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 1yzn_1_A DATA FIRST_RESID -5 DATA SEQUENCE HGSLVPRGSE YDYLFKLLLI GNSGVGKSCL LLRFSDDTYT NDYISTIGVD DATA SEQUENCE FKIKTVELDG KTVKLQIWDT AGQERFRTIT SSYYRGSHGI IIVYDVTDQE DATA SEQUENCE SFNGVKMWLQ EIDRYATSTV LKLLVGNKCD LKDKRVVEYD VAKEFADANK DATA SEQUENCE MPFLETSALD STNVEDAFLT MARQIKES 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 -5 H HA 0.000 nan 4.556 nan 0.000 0.296 -5 H C 0.000 175.328 175.328 0.000 0.000 0.993 -5 H CA 0.000 56.048 56.048 0.001 0.000 1.023 -5 H CB 0.000 29.762 29.762 0.001 0.000 1.292 -4 G N 1.020 109.874 108.800 0.091 0.000 2.532 -4 G HA2 -0.030 3.940 3.960 0.017 0.000 0.198 -4 G HA3 -0.030 3.940 3.960 0.017 0.000 0.198 -4 G C 0.049 174.961 174.900 0.020 0.000 1.301 -4 G CA 0.388 45.532 45.100 0.075 0.000 0.651 -4 G HN 0.431 nan 8.290 nan 0.000 0.972 -3 S N 1.108 116.818 115.700 0.016 0.000 2.423 -3 S HA 0.531 5.011 4.470 0.017 0.000 0.317 -3 S C -0.224 174.375 174.600 -0.002 0.000 1.065 -3 S CA -0.670 57.533 58.200 0.006 0.000 1.111 -3 S CB 0.594 63.799 63.200 0.009 0.000 0.968 -3 S HN 0.358 nan 8.310 nan 0.000 0.474 -2 L N 6.656 127.874 121.223 -0.009 0.000 2.513 -2 L HA 0.335 4.685 4.340 0.017 0.000 0.272 -2 L C -0.798 176.069 176.870 -0.006 0.000 1.187 -2 L CA 0.619 55.453 54.840 -0.010 0.000 0.895 -2 L CB 0.556 42.607 42.059 -0.013 0.000 1.147 -2 L HN 0.462 nan 8.230 nan 0.000 0.483 -1 V N 7.789 127.700 119.914 -0.005 0.000 2.293 -1 V HA 0.344 4.474 4.120 0.017 0.000 0.275 -1 V C -1.831 174.261 176.094 -0.003 0.000 1.021 -1 V CA -1.364 60.934 62.300 -0.004 0.000 0.815 -1 V CB 0.803 32.623 31.823 -0.005 0.000 1.025 -1 V HN 0.789 nan 8.190 nan 0.000 0.448 0 P HA 0.249 nan 4.420 nan 0.000 0.266 0 P C -0.537 176.766 177.300 0.006 0.000 1.215 0 P CA -0.058 63.044 63.100 0.003 0.000 0.763 0 P CB 0.419 32.122 31.700 0.005 0.000 0.806 1 R N 1.244 121.749 120.500 0.008 0.000 2.795 1 R HA 0.826 5.176 4.340 0.017 0.000 0.275 1 R C -0.098 176.214 176.300 0.020 0.000 0.981 1 R CA -1.038 55.068 56.100 0.011 0.000 0.917 1 R CB 1.191 31.493 30.300 0.004 0.000 1.202 1 R HN 0.364 nan 8.270 nan 0.000 0.469 2 G N 0.130 108.946 108.800 0.028 0.000 2.671 2 G HA2 0.543 4.513 3.960 0.017 0.000 0.275 2 G HA3 0.543 4.513 3.960 0.017 0.000 0.275 2 G C -0.319 174.600 174.900 0.031 0.000 1.368 2 G CA -0.524 44.598 45.100 0.037 0.000 1.044 2 G HN 0.877 nan 8.290 nan 0.000 0.543 3 S N -1.055 114.670 115.700 0.043 0.000 2.589 3 S HA 0.288 4.768 4.470 0.017 0.000 0.265 3 S C 1.227 175.843 174.600 0.027 0.000 1.342 3 S CA -0.079 58.154 58.200 0.057 0.000 1.005 3 S CB 0.257 63.513 63.200 0.093 0.000 0.909 3 S HN 0.517 nan 8.310 nan 0.000 0.555 4 E N -0.047 120.157 120.200 0.006 0.000 2.204 4 E HA -0.105 4.255 4.350 0.017 0.000 0.195 4 E C 0.222 176.588 176.600 -0.390 0.000 0.990 4 E CA 1.374 57.650 56.400 -0.206 0.000 0.821 4 E CB -0.182 29.334 29.700 -0.306 0.000 0.750 4 E HN 0.820 nan 8.360 nan 0.000 0.477 5 Y N 0.560 120.872 120.300 0.020 0.000 2.555 5 Y HA 0.155 4.715 4.550 0.017 0.000 0.259 5 Y C -0.047 175.862 175.900 0.014 0.000 1.179 5 Y CA -0.721 57.398 58.100 0.031 0.000 1.230 5 Y CB 0.502 38.988 38.460 0.043 0.000 1.146 5 Y HN -0.234 nan 8.280 nan 0.000 0.526 6 D N 0.414 120.859 120.400 0.075 0.000 2.401 6 D HA -0.019 4.631 4.640 0.017 0.000 0.254 6 D C 0.015 176.335 176.300 0.034 0.000 1.192 6 D CA 0.558 54.561 54.000 0.005 0.000 0.885 6 D CB -0.014 40.818 40.800 0.053 0.000 1.147 6 D HN 0.286 nan 8.370 nan 0.000 0.478 7 Y N -0.448 119.834 120.300 -0.031 0.000 3.491 7 Y HA -0.276 4.284 4.550 0.017 0.000 0.215 7 Y C 0.251 175.901 175.900 -0.417 0.000 1.219 7 Y CA -0.112 57.840 58.100 -0.247 0.000 1.485 7 Y CB -1.441 36.871 38.460 -0.247 0.000 1.450 7 Y HN 0.358 nan 8.280 nan 0.000 0.603 8 L N 1.079 122.255 121.223 -0.078 0.000 2.262 8 L HA 0.520 4.870 4.340 0.017 0.000 0.288 8 L C -0.371 176.622 176.870 0.204 0.000 1.035 8 L CA -0.105 54.731 54.840 -0.007 0.000 0.820 8 L CB 0.201 42.318 42.059 0.096 0.000 1.204 8 L HN 0.098 nan 8.230 nan 0.000 0.424 9 F N 4.236 124.240 119.950 0.090 0.000 2.408 9 F HA 0.417 4.954 4.527 0.016 0.000 0.344 9 F C 0.391 176.360 175.800 0.282 0.000 1.112 9 F CA -1.117 56.911 58.000 0.047 0.000 1.096 9 F CB 1.200 40.202 39.000 0.003 0.000 1.129 9 F HN 0.310 nan 8.300 nan 0.000 0.486 10 K N 5.452 126.291 120.400 0.732 0.000 2.293 10 K HA 0.533 4.863 4.320 0.017 0.000 0.267 10 K C -0.974 175.900 176.600 0.457 0.000 1.010 10 K CA -0.403 56.220 56.287 0.560 0.000 0.875 10 K CB 1.604 34.380 32.500 0.460 0.000 1.106 10 K HN 0.515 nan 8.250 nan 0.000 0.450 11 L N 4.088 125.581 121.223 0.449 0.000 2.329 11 L HA 0.513 4.863 4.340 0.017 0.000 0.279 11 L C -0.894 176.208 176.870 0.387 0.000 1.014 11 L CA -1.310 53.746 54.840 0.359 0.000 0.814 11 L CB 1.313 43.577 42.059 0.341 0.000 1.257 11 L HN 0.388 nan 8.230 nan 0.000 0.424 12 L N 3.916 125.292 121.223 0.256 0.000 2.333 12 L HA 0.531 4.881 4.340 0.017 0.000 0.280 12 L C -0.880 176.063 176.870 0.122 0.000 1.004 12 L CA -0.102 54.856 54.840 0.197 0.000 0.820 12 L CB 1.617 43.712 42.059 0.059 0.000 1.247 12 L HN 0.421 nan 8.230 nan 0.000 0.416 13 L N 6.798 128.091 121.223 0.116 0.000 2.264 13 L HA 0.586 4.936 4.340 0.017 0.000 0.289 13 L C -0.195 176.622 176.870 -0.088 0.000 1.044 13 L CA -0.385 54.475 54.840 0.033 0.000 0.807 13 L CB 1.074 43.187 42.059 0.090 0.000 1.192 13 L HN 0.625 nan 8.230 nan 0.000 0.425 14 I N 0.028 120.473 120.570 -0.209 0.000 2.934 14 I HA 1.077 5.257 4.170 0.017 0.000 0.306 14 I C -0.098 175.581 176.117 -0.730 0.000 1.110 14 I CA -0.586 60.402 61.300 -0.520 0.000 1.019 14 I CB 2.497 40.163 38.000 -0.556 0.000 1.227 14 I HN 0.590 nan 8.210 nan 0.000 0.434 15 G N 2.589 110.690 108.800 -1.165 0.000 2.347 15 G HA2 0.070 4.040 3.960 0.017 0.000 0.303 15 G HA3 0.070 4.040 3.960 0.017 0.000 0.303 15 G C -1.749 173.114 174.900 -0.062 0.000 1.481 15 G CA -1.030 43.649 45.100 -0.702 0.000 0.914 15 G HN 0.906 nan 8.290 nan 0.000 0.638 16 N N -0.139 118.787 118.700 0.376 0.000 2.344 16 N HA 0.242 4.992 4.740 0.017 0.000 0.236 16 N C 0.743 176.394 175.510 0.236 0.000 1.279 16 N CA 0.545 53.838 53.050 0.405 0.000 0.882 16 N CB 0.559 39.251 38.487 0.341 0.000 1.110 16 N HN 0.532 nan 8.380 nan 0.000 0.436 17 S N -0.123 115.724 115.700 0.244 0.000 2.549 17 S HA 0.238 4.718 4.470 0.017 0.000 0.286 17 S C 1.183 175.901 174.600 0.197 0.000 1.314 17 S CA 0.690 59.031 58.200 0.235 0.000 1.062 17 S CB -0.135 63.237 63.200 0.287 0.000 0.865 17 S HN 0.793 nan 8.310 nan 0.000 0.498 18 G N 2.191 111.011 108.800 0.033 0.000 2.175 18 G HA2 -0.289 3.680 3.960 0.017 0.000 0.244 18 G HA3 -0.289 3.680 3.960 0.017 0.000 0.244 18 G C 0.773 175.583 174.900 -0.150 0.000 0.982 18 G CA 0.553 45.497 45.100 -0.260 0.000 0.641 18 G HN 1.679 nan 8.290 nan 0.000 0.527 19 V N -1.982 117.912 119.914 -0.033 0.000 2.871 19 V HA 0.507 4.637 4.120 0.017 0.000 0.256 19 V C 1.957 178.032 176.094 -0.031 0.000 1.082 19 V CA 1.907 64.209 62.300 0.003 0.000 1.105 19 V CB -0.209 31.648 31.823 0.058 0.000 0.713 19 V HN 2.290 nan 8.190 nan 0.000 0.473 20 G N 0.073 108.839 108.800 -0.057 0.000 2.145 20 G HA2 -0.192 3.778 3.960 0.017 0.000 0.145 20 G HA3 -0.192 3.778 3.960 0.017 0.000 0.145 20 G C 0.508 175.414 174.900 0.011 0.000 1.017 20 G CA 0.251 45.336 45.100 -0.026 0.000 0.682 20 G HN 0.481 nan 8.290 nan 0.000 0.504 21 K N 0.555 120.957 120.400 0.003 0.000 2.009 21 K HA -0.068 4.262 4.320 0.017 0.000 0.210 21 K C 2.592 179.235 176.600 0.072 0.000 1.049 21 K CA 1.822 58.130 56.287 0.036 0.000 0.929 21 K CB -0.264 32.243 32.500 0.011 0.000 0.714 21 K HN 0.303 nan 8.250 nan 0.000 0.440 22 S N 0.811 116.535 115.700 0.039 0.000 2.368 22 S HA -0.137 4.343 4.470 0.017 0.000 0.224 22 S C 2.249 176.875 174.600 0.043 0.000 1.029 22 S CA 1.088 59.309 58.200 0.036 0.000 0.988 22 S CB -0.348 62.856 63.200 0.008 0.000 0.838 22 S HN 0.361 nan 8.310 nan 0.000 0.462 23 C N 1.385 120.709 119.300 0.040 0.000 2.435 23 C HA 0.073 4.543 4.460 0.017 0.000 0.279 23 C C 2.471 177.565 174.990 0.172 0.000 1.321 23 C CA 0.323 59.396 59.018 0.091 0.000 1.752 23 C CB -1.505 26.308 27.740 0.122 0.000 1.959 23 C HN 0.520 nan 8.230 nan 0.000 0.500 24 L N 0.006 121.335 121.223 0.177 0.000 2.046 24 L HA -0.162 4.188 4.340 0.017 0.000 0.208 24 L C 2.622 179.683 176.870 0.319 0.000 1.077 24 L CA 1.272 56.272 54.840 0.266 0.000 0.747 24 L CB -0.591 41.624 42.059 0.260 0.000 0.896 24 L HN 0.386 nan 8.230 nan 0.000 0.432 25 L N -0.475 120.888 121.223 0.232 0.000 2.056 25 L HA -0.235 4.115 4.340 0.017 0.000 0.207 25 L C 2.514 179.403 176.870 0.032 0.000 1.078 25 L CA 1.439 56.331 54.840 0.087 0.000 0.749 25 L CB -0.069 42.036 42.059 0.076 0.000 0.901 25 L HN 0.261 nan 8.230 nan 0.000 0.433 26 L N -0.525 120.726 121.223 0.048 0.000 2.083 26 L HA -0.237 4.113 4.340 0.017 0.000 0.209 26 L C 2.729 179.627 176.870 0.046 0.000 1.083 26 L CA 1.144 55.995 54.840 0.019 0.000 0.752 26 L CB -0.376 41.690 42.059 0.011 0.000 0.899 26 L HN 0.234 nan 8.230 nan 0.000 0.433 27 R N -0.251 120.320 120.500 0.117 0.000 2.080 27 R HA -0.248 4.102 4.340 0.017 0.000 0.236 27 R C 2.228 178.594 176.300 0.111 0.000 1.137 27 R CA 1.895 58.075 56.100 0.132 0.000 0.943 27 R CB -0.684 29.725 30.300 0.180 0.000 0.846 27 R HN 0.226 nan 8.270 nan 0.000 0.431 28 F N 0.805 120.722 119.950 -0.055 0.000 2.134 28 F HA -0.144 4.393 4.527 0.016 0.000 0.299 28 F C 2.330 178.025 175.800 -0.175 0.000 1.097 28 F CA 1.884 59.790 58.000 -0.157 0.000 1.264 28 F CB -0.566 38.138 39.000 -0.494 0.000 1.001 28 F HN 0.228 nan 8.300 nan 0.000 0.479 29 S N -1.380 114.164 115.700 -0.260 0.000 2.388 29 S HA -0.045 4.435 4.470 0.017 0.000 0.223 29 S C 1.408 175.869 174.600 -0.231 0.000 1.034 29 S CA 1.106 59.109 58.200 -0.329 0.000 0.963 29 S CB -0.304 62.771 63.200 -0.208 0.000 0.827 29 S HN 0.376 nan 8.310 nan 0.000 0.481 30 D N 0.530 120.847 120.400 -0.138 0.000 2.441 30 D HA 0.169 4.819 4.640 0.017 0.000 0.210 30 D C -0.190 176.070 176.300 -0.066 0.000 1.102 30 D CA 0.373 54.315 54.000 -0.098 0.000 0.840 30 D CB -0.039 40.719 40.800 -0.070 0.000 0.990 30 D HN 0.339 nan 8.370 nan 0.000 0.505 31 D N 0.727 121.095 120.400 -0.053 0.000 2.708 31 D HA -0.178 4.472 4.640 0.017 0.000 0.236 31 D C -0.697 175.613 176.300 0.016 0.000 1.146 31 D CA 0.880 54.872 54.000 -0.013 0.000 0.662 31 D CB -0.973 39.808 40.800 -0.032 0.000 1.059 31 D HN 0.094 nan 8.370 nan 0.000 0.428 32 T N -0.271 114.305 114.554 0.037 0.000 2.916 32 T HA 0.647 5.007 4.350 0.017 0.000 0.292 32 T C -1.680 173.109 174.700 0.148 0.000 1.064 32 T CA -0.576 61.563 62.100 0.065 0.000 1.011 32 T CB 1.142 70.021 68.868 0.018 0.000 1.152 32 T HN 0.167 nan 8.240 nan 0.000 0.510 33 Y N 0.465 120.762 120.300 -0.005 0.000 2.571 33 Y HA 0.605 5.165 4.550 0.017 0.000 0.341 33 Y C -0.822 175.078 175.900 0.001 0.000 1.076 33 Y CA -0.546 57.555 58.100 0.001 0.000 1.029 33 Y CB 2.316 40.779 38.460 0.005 0.000 1.308 33 Y HN 0.654 nan 8.280 nan 0.000 0.461 34 T N 2.454 116.500 114.554 -0.847 0.000 2.893 34 T HA 0.392 4.752 4.350 0.017 0.000 0.293 34 T C 0.385 174.609 174.700 -0.793 0.000 1.027 34 T CA 0.241 61.990 62.100 -0.585 0.000 0.988 34 T CB 0.877 69.574 68.868 -0.285 0.000 1.043 34 T HN 0.951 nan 8.240 nan 0.000 0.461 35 N N 2.769 121.282 118.700 -0.312 0.000 2.457 35 N HA 0.035 4.785 4.740 0.017 0.000 0.180 35 N C 0.386 175.853 175.510 -0.072 0.000 1.050 35 N CA 0.626 53.608 53.050 -0.113 0.000 0.906 35 N CB -0.440 38.063 38.487 0.026 0.000 0.968 35 N HN 0.727 nan 8.380 nan 0.000 0.445 36 D N -0.814 119.536 120.400 -0.084 0.000 2.414 36 D HA 0.090 4.740 4.640 0.017 0.000 0.242 36 D C -0.795 175.535 176.300 0.050 0.000 1.129 36 D CA 0.129 54.128 54.000 -0.002 0.000 0.885 36 D CB 0.425 41.216 40.800 -0.015 0.000 1.198 36 D HN 0.414 nan 8.370 nan 0.000 0.437 37 Y N 3.482 123.764 120.300 -0.029 0.000 2.841 37 Y HA 0.240 4.800 4.550 0.016 0.000 0.329 37 Y C -0.943 174.960 175.900 0.005 0.000 1.062 37 Y CA -1.338 56.759 58.100 -0.005 0.000 1.281 37 Y CB -0.205 38.267 38.460 0.020 0.000 1.147 37 Y HN 0.131 nan 8.280 nan 0.000 0.521 38 I N 3.890 124.615 120.570 0.258 0.000 2.310 38 I HA 0.144 4.324 4.170 0.017 0.000 0.287 38 I C 0.739 176.972 176.117 0.194 0.000 1.073 38 I CA -0.417 60.974 61.300 0.151 0.000 1.216 38 I CB 0.419 38.448 38.000 0.048 0.000 1.415 38 I HN 0.387 nan 8.210 nan 0.000 0.480 39 S N 4.710 120.558 115.700 0.246 0.000 2.537 39 S HA 0.149 4.629 4.470 0.017 0.000 0.286 39 S C 0.503 175.187 174.600 0.139 0.000 1.299 39 S CA -0.042 58.333 58.200 0.292 0.000 1.067 39 S CB 0.195 63.614 63.200 0.367 0.000 0.864 39 S HN 0.627 nan 8.310 nan 0.000 0.494 40 T N 6.291 120.932 114.554 0.145 0.000 2.884 40 T HA 0.297 4.657 4.350 0.017 0.000 0.298 40 T C 0.129 174.859 174.700 0.051 0.000 0.998 40 T CA -0.319 61.820 62.100 0.066 0.000 1.124 40 T CB 0.145 69.057 68.868 0.074 0.000 0.931 40 T HN 0.413 nan 8.240 nan 0.000 0.531 41 I N 2.991 123.525 120.570 -0.059 0.000 2.359 41 I HA 0.421 4.601 4.170 0.017 0.000 0.294 41 I C 1.407 177.528 176.117 0.007 0.000 0.987 41 I CA 0.016 61.263 61.300 -0.090 0.000 1.225 41 I CB 0.286 38.146 38.000 -0.233 0.000 1.366 41 I HN 0.922 nan 8.210 nan 0.000 0.466 42 G N 6.132 114.968 108.800 0.059 0.000 2.622 42 G HA2 -0.200 3.770 3.960 0.017 0.000 0.307 42 G HA3 -0.200 3.770 3.960 0.017 0.000 0.307 42 G C -0.057 174.848 174.900 0.008 0.000 1.226 42 G CA 0.570 45.691 45.100 0.035 0.000 0.997 42 G HN 1.092 nan 8.290 nan 0.000 0.551 43 V N -2.399 117.523 119.914 0.013 0.000 2.962 43 V HA 0.904 5.034 4.120 0.017 0.000 0.313 43 V C -0.695 175.528 176.094 0.214 0.000 1.099 43 V CA 0.100 62.443 62.300 0.071 0.000 0.971 43 V CB 2.084 33.850 31.823 -0.095 0.000 1.028 43 V HN 1.190 nan 8.190 nan 0.000 0.430 44 D N 1.138 121.694 120.400 0.261 0.000 2.596 44 D HA 0.721 5.371 4.640 0.017 0.000 0.262 44 D C -1.368 174.992 176.300 0.099 0.000 1.210 44 D CA -0.212 53.888 54.000 0.168 0.000 0.873 44 D CB 2.526 43.324 40.800 -0.004 0.000 1.408 44 D HN 0.786 nan 8.370 nan 0.000 0.441 45 F N -0.693 119.058 119.950 -0.332 0.000 2.613 45 F HA 0.764 5.300 4.527 0.014 0.000 0.314 45 F C -1.010 174.578 175.800 -0.353 0.000 1.075 45 F CA -0.815 56.828 58.000 -0.594 0.000 0.945 45 F CB 1.528 39.644 39.000 -1.473 0.000 1.310 45 F HN 0.033 nan 8.300 nan 0.000 0.467 46 K N 2.187 122.458 120.400 -0.214 0.000 2.435 46 K HA 0.619 4.949 4.320 0.017 0.000 0.251 46 K C -1.507 175.103 176.600 0.017 0.000 0.954 46 K CA -0.950 55.221 56.287 -0.194 0.000 0.820 46 K CB 2.410 34.806 32.500 -0.172 0.000 1.292 46 K HN 0.542 nan 8.250 nan 0.000 0.436 47 I N 2.754 123.334 120.570 0.016 0.000 2.339 47 I HA 0.285 4.465 4.170 0.017 0.000 0.290 47 I C -0.420 175.675 176.117 -0.036 0.000 0.994 47 I CA -0.730 60.594 61.300 0.039 0.000 1.191 47 I CB 1.073 39.111 38.000 0.063 0.000 1.343 47 I HN 0.445 nan 8.210 nan 0.000 0.458 48 K N 4.251 124.637 120.400 -0.024 0.000 2.413 48 K HA 0.429 4.758 4.320 0.017 0.000 0.257 48 K C -0.665 175.904 176.600 -0.052 0.000 0.946 48 K CA -0.275 55.955 56.287 -0.094 0.000 0.823 48 K CB 1.305 33.699 32.500 -0.177 0.000 1.109 48 K HN 0.537 nan 8.250 nan 0.000 0.427 49 T N 3.857 118.357 114.554 -0.090 0.000 2.780 49 T HA 0.450 4.810 4.350 0.017 0.000 0.294 49 T C -0.607 174.053 174.700 -0.067 0.000 0.949 49 T CA -0.433 61.625 62.100 -0.070 0.000 1.074 49 T CB 0.488 69.310 68.868 -0.077 0.000 0.910 49 T HN 0.467 nan 8.240 nan 0.000 0.501 50 V N -0.635 119.264 119.914 -0.026 0.000 3.141 50 V HA 1.052 5.182 4.120 0.017 0.000 0.312 50 V C -0.449 175.639 176.094 -0.010 0.000 1.157 50 V CA -1.249 61.054 62.300 0.006 0.000 1.041 50 V CB 1.560 33.448 31.823 0.108 0.000 1.071 50 V HN 0.846 nan 8.190 nan 0.000 0.441 51 E N 1.770 121.971 120.200 0.003 0.000 2.158 51 E HA 0.794 5.154 4.350 0.017 0.000 0.271 51 E C -1.129 175.482 176.600 0.018 0.000 0.911 51 E CA -0.693 55.700 56.400 -0.011 0.000 0.767 51 E CB 1.649 31.337 29.700 -0.019 0.000 1.120 51 E HN 0.876 nan 8.360 nan 0.000 0.405 52 L N 2.514 123.743 121.223 0.010 0.000 2.404 52 L HA 0.351 4.701 4.340 0.017 0.000 0.272 52 L C -0.675 176.203 176.870 0.013 0.000 0.980 52 L CA -0.997 53.865 54.840 0.038 0.000 0.836 52 L CB 1.859 43.971 42.059 0.089 0.000 1.238 52 L HN 0.725 nan 8.230 nan 0.000 0.408 53 D N 3.142 123.552 120.400 0.016 0.000 2.697 53 D HA -0.195 4.455 4.640 0.017 0.000 0.238 53 D C 1.147 177.438 176.300 -0.015 0.000 1.152 53 D CA 1.376 55.380 54.000 0.006 0.000 0.666 53 D CB -0.805 40.005 40.800 0.016 0.000 1.037 53 D HN 1.117 nan 8.370 nan 0.000 0.423 54 G N -1.554 107.233 108.800 -0.021 0.000 2.166 54 G HA2 -0.176 3.794 3.960 0.017 0.000 0.260 54 G HA3 -0.176 3.794 3.960 0.017 0.000 0.260 54 G C 0.390 175.251 174.900 -0.064 0.000 0.986 54 G CA 1.388 46.467 45.100 -0.035 0.000 0.683 54 G HN 1.071 nan 8.290 nan 0.000 0.527 55 K N 0.050 120.399 120.400 -0.085 0.000 2.270 55 K HA 0.831 5.161 4.320 0.017 0.000 0.255 55 K C 0.059 176.566 176.600 -0.155 0.000 0.936 55 K CA 0.183 56.377 56.287 -0.155 0.000 0.809 55 K CB 1.217 33.577 32.500 -0.233 0.000 1.131 55 K HN 0.562 nan 8.250 nan 0.000 0.427 56 T N 2.056 116.504 114.554 -0.176 0.000 2.749 56 T HA 0.470 4.830 4.350 0.017 0.000 0.295 56 T C 0.261 174.843 174.700 -0.198 0.000 0.936 56 T CA -0.242 61.770 62.100 -0.147 0.000 1.060 56 T CB 0.139 68.940 68.868 -0.113 0.000 0.904 56 T HN 0.955 nan 8.240 nan 0.000 0.500 57 V N 1.323 121.132 119.914 -0.176 0.000 2.680 57 V HA 0.654 4.784 4.120 0.017 0.000 0.309 57 V C -0.572 175.406 176.094 -0.193 0.000 1.052 57 V CA -1.238 60.905 62.300 -0.261 0.000 0.908 57 V CB 1.788 33.347 31.823 -0.441 0.000 1.001 57 V HN 0.664 nan 8.190 nan 0.000 0.431 58 K N 3.843 124.121 120.400 -0.204 0.000 2.211 58 K HA 0.576 4.906 4.320 0.017 0.000 0.275 58 K C -1.396 175.173 176.600 -0.052 0.000 1.024 58 K CA -0.675 55.551 56.287 -0.102 0.000 0.887 58 K CB 1.578 34.031 32.500 -0.078 0.000 1.084 58 K HN 0.503 nan 8.250 nan 0.000 0.463 59 L N 3.259 124.512 121.223 0.051 0.000 2.257 59 L HA 0.192 4.541 4.340 0.017 0.000 0.290 59 L C 0.071 177.031 176.870 0.149 0.000 1.044 59 L CA 0.165 55.106 54.840 0.168 0.000 0.810 59 L CB 1.147 43.360 42.059 0.256 0.000 1.193 59 L HN 0.542 nan 8.230 nan 0.000 0.425 60 Q N 4.621 124.533 119.800 0.187 0.000 2.421 60 Q HA 0.468 4.818 4.340 0.017 0.000 0.242 60 Q C -1.075 175.019 176.000 0.157 0.000 1.024 60 Q CA -0.282 55.592 55.803 0.119 0.000 0.891 60 Q CB 0.553 29.371 28.738 0.133 0.000 1.222 60 Q HN 0.567 nan 8.270 nan 0.000 0.483 61 I N 3.811 124.426 120.570 0.076 0.000 2.339 61 I HA 0.286 4.465 4.170 0.017 0.000 0.290 61 I C -0.941 175.215 176.117 0.066 0.000 0.994 61 I CA -0.704 60.697 61.300 0.169 0.000 1.191 61 I CB 0.808 38.912 38.000 0.173 0.000 1.343 61 I HN 0.527 nan 8.210 nan 0.000 0.458 62 W N 5.209 126.634 121.300 0.207 0.000 2.335 62 W HA 0.323 4.994 4.660 0.018 0.000 0.307 62 W C 0.151 176.732 176.519 0.104 0.000 1.117 62 W CA -0.270 57.184 57.345 0.181 0.000 1.228 62 W CB 0.631 30.189 29.460 0.164 0.000 1.240 62 W HN 0.335 nan 8.180 nan 0.000 0.468 63 D N 1.944 122.495 120.400 0.252 0.000 2.210 63 D HA 0.427 5.077 4.640 0.017 0.000 0.249 63 D C -0.126 176.248 176.300 0.123 0.000 1.062 63 D CA 0.073 54.161 54.000 0.147 0.000 0.891 63 D CB 1.261 42.112 40.800 0.085 0.000 1.186 63 D HN 0.321 nan 8.370 nan 0.000 0.432 64 T N -0.631 113.958 114.554 0.058 0.000 2.906 64 T HA 0.739 5.099 4.350 0.017 0.000 0.295 64 T C -0.344 174.385 174.700 0.049 0.000 1.061 64 T CA -1.029 61.083 62.100 0.020 0.000 1.000 64 T CB 1.364 70.202 68.868 -0.051 0.000 1.103 64 T HN 0.381 nan 8.240 nan 0.000 0.486 65 A N 0.911 123.781 122.820 0.082 0.000 2.492 65 A HA 0.560 4.890 4.320 0.017 0.000 0.254 65 A C 1.480 179.171 177.584 0.178 0.000 1.091 65 A CA 0.029 52.162 52.037 0.160 0.000 0.768 65 A CB -0.426 18.703 19.000 0.216 0.000 1.028 65 A HN 1.262 nan 8.150 nan 0.000 0.498 66 G N 1.393 110.311 108.800 0.197 0.000 2.494 66 G HA2 0.033 4.003 3.960 0.017 0.000 0.216 66 G HA3 0.033 4.003 3.960 0.017 0.000 0.216 66 G C 0.655 175.708 174.900 0.254 0.000 1.140 66 G CA 0.063 45.309 45.100 0.242 0.000 0.801 66 G HN 0.788 nan 8.290 nan 0.000 0.536 67 Q N 0.335 120.262 119.800 0.210 0.000 2.296 67 Q HA 0.407 4.757 4.340 0.017 0.000 0.262 67 Q C 1.451 177.476 176.000 0.042 0.000 0.981 67 Q CA 0.254 56.103 55.803 0.077 0.000 0.905 67 Q CB 1.170 29.866 28.738 -0.070 0.000 1.186 67 Q HN 0.419 nan 8.270 nan 0.000 0.399 68 E N 4.095 124.301 120.200 0.010 0.000 2.085 68 E HA -0.260 4.100 4.350 0.017 0.000 0.194 68 E C 1.680 178.263 176.600 -0.029 0.000 0.994 68 E CA 1.943 58.353 56.400 0.016 0.000 0.801 68 E CB -0.633 29.062 29.700 -0.007 0.000 0.743 68 E HN 0.771 nan 8.360 nan 0.000 0.453 69 R N -1.151 119.247 120.500 -0.169 0.000 2.237 69 R HA 0.116 4.466 4.340 0.017 0.000 0.219 69 R C 1.586 177.855 176.300 -0.051 0.000 1.080 69 R CA 1.415 57.396 56.100 -0.198 0.000 0.995 69 R CB -0.419 29.654 30.300 -0.379 0.000 0.875 69 R HN 0.494 nan 8.270 nan 0.000 0.462 70 F N 1.018 120.999 119.950 0.052 0.000 2.678 70 F HA 0.336 4.869 4.527 0.011 0.000 0.305 70 F C 0.565 176.392 175.800 0.045 0.000 1.090 70 F CA -1.082 56.946 58.000 0.047 0.000 1.272 70 F CB 0.442 39.473 39.000 0.052 0.000 1.060 70 F HN -0.236 nan 8.300 nan 0.000 0.576 71 R N 0.737 121.358 120.500 0.202 0.000 2.490 71 R HA 0.150 4.500 4.340 0.017 0.000 0.280 71 R C 0.959 177.312 176.300 0.089 0.000 1.077 71 R CA 0.670 56.851 56.100 0.135 0.000 1.065 71 R CB 0.699 31.078 30.300 0.132 0.000 1.003 71 R HN 0.104 nan 8.270 nan 0.000 0.470 72 T N -1.451 113.123 114.554 0.032 0.000 3.004 72 T HA 0.153 4.513 4.350 0.017 0.000 0.266 72 T C 0.977 175.644 174.700 -0.054 0.000 0.986 72 T CA -0.399 61.705 62.100 0.006 0.000 0.902 72 T CB 0.179 69.048 68.868 0.002 0.000 1.118 72 T HN 0.476 nan 8.240 nan 0.000 0.522 73 I N 2.650 123.148 120.570 -0.120 0.000 2.845 73 I HA 0.212 4.392 4.170 0.017 0.000 0.296 73 I C -0.009 176.109 176.117 0.001 0.000 1.216 73 I CA 0.828 61.996 61.300 -0.220 0.000 1.438 73 I CB 0.884 38.770 38.000 -0.189 0.000 1.342 73 I HN 0.166 nan 8.210 nan 0.000 0.577 74 T N 3.661 118.295 114.554 0.132 0.000 2.907 74 T HA 0.208 4.568 4.350 0.017 0.000 0.290 74 T C 0.985 175.735 174.700 0.082 0.000 1.066 74 T CA 0.036 62.196 62.100 0.100 0.000 1.012 74 T CB 1.699 70.644 68.868 0.129 0.000 1.184 74 T HN 0.795 nan 8.240 nan 0.000 0.522 75 S N 1.131 116.751 115.700 -0.134 0.000 2.387 75 S HA -0.121 4.359 4.470 0.017 0.000 0.230 75 S C 2.055 176.700 174.600 0.075 0.000 1.035 75 S CA 2.110 60.214 58.200 -0.160 0.000 1.014 75 S CB -0.717 62.340 63.200 -0.238 0.000 0.836 75 S HN 0.557 nan 8.310 nan 0.000 0.466 76 S N 0.825 116.510 115.700 -0.025 0.000 2.400 76 S HA -0.033 4.447 4.470 0.017 0.000 0.232 76 S C 1.468 175.929 174.600 -0.232 0.000 1.025 76 S CA 1.355 59.473 58.200 -0.137 0.000 0.993 76 S CB -0.619 62.432 63.200 -0.248 0.000 0.808 76 S HN 0.704 nan 8.310 nan 0.000 0.478 77 Y N 0.143 120.324 120.300 -0.199 0.000 2.181 77 Y HA -0.174 4.383 4.550 0.011 0.000 0.288 77 Y C 2.116 177.835 175.900 -0.302 0.000 1.146 77 Y CA 1.407 59.292 58.100 -0.358 0.000 1.164 77 Y CB -0.616 37.576 38.460 -0.447 0.000 0.982 77 Y HN 0.283 nan 8.280 nan 0.000 0.515 78 Y N -0.883 119.466 120.300 0.081 0.000 2.133 78 Y HA -0.228 4.329 4.550 0.013 0.000 0.287 78 Y C 2.675 178.592 175.900 0.029 0.000 1.134 78 Y CA 1.576 59.730 58.100 0.090 0.000 1.133 78 Y CB -0.450 38.122 38.460 0.187 0.000 0.987 78 Y HN -0.111 nan 8.280 nan 0.000 0.502 79 R N 0.146 120.743 120.500 0.162 0.000 2.148 79 R HA -0.061 4.289 4.340 0.017 0.000 0.227 79 R C 2.117 178.385 176.300 -0.053 0.000 1.103 79 R CA 1.213 57.344 56.100 0.052 0.000 0.983 79 R CB -0.549 29.771 30.300 0.034 0.000 0.874 79 R HN 0.370 nan 8.270 nan 0.000 0.451 80 G N -1.108 107.619 108.800 -0.122 0.000 2.985 80 G HA2 0.031 4.001 3.960 0.017 0.000 0.209 80 G HA3 0.031 4.001 3.960 0.017 0.000 0.209 80 G C -0.207 174.573 174.900 -0.199 0.000 1.165 80 G CA -0.205 44.773 45.100 -0.203 0.000 0.776 80 G HN 0.144 nan 8.290 nan 0.000 0.541 81 S N -0.071 115.557 115.700 -0.121 0.000 2.554 81 S HA 0.321 4.801 4.470 0.017 0.000 0.278 81 S C 0.738 175.294 174.600 -0.073 0.000 1.242 81 S CA -0.615 57.556 58.200 -0.049 0.000 1.051 81 S CB 1.124 64.345 63.200 0.035 0.000 0.986 81 S HN 0.320 nan 8.310 nan 0.000 0.502 82 H N 1.565 120.680 119.070 0.075 0.000 2.403 82 H HA 0.161 4.727 4.556 0.018 0.000 0.298 82 H C 1.195 176.539 175.328 0.027 0.000 1.059 82 H CA 0.778 56.846 56.048 0.033 0.000 1.363 82 H CB 0.181 29.947 29.762 0.007 0.000 1.410 82 H HN 0.662 nan 8.280 nan 0.000 0.528 83 G N 0.061 108.974 108.800 0.189 0.000 2.706 83 G HA2 0.544 4.514 3.960 0.017 0.000 0.297 83 G HA3 0.544 4.514 3.960 0.017 0.000 0.297 83 G C -1.224 173.755 174.900 0.132 0.000 1.403 83 G CA -0.557 44.620 45.100 0.129 0.000 0.954 83 G HN 0.046 nan 8.290 nan 0.000 0.500 84 I N 1.280 121.916 120.570 0.110 0.000 2.436 84 I HA 0.403 4.583 4.170 0.017 0.000 0.289 84 I C -0.549 175.612 176.117 0.074 0.000 1.010 84 I CA -0.704 60.661 61.300 0.110 0.000 1.098 84 I CB 2.286 40.378 38.000 0.154 0.000 1.266 84 I HN 0.209 nan 8.210 nan 0.000 0.434 85 I N 6.883 127.478 120.570 0.041 0.000 2.312 85 I HA 0.339 4.519 4.170 0.017 0.000 0.290 85 I C -0.560 175.549 176.117 -0.013 0.000 1.008 85 I CA -0.560 60.734 61.300 -0.010 0.000 1.226 85 I CB 1.229 39.166 38.000 -0.105 0.000 1.371 85 I HN 0.347 nan 8.210 nan 0.000 0.468 86 I N 7.527 128.115 120.570 0.030 0.000 2.315 86 I HA 0.269 4.449 4.170 0.017 0.000 0.291 86 I C -0.104 176.050 176.117 0.060 0.000 1.006 86 I CA -0.367 60.946 61.300 0.022 0.000 1.265 86 I CB 1.269 39.345 38.000 0.126 0.000 1.387 86 I HN 0.159 nan 8.210 nan 0.000 0.475 87 V N 7.376 127.285 119.914 -0.009 0.000 2.459 87 V HA 0.517 4.647 4.120 0.017 0.000 0.295 87 V C -0.484 175.691 176.094 0.135 0.000 1.029 87 V CA -0.693 61.617 62.300 0.017 0.000 0.874 87 V CB 1.021 32.813 31.823 -0.052 0.000 0.985 87 V HN 0.672 nan 8.190 nan 0.000 0.438 88 Y N 1.224 121.586 120.300 0.104 0.000 2.693 88 Y HA 0.877 5.436 4.550 0.016 0.000 0.331 88 Y C -0.820 175.150 175.900 0.118 0.000 1.092 88 Y CA -1.524 56.658 58.100 0.138 0.000 1.131 88 Y CB 1.463 40.055 38.460 0.221 0.000 1.318 88 Y HN 0.509 nan 8.280 nan 0.000 0.510 89 D N 0.723 121.263 120.400 0.235 0.000 2.408 89 D HA 0.204 4.854 4.640 0.017 0.000 0.243 89 D C 0.731 177.163 176.300 0.221 0.000 1.075 89 D CA -0.677 53.381 54.000 0.096 0.000 0.832 89 D CB 2.092 42.957 40.800 0.110 0.000 1.162 89 D HN 0.733 nan 8.370 nan 0.000 0.515 90 V N 2.137 122.104 119.914 0.089 0.000 2.867 90 V HA -0.092 4.038 4.120 0.017 0.000 0.260 90 V C 1.431 177.603 176.094 0.130 0.000 1.099 90 V CA 2.122 64.531 62.300 0.181 0.000 1.122 90 V CB -1.395 30.488 31.823 0.100 0.000 0.708 90 V HN 0.705 nan 8.190 nan 0.000 0.490 91 T N -3.210 111.406 114.554 0.104 0.000 3.122 91 T HA 0.196 4.556 4.350 0.017 0.000 0.250 91 T C 0.306 175.062 174.700 0.093 0.000 1.067 91 T CA 0.462 62.610 62.100 0.081 0.000 0.966 91 T CB -0.195 68.711 68.868 0.062 0.000 1.002 91 T HN 0.547 nan 8.240 nan 0.000 0.542 92 D N 0.766 121.245 120.400 0.132 0.000 2.358 92 D HA 0.255 4.905 4.640 0.017 0.000 0.253 92 D C 0.896 177.290 176.300 0.156 0.000 1.288 92 D CA -0.457 53.624 54.000 0.135 0.000 0.950 92 D CB 1.842 42.729 40.800 0.146 0.000 1.197 92 D HN 0.004 nan 8.370 nan 0.000 0.550 93 Q N 2.362 122.229 119.800 0.110 0.000 2.124 93 Q HA -0.175 4.175 4.340 0.017 0.000 0.202 93 Q C 1.355 177.424 176.000 0.114 0.000 0.977 93 Q CA 1.817 57.684 55.803 0.108 0.000 0.850 93 Q CB 0.152 28.929 28.738 0.065 0.000 0.901 93 Q HN 0.485 nan 8.270 nan 0.000 0.429 94 E N -0.433 119.822 120.200 0.091 0.000 2.077 94 E HA -0.153 4.207 4.350 0.017 0.000 0.193 94 E C 1.870 178.524 176.600 0.090 0.000 0.989 94 E CA 1.553 57.994 56.400 0.068 0.000 0.800 94 E CB -0.396 29.341 29.700 0.063 0.000 0.746 94 E HN 0.498 nan 8.360 nan 0.000 0.452 95 S N -0.628 115.165 115.700 0.155 0.000 2.382 95 S HA -0.181 4.299 4.470 0.017 0.000 0.228 95 S C 2.054 176.776 174.600 0.204 0.000 1.027 95 S CA 1.064 59.396 58.200 0.220 0.000 0.991 95 S CB -0.700 62.666 63.200 0.277 0.000 0.823 95 S HN 0.382 nan 8.310 nan 0.000 0.469 96 F N 3.506 123.430 119.950 -0.044 0.000 2.206 96 F HA 0.125 4.663 4.527 0.017 0.000 0.298 96 F C 1.921 177.520 175.800 -0.335 0.000 1.090 96 F CA 1.165 58.943 58.000 -0.370 0.000 1.323 96 F CB -0.591 38.062 39.000 -0.578 0.000 1.028 96 F HN 0.126 nan 8.300 nan 0.000 0.492 97 N N 0.743 119.284 118.700 -0.264 0.000 2.205 97 N HA -0.130 4.620 4.740 0.017 0.000 0.186 97 N C 2.105 177.444 175.510 -0.284 0.000 1.015 97 N CA 1.360 54.221 53.050 -0.314 0.000 0.862 97 N CB -1.195 37.214 38.487 -0.131 0.000 0.986 97 N HN 0.460 nan 8.380 nan 0.000 0.429 98 G N 0.443 109.153 108.800 -0.150 0.000 2.509 98 G HA2 -0.107 3.863 3.960 0.017 0.000 0.218 98 G HA3 -0.107 3.863 3.960 0.017 0.000 0.218 98 G C 1.669 176.554 174.900 -0.026 0.000 1.124 98 G CA 0.316 45.359 45.100 -0.094 0.000 0.776 98 G HN 0.166 nan 8.290 nan 0.000 0.547 99 V N 1.396 121.261 119.914 -0.082 0.000 2.287 99 V HA -0.174 3.956 4.120 0.017 0.000 0.248 99 V C 3.374 179.483 176.094 0.024 0.000 1.053 99 V CA 2.845 65.144 62.300 -0.002 0.000 1.027 99 V CB -0.939 30.673 31.823 -0.353 0.000 0.646 99 V HN 0.581 nan 8.190 nan 0.000 0.447 100 K N -0.797 119.518 120.400 -0.141 0.000 2.103 100 K HA -0.235 4.095 4.320 0.017 0.000 0.207 100 K C 1.831 178.420 176.600 -0.018 0.000 1.048 100 K CA 2.218 58.516 56.287 0.018 0.000 0.930 100 K CB -0.642 31.827 32.500 -0.052 0.000 0.716 100 K HN 0.408 nan 8.250 nan 0.000 0.444 101 M N -1.503 118.026 119.600 -0.119 0.000 2.200 101 M HA 0.043 4.533 4.480 0.017 0.000 0.265 101 M C 2.139 178.330 176.300 -0.181 0.000 1.066 101 M CA 0.657 55.832 55.300 -0.208 0.000 1.127 101 M CB -1.240 31.151 32.600 -0.348 0.000 1.379 101 M HN 0.583 nan 8.290 nan 0.000 0.420 102 W N 0.725 122.031 121.300 0.010 0.000 2.358 102 W HA -0.104 4.564 4.660 0.013 0.000 0.303 102 W C 2.269 178.814 176.519 0.043 0.000 1.208 102 W CA 0.349 57.727 57.345 0.055 0.000 1.274 102 W CB -0.487 29.026 29.460 0.089 0.000 1.138 102 W HN 0.120 nan 8.180 nan 0.000 0.515 103 L N -0.024 121.353 121.223 0.258 0.000 2.083 103 L HA -0.271 4.079 4.340 0.017 0.000 0.209 103 L C 2.390 179.285 176.870 0.041 0.000 1.083 103 L CA 1.403 56.331 54.840 0.146 0.000 0.752 103 L CB -0.669 41.467 42.059 0.129 0.000 0.899 103 L HN 0.089 nan 8.230 nan 0.000 0.433 104 Q N -0.821 118.976 119.800 -0.006 0.000 2.230 104 Q HA -0.164 4.186 4.340 0.017 0.000 0.202 104 Q C 2.121 178.024 176.000 -0.161 0.000 0.963 104 Q CA 0.866 56.616 55.803 -0.089 0.000 0.866 104 Q CB 0.181 28.857 28.738 -0.103 0.000 0.931 104 Q HN 0.362 nan 8.270 nan 0.000 0.452 105 E N 0.500 120.631 120.200 -0.115 0.000 2.072 105 E HA -0.162 4.198 4.350 0.017 0.000 0.191 105 E C 1.966 178.344 176.600 -0.370 0.000 0.985 105 E CA 0.924 57.199 56.400 -0.209 0.000 0.801 105 E CB -0.086 29.622 29.700 0.014 0.000 0.750 105 E HN 0.438 nan 8.360 nan 0.000 0.452 106 I N 1.701 122.184 120.570 -0.144 0.000 2.179 106 I HA -0.269 3.911 4.170 0.017 0.000 0.242 106 I C 1.841 177.901 176.117 -0.095 0.000 1.088 106 I CA 1.231 62.501 61.300 -0.051 0.000 1.357 106 I CB -0.287 37.782 38.000 0.114 0.000 1.051 106 I HN -0.051 nan 8.210 nan 0.000 0.409 107 D N 0.656 120.990 120.400 -0.110 0.000 2.178 107 D HA -0.152 4.498 4.640 0.017 0.000 0.201 107 D C 2.322 178.498 176.300 -0.205 0.000 0.980 107 D CA 1.125 55.051 54.000 -0.122 0.000 0.842 107 D CB -0.216 40.520 40.800 -0.107 0.000 0.948 107 D HN 0.309 nan 8.370 nan 0.000 0.472 108 R N -1.016 119.261 120.500 -0.372 0.000 2.073 108 R HA -0.025 4.325 4.340 0.017 0.000 0.229 108 R C 1.575 177.526 176.300 -0.581 0.000 1.120 108 R CA 0.984 56.715 56.100 -0.615 0.000 0.967 108 R CB 0.004 29.660 30.300 -1.072 0.000 0.862 108 R HN 0.343 nan 8.270 nan 0.000 0.436 109 Y N -1.357 118.852 120.300 -0.152 0.000 2.467 109 Y HA 0.417 4.980 4.550 0.021 0.000 0.259 109 Y C 0.743 176.655 175.900 0.019 0.000 1.084 109 Y CA -0.583 57.468 58.100 -0.080 0.000 1.275 109 Y CB 0.613 39.000 38.460 -0.123 0.000 1.208 109 Y HN -0.016 nan 8.280 nan 0.000 0.511 110 A N 0.673 123.575 122.820 0.135 0.000 2.257 110 A HA 0.499 4.829 4.320 0.017 0.000 0.289 110 A C 0.281 177.903 177.584 0.063 0.000 1.095 110 A CA -0.362 51.761 52.037 0.143 0.000 0.836 110 A CB 0.037 19.137 19.000 0.168 0.000 1.111 110 A HN 0.129 nan 8.150 nan 0.000 0.497 111 T N 0.716 115.299 114.554 0.049 0.000 2.898 111 T HA 0.193 4.553 4.350 0.017 0.000 0.301 111 T C 1.647 176.356 174.700 0.014 0.000 1.049 111 T CA 0.468 62.580 62.100 0.021 0.000 1.095 111 T CB 1.203 70.077 68.868 0.010 0.000 0.976 111 T HN 0.922 nan 8.240 nan 0.000 0.539 112 S N 1.460 117.160 115.700 0.001 0.000 2.420 112 S HA -0.158 4.322 4.470 0.017 0.000 0.237 112 S C 1.586 176.187 174.600 0.001 0.000 1.023 112 S CA 1.769 59.966 58.200 -0.005 0.000 0.991 112 S CB -0.661 62.532 63.200 -0.012 0.000 0.792 112 S HN 0.818 nan 8.310 nan 0.000 0.488 113 T N 0.535 115.093 114.554 0.007 0.000 3.069 113 T HA 0.324 4.684 4.350 0.017 0.000 0.252 113 T C 0.385 175.097 174.700 0.019 0.000 1.053 113 T CA -0.062 62.044 62.100 0.009 0.000 0.964 113 T CB 0.158 69.031 68.868 0.007 0.000 1.005 113 T HN 0.243 nan 8.240 nan 0.000 0.532 114 V N 3.790 123.722 119.914 0.029 0.000 2.694 114 V HA 0.067 4.197 4.120 0.017 0.000 0.306 114 V C 0.096 176.217 176.094 0.046 0.000 1.054 114 V CA -0.415 61.913 62.300 0.046 0.000 1.161 114 V CB -0.168 31.697 31.823 0.069 0.000 0.916 114 V HN 0.255 nan 8.190 nan 0.000 0.490 115 L N 7.533 128.785 121.223 0.048 0.000 2.416 115 L HA 0.409 4.759 4.340 0.017 0.000 0.272 115 L C 0.367 177.269 176.870 0.054 0.000 1.161 115 L CA 0.607 55.470 54.840 0.038 0.000 0.845 115 L CB 0.571 42.644 42.059 0.022 0.000 1.119 115 L HN 0.705 nan 8.230 nan 0.000 0.464 116 K N 3.077 123.505 120.400 0.047 0.000 2.426 116 K HA 0.746 5.076 4.320 0.017 0.000 0.251 116 K C -1.452 175.182 176.600 0.057 0.000 0.941 116 K CA -0.903 55.420 56.287 0.061 0.000 0.808 116 K CB 2.909 35.448 32.500 0.064 0.000 1.265 116 K HN 0.269 nan 8.250 nan 0.000 0.432 117 L N 2.570 123.832 121.223 0.065 0.000 2.493 117 L HA 0.452 4.802 4.340 0.017 0.000 0.265 117 L C -2.034 174.904 176.870 0.113 0.000 0.954 117 L CA -0.802 54.079 54.840 0.068 0.000 0.844 117 L CB 1.776 43.837 42.059 0.003 0.000 1.302 117 L HN 0.576 nan 8.230 nan 0.000 0.405 118 L N 5.607 126.957 121.223 0.210 0.000 2.289 118 L HA 0.774 5.124 4.340 0.017 0.000 0.285 118 L C -1.165 175.932 176.870 0.378 0.000 1.049 118 L CA -0.120 54.917 54.840 0.329 0.000 0.804 118 L CB 1.651 43.955 42.059 0.408 0.000 1.195 118 L HN 0.460 nan 8.230 nan 0.000 0.428 119 V N 4.579 124.639 119.914 0.244 0.000 2.483 119 V HA 0.603 4.733 4.120 0.017 0.000 0.297 119 V C 0.423 176.437 176.094 -0.134 0.000 1.027 119 V CA -0.480 61.855 62.300 0.057 0.000 0.855 119 V CB 1.517 33.277 31.823 -0.104 0.000 0.995 119 V HN 0.900 nan 8.190 nan 0.000 0.424 120 G N 3.068 111.731 108.800 -0.229 0.000 2.404 120 G HA2 0.398 4.368 3.960 0.017 0.000 0.316 120 G HA3 0.398 4.368 3.960 0.017 0.000 0.316 120 G C -0.356 174.301 174.900 -0.405 0.000 1.074 120 G CA -0.290 44.283 45.100 -0.877 0.000 0.989 120 G HN 0.613 nan 8.290 nan 0.000 0.430 121 N N 1.202 119.687 118.700 -0.358 0.000 2.447 121 N HA 0.302 5.051 4.740 0.017 0.000 0.271 121 N C 0.660 176.109 175.510 -0.101 0.000 1.226 121 N CA -0.496 52.455 53.050 -0.164 0.000 0.980 121 N CB 0.496 38.920 38.487 -0.105 0.000 1.206 121 N HN 0.508 nan 8.380 nan 0.000 0.558 122 K N -0.642 119.725 120.400 -0.054 0.000 3.192 122 K HA -0.179 4.151 4.320 0.017 0.000 0.278 122 K C 0.767 177.352 176.600 -0.026 0.000 1.164 122 K CA 0.758 57.029 56.287 -0.026 0.000 0.816 122 K CB -2.674 29.825 32.500 -0.001 0.000 1.256 122 K HN 0.694 nan 8.250 nan 0.000 0.497 123 C N -0.584 118.692 119.300 -0.040 0.000 2.491 123 C HA -0.037 4.433 4.460 0.017 0.000 0.277 123 C C 2.077 177.050 174.990 -0.028 0.000 1.455 123 C CA 0.643 59.644 59.018 -0.027 0.000 1.758 123 C CB -0.565 27.154 27.740 -0.036 0.000 1.745 123 C HN 0.592 nan 8.230 nan 0.000 0.558 124 D N 1.545 121.923 120.400 -0.038 0.000 2.269 124 D HA -0.114 4.536 4.640 0.017 0.000 0.208 124 D C 1.141 177.428 176.300 -0.021 0.000 0.963 124 D CA 0.655 54.631 54.000 -0.039 0.000 0.864 124 D CB -0.435 40.327 40.800 -0.062 0.000 0.936 124 D HN 0.577 nan 8.370 nan 0.000 0.505 125 L N 1.034 122.252 121.223 -0.009 0.000 2.672 125 L HA 0.161 4.510 4.340 0.017 0.000 0.238 125 L C 1.591 178.466 176.870 0.009 0.000 1.392 125 L CA -0.280 54.563 54.840 0.005 0.000 1.238 125 L CB -0.078 41.992 42.059 0.017 0.000 1.548 125 L HN -0.170 nan 8.230 nan 0.000 0.423 126 K N -0.152 120.249 120.400 0.002 0.000 2.113 126 K HA -0.220 4.110 4.320 0.017 0.000 0.208 126 K C 1.601 178.207 176.600 0.011 0.000 1.047 126 K CA 1.343 57.633 56.287 0.005 0.000 0.928 126 K CB 0.012 32.510 32.500 -0.003 0.000 0.716 126 K HN 0.357 nan 8.250 nan 0.000 0.446 127 D N 0.781 121.187 120.400 0.010 0.000 2.190 127 D HA -0.159 4.491 4.640 0.017 0.000 0.200 127 D C 0.986 177.297 176.300 0.018 0.000 0.992 127 D CA 1.311 55.319 54.000 0.013 0.000 0.854 127 D CB 0.232 41.040 40.800 0.013 0.000 0.936 127 D HN 0.214 nan 8.370 nan 0.000 0.462 128 K N -0.302 120.112 120.400 0.022 0.000 2.447 128 K HA 0.118 4.448 4.320 0.017 0.000 0.205 128 K C 0.487 177.106 176.600 0.033 0.000 1.059 128 K CA -0.442 55.862 56.287 0.029 0.000 1.065 128 K CB 1.359 33.879 32.500 0.033 0.000 0.885 128 K HN -0.077 nan 8.250 nan 0.000 0.545 129 R N 1.461 121.979 120.500 0.031 0.000 2.538 129 R HA -0.006 4.344 4.340 0.017 0.000 0.282 129 R C 0.317 176.635 176.300 0.030 0.000 1.009 129 R CA 0.291 56.413 56.100 0.037 0.000 1.063 129 R CB 0.519 30.841 30.300 0.037 0.000 0.945 129 R HN -0.096 nan 8.270 nan 0.000 0.414 130 V N 4.460 124.392 119.914 0.030 0.000 3.539 130 V HA 0.074 4.204 4.120 0.017 0.000 0.262 130 V C -0.189 175.888 176.094 -0.028 0.000 1.381 130 V CA -0.033 62.275 62.300 0.012 0.000 1.060 130 V CB 1.298 33.136 31.823 0.025 0.000 0.842 130 V HN 0.513 nan 8.190 nan 0.000 0.445 131 V N 1.906 121.794 119.914 -0.043 0.000 2.318 131 V HA 0.334 4.464 4.120 0.017 0.000 0.271 131 V C 0.037 176.070 176.094 -0.101 0.000 1.030 131 V CA -0.659 61.530 62.300 -0.185 0.000 0.844 131 V CB 0.912 32.535 31.823 -0.333 0.000 1.015 131 V HN 0.425 nan 8.190 nan 0.000 0.460 132 E N 2.324 122.462 120.200 -0.104 0.000 2.360 132 E HA 0.070 4.430 4.350 0.017 0.000 0.269 132 E C 0.498 177.123 176.600 0.043 0.000 1.022 132 E CA -0.077 56.325 56.400 0.002 0.000 0.887 132 E CB 0.780 30.484 29.700 0.006 0.000 0.990 132 E HN 0.679 nan 8.360 nan 0.000 0.426 133 Y N 3.924 124.261 120.300 0.061 0.000 2.114 133 Y HA -0.350 4.210 4.550 0.017 0.000 0.282 133 Y C 1.399 177.392 175.900 0.154 0.000 1.165 133 Y CA 2.242 60.452 58.100 0.183 0.000 1.148 133 Y CB 0.131 38.690 38.460 0.165 0.000 0.972 133 Y HN 0.606 nan 8.280 nan 0.000 0.504 134 D N -0.544 119.980 120.400 0.206 0.000 2.182 134 D HA -0.179 4.471 4.640 0.017 0.000 0.201 134 D C 2.369 178.648 176.300 -0.035 0.000 0.986 134 D CA 1.571 55.630 54.000 0.099 0.000 0.847 134 D CB -0.428 40.452 40.800 0.133 0.000 0.942 134 D HN 0.354 nan 8.370 nan 0.000 0.467 135 V N 1.222 121.092 119.914 -0.074 0.000 2.307 135 V HA -0.192 3.938 4.120 0.017 0.000 0.245 135 V C 2.521 178.523 176.094 -0.153 0.000 1.045 135 V CA 1.768 64.005 62.300 -0.105 0.000 1.024 135 V CB -0.763 30.968 31.823 -0.153 0.000 0.651 135 V HN 0.191 nan 8.190 nan 0.000 0.449 136 A N 0.149 122.741 122.820 -0.380 0.000 1.930 136 A HA -0.233 4.097 4.320 0.017 0.000 0.217 136 A C 2.204 179.425 177.584 -0.606 0.000 1.175 136 A CA 2.171 53.898 52.037 -0.516 0.000 0.627 136 A CB -0.466 18.045 19.000 -0.816 0.000 0.815 136 A HN 0.476 nan 8.150 nan 0.000 0.443 137 K N 0.179 120.234 120.400 -0.575 0.000 2.057 137 K HA -0.115 4.215 4.320 0.017 0.000 0.207 137 K C 2.021 178.554 176.600 -0.112 0.000 1.049 137 K CA 2.292 58.388 56.287 -0.318 0.000 0.931 137 K CB -0.645 31.695 32.500 -0.267 0.000 0.714 137 K HN 0.431 nan 8.250 nan 0.000 0.440 138 E N 0.197 120.362 120.200 -0.059 0.000 2.110 138 E HA -0.168 4.191 4.350 0.017 0.000 0.193 138 E C 1.930 178.543 176.600 0.021 0.000 0.988 138 E CA 1.483 57.883 56.400 0.001 0.000 0.804 138 E CB -1.056 28.658 29.700 0.024 0.000 0.745 138 E HN 0.466 nan 8.360 nan 0.000 0.458 139 F N 1.295 121.189 119.950 -0.094 0.000 2.102 139 F HA 0.052 4.588 4.527 0.016 0.000 0.298 139 F C 2.729 178.472 175.800 -0.096 0.000 1.105 139 F CA 1.852 59.802 58.000 -0.083 0.000 1.239 139 F CB -0.501 38.468 39.000 -0.051 0.000 0.991 139 F HN 0.274 nan 8.300 nan 0.000 0.474 140 A N 0.024 122.831 122.820 -0.022 0.000 1.883 140 A HA -0.217 4.113 4.320 0.017 0.000 0.217 140 A C 2.015 179.548 177.584 -0.085 0.000 1.186 140 A CA 2.057 54.060 52.037 -0.058 0.000 0.624 140 A CB -1.111 17.898 19.000 0.015 0.000 0.822 140 A HN 0.457 nan 8.150 nan 0.000 0.444 141 D N 0.095 120.462 120.400 -0.056 0.000 2.092 141 D HA -0.109 4.540 4.640 0.017 0.000 0.193 141 D C 2.228 178.476 176.300 -0.087 0.000 0.994 141 D CA 1.773 55.748 54.000 -0.041 0.000 0.828 141 D CB -0.550 40.242 40.800 -0.014 0.000 0.963 141 D HN 0.419 nan 8.370 nan 0.000 0.450 142 A N 0.650 123.388 122.820 -0.135 0.000 2.024 142 A HA -0.149 4.181 4.320 0.017 0.000 0.220 142 A C 1.702 179.161 177.584 -0.208 0.000 1.164 142 A CA 1.166 53.106 52.037 -0.162 0.000 0.643 142 A CB -0.253 18.637 19.000 -0.184 0.000 0.806 142 A HN 0.163 nan 8.150 nan 0.000 0.451 143 N N -0.832 117.703 118.700 -0.275 0.000 2.235 143 N HA 0.120 4.870 4.740 0.017 0.000 0.209 143 N C 0.588 176.019 175.510 -0.131 0.000 1.122 143 N CA 0.906 53.806 53.050 -0.251 0.000 0.845 143 N CB 0.335 38.586 38.487 -0.393 0.000 1.004 143 N HN 0.565 nan 8.380 nan 0.000 0.499 144 K N 0.925 121.270 120.400 -0.092 0.000 3.071 144 K HA -0.216 4.114 4.320 0.017 0.000 0.262 144 K C 0.236 176.826 176.600 -0.018 0.000 0.977 144 K CA 1.703 57.964 56.287 -0.043 0.000 0.721 144 K CB -2.650 29.828 32.500 -0.038 0.000 1.293 144 K HN 0.664 nan 8.250 nan 0.000 0.475 145 M N -1.718 117.879 119.600 -0.006 0.000 2.530 145 M HA 0.815 5.304 4.480 0.017 0.000 0.307 145 M C -2.759 173.588 176.300 0.079 0.000 1.161 145 M CA -2.502 52.819 55.300 0.035 0.000 0.903 145 M CB 2.567 35.193 32.600 0.043 0.000 1.711 145 M HN -0.054 nan 8.290 nan 0.000 0.451 146 P HA 0.284 nan 4.420 nan 0.000 0.272 146 P C -1.567 175.866 177.300 0.222 0.000 1.240 146 P CA 0.117 63.291 63.100 0.124 0.000 0.791 146 P CB 0.529 32.273 31.700 0.073 0.000 0.978 147 F N 1.399 121.375 119.950 0.044 0.000 2.588 147 F HA 0.595 5.131 4.527 0.016 0.000 0.314 147 F C -2.130 173.713 175.800 0.071 0.000 1.134 147 F CA -1.109 56.925 58.000 0.057 0.000 0.961 147 F CB 1.085 40.111 39.000 0.043 0.000 1.239 147 F HN 0.053 nan 8.300 nan 0.000 0.448 148 L N 4.691 125.599 121.223 -0.524 0.000 2.422 148 L HA 0.487 4.837 4.340 0.017 0.000 0.264 148 L C -0.873 175.630 176.870 -0.612 0.000 0.984 148 L CA -0.478 54.035 54.840 -0.544 0.000 0.819 148 L CB 2.468 44.384 42.059 -0.238 0.000 1.330 148 L HN 0.571 nan 8.230 nan 0.000 0.410 149 E N 0.954 120.876 120.200 -0.463 0.000 2.216 149 E HA 0.640 5.000 4.350 0.017 0.000 0.279 149 E C -0.745 175.759 176.600 -0.160 0.000 0.997 149 E CA -0.458 55.798 56.400 -0.239 0.000 0.817 149 E CB 1.839 31.484 29.700 -0.092 0.000 1.096 149 E HN 0.645 nan 8.360 nan 0.000 0.393 150 T N -1.033 113.442 114.554 -0.132 0.000 2.865 150 T HA 0.573 4.933 4.350 0.017 0.000 0.294 150 T C -0.597 174.058 174.700 -0.075 0.000 1.119 150 T CA -0.947 61.095 62.100 -0.098 0.000 1.007 150 T CB 1.814 70.624 68.868 -0.098 0.000 1.225 150 T HN 0.238 nan 8.240 nan 0.000 0.515 151 S N -0.343 115.323 115.700 -0.057 0.000 2.776 151 S HA 0.594 5.074 4.470 0.017 0.000 0.284 151 S C 1.077 175.643 174.600 -0.057 0.000 1.160 151 S CA -0.150 58.013 58.200 -0.062 0.000 1.051 151 S CB 0.732 63.884 63.200 -0.080 0.000 1.037 151 S HN 1.213 nan 8.310 nan 0.000 0.485 152 A N 4.585 127.392 122.820 -0.021 0.000 2.019 152 A HA 0.036 4.366 4.320 0.017 0.000 0.219 152 A C 1.902 179.352 177.584 -0.224 0.000 1.164 152 A CA 1.369 53.423 52.037 0.028 0.000 0.644 152 A CB -0.593 18.523 19.000 0.194 0.000 0.805 152 A HN 0.896 nan 8.150 nan 0.000 0.449 153 L N 1.054 121.985 121.223 -0.488 0.000 1.994 153 L HA -0.132 4.218 4.340 0.017 0.000 0.208 153 L C 1.451 178.017 176.870 -0.506 0.000 1.071 153 L CA 2.902 57.157 54.840 -0.976 0.000 0.745 153 L CB -0.660 41.021 42.059 -0.630 0.000 0.892 153 L HN 0.600 nan 8.230 nan 0.000 0.431 154 D N -3.220 117.024 120.400 -0.261 0.000 2.395 154 D HA 0.137 4.787 4.640 0.017 0.000 0.213 154 D C 0.851 177.097 176.300 -0.090 0.000 1.110 154 D CA 0.702 54.610 54.000 -0.153 0.000 0.835 154 D CB 0.378 41.111 40.800 -0.113 0.000 0.965 154 D HN 0.269 nan 8.370 nan 0.000 0.505 155 S N -1.763 113.891 115.700 -0.076 0.000 2.596 155 S HA -0.181 4.299 4.470 0.017 0.000 0.260 155 S C 0.438 175.035 174.600 -0.004 0.000 1.282 155 S CA 0.892 59.083 58.200 -0.015 0.000 1.357 155 S CB -2.177 61.022 63.200 -0.002 0.000 1.674 155 S HN 0.529 nan 8.310 nan 0.000 0.641 156 T N 3.527 118.063 114.554 -0.031 0.000 2.822 156 T HA 0.167 4.527 4.350 0.017 0.000 0.288 156 T C 0.938 175.621 174.700 -0.028 0.000 0.991 156 T CA 0.768 62.849 62.100 -0.033 0.000 1.176 156 T CB -0.018 68.820 68.868 -0.051 0.000 0.951 156 T HN 0.486 nan 8.240 nan 0.000 0.526 157 N N 1.114 119.801 118.700 -0.020 0.000 2.857 157 N HA -0.195 4.555 4.740 0.017 0.000 0.242 157 N C 1.237 176.742 175.510 -0.007 0.000 0.983 157 N CA 1.023 54.056 53.050 -0.028 0.000 0.934 157 N CB -1.601 36.842 38.487 -0.074 0.000 1.115 157 N HN 0.459 nan 8.380 nan 0.000 0.593 158 V N 0.750 120.691 119.914 0.046 0.000 2.255 158 V HA -0.239 3.891 4.120 0.017 0.000 0.247 158 V C 2.363 178.579 176.094 0.204 0.000 1.051 158 V CA 2.495 64.871 62.300 0.127 0.000 1.018 158 V CB -0.380 31.565 31.823 0.203 0.000 0.641 158 V HN 0.438 nan 8.190 nan 0.000 0.445 159 E N -0.027 120.321 120.200 0.247 0.000 2.077 159 E HA -0.284 4.076 4.350 0.017 0.000 0.193 159 E C 1.894 178.582 176.600 0.147 0.000 0.989 159 E CA 1.694 58.288 56.400 0.324 0.000 0.800 159 E CB -0.125 29.759 29.700 0.307 0.000 0.746 159 E HN 0.641 nan 8.360 nan 0.000 0.452 160 D N 0.096 120.541 120.400 0.075 0.000 2.133 160 D HA -0.185 4.465 4.640 0.017 0.000 0.195 160 D C 1.776 178.049 176.300 -0.045 0.000 0.997 160 D CA 1.599 55.610 54.000 0.018 0.000 0.840 160 D CB -0.263 40.534 40.800 -0.004 0.000 0.947 160 D HN 0.317 nan 8.370 nan 0.000 0.452 161 A N -0.179 122.571 122.820 -0.118 0.000 1.865 161 A HA -0.180 4.150 4.320 0.017 0.000 0.217 161 A C 2.080 179.463 177.584 -0.335 0.000 1.191 161 A CA 1.259 53.140 52.037 -0.260 0.000 0.623 161 A CB -1.116 17.643 19.000 -0.401 0.000 0.826 161 A HN 0.242 nan 8.150 nan 0.000 0.444 162 F N -0.173 119.572 119.950 -0.341 0.000 2.186 162 F HA -0.041 4.496 4.527 0.016 0.000 0.299 162 F C 2.121 177.784 175.800 -0.228 0.000 1.090 162 F CA 1.064 58.778 58.000 -0.477 0.000 1.307 162 F CB -0.262 37.920 39.000 -1.365 0.000 1.019 162 F HN 0.090 nan 8.300 nan 0.000 0.489 163 L N -0.905 120.340 121.223 0.037 0.000 2.109 163 L HA -0.172 4.178 4.340 0.017 0.000 0.207 163 L C 2.370 179.282 176.870 0.069 0.000 1.086 163 L CA 1.235 56.140 54.840 0.110 0.000 0.760 163 L CB -1.100 41.040 42.059 0.134 0.000 0.910 163 L HN 0.104 nan 8.230 nan 0.000 0.437 164 T N -0.050 114.514 114.554 0.018 0.000 2.635 164 T HA -0.298 4.062 4.350 0.017 0.000 0.267 164 T C 1.838 176.545 174.700 0.012 0.000 1.040 164 T CA 2.047 64.150 62.100 0.006 0.000 1.156 164 T CB -0.226 68.627 68.868 -0.024 0.000 0.863 164 T HN 0.177 nan 8.240 nan 0.000 0.430 165 M N 1.779 121.377 119.600 -0.003 0.000 2.117 165 M HA 0.136 4.626 4.480 0.017 0.000 0.262 165 M C 2.331 178.659 176.300 0.047 0.000 1.065 165 M CA 1.488 56.796 55.300 0.013 0.000 1.114 165 M CB -1.031 31.570 32.600 0.002 0.000 1.361 165 M HN 0.191 nan 8.290 nan 0.000 0.408 166 A N 0.151 123.041 122.820 0.118 0.000 1.908 166 A HA -0.211 4.119 4.320 0.017 0.000 0.218 166 A C 2.356 180.023 177.584 0.138 0.000 1.181 166 A CA 2.071 54.237 52.037 0.215 0.000 0.627 166 A CB -0.718 18.466 19.000 0.307 0.000 0.818 166 A HN 0.602 nan 8.150 nan 0.000 0.445 167 R N -0.923 119.639 120.500 0.102 0.000 2.081 167 R HA -0.152 4.198 4.340 0.017 0.000 0.235 167 R C 2.533 178.840 176.300 0.011 0.000 1.131 167 R CA 1.682 57.825 56.100 0.071 0.000 0.960 167 R CB -0.327 30.011 30.300 0.062 0.000 0.856 167 R HN 0.698 nan 8.270 nan 0.000 0.436 168 Q N 0.196 119.990 119.800 -0.009 0.000 2.096 168 Q HA -0.181 4.169 4.340 0.017 0.000 0.204 168 Q C 2.089 178.031 176.000 -0.097 0.000 0.982 168 Q CA 1.559 57.343 55.803 -0.033 0.000 0.850 168 Q CB -0.098 28.629 28.738 -0.019 0.000 0.901 168 Q HN 0.397 nan 8.270 nan 0.000 0.422 169 I N 0.209 120.656 120.570 -0.204 0.000 2.286 169 I HA -0.240 3.940 4.170 0.017 0.000 0.245 169 I C 2.435 178.254 176.117 -0.497 0.000 1.104 169 I CA 0.958 61.989 61.300 -0.449 0.000 1.397 169 I CB -0.226 37.267 38.000 -0.844 0.000 1.072 169 I HN 0.098 nan 8.210 nan 0.000 0.417 170 K N 1.236 121.430 120.400 -0.344 0.000 2.097 170 K HA -0.186 4.144 4.320 0.017 0.000 0.206 170 K C 1.819 178.436 176.600 0.029 0.000 1.049 170 K CA 1.481 57.767 56.287 -0.002 0.000 0.933 170 K CB 0.045 32.699 32.500 0.257 0.000 0.717 170 K HN 0.308 nan 8.250 nan 0.000 0.442 171 E N 0.349 120.549 120.200 -0.000 0.000 2.418 171 E HA -0.020 4.340 4.350 0.017 0.000 0.197 171 E C 0.229 176.828 176.600 -0.002 0.000 1.026 171 E CA -0.048 56.361 56.400 0.014 0.000 0.862 171 E CB 0.354 30.062 29.700 0.013 0.000 0.799 171 E HN 0.150 nan 8.360 nan 0.000 0.518 172 S N 0.000 115.679 115.700 -0.036 0.000 2.498 172 S HA 0.000 4.480 4.470 0.017 0.000 0.327 172 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 172 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517