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 3fik_1_F DATA FIRST_RESID 1 DATA SEQUENCE AKLHDYYKDE VVKKLMTEFN YNSVMQVPRV EKITLNMGVG EAIADKKLLD DATA SEQUENCE NAAADLAAIS GQKPLITKAR KSVAGFKIRQ GYPIGCKVTL RGERMWEFFE DATA SEQUENCE RLITIAVPRI RDFRGLSAKS FDGRGNYSMG VREQIIFPEI DYDKVDRVRG DATA SEQUENCE LDITITTTAK SDEEGRALLA AFDFPFRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.632 177.584 0.080 0.000 1.274 1 A CA 0.000 52.184 52.037 0.245 0.000 0.836 1 A CB 0.000 19.172 19.000 0.287 0.000 0.831 2 K N 0.007 120.471 120.400 0.106 0.000 1.975 2 K HA -0.114 4.206 4.320 0.000 0.000 0.225 2 K C 1.745 178.284 176.600 -0.103 0.000 1.050 2 K CA 2.019 58.331 56.287 0.042 0.000 0.992 2 K CB -0.871 31.708 32.500 0.132 0.000 0.738 2 K HN 0.496 nan 8.250 nan 0.000 0.446 3 L N 0.557 121.608 121.223 -0.287 0.000 2.127 3 L HA -0.203 4.138 4.340 0.000 0.000 0.211 3 L C 2.343 178.970 176.870 -0.406 0.000 1.089 3 L CA 1.861 56.478 54.840 -0.372 0.000 0.757 3 L CB -0.685 41.158 42.059 -0.360 0.000 0.899 3 L HN 0.401 nan 8.230 nan 0.000 0.434 4 H N -0.205 118.378 119.070 -0.811 0.000 2.267 4 H HA -0.185 4.371 4.556 0.000 0.000 0.297 4 H C 1.902 177.145 175.328 -0.143 0.000 1.080 4 H CA 2.401 58.122 56.048 -0.545 0.000 1.278 4 H CB -0.179 29.214 29.762 -0.615 0.000 1.365 4 H HN 0.435 nan 8.280 nan 0.000 0.489 5 D N -0.582 119.674 120.400 -0.239 0.000 2.104 5 D HA -0.229 4.411 4.640 0.000 0.000 0.194 5 D C 2.035 178.262 176.300 -0.122 0.000 0.994 5 D CA 1.527 55.434 54.000 -0.155 0.000 0.830 5 D CB -0.842 39.936 40.800 -0.037 0.000 0.959 5 D HN 0.473 nan 8.370 nan 0.000 0.452 6 Y N 0.902 121.112 120.300 -0.150 0.000 2.139 6 Y HA -0.375 4.175 4.550 0.000 0.000 0.282 6 Y C 2.328 178.180 175.900 -0.079 0.000 1.179 6 Y CA 1.618 59.651 58.100 -0.112 0.000 1.161 6 Y CB -0.680 37.707 38.460 -0.121 0.000 0.970 6 Y HN -0.015 nan 8.280 nan 0.000 0.511 7 Y N 1.853 122.061 120.300 -0.154 0.000 2.014 7 Y HA -0.352 4.198 4.550 0.000 0.000 0.270 7 Y C 2.607 178.355 175.900 -0.254 0.000 1.145 7 Y CA 2.933 60.926 58.100 -0.177 0.000 1.106 7 Y CB -0.620 37.730 38.460 -0.182 0.000 0.968 7 Y HN 0.291 nan 8.280 nan 0.000 0.484 8 K N -0.988 119.355 120.400 -0.095 0.000 2.362 8 K HA -0.080 4.240 4.320 0.000 0.000 0.200 8 K C 0.236 176.723 176.600 -0.190 0.000 1.046 8 K CA 1.888 58.088 56.287 -0.146 0.000 0.952 8 K CB 0.012 32.464 32.500 -0.080 0.000 0.753 8 K HN 0.339 nan 8.250 nan 0.000 0.466 9 D N 0.007 120.268 120.400 -0.232 0.000 2.620 9 D HA 0.065 4.705 4.640 0.000 0.000 0.260 9 D C 0.332 176.469 176.300 -0.271 0.000 1.367 9 D CA 0.084 53.964 54.000 -0.201 0.000 0.805 9 D CB 0.885 41.600 40.800 -0.142 0.000 1.096 9 D HN 0.214 nan 8.370 nan 0.000 0.488 10 E N 0.460 120.409 120.200 -0.418 0.000 3.952 10 E HA 0.009 4.359 4.350 0.000 0.000 0.223 10 E C 0.816 177.161 176.600 -0.425 0.000 1.295 10 E CA 0.405 56.523 56.400 -0.471 0.000 1.670 10 E CB 0.543 29.787 29.700 -0.759 0.000 1.588 10 E HN 0.019 nan 8.360 nan 0.000 0.664 11 V N 0.239 119.827 119.914 -0.543 0.000 3.641 11 V HA 0.339 4.459 4.120 0.000 0.000 0.286 11 V C 1.186 177.091 176.094 -0.315 0.000 1.027 11 V CA -0.121 61.984 62.300 -0.325 0.000 1.032 11 V CB 0.567 32.255 31.823 -0.225 0.000 1.238 11 V HN 0.264 nan 8.190 nan 0.000 0.439 12 V N 0.237 120.017 119.914 -0.223 0.000 6.413 12 V HA -0.156 3.964 4.120 0.000 0.000 0.342 12 V C 0.578 176.596 176.094 -0.127 0.000 0.454 12 V CA 1.550 63.736 62.300 -0.190 0.000 0.688 12 V CB -3.079 28.515 31.823 -0.381 0.000 0.279 12 V HN 1.372 nan 8.190 nan 0.000 1.086 13 K N -1.472 118.866 120.400 -0.103 0.000 1.218 13 K HA -0.018 4.302 4.320 0.000 0.000 0.075 13 K C 1.356 177.890 176.600 -0.110 0.000 2.419 13 K CA 0.079 56.308 56.287 -0.096 0.000 1.018 13 K CB -0.513 31.924 32.500 -0.105 0.000 2.696 13 K HN 0.260 nan 8.250 nan 0.000 0.337 14 K N 2.066 122.390 120.400 -0.126 0.000 2.031 14 K HA 0.150 4.470 4.320 0.000 0.000 0.205 14 K C 1.831 178.339 176.600 -0.152 0.000 1.049 14 K CA 1.279 57.486 56.287 -0.133 0.000 0.939 14 K CB 0.040 32.465 32.500 -0.125 0.000 0.717 14 K HN 0.259 nan 8.250 nan 0.000 0.438 15 L N 0.465 121.626 121.223 -0.103 0.000 2.395 15 L HA 0.001 4.341 4.340 0.000 0.000 0.218 15 L C 1.523 178.228 176.870 -0.275 0.000 1.130 15 L CA 0.115 54.890 54.840 -0.109 0.000 0.826 15 L CB -0.083 42.064 42.059 0.148 0.000 0.941 15 L HN 0.142 nan 8.230 nan 0.000 0.451 16 M N -0.530 118.981 119.600 -0.148 0.000 2.581 16 M HA 0.023 4.503 4.480 0.000 0.000 0.224 16 M C 1.199 177.409 176.300 -0.149 0.000 1.171 16 M CA 0.730 55.956 55.300 -0.122 0.000 0.993 16 M CB -0.517 32.068 32.600 -0.025 0.000 1.685 16 M HN 0.245 nan 8.290 nan 0.000 0.479 17 T N -5.881 108.546 114.554 -0.212 0.000 3.092 17 T HA 0.214 4.564 4.350 0.000 0.000 0.273 17 T C 1.315 175.832 174.700 -0.304 0.000 0.898 17 T CA -0.176 61.800 62.100 -0.206 0.000 0.868 17 T CB 0.114 68.888 68.868 -0.156 0.000 1.228 17 T HN 0.341 nan 8.240 nan 0.000 0.555 18 E N -0.241 119.667 120.200 -0.486 0.000 2.372 18 E HA 0.286 4.636 4.350 0.000 0.000 0.201 18 E C 0.126 175.936 176.600 -1.316 0.000 0.938 18 E CA 0.221 56.135 56.400 -0.810 0.000 0.944 18 E CB 0.404 29.560 29.700 -0.907 0.000 0.937 18 E HN 0.544 nan 8.360 nan 0.000 0.495 19 F N 0.083 119.827 119.950 -0.344 0.000 2.856 19 F HA 0.333 4.860 4.527 0.000 0.000 0.338 19 F C -0.014 175.539 175.800 -0.411 0.000 1.100 19 F CA -0.552 57.213 58.000 -0.392 0.000 1.150 19 F CB 0.383 39.050 39.000 -0.555 0.000 1.101 19 F HN -0.177 nan 8.300 nan 0.000 0.548 20 N N 1.014 119.534 118.700 -0.301 0.000 2.727 20 N HA -0.239 4.501 4.740 0.000 0.000 0.251 20 N C -1.035 174.470 175.510 -0.008 0.000 1.040 20 N CA 0.435 53.405 53.050 -0.134 0.000 0.712 20 N CB -1.625 36.817 38.487 -0.076 0.000 0.912 20 N HN 0.256 nan 8.380 nan 0.000 0.545 21 Y N 0.815 121.158 120.300 0.072 0.000 2.578 21 Y HA 0.050 4.600 4.550 0.000 0.000 0.339 21 Y C 2.027 177.949 175.900 0.036 0.000 1.231 21 Y CA -0.287 57.851 58.100 0.064 0.000 1.461 21 Y CB 0.301 38.800 38.460 0.064 0.000 1.323 21 Y HN 0.124 nan 8.280 nan 0.000 0.590 22 N N 0.066 118.892 118.700 0.211 0.000 2.415 22 N HA 0.008 4.748 4.740 0.000 0.000 0.176 22 N C -0.437 175.124 175.510 0.085 0.000 1.042 22 N CA 0.435 53.552 53.050 0.112 0.000 0.902 22 N CB 0.313 38.848 38.487 0.080 0.000 0.986 22 N HN 0.328 nan 8.380 nan 0.000 0.447 23 S N -0.448 115.303 115.700 0.085 0.000 2.548 23 S HA 0.196 4.666 4.470 0.000 0.000 0.276 23 S C 0.470 175.081 174.600 0.018 0.000 1.129 23 S CA -0.660 57.563 58.200 0.039 0.000 0.931 23 S CB 2.914 66.122 63.200 0.014 0.000 1.068 23 S HN -0.095 nan 8.310 nan 0.000 0.480 24 V N 3.632 123.559 119.914 0.021 0.000 3.510 24 V HA -0.018 4.102 4.120 0.000 0.000 0.270 24 V C 1.023 177.104 176.094 -0.021 0.000 1.201 24 V CA 1.108 63.419 62.300 0.018 0.000 1.166 24 V CB -0.513 31.334 31.823 0.039 0.000 0.825 24 V HN 0.800 nan 8.190 nan 0.000 0.484 25 M N -0.850 118.726 119.600 -0.041 0.000 2.619 25 M HA 0.097 4.578 4.480 0.000 0.000 0.251 25 M C 1.634 177.854 176.300 -0.133 0.000 1.106 25 M CA 0.887 56.158 55.300 -0.048 0.000 1.086 25 M CB -0.796 31.788 32.600 -0.027 0.000 1.465 25 M HN 0.438 nan 8.290 nan 0.000 0.506 26 Q N 0.002 119.625 119.800 -0.295 0.000 2.247 26 Q HA 0.187 4.527 4.340 0.000 0.000 0.204 26 Q C -0.088 175.465 176.000 -0.746 0.000 0.872 26 Q CA -0.172 55.350 55.803 -0.467 0.000 0.951 26 Q CB 0.854 29.288 28.738 -0.506 0.000 1.099 26 Q HN 0.176 nan 8.270 nan 0.000 0.501 27 V N 4.588 124.200 119.914 -0.504 0.000 2.446 27 V HA 0.120 4.240 4.120 0.000 0.000 0.276 27 V C -1.751 174.324 176.094 -0.032 0.000 1.030 27 V CA -0.915 61.224 62.300 -0.269 0.000 1.033 27 V CB 0.058 31.867 31.823 -0.023 0.000 0.993 27 V HN 0.154 nan 8.190 nan 0.000 0.477 28 P HA 0.665 nan 4.420 nan 0.000 0.285 28 P C -1.012 176.390 177.300 0.171 0.000 1.269 28 P CA -0.966 62.179 63.100 0.074 0.000 0.844 28 P CB 1.972 33.700 31.700 0.047 0.000 1.094 29 R N 1.051 121.642 120.500 0.150 0.000 2.584 29 R HA 0.390 4.730 4.340 0.000 0.000 0.276 29 R C -1.535 174.846 176.300 0.135 0.000 1.046 29 R CA -0.846 55.356 56.100 0.170 0.000 0.906 29 R CB 0.963 31.330 30.300 0.112 0.000 1.215 29 R HN 0.170 nan 8.270 nan 0.000 0.449 30 V N 5.291 125.296 119.914 0.151 0.000 2.540 30 V HA 0.111 4.231 4.120 0.000 0.000 0.297 30 V C 0.390 176.615 176.094 0.219 0.000 1.024 30 V CA 0.529 62.926 62.300 0.161 0.000 1.105 30 V CB 0.571 32.484 31.823 0.150 0.000 0.938 30 V HN 0.685 nan 8.190 nan 0.000 0.482 31 E N 4.107 124.414 120.200 0.177 0.000 2.518 31 E HA 0.399 4.749 4.350 0.000 0.000 0.248 31 E C -0.213 176.490 176.600 0.171 0.000 1.028 31 E CA -1.053 55.446 56.400 0.165 0.000 0.922 31 E CB 0.630 30.391 29.700 0.102 0.000 1.299 31 E HN 0.457 nan 8.360 nan 0.000 0.457 32 K N 1.329 121.796 120.400 0.112 0.000 2.366 32 K HA 0.104 4.424 4.320 0.000 0.000 0.279 32 K C 0.078 176.717 176.600 0.064 0.000 1.098 32 K CA 0.299 56.629 56.287 0.072 0.000 1.087 32 K CB -0.564 31.948 32.500 0.021 0.000 0.901 32 K HN 0.284 nan 8.250 nan 0.000 0.463 33 I N 3.007 123.626 120.570 0.082 0.000 2.452 33 I HA -0.043 4.127 4.170 0.000 0.000 0.287 33 I C 1.046 177.166 176.117 0.004 0.000 1.079 33 I CA 0.082 61.412 61.300 0.051 0.000 1.387 33 I CB 0.833 38.875 38.000 0.069 0.000 1.404 33 I HN 0.572 nan 8.210 nan 0.000 0.522 34 T N 5.878 120.433 114.554 0.000 0.000 3.086 34 T HA 0.349 4.699 4.350 0.000 0.000 0.250 34 T C 0.489 175.177 174.700 -0.021 0.000 1.074 34 T CA -0.300 61.794 62.100 -0.011 0.000 0.988 34 T CB -0.267 68.599 68.868 -0.002 0.000 0.988 34 T HN 0.420 nan 8.240 nan 0.000 0.530 35 L N 0.994 122.200 121.223 -0.028 0.000 0.591 35 L HA -0.264 4.076 4.340 0.000 0.000 0.356 35 L C 0.995 177.847 176.870 -0.030 0.000 1.007 35 L CA -0.099 54.716 54.840 -0.042 0.000 1.223 35 L CB -0.479 41.537 42.059 -0.071 0.000 0.022 35 L HN 0.200 nan 8.230 nan 0.000 0.093 36 N N 0.122 118.803 118.700 -0.031 0.000 2.784 36 N HA 0.342 5.082 4.740 0.000 0.000 0.227 36 N C 0.111 175.611 175.510 -0.016 0.000 1.109 36 N CA 0.972 54.012 53.050 -0.017 0.000 1.184 36 N CB 0.182 38.663 38.487 -0.010 0.000 1.554 36 N HN 0.607 nan 8.380 nan 0.000 0.589 37 M N -0.147 119.446 119.600 -0.012 0.000 2.465 37 M HA -0.061 4.419 4.480 0.000 0.000 0.203 37 M C 0.282 176.592 176.300 0.016 0.000 0.578 37 M CA 0.696 55.998 55.300 0.003 0.000 0.539 37 M CB -1.960 30.641 32.600 0.003 0.000 1.704 37 M HN 0.360 nan 8.290 nan 0.000 0.872 38 G N -0.795 108.016 108.800 0.019 0.000 3.137 38 G HA2 0.793 4.753 3.960 0.000 0.000 0.163 38 G HA3 0.793 4.753 3.960 0.000 0.000 0.163 38 G C 0.164 175.082 174.900 0.030 0.000 1.602 38 G CA 0.030 45.143 45.100 0.022 0.000 1.067 38 G HN 1.162 nan 8.290 nan 0.000 0.568 39 V N -1.235 118.699 119.914 0.033 0.000 3.386 39 V HA 0.059 4.179 4.120 0.000 0.000 0.486 39 V C 0.979 177.098 176.094 0.043 0.000 0.682 39 V CA -0.320 62.002 62.300 0.038 0.000 2.032 39 V CB -1.361 30.485 31.823 0.038 0.000 2.477 39 V HN 1.564 nan 8.190 nan 0.000 0.503 40 G N 1.438 110.268 108.800 0.050 0.000 2.611 40 G HA2 0.582 4.542 3.960 0.000 0.000 0.273 40 G HA3 0.582 4.542 3.960 0.000 0.000 0.273 40 G C 0.151 175.079 174.900 0.047 0.000 1.305 40 G CA 0.732 45.867 45.100 0.058 0.000 1.010 40 G HN 1.321 nan 8.290 nan 0.000 0.509 41 E N -1.465 118.761 120.200 0.043 0.000 3.675 41 E HA -0.285 4.066 4.350 0.000 0.000 0.252 41 E C 1.015 177.631 176.600 0.025 0.000 1.502 41 E CA 1.989 58.406 56.400 0.028 0.000 2.293 41 E CB -1.438 28.275 29.700 0.022 0.000 2.078 41 E HN 2.211 nan 8.360 nan 0.000 0.461 42 A N -0.408 122.422 122.820 0.017 0.000 2.914 42 A HA -0.253 4.067 4.320 0.000 0.000 0.280 42 A C 1.126 178.714 177.584 0.007 0.000 1.447 42 A CA 1.339 53.384 52.037 0.013 0.000 0.759 42 A CB -2.176 16.835 19.000 0.019 0.000 1.034 42 A HN 0.565 nan 8.150 nan 0.000 0.529 43 I N -1.958 118.610 120.570 -0.002 0.000 2.233 43 I HA 0.089 4.259 4.170 0.000 0.000 0.243 43 I C 1.748 177.851 176.117 -0.022 0.000 1.093 43 I CA 2.255 63.543 61.300 -0.020 0.000 1.380 43 I CB 0.008 37.989 38.000 -0.032 0.000 1.067 43 I HN 1.060 nan 8.210 nan 0.000 0.413 44 A N -1.271 121.540 122.820 -0.015 0.000 2.709 44 A HA 0.076 4.396 4.320 0.000 0.000 0.212 44 A C 1.305 178.885 177.584 -0.008 0.000 1.280 44 A CA -0.162 51.866 52.037 -0.016 0.000 1.034 44 A CB -0.299 18.687 19.000 -0.023 0.000 1.255 44 A HN 0.300 nan 8.150 nan 0.000 0.547 45 D N 1.523 121.921 120.400 -0.003 0.000 2.092 45 D HA -0.113 4.527 4.640 0.000 0.000 0.193 45 D C -0.254 176.049 176.300 0.005 0.000 0.994 45 D CA 1.327 55.329 54.000 0.002 0.000 0.828 45 D CB -0.091 40.714 40.800 0.007 0.000 0.963 45 D HN 0.213 nan 8.370 nan 0.000 0.450 46 K N 0.526 120.930 120.400 0.006 0.000 3.898 46 K HA -0.150 4.171 4.320 0.000 0.000 0.282 46 K C 0.509 177.117 176.600 0.014 0.000 1.014 46 K CA 0.369 56.661 56.287 0.009 0.000 0.848 46 K CB -0.939 31.564 32.500 0.006 0.000 1.469 46 K HN 0.252 nan 8.250 nan 0.000 0.446 47 K N -0.140 120.272 120.400 0.019 0.000 2.485 47 K HA 0.267 4.587 4.320 0.000 0.000 0.200 47 K C 2.010 178.628 176.600 0.030 0.000 1.344 47 K CA 0.098 56.399 56.287 0.024 0.000 0.948 47 K CB 0.054 32.569 32.500 0.024 0.000 1.454 47 K HN 0.163 nan 8.250 nan 0.000 0.502 48 L N 1.756 122.997 121.223 0.029 0.000 2.127 48 L HA -0.184 4.156 4.340 0.000 0.000 0.211 48 L C 2.060 178.947 176.870 0.027 0.000 1.089 48 L CA 1.047 55.905 54.840 0.031 0.000 0.757 48 L CB -0.587 41.489 42.059 0.029 0.000 0.899 48 L HN 0.034 nan 8.230 nan 0.000 0.434 49 L N -1.031 120.206 121.223 0.023 0.000 2.056 49 L HA -0.175 4.165 4.340 0.000 0.000 0.207 49 L C 2.145 179.028 176.870 0.022 0.000 1.078 49 L CA 1.465 56.317 54.840 0.020 0.000 0.749 49 L CB -0.884 41.184 42.059 0.016 0.000 0.901 49 L HN 0.166 nan 8.230 nan 0.000 0.433 50 D N 0.255 120.670 120.400 0.026 0.000 2.182 50 D HA -0.165 4.475 4.640 0.000 0.000 0.201 50 D C 1.753 178.076 176.300 0.038 0.000 0.986 50 D CA 1.486 55.504 54.000 0.030 0.000 0.847 50 D CB -0.226 40.594 40.800 0.033 0.000 0.942 50 D HN 0.565 nan 8.370 nan 0.000 0.467 51 N N 1.018 119.744 118.700 0.042 0.000 2.148 51 N HA -0.034 4.706 4.740 0.000 0.000 0.186 51 N C 2.011 177.544 175.510 0.038 0.000 1.031 51 N CA 0.902 53.984 53.050 0.053 0.000 0.848 51 N CB -0.112 38.414 38.487 0.065 0.000 1.005 51 N HN 0.015 nan 8.380 nan 0.000 0.427 52 A N 1.193 124.029 122.820 0.026 0.000 1.948 52 A HA -0.129 4.191 4.320 0.000 0.000 0.220 52 A C 2.282 179.875 177.584 0.016 0.000 1.177 52 A CA 1.924 53.969 52.037 0.013 0.000 0.636 52 A CB -0.938 18.068 19.000 0.009 0.000 0.815 52 A HN 0.380 nan 8.150 nan 0.000 0.449 53 A N -0.257 122.576 122.820 0.021 0.000 1.840 53 A HA 0.233 4.553 4.320 0.000 0.000 0.214 53 A C 2.539 180.139 177.584 0.027 0.000 1.198 53 A CA 1.956 54.005 52.037 0.020 0.000 0.608 53 A CB -1.202 17.809 19.000 0.018 0.000 0.839 53 A HN 1.170 nan 8.150 nan 0.000 0.443 54 A N 0.030 122.873 122.820 0.037 0.000 2.032 54 A HA -0.227 4.093 4.320 0.000 0.000 0.221 54 A C 1.715 179.332 177.584 0.055 0.000 1.165 54 A CA 1.892 53.956 52.037 0.046 0.000 0.645 54 A CB -0.608 18.428 19.000 0.061 0.000 0.807 54 A HN 0.586 nan 8.150 nan 0.000 0.453 55 D N -0.117 120.327 120.400 0.072 0.000 2.149 55 D HA -0.082 4.558 4.640 0.000 0.000 0.201 55 D C 1.810 178.211 176.300 0.168 0.000 0.972 55 D CA 0.808 54.900 54.000 0.153 0.000 0.835 55 D CB -0.138 40.752 40.800 0.150 0.000 0.966 55 D HN 0.278 nan 8.370 nan 0.000 0.476 56 L N 1.254 122.533 121.223 0.093 0.000 2.083 56 L HA -0.089 4.251 4.340 0.000 0.000 0.209 56 L C 2.638 179.506 176.870 -0.003 0.000 1.083 56 L CA 1.009 55.873 54.840 0.041 0.000 0.752 56 L CB -1.645 40.423 42.059 0.015 0.000 0.899 56 L HN -0.062 nan 8.230 nan 0.000 0.433 57 A N 0.017 122.840 122.820 0.005 0.000 1.972 57 A HA -0.078 4.242 4.320 0.000 0.000 0.219 57 A C 2.590 180.162 177.584 -0.020 0.000 1.169 57 A CA 1.512 53.546 52.037 -0.005 0.000 0.635 57 A CB -0.514 18.492 19.000 0.009 0.000 0.810 57 A HN 0.379 nan 8.150 nan 0.000 0.446 58 A N 0.620 123.421 122.820 -0.031 0.000 1.903 58 A HA -0.132 4.188 4.320 0.000 0.000 0.219 58 A C 1.704 179.249 177.584 -0.066 0.000 1.191 58 A CA 1.745 53.753 52.037 -0.049 0.000 0.638 58 A CB -0.550 18.395 19.000 -0.091 0.000 0.823 58 A HN 1.028 nan 8.150 nan 0.000 0.451 59 I N -3.364 117.152 120.570 -0.090 0.000 3.569 59 I HA 0.404 4.574 4.170 0.000 0.000 0.334 59 I C -0.344 175.732 176.117 -0.069 0.000 1.570 59 I CA 0.345 61.590 61.300 -0.091 0.000 1.082 59 I CB -1.003 36.914 38.000 -0.139 0.000 1.323 59 I HN 0.525 nan 8.210 nan 0.000 0.489 60 S N -0.813 114.858 115.700 -0.050 0.000 3.084 60 S HA 0.091 4.561 4.470 0.000 0.000 0.231 60 S C -0.071 174.509 174.600 -0.032 0.000 0.560 60 S CA -0.474 57.704 58.200 -0.037 0.000 1.049 60 S CB -1.129 62.050 63.200 -0.036 0.000 0.955 60 S HN 0.929 nan 8.310 nan 0.000 0.619 61 G N 1.869 110.656 108.800 -0.022 0.000 2.432 61 G HA2 0.468 4.428 3.960 0.000 0.000 0.239 61 G HA3 0.468 4.428 3.960 0.000 0.000 0.239 61 G C -0.322 174.568 174.900 -0.017 0.000 1.291 61 G CA 0.167 45.258 45.100 -0.015 0.000 0.863 61 G HN 0.822 nan 8.290 nan 0.000 0.560 62 Q N -0.668 119.125 119.800 -0.012 0.000 2.738 62 Q HA 0.319 4.659 4.340 0.000 0.000 0.301 62 Q C -0.876 175.120 176.000 -0.006 0.000 0.901 62 Q CA -0.678 55.118 55.803 -0.012 0.000 0.756 62 Q CB 2.385 31.111 28.738 -0.019 0.000 1.463 62 Q HN 0.809 nan 8.270 nan 0.000 0.432 63 K N 0.320 120.716 120.400 -0.006 0.000 2.385 63 K HA 0.823 5.143 4.320 0.000 0.000 0.248 63 K C -2.528 174.070 176.600 -0.003 0.000 0.955 63 K CA -1.653 54.633 56.287 -0.003 0.000 0.816 63 K CB 2.386 34.884 32.500 -0.003 0.000 1.250 63 K HN 0.267 nan 8.250 nan 0.000 0.434 64 P HA 0.339 nan 4.420 nan 0.000 0.288 64 P C -1.405 175.893 177.300 -0.003 0.000 1.300 64 P CA -0.931 62.167 63.100 -0.002 0.000 0.910 64 P CB 1.171 32.872 31.700 0.002 0.000 1.256 65 L N 0.959 122.179 121.223 -0.005 0.000 2.289 65 L HA 0.483 4.823 4.340 0.000 0.000 0.285 65 L C -0.593 176.277 176.870 -0.001 0.000 1.049 65 L CA -0.309 54.528 54.840 -0.004 0.000 0.804 65 L CB 0.021 42.076 42.059 -0.007 0.000 1.195 65 L HN 0.205 nan 8.230 nan 0.000 0.428 66 I N 4.495 125.067 120.570 0.003 0.000 2.466 66 I HA 0.381 4.551 4.170 0.000 0.000 0.289 66 I C 0.072 176.194 176.117 0.007 0.000 1.026 66 I CA -0.482 60.822 61.300 0.006 0.000 1.078 66 I CB 2.061 40.068 38.000 0.010 0.000 1.249 66 I HN 0.707 nan 8.210 nan 0.000 0.429 67 T N 1.796 116.354 114.554 0.008 0.000 2.893 67 T HA 0.560 4.910 4.350 0.000 0.000 0.279 67 T C 0.183 174.891 174.700 0.014 0.000 0.991 67 T CA -0.604 61.501 62.100 0.008 0.000 0.950 67 T CB 1.918 70.788 68.868 0.003 0.000 1.223 67 T HN 0.815 nan 8.240 nan 0.000 0.585 68 K N -1.306 119.101 120.400 0.012 0.000 2.614 68 K HA 0.664 4.984 4.320 0.000 0.000 0.190 68 K C -0.337 176.268 176.600 0.009 0.000 1.255 68 K CA -0.313 55.986 56.287 0.019 0.000 1.099 68 K CB 0.322 32.837 32.500 0.024 0.000 1.023 68 K HN 1.030 nan 8.250 nan 0.000 0.576 69 A N 0.263 123.084 122.820 0.001 0.000 2.479 69 A HA 0.453 4.773 4.320 0.000 0.000 0.297 69 A C -1.063 176.516 177.584 -0.008 0.000 0.967 69 A CA -0.514 51.517 52.037 -0.010 0.000 0.606 69 A CB 0.567 19.544 19.000 -0.038 0.000 1.382 69 A HN 0.151 nan 8.150 nan 0.000 0.457 70 R N -0.425 120.070 120.500 -0.008 0.000 2.055 70 R HA 0.361 4.702 4.340 0.000 0.000 0.190 70 R C 1.123 177.416 176.300 -0.013 0.000 1.443 70 R CA 0.906 57.002 56.100 -0.006 0.000 1.188 70 R CB -0.024 30.276 30.300 0.001 0.000 1.068 70 R HN 0.609 nan 8.270 nan 0.000 0.475 71 K N -0.173 120.218 120.400 -0.015 0.000 2.353 71 K HA 0.247 4.567 4.320 0.000 0.000 0.195 71 K C -0.140 176.440 176.600 -0.034 0.000 1.031 71 K CA 0.530 56.806 56.287 -0.020 0.000 1.079 71 K CB 1.131 33.624 32.500 -0.012 0.000 0.857 71 K HN 0.177 nan 8.250 nan 0.000 0.535 72 S N -0.132 115.539 115.700 -0.048 0.000 3.127 72 S HA -0.126 4.344 4.470 0.000 0.000 0.281 72 S C -0.200 174.343 174.600 -0.094 0.000 1.293 72 S CA 0.974 59.121 58.200 -0.088 0.000 1.156 72 S CB -1.805 61.337 63.200 -0.096 0.000 1.389 72 S HN 0.331 nan 8.310 nan 0.000 0.672 73 V N -3.509 116.374 119.914 -0.052 0.000 3.120 73 V HA 1.035 5.155 4.120 0.000 0.000 0.303 73 V C -0.633 175.456 176.094 -0.009 0.000 1.238 73 V CA -0.352 61.926 62.300 -0.037 0.000 1.008 73 V CB 1.689 33.493 31.823 -0.031 0.000 1.064 73 V HN 1.567 nan 8.190 nan 0.000 0.434 74 A N 1.371 124.197 122.820 0.009 0.000 2.606 74 A HA 0.711 5.031 4.320 0.000 0.000 0.303 74 A C 0.388 178.004 177.584 0.053 0.000 0.981 74 A CA -0.040 52.022 52.037 0.042 0.000 0.742 74 A CB 0.438 19.476 19.000 0.062 0.000 1.229 74 A HN 2.282 nan 8.150 nan 0.000 0.401 75 G N -0.193 108.655 108.800 0.079 0.000 2.712 75 G HA2 0.383 4.343 3.960 0.000 0.000 0.212 75 G HA3 0.383 4.343 3.960 0.000 0.000 0.212 75 G C 0.093 175.080 174.900 0.145 0.000 1.142 75 G CA 0.783 45.935 45.100 0.086 0.000 0.789 75 G HN 1.021 nan 8.290 nan 0.000 0.535 76 F N 1.987 121.945 119.950 0.013 0.000 2.500 76 F HA 0.446 4.973 4.527 -0.000 0.000 0.349 76 F C -0.042 175.771 175.800 0.023 0.000 1.127 76 F CA -1.129 56.881 58.000 0.016 0.000 0.998 76 F CB 0.753 39.760 39.000 0.012 0.000 1.237 76 F HN -0.133 nan 8.300 nan 0.000 0.439 77 K N 4.475 124.743 120.400 -0.220 0.000 1.016 77 K HA -0.181 4.139 4.320 0.000 0.000 0.786 77 K C -0.064 176.546 176.600 0.017 0.000 1.947 77 K CA 0.685 56.915 56.287 -0.095 0.000 1.330 77 K CB -0.716 31.758 32.500 -0.044 0.000 2.468 77 K HN 0.829 nan 8.250 nan 0.000 0.366 78 I N -0.045 120.559 120.570 0.057 0.000 7.174 78 I HA -0.299 3.872 4.170 0.000 0.000 0.126 78 I C 1.522 177.622 176.117 -0.028 0.000 1.730 78 I CA 0.864 62.178 61.300 0.023 0.000 2.263 78 I CB -1.248 36.761 38.000 0.014 0.000 3.407 78 I HN 0.576 nan 8.210 nan 0.000 0.233 79 R N 2.262 122.756 120.500 -0.009 0.000 2.057 79 R HA 0.077 4.417 4.340 0.000 0.000 0.224 79 R C 0.671 176.902 176.300 -0.116 0.000 1.136 79 R CA 1.130 57.228 56.100 -0.003 0.000 0.968 79 R CB 0.118 30.496 30.300 0.130 0.000 0.863 79 R HN 0.616 nan 8.270 nan 0.000 0.433 80 Q N -0.248 119.331 119.800 -0.368 0.000 3.853 80 Q HA 0.293 4.633 4.340 0.000 0.000 0.220 80 Q C 0.050 175.551 176.000 -0.832 0.000 0.826 80 Q CA 0.407 55.965 55.803 -0.408 0.000 0.821 80 Q CB 1.368 29.981 28.738 -0.208 0.000 1.546 80 Q HN 0.461 nan 8.270 nan 0.000 0.410 81 G N 1.086 109.523 108.800 -0.604 0.000 2.552 81 G HA2 -0.267 3.693 3.960 0.000 0.000 0.265 81 G HA3 -0.267 3.693 3.960 0.000 0.000 0.265 81 G C -1.030 173.485 174.900 -0.642 0.000 1.234 81 G CA 0.040 44.829 45.100 -0.519 0.000 0.944 81 G HN 0.431 nan 8.290 nan 0.000 0.568 82 Y N -3.565 116.732 120.300 -0.005 0.000 2.634 82 Y HA 0.114 4.664 4.550 -0.000 0.000 0.216 82 Y C -2.218 173.680 175.900 -0.003 0.000 1.891 82 Y CA -0.370 57.726 58.100 -0.006 0.000 1.416 82 Y CB -1.515 36.938 38.460 -0.011 0.000 1.947 82 Y HN 0.709 nan 8.280 nan 0.000 0.304 83 P HA 0.373 nan 4.420 nan 0.000 0.266 83 P C -0.423 176.922 177.300 0.074 0.000 1.180 83 P CA 0.771 63.922 63.100 0.086 0.000 0.765 83 P CB 0.509 32.248 31.700 0.066 0.000 0.806 84 I N 0.627 121.227 120.570 0.051 0.000 2.622 84 I HA 0.376 4.546 4.170 0.000 0.000 0.294 84 I C 0.068 176.204 176.117 0.032 0.000 1.772 84 I CA 0.928 62.255 61.300 0.045 0.000 1.042 84 I CB 0.517 38.549 38.000 0.053 0.000 1.590 84 I HN 0.714 nan 8.210 nan 0.000 0.499 85 G N 4.720 113.538 108.800 0.029 0.000 2.668 85 G HA2 -0.125 3.835 3.960 0.000 0.000 0.266 85 G HA3 -0.125 3.835 3.960 0.000 0.000 0.266 85 G C -0.151 174.759 174.900 0.016 0.000 1.328 85 G CA 0.075 45.188 45.100 0.021 0.000 0.911 85 G HN 1.439 nan 8.290 nan 0.000 0.567 86 C N -1.005 118.300 119.300 0.008 0.000 3.340 86 C HA 0.859 5.319 4.460 0.000 0.000 0.333 86 C C 0.583 175.571 174.990 -0.003 0.000 1.464 86 C CA -0.771 58.249 59.018 0.003 0.000 1.337 86 C CB 2.025 29.766 27.740 0.002 0.000 1.740 86 C HN 0.948 nan 8.230 nan 0.000 0.450 87 K N -0.031 120.365 120.400 -0.007 0.000 3.862 87 K HA 0.809 5.129 4.320 0.000 0.000 0.243 87 K C -0.858 175.729 176.600 -0.021 0.000 1.020 87 K CA -0.119 56.160 56.287 -0.013 0.000 1.799 87 K CB -0.433 32.061 32.500 -0.010 0.000 2.987 87 K HN 0.864 nan 8.250 nan 0.000 0.818 88 V N 1.174 121.075 119.914 -0.022 0.000 3.065 88 V HA -0.132 3.988 4.120 0.000 0.000 0.444 88 V C -0.362 175.710 176.094 -0.037 0.000 0.682 88 V CA -0.021 62.262 62.300 -0.029 0.000 1.979 88 V CB -1.488 30.315 31.823 -0.034 0.000 2.461 88 V HN 0.905 nan 8.190 nan 0.000 0.490 89 T N 4.019 118.553 114.554 -0.033 0.000 2.902 89 T HA 0.880 5.230 4.350 0.000 0.000 0.280 89 T C -0.288 174.383 174.700 -0.049 0.000 0.992 89 T CA -0.858 61.222 62.100 -0.033 0.000 1.015 89 T CB 1.923 70.776 68.868 -0.025 0.000 1.044 89 T HN 0.621 nan 8.240 nan 0.000 0.520 90 L N 2.498 123.688 121.223 -0.055 0.000 2.309 90 L HA 0.728 5.068 4.340 0.000 0.000 0.282 90 L C 0.372 177.160 176.870 -0.136 0.000 1.036 90 L CA -0.993 53.790 54.840 -0.094 0.000 0.806 90 L CB 0.989 42.981 42.059 -0.111 0.000 1.220 90 L HN 0.772 nan 8.230 nan 0.000 0.429 91 R N 2.597 122.974 120.500 -0.206 0.000 2.692 91 R HA 0.835 5.175 4.340 0.000 0.000 0.269 91 R C -0.258 175.796 176.300 -0.411 0.000 1.030 91 R CA -0.057 55.872 56.100 -0.285 0.000 0.882 91 R CB 0.985 31.181 30.300 -0.173 0.000 1.250 91 R HN 0.731 nan 8.270 nan 0.000 0.465 92 G N 1.382 109.848 108.800 -0.556 0.000 2.615 92 G HA2 -0.310 3.650 3.960 0.000 0.000 0.218 92 G HA3 -0.310 3.650 3.960 0.000 0.000 0.218 92 G C 0.548 174.826 174.900 -1.037 0.000 1.339 92 G CA 0.335 45.083 45.100 -0.587 0.000 0.884 92 G HN 0.841 nan 8.290 nan 0.000 0.559 93 E N -0.095 119.793 120.200 -0.519 0.000 2.065 93 E HA -0.260 4.090 4.350 0.000 0.000 0.201 93 E C 2.541 178.995 176.600 -0.242 0.000 1.016 93 E CA 1.800 58.106 56.400 -0.157 0.000 0.818 93 E CB -0.125 29.551 29.700 -0.041 0.000 0.749 93 E HN 0.419 nan 8.360 nan 0.000 0.453 94 R N 0.208 120.516 120.500 -0.320 0.000 2.189 94 R HA -0.098 4.242 4.340 0.000 0.000 0.223 94 R C 2.259 178.389 176.300 -0.284 0.000 1.092 94 R CA 1.095 57.026 56.100 -0.281 0.000 0.989 94 R CB -0.827 29.330 30.300 -0.237 0.000 0.876 94 R HN 0.464 nan 8.270 nan 0.000 0.457 95 M N -0.758 118.534 119.600 -0.514 0.000 2.229 95 M HA -0.098 4.382 4.480 0.000 0.000 0.264 95 M C 0.750 176.410 176.300 -1.067 0.000 1.063 95 M CA 1.551 56.430 55.300 -0.700 0.000 1.114 95 M CB 0.078 32.155 32.600 -0.872 0.000 1.387 95 M HN 0.073 nan 8.290 nan 0.000 0.420 96 W N 0.092 121.081 121.300 -0.518 0.000 2.808 96 W HA 0.193 4.853 4.660 0.000 0.000 0.266 96 W C 2.039 178.465 176.519 -0.155 0.000 1.247 96 W CA 0.292 57.415 57.345 -0.370 0.000 1.440 96 W CB -0.773 28.651 29.460 -0.060 0.000 1.040 96 W HN 0.386 nan 8.180 nan 0.000 0.606 97 E N 0.342 120.564 120.200 0.036 0.000 2.153 97 E HA -0.189 4.161 4.350 0.000 0.000 0.194 97 E C 1.822 178.418 176.600 -0.007 0.000 0.988 97 E CA 1.313 57.704 56.400 -0.015 0.000 0.811 97 E CB -0.446 29.171 29.700 -0.139 0.000 0.746 97 E HN 0.132 nan 8.360 nan 0.000 0.466 98 F N -0.507 119.368 119.950 -0.125 0.000 2.259 98 F HA -0.021 4.507 4.527 0.000 0.000 0.298 98 F C 1.240 177.171 175.800 0.218 0.000 1.088 98 F CA 0.626 58.602 58.000 -0.040 0.000 1.358 98 F CB 0.079 39.008 39.000 -0.117 0.000 1.040 98 F HN 0.019 nan 8.300 nan 0.000 0.505 99 F N 0.757 120.909 119.950 0.336 0.000 2.716 99 F HA 0.039 4.566 4.527 0.000 0.000 0.301 99 F C 0.885 176.844 175.800 0.266 0.000 1.210 99 F CA -0.226 57.978 58.000 0.341 0.000 1.422 99 F CB -0.145 39.079 39.000 0.373 0.000 1.073 99 F HN 0.084 nan 8.300 nan 0.000 0.525 100 E N 0.081 120.488 120.200 0.345 0.000 3.068 100 E HA 0.023 4.373 4.350 0.000 0.000 0.156 100 E C 0.854 177.548 176.600 0.157 0.000 0.914 100 E CA -0.184 56.352 56.400 0.226 0.000 1.393 100 E CB -0.854 28.928 29.700 0.136 0.000 1.016 100 E HN 0.330 nan 8.360 nan 0.000 0.434 101 R N 1.038 121.636 120.500 0.165 0.000 2.062 101 R HA 0.085 4.425 4.340 0.000 0.000 0.229 101 R C 1.704 178.050 176.300 0.078 0.000 1.128 101 R CA 2.035 58.185 56.100 0.083 0.000 0.960 101 R CB 0.116 30.459 30.300 0.072 0.000 0.855 101 R HN 0.248 nan 8.270 nan 0.000 0.432 102 L N -2.943 118.346 121.223 0.110 0.000 3.333 102 L HA 0.434 4.774 4.340 0.000 0.000 0.299 102 L C 0.518 177.447 176.870 0.098 0.000 1.256 102 L CA -0.110 54.785 54.840 0.092 0.000 1.037 102 L CB 0.761 42.879 42.059 0.099 0.000 1.423 102 L HN -0.035 nan 8.230 nan 0.000 0.605 103 I N 0.379 121.019 120.570 0.115 0.000 3.793 103 I HA 0.033 4.203 4.170 0.000 0.000 0.315 103 I C 1.496 177.660 176.117 0.079 0.000 1.275 103 I CA 1.034 62.395 61.300 0.102 0.000 1.214 103 I CB -0.144 37.952 38.000 0.161 0.000 1.018 103 I HN 0.480 nan 8.210 nan 0.000 0.439 104 T N -1.466 113.134 114.554 0.075 0.000 3.040 104 T HA 0.237 4.588 4.350 0.000 0.000 0.250 104 T C 1.170 175.899 174.700 0.048 0.000 1.058 104 T CA -0.096 62.039 62.100 0.060 0.000 0.988 104 T CB -0.102 68.805 68.868 0.064 0.000 0.993 104 T HN 0.469 nan 8.240 nan 0.000 0.519 105 I N -2.504 118.094 120.570 0.047 0.000 3.658 105 I HA 0.819 4.989 4.170 0.000 0.000 0.328 105 I C 1.016 177.154 176.117 0.036 0.000 1.567 105 I CA -0.840 60.483 61.300 0.039 0.000 1.078 105 I CB 0.355 38.377 38.000 0.036 0.000 1.267 105 I HN 0.107 nan 8.210 nan 0.000 0.495 106 A N 0.488 123.328 122.820 0.034 0.000 2.530 106 A HA 0.509 4.829 4.320 0.000 0.000 0.214 106 A C 1.263 178.862 177.584 0.026 0.000 1.352 106 A CA 0.543 52.602 52.037 0.036 0.000 1.035 106 A CB 0.657 19.690 19.000 0.055 0.000 1.296 106 A HN 0.223 nan 8.150 nan 0.000 0.563 107 V N -1.463 118.446 119.914 -0.009 0.000 3.332 107 V HA 0.119 4.239 4.120 0.000 0.000 0.263 107 V C -1.819 174.231 176.094 -0.072 0.000 1.562 107 V CA 0.491 62.761 62.300 -0.051 0.000 1.040 107 V CB 0.392 32.127 31.823 -0.148 0.000 0.857 107 V HN 0.165 nan 8.190 nan 0.000 0.428 108 P HA 0.089 nan 4.420 nan 0.000 0.235 108 P C 1.382 178.685 177.300 0.005 0.000 1.177 108 P CA 0.975 64.063 63.100 -0.020 0.000 0.785 108 P CB 0.088 31.807 31.700 0.032 0.000 0.885 109 R N -0.808 119.698 120.500 0.011 0.000 2.365 109 R HA 0.323 4.663 4.340 0.000 0.000 0.223 109 R C 0.246 176.554 176.300 0.014 0.000 0.899 109 R CA -0.036 56.081 56.100 0.029 0.000 1.059 109 R CB 0.131 30.453 30.300 0.035 0.000 1.086 109 R HN 0.064 nan 8.270 nan 0.000 0.522 110 I N 1.477 122.040 120.570 -0.011 0.000 6.027 110 I HA -0.284 3.886 4.170 0.000 0.000 0.126 110 I C 1.001 177.108 176.117 -0.016 0.000 1.820 110 I CA 0.067 61.355 61.300 -0.021 0.000 2.038 110 I CB -0.747 37.235 38.000 -0.030 0.000 3.426 110 I HN 0.102 nan 8.210 nan 0.000 0.169 111 R N 1.097 121.588 120.500 -0.016 0.000 2.100 111 R HA 0.051 4.391 4.340 0.000 0.000 0.220 111 R C 1.085 177.338 176.300 -0.077 0.000 1.091 111 R CA 1.481 57.563 56.100 -0.030 0.000 0.986 111 R CB 0.017 30.311 30.300 -0.011 0.000 0.888 111 R HN 0.562 nan 8.270 nan 0.000 0.444 112 D N -2.523 117.809 120.400 -0.113 0.000 2.475 112 D HA 0.140 4.780 4.640 0.000 0.000 0.306 112 D C -0.825 175.094 176.300 -0.636 0.000 1.304 112 D CA 0.102 53.909 54.000 -0.321 0.000 0.862 112 D CB 0.842 41.478 40.800 -0.274 0.000 1.306 112 D HN -0.076 nan 8.370 nan 0.000 0.494 113 F N 0.543 120.446 119.950 -0.077 0.000 2.581 113 F HA 0.361 4.888 4.527 0.000 0.000 0.311 113 F C 0.981 176.731 175.800 -0.083 0.000 1.113 113 F CA -0.820 57.129 58.000 -0.086 0.000 0.935 113 F CB 1.750 40.669 39.000 -0.136 0.000 1.232 113 F HN -0.454 nan 8.300 nan 0.000 0.445 114 R N 1.509 122.088 120.500 0.131 0.000 2.317 114 R HA 0.421 4.761 4.340 0.000 0.000 0.208 114 R C 0.049 176.418 176.300 0.115 0.000 0.914 114 R CA 0.107 56.251 56.100 0.075 0.000 1.060 114 R CB 0.168 30.504 30.300 0.059 0.000 1.015 114 R HN 0.827 nan 8.270 nan 0.000 0.498 115 G N 0.820 109.728 108.800 0.181 0.000 2.350 115 G HA2 -0.006 3.954 3.960 0.000 0.000 0.274 115 G HA3 -0.006 3.954 3.960 0.000 0.000 0.274 115 G C -0.851 174.192 174.900 0.239 0.000 1.621 115 G CA -1.040 44.228 45.100 0.280 0.000 0.935 115 G HN 0.024 nan 8.290 nan 0.000 0.694 116 L N 1.417 122.642 121.223 0.003 0.000 2.483 116 L HA 0.467 4.807 4.340 0.000 0.000 0.276 116 L C 0.886 177.710 176.870 -0.076 0.000 1.213 116 L CA 0.322 54.946 54.840 -0.360 0.000 0.843 116 L CB 0.810 42.593 42.059 -0.460 0.000 1.107 116 L HN 0.609 nan 8.230 nan 0.000 0.487 117 S N 0.669 116.274 115.700 -0.158 0.000 2.661 117 S HA 0.873 5.343 4.470 0.000 0.000 0.285 117 S C -0.931 173.676 174.600 0.011 0.000 1.138 117 S CA -0.686 57.560 58.200 0.077 0.000 0.855 117 S CB 2.118 65.487 63.200 0.280 0.000 1.136 117 S HN 0.708 nan 8.310 nan 0.000 0.484 118 A N 1.107 123.993 122.820 0.111 0.000 2.398 118 A HA 0.801 5.121 4.320 0.000 0.000 0.301 118 A C -0.172 177.389 177.584 -0.038 0.000 1.041 118 A CA -0.777 51.338 52.037 0.130 0.000 0.711 118 A CB 0.847 20.062 19.000 0.359 0.000 1.240 118 A HN 0.943 nan 8.150 nan 0.000 0.420 119 K N -0.295 119.834 120.400 -0.451 0.000 2.564 119 K HA 0.123 4.443 4.320 0.000 0.000 0.177 119 K C -0.358 175.698 176.600 -0.907 0.000 1.518 119 K CA 0.522 56.507 56.287 -0.503 0.000 1.076 119 K CB -0.162 32.251 32.500 -0.145 0.000 1.335 119 K HN 0.941 nan 8.250 nan 0.000 0.571 120 S N 0.638 115.516 115.700 -1.370 0.000 2.756 120 S HA 0.744 5.214 4.470 0.000 0.000 0.303 120 S C -0.906 172.943 174.600 -1.251 0.000 1.135 120 S CA -0.596 57.054 58.200 -0.917 0.000 1.066 120 S CB 0.085 63.043 63.200 -0.403 0.000 1.008 120 S HN 0.227 nan 8.310 nan 0.000 0.482 121 F N 1.293 121.011 119.950 -0.387 0.000 2.608 121 F HA 0.632 5.159 4.527 0.000 0.000 0.309 121 F C -0.436 175.233 175.800 -0.218 0.000 1.103 121 F CA -0.789 56.982 58.000 -0.381 0.000 0.954 121 F CB 2.285 41.141 39.000 -0.241 0.000 1.267 121 F HN 0.471 nan 8.300 nan 0.000 0.444 122 D N 0.126 120.542 120.400 0.026 0.000 2.615 122 D HA 0.255 4.895 4.640 0.000 0.000 0.267 122 D C 0.551 176.857 176.300 0.009 0.000 1.236 122 D CA -0.506 53.498 54.000 0.006 0.000 0.839 122 D CB 1.960 42.751 40.800 -0.016 0.000 1.380 122 D HN 0.654 nan 8.370 nan 0.000 0.433 123 G N -0.355 108.447 108.800 0.004 0.000 2.744 123 G HA2 -0.129 3.831 3.960 0.000 0.000 0.211 123 G HA3 -0.129 3.831 3.960 0.000 0.000 0.211 123 G C 1.091 175.992 174.900 0.003 0.000 1.143 123 G CA 0.517 45.617 45.100 -0.001 0.000 0.788 123 G HN 0.129 nan 8.290 nan 0.000 0.534 124 R N -0.479 120.028 120.500 0.012 0.000 2.662 124 R HA 0.372 4.712 4.340 0.000 0.000 0.396 124 R C 1.162 177.484 176.300 0.035 0.000 1.096 124 R CA 0.356 56.467 56.100 0.019 0.000 1.081 124 R CB -0.062 30.249 30.300 0.019 0.000 1.382 124 R HN 0.221 nan 8.270 nan 0.000 0.580 125 G N 0.140 108.963 108.800 0.038 0.000 2.137 125 G HA2 -0.329 3.631 3.960 0.000 0.000 0.237 125 G HA3 -0.329 3.631 3.960 0.000 0.000 0.237 125 G C -0.449 174.525 174.900 0.124 0.000 1.002 125 G CA 0.224 45.369 45.100 0.075 0.000 0.702 125 G HN 0.511 nan 8.290 nan 0.000 0.515 126 N N -1.117 117.618 118.700 0.058 0.000 2.413 126 N HA 0.677 5.417 4.740 0.000 0.000 0.266 126 N C -0.629 174.870 175.510 -0.018 0.000 1.238 126 N CA -0.342 52.765 53.050 0.095 0.000 0.972 126 N CB 0.643 39.148 38.487 0.029 0.000 1.210 126 N HN 0.232 nan 8.380 nan 0.000 0.547 127 Y N -0.480 119.786 120.300 -0.056 0.000 2.406 127 Y HA 0.383 4.933 4.550 0.000 0.000 0.340 127 Y C -0.591 175.236 175.900 -0.121 0.000 0.975 127 Y CA -0.771 57.258 58.100 -0.118 0.000 1.056 127 Y CB 1.907 40.270 38.460 -0.161 0.000 1.210 127 Y HN 0.390 nan 8.280 nan 0.000 0.448 128 S N 5.655 121.328 115.700 -0.044 0.000 2.532 128 S HA 0.827 5.297 4.470 0.000 0.000 0.301 128 S C -0.817 173.756 174.600 -0.045 0.000 1.083 128 S CA -0.847 57.325 58.200 -0.046 0.000 1.025 128 S CB 1.526 64.692 63.200 -0.058 0.000 1.056 128 S HN 0.576 nan 8.310 nan 0.000 0.494 129 M N 0.106 119.684 119.600 -0.036 0.000 2.562 129 M HA 0.799 5.279 4.480 0.000 0.000 0.281 129 M C -0.801 175.488 176.300 -0.017 0.000 1.195 129 M CA -0.533 54.753 55.300 -0.023 0.000 0.888 129 M CB 0.972 33.551 32.600 -0.034 0.000 1.731 129 M HN 0.940 nan 8.290 nan 0.000 0.493 130 G N 1.134 109.935 108.800 0.002 0.000 2.141 130 G HA2 0.406 4.366 3.960 0.000 0.000 0.177 130 G HA3 0.406 4.366 3.960 0.000 0.000 0.177 130 G C -0.568 174.342 174.900 0.016 0.000 1.510 130 G CA -0.115 44.993 45.100 0.013 0.000 1.082 130 G HN 1.592 nan 8.290 nan 0.000 0.622 131 V N -1.000 118.930 119.914 0.027 0.000 3.477 131 V HA 0.675 4.795 4.120 0.000 0.000 0.297 131 V C 0.668 176.763 176.094 0.002 0.000 1.433 131 V CA 0.527 62.833 62.300 0.009 0.000 1.052 131 V CB -0.062 31.767 31.823 0.010 0.000 0.895 131 V HN 1.264 nan 8.190 nan 0.000 0.438 132 R N 0.617 121.129 120.500 0.019 0.000 1.372 132 R HA -0.129 4.211 4.340 0.000 0.000 0.416 132 R C 0.328 176.632 176.300 0.006 0.000 1.264 132 R CA 0.731 56.839 56.100 0.013 0.000 0.821 132 R CB -0.845 29.454 30.300 -0.002 0.000 2.770 132 R HN 0.726 nan 8.270 nan 0.000 0.503 133 E N 0.699 120.909 120.200 0.017 0.000 3.401 133 E HA -0.258 4.092 4.350 0.000 0.000 0.279 133 E C -1.412 175.133 176.600 -0.091 0.000 1.224 133 E CA 2.370 58.747 56.400 -0.039 0.000 1.794 133 E CB -0.954 28.706 29.700 -0.067 0.000 1.733 133 E HN 0.875 nan 8.360 nan 0.000 0.444 134 Q N -0.201 119.514 119.800 -0.143 0.000 2.633 134 Q HA 0.648 4.988 4.340 0.000 0.000 0.289 134 Q C -0.227 175.739 176.000 -0.056 0.000 0.940 134 Q CA -0.268 55.400 55.803 -0.225 0.000 0.785 134 Q CB 0.994 29.191 28.738 -0.900 0.000 1.467 134 Q HN 0.364 nan 8.270 nan 0.000 0.401 135 I N 1.198 121.805 120.570 0.061 0.000 3.736 135 I HA 0.291 4.461 4.170 0.000 0.000 0.338 135 I C -0.619 175.529 176.117 0.052 0.000 1.558 135 I CA -0.634 60.701 61.300 0.058 0.000 1.147 135 I CB 0.219 38.269 38.000 0.083 0.000 1.275 135 I HN 0.507 nan 8.210 nan 0.000 0.454 136 I N 1.197 121.757 120.570 -0.018 0.000 7.754 136 I HA -0.215 3.955 4.170 0.000 0.000 0.126 136 I C -0.393 175.718 176.117 -0.011 0.000 1.845 136 I CA 0.720 61.982 61.300 -0.062 0.000 2.038 136 I CB -1.974 36.009 38.000 -0.029 0.000 3.707 136 I HN 0.200 nan 8.210 nan 0.000 0.169 137 F N 6.785 126.515 119.950 -0.367 0.000 2.384 137 F HA 0.284 4.811 4.527 0.000 0.000 0.338 137 F C -1.117 174.219 175.800 -0.773 0.000 1.103 137 F CA -1.815 55.939 58.000 -0.409 0.000 1.157 137 F CB 0.989 39.828 39.000 -0.269 0.000 1.167 137 F HN 0.227 nan 8.300 nan 0.000 0.529 138 P HA -0.071 nan 4.420 nan 0.000 0.236 138 P C -0.290 176.945 177.300 -0.107 0.000 1.177 138 P CA 0.653 63.613 63.100 -0.234 0.000 0.773 138 P CB 0.202 31.853 31.700 -0.081 0.000 0.878 139 E N 1.886 122.069 120.200 -0.029 0.000 2.105 139 E HA 0.104 4.454 4.350 0.000 0.000 0.285 139 E C 0.416 177.203 176.600 0.312 0.000 1.055 139 E CA -0.882 55.581 56.400 0.104 0.000 0.843 139 E CB 0.268 29.997 29.700 0.048 0.000 1.067 139 E HN -0.001 nan 8.360 nan 0.000 0.398 140 I N 1.871 122.617 120.570 0.294 0.000 2.948 140 I HA -0.011 4.159 4.170 0.000 0.000 0.290 140 I C -0.195 176.092 176.117 0.283 0.000 1.226 140 I CA 0.102 61.608 61.300 0.343 0.000 1.413 140 I CB 0.114 38.222 38.000 0.180 0.000 1.352 140 I HN 0.683 nan 8.210 nan 0.000 0.597 141 D N 2.792 123.274 120.400 0.136 0.000 2.907 141 D HA -0.260 4.380 4.640 0.000 0.000 0.226 141 D C 0.476 176.804 176.300 0.046 0.000 1.141 141 D CA 1.489 55.488 54.000 -0.002 0.000 0.779 141 D CB -1.936 38.882 40.800 0.031 0.000 1.095 141 D HN 0.903 nan 8.370 nan 0.000 0.430 142 Y N -0.554 119.797 120.300 0.086 0.000 2.583 142 Y HA 0.091 4.641 4.550 0.000 0.000 0.293 142 Y C 1.427 177.297 175.900 -0.050 0.000 1.157 142 Y CA 0.725 58.864 58.100 0.065 0.000 1.315 142 Y CB 0.026 38.562 38.460 0.128 0.000 1.021 142 Y HN 0.019 nan 8.280 nan 0.000 0.536 143 D N 0.470 120.578 120.400 -0.487 0.000 2.424 143 D HA 0.075 4.715 4.640 0.000 0.000 0.220 143 D C 0.431 176.613 176.300 -0.196 0.000 1.150 143 D CA -0.143 53.636 54.000 -0.368 0.000 0.831 143 D CB -0.002 40.478 40.800 -0.533 0.000 0.981 143 D HN 0.478 nan 8.370 nan 0.000 0.500 144 K N 0.326 120.651 120.400 -0.125 0.000 2.553 144 K HA 0.137 4.457 4.320 0.000 0.000 0.205 144 K C 0.515 177.100 176.600 -0.025 0.000 1.168 144 K CA -0.157 56.089 56.287 -0.069 0.000 1.043 144 K CB 2.109 34.572 32.500 -0.061 0.000 0.967 144 K HN 0.057 nan 8.250 nan 0.000 0.585 145 V N -1.211 118.695 119.914 -0.013 0.000 3.214 145 V HA 0.317 4.437 4.120 0.000 0.000 0.306 145 V C 0.208 176.303 176.094 0.001 0.000 1.078 145 V CA -0.167 62.141 62.300 0.014 0.000 1.077 145 V CB 1.183 33.032 31.823 0.043 0.000 1.121 145 V HN 0.076 nan 8.190 nan 0.000 0.468 146 D N -0.805 119.603 120.400 0.013 0.000 2.490 146 D HA 0.143 4.783 4.640 0.000 0.000 0.246 146 D C 0.602 176.913 176.300 0.017 0.000 1.196 146 D CA -0.168 53.838 54.000 0.009 0.000 0.812 146 D CB 0.880 41.685 40.800 0.009 0.000 1.191 146 D HN 0.573 nan 8.370 nan 0.000 0.531 147 R N 1.804 122.322 120.500 0.030 0.000 2.459 147 R HA 0.229 4.570 4.340 0.000 0.000 0.281 147 R C 1.388 177.708 176.300 0.034 0.000 1.050 147 R CA -0.128 55.995 56.100 0.039 0.000 1.055 147 R CB 1.573 31.908 30.300 0.059 0.000 1.045 147 R HN -0.150 nan 8.270 nan 0.000 0.495 148 V N 0.714 120.648 119.914 0.032 0.000 3.506 148 V HA 0.147 4.268 4.120 0.000 0.000 0.263 148 V C 0.893 177.007 176.094 0.034 0.000 1.203 148 V CA 0.082 62.395 62.300 0.022 0.000 1.133 148 V CB -0.846 30.988 31.823 0.018 0.000 0.802 148 V HN 0.920 nan 8.190 nan 0.000 0.459 149 R N 0.791 121.328 120.500 0.063 0.000 3.548 149 R HA -0.213 4.127 4.340 0.000 0.000 0.584 149 R C 1.053 177.409 176.300 0.093 0.000 0.241 149 R CA 1.430 57.593 56.100 0.105 0.000 1.804 149 R CB -1.988 28.422 30.300 0.185 0.000 0.899 149 R HN 1.698 nan 8.270 nan 0.000 0.609 150 G N 0.802 109.684 108.800 0.137 0.000 2.368 150 G HA2 -0.193 3.767 3.960 0.000 0.000 0.290 150 G HA3 -0.193 3.767 3.960 0.000 0.000 0.290 150 G C 0.142 175.074 174.900 0.054 0.000 1.098 150 G CA 0.419 45.574 45.100 0.091 0.000 1.073 150 G HN 0.693 nan 8.290 nan 0.000 0.511 151 L N -2.065 119.187 121.223 0.049 0.000 2.467 151 L HA 0.594 4.934 4.340 0.000 0.000 0.270 151 L C 0.022 176.887 176.870 -0.007 0.000 1.205 151 L CA -0.827 54.022 54.840 0.014 0.000 0.828 151 L CB 0.617 42.673 42.059 -0.005 0.000 1.101 151 L HN 0.059 nan 8.230 nan 0.000 0.479 152 D N 3.964 124.356 120.400 -0.014 0.000 2.346 152 D HA 0.325 4.965 4.640 0.000 0.000 0.260 152 D C -0.134 176.145 176.300 -0.035 0.000 1.252 152 D CA 0.710 54.697 54.000 -0.021 0.000 0.895 152 D CB 0.898 41.688 40.800 -0.017 0.000 1.097 152 D HN 0.431 nan 8.370 nan 0.000 0.489 153 I N 2.102 122.646 120.570 -0.042 0.000 2.410 153 I HA 0.129 4.299 4.170 0.000 0.000 0.286 153 I C 0.253 176.343 176.117 -0.045 0.000 1.009 153 I CA -0.431 60.837 61.300 -0.053 0.000 1.111 153 I CB 1.705 39.661 38.000 -0.073 0.000 1.262 153 I HN 0.007 nan 8.210 nan 0.000 0.443 154 T N 5.495 120.032 114.554 -0.028 0.000 2.925 154 T HA 0.398 4.748 4.350 0.000 0.000 0.285 154 T C 1.441 176.134 174.700 -0.012 0.000 1.021 154 T CA -0.564 61.527 62.100 -0.016 0.000 1.042 154 T CB 2.182 71.045 68.868 -0.009 0.000 1.037 154 T HN 0.576 nan 8.240 nan 0.000 0.481 155 I N -0.224 120.347 120.570 0.001 0.000 2.500 155 I HA 0.052 4.222 4.170 0.000 0.000 0.252 155 I C 1.328 177.468 176.117 0.038 0.000 1.142 155 I CA 0.836 62.129 61.300 -0.013 0.000 1.451 155 I CB -0.806 37.185 38.000 -0.015 0.000 1.093 155 I HN 0.895 nan 8.210 nan 0.000 0.430 156 T N -0.507 114.076 114.554 0.048 0.000 4.290 156 T HA -0.222 4.128 4.350 0.000 0.000 0.334 156 T C 0.283 175.023 174.700 0.068 0.000 0.761 156 T CA 0.894 63.026 62.100 0.054 0.000 1.950 156 T CB -3.258 65.642 68.868 0.055 0.000 1.898 156 T HN 0.740 nan 8.240 nan 0.000 0.906 157 T N 0.869 115.467 114.554 0.073 0.000 2.882 157 T HA 0.543 4.893 4.350 0.000 0.000 0.287 157 T C 1.682 176.420 174.700 0.064 0.000 1.014 157 T CA 0.326 62.475 62.100 0.080 0.000 1.049 157 T CB 1.051 69.975 68.868 0.093 0.000 1.001 157 T HN 0.809 nan 8.240 nan 0.000 0.525 158 T N 1.050 115.639 114.554 0.059 0.000 3.169 158 T HA 0.493 4.843 4.350 0.000 0.000 0.250 158 T C 0.899 175.615 174.700 0.026 0.000 1.111 158 T CA -0.079 62.044 62.100 0.039 0.000 1.010 158 T CB -0.279 68.611 68.868 0.036 0.000 0.984 158 T HN 0.708 nan 8.240 nan 0.000 0.537 159 A N 2.462 125.303 122.820 0.035 0.000 2.281 159 A HA 0.456 4.776 4.320 0.000 0.000 0.271 159 A C 1.455 179.044 177.584 0.008 0.000 1.196 159 A CA -0.124 51.924 52.037 0.019 0.000 0.807 159 A CB 0.424 19.446 19.000 0.037 0.000 1.138 159 A HN 0.566 nan 8.150 nan 0.000 0.506 160 K N -1.284 119.113 120.400 -0.005 0.000 2.435 160 K HA 0.237 4.557 4.320 0.000 0.000 0.199 160 K C 0.238 176.834 176.600 -0.008 0.000 1.153 160 K CA 0.787 57.070 56.287 -0.007 0.000 0.974 160 K CB 0.319 32.810 32.500 -0.014 0.000 0.997 160 K HN 0.680 nan 8.250 nan 0.000 0.547 161 S N -0.023 115.672 115.700 -0.009 0.000 2.688 161 S HA 0.269 4.739 4.470 0.000 0.000 0.275 161 S C -0.596 174.021 174.600 0.027 0.000 1.175 161 S CA -0.834 57.360 58.200 -0.009 0.000 0.818 161 S CB 1.328 64.508 63.200 -0.033 0.000 1.157 161 S HN 0.023 nan 8.310 nan 0.000 0.482 162 D N 0.490 120.924 120.400 0.057 0.000 2.349 162 D HA 0.025 4.665 4.640 0.000 0.000 0.224 162 D C 1.353 177.744 176.300 0.151 0.000 1.029 162 D CA 0.392 54.503 54.000 0.185 0.000 0.879 162 D CB 0.083 41.011 40.800 0.214 0.000 0.906 162 D HN 0.752 nan 8.370 nan 0.000 0.528 163 E N 1.460 121.678 120.200 0.030 0.000 2.072 163 E HA -0.176 4.174 4.350 0.000 0.000 0.191 163 E C 1.016 177.543 176.600 -0.122 0.000 0.985 163 E CA 0.981 57.368 56.400 -0.021 0.000 0.801 163 E CB 0.236 29.863 29.700 -0.121 0.000 0.750 163 E HN 0.295 nan 8.360 nan 0.000 0.452 164 E N -0.921 119.163 120.200 -0.194 0.000 2.460 164 E HA 0.099 4.449 4.350 0.000 0.000 0.200 164 E C 1.508 178.120 176.600 0.021 0.000 1.011 164 E CA 0.329 56.577 56.400 -0.254 0.000 0.912 164 E CB 0.763 30.292 29.700 -0.285 0.000 0.953 164 E HN 0.274 nan 8.360 nan 0.000 0.494 165 G N 2.108 110.968 108.800 0.100 0.000 3.026 165 G HA2 -0.150 3.810 3.960 0.000 0.000 0.208 165 G HA3 -0.150 3.810 3.960 0.000 0.000 0.208 165 G C 1.295 176.262 174.900 0.112 0.000 1.169 165 G CA -0.159 45.043 45.100 0.170 0.000 0.788 165 G HN 0.144 nan 8.290 nan 0.000 0.533 166 R N -1.532 119.045 120.500 0.129 0.000 2.476 166 R HA 0.515 4.855 4.340 0.000 0.000 0.276 166 R C 1.463 177.840 176.300 0.129 0.000 0.941 166 R CA 0.513 56.665 56.100 0.087 0.000 1.088 166 R CB 0.319 30.718 30.300 0.164 0.000 1.216 166 R HN 0.046 nan 8.270 nan 0.000 0.533 167 A N 1.101 124.031 122.820 0.183 0.000 2.345 167 A HA 0.325 4.645 4.320 0.000 0.000 0.225 167 A C 1.353 179.047 177.584 0.184 0.000 1.243 167 A CA -0.149 52.021 52.037 0.222 0.000 0.875 167 A CB -0.004 19.213 19.000 0.361 0.000 0.929 167 A HN 0.282 nan 8.150 nan 0.000 0.502 168 L N -1.435 119.859 121.223 0.118 0.000 2.766 168 L HA 0.286 4.626 4.340 0.000 0.000 0.242 168 L C 1.164 178.081 176.870 0.078 0.000 1.136 168 L CA 0.155 55.047 54.840 0.087 0.000 0.933 168 L CB 0.139 42.248 42.059 0.083 0.000 1.241 168 L HN 0.264 nan 8.230 nan 0.000 0.522 169 L N 0.176 121.430 121.223 0.051 0.000 2.607 169 L HA 0.239 4.579 4.340 0.000 0.000 0.228 169 L C 1.980 178.963 176.870 0.188 0.000 1.123 169 L CA 0.062 54.955 54.840 0.088 0.000 0.890 169 L CB 0.047 42.039 42.059 -0.111 0.000 1.103 169 L HN 0.176 nan 8.230 nan 0.000 0.468 170 A N -0.084 122.819 122.820 0.138 0.000 2.337 170 A HA 0.468 4.788 4.320 0.000 0.000 0.227 170 A C 1.689 179.314 177.584 0.068 0.000 1.259 170 A CA 0.644 52.778 52.037 0.160 0.000 0.870 170 A CB -0.180 18.908 19.000 0.147 0.000 0.927 170 A HN 0.259 nan 8.150 nan 0.000 0.497 171 A N -0.982 121.678 122.820 -0.266 0.000 2.465 171 A HA 0.655 4.975 4.320 0.000 0.000 0.255 171 A C -0.154 176.678 177.584 -1.253 0.000 1.274 171 A CA -0.059 51.386 52.037 -0.986 0.000 0.920 171 A CB -0.017 18.105 19.000 -1.464 0.000 1.033 171 A HN 0.288 nan 8.150 nan 0.000 0.516 172 F N -0.475 119.389 119.950 -0.144 0.000 2.603 172 F HA 0.420 4.947 4.527 0.000 0.000 0.317 172 F C -0.165 175.582 175.800 -0.088 0.000 1.066 172 F CA -1.334 56.579 58.000 -0.144 0.000 0.941 172 F CB 1.029 39.884 39.000 -0.242 0.000 1.291 172 F HN 0.043 nan 8.300 nan 0.000 0.472 173 D N 0.444 120.870 120.400 0.042 0.000 2.364 173 D HA 0.319 4.959 4.640 0.000 0.000 0.236 173 D C -0.986 175.036 176.300 -0.464 0.000 1.221 173 D CA 0.956 54.933 54.000 -0.038 0.000 0.891 173 D CB 0.542 41.329 40.800 -0.022 0.000 1.190 173 D HN 0.206 nan 8.370 nan 0.000 0.449 174 F N -1.241 118.701 119.950 -0.013 0.000 2.715 174 F HA 0.375 4.903 4.527 0.000 0.000 0.318 174 F C -2.186 173.525 175.800 -0.149 0.000 1.141 174 F CA -2.243 55.719 58.000 -0.063 0.000 0.950 174 F CB 1.420 40.395 39.000 -0.042 0.000 1.374 174 F HN 0.103 nan 8.300 nan 0.000 0.477 175 P HA 0.047 nan 4.420 nan 0.000 0.268 175 P C -1.556 175.408 177.300 -0.561 0.000 1.189 175 P CA 0.791 63.509 63.100 -0.636 0.000 0.771 175 P CB 0.064 30.945 31.700 -1.365 0.000 0.822 176 F N -2.723 117.278 119.950 0.085 0.000 2.153 176 F HA -0.123 4.404 4.527 0.000 0.000 0.517 176 F C 0.644 176.482 175.800 0.063 0.000 1.285 176 F CA -0.498 57.542 58.000 0.067 0.000 1.659 176 F CB -1.360 37.677 39.000 0.062 0.000 2.655 176 F HN 0.263 nan 8.300 nan 0.000 0.724 177 R N 2.329 122.960 120.500 0.218 0.000 2.566 177 R HA 0.353 4.693 4.340 0.000 0.000 0.273 177 R C -0.275 176.101 176.300 0.125 0.000 0.981 177 R CA 0.422 56.605 56.100 0.137 0.000 1.091 177 R CB 0.501 30.871 30.300 0.116 0.000 0.924 177 R HN 0.428 nan 8.270 nan 0.000 0.411 178 K N 0.000 120.457 120.400 0.095 0.000 2.780 178 K HA 0.000 4.320 4.320 0.000 0.000 0.191 178 K CA 0.000 56.335 56.287 0.080 0.000 0.838 178 K CB 0.000 32.544 32.500 0.073 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543