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 3mux_1_A DATA FIRST_RESID 2 DATA SEQUENCE TNIQKRFYKG RVALNVLANN IENAKDIFEA AEGYVVVGVL SKDYPTVEEA DATA SEQUENCE VTAXKAYGKE IDDAVSIGLG AGDNRQAAVV AEIAKHYSGS HINQVFPSVG DATA SEQUENCE ATRANLGGKD SWINSLVSPT GKVGYVNIST GPISAAGEEK AIVPIKTAIA DATA SEQUENCE LVRDXGGNSL KYFPXKGLAH EEEYRAVAKA CAEEGFALEP TGGIDKENFE DATA SEQUENCE TILRIALEAN VEQVIPHVYS SIIDKETGNT KTEDVRELLA VVKKLVDQYA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.763 174.700 0.105 0.000 1.109 2 T CA 0.000 62.159 62.100 0.098 0.000 1.349 2 T CB 0.000 68.909 68.868 0.068 0.000 0.612 3 N N 1.655 120.413 118.700 0.096 0.000 2.069 3 N HA 0.049 4.789 4.740 -0.000 0.000 0.191 3 N C 1.733 177.293 175.510 0.083 0.000 1.031 3 N CA 1.498 54.595 53.050 0.079 0.000 0.852 3 N CB 0.078 38.598 38.487 0.055 0.000 1.018 3 N HN 0.351 nan 8.380 nan 0.000 0.423 4 I N 1.042 121.671 120.570 0.099 0.000 2.756 4 I HA -0.189 3.981 4.170 -0.000 0.000 0.262 4 I C 1.542 177.731 176.117 0.120 0.000 1.225 4 I CA 0.737 62.059 61.300 0.036 0.000 1.472 4 I CB 0.017 37.996 38.000 -0.036 0.000 1.094 4 I HN 0.191 nan 8.210 nan 0.000 0.454 5 Q N 0.979 120.904 119.800 0.209 0.000 2.170 5 Q HA -0.236 4.104 4.340 -0.000 0.000 0.203 5 Q C 1.921 178.083 176.000 0.270 0.000 0.976 5 Q CA 1.332 57.313 55.803 0.296 0.000 0.858 5 Q CB -0.292 28.551 28.738 0.175 0.000 0.907 5 Q HN 0.572 nan 8.270 nan 0.000 0.433 6 K N 0.327 120.822 120.400 0.159 0.000 2.280 6 K HA -0.074 4.246 4.320 -0.000 0.000 0.202 6 K C 1.750 178.427 176.600 0.128 0.000 1.047 6 K CA 0.654 57.017 56.287 0.125 0.000 0.942 6 K CB 0.067 32.614 32.500 0.078 0.000 0.739 6 K HN 0.068 nan 8.250 nan 0.000 0.457 7 R N 0.150 120.692 120.500 0.071 0.000 2.297 7 R HA 0.092 4.431 4.340 -0.000 0.000 0.197 7 R C 0.005 176.315 176.300 0.017 0.000 0.943 7 R CA 0.302 56.384 56.100 -0.030 0.000 1.038 7 R CB 0.023 30.188 30.300 -0.226 0.000 0.957 7 R HN 0.072 nan 8.270 nan 0.000 0.484 8 F N 0.856 120.898 119.950 0.153 0.000 2.411 8 F HA 0.134 4.661 4.527 -0.000 0.000 0.355 8 F C 0.545 176.381 175.800 0.060 0.000 1.117 8 F CA -1.394 56.658 58.000 0.086 0.000 1.139 8 F CB 0.357 39.351 39.000 -0.009 0.000 1.120 8 F HN -0.069 nan 8.300 nan 0.000 0.493 9 Y N 5.285 125.493 120.300 -0.152 0.000 2.650 9 Y HA 0.042 4.592 4.550 -0.000 0.000 0.331 9 Y C 0.932 176.726 175.900 -0.177 0.000 1.165 9 Y CA -0.651 57.081 58.100 -0.613 0.000 1.473 9 Y CB 0.126 38.123 38.460 -0.772 0.000 1.224 9 Y HN 0.703 nan 8.280 nan 0.000 0.533 10 K N 4.420 124.346 120.400 -0.790 0.000 2.975 10 K HA -0.272 4.048 4.320 -0.000 0.000 0.257 10 K C 0.971 177.459 176.600 -0.187 0.000 1.005 10 K CA 0.789 56.781 56.287 -0.492 0.000 0.738 10 K CB -1.868 30.265 32.500 -0.613 0.000 1.236 10 K HN 1.281 nan 8.250 nan 0.000 0.483 11 G N -0.348 108.417 108.800 -0.059 0.000 2.189 11 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.267 11 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.267 11 G C 0.853 175.693 174.900 -0.100 0.000 0.975 11 G CA 0.757 45.831 45.100 -0.043 0.000 0.644 11 G HN 0.329 nan 8.290 nan 0.000 0.537 12 R N -1.121 119.396 120.500 0.029 0.000 2.194 12 R HA 0.417 4.757 4.340 -0.000 0.000 0.194 12 R C 0.528 176.985 176.300 0.261 0.000 0.985 12 R CA 1.056 57.190 56.100 0.057 0.000 1.104 12 R CB 0.356 30.691 30.300 0.057 0.000 1.092 12 R HN 0.511 nan 8.270 nan 0.000 0.555 13 V N 1.000 121.139 119.914 0.376 0.000 2.668 13 V HA 0.665 4.785 4.120 -0.000 0.000 0.304 13 V C -0.975 175.224 176.094 0.175 0.000 1.071 13 V CA -1.182 61.311 62.300 0.321 0.000 0.894 13 V CB 1.858 33.794 31.823 0.187 0.000 1.008 13 V HN 0.279 nan 8.190 nan 0.000 0.425 14 A N 5.078 127.848 122.820 -0.083 0.000 2.365 14 A HA 0.924 5.244 4.320 -0.000 0.000 0.318 14 A C -0.823 176.660 177.584 -0.168 0.000 1.091 14 A CA -0.622 51.228 52.037 -0.312 0.000 0.763 14 A CB 1.124 19.582 19.000 -0.903 0.000 1.248 14 A HN 0.802 nan 8.150 nan 0.000 0.442 15 L N 1.867 123.027 121.223 -0.104 0.000 2.418 15 L HA 0.358 4.698 4.340 -0.000 0.000 0.265 15 L C 0.337 177.090 176.870 -0.196 0.000 1.143 15 L CA -0.601 54.193 54.840 -0.077 0.000 0.809 15 L CB 0.703 42.736 42.059 -0.043 0.000 1.124 15 L HN 0.745 nan 8.230 nan 0.000 0.456 16 N N 1.954 120.511 118.700 -0.239 0.000 2.448 16 N HA 0.500 5.239 4.740 -0.000 0.000 0.279 16 N C -1.330 174.101 175.510 -0.132 0.000 1.025 16 N CA -0.287 52.548 53.050 -0.357 0.000 0.898 16 N CB 1.840 39.788 38.487 -0.898 0.000 1.303 16 N HN 0.413 nan 8.380 nan 0.000 0.495 17 V N 1.127 121.025 119.914 -0.026 0.000 3.102 17 V HA 0.664 4.784 4.120 -0.000 0.000 0.312 17 V C -0.285 175.851 176.094 0.069 0.000 1.135 17 V CA -0.979 61.378 62.300 0.095 0.000 1.022 17 V CB 1.771 33.620 31.823 0.043 0.000 1.056 17 V HN 0.357 nan 8.190 nan 0.000 0.436 18 L N 2.210 123.473 121.223 0.067 0.000 2.421 18 L HA 0.860 5.200 4.340 -0.000 0.000 0.263 18 L C 0.518 177.394 176.870 0.010 0.000 1.122 18 L CA -0.263 54.559 54.840 -0.029 0.000 0.804 18 L CB 1.390 43.379 42.059 -0.116 0.000 1.150 18 L HN 1.011 nan 8.230 nan 0.000 0.457 19 A N 0.880 123.708 122.820 0.013 0.000 2.355 19 A HA 0.368 4.688 4.320 -0.000 0.000 0.324 19 A C 0.262 177.898 177.584 0.086 0.000 1.117 19 A CA -0.593 51.493 52.037 0.081 0.000 0.785 19 A CB 1.250 20.362 19.000 0.186 0.000 1.254 19 A HN 0.746 nan 8.150 nan 0.000 0.453 20 N N 0.621 119.371 118.700 0.083 0.000 2.300 20 N HA -0.032 4.707 4.740 -0.000 0.000 0.179 20 N C 0.066 175.641 175.510 0.109 0.000 1.016 20 N CA 1.647 54.736 53.050 0.065 0.000 0.876 20 N CB -0.114 38.394 38.487 0.035 0.000 0.979 20 N HN 0.888 nan 8.380 nan 0.000 0.432 21 N N -2.140 116.651 118.700 0.151 0.000 3.356 21 N HA 0.023 4.763 4.740 -0.000 0.000 0.246 21 N C 0.055 175.541 175.510 -0.040 0.000 1.480 21 N CA -0.591 52.518 53.050 0.098 0.000 0.877 21 N CB 0.025 38.517 38.487 0.008 0.000 1.431 21 N HN -0.079 nan 8.380 nan 0.000 0.500 22 I N 0.214 120.560 120.570 -0.373 0.000 2.315 22 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 22 I C 2.057 178.052 176.117 -0.203 0.000 1.117 22 I CA 1.459 62.428 61.300 -0.551 0.000 1.404 22 I CB -0.029 37.565 38.000 -0.676 0.000 1.071 22 I HN 0.678 nan 8.210 nan 0.000 0.419 23 E N 0.524 120.648 120.200 -0.126 0.000 2.110 23 E HA -0.310 4.040 4.350 -0.000 0.000 0.193 23 E C 1.637 178.226 176.600 -0.019 0.000 0.988 23 E CA 1.651 58.014 56.400 -0.063 0.000 0.804 23 E CB -0.906 28.764 29.700 -0.049 0.000 0.745 23 E HN 0.489 nan 8.360 nan 0.000 0.458 24 N N 1.715 120.416 118.700 0.002 0.000 2.142 24 N HA -0.092 4.647 4.740 -0.000 0.000 0.186 24 N C 1.895 177.443 175.510 0.063 0.000 1.023 24 N CA 2.071 55.141 53.050 0.034 0.000 0.852 24 N CB -0.325 38.189 38.487 0.045 0.000 0.998 24 N HN 0.266 nan 8.380 nan 0.000 0.424 25 A N 0.675 123.550 122.820 0.091 0.000 1.908 25 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 25 A C 2.118 179.762 177.584 0.101 0.000 1.181 25 A CA 1.632 53.751 52.037 0.135 0.000 0.627 25 A CB -0.506 18.643 19.000 0.249 0.000 0.818 25 A HN 0.404 nan 8.150 nan 0.000 0.445 26 K N -0.827 119.600 120.400 0.046 0.000 2.097 26 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 26 K C 1.762 178.423 176.600 0.102 0.000 1.050 26 K CA 1.293 57.617 56.287 0.061 0.000 0.938 26 K CB -0.183 32.321 32.500 0.006 0.000 0.718 26 K HN 0.428 nan 8.250 nan 0.000 0.442 27 D N 1.086 121.524 120.400 0.064 0.000 2.117 27 D HA -0.078 4.562 4.640 -0.000 0.000 0.198 27 D C 1.739 178.075 176.300 0.059 0.000 0.982 27 D CA 0.881 54.910 54.000 0.049 0.000 0.828 27 D CB 0.026 40.842 40.800 0.027 0.000 0.967 27 D HN 0.091 nan 8.370 nan 0.000 0.464 28 I N -0.237 120.379 120.570 0.077 0.000 2.179 28 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 28 I C 2.191 178.368 176.117 0.100 0.000 1.088 28 I CA 0.696 62.040 61.300 0.073 0.000 1.357 28 I CB -0.315 37.735 38.000 0.083 0.000 1.051 28 I HN -0.032 nan 8.210 nan 0.000 0.409 29 F N 1.694 121.633 119.950 -0.018 0.000 2.126 29 F HA -0.248 4.279 4.527 -0.000 0.000 0.299 29 F C 2.589 178.363 175.800 -0.043 0.000 1.096 29 F CA 1.786 59.767 58.000 -0.033 0.000 1.255 29 F CB -0.256 38.729 39.000 -0.025 0.000 0.997 29 F HN 0.057 nan 8.300 nan 0.000 0.479 30 E N 0.534 120.769 120.200 0.058 0.000 2.051 30 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 30 E C 2.286 178.838 176.600 -0.080 0.000 0.991 30 E CA 1.210 57.588 56.400 -0.037 0.000 0.799 30 E CB -0.407 29.307 29.700 0.023 0.000 0.748 30 E HN 0.405 nan 8.360 nan 0.000 0.449 31 A N 1.009 123.803 122.820 -0.044 0.000 1.933 31 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 31 A C 2.232 179.773 177.584 -0.073 0.000 1.175 31 A CA 1.842 53.850 52.037 -0.049 0.000 0.628 31 A CB -0.444 18.538 19.000 -0.031 0.000 0.814 31 A HN 0.306 nan 8.150 nan 0.000 0.444 32 A N -1.058 121.701 122.820 -0.102 0.000 2.251 32 A HA 0.310 4.630 4.320 -0.000 0.000 0.209 32 A C 0.604 178.105 177.584 -0.137 0.000 1.187 32 A CA 0.723 52.702 52.037 -0.097 0.000 0.823 32 A CB -0.532 18.413 19.000 -0.092 0.000 0.846 32 A HN 0.584 nan 8.150 nan 0.000 0.486 33 E N -2.351 117.708 120.200 -0.235 0.000 2.440 33 E HA -0.271 4.079 4.350 -0.000 0.000 0.246 33 E C 0.901 177.075 176.600 -0.710 0.000 1.165 33 E CA 0.458 56.658 56.400 -0.333 0.000 0.726 33 E CB -2.139 27.492 29.700 -0.115 0.000 1.271 33 E HN 1.501 nan 8.360 nan 0.000 0.397 34 G N -0.751 107.472 108.800 -0.961 0.000 2.184 34 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.264 34 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.264 34 G C 0.033 174.511 174.900 -0.704 0.000 0.975 34 G CA 0.494 44.785 45.100 -1.347 0.000 0.642 34 G HN 0.346 nan 8.290 nan 0.000 0.536 35 Y N 0.003 120.136 120.300 -0.278 0.000 2.903 35 Y HA 0.618 5.168 4.550 -0.000 0.000 0.387 35 Y C 0.731 176.531 175.900 -0.168 0.000 1.189 35 Y CA -0.153 57.855 58.100 -0.153 0.000 1.856 35 Y CB 0.347 38.773 38.460 -0.056 0.000 1.917 35 Y HN 0.303 nan 8.280 nan 0.000 0.448 36 V N 0.667 120.551 119.914 -0.051 0.000 3.077 36 V HA 0.704 4.824 4.120 -0.000 0.000 0.299 36 V C -1.423 174.655 176.094 -0.027 0.000 1.276 36 V CA -1.027 61.240 62.300 -0.055 0.000 0.993 36 V CB 2.432 34.249 31.823 -0.009 0.000 1.076 36 V HN 0.000 nan 8.190 nan 0.000 0.434 37 V N 3.559 123.394 119.914 -0.132 0.000 2.555 37 V HA 0.865 4.985 4.120 -0.000 0.000 0.302 37 V C -0.668 175.369 176.094 -0.096 0.000 1.038 37 V CA -0.645 61.585 62.300 -0.117 0.000 0.887 37 V CB 1.528 33.206 31.823 -0.240 0.000 0.991 37 V HN 0.664 nan 8.190 nan 0.000 0.434 38 V N 3.932 123.828 119.914 -0.030 0.000 2.370 38 V HA 0.694 4.814 4.120 -0.000 0.000 0.283 38 V C 1.076 177.136 176.094 -0.056 0.000 1.023 38 V CA 0.145 62.436 62.300 -0.015 0.000 0.857 38 V CB 1.363 33.213 31.823 0.045 0.000 0.985 38 V HN 1.217 nan 8.190 nan 0.000 0.443 39 G N 3.859 112.621 108.800 -0.063 0.000 2.380 39 G HA2 0.492 4.452 3.960 -0.000 0.000 0.262 39 G HA3 0.492 4.452 3.960 -0.000 0.000 0.262 39 G C -0.689 174.122 174.900 -0.150 0.000 1.243 39 G CA -0.115 44.936 45.100 -0.082 0.000 0.865 39 G HN 0.577 nan 8.290 nan 0.000 0.513 40 V N 3.761 123.577 119.914 -0.164 0.000 2.531 40 V HA 0.372 4.492 4.120 -0.000 0.000 0.301 40 V C 0.041 176.101 176.094 -0.056 0.000 1.034 40 V CA -0.700 61.473 62.300 -0.212 0.000 0.865 40 V CB 1.693 33.251 31.823 -0.442 0.000 0.995 40 V HN 0.611 nan 8.190 nan 0.000 0.424 41 L N 3.638 124.862 121.223 0.001 0.000 2.275 41 L HA 0.334 4.674 4.340 -0.000 0.000 0.288 41 L C 1.700 178.648 176.870 0.129 0.000 1.046 41 L CA -0.252 54.601 54.840 0.021 0.000 0.805 41 L CB 1.914 43.949 42.059 -0.039 0.000 1.193 41 L HN 0.892 nan 8.230 nan 0.000 0.426 42 S N 2.362 118.127 115.700 0.108 0.000 2.383 42 S HA -0.244 4.226 4.470 -0.000 0.000 0.229 42 S C 1.527 176.218 174.600 0.152 0.000 1.030 42 S CA 1.433 59.724 58.200 0.151 0.000 1.002 42 S CB -0.363 62.890 63.200 0.089 0.000 0.829 42 S HN 0.815 nan 8.310 nan 0.000 0.467 43 K N 0.839 121.277 120.400 0.063 0.000 2.439 43 K HA 0.048 4.368 4.320 -0.000 0.000 0.197 43 K C 0.547 177.116 176.600 -0.050 0.000 1.041 43 K CA 1.190 57.487 56.287 0.016 0.000 0.970 43 K CB -0.210 32.288 32.500 -0.004 0.000 0.773 43 K HN 0.152 nan 8.250 nan 0.000 0.479 44 D N 0.007 120.329 120.400 -0.130 0.000 2.349 44 D HA 0.035 4.675 4.640 -0.000 0.000 0.224 44 D C -0.733 175.099 176.300 -0.780 0.000 1.029 44 D CA 0.524 54.263 54.000 -0.436 0.000 0.879 44 D CB 0.060 40.537 40.800 -0.539 0.000 0.906 44 D HN 0.231 nan 8.370 nan 0.000 0.528 45 Y N -0.725 119.571 120.300 -0.006 0.000 2.477 45 Y HA 0.289 4.839 4.550 -0.000 0.000 0.347 45 Y C -1.542 174.356 175.900 -0.003 0.000 0.981 45 Y CA -2.013 56.084 58.100 -0.004 0.000 1.033 45 Y CB 1.775 40.232 38.460 -0.005 0.000 1.245 45 Y HN -0.257 nan 8.280 nan 0.000 0.455 46 P HA 0.010 nan 4.420 nan 0.000 0.231 46 P C 0.004 177.345 177.300 0.069 0.000 1.168 46 P CA 0.810 63.951 63.100 0.068 0.000 0.779 46 P CB 0.561 32.288 31.700 0.044 0.000 0.844 47 T N -4.815 109.790 114.554 0.085 0.000 2.883 47 T HA 0.376 4.726 4.350 -0.000 0.000 0.296 47 T C 0.998 175.724 174.700 0.044 0.000 1.117 47 T CA -0.697 61.433 62.100 0.050 0.000 1.006 47 T CB 1.670 70.552 68.868 0.023 0.000 1.191 47 T HN -0.303 nan 8.240 nan 0.000 0.508 48 V N 1.464 121.393 119.914 0.024 0.000 2.332 48 V HA -0.067 4.053 4.120 -0.000 0.000 0.248 48 V C 3.395 179.459 176.094 -0.049 0.000 1.055 48 V CA 2.891 65.199 62.300 0.012 0.000 1.038 48 V CB -1.504 30.342 31.823 0.039 0.000 0.651 48 V HN 1.102 nan 8.190 nan 0.000 0.450 49 E N -0.135 120.020 120.200 -0.075 0.000 2.085 49 E HA -0.340 4.010 4.350 -0.000 0.000 0.194 49 E C 1.950 178.482 176.600 -0.114 0.000 0.994 49 E CA 1.811 58.141 56.400 -0.118 0.000 0.801 49 E CB -0.669 28.972 29.700 -0.099 0.000 0.743 49 E HN 0.820 nan 8.360 nan 0.000 0.453 50 E N -0.308 119.848 120.200 -0.074 0.000 2.106 50 E HA 0.051 4.401 4.350 -0.000 0.000 0.192 50 E C 2.487 178.900 176.600 -0.312 0.000 0.984 50 E CA 0.761 57.108 56.400 -0.088 0.000 0.806 50 E CB -0.160 29.573 29.700 0.055 0.000 0.750 50 E HN 0.544 nan 8.360 nan 0.000 0.458 51 A N 0.910 123.538 122.820 -0.318 0.000 1.877 51 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 51 A C 2.499 179.821 177.584 -0.438 0.000 1.186 51 A CA 1.230 52.907 52.037 -0.600 0.000 0.620 51 A CB -0.734 18.154 19.000 -0.187 0.000 0.822 51 A HN 0.119 nan 8.150 nan 0.000 0.443 52 V N -0.200 119.573 119.914 -0.236 0.000 2.287 52 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 52 V C 2.760 178.691 176.094 -0.272 0.000 1.053 52 V CA 2.539 64.727 62.300 -0.188 0.000 1.027 52 V CB -1.337 30.435 31.823 -0.086 0.000 0.646 52 V HN 0.618 nan 8.190 nan 0.000 0.447 53 T N 0.133 114.545 114.554 -0.235 0.000 2.684 53 T HA -0.048 4.302 4.350 -0.000 0.000 0.267 53 T C 1.113 175.679 174.700 -0.224 0.000 1.036 53 T CA 1.168 63.147 62.100 -0.200 0.000 1.148 53 T CB -0.330 68.452 68.868 -0.143 0.000 0.863 53 T HN 0.624 nan 8.240 nan 0.000 0.436 57 A N 0.780 123.506 122.820 -0.156 0.000 1.898 57 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 57 A C 1.730 179.271 177.584 -0.071 0.000 1.181 57 A CA 1.350 53.326 52.037 -0.101 0.000 0.620 57 A CB -0.691 18.245 19.000 -0.106 0.000 0.819 57 A HN 0.318 nan 8.150 nan 0.000 0.442 58 Y N 0.067 120.280 120.300 -0.146 0.000 2.128 58 Y HA -0.143 4.406 4.550 -0.000 0.000 0.284 58 Y C 2.802 178.632 175.900 -0.117 0.000 1.154 58 Y CA 1.221 59.254 58.100 -0.111 0.000 1.149 58 Y CB -0.619 37.789 38.460 -0.087 0.000 0.976 58 Y HN 0.366 nan 8.280 nan 0.000 0.505 59 G N -0.175 108.667 108.800 0.069 0.000 2.432 59 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.219 59 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.219 59 G C 1.858 176.756 174.900 -0.005 0.000 1.135 59 G CA 1.433 46.573 45.100 0.067 0.000 0.767 59 G HN 0.410 nan 8.290 nan 0.000 0.550 60 K N 0.658 121.042 120.400 -0.027 0.000 2.147 60 K HA -0.022 4.298 4.320 -0.000 0.000 0.205 60 K C 2.134 178.692 176.600 -0.069 0.000 1.049 60 K CA 1.872 58.134 56.287 -0.041 0.000 0.936 60 K CB -0.362 32.108 32.500 -0.049 0.000 0.722 60 K HN 0.396 nan 8.250 nan 0.000 0.446 61 E N -0.548 119.594 120.200 -0.097 0.000 2.276 61 E HA 0.102 4.452 4.350 -0.000 0.000 0.193 61 E C 1.383 177.855 176.600 -0.213 0.000 0.983 61 E CA 1.057 57.383 56.400 -0.124 0.000 0.861 61 E CB 0.337 29.962 29.700 -0.125 0.000 0.817 61 E HN 0.847 nan 8.360 nan 0.000 0.485 62 I N -1.608 118.768 120.570 -0.323 0.000 3.283 62 I HA 0.344 4.513 4.170 -0.000 0.000 0.342 62 I C -0.503 175.197 176.117 -0.696 0.000 1.510 62 I CA -0.352 60.470 61.300 -0.797 0.000 1.006 62 I CB 0.313 37.768 38.000 -0.909 0.000 1.596 62 I HN -0.251 nan 8.210 nan 0.000 0.509 63 D N 2.419 122.632 120.400 -0.312 0.000 2.772 63 D HA -0.273 4.367 4.640 -0.000 0.000 0.233 63 D C 0.298 176.551 176.300 -0.078 0.000 1.143 63 D CA 1.593 55.513 54.000 -0.134 0.000 0.700 63 D CB -0.817 39.957 40.800 -0.043 0.000 1.076 63 D HN 0.776 nan 8.370 nan 0.000 0.430 64 D N -2.624 117.744 120.400 -0.054 0.000 2.983 64 D HA -0.224 4.416 4.640 -0.000 0.000 0.225 64 D C 0.416 176.724 176.300 0.014 0.000 1.174 64 D CA 1.215 55.242 54.000 0.043 0.000 0.831 64 D CB -1.478 39.364 40.800 0.070 0.000 1.104 64 D HN 0.634 nan 8.370 nan 0.000 0.421 65 A N 0.401 123.182 122.820 -0.064 0.000 3.033 65 A HA 0.381 4.700 4.320 -0.000 0.000 0.250 65 A C 0.604 178.186 177.584 -0.002 0.000 1.633 65 A CA -0.139 51.886 52.037 -0.022 0.000 1.290 65 A CB 0.205 19.218 19.000 0.022 0.000 1.048 65 A HN 0.083 nan 8.150 nan 0.000 0.648 66 V N 0.543 120.483 119.914 0.044 0.000 2.481 66 V HA 0.398 4.517 4.120 -0.000 0.000 0.286 66 V C 0.615 176.755 176.094 0.077 0.000 1.042 66 V CA -0.304 62.034 62.300 0.062 0.000 0.928 66 V CB 1.730 33.657 31.823 0.173 0.000 0.986 66 V HN 0.495 nan 8.190 nan 0.000 0.462 67 S N 5.803 121.537 115.700 0.055 0.000 2.448 67 S HA 0.547 5.016 4.470 -0.000 0.000 0.320 67 S C -0.395 174.281 174.600 0.127 0.000 1.071 67 S CA -0.650 57.644 58.200 0.157 0.000 1.113 67 S CB 0.082 63.326 63.200 0.074 0.000 0.972 67 S HN 0.517 nan 8.310 nan 0.000 0.465 68 I N 4.923 125.580 120.570 0.145 0.000 2.436 68 I HA 0.299 4.469 4.170 -0.000 0.000 0.289 68 I C 1.176 177.351 176.117 0.096 0.000 1.083 68 I CA -0.187 61.172 61.300 0.098 0.000 1.372 68 I CB 0.560 38.615 38.000 0.093 0.000 1.408 68 I HN 0.670 nan 8.210 nan 0.000 0.516 69 G N 5.625 114.459 108.800 0.057 0.000 2.400 69 G HA2 0.529 4.488 3.960 -0.000 0.000 0.333 69 G HA3 0.529 4.488 3.960 -0.000 0.000 0.333 69 G C 0.544 175.458 174.900 0.024 0.000 1.143 69 G CA -0.604 44.520 45.100 0.040 0.000 0.914 69 G HN 0.633 nan 8.290 nan 0.000 0.480 70 L N 1.512 122.744 121.223 0.015 0.000 2.131 70 L HA 0.267 4.606 4.340 -0.000 0.000 0.206 70 L C 1.529 178.390 176.870 -0.015 0.000 1.087 70 L CA 1.099 55.943 54.840 0.006 0.000 0.767 70 L CB -0.412 41.649 42.059 0.003 0.000 0.917 70 L HN 0.866 nan 8.230 nan 0.000 0.441 71 G N -0.387 108.382 108.800 -0.051 0.000 3.055 71 G HA2 0.188 4.148 3.960 -0.000 0.000 0.654 71 G HA3 0.188 4.148 3.960 -0.000 0.000 0.654 71 G C 0.391 175.257 174.900 -0.057 0.000 1.134 71 G CA -0.358 44.697 45.100 -0.075 0.000 1.049 71 G HN 0.731 nan 8.290 nan 0.000 0.458 72 A N 1.084 123.852 122.820 -0.087 0.000 2.783 72 A HA 0.349 4.669 4.320 -0.000 0.000 0.292 72 A C 2.679 180.206 177.584 -0.095 0.000 1.495 72 A CA 1.817 53.837 52.037 -0.028 0.000 0.787 72 A CB -1.335 17.736 19.000 0.118 0.000 1.017 72 A HN 3.123 nan 8.150 nan 0.000 0.516 73 G N -1.154 107.511 108.800 -0.225 0.000 2.168 73 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.257 73 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.257 73 G C -0.033 174.883 174.900 0.027 0.000 0.997 73 G CA 1.076 46.087 45.100 -0.149 0.000 0.708 73 G HN 1.753 nan 8.290 nan 0.000 0.520 74 D N 0.727 121.145 120.400 0.029 0.000 2.426 74 D HA 0.149 4.788 4.640 -0.000 0.000 0.261 74 D C 1.703 178.032 176.300 0.048 0.000 1.245 74 D CA 0.243 54.273 54.000 0.051 0.000 0.917 74 D CB 0.041 40.862 40.800 0.035 0.000 1.123 74 D HN 0.454 nan 8.370 nan 0.000 0.508 75 N N 3.616 122.353 118.700 0.061 0.000 2.512 75 N HA -0.144 4.595 4.740 -0.000 0.000 0.183 75 N C 1.120 176.658 175.510 0.046 0.000 1.073 75 N CA 0.699 53.783 53.050 0.057 0.000 0.911 75 N CB -0.104 38.423 38.487 0.067 0.000 0.964 75 N HN 0.332 nan 8.380 nan 0.000 0.447 76 R N -0.509 120.016 120.500 0.041 0.000 2.237 76 R HA 0.083 4.422 4.340 -0.000 0.000 0.219 76 R C 1.000 177.320 176.300 0.034 0.000 1.080 76 R CA 0.794 56.915 56.100 0.035 0.000 0.995 76 R CB -0.023 30.296 30.300 0.031 0.000 0.875 76 R HN 0.353 nan 8.270 nan 0.000 0.462 77 Q N -0.558 119.263 119.800 0.034 0.000 2.319 77 Q HA 0.209 4.548 4.340 -0.000 0.000 0.202 77 Q C 1.649 177.670 176.000 0.035 0.000 0.896 77 Q CA 0.363 56.187 55.803 0.035 0.000 0.942 77 Q CB 0.926 29.683 28.738 0.032 0.000 1.083 77 Q HN 0.271 nan 8.270 nan 0.000 0.510 78 A N 1.249 124.091 122.820 0.036 0.000 1.883 78 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 78 A C 2.250 179.851 177.584 0.028 0.000 1.186 78 A CA 1.938 53.995 52.037 0.033 0.000 0.624 78 A CB -0.518 18.504 19.000 0.038 0.000 0.822 78 A HN 0.346 nan 8.150 nan 0.000 0.444 79 A N -0.771 122.066 122.820 0.029 0.000 1.969 79 A HA 0.068 4.388 4.320 -0.000 0.000 0.218 79 A C 2.203 179.807 177.584 0.032 0.000 1.169 79 A CA 1.635 53.688 52.037 0.027 0.000 0.635 79 A CB -0.779 18.237 19.000 0.026 0.000 0.810 79 A HN 0.377 nan 8.150 nan 0.000 0.445 80 V N -0.493 119.444 119.914 0.039 0.000 2.307 80 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 80 V C 2.556 178.681 176.094 0.052 0.000 1.045 80 V CA 1.954 64.283 62.300 0.049 0.000 1.024 80 V CB -0.751 31.103 31.823 0.051 0.000 0.651 80 V HN 0.366 nan 8.190 nan 0.000 0.449 81 V N 0.348 120.288 119.914 0.044 0.000 2.343 81 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 81 V C 2.719 178.831 176.094 0.029 0.000 1.051 81 V CA 2.014 64.339 62.300 0.042 0.000 1.036 81 V CB -1.100 30.744 31.823 0.036 0.000 0.654 81 V HN 0.562 nan 8.190 nan 0.000 0.451 82 A N -0.121 122.710 122.820 0.018 0.000 1.940 82 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 82 A C 2.192 179.774 177.584 -0.002 0.000 1.176 82 A CA 2.133 54.170 52.037 0.000 0.000 0.631 82 A CB -0.480 18.517 19.000 -0.004 0.000 0.814 82 A HN 0.562 nan 8.150 nan 0.000 0.446 83 E N 0.273 120.487 120.200 0.023 0.000 2.072 83 E HA -0.101 4.248 4.350 -0.000 0.000 0.191 83 E C 1.685 178.328 176.600 0.071 0.000 0.985 83 E CA 1.228 57.651 56.400 0.038 0.000 0.801 83 E CB -0.418 29.330 29.700 0.080 0.000 0.750 83 E HN 0.625 nan 8.360 nan 0.000 0.452 84 I N 0.498 121.131 120.570 0.106 0.000 2.264 84 I HA -0.300 3.870 4.170 -0.000 0.000 0.248 84 I C 2.262 178.438 176.117 0.098 0.000 1.111 84 I CA 1.102 62.498 61.300 0.160 0.000 1.382 84 I CB -0.391 37.681 38.000 0.120 0.000 1.060 84 I HN 0.189 nan 8.210 nan 0.000 0.418 85 A N 0.596 123.426 122.820 0.017 0.000 2.076 85 A HA -0.226 4.093 4.320 -0.000 0.000 0.220 85 A C 2.226 179.749 177.584 -0.103 0.000 1.160 85 A CA 1.480 53.497 52.037 -0.034 0.000 0.653 85 A CB -0.465 18.510 19.000 -0.042 0.000 0.801 85 A HN 0.376 nan 8.150 nan 0.000 0.455 86 K N -1.200 119.066 120.400 -0.222 0.000 2.209 86 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 86 K C 1.338 177.687 176.600 -0.418 0.000 1.048 86 K CA 1.435 57.479 56.287 -0.406 0.000 0.940 86 K CB -0.166 31.927 32.500 -0.679 0.000 0.729 86 K HN 0.697 nan 8.250 nan 0.000 0.451 87 H N -2.850 116.247 119.070 0.045 0.000 2.855 87 H HA 0.108 4.664 4.556 -0.000 0.000 0.259 87 H C -0.431 174.985 175.328 0.147 0.000 0.972 87 H CA 0.201 56.291 56.048 0.071 0.000 1.213 87 H CB 0.606 30.402 29.762 0.057 0.000 1.451 87 H HN 0.020 nan 8.280 nan 0.000 0.484 88 Y N 0.448 120.792 120.300 0.074 0.000 2.442 88 Y HA 0.297 4.846 4.550 -0.000 0.000 0.330 88 Y C 0.094 176.005 175.900 0.018 0.000 1.100 88 Y CA -0.914 57.209 58.100 0.038 0.000 1.034 88 Y CB 1.843 40.320 38.460 0.028 0.000 1.285 88 Y HN -0.185 nan 8.280 nan 0.000 0.440 89 S N 2.916 118.232 115.700 -0.639 0.000 2.492 89 S HA 0.328 4.798 4.470 -0.000 0.000 0.218 89 S C 1.162 175.430 174.600 -0.554 0.000 1.016 89 S CA 0.411 58.348 58.200 -0.438 0.000 0.916 89 S CB -0.223 62.821 63.200 -0.261 0.000 0.791 89 S HN 1.363 nan 8.310 nan 0.000 0.513 90 G N 1.778 109.866 108.800 -1.186 0.000 2.581 90 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.291 90 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.291 90 G C 0.708 175.485 174.900 -0.205 0.000 1.277 90 G CA 0.435 45.210 45.100 -0.541 0.000 0.959 90 G HN 0.419 nan 8.290 nan 0.000 0.554 91 S N -1.005 114.675 115.700 -0.034 0.000 2.520 91 S HA 0.321 4.790 4.470 -0.000 0.000 0.219 91 S C 0.285 174.960 174.600 0.125 0.000 1.028 91 S CA 1.091 59.308 58.200 0.029 0.000 0.921 91 S CB 0.332 63.545 63.200 0.022 0.000 0.844 91 S HN 1.006 nan 8.310 nan 0.000 0.495 92 H N -0.171 118.913 119.070 0.023 0.000 3.029 92 H HA 0.603 5.158 4.556 -0.000 0.000 0.358 92 H C -1.735 173.660 175.328 0.112 0.000 1.129 92 H CA -0.625 55.484 56.048 0.102 0.000 1.230 92 H CB 0.838 30.600 29.762 0.000 0.000 1.827 92 H HN 0.022 nan 8.280 nan 0.000 0.530 93 I N 4.159 124.589 120.570 -0.234 0.000 2.499 93 I HA 0.245 4.415 4.170 -0.000 0.000 0.288 93 I C -0.610 175.421 176.117 -0.143 0.000 1.048 93 I CA -0.939 60.306 61.300 -0.091 0.000 1.062 93 I CB 1.891 39.864 38.000 -0.044 0.000 1.238 93 I HN 0.586 nan 8.210 nan 0.000 0.426 94 N N 5.552 124.271 118.700 0.032 0.000 2.472 94 N HA 0.332 5.072 4.740 -0.000 0.000 0.277 94 N C -0.662 174.870 175.510 0.037 0.000 1.081 94 N CA -0.259 52.839 53.050 0.081 0.000 0.973 94 N CB 1.828 40.408 38.487 0.156 0.000 1.105 94 N HN 0.470 nan 8.380 nan 0.000 0.470 95 Q N 0.852 120.671 119.800 0.031 0.000 2.418 95 Q HA 0.351 4.691 4.340 -0.000 0.000 0.282 95 Q C -1.140 174.892 176.000 0.053 0.000 1.044 95 Q CA -0.860 54.958 55.803 0.026 0.000 0.813 95 Q CB 1.776 30.513 28.738 -0.003 0.000 1.428 95 Q HN 0.389 nan 8.270 nan 0.000 0.402 96 V N 1.184 121.136 119.914 0.064 0.000 2.834 96 V HA 0.367 4.487 4.120 -0.000 0.000 0.301 96 V C 1.150 177.325 176.094 0.136 0.000 1.066 96 V CA -0.166 62.202 62.300 0.114 0.000 1.052 96 V CB 0.620 32.510 31.823 0.112 0.000 1.021 96 V HN 0.927 nan 8.190 nan 0.000 0.480 97 F N 4.056 124.035 119.950 0.047 0.000 2.063 97 F HA -0.049 4.478 4.527 -0.000 0.000 0.298 97 F C -0.417 175.399 175.800 0.028 0.000 1.109 97 F CA 2.765 60.791 58.000 0.043 0.000 1.212 97 F CB -1.058 37.972 39.000 0.051 0.000 0.973 97 F HN 0.543 nan 8.300 nan 0.000 0.480 98 P HA -0.012 nan 4.420 nan 0.000 0.233 98 P C 1.003 178.279 177.300 -0.040 0.000 1.167 98 P CA 1.197 64.327 63.100 0.051 0.000 0.770 98 P CB 0.085 31.881 31.700 0.160 0.000 0.837 99 S N -1.049 114.635 115.700 -0.028 0.000 2.556 99 S HA 0.062 4.532 4.470 -0.000 0.000 0.216 99 S C 1.734 176.294 174.600 -0.067 0.000 0.970 99 S CA -0.120 58.060 58.200 -0.032 0.000 0.912 99 S CB -0.492 62.709 63.200 0.001 0.000 0.790 99 S HN -0.060 nan 8.310 nan 0.000 0.504 100 V N 1.780 121.621 119.914 -0.122 0.000 2.343 100 V HA -0.143 3.977 4.120 -0.000 0.000 0.247 100 V C 2.621 178.645 176.094 -0.117 0.000 1.051 100 V CA 2.155 64.377 62.300 -0.130 0.000 1.036 100 V CB -1.270 30.437 31.823 -0.193 0.000 0.654 100 V HN 0.574 nan 8.190 nan 0.000 0.451 101 G N -0.421 108.300 108.800 -0.131 0.000 2.418 101 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 101 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 101 G C 1.769 176.627 174.900 -0.071 0.000 1.158 101 G CA 1.034 46.074 45.100 -0.101 0.000 0.771 101 G HN 0.605 nan 8.290 nan 0.000 0.545 102 A N 0.250 123.034 122.820 -0.060 0.000 1.933 102 A HA 0.000 4.320 4.320 -0.000 0.000 0.218 102 A C 2.537 180.093 177.584 -0.046 0.000 1.175 102 A CA 2.432 54.443 52.037 -0.044 0.000 0.628 102 A CB -0.868 18.113 19.000 -0.032 0.000 0.814 102 A HN 0.303 nan 8.150 nan 0.000 0.444 103 T N -0.562 113.962 114.554 -0.049 0.000 2.737 103 T HA -0.131 4.219 4.350 -0.000 0.000 0.265 103 T C 2.119 176.786 174.700 -0.054 0.000 1.038 103 T CA 1.668 63.739 62.100 -0.047 0.000 1.144 103 T CB -0.225 68.616 68.868 -0.044 0.000 0.866 103 T HN 0.511 nan 8.240 nan 0.000 0.434 104 R N 1.993 122.456 120.500 -0.061 0.000 2.073 104 R HA 0.077 4.417 4.340 -0.000 0.000 0.234 104 R C 2.387 178.656 176.300 -0.052 0.000 1.134 104 R CA 1.853 57.917 56.100 -0.058 0.000 0.952 104 R CB -1.098 29.163 30.300 -0.066 0.000 0.850 104 R HN 0.329 nan 8.270 nan 0.000 0.433 105 A N 0.681 123.470 122.820 -0.051 0.000 1.908 105 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 105 A C 1.843 179.397 177.584 -0.049 0.000 1.181 105 A CA 1.860 53.870 52.037 -0.045 0.000 0.627 105 A CB -0.714 18.261 19.000 -0.042 0.000 0.818 105 A HN 0.476 nan 8.150 nan 0.000 0.445 106 N N 0.041 118.708 118.700 -0.055 0.000 2.364 106 N HA -0.048 4.692 4.740 -0.000 0.000 0.183 106 N C 1.412 176.874 175.510 -0.079 0.000 1.022 106 N CA 0.795 53.802 53.050 -0.071 0.000 0.883 106 N CB -0.484 37.957 38.487 -0.077 0.000 0.965 106 N HN 0.538 nan 8.380 nan 0.000 0.438 107 L N -0.177 121.007 121.223 -0.064 0.000 2.265 107 L HA -0.025 4.314 4.340 -0.000 0.000 0.215 107 L C 1.139 177.979 176.870 -0.051 0.000 1.117 107 L CA 0.560 55.364 54.840 -0.061 0.000 0.782 107 L CB -0.705 41.324 42.059 -0.051 0.000 0.914 107 L HN 0.205 nan 8.230 nan 0.000 0.441 108 G N -0.037 108.735 108.800 -0.046 0.000 2.305 108 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.287 108 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.287 108 G C 0.969 175.854 174.900 -0.026 0.000 1.036 108 G CA 0.437 45.515 45.100 -0.036 0.000 0.887 108 G HN 0.715 nan 8.290 nan 0.000 0.505 109 G N -2.387 106.398 108.800 -0.025 0.000 2.199 109 G HA2 0.239 4.199 3.960 -0.000 0.000 0.254 109 G HA3 0.239 4.199 3.960 -0.000 0.000 0.254 109 G C 0.860 175.752 174.900 -0.014 0.000 0.982 109 G CA 1.552 46.642 45.100 -0.017 0.000 0.632 109 G HN 2.201 nan 8.290 nan 0.000 0.529 110 K N 0.699 121.087 120.400 -0.020 0.000 2.355 110 K HA 0.488 4.808 4.320 -0.000 0.000 0.270 110 K C 0.257 176.848 176.600 -0.016 0.000 1.003 110 K CA 0.408 56.683 56.287 -0.020 0.000 0.957 110 K CB 0.216 32.696 32.500 -0.034 0.000 0.939 110 K HN 0.446 nan 8.250 nan 0.000 0.482 111 D N 0.540 120.937 120.400 -0.005 0.000 2.343 111 D HA 0.361 5.000 4.640 -0.000 0.000 0.255 111 D C -0.450 175.859 176.300 0.015 0.000 1.187 111 D CA 0.762 54.773 54.000 0.018 0.000 0.875 111 D CB 0.647 41.466 40.800 0.031 0.000 1.136 111 D HN 0.459 nan 8.370 nan 0.000 0.469 112 S N 3.361 119.086 115.700 0.043 0.000 2.611 112 S HA 0.476 4.946 4.470 -0.000 0.000 0.268 112 S C -2.090 172.608 174.600 0.164 0.000 1.156 112 S CA -0.922 57.324 58.200 0.077 0.000 0.817 112 S CB 0.690 63.892 63.200 0.003 0.000 1.122 112 S HN 0.484 nan 8.310 nan 0.000 0.466 113 W N 4.245 125.528 121.300 -0.029 0.000 2.475 113 W HA 0.669 5.328 4.660 -0.000 0.000 0.317 113 W C -2.163 174.276 176.519 -0.133 0.000 1.046 113 W CA -0.962 56.365 57.345 -0.030 0.000 1.215 113 W CB 0.646 30.140 29.460 0.057 0.000 1.335 113 W HN 0.555 nan 8.180 nan 0.000 0.471 114 I N 6.991 127.459 120.570 -0.169 0.000 2.418 114 I HA 0.144 4.314 4.170 -0.000 0.000 0.287 114 I C 0.167 176.139 176.117 -0.241 0.000 1.008 114 I CA -0.775 60.427 61.300 -0.164 0.000 1.104 114 I CB 1.587 39.513 38.000 -0.124 0.000 1.264 114 I HN 0.402 nan 8.210 nan 0.000 0.438 115 N N 3.956 122.586 118.700 -0.116 0.000 2.434 115 N HA 0.395 5.134 4.740 -0.000 0.000 0.266 115 N C -0.706 174.815 175.510 0.018 0.000 1.223 115 N CA -0.566 52.474 53.050 -0.016 0.000 0.972 115 N CB 1.588 40.174 38.487 0.166 0.000 1.207 115 N HN 0.437 nan 8.380 nan 0.000 0.525 116 S N 0.265 116.019 115.700 0.090 0.000 2.707 116 S HA 0.342 4.812 4.470 -0.000 0.000 0.303 116 S C -0.903 173.824 174.600 0.212 0.000 1.132 116 S CA -0.917 57.367 58.200 0.139 0.000 1.046 116 S CB -0.132 63.167 63.200 0.165 0.000 1.004 116 S HN 0.576 nan 8.310 nan 0.000 0.483 117 L N 6.914 128.255 121.223 0.197 0.000 2.433 117 L HA 0.560 4.900 4.340 -0.000 0.000 0.275 117 L C -0.415 176.600 176.870 0.242 0.000 1.128 117 L CA -0.081 54.882 54.840 0.204 0.000 0.875 117 L CB 0.427 42.582 42.059 0.161 0.000 1.171 117 L HN 0.595 nan 8.230 nan 0.000 0.463 118 V N 1.052 121.109 119.914 0.238 0.000 2.962 118 V HA 0.737 4.857 4.120 -0.000 0.000 0.313 118 V C -0.340 175.856 176.094 0.170 0.000 1.099 118 V CA -0.536 61.875 62.300 0.185 0.000 0.971 118 V CB 2.057 33.993 31.823 0.189 0.000 1.028 118 V HN 0.672 nan 8.190 nan 0.000 0.430 119 S N 3.147 118.891 115.700 0.073 0.000 2.566 119 S HA 0.763 5.233 4.470 -0.000 0.000 0.298 119 S C -2.840 171.702 174.600 -0.097 0.000 1.083 119 S CA -1.207 56.940 58.200 -0.088 0.000 0.978 119 S CB 1.947 65.087 63.200 -0.100 0.000 1.073 119 S HN 0.811 nan 8.310 nan 0.000 0.491 120 P HA 0.124 nan 4.420 nan 0.000 0.268 120 P C 0.580 177.782 177.300 -0.164 0.000 1.208 120 P CA 0.066 62.987 63.100 -0.298 0.000 0.777 120 P CB 0.362 31.490 31.700 -0.954 0.000 0.875 121 T N -2.989 111.550 114.554 -0.025 0.000 2.986 121 T HA 0.325 4.674 4.350 -0.000 0.000 0.264 121 T C 1.277 176.011 174.700 0.056 0.000 0.964 121 T CA 0.437 62.549 62.100 0.020 0.000 0.895 121 T CB -0.447 68.457 68.868 0.060 0.000 1.163 121 T HN 0.599 nan 8.240 nan 0.000 0.517 122 G N 1.787 110.660 108.800 0.122 0.000 2.162 122 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 122 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 122 G C -0.073 174.885 174.900 0.096 0.000 0.976 122 G CA 0.482 45.666 45.100 0.139 0.000 0.655 122 G HN 0.846 nan 8.290 nan 0.000 0.533 123 K N 0.813 121.275 120.400 0.102 0.000 2.559 123 K HA 0.553 4.873 4.320 -0.000 0.000 0.249 123 K C 0.366 177.081 176.600 0.192 0.000 0.958 123 K CA -0.776 55.564 56.287 0.089 0.000 0.901 123 K CB 1.444 33.929 32.500 -0.026 0.000 1.124 123 K HN 0.032 nan 8.250 nan 0.000 0.437 124 V N 3.476 123.491 119.914 0.168 0.000 2.557 124 V HA 0.126 4.246 4.120 -0.000 0.000 0.301 124 V C 1.385 177.608 176.094 0.214 0.000 1.026 124 V CA 1.721 64.118 62.300 0.162 0.000 1.137 124 V CB 0.635 32.523 31.823 0.108 0.000 0.917 124 V HN 1.163 nan 8.190 nan 0.000 0.484 125 G N 4.087 112.957 108.800 0.116 0.000 2.195 125 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.224 125 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.224 125 G C -0.308 174.433 174.900 -0.265 0.000 0.990 125 G CA -0.132 44.932 45.100 -0.061 0.000 0.639 125 G HN 0.640 nan 8.290 nan 0.000 0.514 126 Y N -0.389 119.916 120.300 0.008 0.000 2.477 126 Y HA 0.608 5.158 4.550 -0.000 0.000 0.347 126 Y C 0.338 176.254 175.900 0.028 0.000 0.981 126 Y CA -0.659 57.444 58.100 0.005 0.000 1.033 126 Y CB 2.517 40.979 38.460 0.002 0.000 1.245 126 Y HN 0.574 nan 8.280 nan 0.000 0.455 127 V N -0.387 119.611 119.914 0.140 0.000 3.001 127 V HA 0.633 4.753 4.120 -0.000 0.000 0.314 127 V C -0.980 175.143 176.094 0.049 0.000 1.099 127 V CA -1.022 61.350 62.300 0.119 0.000 0.989 127 V CB 2.024 33.918 31.823 0.118 0.000 1.040 127 V HN 0.774 nan 8.190 nan 0.000 0.434 128 N N 2.174 120.887 118.700 0.022 0.000 2.414 128 N HA 0.402 5.142 4.740 -0.000 0.000 0.256 128 N C 0.348 175.795 175.510 -0.106 0.000 1.029 128 N CA -0.498 52.529 53.050 -0.038 0.000 0.948 128 N CB 0.993 39.465 38.487 -0.026 0.000 1.102 128 N HN 0.900 nan 8.380 nan 0.000 0.496 129 I N -0.194 120.227 120.570 -0.247 0.000 3.883 129 I HA 0.313 4.483 4.170 -0.000 0.000 0.326 129 I C -0.069 175.851 176.117 -0.329 0.000 1.283 129 I CA -0.238 60.736 61.300 -0.543 0.000 1.161 129 I CB 0.203 37.434 38.000 -1.282 0.000 1.012 129 I HN 0.164 nan 8.210 nan 0.000 0.421 130 S N 2.125 117.742 115.700 -0.139 0.000 4.069 130 S HA 0.116 4.586 4.470 -0.000 0.000 0.192 130 S C 1.231 175.845 174.600 0.023 0.000 1.441 130 S CA 0.342 58.521 58.200 -0.034 0.000 0.994 130 S CB -0.604 62.581 63.200 -0.026 0.000 1.456 130 S HN 0.654 nan 8.310 nan 0.000 0.458 131 T N -1.958 112.639 114.554 0.071 0.000 3.129 131 T HA 0.341 4.691 4.350 -0.000 0.000 0.267 131 T C 0.899 175.666 174.700 0.112 0.000 1.018 131 T CA -0.363 61.795 62.100 0.097 0.000 0.903 131 T CB 0.442 69.386 68.868 0.126 0.000 1.067 131 T HN 0.363 nan 8.240 nan 0.000 0.549 132 G N 1.965 110.831 108.800 0.111 0.000 2.557 132 G HA2 0.509 4.469 3.960 -0.000 0.000 0.292 132 G HA3 0.509 4.469 3.960 -0.000 0.000 0.292 132 G C -1.756 173.184 174.900 0.068 0.000 1.237 132 G CA -1.682 43.474 45.100 0.093 0.000 0.978 132 G HN -0.046 nan 8.290 nan 0.000 0.498 133 P HA -0.077 nan 4.420 nan 0.000 0.214 133 P C 1.845 179.169 177.300 0.040 0.000 1.163 133 P CA 1.081 64.208 63.100 0.045 0.000 0.883 133 P CB 0.142 31.866 31.700 0.039 0.000 0.788 134 I N -0.643 119.951 120.570 0.039 0.000 2.333 134 I HA -0.170 4.000 4.170 -0.000 0.000 0.246 134 I C 2.392 178.529 176.117 0.034 0.000 1.106 134 I CA 1.562 62.882 61.300 0.033 0.000 1.411 134 I CB -0.831 37.188 38.000 0.031 0.000 1.082 134 I HN 0.004 nan 8.210 nan 0.000 0.420 135 S N 1.568 117.293 115.700 0.043 0.000 2.382 135 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 135 S C 2.193 176.810 174.600 0.029 0.000 1.027 135 S CA 0.860 59.083 58.200 0.038 0.000 0.991 135 S CB -0.591 62.641 63.200 0.053 0.000 0.823 135 S HN 0.397 nan 8.310 nan 0.000 0.469 136 A N 1.382 124.223 122.820 0.035 0.000 2.066 136 A HA 0.512 4.832 4.320 -0.000 0.000 0.218 136 A C 2.234 179.831 177.584 0.022 0.000 1.157 136 A CA 1.159 53.213 52.037 0.029 0.000 0.670 136 A CB -0.907 18.117 19.000 0.040 0.000 0.804 136 A HN 0.818 nan 8.150 nan 0.000 0.453 137 A N -0.352 122.481 122.820 0.022 0.000 2.251 137 A HA 0.470 4.790 4.320 -0.000 0.000 0.209 137 A C 1.385 178.977 177.584 0.013 0.000 1.187 137 A CA 0.575 52.623 52.037 0.017 0.000 0.823 137 A CB -0.739 18.273 19.000 0.019 0.000 0.846 137 A HN 0.637 nan 8.150 nan 0.000 0.486 138 G N -0.792 108.016 108.800 0.013 0.000 2.594 138 G HA2 0.301 4.261 3.960 -0.000 0.000 0.243 138 G HA3 0.301 4.261 3.960 -0.000 0.000 0.243 138 G C 0.437 175.340 174.900 0.004 0.000 1.229 138 G CA -0.240 44.865 45.100 0.009 0.000 0.843 138 G HN 0.440 nan 8.290 nan 0.000 0.578 139 E N 0.091 120.293 120.200 0.003 0.000 2.208 139 E HA -0.031 4.319 4.350 -0.000 0.000 0.193 139 E C 0.441 177.039 176.600 -0.004 0.000 0.988 139 E CA 0.865 57.265 56.400 -0.000 0.000 0.828 139 E CB 0.275 29.975 29.700 -0.000 0.000 0.763 139 E HN 0.588 nan 8.360 nan 0.000 0.478 140 E N 0.298 120.495 120.200 -0.004 0.000 2.343 140 E HA 0.287 4.637 4.350 -0.000 0.000 0.270 140 E C -0.689 175.905 176.600 -0.009 0.000 0.895 140 E CA -0.805 55.590 56.400 -0.009 0.000 0.767 140 E CB 1.771 31.465 29.700 -0.010 0.000 1.248 140 E HN -0.194 nan 8.360 nan 0.000 0.440 141 K N 0.416 120.808 120.400 -0.015 0.000 2.166 141 K HA 0.540 4.860 4.320 -0.000 0.000 0.245 141 K C -0.697 175.887 176.600 -0.026 0.000 0.967 141 K CA -0.898 55.377 56.287 -0.020 0.000 0.863 141 K CB 1.759 34.245 32.500 -0.023 0.000 1.107 141 K HN 0.556 nan 8.250 nan 0.000 0.436 142 A N 2.979 125.775 122.820 -0.040 0.000 2.437 142 A HA 0.351 4.671 4.320 -0.000 0.000 0.303 142 A C -0.089 177.464 177.584 -0.051 0.000 1.324 142 A CA -0.289 51.718 52.037 -0.049 0.000 0.983 142 A CB -0.873 18.080 19.000 -0.077 0.000 1.142 142 A HN 0.603 nan 8.150 nan 0.000 0.541 143 I N 4.291 124.856 120.570 -0.009 0.000 2.330 143 I HA 0.377 4.547 4.170 -0.000 0.000 0.286 143 I C -0.118 176.082 176.117 0.139 0.000 1.025 143 I CA -0.473 60.851 61.300 0.040 0.000 1.197 143 I CB 1.405 39.410 38.000 0.009 0.000 1.358 143 I HN 0.501 nan 8.210 nan 0.000 0.467 144 V N 4.323 124.327 119.914 0.151 0.000 3.040 144 V HA 0.717 4.837 4.120 -0.000 0.000 0.312 144 V C -2.848 173.251 176.094 0.009 0.000 1.115 144 V CA -2.850 59.527 62.300 0.129 0.000 0.998 144 V CB 1.751 33.572 31.823 -0.003 0.000 1.042 144 V HN 0.329 nan 8.190 nan 0.000 0.433 145 P HA 0.335 nan 4.420 nan 0.000 0.266 145 P C 0.980 178.126 177.300 -0.257 0.000 1.195 145 P CA 0.152 62.950 63.100 -0.504 0.000 0.768 145 P CB 0.539 32.003 31.700 -0.393 0.000 0.838 146 I N 2.095 122.514 120.570 -0.252 0.000 2.151 146 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 146 I C 2.040 178.085 176.117 -0.120 0.000 1.080 146 I CA 1.859 63.073 61.300 -0.143 0.000 1.339 146 I CB -0.576 37.340 38.000 -0.139 0.000 1.039 146 I HN 0.423 nan 8.210 nan 0.000 0.409 147 K N 0.155 120.472 120.400 -0.139 0.000 2.148 147 K HA -0.147 4.173 4.320 -0.000 0.000 0.204 147 K C 2.202 178.731 176.600 -0.118 0.000 1.050 147 K CA 1.901 58.112 56.287 -0.126 0.000 0.942 147 K CB -0.364 32.065 32.500 -0.118 0.000 0.724 147 K HN 0.558 nan 8.250 nan 0.000 0.446 148 T N -1.007 113.484 114.554 -0.103 0.000 2.821 148 T HA -0.022 4.327 4.350 -0.000 0.000 0.267 148 T C 2.127 176.803 174.700 -0.040 0.000 1.046 148 T CA 0.943 63.001 62.100 -0.070 0.000 1.139 148 T CB -0.135 68.700 68.868 -0.056 0.000 0.871 148 T HN 0.133 nan 8.240 nan 0.000 0.454 149 A N 1.559 124.355 122.820 -0.039 0.000 1.898 149 A HA 0.147 4.467 4.320 -0.000 0.000 0.216 149 A C 2.392 180.002 177.584 0.043 0.000 1.181 149 A CA 1.320 53.378 52.037 0.035 0.000 0.620 149 A CB -0.836 18.168 19.000 0.007 0.000 0.819 149 A HN 0.588 nan 8.150 nan 0.000 0.442 150 I N -0.199 120.311 120.570 -0.100 0.000 2.179 150 I HA -0.304 3.865 4.170 -0.000 0.000 0.242 150 I C 2.984 178.863 176.117 -0.398 0.000 1.088 150 I CA 1.143 62.231 61.300 -0.354 0.000 1.357 150 I CB -0.341 37.390 38.000 -0.448 0.000 1.051 150 I HN 0.363 nan 8.210 nan 0.000 0.409 151 A N 0.739 123.416 122.820 -0.238 0.000 1.933 151 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 151 A C 2.296 179.808 177.584 -0.120 0.000 1.175 151 A CA 1.435 53.360 52.037 -0.187 0.000 0.628 151 A CB -0.826 18.101 19.000 -0.122 0.000 0.814 151 A HN 0.383 nan 8.150 nan 0.000 0.444 152 L N -0.647 120.556 121.223 -0.034 0.000 2.046 152 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 152 L C 2.536 179.368 176.870 -0.064 0.000 1.077 152 L CA 1.050 55.905 54.840 0.025 0.000 0.747 152 L CB -0.484 41.716 42.059 0.236 0.000 0.896 152 L HN 0.250 nan 8.230 nan 0.000 0.432 153 V N -0.251 119.634 119.914 -0.048 0.000 2.343 153 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 153 V C 2.614 178.645 176.094 -0.105 0.000 1.051 153 V CA 1.740 63.983 62.300 -0.095 0.000 1.036 153 V CB -0.659 31.209 31.823 0.075 0.000 0.654 153 V HN 0.413 nan 8.190 nan 0.000 0.451 154 R N -0.231 120.163 120.500 -0.176 0.000 2.091 154 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 154 R C 1.008 177.251 176.300 -0.095 0.000 1.136 154 R CA 1.092 57.115 56.100 -0.128 0.000 0.959 154 R CB -0.381 29.804 30.300 -0.192 0.000 0.856 154 R HN 0.515 nan 8.270 nan 0.000 0.437 158 G N -0.302 108.448 108.800 -0.083 0.000 2.502 158 G HA2 0.475 4.435 3.960 -0.000 0.000 0.305 158 G HA3 0.475 4.435 3.960 -0.000 0.000 0.305 158 G C 0.346 175.182 174.900 -0.108 0.000 1.190 158 G CA -0.457 44.581 45.100 -0.103 0.000 0.933 158 G HN 0.055 nan 8.290 nan 0.000 0.503 159 N N -1.226 117.208 118.700 -0.444 0.000 2.210 159 N HA 0.098 4.838 4.740 -0.000 0.000 0.203 159 N C 0.295 174.963 175.510 -1.404 0.000 1.175 159 N CA 0.476 52.966 53.050 -0.933 0.000 0.894 159 N CB 0.902 38.318 38.487 -1.785 0.000 1.041 159 N HN 0.593 nan 8.380 nan 0.000 0.506 160 S N -0.392 114.718 115.700 -0.983 0.000 2.611 160 S HA 0.465 4.935 4.470 -0.000 0.000 0.268 160 S C -1.342 173.175 174.600 -0.139 0.000 1.156 160 S CA -0.896 56.776 58.200 -0.881 0.000 0.817 160 S CB 1.266 64.345 63.200 -0.202 0.000 1.122 160 S HN -0.013 nan 8.310 nan 0.000 0.466 161 L N 1.549 122.819 121.223 0.079 0.000 2.275 161 L HA 0.532 4.872 4.340 -0.000 0.000 0.288 161 L C 0.187 177.191 176.870 0.223 0.000 1.046 161 L CA -0.592 54.396 54.840 0.247 0.000 0.805 161 L CB 1.334 43.564 42.059 0.285 0.000 1.193 161 L HN 0.755 nan 8.230 nan 0.000 0.426 162 K N 3.472 124.004 120.400 0.220 0.000 2.267 162 K HA 0.160 4.480 4.320 -0.000 0.000 0.282 162 K C -1.236 175.525 176.600 0.269 0.000 1.078 162 K CA -0.520 55.878 56.287 0.184 0.000 0.903 162 K CB 0.519 33.073 32.500 0.090 0.000 1.111 162 K HN 0.358 nan 8.250 nan 0.000 0.475 163 Y N 6.277 126.652 120.300 0.125 0.000 2.454 163 Y HA 0.355 4.905 4.550 -0.000 0.000 0.345 163 Y C -1.670 174.322 175.900 0.153 0.000 0.970 163 Y CA -0.977 57.205 58.100 0.136 0.000 1.204 163 Y CB 0.268 38.819 38.460 0.152 0.000 1.122 163 Y HN 0.567 nan 8.280 nan 0.000 0.514 164 F N 9.088 128.864 119.950 -0.289 0.000 2.650 164 F HA 0.649 5.176 4.527 -0.000 0.000 0.310 164 F C -2.935 172.711 175.800 -0.257 0.000 1.112 164 F CA -2.087 55.766 58.000 -0.246 0.000 0.986 164 F CB 1.930 40.867 39.000 -0.105 0.000 1.285 164 F HN 0.281 nan 8.300 nan 0.000 0.440 168 G N 1.382 110.161 108.800 -0.034 0.000 2.601 168 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.306 168 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.306 168 G C 0.388 175.264 174.900 -0.040 0.000 1.172 168 G CA 0.482 45.563 45.100 -0.032 0.000 0.966 168 G HN 0.220 nan 8.290 nan 0.000 0.542 169 L N 2.071 123.282 121.223 -0.019 0.000 2.769 169 L HA 0.501 4.841 4.340 -0.000 0.000 0.240 169 L C 2.754 179.620 176.870 -0.007 0.000 1.163 169 L CA 0.763 55.604 54.840 0.001 0.000 0.962 169 L CB 0.231 42.299 42.059 0.014 0.000 1.258 169 L HN 0.683 nan 8.230 nan 0.000 0.513 170 A N -0.882 121.908 122.820 -0.050 0.000 2.019 170 A HA -0.138 4.181 4.320 -0.000 0.000 0.219 170 A C 1.387 178.799 177.584 -0.287 0.000 1.164 170 A CA 1.169 53.104 52.037 -0.170 0.000 0.644 170 A CB -0.359 18.503 19.000 -0.230 0.000 0.805 170 A HN 0.456 nan 8.150 nan 0.000 0.449 171 H N -1.384 117.701 119.070 0.025 0.000 2.481 171 H HA 0.182 4.738 4.556 -0.000 0.000 0.273 171 H C 1.110 176.534 175.328 0.160 0.000 1.145 171 H CA 0.167 56.264 56.048 0.082 0.000 0.964 171 H CB 0.191 30.000 29.762 0.077 0.000 1.722 171 H HN 0.764 nan 8.280 nan 0.000 0.573 172 E N 1.679 121.991 120.200 0.188 0.000 2.058 172 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 172 E C 2.273 179.001 176.600 0.215 0.000 0.997 172 E CA 1.798 58.331 56.400 0.221 0.000 0.801 172 E CB 0.460 30.241 29.700 0.135 0.000 0.746 172 E HN 0.676 nan 8.360 nan 0.000 0.450 173 E N 1.118 121.407 120.200 0.148 0.000 2.077 173 E HA -0.237 4.112 4.350 -0.000 0.000 0.193 173 E C 1.708 178.383 176.600 0.125 0.000 0.989 173 E CA 1.471 57.936 56.400 0.108 0.000 0.800 173 E CB -0.699 29.050 29.700 0.081 0.000 0.746 173 E HN 0.516 nan 8.360 nan 0.000 0.452 174 E N -1.182 119.137 120.200 0.198 0.000 2.077 174 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 174 E C 2.080 178.783 176.600 0.171 0.000 0.989 174 E CA 1.267 57.793 56.400 0.211 0.000 0.800 174 E CB -0.295 29.599 29.700 0.324 0.000 0.746 174 E HN 0.694 nan 8.360 nan 0.000 0.452 175 Y N 1.851 122.233 120.300 0.137 0.000 2.181 175 Y HA -0.175 4.375 4.550 -0.000 0.000 0.288 175 Y C 2.049 177.916 175.900 -0.055 0.000 1.146 175 Y CA 1.512 59.636 58.100 0.040 0.000 1.164 175 Y CB -0.119 38.454 38.460 0.189 0.000 0.982 175 Y HN -0.161 nan 8.280 nan 0.000 0.515 176 R N 0.066 120.473 120.500 -0.154 0.000 2.103 176 R HA -0.203 4.136 4.340 -0.000 0.000 0.242 176 R C 2.539 178.710 176.300 -0.216 0.000 1.142 176 R CA 1.546 57.502 56.100 -0.241 0.000 0.960 176 R CB -0.748 29.502 30.300 -0.084 0.000 0.858 176 R HN 0.453 nan 8.270 nan 0.000 0.439 177 A N 0.490 123.231 122.820 -0.131 0.000 1.930 177 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 177 A C 2.351 179.831 177.584 -0.174 0.000 1.175 177 A CA 1.241 53.207 52.037 -0.119 0.000 0.627 177 A CB -0.406 18.557 19.000 -0.061 0.000 0.815 177 A HN 0.125 nan 8.150 nan 0.000 0.443 178 V N -0.129 119.637 119.914 -0.248 0.000 2.343 178 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 178 V C 3.052 178.991 176.094 -0.258 0.000 1.051 178 V CA 1.921 64.039 62.300 -0.303 0.000 1.036 178 V CB -1.188 30.293 31.823 -0.571 0.000 0.654 178 V HN 0.612 nan 8.190 nan 0.000 0.451 179 A N -0.325 122.283 122.820 -0.352 0.000 1.902 179 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 179 A C 2.297 179.770 177.584 -0.185 0.000 1.181 179 A CA 1.951 53.806 52.037 -0.303 0.000 0.623 179 A CB -0.443 18.275 19.000 -0.471 0.000 0.818 179 A HN 0.530 nan 8.150 nan 0.000 0.443 180 K N -0.368 119.926 120.400 -0.175 0.000 2.057 180 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 180 K C 2.294 178.839 176.600 -0.091 0.000 1.049 180 K CA 1.144 57.360 56.287 -0.117 0.000 0.931 180 K CB -0.320 32.118 32.500 -0.104 0.000 0.714 180 K HN 0.455 nan 8.250 nan 0.000 0.440 181 A N 0.950 123.709 122.820 -0.101 0.000 1.898 181 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 181 A C 2.401 179.958 177.584 -0.044 0.000 1.181 181 A CA 1.374 53.362 52.037 -0.082 0.000 0.620 181 A CB -0.911 18.028 19.000 -0.101 0.000 0.819 181 A HN 0.405 nan 8.150 nan 0.000 0.442 182 C N -1.009 118.278 119.300 -0.023 0.000 2.425 182 C HA 0.042 4.502 4.460 -0.000 0.000 0.277 182 C C 3.306 178.321 174.990 0.042 0.000 1.280 182 C CA 0.806 59.860 59.018 0.059 0.000 1.744 182 C CB -1.306 26.476 27.740 0.071 0.000 1.989 182 C HN 0.700 nan 8.230 nan 0.000 0.491 183 A N 0.573 123.386 122.820 -0.012 0.000 1.898 183 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 183 A C 2.198 179.775 177.584 -0.011 0.000 1.181 183 A CA 2.322 54.350 52.037 -0.015 0.000 0.620 183 A CB -0.904 18.071 19.000 -0.042 0.000 0.819 183 A HN 0.622 nan 8.150 nan 0.000 0.442 184 E N 0.055 120.240 120.200 -0.025 0.000 2.110 184 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 184 E C 1.680 178.267 176.600 -0.023 0.000 0.988 184 E CA 1.453 57.836 56.400 -0.029 0.000 0.804 184 E CB -0.564 29.110 29.700 -0.043 0.000 0.745 184 E HN 0.672 nan 8.360 nan 0.000 0.458 185 E N -1.016 119.175 120.200 -0.016 0.000 2.489 185 E HA 0.175 4.525 4.350 -0.000 0.000 0.193 185 E C 1.213 177.831 176.600 0.030 0.000 1.057 185 E CA 0.502 56.888 56.400 -0.023 0.000 0.866 185 E CB 0.383 30.037 29.700 -0.076 0.000 0.916 185 E HN 0.636 nan 8.360 nan 0.000 0.500 186 G N 1.936 110.769 108.800 0.056 0.000 2.273 186 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.280 186 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.280 186 G C -0.235 174.768 174.900 0.171 0.000 1.047 186 G CA 0.470 45.616 45.100 0.078 0.000 0.869 186 G HN 0.230 nan 8.290 nan 0.000 0.502 187 F N 0.598 120.532 119.950 -0.027 0.000 2.556 187 F HA 0.801 5.327 4.527 -0.000 0.000 0.327 187 F C 0.411 176.223 175.800 0.020 0.000 1.059 187 F CA -0.772 57.214 58.000 -0.023 0.000 0.953 187 F CB 1.717 40.696 39.000 -0.035 0.000 1.227 187 F HN 0.386 nan 8.300 nan 0.000 0.478 188 A N 3.154 125.756 122.820 -0.363 0.000 2.264 188 A HA 0.710 5.029 4.320 -0.000 0.000 0.304 188 A C -1.839 175.707 177.584 -0.065 0.000 1.100 188 A CA -0.486 51.484 52.037 -0.111 0.000 0.839 188 A CB 1.023 20.103 19.000 0.133 0.000 1.121 188 A HN 0.734 nan 8.150 nan 0.000 0.496 189 L N 0.101 121.395 121.223 0.118 0.000 2.436 189 L HA 0.523 4.863 4.340 -0.000 0.000 0.268 189 L C -0.947 176.069 176.870 0.243 0.000 0.974 189 L CA 0.041 54.977 54.840 0.160 0.000 0.826 189 L CB 2.006 44.142 42.059 0.128 0.000 1.291 189 L HN 0.764 nan 8.230 nan 0.000 0.406 190 E N 6.415 126.773 120.200 0.263 0.000 2.593 190 E HA 0.328 4.678 4.350 -0.000 0.000 0.232 190 E C -2.570 174.147 176.600 0.195 0.000 1.026 190 E CA -1.755 54.813 56.400 0.281 0.000 0.772 190 E CB 1.136 31.047 29.700 0.351 0.000 1.310 190 E HN 0.394 nan 8.360 nan 0.000 0.413 191 P HA 0.072 nan 4.420 nan 0.000 0.276 191 P C -0.534 176.778 177.300 0.022 0.000 1.235 191 P CA -0.084 63.087 63.100 0.119 0.000 0.772 191 P CB 1.158 32.862 31.700 0.007 0.000 0.871 192 T N 0.989 115.545 114.554 0.003 0.000 2.993 192 T HA 0.684 5.034 4.350 -0.000 0.000 0.312 192 T C -0.418 174.362 174.700 0.133 0.000 1.115 192 T CA -0.369 61.724 62.100 -0.011 0.000 1.027 192 T CB 1.720 70.510 68.868 -0.132 0.000 1.116 192 T HN 0.692 nan 8.240 nan 0.000 0.464 193 G N 0.522 109.376 108.800 0.091 0.000 3.393 193 G HA2 0.434 4.394 3.960 -0.000 0.000 0.676 193 G HA3 0.434 4.394 3.960 -0.000 0.000 0.676 193 G C 0.636 175.545 174.900 0.015 0.000 1.224 193 G CA 0.051 45.221 45.100 0.116 0.000 1.109 193 G HN 1.784 nan 8.290 nan 0.000 0.519 194 G N 0.392 109.218 108.800 0.043 0.000 2.160 194 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.251 194 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.251 194 G C 0.571 175.484 174.900 0.023 0.000 1.008 194 G CA 0.585 45.701 45.100 0.026 0.000 0.724 194 G HN 1.570 nan 8.290 nan 0.000 0.514 195 I N 1.571 122.157 120.570 0.026 0.000 2.441 195 I HA 0.456 4.626 4.170 -0.000 0.000 0.287 195 I C 0.424 176.589 176.117 0.080 0.000 1.049 195 I CA -0.206 61.129 61.300 0.059 0.000 1.381 195 I CB 0.847 38.897 38.000 0.082 0.000 1.409 195 I HN 0.391 nan 8.210 nan 0.000 0.523 196 D N 4.270 124.727 120.400 0.096 0.000 2.732 196 D HA 0.286 4.926 4.640 -0.000 0.000 0.292 196 D C 0.202 176.554 176.300 0.087 0.000 1.135 196 D CA -0.859 53.184 54.000 0.071 0.000 1.071 196 D CB 0.867 41.696 40.800 0.049 0.000 1.457 196 D HN 0.198 nan 8.370 nan 0.000 0.547 197 K N -0.640 119.782 120.400 0.036 0.000 2.209 197 K HA -0.085 4.234 4.320 -0.000 0.000 0.204 197 K C 1.261 177.906 176.600 0.076 0.000 1.048 197 K CA 1.218 57.519 56.287 0.023 0.000 0.940 197 K CB 0.035 32.525 32.500 -0.016 0.000 0.729 197 K HN 0.461 nan 8.250 nan 0.000 0.451 198 E N 0.512 120.753 120.200 0.069 0.000 2.230 198 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 198 E C 1.134 177.783 176.600 0.083 0.000 0.987 198 E CA 0.871 57.311 56.400 0.067 0.000 0.841 198 E CB 0.106 29.832 29.700 0.044 0.000 0.783 198 E HN 0.395 nan 8.360 nan 0.000 0.481 199 N N -0.244 118.514 118.700 0.097 0.000 2.205 199 N HA -0.064 4.676 4.740 -0.000 0.000 0.201 199 N C 1.214 176.791 175.510 0.112 0.000 1.128 199 N CA -0.151 52.950 53.050 0.085 0.000 0.867 199 N CB -0.447 38.069 38.487 0.049 0.000 0.996 199 N HN 0.037 nan 8.380 nan 0.000 0.503 200 F N 1.717 121.673 119.950 0.010 0.000 2.095 200 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 200 F C 2.261 178.078 175.800 0.028 0.000 1.104 200 F CA 1.704 59.711 58.000 0.012 0.000 1.232 200 F CB -0.059 38.945 39.000 0.006 0.000 0.987 200 F HN 0.174 nan 8.300 nan 0.000 0.475 201 E N -0.693 119.589 120.200 0.136 0.000 2.077 201 E HA -0.198 4.151 4.350 -0.000 0.000 0.193 201 E C 2.031 178.615 176.600 -0.027 0.000 0.989 201 E CA 1.850 58.273 56.400 0.038 0.000 0.800 201 E CB -0.223 29.548 29.700 0.119 0.000 0.746 201 E HN 0.408 nan 8.360 nan 0.000 0.452 202 T N 1.031 115.591 114.554 0.011 0.000 2.708 202 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 202 T C 1.873 176.583 174.700 0.017 0.000 1.037 202 T CA 1.346 63.460 62.100 0.023 0.000 1.146 202 T CB -0.164 68.729 68.868 0.041 0.000 0.865 202 T HN 0.186 nan 8.240 nan 0.000 0.435 203 I N 0.458 121.011 120.570 -0.028 0.000 2.252 203 I HA -0.111 4.059 4.170 -0.000 0.000 0.245 203 I C 2.275 178.398 176.117 0.009 0.000 1.102 203 I CA 0.799 62.099 61.300 -0.001 0.000 1.385 203 I CB -0.275 37.641 38.000 -0.140 0.000 1.064 203 I HN 0.168 nan 8.210 nan 0.000 0.414 204 L N 0.933 122.025 121.223 -0.218 0.000 2.056 204 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 204 L C 2.595 179.384 176.870 -0.135 0.000 1.078 204 L CA 1.684 56.384 54.840 -0.233 0.000 0.749 204 L CB -0.705 41.060 42.059 -0.490 0.000 0.901 204 L HN 0.073 nan 8.230 nan 0.000 0.433 205 R N -0.377 120.062 120.500 -0.102 0.000 2.091 205 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 205 R C 2.318 178.529 176.300 -0.149 0.000 1.136 205 R CA 1.991 58.028 56.100 -0.105 0.000 0.959 205 R CB -0.388 29.922 30.300 0.017 0.000 0.856 205 R HN 0.453 nan 8.270 nan 0.000 0.437 206 I N 0.600 121.139 120.570 -0.052 0.000 2.208 206 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 206 I C 2.542 178.539 176.117 -0.200 0.000 1.097 206 I CA 1.487 62.736 61.300 -0.086 0.000 1.363 206 I CB -0.363 37.641 38.000 0.007 0.000 1.051 206 I HN 0.306 nan 8.210 nan 0.000 0.413 207 A N 0.704 123.425 122.820 -0.164 0.000 1.898 207 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 207 A C 2.273 179.727 177.584 -0.217 0.000 1.181 207 A CA 1.311 53.239 52.037 -0.183 0.000 0.620 207 A CB -0.763 18.208 19.000 -0.049 0.000 0.819 207 A HN 0.379 nan 8.150 nan 0.000 0.442 208 L N -0.803 120.236 121.223 -0.306 0.000 2.109 208 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 208 L C 3.126 179.619 176.870 -0.628 0.000 1.086 208 L CA 1.360 55.915 54.840 -0.474 0.000 0.760 208 L CB -0.893 40.783 42.059 -0.639 0.000 0.910 208 L HN 0.587 nan 8.230 nan 0.000 0.437 209 E N 0.791 120.607 120.200 -0.640 0.000 2.160 209 E HA -0.162 4.187 4.350 -0.000 0.000 0.195 209 E C 2.152 178.657 176.600 -0.159 0.000 0.991 209 E CA 1.403 57.604 56.400 -0.331 0.000 0.810 209 E CB -0.683 28.924 29.700 -0.155 0.000 0.742 209 E HN 0.578 nan 8.360 nan 0.000 0.466 210 A N -0.119 122.594 122.820 -0.178 0.000 2.235 210 A HA 0.232 4.552 4.320 -0.000 0.000 0.208 210 A C 1.024 178.548 177.584 -0.100 0.000 1.172 210 A CA 0.823 52.782 52.037 -0.130 0.000 0.786 210 A CB -0.503 18.398 19.000 -0.163 0.000 0.804 210 A HN 0.623 nan 8.150 nan 0.000 0.479 211 N N -1.769 116.866 118.700 -0.108 0.000 2.776 211 N HA -0.131 4.609 4.740 -0.000 0.000 0.249 211 N C -0.519 174.957 175.510 -0.056 0.000 1.111 211 N CA 0.450 53.461 53.050 -0.064 0.000 0.711 211 N CB -1.740 36.731 38.487 -0.027 0.000 1.065 211 N HN 0.211 nan 8.380 nan 0.000 0.556 212 V N 0.784 120.653 119.914 -0.075 0.000 2.529 212 V HA -0.037 4.082 4.120 -0.000 0.000 0.292 212 V C 1.721 177.797 176.094 -0.029 0.000 1.028 212 V CA 0.578 62.853 62.300 -0.042 0.000 1.074 212 V CB 1.329 33.128 31.823 -0.041 0.000 0.958 212 V HN 0.270 nan 8.190 nan 0.000 0.481 213 E N 3.749 123.939 120.200 -0.017 0.000 2.072 213 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 213 E C 0.621 177.187 176.600 -0.057 0.000 0.982 213 E CA 1.410 57.789 56.400 -0.034 0.000 0.803 213 E CB 0.233 29.911 29.700 -0.037 0.000 0.755 213 E HN 0.799 nan 8.360 nan 0.000 0.453 214 Q N -0.100 119.676 119.800 -0.040 0.000 2.321 214 Q HA 0.516 4.856 4.340 -0.000 0.000 0.270 214 Q C -1.528 174.557 176.000 0.143 0.000 1.032 214 Q CA -0.789 54.981 55.803 -0.055 0.000 0.784 214 Q CB 2.887 31.450 28.738 -0.291 0.000 1.264 214 Q HN -0.072 nan 8.270 nan 0.000 0.448 215 V N 3.654 123.713 119.914 0.242 0.000 2.656 215 V HA 0.535 4.655 4.120 -0.000 0.000 0.307 215 V C -0.470 175.795 176.094 0.285 0.000 1.051 215 V CA -0.625 61.815 62.300 0.234 0.000 0.893 215 V CB 2.040 33.941 31.823 0.131 0.000 0.999 215 V HN 0.692 nan 8.190 nan 0.000 0.426 216 I N 6.313 127.037 120.570 0.257 0.000 2.537 216 I HA 0.328 4.497 4.170 -0.000 0.000 0.276 216 I C -2.530 173.723 176.117 0.226 0.000 1.063 216 I CA -1.730 59.663 61.300 0.155 0.000 1.144 216 I CB 2.122 40.178 38.000 0.093 0.000 1.252 216 I HN 0.406 nan 8.210 nan 0.000 0.480 217 P HA 0.161 nan 4.420 nan 0.000 0.276 217 P C -0.956 176.469 177.300 0.209 0.000 1.230 217 P CA -0.017 63.211 63.100 0.214 0.000 0.776 217 P CB 0.608 32.412 31.700 0.172 0.000 0.888 218 H N 0.688 119.729 119.070 -0.048 0.000 2.488 218 H HA 0.434 4.990 4.556 -0.000 0.000 0.322 218 H C -0.305 174.836 175.328 -0.312 0.000 1.078 218 H CA -0.569 55.336 56.048 -0.238 0.000 1.260 218 H CB 0.909 30.384 29.762 -0.479 0.000 1.425 218 H HN 0.018 nan 8.280 nan 0.000 0.471 219 V N 5.613 125.457 119.914 -0.117 0.000 2.409 219 V HA 0.186 4.306 4.120 -0.000 0.000 0.290 219 V C -0.704 175.468 176.094 0.130 0.000 1.017 219 V CA -0.641 61.639 62.300 -0.034 0.000 0.841 219 V CB 0.342 32.166 31.823 0.002 0.000 1.003 219 V HN 0.665 nan 8.190 nan 0.000 0.426 220 Y N 2.549 122.895 120.300 0.075 0.000 2.776 220 Y HA 0.131 4.681 4.550 -0.000 0.000 0.151 220 Y C 2.501 178.425 175.900 0.040 0.000 0.896 220 Y CA 0.263 58.397 58.100 0.057 0.000 1.592 220 Y CB -0.960 37.546 38.460 0.078 0.000 1.111 220 Y HN 0.569 nan 8.280 nan 0.000 0.408 221 S N 0.270 116.118 115.700 0.248 0.000 2.442 221 S HA -0.163 4.307 4.470 -0.000 0.000 0.236 221 S C 1.839 176.493 174.600 0.090 0.000 1.007 221 S CA 1.321 59.600 58.200 0.131 0.000 0.965 221 S CB -1.109 62.157 63.200 0.111 0.000 0.773 221 S HN 0.499 nan 8.310 nan 0.000 0.504 222 S N 2.510 118.263 115.700 0.088 0.000 2.469 222 S HA 0.005 4.475 4.470 -0.000 0.000 0.238 222 S C 1.553 176.173 174.600 0.034 0.000 0.998 222 S CA 0.807 59.040 58.200 0.054 0.000 0.957 222 S CB -1.008 62.221 63.200 0.049 0.000 0.764 222 S HN 0.940 nan 8.310 nan 0.000 0.514 223 I N -2.400 118.193 120.570 0.039 0.000 3.936 223 I HA 0.547 4.717 4.170 -0.000 0.000 0.330 223 I C -0.437 175.694 176.117 0.022 0.000 1.509 223 I CA -0.679 60.630 61.300 0.015 0.000 1.126 223 I CB 0.126 38.121 38.000 -0.009 0.000 1.115 223 I HN 0.045 nan 8.210 nan 0.000 0.424 224 I N 2.246 122.836 120.570 0.034 0.000 2.359 224 I HA 0.229 4.399 4.170 -0.000 0.000 0.294 224 I C -0.054 176.075 176.117 0.019 0.000 0.987 224 I CA -0.421 60.896 61.300 0.028 0.000 1.225 224 I CB 1.316 39.337 38.000 0.035 0.000 1.366 224 I HN 0.132 nan 8.210 nan 0.000 0.466 225 D N 6.057 126.465 120.400 0.013 0.000 2.371 225 D HA 0.025 4.664 4.640 -0.000 0.000 0.256 225 D C 1.001 177.306 176.300 0.010 0.000 1.193 225 D CA 0.181 54.187 54.000 0.009 0.000 0.881 225 D CB 1.375 42.179 40.800 0.006 0.000 1.143 225 D HN 0.691 nan 8.370 nan 0.000 0.473 226 K N 3.248 123.654 120.400 0.010 0.000 2.147 226 K HA -0.168 4.152 4.320 -0.000 0.000 0.205 226 K C 1.997 178.601 176.600 0.006 0.000 1.049 226 K CA 2.059 58.352 56.287 0.009 0.000 0.936 226 K CB -1.033 31.473 32.500 0.010 0.000 0.722 226 K HN 0.697 nan 8.250 nan 0.000 0.446 227 E N 0.470 120.672 120.200 0.004 0.000 2.051 227 E HA -0.109 4.241 4.350 -0.000 0.000 0.189 227 E C 2.220 178.821 176.600 0.001 0.000 0.979 227 E CA 2.005 58.407 56.400 0.002 0.000 0.803 227 E CB -0.924 28.777 29.700 0.002 0.000 0.761 227 E HN 0.845 nan 8.360 nan 0.000 0.451 228 T N -4.918 109.637 114.554 0.002 0.000 3.037 228 T HA 0.403 4.753 4.350 -0.000 0.000 0.252 228 T C 2.009 176.711 174.700 0.002 0.000 1.073 228 T CA 1.244 63.345 62.100 0.001 0.000 1.091 228 T CB 0.524 69.393 68.868 0.001 0.000 0.935 228 T HN 1.468 nan 8.240 nan 0.000 0.488 229 G N 1.892 110.694 108.800 0.004 0.000 2.184 229 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.264 229 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.264 229 G C -0.056 174.849 174.900 0.009 0.000 0.975 229 G CA -0.017 45.085 45.100 0.004 0.000 0.642 229 G HN 0.622 nan 8.290 nan 0.000 0.536 230 N N 1.125 119.831 118.700 0.010 0.000 2.520 230 N HA 0.377 5.117 4.740 -0.000 0.000 0.273 230 N C 0.361 175.881 175.510 0.017 0.000 1.155 230 N CA 0.319 53.378 53.050 0.015 0.000 0.967 230 N CB 0.835 39.329 38.487 0.012 0.000 1.092 230 N HN 0.154 nan 8.380 nan 0.000 0.457 231 T N 2.343 116.910 114.554 0.022 0.000 2.888 231 T HA 0.057 4.407 4.350 -0.000 0.000 0.301 231 T C 0.593 175.300 174.700 0.012 0.000 1.001 231 T CA 0.040 62.153 62.100 0.022 0.000 1.147 231 T CB 0.381 69.266 68.868 0.030 0.000 0.931 231 T HN 0.123 nan 8.240 nan 0.000 0.541 232 K N 2.592 122.994 120.400 0.003 0.000 2.312 232 K HA 0.152 4.472 4.320 -0.000 0.000 0.287 232 K C 1.695 178.287 176.600 -0.013 0.000 1.062 232 K CA -0.302 55.983 56.287 -0.005 0.000 0.934 232 K CB 0.792 33.287 32.500 -0.008 0.000 1.027 232 K HN 0.738 nan 8.250 nan 0.000 0.478 233 T N -0.701 113.846 114.554 -0.011 0.000 2.904 233 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 233 T C 2.098 176.781 174.700 -0.028 0.000 1.059 233 T CA 1.282 63.372 62.100 -0.016 0.000 1.137 233 T CB -0.215 68.648 68.868 -0.008 0.000 0.879 233 T HN 0.663 nan 8.240 nan 0.000 0.467 234 E N 2.347 122.532 120.200 -0.025 0.000 2.118 234 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 234 E C 1.846 178.418 176.600 -0.045 0.000 0.992 234 E CA 1.667 58.049 56.400 -0.031 0.000 0.804 234 E CB -1.232 28.454 29.700 -0.023 0.000 0.741 234 E HN 0.701 nan 8.360 nan 0.000 0.458 235 D N -0.153 120.218 120.400 -0.048 0.000 2.117 235 D HA -0.074 4.566 4.640 -0.000 0.000 0.198 235 D C 2.077 178.313 176.300 -0.107 0.000 0.982 235 D CA 1.311 55.268 54.000 -0.072 0.000 0.828 235 D CB -0.247 40.517 40.800 -0.061 0.000 0.967 235 D HN 0.332 nan 8.370 nan 0.000 0.464 236 V N 0.945 120.807 119.914 -0.086 0.000 2.343 236 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 236 V C 2.435 178.465 176.094 -0.106 0.000 1.051 236 V CA 1.526 63.764 62.300 -0.102 0.000 1.036 236 V CB -0.362 31.424 31.823 -0.062 0.000 0.654 236 V HN 0.146 nan 8.190 nan 0.000 0.451 237 R N 0.049 120.502 120.500 -0.078 0.000 2.091 237 R HA -0.181 4.159 4.340 -0.000 0.000 0.238 237 R C 2.551 178.799 176.300 -0.086 0.000 1.136 237 R CA 1.871 57.927 56.100 -0.072 0.000 0.959 237 R CB -0.543 29.726 30.300 -0.052 0.000 0.856 237 R HN 0.729 nan 8.270 nan 0.000 0.437 238 E N 1.356 121.501 120.200 -0.093 0.000 2.077 238 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 238 E C 1.972 178.486 176.600 -0.142 0.000 0.989 238 E CA 1.223 57.566 56.400 -0.095 0.000 0.800 238 E CB -0.736 28.914 29.700 -0.083 0.000 0.746 238 E HN 0.322 nan 8.360 nan 0.000 0.452 239 L N -0.808 120.270 121.223 -0.242 0.000 2.046 239 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 239 L C 2.833 179.574 176.870 -0.215 0.000 1.077 239 L CA 1.209 55.790 54.840 -0.432 0.000 0.747 239 L CB -0.314 41.345 42.059 -0.666 0.000 0.896 239 L HN 0.364 nan 8.230 nan 0.000 0.432 240 L N 0.268 121.400 121.223 -0.153 0.000 2.083 240 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 240 L C 2.626 179.418 176.870 -0.131 0.000 1.083 240 L CA 1.934 56.703 54.840 -0.119 0.000 0.752 240 L CB -0.625 41.375 42.059 -0.097 0.000 0.899 240 L HN 0.149 nan 8.230 nan 0.000 0.433 241 A N -1.294 121.466 122.820 -0.099 0.000 1.933 241 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 241 A C 2.247 179.807 177.584 -0.039 0.000 1.175 241 A CA 1.868 53.857 52.037 -0.081 0.000 0.628 241 A CB -1.020 17.948 19.000 -0.054 0.000 0.814 241 A HN 0.301 nan 8.150 nan 0.000 0.444 242 V N -0.418 119.507 119.914 0.019 0.000 2.343 242 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 242 V C 2.570 178.741 176.094 0.127 0.000 1.051 242 V CA 1.903 64.274 62.300 0.119 0.000 1.036 242 V CB -0.778 31.209 31.823 0.273 0.000 0.654 242 V HN 0.372 nan 8.190 nan 0.000 0.451 243 V N -0.075 119.913 119.914 0.123 0.000 2.287 243 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 243 V C 2.477 178.526 176.094 -0.075 0.000 1.053 243 V CA 2.192 64.531 62.300 0.065 0.000 1.027 243 V CB -0.716 31.122 31.823 0.025 0.000 0.646 243 V HN 0.545 nan 8.190 nan 0.000 0.447 244 K N -0.078 120.150 120.400 -0.286 0.000 2.057 244 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 244 K C 2.278 178.848 176.600 -0.050 0.000 1.049 244 K CA 1.516 57.563 56.287 -0.399 0.000 0.931 244 K CB -0.237 31.943 32.500 -0.533 0.000 0.714 244 K HN 0.385 nan 8.250 nan 0.000 0.440 245 K N 1.435 121.822 120.400 -0.021 0.000 2.032 245 K HA -0.137 4.183 4.320 -0.000 0.000 0.209 245 K C 2.102 178.747 176.600 0.076 0.000 1.048 245 K CA 1.173 57.478 56.287 0.030 0.000 0.927 245 K CB -0.038 32.480 32.500 0.030 0.000 0.712 245 K HN 0.052 nan 8.250 nan 0.000 0.441 246 L N 0.404 121.698 121.223 0.118 0.000 2.072 246 L HA -0.136 4.203 4.340 -0.000 0.000 0.205 246 L C 2.418 179.458 176.870 0.283 0.000 1.079 246 L CA 0.668 55.638 54.840 0.217 0.000 0.752 246 L CB -0.323 41.860 42.059 0.207 0.000 0.906 246 L HN 0.045 nan 8.230 nan 0.000 0.436 247 V N -0.091 119.963 119.914 0.234 0.000 2.407 247 V HA -0.274 3.845 4.120 -0.000 0.000 0.248 247 V C 2.055 178.274 176.094 0.208 0.000 1.055 247 V CA 1.796 64.250 62.300 0.257 0.000 1.049 247 V CB -0.524 31.503 31.823 0.339 0.000 0.662 247 V HN 0.422 nan 8.190 nan 0.000 0.455 248 D N -0.537 119.978 120.400 0.190 0.000 2.178 248 D HA -0.203 4.437 4.640 -0.000 0.000 0.201 248 D C 2.155 178.473 176.300 0.031 0.000 0.980 248 D CA 1.340 55.407 54.000 0.112 0.000 0.842 248 D CB -0.189 40.673 40.800 0.104 0.000 0.948 248 D HN 0.569 nan 8.370 nan 0.000 0.472 249 Q N -0.620 119.174 119.800 -0.008 0.000 2.079 249 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 249 Q C 0.901 176.719 176.000 -0.304 0.000 0.974 249 Q CA 1.068 56.753 55.803 -0.197 0.000 0.840 249 Q CB -0.021 28.518 28.738 -0.332 0.000 0.898 249 Q HN 0.337 nan 8.270 nan 0.000 0.430 250 Y N 0.071 120.385 120.300 0.022 0.000 2.495 250 Y HA 0.378 4.928 4.550 -0.000 0.000 0.293 250 Y C 0.689 176.593 175.900 0.006 0.000 1.186 250 Y CA -0.206 57.902 58.100 0.012 0.000 1.266 250 Y CB -0.004 38.463 38.460 0.012 0.000 1.101 250 Y HN 0.165 nan 8.280 nan 0.000 0.517 251 A N 0.000 122.868 122.820 0.080 0.000 2.254 251 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 251 A CA 0.000 52.063 52.037 0.044 0.000 0.836 251 A CB 0.000 19.011 19.000 0.018 0.000 0.831 251 A HN 0.000 nan 8.150 nan 0.000 0.486