 0.632 41 G HN 0.602 nan 8.290 nan 0.000 0.537 42 Q N 0.601 120.400 119.800 -0.001 0.000 2.351 42 Q HA 0.543 4.883 4.340 0.000 0.000 0.273 42 Q C -2.441 173.551 176.000 -0.014 0.000 1.077 42 Q CA -2.059 53.742 55.803 -0.004 0.000 0.843 42 Q CB 2.524 31.265 28.738 0.004 0.000 1.367 42 Q HN 0.238 nan 8.270 nan 0.000 0.449 43 P HA 0.163 nan 4.420 nan 0.000 0.272 43 P C -2.570 174.724 177.300 -0.009 0.000 1.230 43 P CA -1.331 61.749 63.100 -0.034 0.000 0.788 43 P CB -0.420 31.265 31.700 -0.025 0.000 0.949 44 P HA 0.085 nan 4.420 nan 0.000 0.266 44 P C -0.296 177.105 177.300 0.168 0.000 1.193 44 P CA 0.466 63.597 63.100 0.052 0.000 0.770 44 P CB 0.242 31.888 31.700 -0.091 0.000 0.836 45 K N 2.947 123.495 120.400 0.247 0.000 2.307 45 K HA 0.325 4.645 4.320 0.000 0.000 0.263 45 K C -0.919 175.901 176.600 0.365 0.000 0.973 45 K CA -0.729 55.705 56.287 0.246 0.000 0.846 45 K CB 0.279 32.842 32.500 0.104 0.000 1.100 45 K HN 0.151 nan 8.250 nan 0.000 0.438 46 F N 6.525 126.584 119.950 0.181 0.000 2.518 46 F HA 0.062 4.589 4.527 0.000 0.000 0.375 46 F C 0.173 175.923 175.800 -0.084 0.000 1.097 46 F CA -0.091 57.910 58.000 0.001 0.000 1.108 46 F CB -0.010 39.031 39.000 0.068 0.000 1.078 46 F HN 0.613 nan 8.300 nan 0.000 0.564 47 L N 5.396 126.444 121.223 -0.291 0.000 2.347 47 L HA 0.291 4.631 4.340 0.000 0.000 0.196 47 L C 0.242 176.854 176.870 -0.429 0.000 1.072 47 L CA 0.428 55.060 54.840 -0.346 0.000 0.817 47 L CB 0.065 41.974 42.059 -0.251 0.000 1.029 47 L HN 0.321 nan 8.230 nan 0.000 0.478 48 I N -0.778 119.558 120.570 -0.390 0.000 2.656 48 I HA 0.240 4.410 4.170 0.000 0.000 0.292 48 I C -1.391 174.608 176.117 -0.196 0.000 1.144 48 I CA -0.823 60.317 61.300 -0.267 0.000 1.038 48 I CB 2.430 40.413 38.000 -0.029 0.000 1.244 48 I HN -0.029 nan 8.210 nan 0.000 0.420 49 Y N 3.809 123.960 120.300 -0.249 0.000 2.570 49 Y HA 0.786 5.336 4.550 0.000 0.000 0.345 49 Y C 0.454 176.304 175.900 -0.084 0.000 1.014 49 Y CA -1.309 56.739 58.100 -0.086 0.000 1.063 49 Y CB 1.475 39.984 38.460 0.081 0.000 1.272 49 Y HN 0.745 nan 8.280 nan 0.000 0.477 50 A N 1.174 124.009 122.820 0.026 0.000 2.687 50 A HA 0.058 4.378 4.320 0.000 0.000 0.299 50 A C 1.552 179.083 177.584 -0.089 0.000 1.497 50 A CA 1.987 53.961 52.037 -0.104 0.000 0.751 50 A CB -2.206 16.744 19.000 -0.083 0.000 1.048 50 A HN 2.804 nan 8.150 nan 0.000 0.464 51 A N -2.595 120.195 122.820 -0.051 0.000 2.070 51 A HA -0.227 4.094 4.320 0.000 0.000 0.231 51 A C 2.221 179.873 177.584 0.113 0.000 0.501 51 A CA 2.801 54.897 52.037 0.098 0.000 1.119 51 A CB -2.205 16.954 19.000 0.264 0.000 1.430 51 A HN 2.555 nan 8.150 nan 0.000 0.706 52 S N -1.375 114.309 115.700 -0.026 0.000 2.817 52 S HA 0.288 4.759 4.470 0.000 0.000 0.262 52 S C -0.134 174.353 174.600 -0.188 0.000 1.051 52 S CA 0.253 58.417 58.200 -0.060 0.000 1.185 52 S CB -0.128 63.058 63.200 -0.024 0.000 1.152 52 S HN 0.650 nan 8.310 nan 0.000 0.653 53 N N 2.350 120.819 118.700 -0.384 0.000 2.426 53 N HA 0.303 5.043 4.740 0.000 0.000 0.257 53 N C -1.094 174.038 175.510 -0.629 0.000 1.002 53 N CA -0.298 52.384 53.050 -0.614 0.000 0.942 53 N CB 1.471 39.287 38.487 -1.118 0.000 1.112 53 N HN 0.353 nan 8.380 nan 0.000 0.499 54 L N 2.106 123.124 121.223 -0.341 0.000 2.410 54 L HA 0.059 4.399 4.340 0.000 0.000 0.273 54 L C 0.865 177.632 176.870 -0.173 0.000 1.144 54 L CA -0.240 54.465 54.840 -0.225 0.000 0.863 54 L CB 0.563 42.555 42.059 -0.111 0.000 1.140 54 L HN 0.509 nan 8.230 nan 0.000 0.463 55 E N 3.366 123.447 120.200 -0.198 0.000 2.413 55 E HA -0.057 4.293 4.350 0.000 0.000 0.263 55 E C -0.131 176.448 176.600 -0.035 0.000 1.015 55 E CA 0.164 56.500 56.400 -0.108 0.000 0.916 55 E CB 0.865 30.324 29.700 -0.401 0.000 0.947 55 E HN 0.483 nan 8.360 nan 0.000 0.440 56 S N 3.072 118.792 115.700 0.032 0.000 2.544 56 S HA 0.358 4.828 4.470 0.000 0.000 0.290 56 S C 1.041 175.651 174.600 0.016 0.000 1.276 56 S CA 0.871 59.088 58.200 0.029 0.000 1.075 56 S CB -0.435 62.793 63.200 0.047 0.000 0.849 56 S HN 1.096 nan 8.310 nan 0.000 0.494 57 G N 4.001 112.809 108.800 0.013 0.000 2.194 57 G HA2 -0.185 3.776 3.960 0.000 0.000 0.236 57 G HA3 -0.185 3.776 3.960 0.000 0.000 0.236 57 G C 0.070 174.976 174.900 0.010 0.000 0.987 57 G CA 0.020 45.129 45.100 0.015 0.000 0.635 57 G HN 0.666 nan 8.290 nan 0.000 0.520 58 I N 2.241 122.806 120.570 -0.009 0.000 2.395 58 I HA 0.331 4.502 4.170 0.000 0.000 0.289 58 I C -1.698 174.458 176.117 0.065 0.000 1.023 58 I CA -2.764 58.528 61.300 -0.013 0.000 1.350 58 I CB 0.509 38.442 38.000 -0.113 0.000 1.409 58 I HN -0.128 nan 8.210 nan 0.000 0.507 59 P HA 0.037 nan 4.420 nan 0.000 0.265 59 P C 0.337 177.756 177.300 0.198 0.000 1.187 59 P CA -0.063 63.147 63.100 0.183 0.000 0.766 59 P CB 0.641 32.489 31.700 0.247 0.000 0.820 60 A N 3.840 126.709 122.820 0.082 0.000 2.235 60 A HA -0.103 4.217 4.320 0.000 0.000 0.208 60 A C 1.891 179.475 177.584 0.000 0.000 1.172 60 A CA 0.452 52.515 52.037 0.044 0.000 0.786 60 A CB -0.820 18.186 19.000 0.010 0.000 0.804 60 A HN 0.655 nan 8.150 nan 0.000 0.479 61 R N -1.319 119.149 120.500 -0.054 0.000 2.189 61 R HA 0.015 4.355 4.340 0.000 0.000 0.223 61 R C -0.460 175.645 176.300 -0.325 0.000 1.092 61 R CA 0.456 56.425 56.100 -0.219 0.000 0.989 61 R CB -0.480 29.617 30.300 -0.339 0.000 0.876 61 R HN 0.333 nan 8.270 nan 0.000 0.457 62 F N 2.233 122.133 119.950 -0.084 0.000 2.427 62 F HA 0.275 4.802 4.527 0.000 0.000 0.352 62 F C 0.398 176.118 175.800 -0.132 0.000 1.100 62 F CA -0.257 57.667 58.000 -0.125 0.000 1.191 62 F CB 1.500 40.438 39.000 -0.104 0.000 1.128 62 F HN 0.091 nan 8.300 nan 0.000 0.533 63 S N 1.243 116.934 115.700 -0.014 0.000 2.533 63 S HA 0.858 5.328 4.470 0.000 0.000 0.271 63 S C -0.732 173.798 174.600 -0.115 0.000 1.143 63 S CA -0.867 57.298 58.200 -0.058 0.000 0.891 63 S CB 1.527 64.692 63.200 -0.059 0.000 1.105 63 S HN 0.940 nan 8.310 nan 0.000 0.468 64 G N 0.682 109.437 108.800 -0.074 0.000 2.453 64 G HA2 0.776 4.736 3.960 0.000 0.000 0.323 64 G HA3 0.776 4.736 3.960 0.000 0.000 0.323 64 G C -0.610 174.327 174.900 0.062 0.000 1.198 64 G CA -0.536 44.552 45.100 -0.020 0.000 0.959 64 G HN 1.559 nan 8.290 nan 0.000 0.482 65 S N -0.960 114.826 115.700 0.143 0.000 2.671 65 S HA 0.964 5.434 4.470 0.000 0.000 0.277 65 S C -0.041 174.693 174.600 0.224 0.000 1.165 65 S CA -0.069 58.210 58.200 0.133 0.000 0.822 65 S CB 1.707 64.934 63.200 0.044 0.000 1.150 65 S HN 2.607 nan 8.310 nan 0.000 0.479 66 G N -0.100 108.752 108.800 0.086 0.000 2.423 66 G HA2 0.455 4.415 3.960 0.000 0.000 0.684 66 G HA3 0.455 4.415 3.960 0.000 0.000 0.684 66 G C -0.552 174.245 174.900 -0.171 0.000 1.309 66 G CA 0.107 45.115 45.100 -0.153 0.000 0.950 66 G HN 2.360 nan 8.290 nan 0.000 0.587 67 S N -1.215 114.179 115.700 -0.510 0.000 2.611 67 S HA 0.968 5.438 4.470 0.000 0.000 0.268 67 S C 1.186 175.587 174.600 -0.332 0.000 1.156 67 S CA 0.734 58.814 58.200 -0.200 0.000 0.817 67 S CB 1.221 64.414 63.200 -0.011 0.000 1.122 67 S HN 3.128 nan 8.310 nan 0.000 0.466 68 G N 1.494 110.300 108.800 0.011 0.000 2.675 68 G HA2 -0.352 3.608 3.960 0.000 0.000 0.312 68 G HA3 -0.352 3.608 3.960 0.000 0.000 0.312 68 G C 0.906 175.869 174.900 0.105 0.000 1.186 68 G CA 1.727 46.850 45.100 0.038 0.000 0.965 68 G HN 2.268 nan 8.290 nan 0.000 0.548 69 T N -2.477 112.055 114.554 -0.036 0.000 3.010 69 T HA 0.438 4.788 4.350 0.000 0.000 0.257 69 T C 0.011 174.710 174.700 -0.002 0.000 1.020 69 T CA 1.047 63.201 62.100 0.090 0.000 0.938 69 T CB 0.706 69.613 68.868 0.065 0.000 1.049 69 T HN 0.431 nan 8.240 nan 0.000 0.522 70 D N 1.033 121.180 120.400 -0.422 0.000 2.481 70 D HA 0.575 5.215 4.640 0.000 0.000 0.246 70 D C -1.329 174.594 176.300 -0.628 0.000 1.109 70 D CA -0.317 53.492 54.000 -0.319 0.000 0.845 70 D CB 1.306 41.999 40.800 -0.178 0.000 1.160 70 D HN 0.233 nan 8.370 nan 0.000 0.534 71 F N 0.940 120.974 119.950 0.139 0.000 2.588 71 F HA 0.442 4.969 4.527 0.000 0.000 0.314 71 F C 0.097 176.084 175.800 0.313 0.000 1.069 71 F CA -0.919 57.216 58.000 0.224 0.000 0.931 71 F CB 1.796 40.947 39.000 0.252 0.000 1.260 71 F HN -0.026 nan 8.300 nan 0.000 0.465 72 N N 1.153 120.126 118.700 0.456 0.000 2.260 72 N HA 0.575 5.315 4.740 0.000 0.000 0.293 72 N C -2.009 173.469 175.510 -0.054 0.000 1.058 72 N CA -0.654 52.528 53.050 0.219 0.000 0.824 72 N CB 2.375 40.901 38.487 0.065 0.000 1.551 72 N HN 0.446 nan 8.380 nan 0.000 0.475 73 L N 1.807 122.681 121.223 -0.582 0.000 2.275 73 L HA 0.543 4.883 4.340 0.000 0.000 0.288 73 L C -1.026 175.562 176.870 -0.469 0.000 1.046 73 L CA -0.214 54.081 54.840 -0.908 0.000 0.805 73 L CB 0.607 41.654 42.059 -1.687 0.000 1.193 73 L HN 0.534 nan 8.230 nan 0.000 0.426 74 N N 5.080 123.583 118.700 -0.328 0.000 2.372 74 N HA 0.623 5.363 4.740 0.000 0.000 0.291 74 N C -1.292 174.069 175.510 -0.248 0.000 1.024 74 N CA -0.269 52.639 53.050 -0.236 0.000 0.873 74 N CB 1.586 39.979 38.487 -0.156 0.000 1.206 74 N HN 0.496 nan 8.380 nan 0.000 0.486 75 I N 1.679 122.086 120.570 -0.271 0.000 2.410 75 I HA 0.344 4.514 4.170 0.000 0.000 0.286 75 I C -0.870 175.126 176.117 -0.201 0.000 1.009 75 I CA -0.644 60.442 61.300 -0.357 0.000 1.111 75 I CB 1.112 38.823 38.000 -0.483 0.000 1.262 75 I HN 0.566 nan 8.210 nan 0.000 0.443 76 H N 7.129 126.021 119.070 -0.297 0.000 3.099 76 H HA 0.461 5.018 4.556 0.000 0.000 0.342 76 H C -2.935 172.273 175.328 -0.201 0.000 1.054 76 H CA -1.362 54.559 56.048 -0.212 0.000 1.328 76 H CB 2.527 32.196 29.762 -0.155 0.000 1.876 76 H HN 0.257 nan 8.280 nan 0.000 0.495 77 P HA 0.127 nan 4.420 nan 0.000 0.286 77 P C -0.405 176.660 177.300 -0.391 0.000 1.269 77 P CA -0.505 62.149 63.100 -0.743 0.000 0.787 77 P CB 1.323 32.663 31.700 -0.600 0.000 0.920 78 V N 4.084 123.826 119.914 -0.287 0.000 2.617 78 V HA -0.020 4.100 4.120 0.000 0.000 0.304 78 V C 0.932 176.926 176.094 -0.167 0.000 1.040 78 V CA 0.881 63.059 62.300 -0.203 0.000 1.149 78 V CB -0.268 31.479 31.823 -0.128 0.000 0.914 78 V HN 0.562 nan 8.190 nan 0.000 0.487 79 E N 3.074 123.195 120.200 -0.132 0.000 2.378 79 E HA 0.335 4.685 4.350 0.000 0.000 0.265 79 E C 0.661 177.231 176.600 -0.051 0.000 0.932 79 E CA -0.718 55.627 56.400 -0.093 0.000 0.795 79 E CB 1.670 31.318 29.700 -0.087 0.000 1.296 79 E HN 0.640 nan 8.360 nan 0.000 0.438 80 E N 0.735 120.904 120.200 -0.052 0.000 2.085 80 E HA -0.191 4.159 4.350 0.000 0.000 0.194 80 E C 1.313 177.906 176.600 -0.013 0.000 0.994 80 E CA 1.337 57.709 56.400 -0.047 0.000 0.801 80 E CB 0.142 29.805 29.700 -0.062 0.000 0.743 80 E HN 0.408 nan 8.360 nan 0.000 0.453 81 E N 0.592 120.798 120.200 0.010 0.000 2.333 81 E HA -0.167 4.183 4.350 0.000 0.000 0.198 81 E C 0.702 177.367 176.600 0.109 0.000 1.007 81 E CA 0.808 57.238 56.400 0.049 0.000 0.845 81 E CB -0.040 29.698 29.700 0.063 0.000 0.766 81 E HN 0.337 nan 8.360 nan 0.000 0.507 82 D N 0.505 120.979 120.400 0.123 0.000 2.355 82 D HA 0.020 4.660 4.640 0.000 0.000 0.218 82 D C 0.348 176.803 176.300 0.259 0.000 1.004 82 D CA 0.166 54.312 54.000 0.243 0.000 0.880 82 D CB -0.019 40.869 40.800 0.145 0.000 0.911 82 D HN 0.017 nan 8.370 nan 0.000 0.528 83 A N 0.775 123.675 122.820 0.134 0.000 2.505 83 A HA 0.481 4.801 4.320 0.000 0.000 0.271 83 A C 0.418 178.048 177.584 0.076 0.000 1.112 83 A CA 0.442 52.544 52.037 0.109 0.000 0.781 83 A CB -0.173 18.849 19.000 0.038 0.000 1.059 83 A HN 0.203 nan 8.150 nan 0.000 0.508 84 A N 2.406 125.265 122.820 0.065 0.000 2.515 84 A HA 0.712 5.032 4.320 0.000 0.000 0.292 84 A C -0.265 177.233 177.584 -0.143 0.000 1.065 84 A CA -0.441 51.528 52.037 -0.114 0.000 0.641 84 A CB 0.234 19.029 19.000 -0.343 0.000 1.306 84 A HN 0.824 nan 8.150 nan 0.000 0.441 85 T N 1.087 115.518 114.554 -0.204 0.000 2.837 85 T HA 0.608 4.958 4.350 0.000 0.000 0.285 85 T C -1.286 173.194 174.700 -0.366 0.000 0.984 85 T CA 0.422 62.401 62.100 -0.202 0.000 1.049 85 T CB 0.205 68.966 68.868 -0.180 0.000 0.947 85 T HN 0.341 nan 8.240 nan 0.000 0.472 86 Y N 1.711 121.984 120.300 -0.044 0.000 2.352 86 Y HA 0.517 5.067 4.550 0.000 0.000 0.339 86 Y C -0.550 175.420 175.900 0.117 0.000 0.992 86 Y CA -0.958 57.233 58.100 0.152 0.000 1.100 86 Y CB 1.140 39.721 38.460 0.202 0.000 1.192 86 Y HN 0.587 nan 8.280 nan 0.000 0.458 87 Y N 1.900 122.526 120.300 0.544 0.000 2.376 87 Y HA 0.491 5.041 4.550 0.000 0.000 0.340 87 Y C 0.220 176.349 175.900 0.382 0.000 0.965 87 Y CA -1.395 56.968 58.100 0.437 0.000 1.078 87 Y CB 1.233 39.910 38.460 0.361 0.000 1.193 87 Y HN 0.756 nan 8.280 nan 0.000 0.452 88 c N 1.984 120.643 118.600 0.097 0.000 2.422 88 c HA 0.761 5.331 4.570 0.000 0.000 0.364 88 c C -0.408 173.620 174.090 -0.102 0.000 1.251 88 c CA -0.492 55.542 56.329 -0.491 0.000 2.441 88 c CB 1.233 43.069 42.510 -1.122 0.000 2.393 88 c HN 0.876 nan 8.230 nan 0.000 0.606 89 Q N 1.388 121.023 119.800 -0.275 0.000 2.327 89 Q HA 0.381 4.721 4.340 0.000 0.000 0.265 89 Q C -1.670 174.094 176.000 -0.393 0.000 0.993 89 Q CA -0.011 55.567 55.803 -0.375 0.000 0.885 89 Q CB 2.221 30.673 28.738 -0.476 0.000 1.379 89 Q HN 1.006 nan 8.270 nan 0.000 0.408 90 Q N 0.749 120.322 119.800 -0.378 0.000 2.235 90 Q HA 0.604 4.944 4.340 0.000 0.000 0.256 90 Q C -0.340 175.402 176.000 -0.430 0.000 0.951 90 Q CA -0.297 55.316 55.803 -0.316 0.000 0.890 90 Q CB 1.813 30.436 28.738 -0.191 0.000 1.279 90 Q HN 0.538 nan 8.270 nan 0.000 0.444 91 S N 0.485 115.936 115.700 -0.416 0.000 2.749 91 S HA 0.160 4.630 4.470 0.000 0.000 0.246 91 S C 0.463 174.895 174.600 -0.280 0.000 1.023 91 S CA -0.235 57.514 58.200 -0.752 0.000 1.012 91 S CB -0.170 62.498 63.200 -0.886 0.000 0.942 91 S HN 0.666 nan 8.310 nan 0.000 0.531 92 N N 2.929 121.537 118.700 -0.153 0.000 2.396 92 N HA -0.013 4.727 4.740 0.000 0.000 0.180 92 N C 0.156 175.583 175.510 -0.139 0.000 1.028 92 N CA 0.944 53.866 53.050 -0.214 0.000 0.893 92 N CB 0.166 38.596 38.487 -0.095 0.000 0.967 92 N HN 0.865 nan 8.380 nan 0.000 0.440 93 E N -1.846 118.357 120.200 0.005 0.000 2.392 93 E HA 0.195 4.545 4.350 0.000 0.000 0.279 93 E C -1.771 174.904 176.600 0.125 0.000 0.964 93 E CA -0.932 55.489 56.400 0.034 0.000 0.777 93 E CB 0.619 30.320 29.700 0.001 0.000 1.249 93 E HN -0.147 nan 8.360 nan 0.000 0.449 94 D N 2.536 122.949 120.400 0.022 0.000 2.312 94 D HA 0.237 4.877 4.640 0.000 0.000 0.252 94 D C -1.904 174.378 176.300 -0.030 0.000 1.150 94 D CA -1.425 52.540 54.000 -0.058 0.000 0.870 94 D CB 0.816 41.548 40.800 -0.113 0.000 1.153 94 D HN 0.269 nan 8.370 nan 0.000 0.457 95 P HA 0.214 nan 4.420 nan 0.000 0.282 95 P C -0.076 177.282 177.300 0.096 0.000 1.249 95 P CA -0.471 62.598 63.100 -0.051 0.000 0.806 95 P CB 0.443 32.121 31.700 -0.037 0.000 0.984 96 F N 0.996 120.891 119.950 -0.093 0.000 2.629 96 F HA 0.058 4.585 4.527 0.000 0.000 0.377 96 F C 1.428 177.136 175.800 -0.154 0.000 1.101 96 F CA 0.093 58.000 58.000 -0.156 0.000 1.301 96 F CB 0.341 39.221 39.000 -0.200 0.000 1.062 96 F HN 0.318 nan 8.300 nan 0.000 0.583 97 T N 0.433 114.968 114.554 -0.031 0.000 2.906 97 T HA 0.640 4.990 4.350 0.000 0.000 0.295 97 T C -0.958 173.617 174.700 -0.207 0.000 1.061 97 T CA -0.868 61.216 62.100 -0.028 0.000 1.000 97 T CB 1.853 70.734 68.868 0.021 0.000 1.103 97 T HN 0.270 nan 8.240 nan 0.000 0.486 98 F N 0.296 120.251 119.950 0.009 0.000 2.507 98 F HA 0.685 5.212 4.527 0.000 0.000 0.327 98 F C 1.293 177.133 175.800 0.067 0.000 1.068 98 F CA -0.660 57.349 58.000 0.015 0.000 0.965 98 F CB 1.637 40.616 39.000 -0.036 0.000 1.192 98 F HN 0.996 nan 8.300 nan 0.000 0.476 99 G N -0.135 108.840 108.800 0.291 0.000 2.684 99 G HA2 0.298 4.258 3.960 0.000 0.000 0.255 99 G HA3 0.298 4.258 3.960 0.000 0.000 0.255 99 G C 0.507 175.619 174.900 0.354 0.000 1.219 99 G CA -0.199 45.050 45.100 0.247 0.000 0.901 99 G HN 0.732 nan 8.290 nan 0.000 0.548 100 S N -1.071 114.775 115.700 0.244 0.000 2.593 100 S HA 0.453 4.923 4.470 0.000 0.000 0.217 100 S C 1.114 175.795 174.600 0.135 0.000 0.966 100 S CA 0.450 58.795 58.200 0.241 0.000 0.914 100 S CB -0.465 62.826 63.200 0.151 0.000 0.776 100 S HN 2.294 nan 8.310 nan 0.000 0.523 101 G N 0.058 108.866 108.800 0.014 0.000 2.692 101 G HA2 0.018 3.979 3.960 0.000 0.000 0.686 101 G HA3 0.018 3.979 3.960 0.000 0.000 0.686 101 G C -0.702 174.135 174.900 -0.104 0.000 1.243 101 G CA -0.630 44.247 45.100 -0.372 0.000 0.782 101 G HN 0.393 nan 8.290 nan 0.000 0.625 102 T N 1.830 116.361 114.554 -0.039 0.000 2.809 102 T HA 0.501 4.851 4.350 0.000 0.000 0.284 102 T C 0.261 175.016 174.700 0.092 0.000 0.992 102 T CA -0.582 61.559 62.100 0.069 0.000 0.957 102 T CB 1.554 70.509 68.868 0.146 0.000 0.942 102 T HN 0.688 nan 8.240 nan 0.000 0.439 103 K N 3.433 123.873 120.400 0.066 0.000 2.312 103 K HA 0.397 4.717 4.320 0.000 0.000 0.287 103 K C -0.651 176.031 176.600 0.138 0.000 1.062 103 K CA -0.705 55.635 56.287 0.089 0.000 0.934 103 K CB 0.396 32.930 32.500 0.056 0.000 1.027 103 K HN 0.349 nan 8.250 nan 0.000 0.478 104 L N 4.868 126.217 121.223 0.210 0.000 2.264 104 L HA 0.265 4.605 4.340 0.000 0.000 0.289 104 L C -0.860 176.101 176.870 0.152 0.000 1.044 104 L CA 0.278 55.232 54.840 0.190 0.000 0.807 104 L CB 1.047 43.264 42.059 0.265 0.000 1.192 104 L HN 0.633 nan 8.230 nan 0.000 0.425 105 E N 5.687 125.961 120.200 0.124 0.000 2.202 105 E HA 0.449 4.799 4.350 0.000 0.000 0.272 105 E C -1.036 175.632 176.600 0.114 0.000 0.951 105 E CA -0.970 55.513 56.400 0.138 0.000 0.813 105 E CB 2.222 32.020 29.700 0.163 0.000 1.151 105 E HN 0.364 nan 8.360 nan 0.000 0.398 106 I N 2.205 122.838 120.570 0.106 0.000 2.359 106 I HA 0.234 4.404 4.170 0.000 0.000 0.294 106 I C 0.165 176.321 176.117 0.066 0.000 0.987 106 I CA -0.738 60.589 61.300 0.044 0.000 1.225 106 I CB 0.886 38.870 38.000 -0.025 0.000 1.366 106 I HN 0.332 nan 8.210 nan 0.000 0.466 107 K N 6.971 127.388 120.400 0.029 0.000 2.183 107 K HA 0.660 4.980 4.320 0.000 0.000 0.274 107 K C -0.148 176.331 176.600 -0.201 0.000 1.009 107 K CA -0.630 55.667 56.287 0.015 0.000 0.888 107 K CB 2.026 34.589 32.500 0.105 0.000 1.078 107 K HN 0.654 nan 8.250 nan 0.000 0.459 108 R N 0.147 120.330 120.500 -0.528 0.000 2.906 108 R HA 0.673 5.014 4.340 0.000 0.000 0.258 108 R C -1.113 174.976 176.300 -0.352 0.000 1.156 108 R CA -1.092 54.728 56.100 -0.467 0.000 0.996 108 R CB 0.614 30.598 30.300 -0.527 0.000 1.259 108 R HN 0.482 nan 8.270 nan 0.000 0.462 109 A N 0.786 123.509 122.820 -0.163 0.000 2.366 109 A HA 0.255 4.575 4.320 0.000 0.000 0.249 109 A C -0.632 177.029 177.584 0.129 0.000 1.084 109 A CA -0.356 51.686 52.037 0.008 0.000 0.794 109 A CB -0.131 18.876 19.000 0.012 0.000 1.034 109 A HN 0.678 nan 8.150 nan 0.000 0.491 110 D N 0.306 120.851 120.400 0.243 0.000 2.548 110 D HA 0.370 5.010 4.640 0.000 0.000 0.231 110 D C 0.122 176.587 176.300 0.276 0.000 1.142 110 D CA 1.713 55.914 54.000 0.335 0.000 0.866 110 D CB 0.495 41.438 40.800 0.238 0.000 1.190 110 D HN 0.760 nan 8.370 nan 0.000 0.469 111 A N 1.036 124.071 122.820 0.359 0.000 2.381 111 A HA 0.678 4.998 4.320 0.000 0.000 0.299 111 A C -0.462 177.268 177.584 0.244 0.000 1.049 111 A CA -0.696 51.492 52.037 0.252 0.000 0.715 111 A CB 1.487 20.615 19.000 0.214 0.000 1.222 111 A HN 0.552 nan 8.150 nan 0.000 0.428 112 A N 4.193 127.112 122.820 0.165 0.000 2.401 112 A HA 0.713 5.033 4.320 0.000 0.000 0.259 112 A C -2.205 175.412 177.584 0.054 0.000 1.103 112 A CA -1.326 50.772 52.037 0.103 0.000 0.789 112 A CB -0.289 18.773 19.000 0.104 0.000 1.035 112 A HN 0.604 nan 8.150 nan 0.000 0.491 113 P HA 0.191 nan 4.420 nan 0.000 0.272 113 P C -0.422 176.915 177.300 0.062 0.000 1.223 113 P CA 0.063 63.199 63.100 0.061 0.000 0.784 113 P CB 0.640 32.275 31.700 -0.109 0.000 0.923 114 T N 1.567 116.183 114.554 0.103 0.000 2.749 114 T HA 0.332 4.682 4.350 0.000 0.000 0.287 114 T C -0.041 174.721 174.700 0.103 0.000 0.970 114 T CA -0.315 61.837 62.100 0.085 0.000 0.980 114 T CB 0.434 69.354 68.868 0.086 0.000 0.924 114 T HN 0.084 nan 8.240 nan 0.000 0.456 115 V N 3.596 123.550 119.914 0.066 0.000 2.417 115 V HA 0.575 4.695 4.120 0.000 0.000 0.291 115 V C -0.080 176.048 176.094 0.057 0.000 1.024 115 V CA -0.660 61.674 62.300 0.058 0.000 0.861 115 V CB 1.757 33.572 31.823 -0.013 0.000 0.985 115 V HN 0.929 nan 8.190 nan 0.000 0.436 116 S N 5.294 121.062 115.700 0.113 0.000 2.594 116 S HA 0.644 5.115 4.470 0.000 0.000 0.296 116 S C -0.608 173.966 174.600 -0.043 0.000 1.124 116 S CA -0.371 57.853 58.200 0.039 0.000 1.011 116 S CB 1.760 65.121 63.200 0.267 0.000 1.016 116 S HN 0.673 nan 8.310 nan 0.000 0.485 117 I N 3.077 123.499 120.570 -0.247 0.000 2.460 117 I HA 0.630 4.800 4.170 0.000 0.000 0.298 117 I C -1.770 174.059 176.117 -0.479 0.000 0.989 117 I CA -1.046 60.179 61.300 -0.125 0.000 1.173 117 I CB 0.882 38.942 38.000 0.100 0.000 1.338 117 I HN 0.545 nan 8.210 nan 0.000 0.456 118 F N 6.877 126.835 119.950 0.014 0.000 2.536 118 F HA 0.486 5.014 4.527 0.000 0.000 0.322 118 F C -2.297 173.343 175.800 -0.266 0.000 1.144 118 F CA -2.154 55.766 58.000 -0.133 0.000 0.924 118 F CB 1.368 40.305 39.000 -0.105 0.000 1.181 118 F HN 0.257 nan 8.300 nan 0.000 0.438 119 P HA 0.185 nan 4.420 nan 0.000 0.272 119 P C -2.535 174.583 177.300 -0.303 0.000 1.230 119 P CA -1.146 61.522 63.100 -0.721 0.000 0.788 119 P CB -0.005 31.109 31.700 -0.976 0.000 0.949 120 P HA -0.032 nan 4.420 nan 0.000 0.266 120 P C -0.015 177.166 177.300 -0.199 0.000 1.186 120 P CA 0.473 63.380 63.100 -0.322 0.000 0.767 120 P CB 0.057 31.417 31.700 -0.567 0.000 0.820 121 S N 0.793 116.407 115.700 -0.143 0.000 2.617 121 S HA 0.188 4.658 4.470 0.000 0.000 0.269 121 S C 1.270 175.826 174.600 -0.075 0.000 1.292 121 S CA -0.337 57.809 58.200 -0.089 0.000 1.010 121 S CB 0.748 63.907 63.200 -0.069 0.000 0.944 121 S HN 0.318 nan 8.310 nan 0.000 0.536 122 S N 1.379 117.053 115.700 -0.043 0.000 2.374 122 S HA -0.176 4.294 4.470 0.000 0.000 0.227 122 S C 1.717 176.299 174.600 -0.029 0.000 1.037 122 S CA 1.784 59.969 58.200 -0.025 0.000 1.024 122 S CB -0.624 62.570 63.200 -0.010 0.000 0.861 122 S HN 0.860 nan 8.310 nan 0.000 0.456 123 E N 0.851 121.031 120.200 -0.033 0.000 2.058 123 E HA -0.244 4.106 4.350 0.000 0.000 0.194 123 E C 2.338 178.913 176.600 -0.041 0.000 0.997 123 E CA 1.259 57.639 56.400 -0.032 0.000 0.801 123 E CB -0.164 29.517 29.700 -0.032 0.000 0.746 123 E HN 0.550 nan 8.360 nan 0.000 0.450 124 Q N 0.572 120.337 119.800 -0.059 0.000 2.119 124 Q HA -0.145 4.195 4.340 0.000 0.000 0.201 124 Q C 2.270 178.229 176.000 -0.068 0.000 0.972 124 Q CA 0.787 56.548 55.803 -0.071 0.000 0.847 124 Q CB 0.044 28.722 28.738 -0.100 0.000 0.903 124 Q HN 0.291 nan 8.270 nan 0.000 0.433 125 L N 0.505 121.687 121.223 -0.069 0.000 2.042 125 L HA -0.194 4.147 4.340 0.000 0.000 0.210 125 L C 2.773 179.634 176.870 -0.016 0.000 1.076 125 L CA 1.806 56.621 54.840 -0.043 0.000 0.749 125 L CB -0.939 41.108 42.059 -0.020 0.000 0.893 125 L HN 0.440 nan 8.230 nan 0.000 0.432 126 T N -4.426 110.119 114.554 -0.015 0.000 2.977 126 T HA -0.112 4.238 4.350 0.000 0.000 0.271 126 T C 1.746 176.439 174.700 -0.010 0.000 1.105 126 T CA 1.461 63.556 62.100 -0.007 0.000 1.116 126 T CB -0.206 68.658 68.868 -0.007 0.000 0.878 126 T HN 0.201 nan 8.240 nan 0.000 0.509 127 S N 0.221 115.910 115.700 -0.019 0.000 2.528 127 S HA 0.432 4.902 4.470 0.000 0.000 0.219 127 S C 1.745 176.335 174.600 -0.017 0.000 0.985 127 S CA 0.377 58.565 58.200 -0.020 0.000 0.914 127 S CB -0.091 63.093 63.200 -0.028 0.000 0.776 127 S HN 1.012 nan 8.310 nan 0.000 0.526 128 G N 0.689 109.480 108.800 -0.016 0.000 2.179 128 G HA2 -0.092 3.868 3.960 0.000 0.000 0.220 128 G HA3 -0.092 3.868 3.960 0.000 0.000 0.220 128 G C 0.153 175.043 174.900 -0.017 0.000 0.990 128 G CA -0.351 44.744 45.100 -0.008 0.000 0.646 128 G HN 0.826 nan 8.290 nan 0.000 0.517 129 G N -0.907 107.868 108.800 -0.041 0.000 2.511 129 G HA2 0.896 4.856 3.960 0.000 0.000 0.318 129 G HA3 0.896 4.856 3.960 0.000 0.000 0.318 129 G C -0.491 174.335 174.900 -0.123 0.000 1.210 129 G CA -0.110 44.951 45.100 -0.066 0.000 0.969 129 G HN 1.648 nan 8.290 nan 0.000 0.484 130 A N 0.519 123.236 122.820 -0.171 0.000 2.499 130 A HA 0.706 5.026 4.320 0.000 0.000 0.280 130 A C -0.342 177.047 177.584 -0.324 0.000 1.135 130 A CA -0.449 51.384 52.037 -0.341 0.000 0.744 130 A CB 1.149 19.840 19.000 -0.515 0.000 1.213 130 A HN 0.711 nan 8.150 nan 0.000 0.434 131 S N 0.961 116.480 115.700 -0.302 0.000 2.451 131 S HA 0.611 5.082 4.470 0.000 0.000 0.301 131 S C -0.156 174.280 174.600 -0.274 0.000 1.116 131 S CA -0.510 57.532 58.200 -0.263 0.000 1.093 131 S CB 1.502 64.588 63.200 -0.190 0.000 1.017 131 S HN 0.642 nan 8.310 nan 0.000 0.482 132 V N 3.698 123.440 119.914 -0.287 0.000 2.398 132 V HA 0.504 4.624 4.120 0.000 0.000 0.286 132 V C -0.281 175.767 176.094 -0.077 0.000 1.026 132 V CA -0.677 61.533 62.300 -0.149 0.000 0.868 132 V CB 1.471 33.234 31.823 -0.101 0.000 0.982 132 V HN 0.650 nan 8.190 nan 0.000 0.443 133 V N 3.816 123.788 119.914 0.096 0.000 2.495 133 V HA 0.459 4.579 4.120 0.000 0.000 0.298 133 V C -0.292 175.906 176.094 0.174 0.000 1.031 133 V CA -0.451 61.870 62.300 0.034 0.000 0.871 133 V CB 1.824 33.509 31.823 -0.230 0.000 0.988 133 V HN 1.025 nan 8.190 nan 0.000 0.432 134 c N 6.471 125.142 118.600 0.119 0.000 2.364 134 c HA 0.737 5.307 4.570 0.000 0.000 0.324 134 c C -0.760 173.254 174.090 -0.126 0.000 1.234 134 c CA -0.704 55.638 56.329 0.022 0.000 1.417 134 c CB -0.223 42.257 42.510 -0.049 0.000 2.101 134 c HN 0.667 nan 8.230 nan 0.000 0.466 135 F N 5.814 125.894 119.950 0.216 0.000 2.404 135 F HA 0.691 5.218 4.527 0.000 0.000 0.339 135 F C -0.008 175.859 175.800 0.111 0.000 1.105 135 F CA -0.924 57.168 58.000 0.154 0.000 1.087 135 F CB 1.264 40.377 39.000 0.188 0.000 1.143 135 F HN 0.299 nan 8.300 nan 0.000 0.491 136 L N 4.476 125.892 121.223 0.322 0.000 2.401 136 L HA 0.435 4.776 4.340 0.000 0.000 0.263 136 L C -0.722 176.391 176.870 0.405 0.000 1.004 136 L CA -0.354 54.630 54.840 0.240 0.000 0.881 136 L CB 0.717 42.821 42.059 0.075 0.000 1.219 136 L HN 0.419 nan 8.230 nan 0.000 0.441 137 N N 1.799 120.689 118.700 0.316 0.000 2.361 137 N HA 0.377 5.117 4.740 0.000 0.000 0.302 137 N C -0.319 175.314 175.510 0.205 0.000 1.074 137 N CA -0.829 52.360 53.050 0.232 0.000 0.850 137 N CB 1.443 39.999 38.487 0.116 0.000 1.228 137 N HN 0.425 nan 8.380 nan 0.000 0.491 138 N N -0.112 118.629 118.700 0.067 0.000 2.696 138 N HA -0.216 4.524 4.740 0.000 0.000 0.256 138 N C -1.235 174.328 175.510 0.088 0.000 1.031 138 N CA 0.651 53.706 53.050 0.008 0.000 0.730 138 N CB -1.581 36.919 38.487 0.022 0.000 0.894 138 N HN 0.466 nan 8.380 nan 0.000 0.544 139 F N -1.935 118.057 119.950 0.070 0.000 2.483 139 F HA 0.830 5.358 4.527 0.000 0.000 0.329 139 F C -0.142 175.805 175.800 0.245 0.000 1.064 139 F CA -1.426 56.580 58.000 0.010 0.000 0.986 139 F CB 1.203 40.012 39.000 -0.318 0.000 1.218 139 F HN 0.034 nan 8.300 nan 0.000 0.484 140 Y N 2.335 122.862 120.300 0.379 0.000 2.482 140 Y HA 0.492 5.042 4.550 0.000 0.000 0.334 140 Y C -2.899 173.311 175.900 0.516 0.000 1.091 140 Y CA -2.372 55.983 58.100 0.425 0.000 1.027 140 Y CB 2.444 41.046 38.460 0.237 0.000 1.306 140 Y HN 0.508 nan 8.280 nan 0.000 0.446 141 P HA 0.138 nan 4.420 nan 0.000 0.279 141 P C -0.086 177.179 177.300 -0.058 0.000 1.282 141 P CA -0.188 62.418 63.100 -0.823 0.000 0.788 141 P CB 1.223 32.554 31.700 -0.615 0.000 1.139 142 K N -0.667 119.552 120.400 -0.302 0.000 2.360 142 K HA -0.126 4.194 4.320 0.000 0.000 0.201 142 K C 0.225 176.887 176.600 0.104 0.000 1.046 142 K CA 0.611 56.762 56.287 -0.226 0.000 0.945 142 K CB -0.462 31.526 32.500 -0.854 0.000 0.750 142 K HN 0.387 nan 8.250 nan 0.000 0.464 143 D N 1.105 121.513 120.400 0.014 0.000 2.363 143 D HA 0.108 4.748 4.640 0.000 0.000 0.263 143 D C -0.911 175.432 176.300 0.071 0.000 1.258 143 D CA 0.381 54.380 54.000 -0.002 0.000 0.907 143 D CB 0.183 40.930 40.800 -0.087 0.000 1.107 143 D HN 0.147 nan 8.370 nan 0.000 0.495 144 I N 3.043 123.652 120.570 0.065 0.000 2.913 144 I HA 0.360 4.530 4.170 0.000 0.000 0.302 144 I C -1.657 174.479 176.117 0.031 0.000 1.246 144 I CA -0.816 60.488 61.300 0.006 0.000 1.010 144 I CB 1.922 39.795 38.000 -0.213 0.000 1.259 144 I HN 0.298 nan 8.210 nan 0.000 0.434 145 N N 5.271 123.968 118.700 -0.006 0.000 2.371 145 N HA 0.551 5.291 4.740 0.000 0.000 0.291 145 N C -2.054 173.441 175.510 -0.024 0.000 1.053 145 N CA -0.353 52.706 53.050 0.014 0.000 0.870 145 N CB 2.421 40.911 38.487 0.004 0.000 1.503 145 N HN 0.299 nan 8.380 nan 0.000 0.485 146 V N 3.078 122.987 119.914 -0.009 0.000 2.495 146 V HA 0.466 4.586 4.120 0.000 0.000 0.298 146 V C -0.327 175.725 176.094 -0.070 0.000 1.031 146 V CA -0.603 61.646 62.300 -0.085 0.000 0.871 146 V CB 1.710 33.468 31.823 -0.108 0.000 0.988 146 V HN 0.558 nan 8.190 nan 0.000 0.432 147 K N 3.290 123.603 120.400 -0.144 0.000 2.324 147 K HA 0.483 4.803 4.320 0.000 0.000 0.253 147 K C -1.573 174.914 176.600 -0.189 0.000 0.932 147 K CA -0.460 55.779 56.287 -0.081 0.000 0.799 147 K CB 2.242 34.713 32.500 -0.048 0.000 1.154 147 K HN 0.575 nan 8.250 nan 0.000 0.425 148 W N 2.205 123.502 121.300 -0.006 0.000 2.417 148 W HA 0.358 5.019 4.660 0.000 0.000 0.317 148 W C -0.009 176.493 176.519 -0.028 0.000 1.121 148 W CA -0.390 56.953 57.345 -0.004 0.000 1.208 148 W CB 1.223 30.691 29.460 0.014 0.000 1.253 148 W HN 0.200 nan 8.180 nan 0.000 0.533 149 K N 3.668 124.184 120.400 0.194 0.000 2.345 149 K HA 0.573 4.893 4.320 0.000 0.000 0.255 149 K C -0.973 175.620 176.600 -0.012 0.000 0.934 149 K CA -0.645 55.673 56.287 0.051 0.000 0.801 149 K CB 1.741 34.228 32.500 -0.022 0.000 1.137 149 K HN 0.339 nan 8.250 nan 0.000 0.424 150 I N 3.015 123.504 120.570 -0.136 0.000 2.382 150 I HA 0.136 4.306 4.170 0.000 0.000 0.286 150 I C -0.584 175.326 176.117 -0.344 0.000 1.002 150 I CA -0.535 60.536 61.300 -0.381 0.000 1.135 150 I CB 1.677 39.405 38.000 -0.455 0.000 1.288 150 I HN 0.686 nan 8.210 nan 0.000 0.448 151 D N 5.436 125.627 120.400 -0.348 0.000 2.701 151 D HA -0.203 4.437 4.640 0.000 0.000 0.235 151 D C 1.190 177.416 176.300 -0.125 0.000 1.155 151 D CA 1.726 55.612 54.000 -0.191 0.000 0.649 151 D CB -0.858 39.890 40.800 -0.086 0.000 1.050 151 D HN 1.146 nan 8.370 nan 0.000 0.425 152 G N -1.140 107.587 108.800 -0.122 0.000 2.205 152 G HA2 -0.289 3.672 3.960 0.000 0.000 0.261 152 G HA3 -0.289 3.672 3.960 0.000 0.000 0.261 152 G C 0.304 175.164 174.900 -0.065 0.000 0.980 152 G CA 0.880 45.932 45.100 -0.080 0.000 0.632 152 G HN 1.319 nan 8.290 nan 0.000 0.533 153 S N -0.334 115.319 115.700 -0.079 0.000 2.472 153 S HA 0.643 5.114 4.470 0.000 0.000 0.303 153 S C -0.217 174.355 174.600 -0.045 0.000 1.099 153 S CA 0.091 58.256 58.200 -0.057 0.000 1.077 153 S CB 2.414 65.580 63.200 -0.055 0.000 1.031 153 S HN 0.649 nan 8.310 nan 0.000 0.487 154 E N 1.485 121.675 120.200 -0.017 0.000 2.366 154 E HA 0.153 4.503 4.350 0.000 0.000 0.266 154 E C -0.201 176.412 176.600 0.023 0.000 1.015 154 E CA -0.329 56.080 56.400 0.015 0.000 0.906 154 E CB 0.476 30.187 29.700 0.018 0.000 0.979 154 E HN 0.580 nan 8.360 nan 0.000 0.443 155 R N 3.566 124.104 120.500 0.063 0.000 2.295 155 R HA 0.150 4.490 4.340 0.000 0.000 0.324 155 R C 0.096 176.446 176.300 0.084 0.000 0.968 155 R CA -0.013 56.117 56.100 0.051 0.000 0.837 155 R CB 1.027 31.349 30.300 0.036 0.000 1.133 155 R HN 0.691 nan 8.270 nan 0.000 0.450 156 Q N 1.680 121.510 119.800 0.051 0.000 2.394 156 Q HA 0.259 4.600 4.340 0.000 0.000 0.218 156 Q C -0.232 175.789 176.000 0.035 0.000 0.907 156 Q CA 0.192 56.030 55.803 0.059 0.000 0.919 156 Q CB 0.514 29.282 28.738 0.050 0.000 1.051 156 Q HN 0.583 nan 8.270 nan 0.000 0.538 157 N N 0.159 118.866 118.700 0.012 0.000 2.529 157 N HA 0.171 4.911 4.740 0.000 0.000 0.278 157 N C 0.377 175.867 175.510 -0.032 0.000 1.146 157 N CA 1.067 54.115 53.050 -0.003 0.000 0.980 157 N CB 1.280 39.767 38.487 -0.000 0.000 1.124 157 N HN 0.403 nan 8.380 nan 0.000 0.458 158 G N 0.029 108.807 108.800 -0.037 0.000 2.147 158 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 158 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 158 G C -0.348 174.481 174.900 -0.118 0.000 1.005 158 G CA -0.051 45.007 45.100 -0.070 0.000 0.713 158 G HN 0.431 nan 8.290 nan 0.000 0.515 159 V N 0.899 120.764 119.914 -0.080 0.000 2.398 159 V HA 0.718 4.838 4.120 0.000 0.000 0.286 159 V C 0.459 176.542 176.094 -0.018 0.000 1.026 159 V CA -0.635 61.614 62.300 -0.084 0.000 0.868 159 V CB 1.751 33.580 31.823 0.009 0.000 0.982 159 V HN 0.305 nan 8.190 nan 0.000 0.443 160 L N 5.108 126.311 121.223 -0.032 0.000 2.362 160 L HA 0.617 4.958 4.340 0.000 0.000 0.275 160 L C -0.498 176.348 176.870 -0.039 0.000 0.998 160 L CA -0.517 54.316 54.840 -0.012 0.000 0.820 160 L CB 2.076 44.124 42.059 -0.019 0.000 1.270 160 L HN 0.547 nan 8.230 nan 0.000 0.415 161 N N 1.270 119.922 118.700 -0.081 0.000 2.361 161 N HA 0.554 5.294 4.740 0.000 0.000 0.302 161 N C -1.067 174.176 175.510 -0.445 0.000 1.074 161 N CA -0.373 52.474 53.050 -0.337 0.000 0.850 161 N CB 2.297 40.479 38.487 -0.508 0.000 1.228 161 N HN 0.448 nan 8.380 nan 0.000 0.491 162 S N 0.680 116.030 115.700 -0.584 0.000 2.549 162 S HA 0.693 5.163 4.470 0.000 0.000 0.280 162 S C -1.805 172.575 174.600 -0.366 0.000 1.109 162 S CA -0.702 57.335 58.200 -0.272 0.000 0.905 162 S CB 0.859 64.034 63.200 -0.041 0.000 1.081 162 S HN 0.414 nan 8.310 nan 0.000 0.477 163 W N 2.660 124.036 121.300 0.127 0.000 2.883 163 W HA 0.333 4.993 4.660 0.000 0.000 0.335 163 W C 0.082 176.672 176.519 0.120 0.000 1.083 163 W CA -0.758 56.672 57.345 0.142 0.000 1.233 163 W CB 1.601 31.141 29.460 0.133 0.000 1.412 163 W HN 0.791 nan 8.180 nan 0.000 0.490 164 T N -1.180 113.561 114.554 0.311 0.000 2.882 164 T HA 0.172 4.522 4.350 0.000 0.000 0.287 164 T C 0.108 174.945 174.700 0.229 0.000 1.014 164 T CA -0.610 61.612 62.100 0.203 0.000 1.049 164 T CB 1.490 70.423 68.868 0.108 0.000 1.001 164 T HN 0.194 nan 8.240 nan 0.000 0.525 165 D N 1.334 121.823 120.400 0.148 0.000 2.399 165 D HA 0.020 4.660 4.640 0.000 0.000 0.241 165 D C 0.521 176.837 176.300 0.027 0.000 1.133 165 D CA 0.052 54.126 54.000 0.124 0.000 0.890 165 D CB 0.577 41.423 40.800 0.075 0.000 1.201 165 D HN 0.671 nan 8.370 nan 0.000 0.432 166 Q N 1.354 121.122 119.800 -0.053 0.000 2.304 166 Q HA -0.119 4.221 4.340 0.000 0.000 0.315 166 Q C -0.559 175.303 176.000 -0.229 0.000 1.075 166 Q CA 0.249 55.809 55.803 -0.405 0.000 0.988 166 Q CB 0.415 28.911 28.738 -0.404 0.000 1.146 166 Q HN 0.305 nan 8.270 nan 0.000 0.383 167 D N 1.278 121.520 120.400 -0.264 0.000 2.425 167 D HA -0.033 4.607 4.640 0.000 0.000 0.247 167 D C 0.900 177.132 176.300 -0.113 0.000 1.147 167 D CA 0.557 54.467 54.000 -0.151 0.000 0.879 167 D CB 0.859 41.573 40.800 -0.145 0.000 1.179 167 D HN 0.584 nan 8.370 nan 0.000 0.456 168 S N 2.845 118.504 115.700 -0.067 0.000 2.515 168 S HA -0.089 4.381 4.470 0.000 0.000 0.231 168 S C 1.311 175.886 174.600 -0.041 0.000 0.987 168 S CA 0.726 58.902 58.200 -0.041 0.000 0.936 168 S CB 0.069 63.258 63.200 -0.018 0.000 0.766 168 S HN 0.487 nan 8.310 nan 0.000 0.528 169 K N 0.634 121.002 120.400 -0.053 0.000 2.367 169 K HA 0.121 4.441 4.320 0.000 0.000 0.198 169 K C 0.868 177.432 176.600 -0.060 0.000 1.132 169 K CA 0.912 57.170 56.287 -0.048 0.000 0.941 169 K CB 0.313 32.791 32.500 -0.037 0.000 1.052 169 K HN 0.518 nan 8.250 nan 0.000 0.507 170 D N -1.517 118.838 120.400 -0.076 0.000 2.469 170 D HA 0.104 4.744 4.640 0.000 0.000 0.213 170 D C -0.121 176.106 176.300 -0.121 0.000 1.135 170 D CA -0.059 53.891 54.000 -0.082 0.000 0.834 170 D CB 0.671 41.435 40.800 -0.060 0.000 1.009 170 D HN -0.145 nan 8.370 nan 0.000 0.507 171 S N -0.577 115.033 115.700 -0.149 0.000 3.476 171 S HA -0.188 4.283 4.470 0.000 0.000 0.309 171 S C 0.575 175.021 174.600 -0.257 0.000 1.222 171 S CA 1.081 59.156 58.200 -0.209 0.000 0.922 171 S CB -2.403 60.677 63.200 -0.200 0.000 1.023 171 S HN 0.852 nan 8.310 nan 0.000 0.591 172 T N -1.219 113.202 114.554 -0.221 0.000 2.862 172 T HA 0.716 5.066 4.350 0.000 0.000 0.276 172 T C -0.202 174.219 174.700 -0.465 0.000 0.974 172 T CA -0.531 61.459 62.100 -0.183 0.000 0.966 172 T CB 0.857 69.675 68.868 -0.083 0.000 1.072 172 T HN 0.179 nan 8.240 nan 0.000 0.538 173 Y N -0.723 119.380 120.300 -0.328 0.000 2.549 173 Y HA 0.645 5.195 4.550 0.000 0.000 0.339 173 Y C 0.552 176.014 175.900 -0.730 0.000 1.053 173 Y CA -0.853 56.969 58.100 -0.463 0.000 1.105 173 Y CB 2.507 40.667 38.460 -0.500 0.000 1.258 173 Y HN 0.741 nan 8.280 nan 0.000 0.478 174 S N 2.492 118.113 115.700 -0.132 0.000 2.570 174 S HA 0.698 5.169 4.470 0.000 0.000 0.286 174 S C -1.270 173.494 174.600 0.274 0.000 1.099 174 S CA -0.891 57.337 58.200 0.046 0.000 0.913 174 S CB 1.819 65.052 63.200 0.056 0.000 1.085 174 S HN 0.655 nan 8.310 nan 0.000 0.480 175 M N 2.059 121.883 119.600 0.373 0.000 2.501 175 M HA 0.617 5.097 4.480 0.000 0.000 0.293 175 M C -1.454 174.919 176.300 0.122 0.000 1.192 175 M CA -0.347 55.036 55.300 0.139 0.000 0.886 175 M CB 2.074 34.760 32.600 0.143 0.000 1.710 175 M HN 0.628 nan 8.290 nan 0.000 0.457 176 S N 2.025 117.707 115.700 -0.030 0.000 2.532 176 S HA 0.686 5.157 4.470 0.000 0.000 0.299 176 S C -1.481 173.066 174.600 -0.089 0.000 1.105 176 S CA -0.441 57.795 58.200 0.061 0.000 1.018 176 S CB 1.806 65.113 63.200 0.178 0.000 1.021 176 S HN 0.724 nan 8.310 nan 0.000 0.483 177 S N 3.024 118.723 115.700 -0.003 0.000 2.605 177 S HA 0.673 5.143 4.470 0.000 0.000 0.308 177 S C -1.138 173.602 174.600 0.234 0.000 1.113 177 S CA -0.375 57.902 58.200 0.128 0.000 1.049 177 S CB 1.156 64.500 63.200 0.240 0.000 1.001 177 S HN 0.753 nan 8.310 nan 0.000 0.480 178 T N 5.096 119.690 114.554 0.067 0.000 2.809 178 T HA 0.449 4.799 4.350 0.000 0.000 0.284 178 T C -1.032 173.495 174.700 -0.288 0.000 0.992 178 T CA -0.404 61.641 62.100 -0.093 0.000 0.957 178 T CB 1.047 69.852 68.868 -0.105 0.000 0.942 178 T HN 0.524 nan 8.240 nan 0.000 0.439 179 L N 4.168 125.019 121.223 -0.620 0.000 2.265 179 L HA 0.618 4.958 4.340 0.000 0.000 0.289 179 L C -0.324 176.290 176.870 -0.428 0.000 1.033 179 L CA 0.170 54.574 54.840 -0.728 0.000 0.814 179 L CB 0.990 42.207 42.059 -1.404 0.000 1.203 179 L HN 0.542 nan 8.230 nan 0.000 0.423 180 T N 6.631 121.021 114.554 -0.272 0.000 2.771 180 T HA 0.676 5.026 4.350 0.000 0.000 0.281 180 T C -0.260 174.363 174.700 -0.129 0.000 0.982 180 T CA -0.292 61.696 62.100 -0.187 0.000 0.978 180 T CB 0.841 69.628 68.868 -0.135 0.000 0.930 180 T HN 0.480 nan 8.240 nan 0.000 0.447 181 L N 1.972 123.135 121.223 -0.101 0.000 2.309 181 L HA 0.630 4.970 4.340 0.000 0.000 0.261 181 L C 0.903 177.765 176.870 -0.013 0.000 1.021 181 L CA -1.379 53.449 54.840 -0.022 0.000 0.823 181 L CB 1.918 44.015 42.059 0.065 0.000 1.366 181 L HN 0.643 nan 8.230 nan 0.000 0.423 182 T N -2.996 111.573 114.554 0.025 0.000 2.900 182 T HA 0.078 4.428 4.350 0.000 0.000 0.307 182 T C 0.888 175.634 174.700 0.075 0.000 1.065 182 T CA -0.421 61.698 62.100 0.031 0.000 1.105 182 T CB 1.200 70.091 68.868 0.037 0.000 0.979 182 T HN 0.723 nan 8.240 nan 0.000 0.544 183 K N 0.879 121.316 120.400 0.062 0.000 2.074 183 K HA -0.218 4.102 4.320 0.000 0.000 0.209 183 K C 1.460 178.155 176.600 0.159 0.000 1.048 183 K CA 2.102 58.459 56.287 0.116 0.000 0.926 183 K CB -0.316 32.226 32.500 0.070 0.000 0.713 183 K HN 0.674 nan 8.250 nan 0.000 0.444 184 D N 0.507 120.967 120.400 0.100 0.000 2.092 184 D HA -0.204 4.436 4.640 0.000 0.000 0.193 184 D C 1.869 178.229 176.300 0.100 0.000 0.994 184 D CA 1.477 55.525 54.000 0.080 0.000 0.828 184 D CB -0.285 40.545 40.800 0.050 0.000 0.963 184 D HN 0.378 nan 8.370 nan 0.000 0.450 185 E N -0.105 120.170 120.200 0.126 0.000 2.085 185 E HA -0.233 4.117 4.350 0.000 0.000 0.194 185 E C 2.134 178.901 176.600 0.278 0.000 0.994 185 E CA 0.925 57.429 56.400 0.174 0.000 0.801 185 E CB -0.534 29.258 29.700 0.153 0.000 0.743 185 E HN 0.387 nan 8.360 nan 0.000 0.453 186 Y N 1.320 121.708 120.300 0.147 0.000 2.181 186 Y HA -0.113 4.438 4.550 0.000 0.000 0.288 186 Y C 1.586 177.624 175.900 0.230 0.000 1.146 186 Y CA 2.217 60.432 58.100 0.191 0.000 1.164 186 Y CB -0.107 38.382 38.460 0.047 0.000 0.982 186 Y HN 0.130 nan 8.280 nan 0.000 0.515 187 E N -0.348 119.874 120.200 0.038 0.000 2.482 187 E HA -0.066 4.284 4.350 0.000 0.000 0.196 187 E C 1.757 178.301 176.600 -0.093 0.000 1.047 187 E CA 0.124 56.481 56.400 -0.072 0.000 0.869 187 E CB -0.026 29.687 29.700 0.023 0.000 0.836 187 E HN 0.444 nan 8.360 nan 0.000 0.520 188 R N 0.306 120.747 120.500 -0.100 0.000 2.310 188 R HA 0.081 4.421 4.340 0.000 0.000 0.202 188 R C 0.147 176.069 176.300 -0.630 0.000 0.933 188 R CA 0.409 56.327 56.100 -0.303 0.000 1.054 188 R CB 0.262 30.376 30.300 -0.310 0.000 0.985 188 R HN 0.173 nan 8.270 nan 0.000 0.489 189 H N -1.817 117.200 119.070 -0.088 0.000 2.980 189 H HA 0.265 4.821 4.556 0.000 0.000 0.367 189 H C -0.016 175.207 175.328 -0.175 0.000 1.206 189 H CA -0.778 55.172 56.048 -0.162 0.000 1.126 189 H CB 1.834 31.449 29.762 -0.245 0.000 1.838 189 H HN -0.113 nan 8.280 nan 0.000 0.552 190 N N -0.066 118.573 118.700 -0.102 0.000 2.503 190 N HA -0.034 4.706 4.740 0.000 0.000 0.210 190 N C 0.241 175.680 175.510 -0.118 0.000 1.077 190 N CA 0.327 53.337 53.050 -0.066 0.000 0.855 190 N CB 0.754 39.212 38.487 -0.048 0.000 1.323 190 N HN 0.488 nan 8.380 nan 0.000 0.452 191 S N 0.154 115.667 115.700 -0.312 0.000 2.454 191 S HA 0.602 5.073 4.470 0.000 0.000 0.306 191 S C -1.211 173.018 174.600 -0.619 0.000 1.100 191 S CA -0.577 57.428 58.200 -0.325 0.000 1.087 191 S CB 0.983 64.067 63.200 -0.193 0.000 1.019 191 S HN 0.090 nan 8.310 nan 0.000 0.480 192 Y N 1.049 121.082 120.300 -0.445 0.000 2.361 192 Y HA 0.523 5.073 4.550 0.000 0.000 0.337 192 Y C 0.210 175.979 175.900 -0.217 0.000 0.965 192 Y CA -0.616 57.274 58.100 -0.350 0.000 1.091 192 Y CB 2.593 40.700 38.460 -0.588 0.000 1.182 192 Y HN 0.715 nan 8.280 nan 0.000 0.450 193 T N 2.208 116.811 114.554 0.081 0.000 2.824 193 T HA 0.283 4.633 4.350 0.000 0.000 0.282 193 T C -1.146 173.453 174.700 -0.167 0.000 0.993 193 T CA -0.573 61.514 62.100 -0.022 0.000 0.967 193 T CB 1.090 69.917 68.868 -0.069 0.000 0.960 193 T HN 0.740 nan 8.240 nan 0.000 0.441 194 c N 4.015 122.382 118.600 -0.388 0.000 2.255 194 c HA 0.598 5.168 4.570 0.000 0.000 0.326 194 c C 0.118 173.959 174.090 -0.414 0.000 1.258 194 c CA -0.427 55.435 56.329 -0.779 0.000 1.676 194 c CB -1.038 40.955 42.510 -0.862 0.000 2.314 194 c HN 1.004 nan 8.230 nan 0.000 0.509 195 E N 4.156 124.132 120.200 -0.373 0.000 2.191 195 E HA 0.677 5.027 4.350 0.000 0.000 0.263 195 E C -0.866 175.618 176.600 -0.192 0.000 0.881 195 E CA -0.280 55.990 56.400 -0.216 0.000 0.757 195 E CB 1.607 31.219 29.700 -0.147 0.000 1.147 195 E HN 0.905 nan 8.360 nan 0.000 0.414 196 A N 2.954 125.685 122.820 -0.149 0.000 2.365 196 A HA 0.596 4.916 4.320 0.000 0.000 0.318 196 A C -0.449 177.088 177.584 -0.078 0.000 1.091 196 A CA -0.726 51.237 52.037 -0.124 0.000 0.763 196 A CB 1.519 20.430 19.000 -0.148 0.000 1.248 196 A HN 0.603 nan 8.150 nan 0.000 0.442 197 T N -0.096 114.422 114.554 -0.061 0.000 2.794 197 T HA 0.643 4.993 4.350 0.000 0.000 0.280 197 T C -0.513 174.184 174.700 -0.006 0.000 0.987 197 T CA -0.414 61.666 62.100 -0.034 0.000 0.993 197 T CB 0.820 69.666 68.868 -0.037 0.000 0.939 197 T HN 0.739 nan 8.240 nan 0.000 0.449 198 H N 2.158 121.168 119.070 -0.101 0.000 2.851 198 H HA 0.307 4.864 4.556 0.000 0.000 0.372 198 H C 0.815 176.117 175.328 -0.043 0.000 1.158 198 H CA -0.817 55.172 56.048 -0.099 0.000 1.159 198 H CB 2.347 32.026 29.762 -0.138 0.000 1.757 198 H HN 0.854 nan 8.280 nan 0.000 0.546 199 K N 0.616 120.692 120.400 -0.539 0.000 2.360 199 K HA -0.088 4.232 4.320 0.000 0.000 0.201 199 K C 1.077 177.619 176.600 -0.097 0.000 1.046 199 K CA 1.858 57.983 56.287 -0.269 0.000 0.945 199 K CB -0.102 32.229 32.500 -0.281 0.000 0.750 199 K HN 0.464 nan 8.250 nan 0.000 0.464 200 T N -2.273 112.296 114.554 0.024 0.000 3.118 200 T HA 0.012 4.362 4.350 0.000 0.000 0.260 200 T C 0.687 175.444 174.700 0.095 0.000 1.139 200 T CA 0.023 62.205 62.100 0.137 0.000 1.085 200 T CB 0.136 69.180 68.868 0.294 0.000 0.934 200 T HN 0.147 nan 8.240 nan 0.000 0.518 201 S N 0.747 116.486 115.700 0.066 0.000 2.521 201 S HA 0.464 4.934 4.470 0.000 0.000 0.295 201 S C 1.190 175.797 174.600 0.013 0.000 1.098 201 S CA -0.286 57.938 58.200 0.039 0.000 0.999 201 S CB 1.766 64.991 63.200 0.041 0.000 1.034 201 S HN 0.412 nan 8.310 nan 0.000 0.483 202 T N 1.097 115.656 114.554 0.008 0.000 3.023 202 T HA 0.194 4.544 4.350 0.000 0.000 0.266 202 T C 0.748 175.444 174.700 -0.006 0.000 1.093 202 T CA 0.370 62.469 62.100 -0.001 0.000 1.129 202 T CB -0.065 68.803 68.868 0.001 0.000 0.899 202 T HN 0.332 nan 8.240 nan 0.000 0.491 203 S N 1.755 117.452 115.700 -0.005 0.000 2.638 203 S HA 0.630 5.100 4.470 0.000 0.000 0.302 203 S C -2.740 171.851 174.600 -0.015 0.000 1.096 203 S CA -1.362 56.831 58.200 -0.011 0.000 0.953 203 S CB 1.674 64.868 63.200 -0.011 0.000 1.107 203 S HN 0.125 nan 8.310 nan 0.000 0.503 204 P HA 0.222 nan 4.420 nan 0.000 0.268 204 P C -1.028 176.251 177.300 -0.035 0.000 1.208 204 P CA -0.028 63.052 63.100 -0.034 0.000 0.777 204 P CB 0.190 31.864 31.700 -0.043 0.000 0.875 205 I N 1.667 122.210 120.570 -0.045 0.000 2.304 205 I HA 0.209 4.379 4.170 0.000 0.000 0.291 205 I C -0.237 175.837 176.117 -0.072 0.000 1.018 205 I CA -0.502 60.770 61.300 -0.048 0.000 1.260 205 I CB 0.975 38.947 38.000 -0.046 0.000 1.390 205 I HN -0.048 nan 8.210 nan 0.000 0.475 206 V N 7.202 127.079 119.914 -0.061 0.000 2.417 206 V HA 0.486 4.606 4.120 0.000 0.000 0.291 206 V C -0.068 175.988 176.094 -0.063 0.000 1.024 206 V CA -0.732 61.525 62.300 -0.073 0.000 0.861 206 V CB 1.703 33.493 31.823 -0.055 0.000 0.985 206 V HN 0.544 nan 8.190 nan 0.000 0.436 207 K N 3.328 123.679 120.400 -0.080 0.000 2.471 207 K HA 0.688 5.008 4.320 0.000 0.000 0.252 207 K C -0.726 175.861 176.600 -0.020 0.000 0.938 207 K CA -0.310 55.948 56.287 -0.047 0.000 0.796 207 K CB 2.303 34.768 32.500 -0.059 0.000 1.161 207 K HN 0.853 nan 8.250 nan 0.000 0.425 208 S N 1.494 117.212 115.700 0.029 0.000 2.627 208 S HA 0.836 5.306 4.470 0.000 0.000 0.283 208 S C -0.625 174.080 174.600 0.176 0.000 1.127 208 S CA -0.923 57.307 58.200 0.051 0.000 0.863 208 S CB 1.312 64.498 63.200 -0.024 0.000 1.121 208 S HN 0.475 nan 8.310 nan 0.000 0.479 209 F N -0.950 119.068 119.950 0.113 0.000 2.629 209 F HA 0.763 5.290 4.527 0.000 0.000 0.316 209 F C -1.113 174.781 175.800 0.157 0.000 1.081 209 F CA -1.118 56.947 58.000 0.109 0.000 0.954 209 F CB 1.073 40.133 39.000 0.101 0.000 1.337 209 F HN 0.441 nan 8.300 nan 0.000 0.474 210 N N 1.438 120.300 118.700 0.270 0.000 2.400 210 N HA 0.286 5.026 4.740 0.000 0.000 0.288 210 N C 0.498 176.225 175.510 0.362 0.000 1.024 210 N CA -0.681 52.480 53.050 0.185 0.000 0.894 210 N CB 2.267 40.816 38.487 0.104 0.000 1.173 210 N HN 0.820 nan 8.380 nan 0.000 0.487 211 R N 1.473 122.162 120.500 0.315 0.000 2.200 211 R HA -0.082 4.258 4.340 0.000 0.000 0.234 211 R C -0.177 176.234 176.300 0.185 0.000 1.127 211 R CA 0.858 57.142 56.100 0.306 0.000 0.989 211 R CB 0.010 30.377 30.300 0.111 0.000 0.869 211 R HN 0.546 nan 8.270 nan 0.000 0.459 212 N N 0.000 118.780 118.700 0.133 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.104 53.050 0.089 0.000 0.885 212 N CB 0.000 38.526 38.487 0.065 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667