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 3kcr_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 0.000 177.570 177.584 -0.023 0.000 1.274 1 A CA 0.000 52.048 52.037 0.019 0.000 0.836 1 A CB 0.000 19.038 19.000 0.064 0.000 0.831 2 K N 1.016 121.466 120.400 0.084 0.000 1.971 2 K HA -0.110 4.210 4.320 0.000 0.000 0.221 2 K C 1.590 178.253 176.600 0.104 0.000 1.050 2 K CA 2.523 58.866 56.287 0.092 0.000 0.967 2 K CB -0.800 31.766 32.500 0.110 0.000 0.733 2 K HN 0.632 nan 8.250 nan 0.000 0.445 3 L N 0.480 121.794 121.223 0.150 0.000 2.127 3 L HA -0.209 4.131 4.340 0.000 0.000 0.211 3 L C 2.650 179.532 176.870 0.021 0.000 1.089 3 L CA 1.969 56.934 54.840 0.207 0.000 0.757 3 L CB -0.482 41.797 42.059 0.367 0.000 0.899 3 L HN 0.545 nan 8.230 nan 0.000 0.434 4 H N -0.584 118.130 119.070 -0.594 0.000 2.290 4 H HA -0.210 4.346 4.556 0.000 0.000 0.298 4 H C 1.643 176.772 175.328 -0.331 0.000 1.087 4 H CA 1.856 57.384 56.048 -0.866 0.000 1.291 4 H CB 0.154 28.830 29.762 -1.809 0.000 1.369 4 H HN 0.460 nan 8.280 nan 0.000 0.492 5 D N 0.013 120.275 120.400 -0.230 0.000 2.104 5 D HA -0.204 4.436 4.640 0.000 0.000 0.194 5 D C 2.023 178.260 176.300 -0.105 0.000 0.994 5 D CA 1.226 55.119 54.000 -0.180 0.000 0.830 5 D CB -0.753 39.996 40.800 -0.086 0.000 0.959 5 D HN 0.473 nan 8.370 nan 0.000 0.452 6 Y N 0.571 120.842 120.300 -0.048 0.000 2.151 6 Y HA -0.392 4.158 4.550 0.000 0.000 0.284 6 Y C 2.429 178.337 175.900 0.014 0.000 1.166 6 Y CA 1.731 59.832 58.100 0.003 0.000 1.163 6 Y CB -0.326 38.165 38.460 0.052 0.000 0.974 6 Y HN -0.026 nan 8.280 nan 0.000 0.511 7 Y N 1.523 121.619 120.300 -0.340 0.000 1.993 7 Y HA -0.361 4.189 4.550 0.000 0.000 0.267 7 Y C 2.167 177.870 175.900 -0.327 0.000 1.155 7 Y CA 2.497 60.407 58.100 -0.318 0.000 1.105 7 Y CB -0.815 37.538 38.460 -0.179 0.000 0.960 7 Y HN 0.049 nan 8.280 nan 0.000 0.486 8 K N -0.209 119.875 120.400 -0.526 0.000 2.442 8 K HA -0.149 4.171 4.320 0.000 0.000 0.199 8 K C 0.832 177.198 176.600 -0.389 0.000 1.044 8 K CA 1.236 57.219 56.287 -0.507 0.000 0.941 8 K CB -0.146 32.168 32.500 -0.310 0.000 0.759 8 K HN 0.445 nan 8.250 nan 0.000 0.472 9 D N -0.039 120.127 120.400 -0.390 0.000 2.349 9 D HA -0.033 4.607 4.640 0.000 0.000 0.214 9 D C 1.159 177.259 176.300 -0.333 0.000 1.063 9 D CA 0.551 54.373 54.000 -0.296 0.000 0.847 9 D CB 0.595 41.266 40.800 -0.215 0.000 0.933 9 D HN 0.366 nan 8.370 nan 0.000 0.513 10 E N -0.277 119.661 120.200 -0.436 0.000 2.555 10 E HA 0.076 4.426 4.350 0.000 0.000 0.209 10 E C -0.375 176.065 176.600 -0.267 0.000 0.847 10 E CA 0.183 56.381 56.400 -0.337 0.000 1.438 10 E CB 1.267 30.660 29.700 -0.511 0.000 1.420 10 E HN -0.121 nan 8.360 nan 0.000 0.755 11 V N 0.371 120.033 119.914 -0.420 0.000 3.130 11 V HA 0.300 4.420 4.120 0.000 0.000 0.310 11 V C 0.232 176.021 176.094 -0.508 0.000 1.158 11 V CA -0.677 61.374 62.300 -0.416 0.000 1.029 11 V CB 2.060 33.584 31.823 -0.499 0.000 1.057 11 V HN 0.015 nan 8.190 nan 0.000 0.436 12 V N 0.383 120.097 119.914 -0.333 0.000 5.508 12 V HA -0.152 3.968 4.120 0.000 0.000 0.309 12 V C 0.549 176.559 176.094 -0.140 0.000 0.366 12 V CA 1.701 63.873 62.300 -0.213 0.000 0.731 12 V CB -2.368 29.287 31.823 -0.280 0.000 0.549 12 V HN 1.210 nan 8.190 nan 0.000 1.455 13 K N 0.020 120.339 120.400 -0.135 0.000 2.598 13 K HA 0.291 4.612 4.320 0.000 0.000 0.185 13 K C 0.541 177.077 176.600 -0.106 0.000 1.458 13 K CA 0.156 56.377 56.287 -0.109 0.000 1.079 13 K CB 0.273 32.703 32.500 -0.116 0.000 1.253 13 K HN 0.538 nan 8.250 nan 0.000 0.592 14 K N -0.009 120.320 120.400 -0.118 0.000 2.614 14 K HA 0.195 4.515 4.320 0.000 0.000 0.192 14 K C 0.378 176.877 176.600 -0.167 0.000 1.398 14 K CA -0.270 55.940 56.287 -0.128 0.000 1.074 14 K CB 0.459 32.913 32.500 -0.077 0.000 1.182 14 K HN 0.049 nan 8.250 nan 0.000 0.604 15 L N 0.072 121.215 121.223 -0.133 0.000 2.966 15 L HA 0.412 4.752 4.340 0.000 0.000 0.262 15 L C 1.798 178.695 176.870 0.044 0.000 1.068 15 L CA 0.324 55.106 54.840 -0.097 0.000 1.004 15 L CB 0.468 42.572 42.059 0.074 0.000 1.629 15 L HN 0.256 nan 8.230 nan 0.000 0.542 16 M N -0.173 119.484 119.600 0.096 0.000 2.059 16 M HA -0.185 4.295 4.480 0.000 0.000 0.259 16 M C 1.969 178.291 176.300 0.037 0.000 1.072 16 M CA 2.818 58.277 55.300 0.264 0.000 1.117 16 M CB -0.315 32.378 32.600 0.156 0.000 1.320 16 M HN 0.431 nan 8.290 nan 0.000 0.408 17 T N -2.510 111.991 114.554 -0.088 0.000 2.951 17 T HA -0.098 4.252 4.350 0.000 0.000 0.268 17 T C 1.585 176.131 174.700 -0.256 0.000 1.073 17 T CA 1.394 63.410 62.100 -0.140 0.000 1.134 17 T CB -0.567 68.233 68.868 -0.112 0.000 0.884 17 T HN 0.611 nan 8.240 nan 0.000 0.479 18 E N 0.575 120.521 120.200 -0.423 0.000 2.097 18 E HA -0.105 4.245 4.350 0.000 0.000 0.196 18 E C 1.012 177.163 176.600 -0.750 0.000 1.000 18 E CA 1.348 57.322 56.400 -0.709 0.000 0.804 18 E CB -0.201 28.797 29.700 -1.169 0.000 0.740 18 E HN 0.783 nan 8.360 nan 0.000 0.454 19 F N -0.569 119.191 119.950 -0.317 0.000 2.682 19 F HA 0.266 4.793 4.527 0.000 0.000 0.308 19 F C 0.170 175.551 175.800 -0.699 0.000 1.093 19 F CA -0.558 57.121 58.000 -0.534 0.000 1.244 19 F CB 0.580 39.144 39.000 -0.727 0.000 1.052 19 F HN -0.155 nan 8.300 nan 0.000 0.573 20 N N 0.629 119.087 118.700 -0.403 0.000 2.746 20 N HA -0.219 4.521 4.740 0.000 0.000 0.250 20 N C -0.949 174.458 175.510 -0.173 0.000 1.055 20 N CA 0.378 53.297 53.050 -0.217 0.000 0.699 20 N CB -1.795 36.617 38.487 -0.125 0.000 0.919 20 N HN 0.288 nan 8.380 nan 0.000 0.548 21 Y N 0.895 121.235 120.300 0.066 0.000 2.330 21 Y HA 0.134 4.684 4.550 0.000 0.000 0.341 21 Y C 2.141 178.061 175.900 0.033 0.000 1.278 21 Y CA -0.377 57.759 58.100 0.059 0.000 1.453 21 Y CB 0.342 38.842 38.460 0.066 0.000 1.342 21 Y HN 0.040 nan 8.280 nan 0.000 0.590 22 N N -0.114 118.726 118.700 0.234 0.000 2.188 22 N HA -0.082 4.658 4.740 0.000 0.000 0.184 22 N C -0.062 175.511 175.510 0.104 0.000 1.018 22 N CA 1.348 54.472 53.050 0.123 0.000 0.858 22 N CB -0.175 38.364 38.487 0.087 0.000 0.989 22 N HN 0.593 nan 8.380 nan 0.000 0.426 23 S N -2.080 113.691 115.700 0.117 0.000 2.727 23 S HA 0.288 4.758 4.470 0.000 0.000 0.278 23 S C 0.772 175.401 174.600 0.049 0.000 1.186 23 S CA -0.309 57.931 58.200 0.067 0.000 0.836 23 S CB 1.010 64.230 63.200 0.034 0.000 1.186 23 S HN -0.077 nan 8.310 nan 0.000 0.499 24 V N -1.598 118.326 119.914 0.017 0.000 3.078 24 V HA 0.074 4.194 4.120 0.000 0.000 0.265 24 V C 1.484 177.562 176.094 -0.026 0.000 1.122 24 V CA 1.505 63.800 62.300 -0.007 0.000 1.141 24 V CB -1.390 30.427 31.823 -0.011 0.000 0.735 24 V HN 0.685 nan 8.190 nan 0.000 0.498 25 M N 0.251 119.836 119.600 -0.026 0.000 2.563 25 M HA 0.261 4.741 4.480 0.000 0.000 0.231 25 M C 1.328 177.581 176.300 -0.078 0.000 1.136 25 M CA 1.081 56.363 55.300 -0.029 0.000 1.026 25 M CB -0.133 32.463 32.600 -0.007 0.000 1.597 25 M HN 0.413 nan 8.290 nan 0.000 0.495 26 Q N -1.237 118.458 119.800 -0.175 0.000 1.985 26 Q HA 0.281 4.621 4.340 0.000 0.000 0.199 26 Q C -0.940 174.556 176.000 -0.840 0.000 0.776 26 Q CA -0.184 55.402 55.803 -0.363 0.000 0.988 26 Q CB 1.542 30.141 28.738 -0.232 0.000 1.224 26 Q HN 0.183 nan 8.270 nan 0.000 0.432 27 V N 0.946 120.580 119.914 -0.467 0.000 2.715 27 V HA 0.503 4.623 4.120 0.000 0.000 0.310 27 V C -2.301 173.744 176.094 -0.082 0.000 1.054 27 V CA -2.347 59.755 62.300 -0.331 0.000 0.928 27 V CB 1.471 33.265 31.823 -0.048 0.000 1.007 27 V HN -0.033 nan 8.190 nan 0.000 0.437 28 P HA 0.260 nan 4.420 nan 0.000 0.271 28 P C -0.286 177.106 177.300 0.155 0.000 1.233 28 P CA 0.089 63.227 63.100 0.064 0.000 0.795 28 P CB 0.618 32.348 31.700 0.050 0.000 0.936 29 R N -0.758 119.761 120.500 0.032 0.000 3.315 29 R HA 0.716 5.056 4.340 0.000 0.000 0.239 29 R C -1.268 174.940 176.300 -0.154 0.000 1.532 29 R CA -0.947 55.199 56.100 0.077 0.000 1.033 29 R CB 0.645 31.058 30.300 0.188 0.000 1.586 29 R HN 0.096 nan 8.270 nan 0.000 0.512 30 V N 1.841 121.820 119.914 0.108 0.000 2.482 30 V HA 0.436 4.556 4.120 0.000 0.000 0.295 30 V C -0.660 175.689 176.094 0.424 0.000 1.026 30 V CA -0.601 61.814 62.300 0.191 0.000 0.856 30 V CB 1.407 33.420 31.823 0.317 0.000 1.001 30 V HN 0.586 nan 8.190 nan 0.000 0.424 31 E N 2.245 122.582 120.200 0.228 0.000 2.433 31 E HA 0.393 4.743 4.350 0.000 0.000 0.264 31 E C -0.691 175.936 176.600 0.044 0.000 0.960 31 E CA -1.111 55.363 56.400 0.123 0.000 0.866 31 E CB 1.381 31.134 29.700 0.087 0.000 1.615 31 E HN 0.741 nan 8.360 nan 0.000 0.442 32 K N 0.868 121.249 120.400 -0.032 0.000 2.620 32 K HA -0.025 4.295 4.320 0.000 0.000 0.278 32 K C -0.250 176.337 176.600 -0.022 0.000 0.967 32 K CA 0.690 56.938 56.287 -0.065 0.000 1.017 32 K CB -0.075 32.385 32.500 -0.067 0.000 0.853 32 K HN 0.354 nan 8.250 nan 0.000 0.504 33 I N 2.076 122.613 120.570 -0.055 0.000 2.406 33 I HA 0.118 4.288 4.170 0.000 0.000 0.290 33 I C -0.202 175.869 176.117 -0.078 0.000 0.999 33 I CA -1.014 60.258 61.300 -0.046 0.000 1.124 33 I CB 2.059 40.011 38.000 -0.080 0.000 1.289 33 I HN 0.747 nan 8.210 nan 0.000 0.441 34 T N 4.444 118.958 114.554 -0.065 0.000 2.832 34 T HA 0.512 4.862 4.350 0.000 0.000 0.313 34 T C -0.592 174.053 174.700 -0.090 0.000 1.035 34 T CA -0.614 61.444 62.100 -0.070 0.000 0.950 34 T CB 0.762 69.601 68.868 -0.049 0.000 0.984 34 T HN 0.295 nan 8.240 nan 0.000 0.486 35 L N 3.291 124.449 121.223 -0.109 0.000 2.307 35 L HA 0.531 4.871 4.340 0.000 0.000 0.282 35 L C 1.049 177.859 176.870 -0.100 0.000 1.051 35 L CA -0.238 54.524 54.840 -0.129 0.000 0.804 35 L CB 1.147 43.106 42.059 -0.167 0.000 1.197 35 L HN 0.572 nan 8.230 nan 0.000 0.431 36 N N 4.016 122.659 118.700 -0.096 0.000 2.173 36 N HA -0.111 4.629 4.740 0.000 0.000 0.184 36 N C 1.003 176.471 175.510 -0.070 0.000 1.025 36 N CA 1.357 54.364 53.050 -0.073 0.000 0.852 36 N CB -0.121 38.327 38.487 -0.066 0.000 0.998 36 N HN 0.718 nan 8.380 nan 0.000 0.427 37 M N -0.042 119.506 119.600 -0.088 0.000 2.302 37 M HA -0.125 4.355 4.480 0.000 0.000 0.200 37 M C 0.119 176.387 176.300 -0.053 0.000 0.366 37 M CA 0.524 55.776 55.300 -0.080 0.000 0.440 37 M CB -1.669 30.885 32.600 -0.076 0.000 1.475 37 M HN 0.225 nan 8.290 nan 0.000 0.905 38 G N -0.979 107.792 108.800 -0.049 0.000 2.699 38 G HA2 0.393 4.353 3.960 0.000 0.000 0.246 38 G HA3 0.393 4.353 3.960 0.000 0.000 0.246 38 G C 0.686 175.574 174.900 -0.020 0.000 1.219 38 G CA -0.311 44.773 45.100 -0.027 0.000 0.866 38 G HN 0.574 nan 8.290 nan 0.000 0.572 39 V N -0.220 119.691 119.914 -0.005 0.000 3.442 39 V HA 0.573 4.693 4.120 0.000 0.000 0.205 39 V C 1.475 177.568 176.094 -0.002 0.000 1.320 39 V CA 0.851 63.148 62.300 -0.004 0.000 1.306 39 V CB -0.043 31.782 31.823 0.003 0.000 1.267 39 V HN 1.944 nan 8.190 nan 0.000 0.538 40 G N 1.051 109.855 108.800 0.007 0.000 2.427 40 G HA2 0.023 3.983 3.960 0.000 0.000 0.193 40 G HA3 0.023 3.983 3.960 0.000 0.000 0.193 40 G C -0.341 174.555 174.900 -0.008 0.000 1.086 40 G CA 0.079 45.182 45.100 0.005 0.000 0.818 40 G HN 0.719 nan 8.290 nan 0.000 0.490 41 E N -2.695 117.503 120.200 -0.003 0.000 7.504 41 E HA 0.400 4.750 4.350 0.000 0.000 0.283 41 E C 0.096 176.675 176.600 -0.034 0.000 0.793 41 E CA 1.316 57.694 56.400 -0.037 0.000 1.540 41 E CB -1.255 28.400 29.700 -0.076 0.000 0.908 41 E HN 1.911 nan 8.360 nan 0.000 0.262 42 A N 3.361 126.159 122.820 -0.037 0.000 3.019 42 A HA 0.331 4.651 4.320 0.000 0.000 0.202 42 A C 0.820 178.370 177.584 -0.057 0.000 0.924 42 A CA -0.006 52.015 52.037 -0.026 0.000 1.156 42 A CB -0.215 18.798 19.000 0.021 0.000 1.265 42 A HN 0.641 nan 8.150 nan 0.000 0.526 43 I N -0.853 119.573 120.570 -0.241 0.000 2.361 43 I HA -0.082 4.088 4.170 0.000 0.000 0.251 43 I C 1.557 177.530 176.117 -0.240 0.000 1.133 43 I CA 2.366 63.340 61.300 -0.544 0.000 1.413 43 I CB 0.297 37.830 38.000 -0.779 0.000 1.073 43 I HN 0.503 nan 8.210 nan 0.000 0.424 44 A N -1.659 121.083 122.820 -0.130 0.000 2.691 44 A HA 0.058 4.378 4.320 0.000 0.000 0.185 44 A C 1.334 178.892 177.584 -0.043 0.000 1.435 44 A CA -0.060 51.940 52.037 -0.063 0.000 1.075 44 A CB -0.367 18.592 19.000 -0.068 0.000 1.297 44 A HN 0.285 nan 8.150 nan 0.000 0.502 45 D N 1.203 121.573 120.400 -0.050 0.000 2.091 45 D HA -0.050 4.590 4.640 0.000 0.000 0.199 45 D C -0.031 176.255 176.300 -0.023 0.000 0.980 45 D CA 1.363 55.341 54.000 -0.036 0.000 0.831 45 D CB -0.151 40.625 40.800 -0.040 0.000 0.987 45 D HN 0.454 nan 8.370 nan 0.000 0.460 46 K N -0.043 120.346 120.400 -0.019 0.000 3.150 46 K HA -0.174 4.146 4.320 0.000 0.000 0.267 46 K C 0.559 177.153 176.600 -0.009 0.000 1.028 46 K CA 0.374 56.656 56.287 -0.009 0.000 0.753 46 K CB -0.444 32.056 32.500 0.000 0.000 1.288 46 K HN 0.099 nan 8.250 nan 0.000 0.473 47 K N -0.654 119.738 120.400 -0.012 0.000 2.585 47 K HA 0.200 4.520 4.320 0.000 0.000 0.198 47 K C 1.693 178.286 176.600 -0.012 0.000 1.403 47 K CA 0.232 56.512 56.287 -0.012 0.000 1.021 47 K CB -0.071 32.421 32.500 -0.013 0.000 1.558 47 K HN 0.088 nan 8.250 nan 0.000 0.524 48 L N 1.838 123.052 121.223 -0.015 0.000 2.187 48 L HA -0.148 4.192 4.340 0.000 0.000 0.213 48 L C 2.385 179.247 176.870 -0.013 0.000 1.100 48 L CA 0.783 55.614 54.840 -0.015 0.000 0.765 48 L CB -0.544 41.504 42.059 -0.018 0.000 0.904 48 L HN 0.053 nan 8.230 nan 0.000 0.437 49 L N 0.100 121.316 121.223 -0.011 0.000 2.093 49 L HA -0.195 4.145 4.340 0.000 0.000 0.208 49 L C 1.936 178.801 176.870 -0.008 0.000 1.085 49 L CA 1.835 56.671 54.840 -0.006 0.000 0.755 49 L CB -0.636 41.423 42.059 0.001 0.000 0.904 49 L HN 0.189 nan 8.230 nan 0.000 0.435 50 D N -0.441 119.954 120.400 -0.009 0.000 2.221 50 D HA -0.160 4.480 4.640 0.000 0.000 0.204 50 D C 1.734 178.027 176.300 -0.012 0.000 0.982 50 D CA 1.207 55.201 54.000 -0.010 0.000 0.857 50 D CB -0.297 40.497 40.800 -0.009 0.000 0.934 50 D HN 0.466 nan 8.370 nan 0.000 0.475 51 N N 0.815 119.507 118.700 -0.014 0.000 2.148 51 N HA -0.000 4.740 4.740 0.000 0.000 0.186 51 N C 1.792 177.290 175.510 -0.019 0.000 1.031 51 N CA 1.402 54.443 53.050 -0.016 0.000 0.848 51 N CB -0.540 37.938 38.487 -0.015 0.000 1.005 51 N HN 0.109 nan 8.380 nan 0.000 0.427 52 A N 0.821 123.630 122.820 -0.020 0.000 1.948 52 A HA -0.055 4.265 4.320 0.000 0.000 0.220 52 A C 2.255 179.821 177.584 -0.029 0.000 1.177 52 A CA 2.002 54.023 52.037 -0.026 0.000 0.636 52 A CB -1.073 17.912 19.000 -0.025 0.000 0.815 52 A HN 0.337 nan 8.150 nan 0.000 0.449 53 A N -0.145 122.662 122.820 -0.022 0.000 1.858 53 A HA 0.170 4.490 4.320 0.000 0.000 0.216 53 A C 2.524 180.096 177.584 -0.019 0.000 1.190 53 A CA 2.091 54.116 52.037 -0.021 0.000 0.617 53 A CB -1.143 17.848 19.000 -0.015 0.000 0.827 53 A HN 1.172 nan 8.150 nan 0.000 0.443 54 A N 0.023 122.833 122.820 -0.016 0.000 2.024 54 A HA -0.201 4.119 4.320 0.000 0.000 0.220 54 A C 1.645 179.223 177.584 -0.011 0.000 1.164 54 A CA 1.928 53.957 52.037 -0.013 0.000 0.643 54 A CB -0.576 18.416 19.000 -0.014 0.000 0.806 54 A HN 0.513 nan 8.150 nan 0.000 0.451 55 D N -0.474 119.916 120.400 -0.016 0.000 2.144 55 D HA -0.110 4.530 4.640 0.000 0.000 0.200 55 D C 1.842 178.149 176.300 0.011 0.000 0.978 55 D CA 1.236 55.229 54.000 -0.011 0.000 0.833 55 D CB -0.399 40.381 40.800 -0.033 0.000 0.961 55 D HN 0.432 nan 8.370 nan 0.000 0.470 56 L N 0.831 122.053 121.223 -0.002 0.000 2.056 56 L HA -0.039 4.301 4.340 0.000 0.000 0.207 56 L C 2.105 179.001 176.870 0.044 0.000 1.078 56 L CA 1.687 56.540 54.840 0.023 0.000 0.749 56 L CB -0.448 41.600 42.059 -0.018 0.000 0.901 56 L HN -0.038 nan 8.230 nan 0.000 0.433 57 A N -0.528 122.300 122.820 0.012 0.000 1.968 57 A HA 0.014 4.334 4.320 0.000 0.000 0.217 57 A C 2.444 180.029 177.584 0.001 0.000 1.169 57 A CA 1.359 53.398 52.037 0.004 0.000 0.638 57 A CB -1.051 17.945 19.000 -0.006 0.000 0.812 57 A HN 0.572 nan 8.150 nan 0.000 0.446 58 A N 0.288 123.110 122.820 0.004 0.000 1.873 58 A HA -0.134 4.186 4.320 0.000 0.000 0.218 58 A C 2.082 179.661 177.584 -0.007 0.000 1.193 58 A CA 1.797 53.832 52.037 -0.002 0.000 0.629 58 A CB -0.590 18.410 19.000 0.000 0.000 0.826 58 A HN 0.511 nan 8.150 nan 0.000 0.447 59 I N -0.176 120.407 120.570 0.021 0.000 2.558 59 I HA -0.054 4.116 4.170 0.000 0.000 0.229 59 I C 1.638 177.680 176.117 -0.126 0.000 1.060 59 I CA 0.699 61.993 61.300 -0.010 0.000 1.396 59 I CB -0.676 37.405 38.000 0.134 0.000 1.207 59 I HN 0.386 nan 8.210 nan 0.000 0.423 60 S N 1.121 116.744 115.700 -0.128 0.000 2.589 60 S HA 0.116 4.586 4.470 0.000 0.000 0.265 60 S C 1.029 175.602 174.600 -0.044 0.000 1.342 60 S CA -0.170 57.947 58.200 -0.138 0.000 1.005 60 S CB 0.915 64.116 63.200 0.001 0.000 0.909 60 S HN 0.495 nan 8.310 nan 0.000 0.555 61 G N -0.316 108.453 108.800 -0.052 0.000 2.848 61 G HA2 0.039 3.999 3.960 0.000 0.000 0.208 61 G HA3 0.039 3.999 3.960 0.000 0.000 0.208 61 G C 0.359 175.249 174.900 -0.017 0.000 1.152 61 G CA -0.304 44.777 45.100 -0.033 0.000 0.789 61 G HN 0.764 nan 8.290 nan 0.000 0.531 62 Q N 0.717 120.515 119.800 -0.005 0.000 2.269 62 Q HA 0.119 4.459 4.340 0.000 0.000 0.300 62 Q C -0.321 175.675 176.000 -0.008 0.000 1.070 62 Q CA 0.710 56.510 55.803 -0.004 0.000 0.957 62 Q CB 0.497 29.241 28.738 0.010 0.000 1.131 62 Q HN 0.229 nan 8.270 nan 0.000 0.377 63 K N 4.840 125.230 120.400 -0.015 0.000 2.281 63 K HA 0.309 4.629 4.320 0.000 0.000 0.272 63 K C -2.380 174.209 176.600 -0.019 0.000 1.048 63 K CA -1.967 54.310 56.287 -0.016 0.000 0.898 63 K CB 0.856 33.346 32.500 -0.016 0.000 1.128 63 K HN 0.346 nan 8.250 nan 0.000 0.460 64 P HA -0.202 nan 4.420 nan 0.000 0.263 64 P C -0.976 176.309 177.300 -0.026 0.000 1.145 64 P CA 0.176 63.261 63.100 -0.024 0.000 0.755 64 P CB 0.255 31.943 31.700 -0.021 0.000 0.746 65 L N 5.933 127.136 121.223 -0.032 0.000 2.257 65 L HA 0.330 4.670 4.340 0.000 0.000 0.290 65 L C 0.362 177.212 176.870 -0.032 0.000 1.044 65 L CA -0.715 54.105 54.840 -0.033 0.000 0.810 65 L CB -0.214 41.821 42.059 -0.041 0.000 1.193 65 L HN 0.292 nan 8.230 nan 0.000 0.425 66 I N 1.324 121.878 120.570 -0.027 0.000 3.205 66 I HA 0.138 4.308 4.170 0.000 0.000 0.287 66 I C 0.246 176.345 176.117 -0.030 0.000 1.266 66 I CA 0.078 61.364 61.300 -0.023 0.000 1.378 66 I CB 0.046 38.035 38.000 -0.019 0.000 1.347 66 I HN 0.563 nan 8.210 nan 0.000 0.603 67 T N 3.781 118.318 114.554 -0.027 0.000 2.945 67 T HA 0.529 4.879 4.350 0.000 0.000 0.286 67 T C -0.278 174.387 174.700 -0.059 0.000 1.025 67 T CA -0.753 61.321 62.100 -0.042 0.000 1.039 67 T CB 1.443 70.294 68.868 -0.029 0.000 1.068 67 T HN 0.589 nan 8.240 nan 0.000 0.497 68 K N 0.307 120.643 120.400 -0.107 0.000 2.433 68 K HA 0.775 5.095 4.320 0.000 0.000 0.252 68 K C -1.291 175.132 176.600 -0.296 0.000 1.015 68 K CA -1.031 55.160 56.287 -0.161 0.000 0.860 68 K CB 2.138 34.569 32.500 -0.114 0.000 1.359 68 K HN 0.579 nan 8.250 nan 0.000 0.452 69 A N 1.489 124.017 122.820 -0.488 0.000 2.273 69 A HA 0.376 4.696 4.320 0.000 0.000 0.315 69 A C -0.105 177.250 177.584 -0.382 0.000 1.256 69 A CA -0.627 50.967 52.037 -0.738 0.000 0.851 69 A CB 0.422 18.290 19.000 -1.887 0.000 1.172 69 A HN 0.538 nan 8.150 nan 0.000 0.508 70 R N 1.774 122.128 120.500 -0.243 0.000 2.586 70 R HA 0.239 4.579 4.340 0.000 0.000 0.306 70 R C -0.498 175.751 176.300 -0.085 0.000 1.079 70 R CA 0.289 56.311 56.100 -0.130 0.000 1.083 70 R CB -0.210 30.031 30.300 -0.099 0.000 1.306 70 R HN 0.666 nan 8.270 nan 0.000 0.567 71 K N -1.212 119.136 120.400 -0.087 0.000 2.480 71 K HA 0.328 4.648 4.320 0.000 0.000 0.258 71 K C 0.224 176.826 176.600 0.004 0.000 0.990 71 K CA -0.486 55.790 56.287 -0.019 0.000 0.857 71 K CB 2.228 34.742 32.500 0.024 0.000 1.384 71 K HN -0.253 nan 8.250 nan 0.000 0.446 72 S N 0.289 116.012 115.700 0.038 0.000 2.666 72 S HA 0.225 4.695 4.470 0.000 0.000 0.239 72 S C -0.639 174.011 174.600 0.084 0.000 1.031 72 S CA -0.269 57.971 58.200 0.065 0.000 1.015 72 S CB 0.298 63.521 63.200 0.039 0.000 0.981 72 S HN 0.383 nan 8.310 nan 0.000 0.547 73 V N -1.797 118.165 119.914 0.080 0.000 3.279 73 V HA 1.013 5.133 4.120 0.000 0.000 0.296 73 V C -0.813 175.331 176.094 0.083 0.000 1.470 73 V CA -0.653 61.696 62.300 0.081 0.000 1.065 73 V CB 1.086 32.941 31.823 0.054 0.000 1.124 73 V HN 0.185 nan 8.190 nan 0.000 0.461 74 A N -0.160 122.712 122.820 0.086 0.000 2.568 74 A HA 0.882 5.202 4.320 0.000 0.000 0.291 74 A C 0.792 178.401 177.584 0.041 0.000 1.159 74 A CA -0.089 51.988 52.037 0.066 0.000 0.679 74 A CB 0.827 19.902 19.000 0.124 0.000 1.285 74 A HN 2.231 nan 8.150 nan 0.000 0.428 75 G N -0.967 107.806 108.800 -0.046 0.000 2.679 75 G HA2 0.300 4.260 3.960 0.000 0.000 0.212 75 G HA3 0.300 4.260 3.960 0.000 0.000 0.212 75 G C 0.441 175.343 174.900 0.003 0.000 1.137 75 G CA 0.926 45.981 45.100 -0.075 0.000 0.787 75 G HN 0.339 nan 8.290 nan 0.000 0.534 76 F N 0.108 120.065 119.950 0.011 0.000 2.678 76 F HA 0.480 5.007 4.527 -0.000 0.000 0.166 76 F C 1.721 177.525 175.800 0.008 0.000 1.247 76 F CA -0.321 57.683 58.000 0.007 0.000 0.970 76 F CB -0.506 38.498 39.000 0.006 0.000 1.771 76 F HN -0.172 nan 8.300 nan 0.000 0.596 77 K N -0.356 120.201 120.400 0.261 0.000 3.908 77 K HA 0.567 4.887 4.320 0.000 0.000 0.232 77 K C -0.832 175.835 176.600 0.112 0.000 1.059 77 K CA -0.447 55.908 56.287 0.113 0.000 1.818 77 K CB 0.305 32.818 32.500 0.022 0.000 2.817 77 K HN 0.194 nan 8.250 nan 0.000 0.754 78 I N 0.426 121.055 120.570 0.098 0.000 8.817 78 I HA -0.298 3.872 4.170 0.000 0.000 0.164 78 I C -0.058 176.162 176.117 0.171 0.000 1.863 78 I CA 0.436 61.859 61.300 0.204 0.000 2.037 78 I CB -0.376 37.780 38.000 0.261 0.000 3.902 78 I HN 0.870 nan 8.210 nan 0.000 0.169 79 R N 2.969 123.623 120.500 0.256 0.000 2.359 79 R HA 0.302 4.642 4.340 0.000 0.000 0.242 79 R C -0.133 176.270 176.300 0.172 0.000 0.809 79 R CA 0.077 56.275 56.100 0.164 0.000 1.067 79 R CB 0.456 30.826 30.300 0.117 0.000 1.693 79 R HN 0.670 nan 8.270 nan 0.000 0.451 80 Q N 0.174 120.107 119.800 0.222 0.000 2.913 80 Q HA -0.118 4.222 4.340 0.000 0.000 0.133 80 Q C -0.115 175.898 176.000 0.021 0.000 1.532 80 Q CA 1.056 56.875 55.803 0.027 0.000 0.409 80 Q CB -0.960 27.780 28.738 0.004 0.000 0.617 80 Q HN 0.965 nan 8.270 nan 0.000 0.320 81 G N 2.484 111.214 108.800 -0.116 0.000 2.370 81 G HA2 -0.181 3.779 3.960 0.000 0.000 0.174 81 G HA3 -0.181 3.779 3.960 0.000 0.000 0.174 81 G C -0.818 174.048 174.900 -0.056 0.000 1.002 81 G CA -0.059 45.002 45.100 -0.065 0.000 0.730 81 G HN 1.007 nan 8.290 nan 0.000 0.497 82 Y N 0.390 120.688 120.300 -0.004 0.000 2.313 82 Y HA 0.755 5.305 4.550 0.000 0.000 0.332 82 Y C -2.371 173.524 175.900 -0.009 0.000 1.071 82 Y CA -3.892 54.204 58.100 -0.007 0.000 1.169 82 Y CB 0.542 38.998 38.460 -0.005 0.000 1.192 82 Y HN -0.050 nan 8.280 nan 0.000 0.487 83 P HA -0.048 nan 4.420 nan 0.000 0.268 83 P C 0.298 177.715 177.300 0.195 0.000 1.189 83 P CA 0.829 63.992 63.100 0.104 0.000 0.771 83 P CB 0.634 32.374 31.700 0.066 0.000 0.822 84 I N -1.046 119.594 120.570 0.117 0.000 3.578 84 I HA 0.175 4.345 4.170 0.000 0.000 0.394 84 I C 0.041 176.187 176.117 0.048 0.000 0.857 84 I CA 0.265 61.630 61.300 0.108 0.000 1.092 84 I CB -0.443 37.675 38.000 0.197 0.000 3.302 84 I HN 0.469 nan 8.210 nan 0.000 0.927 85 G N -0.210 108.603 108.800 0.022 0.000 3.013 85 G HA2 0.546 4.506 3.960 0.000 0.000 0.278 85 G HA3 0.546 4.506 3.960 0.000 0.000 0.278 85 G C -0.144 174.749 174.900 -0.011 0.000 1.353 85 G CA 0.088 45.183 45.100 -0.007 0.000 1.043 85 G HN 0.234 nan 8.290 nan 0.000 0.523 86 C N -0.591 118.692 119.300 -0.027 0.000 3.981 86 C HA 0.401 4.861 4.460 0.000 0.000 0.306 86 C C 0.900 175.866 174.990 -0.041 0.000 2.005 86 C CA -0.840 58.161 59.018 -0.028 0.000 1.655 86 C CB -1.215 26.509 27.740 -0.026 0.000 3.164 86 C HN 0.933 nan 8.230 nan 0.000 0.554 87 K N 1.073 121.442 120.400 -0.052 0.000 2.527 87 K HA -0.184 4.136 4.320 0.000 0.000 0.132 87 K C -0.174 176.383 176.600 -0.072 0.000 1.376 87 K CA 1.364 57.613 56.287 -0.064 0.000 0.777 87 K CB -0.891 31.575 32.500 -0.056 0.000 0.514 87 K HN 0.426 nan 8.250 nan 0.000 1.025 88 V N -1.786 118.084 119.914 -0.073 0.000 2.181 88 V HA -0.055 4.065 4.120 0.000 0.000 0.313 88 V C -1.442 174.600 176.094 -0.087 0.000 1.682 88 V CA -0.217 62.038 62.300 -0.075 0.000 0.763 88 V CB 1.348 33.127 31.823 -0.073 0.000 1.210 88 V HN 0.849 nan 8.190 nan 0.000 0.289 89 T N 5.516 120.020 114.554 -0.083 0.000 2.809 89 T HA 0.692 5.042 4.350 0.000 0.000 0.296 89 T C -0.548 174.088 174.700 -0.106 0.000 1.015 89 T CA -0.384 61.663 62.100 -0.089 0.000 0.954 89 T CB 0.774 69.598 68.868 -0.074 0.000 0.950 89 T HN 0.413 nan 8.240 nan 0.000 0.450 90 L N 4.615 125.759 121.223 -0.132 0.000 2.305 90 L HA 0.661 5.001 4.340 0.000 0.000 0.281 90 L C 0.172 176.923 176.870 -0.198 0.000 1.085 90 L CA -0.299 54.444 54.840 -0.161 0.000 0.813 90 L CB 0.372 42.318 42.059 -0.189 0.000 1.157 90 L HN 0.502 nan 8.230 nan 0.000 0.436 91 R N 1.893 122.246 120.500 -0.245 0.000 2.522 91 R HA 0.867 5.207 4.340 0.000 0.000 0.283 91 R C -0.005 176.018 176.300 -0.461 0.000 1.074 91 R CA -0.381 55.527 56.100 -0.320 0.000 0.925 91 R CB 1.384 31.560 30.300 -0.206 0.000 1.205 91 R HN 0.817 nan 8.270 nan 0.000 0.436 92 G N 1.481 109.749 108.800 -0.886 0.000 2.451 92 G HA2 -0.219 3.741 3.960 0.000 0.000 0.208 92 G HA3 -0.219 3.741 3.960 0.000 0.000 0.208 92 G C 0.209 174.496 174.900 -1.022 0.000 1.248 92 G CA -0.140 44.301 45.100 -1.099 0.000 0.989 92 G HN 0.412 nan 8.290 nan 0.000 0.559 93 E N 0.214 120.237 120.200 -0.294 0.000 2.033 93 E HA -0.135 4.215 4.350 0.000 0.000 0.199 93 E C 2.550 179.166 176.600 0.027 0.000 1.011 93 E CA 1.419 57.887 56.400 0.113 0.000 0.815 93 E CB -0.250 29.517 29.700 0.111 0.000 0.755 93 E HN 0.437 nan 8.360 nan 0.000 0.451 94 R N 0.506 120.949 120.500 -0.096 0.000 2.189 94 R HA -0.015 4.326 4.340 0.000 0.000 0.223 94 R C 2.382 178.601 176.300 -0.134 0.000 1.092 94 R CA 0.858 56.872 56.100 -0.143 0.000 0.989 94 R CB -0.470 29.737 30.300 -0.155 0.000 0.876 94 R HN 0.356 nan 8.270 nan 0.000 0.457 95 M N -1.374 118.094 119.600 -0.220 0.000 2.296 95 M HA -0.107 4.373 4.480 0.000 0.000 0.265 95 M C 0.986 176.930 176.300 -0.594 0.000 1.064 95 M CA 1.488 56.558 55.300 -0.384 0.000 1.109 95 M CB -0.028 32.273 32.600 -0.498 0.000 1.396 95 M HN 0.025 nan 8.290 nan 0.000 0.430 96 W N 1.030 122.219 121.300 -0.184 0.000 2.762 96 W HA 0.180 4.840 4.660 0.000 0.000 0.265 96 W C 2.173 178.720 176.519 0.047 0.000 1.263 96 W CA 0.571 57.957 57.345 0.068 0.000 1.411 96 W CB -0.500 29.055 29.460 0.157 0.000 1.065 96 W HN 0.444 nan 8.180 nan 0.000 0.609 97 E N -0.151 120.127 120.200 0.130 0.000 2.153 97 E HA -0.206 4.144 4.350 0.000 0.000 0.194 97 E C 1.948 178.503 176.600 -0.076 0.000 0.988 97 E CA 1.072 57.474 56.400 0.003 0.000 0.811 97 E CB -0.294 29.334 29.700 -0.120 0.000 0.746 97 E HN 0.011 nan 8.360 nan 0.000 0.466 98 F N -0.279 119.493 119.950 -0.295 0.000 2.293 98 F HA -0.031 4.496 4.527 0.000 0.000 0.297 98 F C 1.137 176.805 175.800 -0.221 0.000 1.089 98 F CA 0.678 58.475 58.000 -0.338 0.000 1.377 98 F CB 0.029 38.697 39.000 -0.553 0.000 1.051 98 F HN 0.022 nan 8.300 nan 0.000 0.511 99 F N 0.185 120.284 119.950 0.248 0.000 2.695 99 F HA 0.102 4.629 4.527 0.000 0.000 0.301 99 F C 1.306 177.167 175.800 0.101 0.000 1.182 99 F CA 0.196 58.279 58.000 0.138 0.000 1.412 99 F CB -0.898 38.193 39.000 0.152 0.000 1.056 99 F HN 0.116 nan 8.300 nan 0.000 0.522 100 E N -1.142 119.193 120.200 0.225 0.000 2.550 100 E HA 0.122 4.472 4.350 0.000 0.000 0.206 100 E C 1.910 178.557 176.600 0.078 0.000 0.845 100 E CA -0.128 56.357 56.400 0.142 0.000 1.461 100 E CB 0.233 30.005 29.700 0.121 0.000 1.452 100 E HN 0.218 nan 8.360 nan 0.000 0.780 101 R N 1.009 121.540 120.500 0.052 0.000 2.092 101 R HA 0.051 4.391 4.340 0.000 0.000 0.231 101 R C 1.303 177.645 176.300 0.071 0.000 1.119 101 R CA 1.146 57.259 56.100 0.021 0.000 0.970 101 R CB -0.014 30.247 30.300 -0.064 0.000 0.864 101 R HN 0.139 nan 8.270 nan 0.000 0.440 102 L N -5.994 115.294 121.223 0.109 0.000 2.947 102 L HA 0.372 4.713 4.340 0.000 0.000 0.272 102 L C -0.053 176.863 176.870 0.076 0.000 1.071 102 L CA -1.008 53.887 54.840 0.093 0.000 0.987 102 L CB 1.075 43.198 42.059 0.108 0.000 1.577 102 L HN 0.001 nan 8.230 nan 0.000 0.373 103 I N -2.857 117.711 120.570 -0.003 0.000 4.586 103 I HA -0.338 3.832 4.170 0.000 0.000 0.048 103 I C 1.823 177.838 176.117 -0.170 0.000 0.620 103 I CA 1.966 63.188 61.300 -0.130 0.000 0.920 103 I CB -1.677 36.274 38.000 -0.083 0.000 0.833 103 I HN 1.034 nan 8.210 nan 0.000 0.159 104 T N 0.871 115.400 114.554 -0.041 0.000 2.720 104 T HA -0.045 4.305 4.350 0.000 0.000 0.268 104 T C 1.266 175.954 174.700 -0.020 0.000 1.037 104 T CA 1.939 64.032 62.100 -0.011 0.000 1.144 104 T CB -0.470 68.427 68.868 0.049 0.000 0.864 104 T HN 0.771 nan 8.240 nan 0.000 0.444 105 I N -2.292 118.282 120.570 0.007 0.000 3.817 105 I HA 0.764 4.934 4.170 0.000 0.000 0.325 105 I C 1.755 177.909 176.117 0.060 0.000 1.550 105 I CA -0.533 60.781 61.300 0.023 0.000 1.100 105 I CB -0.019 38.005 38.000 0.039 0.000 1.216 105 I HN 0.134 nan 8.210 nan 0.000 0.481 106 A N 1.841 124.695 122.820 0.057 0.000 1.887 106 A HA 0.067 4.387 4.320 0.000 0.000 0.212 106 A C 2.113 179.763 177.584 0.111 0.000 1.198 106 A CA 1.616 53.781 52.037 0.214 0.000 0.628 106 A CB -0.404 18.702 19.000 0.177 0.000 0.847 106 A HN 0.450 nan 8.150 nan 0.000 0.449 107 V N -3.761 116.071 119.914 -0.136 0.000 3.650 107 V HA 0.163 4.283 4.120 0.000 0.000 0.271 107 V C -1.492 174.301 176.094 -0.501 0.000 1.281 107 V CA 0.527 62.582 62.300 -0.409 0.000 1.120 107 V CB -0.322 30.989 31.823 -0.853 0.000 0.856 107 V HN 0.266 nan 8.190 nan 0.000 0.443 108 P HA 0.112 nan 4.420 nan 0.000 0.240 108 P C 0.915 178.214 177.300 -0.000 0.000 1.190 108 P CA 0.820 63.894 63.100 -0.043 0.000 0.781 108 P CB 0.117 31.815 31.700 -0.002 0.000 0.931 109 R N -0.051 120.435 120.500 -0.023 0.000 2.700 109 R HA 0.334 4.674 4.340 0.000 0.000 0.399 109 R C 0.631 176.894 176.300 -0.063 0.000 1.115 109 R CA -0.341 55.750 56.100 -0.015 0.000 1.058 109 R CB -0.309 30.000 30.300 0.015 0.000 1.389 109 R HN 0.319 nan 8.270 nan 0.000 0.582 110 I N -1.712 118.834 120.570 -0.040 0.000 2.783 110 I HA 0.373 4.543 4.170 0.000 0.000 0.312 110 I C 1.364 177.482 176.117 0.001 0.000 0.988 110 I CA -1.078 60.177 61.300 -0.075 0.000 1.182 110 I CB 1.230 39.274 38.000 0.073 0.000 1.368 110 I HN -0.070 nan 8.210 nan 0.000 0.511 111 R N 0.284 120.776 120.500 -0.013 0.000 2.297 111 R HA 0.340 4.680 4.340 0.000 0.000 0.197 111 R C -0.635 175.710 176.300 0.075 0.000 0.943 111 R CA 0.109 56.215 56.100 0.010 0.000 1.038 111 R CB -0.195 30.097 30.300 -0.014 0.000 0.957 111 R HN 0.673 nan 8.270 nan 0.000 0.484 112 D N 0.027 120.518 120.400 0.151 0.000 2.654 112 D HA 0.226 4.866 4.640 0.000 0.000 0.231 112 D C -1.194 175.323 176.300 0.363 0.000 1.239 112 D CA -0.619 53.500 54.000 0.199 0.000 0.790 112 D CB 1.778 42.673 40.800 0.158 0.000 1.480 112 D HN 0.021 nan 8.370 nan 0.000 0.442 113 F N 1.181 121.207 119.950 0.127 0.000 2.137 113 F HA -0.242 4.285 4.527 0.000 0.000 0.491 113 F C 0.084 175.983 175.800 0.165 0.000 1.255 113 F CA -0.031 58.034 58.000 0.109 0.000 1.583 113 F CB 0.195 39.272 39.000 0.127 0.000 2.521 113 F HN 0.377 nan 8.300 nan 0.000 0.727 114 R N 3.789 124.110 120.500 -0.298 0.000 2.437 114 R HA 0.231 4.571 4.340 0.000 0.000 0.257 114 R C 1.033 176.789 176.300 -0.907 0.000 0.927 114 R CA 0.511 56.430 56.100 -0.302 0.000 1.078 114 R CB 0.785 31.035 30.300 -0.082 0.000 1.161 114 R HN 0.596 nan 8.270 nan 0.000 0.529 115 G N 1.022 108.788 108.800 -1.723 0.000 2.535 115 G HA2 0.351 4.311 3.960 0.000 0.000 0.282 115 G HA3 0.351 4.311 3.960 0.000 0.000 0.282 115 G C -0.773 172.762 174.900 -2.275 0.000 1.350 115 G CA -0.393 43.683 45.100 -1.707 0.000 1.039 115 G HN 0.039 nan 8.290 nan 0.000 0.509 116 L N -0.836 119.773 121.223 -1.023 0.000 2.334 116 L HA 0.679 5.019 4.340 0.000 0.000 0.273 116 L C -0.013 176.875 176.870 0.029 0.000 1.013 116 L CA -0.269 54.273 54.840 -0.497 0.000 0.816 116 L CB 2.238 44.175 42.059 -0.203 0.000 1.278 116 L HN 0.410 nan 8.230 nan 0.000 0.431 117 S N 2.491 118.265 115.700 0.123 0.000 2.503 117 S HA 0.885 5.355 4.470 0.000 0.000 0.301 117 S C -0.227 174.358 174.600 -0.024 0.000 1.087 117 S CA 0.037 58.360 58.200 0.205 0.000 1.042 117 S CB 1.770 65.228 63.200 0.430 0.000 1.043 117 S HN 0.855 nan 8.310 nan 0.000 0.489 118 A N 2.447 125.353 122.820 0.143 0.000 2.716 118 A HA 0.325 4.645 4.320 0.000 0.000 0.206 118 A C -0.461 177.224 177.584 0.168 0.000 1.811 118 A CA -0.726 51.403 52.037 0.154 0.000 1.537 118 A CB -0.270 18.732 19.000 0.003 0.000 0.975 118 A HN 0.690 nan 8.150 nan 0.000 0.698 119 K N -1.722 118.836 120.400 0.264 0.000 2.556 119 K HA 0.798 5.118 4.320 0.000 0.000 0.274 119 K C -0.032 176.773 176.600 0.342 0.000 0.966 119 K CA -0.389 56.034 56.287 0.226 0.000 0.865 119 K CB 1.472 34.051 32.500 0.132 0.000 1.444 119 K HN 0.620 nan 8.250 nan 0.000 0.433 120 S N -0.789 115.088 115.700 0.294 0.000 3.149 120 S HA -0.134 4.336 4.470 0.000 0.000 0.276 120 S C -0.168 174.660 174.600 0.381 0.000 1.312 120 S CA 0.232 58.611 58.200 0.299 0.000 0.994 120 S CB -1.975 61.389 63.200 0.274 0.000 1.217 120 S HN 0.547 nan 8.310 nan 0.000 0.681 121 F N 2.055 122.024 119.950 0.032 0.000 2.586 121 F HA 0.082 4.609 4.527 0.000 0.000 0.344 121 F C 1.915 177.764 175.800 0.082 0.000 1.188 121 F CA 0.581 58.580 58.000 -0.001 0.000 1.359 121 F CB 0.321 39.180 39.000 -0.236 0.000 1.129 121 F HN 0.036 nan 8.300 nan 0.000 0.609 122 D N 0.833 121.414 120.400 0.301 0.000 2.117 122 D HA 0.012 4.652 4.640 0.000 0.000 0.197 122 D C 1.845 178.242 176.300 0.161 0.000 0.987 122 D CA 1.998 56.111 54.000 0.188 0.000 0.829 122 D CB -0.148 40.741 40.800 0.149 0.000 0.961 122 D HN 0.792 nan 8.370 nan 0.000 0.460 123 G N -0.484 108.436 108.800 0.200 0.000 2.213 123 G HA2 -0.312 3.648 3.960 0.000 0.000 0.226 123 G HA3 -0.312 3.648 3.960 0.000 0.000 0.226 123 G C 1.177 176.122 174.900 0.074 0.000 0.992 123 G CA 0.166 45.321 45.100 0.091 0.000 0.632 123 G HN 0.185 nan 8.290 nan 0.000 0.511 124 R N 0.220 120.786 120.500 0.109 0.000 2.334 124 R HA 0.488 4.828 4.340 0.000 0.000 0.216 124 R C 1.946 178.314 176.300 0.114 0.000 0.905 124 R CA 1.287 57.436 56.100 0.082 0.000 1.064 124 R CB 0.228 30.568 30.300 0.066 0.000 1.046 124 R HN 1.359 nan 8.270 nan 0.000 0.508 125 G N 0.331 109.253 108.800 0.205 0.000 2.179 125 G HA2 -0.329 3.631 3.960 0.000 0.000 0.260 125 G HA3 -0.329 3.631 3.960 0.000 0.000 0.260 125 G C 0.684 175.738 174.900 0.257 0.000 0.977 125 G CA 0.481 45.744 45.100 0.272 0.000 0.641 125 G HN 0.351 nan 8.290 nan 0.000 0.533 126 N N -0.493 118.320 118.700 0.189 0.000 2.106 126 N HA -0.035 4.705 4.740 0.000 0.000 0.188 126 N C 0.767 176.350 175.510 0.121 0.000 1.029 126 N CA 1.346 54.469 53.050 0.121 0.000 0.848 126 N CB -0.181 38.351 38.487 0.076 0.000 1.007 126 N HN 0.944 nan 8.380 nan 0.000 0.423 127 Y N 0.921 121.150 120.300 -0.119 0.000 2.642 127 Y HA -0.252 4.298 4.550 0.000 0.000 0.036 127 Y C -0.964 174.775 175.900 -0.269 0.000 1.839 127 Y CA -0.799 57.015 58.100 -0.477 0.000 1.317 127 Y CB -1.514 36.322 38.460 -1.039 0.000 1.971 127 Y HN -0.100 nan 8.280 nan 0.000 0.275 128 S N 6.975 122.690 115.700 0.025 0.000 2.532 128 S HA 1.002 5.472 4.470 0.000 0.000 0.301 128 S C -0.224 174.291 174.600 -0.142 0.000 1.083 128 S CA -0.339 57.805 58.200 -0.093 0.000 1.025 128 S CB 2.054 65.250 63.200 -0.008 0.000 1.056 128 S HN 0.704 nan 8.310 nan 0.000 0.494 129 M N 0.550 120.026 119.600 -0.208 0.000 2.660 129 M HA 0.470 4.950 4.480 0.000 0.000 0.281 129 M C -0.300 175.923 176.300 -0.128 0.000 1.131 129 M CA -0.716 54.477 55.300 -0.179 0.000 0.858 129 M CB 0.296 32.653 32.600 -0.406 0.000 1.732 129 M HN 0.668 nan 8.290 nan 0.000 0.516 130 G N 0.585 109.352 108.800 -0.054 0.000 2.667 130 G HA2 0.509 4.469 3.960 0.000 0.000 0.250 130 G HA3 0.509 4.469 3.960 0.000 0.000 0.250 130 G C 0.094 174.970 174.900 -0.040 0.000 1.212 130 G CA 0.102 45.182 45.100 -0.032 0.000 0.874 130 G HN 0.693 nan 8.290 nan 0.000 0.561 131 V N -0.395 119.504 119.914 -0.025 0.000 3.570 131 V HA 0.275 4.395 4.120 0.000 0.000 0.193 131 V C 1.076 177.184 176.094 0.024 0.000 1.386 131 V CA 0.971 63.262 62.300 -0.016 0.000 1.285 131 V CB -0.601 31.181 31.823 -0.069 0.000 1.237 131 V HN 1.036 nan 8.190 nan 0.000 0.553 132 R N 0.908 121.414 120.500 0.010 0.000 4.061 132 R HA -0.158 4.182 4.340 0.000 0.000 0.344 132 R C 0.073 176.393 176.300 0.033 0.000 0.241 132 R CA 1.138 57.252 56.100 0.024 0.000 1.129 132 R CB -1.205 29.118 30.300 0.038 0.000 1.090 132 R HN 0.629 nan 8.270 nan 0.000 0.518 133 E N 2.256 122.489 120.200 0.055 0.000 2.602 133 E HA 0.108 4.458 4.350 0.000 0.000 0.255 133 E C -0.423 176.272 176.600 0.157 0.000 1.268 133 E CA -0.503 55.940 56.400 0.070 0.000 1.007 133 E CB 0.216 29.945 29.700 0.049 0.000 1.208 133 E HN 0.486 nan 8.360 nan 0.000 0.584 134 Q N 0.186 120.097 119.800 0.184 0.000 2.330 134 Q HA 0.206 4.546 4.340 0.000 0.000 0.279 134 Q C 0.058 176.152 176.000 0.157 0.000 1.024 134 Q CA 0.283 56.285 55.803 0.332 0.000 0.900 134 Q CB 0.013 28.883 28.738 0.221 0.000 1.221 134 Q HN 0.589 nan 8.270 nan 0.000 0.396 135 I N 1.979 122.530 120.570 -0.031 0.000 2.864 135 I HA 0.331 4.501 4.170 0.000 0.000 0.328 135 I C -1.211 174.607 176.117 -0.498 0.000 1.436 135 I CA -0.898 60.307 61.300 -0.158 0.000 0.821 135 I CB 0.551 38.537 38.000 -0.025 0.000 2.121 135 I HN 0.473 nan 8.210 nan 0.000 0.582 136 I N 1.022 121.312 120.570 -0.467 0.000 7.007 136 I HA -0.172 3.998 4.170 0.000 0.000 0.126 136 I C -1.474 174.077 176.117 -0.944 0.000 1.833 136 I CA 0.657 61.764 61.300 -0.321 0.000 2.037 136 I CB -1.957 35.928 38.000 -0.191 0.000 3.580 136 I HN 0.374 nan 8.210 nan 0.000 0.169 137 F N 6.438 126.508 119.950 0.200 0.000 2.645 137 F HA 0.482 5.009 4.527 0.000 0.000 0.310 137 F C -1.825 174.050 175.800 0.125 0.000 1.102 137 F CA -1.886 56.174 58.000 0.100 0.000 0.952 137 F CB 1.035 40.045 39.000 0.017 0.000 1.326 137 F HN 0.027 nan 8.300 nan 0.000 0.456 138 P HA -0.061 nan 4.420 nan 0.000 0.231 138 P C -0.509 176.877 177.300 0.143 0.000 1.158 138 P CA 0.920 64.142 63.100 0.204 0.000 0.763 138 P CB 0.093 31.884 31.700 0.152 0.000 0.805 139 E N 0.413 120.699 120.200 0.143 0.000 2.442 139 E HA 0.027 4.378 4.350 0.000 0.000 0.262 139 E C 0.809 177.361 176.600 -0.080 0.000 1.004 139 E CA -0.344 56.084 56.400 0.046 0.000 0.928 139 E CB 0.254 29.992 29.700 0.063 0.000 0.937 139 E HN 0.243 nan 8.360 nan 0.000 0.446 140 I N -0.727 119.799 120.570 -0.074 0.000 3.045 140 I HA -0.028 4.142 4.170 0.000 0.000 0.288 140 I C -0.046 175.941 176.117 -0.217 0.000 1.238 140 I CA -0.405 60.837 61.300 -0.097 0.000 1.396 140 I CB 0.230 38.203 38.000 -0.046 0.000 1.355 140 I HN 0.485 nan 8.210 nan 0.000 0.601 141 D N 2.690 122.996 120.400 -0.158 0.000 10.847 141 D HA -0.245 4.395 4.640 0.000 0.000 0.350 141 D C -0.814 175.302 176.300 -0.307 0.000 3.129 141 D CA 0.856 54.777 54.000 -0.132 0.000 2.659 141 D CB -0.421 40.326 40.800 -0.088 0.000 1.194 141 D HN 0.914 nan 8.370 nan 0.000 0.939 142 Y N -1.217 119.088 120.300 0.010 0.000 3.049 142 Y HA 0.051 4.602 4.550 0.000 0.000 0.300 142 Y C 0.779 176.679 175.900 0.001 0.000 0.984 142 Y CA -0.460 57.642 58.100 0.003 0.000 1.254 142 Y CB 0.771 39.229 38.460 -0.003 0.000 1.406 142 Y HN 0.176 nan 8.280 nan 0.000 0.585 143 D N 0.806 121.282 120.400 0.127 0.000 2.501 143 D HA 0.166 4.806 4.640 0.000 0.000 0.224 143 D C 0.891 177.217 176.300 0.043 0.000 1.202 143 D CA 0.399 54.444 54.000 0.075 0.000 0.829 143 D CB 0.501 41.334 40.800 0.055 0.000 1.023 143 D HN 0.567 nan 8.370 nan 0.000 0.499 144 K N -1.128 119.287 120.400 0.025 0.000 2.524 144 K HA 0.058 4.378 4.320 0.000 0.000 0.181 144 K C 0.880 177.460 176.600 -0.033 0.000 1.665 144 K CA -0.028 56.259 56.287 0.000 0.000 1.037 144 K CB -0.269 32.229 32.500 -0.003 0.000 1.476 144 K HN -0.101 nan 8.250 nan 0.000 0.583 145 V N -0.386 119.475 119.914 -0.089 0.000 1.417 145 V HA -0.318 3.802 4.120 0.000 0.000 0.104 145 V C -1.088 174.934 176.094 -0.119 0.000 1.796 145 V CA 1.311 63.502 62.300 -0.181 0.000 2.527 145 V CB -1.035 30.701 31.823 -0.145 0.000 0.909 145 V HN 0.348 nan 8.190 nan 0.000 0.284 146 D N 2.109 122.459 120.400 -0.084 0.000 2.427 146 D HA 0.696 5.336 4.640 0.000 0.000 0.226 146 D C 0.201 176.496 176.300 -0.008 0.000 1.076 146 D CA -0.223 53.757 54.000 -0.035 0.000 0.849 146 D CB 0.805 41.597 40.800 -0.012 0.000 1.052 146 D HN 0.932 nan 8.370 nan 0.000 0.515 147 R N 0.581 121.074 120.500 -0.012 0.000 2.905 147 R HA 0.593 4.933 4.340 0.000 0.000 0.260 147 R C -0.343 175.954 176.300 -0.006 0.000 1.086 147 R CA -1.001 55.098 56.100 -0.003 0.000 0.978 147 R CB 0.013 30.310 30.300 -0.004 0.000 1.215 147 R HN 0.419 nan 8.270 nan 0.000 0.480 148 V N -1.869 118.043 119.914 -0.003 0.000 5.949 148 V HA -0.250 3.870 4.120 0.000 0.000 0.287 148 V C -0.476 175.613 176.094 -0.009 0.000 0.603 148 V CA 1.614 63.910 62.300 -0.007 0.000 0.608 148 V CB -2.251 29.566 31.823 -0.010 0.000 0.259 148 V HN 1.268 nan 8.190 nan 0.000 0.742 149 R N -0.199 120.298 120.500 -0.005 0.000 2.733 149 R HA 0.911 5.252 4.340 0.000 0.000 0.272 149 R C -0.198 176.099 176.300 -0.005 0.000 1.029 149 R CA -0.674 55.421 56.100 -0.009 0.000 0.888 149 R CB 1.736 32.026 30.300 -0.016 0.000 1.251 149 R HN 1.820 nan 8.270 nan 0.000 0.464 150 G N 1.263 110.057 108.800 -0.011 0.000 2.289 150 G HA2 0.436 4.396 3.960 0.000 0.000 0.315 150 G HA3 0.436 4.396 3.960 0.000 0.000 0.315 150 G C -1.401 173.488 174.900 -0.017 0.000 1.587 150 G CA -0.721 44.375 45.100 -0.008 0.000 0.949 150 G HN 0.761 nan 8.290 nan 0.000 0.626 151 L N -0.617 120.588 121.223 -0.030 0.000 2.479 151 L HA 0.974 5.315 4.340 0.000 0.000 0.255 151 L C -1.055 175.783 176.870 -0.053 0.000 1.026 151 L CA -1.425 53.388 54.840 -0.045 0.000 0.842 151 L CB 2.294 44.312 42.059 -0.068 0.000 1.444 151 L HN 0.485 nan 8.230 nan 0.000 0.409 152 D N 0.025 120.388 120.400 -0.060 0.000 2.326 152 D HA 0.646 5.286 4.640 0.000 0.000 0.251 152 D C -0.621 175.611 176.300 -0.113 0.000 1.023 152 D CA -0.363 53.587 54.000 -0.083 0.000 0.966 152 D CB 2.112 42.870 40.800 -0.070 0.000 1.156 152 D HN 0.605 nan 8.370 nan 0.000 0.494 153 I N 0.416 120.894 120.570 -0.153 0.000 2.410 153 I HA 0.244 4.414 4.170 0.000 0.000 0.286 153 I C -0.472 175.534 176.117 -0.185 0.000 1.009 153 I CA -0.485 60.711 61.300 -0.173 0.000 1.111 153 I CB 1.767 39.645 38.000 -0.204 0.000 1.262 153 I HN 0.258 nan 8.210 nan 0.000 0.443 154 T N 5.873 120.349 114.554 -0.131 0.000 2.925 154 T HA 0.484 4.834 4.350 0.000 0.000 0.285 154 T C 1.040 175.692 174.700 -0.080 0.000 1.021 154 T CA -0.504 61.533 62.100 -0.104 0.000 1.042 154 T CB 2.306 71.138 68.868 -0.061 0.000 1.037 154 T HN 0.268 nan 8.240 nan 0.000 0.481 155 I N 0.373 120.919 120.570 -0.041 0.000 3.132 155 I HA 0.105 4.275 4.170 0.000 0.000 0.255 155 I C 1.098 177.220 176.117 0.007 0.000 1.118 155 I CA 0.524 61.821 61.300 -0.006 0.000 1.463 155 I CB -1.514 36.507 38.000 0.035 0.000 1.356 155 I HN 0.791 nan 8.210 nan 0.000 0.463 156 T N 1.988 116.558 114.554 0.027 0.000 4.131 156 T HA -0.155 4.195 4.350 0.000 0.000 0.347 156 T C 0.435 175.154 174.700 0.031 0.000 0.755 156 T CA 1.092 63.209 62.100 0.029 0.000 1.936 156 T CB -2.034 66.840 68.868 0.009 0.000 1.861 156 T HN 0.544 nan 8.240 nan 0.000 0.863 157 T N 1.082 115.666 114.554 0.050 0.000 2.824 157 T HA 0.489 4.839 4.350 0.000 0.000 0.277 157 T C 0.743 175.469 174.700 0.045 0.000 0.975 157 T CA -0.028 62.104 62.100 0.053 0.000 0.966 157 T CB 0.724 69.631 68.868 0.064 0.000 1.054 157 T HN 0.377 nan 8.240 nan 0.000 0.533 158 T N 2.441 117.014 114.554 0.032 0.000 2.902 158 T HA 0.501 4.851 4.350 0.000 0.000 0.301 158 T C -0.070 174.634 174.700 0.006 0.000 1.012 158 T CA -0.023 62.086 62.100 0.016 0.000 1.151 158 T CB 0.256 69.127 68.868 0.005 0.000 0.946 158 T HN 1.002 nan 8.240 nan 0.000 0.542 159 A N 3.006 125.839 122.820 0.023 0.000 1.482 159 A HA 0.249 4.569 4.320 0.000 0.000 0.243 159 A C 0.791 178.394 177.584 0.033 0.000 1.280 159 A CA -0.792 51.268 52.037 0.039 0.000 1.073 159 A CB -0.138 18.915 19.000 0.089 0.000 0.937 159 A HN 0.719 nan 8.150 nan 0.000 0.497 160 K N 0.381 120.788 120.400 0.013 0.000 2.026 160 K HA -0.001 4.319 4.320 0.000 0.000 0.208 160 K C 0.805 177.399 176.600 -0.009 0.000 1.048 160 K CA 1.596 57.882 56.287 -0.002 0.000 0.929 160 K CB -0.010 32.479 32.500 -0.019 0.000 0.713 160 K HN 0.581 nan 8.250 nan 0.000 0.439 161 S N 0.974 116.662 115.700 -0.020 0.000 2.638 161 S HA 0.047 4.517 4.470 0.000 0.000 0.298 161 S C 0.353 174.935 174.600 -0.030 0.000 1.111 161 S CA -0.820 57.354 58.200 -0.043 0.000 1.027 161 S CB 1.455 64.606 63.200 -0.083 0.000 1.064 161 S HN 0.326 nan 8.310 nan 0.000 0.525 162 D N 0.109 120.460 120.400 -0.083 0.000 2.349 162 D HA -0.047 4.593 4.640 0.000 0.000 0.224 162 D C 0.910 177.037 176.300 -0.288 0.000 1.029 162 D CA 0.372 54.266 54.000 -0.176 0.000 0.879 162 D CB 0.179 40.767 40.800 -0.353 0.000 0.906 162 D HN 0.452 nan 8.370 nan 0.000 0.528 163 E N 1.074 121.176 120.200 -0.163 0.000 2.452 163 E HA -0.016 4.334 4.350 0.000 0.000 0.197 163 E C 1.340 177.952 176.600 0.020 0.000 1.022 163 E CA 0.376 56.716 56.400 -0.099 0.000 0.890 163 E CB 0.115 29.775 29.700 -0.065 0.000 0.918 163 E HN 0.300 nan 8.360 nan 0.000 0.496 164 E N -1.011 119.211 120.200 0.037 0.000 2.472 164 E HA 0.114 4.464 4.350 0.000 0.000 0.196 164 E C 1.366 178.005 176.600 0.066 0.000 1.033 164 E CA 0.422 56.888 56.400 0.110 0.000 0.886 164 E CB 0.574 30.357 29.700 0.139 0.000 0.944 164 E HN 0.288 nan 8.360 nan 0.000 0.492 165 G N 1.937 110.760 108.800 0.039 0.000 2.712 165 G HA2 -0.184 3.776 3.960 0.000 0.000 0.212 165 G HA3 -0.184 3.776 3.960 0.000 0.000 0.212 165 G C 1.471 176.448 174.900 0.130 0.000 1.142 165 G CA 0.040 45.198 45.100 0.097 0.000 0.789 165 G HN 0.169 nan 8.290 nan 0.000 0.535 166 R N -1.423 119.108 120.500 0.052 0.000 2.549 166 R HA 0.561 4.901 4.340 0.000 0.000 0.361 166 R C 1.668 178.073 176.300 0.176 0.000 0.969 166 R CA 0.584 56.754 56.100 0.116 0.000 1.158 166 R CB 0.090 30.384 30.300 -0.012 0.000 1.456 166 R HN 0.022 nan 8.270 nan 0.000 0.540 167 A N 1.695 124.587 122.820 0.120 0.000 2.119 167 A HA 0.199 4.519 4.320 0.000 0.000 0.216 167 A C 1.002 178.488 177.584 -0.163 0.000 1.152 167 A CA 0.276 52.386 52.037 0.123 0.000 0.708 167 A CB -0.123 18.956 19.000 0.133 0.000 0.805 167 A HN 0.465 nan 8.150 nan 0.000 0.460 168 L N -4.684 116.437 121.223 -0.169 0.000 2.386 168 L HA 0.681 5.021 4.340 0.000 0.000 0.271 168 L C -0.156 176.676 176.870 -0.062 0.000 0.993 168 L CA -0.992 53.600 54.840 -0.412 0.000 0.819 168 L CB 1.440 43.319 42.059 -0.300 0.000 1.294 168 L HN 0.111 nan 8.230 nan 0.000 0.414 169 L N 1.415 122.688 121.223 0.084 0.000 4.429 169 L HA -0.280 4.060 4.340 0.000 0.000 0.422 169 L C 1.107 178.316 176.870 0.565 0.000 1.149 169 L CA 0.831 55.870 54.840 0.332 0.000 0.972 169 L CB -1.684 40.397 42.059 0.037 0.000 2.059 169 L HN 0.963 nan 8.230 nan 0.000 0.870 170 A N -1.213 121.974 122.820 0.613 0.000 2.390 170 A HA 0.730 5.050 4.320 0.000 0.000 0.232 170 A C 1.513 179.261 177.584 0.273 0.000 1.233 170 A CA 0.923 53.199 52.037 0.398 0.000 0.907 170 A CB 0.358 19.503 19.000 0.242 0.000 0.967 170 A HN 0.725 nan 8.150 nan 0.000 0.512 171 A N -1.811 121.282 122.820 0.454 0.000 2.653 171 A HA 0.510 4.830 4.320 0.000 0.000 0.231 171 A C 0.041 177.662 177.584 0.062 0.000 1.146 171 A CA -0.021 52.116 52.037 0.166 0.000 1.024 171 A CB -0.052 18.873 19.000 -0.124 0.000 1.202 171 A HN 0.306 nan 8.150 nan 0.000 0.543 172 F N -0.440 119.680 119.950 0.284 0.000 2.775 172 F HA 0.402 4.929 4.527 0.000 0.000 0.313 172 F C 0.907 176.839 175.800 0.220 0.000 1.121 172 F CA -0.119 58.027 58.000 0.243 0.000 1.206 172 F CB 0.920 40.064 39.000 0.241 0.000 1.052 172 F HN 0.178 nan 8.300 nan 0.000 0.524 173 D N -0.836 119.815 120.400 0.419 0.000 2.489 173 D HA 0.113 4.753 4.640 0.000 0.000 0.343 173 D C -0.697 175.627 176.300 0.041 0.000 1.295 173 D CA 0.296 54.407 54.000 0.186 0.000 0.908 173 D CB 0.176 41.010 40.800 0.056 0.000 1.382 173 D HN 0.014 nan 8.370 nan 0.000 0.468 174 F N 0.811 120.850 119.950 0.149 0.000 2.434 174 F HA 0.423 4.950 4.527 0.000 0.000 0.355 174 F C -1.739 174.146 175.800 0.141 0.000 1.115 174 F CA -1.559 56.505 58.000 0.107 0.000 1.010 174 F CB 2.419 41.600 39.000 0.301 0.000 1.234 174 F HN -0.219 nan 8.300 nan 0.000 0.439 175 P HA 0.168 nan 4.420 nan 0.000 0.223 175 P C -0.633 176.864 177.300 0.329 0.000 1.148 175 P CA 0.249 63.471 63.100 0.203 0.000 0.870 175 P CB 0.521 32.278 31.700 0.096 0.000 0.859 176 F N -2.094 117.914 119.950 0.097 0.000 2.108 176 F HA -0.243 4.284 4.527 0.000 0.000 0.301 176 F C 0.853 176.664 175.800 0.019 0.000 0.189 176 F CA -0.069 57.958 58.000 0.046 0.000 0.866 176 F CB -0.619 38.364 39.000 -0.028 0.000 3.903 176 F HN -0.124 nan 8.300 nan 0.000 0.258 177 R N 2.003 122.638 120.500 0.224 0.000 2.457 177 R HA 0.529 4.869 4.340 0.000 0.000 0.284 177 R C -0.772 175.590 176.300 0.102 0.000 1.024 177 R CA -0.552 55.619 56.100 0.118 0.000 1.025 177 R CB 1.020 31.367 30.300 0.079 0.000 1.063 177 R HN 0.390 nan 8.270 nan 0.000 0.493 178 K N 0.000 120.434 120.400 0.057 0.000 2.780 178 K HA 0.000 4.320 4.320 0.000 0.000 0.191 178 K CA 0.000 56.303 56.287 0.026 0.000 0.838 178 K CB 0.000 32.514 32.500 0.023 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543