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 3nbz_1_F DATA FIRST_RESID 8 DATA SEQUENCE QVQFKLVLVG DGGTGKTTFV KRHLTGEFEK KYVATLGVEV HPLVFHTNRG DATA SEQUENCE PIKFNVWDTA GLEKFGGLRD GYYIQAQCAI IMFDVTSRVT YKNVPNWHRD DATA SEQUENCE LVRVCENIPI VLCGNKVDIK DRKVKAKSIV FHRKKNLQYY DISAKSNYNF DATA SEQUENCE EKPFLWLARK LIGDPNLEFV AMP 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.939 176.000 -0.101 0.000 1.003 8 Q CA 0.000 55.769 55.803 -0.056 0.000 1.022 8 Q CB 0.000 28.711 28.738 -0.045 0.000 1.108 9 V N 1.762 121.599 119.914 -0.129 0.000 2.567 9 V HA 0.524 4.644 4.120 0.000 0.000 0.289 9 V C 0.191 176.073 176.094 -0.353 0.000 1.049 9 V CA -0.153 61.998 62.300 -0.248 0.000 0.969 9 V CB 1.086 32.772 31.823 -0.228 0.000 0.995 9 V HN 0.780 nan 8.190 nan 0.000 0.471 10 Q N 2.651 122.115 119.800 -0.560 0.000 2.615 10 Q HA 0.836 5.176 4.340 0.000 0.000 0.298 10 Q C -1.871 173.623 176.000 -0.845 0.000 1.023 10 Q CA -0.868 54.633 55.803 -0.504 0.000 0.768 10 Q CB 2.510 31.127 28.738 -0.203 0.000 1.500 10 Q HN 0.465 nan 8.270 nan 0.000 0.441 11 F N -0.470 119.475 119.950 -0.008 0.000 2.626 11 F HA 0.488 5.015 4.527 0.000 0.000 0.311 11 F C -0.697 175.216 175.800 0.189 0.000 1.088 11 F CA -0.935 57.111 58.000 0.078 0.000 0.949 11 F CB 2.324 41.373 39.000 0.082 0.000 1.322 11 F HN 0.463 nan 8.300 nan 0.000 0.461 12 K N 2.684 123.310 120.400 0.377 0.000 2.281 12 K HA 0.579 4.899 4.320 0.000 0.000 0.272 12 K C -1.650 175.117 176.600 0.279 0.000 1.048 12 K CA -0.402 56.060 56.287 0.291 0.000 0.898 12 K CB 0.881 33.441 32.500 0.100 0.000 1.128 12 K HN 0.781 nan 8.250 nan 0.000 0.460 13 L N 6.659 128.099 121.223 0.362 0.000 2.276 13 L HA 0.333 4.673 4.340 0.000 0.000 0.286 13 L C -0.618 176.399 176.870 0.245 0.000 1.024 13 L CA -0.998 54.007 54.840 0.275 0.000 0.826 13 L CB 1.309 43.543 42.059 0.292 0.000 1.211 13 L HN 0.503 nan 8.230 nan 0.000 0.422 14 V N 3.545 123.541 119.914 0.135 0.000 2.432 14 V HA 0.359 4.479 4.120 0.000 0.000 0.271 14 V C -0.351 175.803 176.094 0.100 0.000 1.046 14 V CA -0.586 61.806 62.300 0.153 0.000 0.945 14 V CB 1.238 33.094 31.823 0.056 0.000 0.992 14 V HN 0.682 nan 8.190 nan 0.000 0.471 15 L N 7.942 129.256 121.223 0.152 0.000 2.295 15 L HA 0.742 5.082 4.340 0.000 0.000 0.281 15 L C -0.077 176.798 176.870 0.008 0.000 1.018 15 L CA -0.098 54.782 54.840 0.067 0.000 0.841 15 L CB 1.171 43.304 42.059 0.122 0.000 1.218 15 L HN 0.833 nan 8.230 nan 0.000 0.424 16 V N 2.061 121.904 119.914 -0.119 0.000 3.103 16 V HA 1.145 5.265 4.120 0.000 0.000 0.318 16 V C 0.142 175.889 176.094 -0.579 0.000 1.114 16 V CA -0.005 62.088 62.300 -0.345 0.000 1.020 16 V CB 1.227 32.852 31.823 -0.330 0.000 1.085 16 V HN 1.047 nan 8.190 nan 0.000 0.446 17 G N 0.414 108.508 108.800 -1.176 0.000 2.336 17 G HA2 0.356 4.316 3.960 0.000 0.000 0.300 17 G HA3 0.356 4.316 3.960 0.000 0.000 0.300 17 G C -1.695 172.774 174.900 -0.717 0.000 1.375 17 G CA -0.607 43.903 45.100 -0.984 0.000 0.885 17 G HN 0.851 nan 8.290 nan 0.000 0.599 18 D N -0.569 119.834 120.400 0.005 0.000 2.372 18 D HA 0.476 5.116 4.640 0.000 0.000 0.243 18 D C 1.245 177.643 176.300 0.162 0.000 1.297 18 D CA 1.103 55.294 54.000 0.317 0.000 0.958 18 D CB 0.422 41.432 40.800 0.350 0.000 1.114 18 D HN 0.685 nan 8.370 nan 0.000 0.496 19 G N -1.878 107.053 108.800 0.220 0.000 2.403 19 G HA2 0.433 4.393 3.960 0.000 0.000 0.259 19 G HA3 0.433 4.393 3.960 0.000 0.000 0.259 19 G C 0.904 175.805 174.900 0.002 0.000 1.244 19 G CA 0.035 45.254 45.100 0.199 0.000 0.849 19 G HN 0.716 nan 8.290 nan 0.000 0.532 20 G N 1.344 110.003 108.800 -0.236 0.000 2.179 20 G HA2 -0.337 3.624 3.960 0.000 0.000 0.260 20 G HA3 -0.337 3.624 3.960 0.000 0.000 0.260 20 G C 1.396 176.169 174.900 -0.211 0.000 0.977 20 G CA 1.102 45.870 45.100 -0.553 0.000 0.641 20 G HN 0.912 nan 8.290 nan 0.000 0.533 21 T N -0.239 114.268 114.554 -0.078 0.000 2.684 21 T HA 0.231 4.581 4.350 0.000 0.000 0.267 21 T C 2.279 176.960 174.700 -0.031 0.000 1.036 21 T CA 3.226 65.308 62.100 -0.030 0.000 1.148 21 T CB -0.369 68.491 68.868 -0.014 0.000 0.863 21 T HN 2.081 nan 8.240 nan 0.000 0.436 22 G N -0.034 108.765 108.800 -0.003 0.000 2.227 22 G HA2 -0.150 3.810 3.960 0.000 0.000 0.168 22 G HA3 -0.150 3.810 3.960 0.000 0.000 0.168 22 G C 0.818 175.799 174.900 0.135 0.000 1.006 22 G CA 0.430 45.570 45.100 0.068 0.000 0.684 22 G HN 0.402 nan 8.290 nan 0.000 0.489 23 K N 0.088 120.541 120.400 0.089 0.000 2.015 23 K HA -0.171 4.149 4.320 0.000 0.000 0.220 23 K C 2.547 179.273 176.600 0.210 0.000 1.055 23 K CA 2.362 58.728 56.287 0.133 0.000 0.951 23 K CB -0.455 32.087 32.500 0.070 0.000 0.725 23 K HN 0.323 nan 8.250 nan 0.000 0.449 24 T N 0.562 115.206 114.554 0.149 0.000 2.708 24 T HA -0.124 4.226 4.350 0.000 0.000 0.266 24 T C 1.962 176.725 174.700 0.104 0.000 1.037 24 T CA 1.883 64.047 62.100 0.107 0.000 1.146 24 T CB -0.460 68.462 68.868 0.089 0.000 0.865 24 T HN 0.316 nan 8.240 nan 0.000 0.435 25 T N 1.923 116.556 114.554 0.131 0.000 2.737 25 T HA -0.117 4.233 4.350 0.000 0.000 0.269 25 T C 1.529 176.387 174.700 0.264 0.000 1.040 25 T CA 1.176 63.361 62.100 0.141 0.000 1.142 25 T CB -0.526 68.427 68.868 0.142 0.000 0.861 25 T HN 0.359 nan 8.240 nan 0.000 0.456 26 F N 2.290 122.346 119.950 0.177 0.000 2.102 26 F HA -0.121 4.406 4.527 0.000 0.000 0.298 26 F C 2.412 178.397 175.800 0.309 0.000 1.105 26 F CA 1.273 59.434 58.000 0.268 0.000 1.239 26 F CB -0.714 38.412 39.000 0.210 0.000 0.991 26 F HN 0.058 nan 8.300 nan 0.000 0.474 27 V N 0.651 120.635 119.914 0.117 0.000 2.427 27 V HA -0.212 3.908 4.120 0.000 0.000 0.248 27 V C 2.235 178.285 176.094 -0.074 0.000 1.051 27 V CA 2.126 64.407 62.300 -0.032 0.000 1.048 27 V CB -1.115 30.701 31.823 -0.011 0.000 0.666 27 V HN 0.543 nan 8.190 nan 0.000 0.456 28 K N -0.554 119.809 120.400 -0.062 0.000 2.228 28 K HA -0.044 4.276 4.320 0.000 0.000 0.202 28 K C 2.361 178.959 176.600 -0.004 0.000 1.051 28 K CA 0.594 56.837 56.287 -0.073 0.000 0.960 28 K CB -0.424 32.026 32.500 -0.083 0.000 0.743 28 K HN 0.261 nan 8.250 nan 0.000 0.458 29 R N 0.931 121.469 120.500 0.062 0.000 2.105 29 R HA -0.129 4.211 4.340 0.000 0.000 0.239 29 R C 1.722 178.090 176.300 0.112 0.000 1.135 29 R CA 1.809 57.964 56.100 0.092 0.000 0.967 29 R CB -0.631 29.775 30.300 0.176 0.000 0.861 29 R HN 0.519 nan 8.270 nan 0.000 0.442 30 H N -0.374 118.733 119.070 0.062 0.000 2.423 30 H HA -0.082 4.474 4.556 0.000 0.000 0.297 30 H C 1.118 176.348 175.328 -0.163 0.000 1.075 30 H CA 1.510 57.501 56.048 -0.095 0.000 1.342 30 H CB 0.210 29.705 29.762 -0.444 0.000 1.395 30 H HN 0.086 nan 8.280 nan 0.000 0.530 31 L N -1.712 119.490 121.223 -0.035 0.000 2.910 31 L HA 0.379 4.719 4.340 0.000 0.000 0.252 31 L C 1.045 177.880 176.870 -0.058 0.000 1.195 31 L CA 0.508 55.300 54.840 -0.080 0.000 1.003 31 L CB -0.027 41.979 42.059 -0.089 0.000 1.328 31 L HN 0.167 nan 8.230 nan 0.000 0.540 32 T N -6.382 108.148 114.554 -0.040 0.000 3.200 32 T HA 0.351 4.702 4.350 0.000 0.000 0.259 32 T C 1.389 176.068 174.700 -0.035 0.000 0.855 32 T CA 0.614 62.692 62.100 -0.036 0.000 0.865 32 T CB -0.091 68.759 68.868 -0.030 0.000 1.270 32 T HN 0.664 nan 8.240 nan 0.000 0.563 33 G N 2.425 111.202 108.800 -0.038 0.000 2.155 33 G HA2 -0.263 3.697 3.960 0.000 0.000 0.257 33 G HA3 -0.263 3.697 3.960 0.000 0.000 0.257 33 G C -0.141 174.728 174.900 -0.051 0.000 0.983 33 G CA 0.678 45.736 45.100 -0.070 0.000 0.676 33 G HN 1.170 nan 8.290 nan 0.000 0.528 34 E N -0.958 119.236 120.200 -0.010 0.000 2.227 34 E HA 0.733 5.083 4.350 0.000 0.000 0.268 34 E C -0.943 175.719 176.600 0.105 0.000 0.990 34 E CA -1.329 55.089 56.400 0.029 0.000 0.856 34 E CB 1.487 31.192 29.700 0.008 0.000 1.159 34 E HN 0.468 nan 8.360 nan 0.000 0.401 35 F N 1.519 121.442 119.950 -0.046 0.000 2.460 35 F HA 0.298 4.825 4.527 0.000 0.000 0.341 35 F C -0.725 175.072 175.800 -0.006 0.000 1.130 35 F CA -0.960 57.024 58.000 -0.027 0.000 0.962 35 F CB 1.656 40.632 39.000 -0.039 0.000 1.171 35 F HN 0.397 nan 8.300 nan 0.000 0.436 36 E N 6.054 125.901 120.200 -0.587 0.000 2.105 36 E HA 0.112 4.462 4.350 0.000 0.000 0.285 36 E C 0.432 176.567 176.600 -0.774 0.000 1.055 36 E CA 0.039 56.135 56.400 -0.507 0.000 0.843 36 E CB 1.192 30.742 29.700 -0.251 0.000 1.067 36 E HN 0.775 nan 8.360 nan 0.000 0.398 37 K N 2.169 122.249 120.400 -0.532 0.000 2.432 37 K HA -0.035 4.285 4.320 0.000 0.000 0.196 37 K C 0.405 176.918 176.600 -0.145 0.000 1.038 37 K CA 0.556 56.642 56.287 -0.336 0.000 0.986 37 K CB 0.262 32.695 32.500 -0.112 0.000 0.782 37 K HN 0.054 nan 8.250 nan 0.000 0.485 38 K N 0.585 120.917 120.400 -0.114 0.000 2.185 38 K HA 0.052 4.372 4.320 0.000 0.000 0.271 38 K C -0.858 175.789 176.600 0.079 0.000 1.013 38 K CA -0.394 55.885 56.287 -0.013 0.000 0.943 38 K CB 0.464 32.949 32.500 -0.025 0.000 0.998 38 K HN -0.136 nan 8.250 nan 0.000 0.468 39 Y N 3.583 123.865 120.300 -0.031 0.000 2.700 39 Y HA 0.350 4.900 4.550 0.000 0.000 0.333 39 Y C -1.195 174.707 175.900 0.003 0.000 1.036 39 Y CA -1.371 56.726 58.100 -0.005 0.000 1.287 39 Y CB 0.483 38.956 38.460 0.022 0.000 1.132 39 Y HN 0.188 nan 8.280 nan 0.000 0.510 40 V N 6.574 126.452 119.914 -0.059 0.000 2.293 40 V HA 0.799 4.919 4.120 0.000 0.000 0.275 40 V C -0.130 175.849 176.094 -0.192 0.000 1.021 40 V CA -0.485 61.686 62.300 -0.215 0.000 0.815 40 V CB 0.144 31.897 31.823 -0.117 0.000 1.025 40 V HN 0.932 nan 8.190 nan 0.000 0.448 41 A N 5.096 127.704 122.820 -0.355 0.000 2.540 41 A HA 0.454 4.774 4.320 0.000 0.000 0.239 41 A C 0.743 178.259 177.584 -0.114 0.000 1.061 41 A CA 0.408 52.366 52.037 -0.132 0.000 0.758 41 A CB -0.156 18.810 19.000 -0.058 0.000 0.991 41 A HN 0.939 nan 8.150 nan 0.000 0.502 42 T N 2.337 116.901 114.554 0.017 0.000 2.919 42 T HA 0.375 4.725 4.350 0.000 0.000 0.302 42 T C -0.086 174.586 174.700 -0.047 0.000 1.031 42 T CA 0.416 62.513 62.100 -0.005 0.000 1.127 42 T CB 0.112 69.024 68.868 0.074 0.000 0.952 42 T HN 0.385 nan 8.240 nan 0.000 0.540 43 L N 3.237 124.402 121.223 -0.096 0.000 2.280 43 L HA 0.525 4.865 4.340 0.000 0.000 0.287 43 L C 1.239 178.143 176.870 0.056 0.000 1.023 43 L CA 0.336 55.138 54.840 -0.064 0.000 0.819 43 L CB 0.896 42.847 42.059 -0.181 0.000 1.212 43 L HN 0.963 nan 8.230 nan 0.000 0.420 44 G N 2.781 111.693 108.800 0.186 0.000 3.181 44 G HA2 -0.268 3.693 3.960 0.000 0.000 0.322 44 G HA3 -0.268 3.693 3.960 0.000 0.000 0.322 44 G C -0.134 174.831 174.900 0.108 0.000 1.246 44 G CA 0.358 45.618 45.100 0.267 0.000 0.989 44 G HN 0.769 nan 8.290 nan 0.000 0.607 45 V N 0.380 120.198 119.914 -0.160 0.000 3.216 45 V HA 0.740 4.860 4.120 0.000 0.000 0.302 45 V C -1.778 174.133 176.094 -0.305 0.000 1.286 45 V CA -0.025 62.092 62.300 -0.305 0.000 1.048 45 V CB 2.118 33.501 31.823 -0.734 0.000 1.081 45 V HN 0.908 nan 8.190 nan 0.000 0.442 46 E N 2.442 122.470 120.200 -0.288 0.000 2.302 46 E HA 0.459 4.810 4.350 0.000 0.000 0.263 46 E C -1.484 174.753 176.600 -0.606 0.000 0.897 46 E CA -0.517 55.645 56.400 -0.396 0.000 0.809 46 E CB 2.309 31.896 29.700 -0.188 0.000 1.270 46 E HN 0.500 nan 8.360 nan 0.000 0.410 47 V N 4.487 123.949 119.914 -0.752 0.000 2.427 47 V HA 0.128 4.248 4.120 0.000 0.000 0.268 47 V C -0.120 175.617 176.094 -0.596 0.000 1.046 47 V CA -0.110 61.774 62.300 -0.693 0.000 0.970 47 V CB 0.042 31.395 31.823 -0.783 0.000 1.001 47 V HN 0.633 nan 8.190 nan 0.000 0.476 48 H N 6.142 125.156 119.070 -0.094 0.000 2.547 48 H HA 0.384 4.940 4.556 0.000 0.000 0.342 48 H C -2.560 172.775 175.328 0.012 0.000 1.048 48 H CA -2.069 53.956 56.048 -0.039 0.000 1.204 48 H CB 2.412 32.163 29.762 -0.018 0.000 1.493 48 H HN 0.405 nan 8.280 nan 0.000 0.511 49 P HA 0.234 nan 4.420 nan 0.000 0.287 49 P C -0.453 176.861 177.300 0.024 0.000 1.294 49 P CA -0.308 62.832 63.100 0.066 0.000 0.776 49 P CB 1.199 32.907 31.700 0.014 0.000 0.889 50 L N 4.128 125.375 121.223 0.040 0.000 2.341 50 L HA 0.528 4.868 4.340 0.000 0.000 0.278 50 L C 0.086 176.842 176.870 -0.190 0.000 1.005 50 L CA -1.186 53.573 54.840 -0.136 0.000 0.818 50 L CB 2.346 44.312 42.059 -0.154 0.000 1.259 50 L HN 0.189 nan 8.230 nan 0.000 0.418 51 V N -0.312 119.322 119.914 -0.467 0.000 2.487 51 V HA 0.581 4.701 4.120 0.000 0.000 0.298 51 V C -0.781 174.825 176.094 -0.814 0.000 1.028 51 V CA -0.650 61.369 62.300 -0.469 0.000 0.860 51 V CB 1.285 32.881 31.823 -0.380 0.000 0.991 51 V HN 0.405 nan 8.190 nan 0.000 0.427 52 F N 2.844 122.537 119.950 -0.428 0.000 2.495 52 F HA 0.596 5.123 4.527 0.000 0.000 0.327 52 F C 0.512 176.007 175.800 -0.509 0.000 1.103 52 F CA -0.546 57.102 58.000 -0.587 0.000 0.949 52 F CB 1.666 40.109 39.000 -0.929 0.000 1.142 52 F HN 0.526 nan 8.300 nan 0.000 0.457 53 H N 1.523 120.555 119.070 -0.064 0.000 2.597 53 H HA 0.307 4.864 4.556 0.000 0.000 0.303 53 H C 0.199 175.616 175.328 0.149 0.000 1.057 53 H CA -0.217 55.851 56.048 0.033 0.000 1.261 53 H CB 1.385 31.151 29.762 0.006 0.000 1.397 53 H HN 0.719 nan 8.280 nan 0.000 0.461 54 T N -0.728 114.010 114.554 0.306 0.000 2.922 54 T HA 0.118 4.468 4.350 0.000 0.000 0.281 54 T C 1.184 176.011 174.700 0.212 0.000 1.005 54 T CA -0.966 61.334 62.100 0.333 0.000 0.982 54 T CB 0.968 70.036 68.868 0.333 0.000 1.158 54 T HN 0.696 nan 8.240 nan 0.000 0.566 55 N N -0.752 118.047 118.700 0.165 0.000 2.461 55 N HA 0.030 4.770 4.740 0.000 0.000 0.188 55 N C 0.969 176.532 175.510 0.087 0.000 1.134 55 N CA -0.401 52.713 53.050 0.108 0.000 0.878 55 N CB 0.021 38.558 38.487 0.083 0.000 0.972 55 N HN 0.408 nan 8.380 nan 0.000 0.456 56 R N 0.692 121.252 120.500 0.100 0.000 2.748 56 R HA 0.258 4.598 4.340 0.000 0.000 0.395 56 R C -0.115 176.237 176.300 0.087 0.000 1.128 56 R CA -0.038 56.109 56.100 0.079 0.000 1.042 56 R CB 1.028 31.368 30.300 0.067 0.000 1.392 56 R HN 0.309 nan 8.270 nan 0.000 0.582 57 G N 1.630 110.491 108.800 0.101 0.000 2.746 57 G HA2 -0.189 3.771 3.960 0.000 0.000 0.685 57 G HA3 -0.189 3.771 3.960 0.000 0.000 0.685 57 G C -2.871 172.109 174.900 0.133 0.000 1.350 57 G CA -1.304 43.859 45.100 0.105 0.000 0.837 57 G HN -0.001 nan 8.290 nan 0.000 0.564 58 P HA 0.569 nan 4.420 nan 0.000 0.272 58 P C 0.003 177.299 177.300 -0.007 0.000 1.230 58 P CA -0.365 62.767 63.100 0.053 0.000 0.788 58 P CB 0.848 32.575 31.700 0.045 0.000 0.949 59 I N 0.293 120.826 120.570 -0.063 0.000 2.607 59 I HA 0.384 4.554 4.170 0.000 0.000 0.290 59 I C -1.091 174.946 176.117 -0.134 0.000 1.129 59 I CA -0.989 60.273 61.300 -0.064 0.000 1.042 59 I CB 1.711 39.717 38.000 0.008 0.000 1.242 59 I HN 0.126 nan 8.210 nan 0.000 0.421 60 K N 7.137 127.437 120.400 -0.166 0.000 2.307 60 K HA 0.468 4.788 4.320 0.000 0.000 0.263 60 K C -1.783 174.764 176.600 -0.088 0.000 0.973 60 K CA -0.497 55.724 56.287 -0.110 0.000 0.846 60 K CB 0.994 33.445 32.500 -0.081 0.000 1.100 60 K HN 0.425 nan 8.250 nan 0.000 0.438 61 F N 2.342 122.433 119.950 0.234 0.000 2.404 61 F HA 0.280 4.807 4.527 0.000 0.000 0.339 61 F C 0.695 176.635 175.800 0.232 0.000 1.105 61 F CA -0.758 57.425 58.000 0.306 0.000 1.087 61 F CB 1.092 40.340 39.000 0.414 0.000 1.143 61 F HN 0.412 nan 8.300 nan 0.000 0.491 62 N N 2.755 121.727 118.700 0.453 0.000 3.105 62 N HA 0.147 4.887 4.740 0.000 0.000 0.256 62 N C -0.785 175.008 175.510 0.473 0.000 1.174 62 N CA -0.160 53.116 53.050 0.377 0.000 1.030 62 N CB 0.831 39.535 38.487 0.361 0.000 1.305 62 N HN 0.229 nan 8.380 nan 0.000 0.509 63 V N 1.604 121.759 119.914 0.402 0.000 2.539 63 V HA -0.143 3.978 4.120 0.000 0.000 0.300 63 V C 0.150 176.457 176.094 0.355 0.000 1.019 63 V CA 0.258 62.791 62.300 0.388 0.000 1.160 63 V CB -0.116 31.908 31.823 0.334 0.000 0.901 63 V HN 0.495 nan 8.190 nan 0.000 0.481 64 W N 4.029 125.418 121.300 0.149 0.000 2.060 64 W HA 0.322 4.982 4.660 0.000 0.000 0.347 64 W C 0.437 177.014 176.519 0.096 0.000 0.831 64 W CA -1.163 56.236 57.345 0.090 0.000 1.590 64 W CB 0.388 29.909 29.460 0.101 0.000 1.737 64 W HN 0.596 nan 8.180 nan 0.000 0.329 65 D N 2.470 123.006 120.400 0.227 0.000 2.441 65 D HA -0.005 4.635 4.640 0.000 0.000 0.243 65 D C 0.812 177.195 176.300 0.138 0.000 1.257 65 D CA 0.312 54.432 54.000 0.199 0.000 1.027 65 D CB 0.308 41.250 40.800 0.236 0.000 1.084 65 D HN 0.215 nan 8.370 nan 0.000 0.514 66 T N 0.230 114.890 114.554 0.177 0.000 2.754 66 T HA 0.607 4.957 4.350 0.000 0.000 0.286 66 T C 0.333 175.132 174.700 0.164 0.000 0.997 66 T CA -0.868 61.349 62.100 0.196 0.000 0.982 66 T CB 1.284 70.373 68.868 0.369 0.000 1.027 66 T HN 0.330 nan 8.240 nan 0.000 0.529 67 A N -0.036 122.921 122.820 0.227 0.000 2.305 67 A HA 0.678 4.998 4.320 0.000 0.000 0.322 67 A C 1.318 179.053 177.584 0.253 0.000 1.187 67 A CA -0.395 51.783 52.037 0.234 0.000 0.825 67 A CB 0.693 19.866 19.000 0.290 0.000 1.164 67 A HN 1.112 nan 8.150 nan 0.000 0.498 68 G N 1.493 110.428 108.800 0.224 0.000 2.539 68 G HA2 0.197 4.157 3.960 0.000 0.000 0.215 68 G HA3 0.197 4.157 3.960 0.000 0.000 0.215 68 G C 0.567 175.718 174.900 0.417 0.000 1.141 68 G CA -0.043 45.233 45.100 0.294 0.000 0.806 68 G HN 0.582 nan 8.290 nan 0.000 0.533 69 L N 1.226 122.663 121.223 0.356 0.000 2.410 69 L HA 0.132 4.472 4.340 0.000 0.000 0.273 69 L C 1.685 178.666 176.870 0.186 0.000 1.152 69 L CA -0.439 54.562 54.840 0.270 0.000 0.855 69 L CB 1.279 43.511 42.059 0.289 0.000 1.129 69 L HN 0.167 nan 8.230 nan 0.000 0.463 70 E N 3.139 123.396 120.200 0.095 0.000 2.118 70 E HA -0.223 4.127 4.350 0.000 0.000 0.195 70 E C 1.655 178.243 176.600 -0.021 0.000 0.992 70 E CA 1.680 58.110 56.400 0.050 0.000 0.804 70 E CB 0.269 29.971 29.700 0.004 0.000 0.741 70 E HN 0.639 nan 8.360 nan 0.000 0.458 71 K N -1.069 119.217 120.400 -0.190 0.000 2.366 71 K HA -0.047 4.273 4.320 0.000 0.000 0.198 71 K C 1.101 177.576 176.600 -0.209 0.000 1.044 71 K CA 0.739 56.849 56.287 -0.296 0.000 0.973 71 K CB -0.024 32.172 32.500 -0.506 0.000 0.767 71 K HN -0.009 nan 8.250 nan 0.000 0.475 72 F N 1.119 121.130 119.950 0.102 0.000 2.639 72 F HA 0.373 4.900 4.527 0.000 0.000 0.302 72 F C 1.912 177.800 175.800 0.148 0.000 1.097 72 F CA -1.092 56.973 58.000 0.108 0.000 1.294 72 F CB 0.165 39.225 39.000 0.100 0.000 1.027 72 F HN 0.083 nan 8.300 nan 0.000 0.550 73 G N 0.415 109.382 108.800 0.279 0.000 2.440 73 G HA2 0.171 4.131 3.960 0.000 0.000 0.218 73 G HA3 0.171 4.131 3.960 0.000 0.000 0.218 73 G C 1.514 176.570 174.900 0.259 0.000 1.154 73 G CA 0.919 46.180 45.100 0.268 0.000 0.767 73 G HN 0.669 nan 8.290 nan 0.000 0.552 74 G N -0.282 108.633 108.800 0.191 0.000 2.523 74 G HA2 -0.173 3.787 3.960 0.000 0.000 0.271 74 G HA3 -0.173 3.787 3.960 0.000 0.000 0.271 74 G C -0.104 174.764 174.900 -0.052 0.000 1.146 74 G CA 0.178 45.370 45.100 0.154 0.000 0.961 74 G HN 0.874 nan 8.290 nan 0.000 0.549 75 L N 2.040 123.066 121.223 -0.327 0.000 2.589 75 L HA 0.561 4.901 4.340 0.000 0.000 0.244 75 L C 1.616 177.821 176.870 -1.107 0.000 1.159 75 L CA -0.037 54.445 54.840 -0.598 0.000 1.074 75 L CB 0.515 42.298 42.059 -0.461 0.000 1.391 75 L HN 0.568 nan 8.230 nan 0.000 0.423 76 R N 0.449 120.585 120.500 -0.607 0.000 2.126 76 R HA -0.117 4.223 4.340 0.000 0.000 0.224 76 R C 1.410 177.150 176.300 -0.933 0.000 1.128 76 R CA 1.817 57.602 56.100 -0.525 0.000 0.895 76 R CB -0.539 29.672 30.300 -0.150 0.000 0.817 76 R HN 0.545 nan 8.270 nan 0.000 0.435 77 D N 0.320 120.274 120.400 -0.744 0.000 2.221 77 D HA -0.128 4.512 4.640 0.000 0.000 0.204 77 D C 1.958 177.950 176.300 -0.514 0.000 0.982 77 D CA 1.406 54.948 54.000 -0.763 0.000 0.857 77 D CB -0.757 39.926 40.800 -0.196 0.000 0.934 77 D HN 0.486 nan 8.370 nan 0.000 0.475 78 G N 0.565 109.099 108.800 -0.444 0.000 2.469 78 G HA2 -0.319 3.641 3.960 0.000 0.000 0.219 78 G HA3 -0.319 3.641 3.960 0.000 0.000 0.219 78 G C 1.283 176.080 174.900 -0.172 0.000 1.150 78 G CA 0.767 45.696 45.100 -0.286 0.000 0.763 78 G HN 0.237 nan 8.290 nan 0.000 0.561 79 Y N -0.074 120.132 120.300 -0.156 0.000 2.242 79 Y HA 0.015 4.565 4.550 0.000 0.000 0.291 79 Y C 2.662 178.424 175.900 -0.231 0.000 1.137 79 Y CA -0.032 58.025 58.100 -0.071 0.000 1.181 79 Y CB -0.945 37.660 38.460 0.242 0.000 0.989 79 Y HN 0.239 nan 8.280 nan 0.000 0.527 80 Y N 0.093 120.397 120.300 0.007 0.000 2.224 80 Y HA -0.106 4.444 4.550 0.000 0.000 0.289 80 Y C 1.316 177.129 175.900 -0.144 0.000 1.146 80 Y CA -0.563 57.494 58.100 -0.072 0.000 1.182 80 Y CB -1.437 37.025 38.460 0.004 0.000 0.983 80 Y HN -0.054 nan 8.280 nan 0.000 0.524 81 I N 1.945 122.530 120.570 0.025 0.000 2.989 81 I HA -0.307 3.863 4.170 0.000 0.000 0.311 81 I C 0.930 177.009 176.117 -0.063 0.000 1.221 81 I CA 0.929 62.222 61.300 -0.011 0.000 1.449 81 I CB -0.093 37.896 38.000 -0.018 0.000 1.325 81 I HN 0.401 nan 8.210 nan 0.000 0.557 82 Q N 1.545 121.331 119.800 -0.024 0.000 2.460 82 Q HA -0.213 4.127 4.340 0.000 0.000 0.248 82 Q C 0.149 176.131 176.000 -0.030 0.000 0.847 82 Q CA 0.698 56.489 55.803 -0.020 0.000 1.214 82 Q CB -1.270 27.458 28.738 -0.018 0.000 1.523 82 Q HN 0.865 nan 8.270 nan 0.000 0.602 83 A N 0.422 123.215 122.820 -0.045 0.000 2.425 83 A HA 0.275 4.595 4.320 0.000 0.000 0.242 83 A C 0.752 178.360 177.584 0.041 0.000 1.077 83 A CA 0.427 52.449 52.037 -0.025 0.000 0.781 83 A CB 0.422 19.399 19.000 -0.038 0.000 1.020 83 A HN 0.373 nan 8.150 nan 0.000 0.494 84 Q N -0.932 118.922 119.800 0.090 0.000 2.140 84 Q HA 0.282 4.622 4.340 0.000 0.000 0.227 84 Q C -0.598 175.444 176.000 0.070 0.000 0.798 84 Q CA 0.320 56.187 55.803 0.106 0.000 0.987 84 Q CB 0.805 29.672 28.738 0.215 0.000 1.161 84 Q HN 0.974 nan 8.270 nan 0.000 0.480 85 C N -2.671 116.677 119.300 0.080 0.000 3.275 85 C HA 0.923 5.383 4.460 0.000 0.000 0.345 85 C C -1.255 173.768 174.990 0.055 0.000 1.257 85 C CA -1.236 57.825 59.018 0.070 0.000 1.203 85 C CB 0.761 28.549 27.740 0.080 0.000 1.492 85 C HN 0.189 nan 8.230 nan 0.000 0.484 86 A N 1.209 124.052 122.820 0.038 0.000 2.556 86 A HA 0.945 5.265 4.320 0.000 0.000 0.294 86 A C -1.277 176.288 177.584 -0.032 0.000 1.091 86 A CA -0.664 51.373 52.037 -0.001 0.000 0.704 86 A CB 1.231 20.218 19.000 -0.022 0.000 1.300 86 A HN 1.206 nan 8.150 nan 0.000 0.406 87 I N 2.420 122.951 120.570 -0.065 0.000 2.563 87 I HA 0.247 4.418 4.170 0.000 0.000 0.276 87 I C -0.853 175.212 176.117 -0.086 0.000 1.074 87 I CA -0.044 61.189 61.300 -0.111 0.000 1.124 87 I CB 0.939 38.819 38.000 -0.200 0.000 1.225 87 I HN 0.490 nan 8.210 nan 0.000 0.482 88 I N 5.631 126.183 120.570 -0.030 0.000 2.496 88 I HA 0.286 4.456 4.170 0.000 0.000 0.285 88 I C 0.086 176.216 176.117 0.022 0.000 1.080 88 I CA 0.327 61.622 61.300 -0.008 0.000 1.404 88 I CB 1.086 39.141 38.000 0.091 0.000 1.403 88 I HN 0.534 nan 8.210 nan 0.000 0.539 89 M N 7.384 126.973 119.600 -0.019 0.000 2.591 89 M HA 0.607 5.087 4.480 0.000 0.000 0.306 89 M C -1.350 175.057 176.300 0.179 0.000 1.190 89 M CA -0.583 54.721 55.300 0.007 0.000 0.889 89 M CB 2.397 34.911 32.600 -0.143 0.000 1.728 89 M HN 0.544 nan 8.290 nan 0.000 0.458 90 F N -0.418 119.535 119.950 0.005 0.000 2.692 90 F HA 0.688 5.216 4.527 0.000 0.000 0.320 90 F C -1.468 174.361 175.800 0.048 0.000 1.123 90 F CA -1.144 56.889 58.000 0.056 0.000 0.961 90 F CB 1.016 40.101 39.000 0.141 0.000 1.383 90 F HN 0.392 nan 8.300 nan 0.000 0.483 91 D N 1.226 121.710 120.400 0.141 0.000 2.441 91 D HA 0.271 4.911 4.640 0.000 0.000 0.231 91 D C 0.714 177.068 176.300 0.089 0.000 1.073 91 D CA -0.599 53.413 54.000 0.021 0.000 0.850 91 D CB 1.840 42.665 40.800 0.042 0.000 1.062 91 D HN 0.706 nan 8.370 nan 0.000 0.524 92 V N 2.159 122.064 119.914 -0.016 0.000 3.383 92 V HA -0.033 4.087 4.120 0.000 0.000 0.272 92 V C 1.207 177.331 176.094 0.051 0.000 1.181 92 V CA 1.790 64.124 62.300 0.056 0.000 1.171 92 V CB -1.371 30.447 31.823 -0.008 0.000 0.800 92 V HN 0.660 nan 8.190 nan 0.000 0.515 93 T N -3.606 110.974 114.554 0.043 0.000 3.069 93 T HA 0.295 4.645 4.350 0.000 0.000 0.252 93 T C 0.707 175.440 174.700 0.055 0.000 1.053 93 T CA 0.547 62.669 62.100 0.036 0.000 0.964 93 T CB 0.103 68.982 68.868 0.019 0.000 1.005 93 T HN 0.546 nan 8.240 nan 0.000 0.532 94 S N 0.411 116.165 115.700 0.089 0.000 2.620 94 S HA 0.396 4.866 4.470 0.000 0.000 0.244 94 S C 0.956 175.639 174.600 0.139 0.000 1.192 94 S CA -0.871 57.388 58.200 0.098 0.000 1.148 94 S CB 0.679 63.933 63.200 0.091 0.000 1.106 94 S HN 0.347 nan 8.310 nan 0.000 0.474 95 R N 2.016 122.584 120.500 0.113 0.000 2.117 95 R HA -0.111 4.229 4.340 0.000 0.000 0.243 95 R C 1.862 178.243 176.300 0.136 0.000 1.143 95 R CA 1.960 58.137 56.100 0.128 0.000 0.968 95 R CB -0.666 29.685 30.300 0.085 0.000 0.863 95 R HN 0.602 nan 8.270 nan 0.000 0.444 96 V N 0.904 120.879 119.914 0.101 0.000 2.392 96 V HA -0.278 3.842 4.120 0.000 0.000 0.249 96 V C 2.693 178.845 176.094 0.097 0.000 1.059 96 V CA 2.290 64.636 62.300 0.077 0.000 1.051 96 V CB -1.358 30.505 31.823 0.066 0.000 0.658 96 V HN 0.552 nan 8.190 nan 0.000 0.455 97 T N -1.542 113.107 114.554 0.159 0.000 2.788 97 T HA -0.310 4.041 4.350 0.000 0.000 0.268 97 T C 1.870 176.683 174.700 0.188 0.000 1.044 97 T CA 2.025 64.257 62.100 0.220 0.000 1.139 97 T CB -0.627 68.409 68.868 0.280 0.000 0.867 97 T HN 0.549 nan 8.240 nan 0.000 0.454 98 Y N 1.973 122.261 120.300 -0.020 0.000 2.395 98 Y HA 0.272 4.822 4.550 0.000 0.000 0.293 98 Y C 2.201 177.931 175.900 -0.285 0.000 1.123 98 Y CA 0.710 58.586 58.100 -0.373 0.000 1.227 98 Y CB -0.091 38.087 38.460 -0.468 0.000 1.012 98 Y HN 0.125 nan 8.280 nan 0.000 0.552 99 K N -0.007 120.277 120.400 -0.193 0.000 2.365 99 K HA -0.070 4.250 4.320 0.000 0.000 0.199 99 K C 1.059 177.491 176.600 -0.280 0.000 1.045 99 K CA 1.286 57.421 56.287 -0.253 0.000 0.962 99 K CB -0.173 32.278 32.500 -0.082 0.000 0.759 99 K HN 0.523 nan 8.250 nan 0.000 0.469 100 N N -0.156 118.415 118.700 -0.215 0.000 2.282 100 N HA -0.011 4.729 4.740 0.000 0.000 0.185 100 N C 1.358 176.736 175.510 -0.219 0.000 1.099 100 N CA -0.184 52.743 53.050 -0.206 0.000 0.878 100 N CB 0.570 38.984 38.487 -0.122 0.000 0.993 100 N HN -0.152 nan 8.380 nan 0.000 0.481 101 V N 2.362 122.129 119.914 -0.244 0.000 2.277 101 V HA -0.226 3.894 4.120 0.000 0.000 0.253 101 V C -0.823 174.996 176.094 -0.457 0.000 1.067 101 V CA 2.054 64.192 62.300 -0.271 0.000 1.047 101 V CB -1.299 30.154 31.823 -0.616 0.000 0.649 101 V HN 0.237 nan 8.190 nan 0.000 0.447 102 P HA -0.110 nan 4.420 nan 0.000 0.217 102 P C 1.245 178.484 177.300 -0.102 0.000 1.148 102 P CA 1.431 64.263 63.100 -0.448 0.000 0.828 102 P CB -0.161 31.372 31.700 -0.278 0.000 0.783 103 N N -1.487 117.091 118.700 -0.202 0.000 2.106 103 N HA -0.143 4.597 4.740 0.000 0.000 0.188 103 N C 1.719 177.130 175.510 -0.164 0.000 1.029 103 N CA 1.168 54.083 53.050 -0.226 0.000 0.848 103 N CB -1.086 37.165 38.487 -0.394 0.000 1.007 103 N HN 0.337 nan 8.380 nan 0.000 0.423 104 W N 0.829 122.121 121.300 -0.014 0.000 2.338 104 W HA -0.167 4.493 4.660 0.000 0.000 0.304 104 W C 2.532 179.063 176.519 0.019 0.000 1.212 104 W CA 1.197 58.553 57.345 0.018 0.000 1.264 104 W CB -0.614 28.849 29.460 0.005 0.000 1.142 104 W HN 0.352 nan 8.180 nan 0.000 0.512 105 H N 0.291 119.462 119.070 0.169 0.000 2.428 105 H HA -0.066 4.490 4.556 0.000 0.000 0.296 105 H C 2.406 177.812 175.328 0.130 0.000 1.062 105 H CA 1.966 58.107 56.048 0.156 0.000 1.350 105 H CB -0.141 29.783 29.762 0.271 0.000 1.403 105 H HN -0.051 nan 8.280 nan 0.000 0.533 106 R N 0.406 120.979 120.500 0.122 0.000 2.070 106 R HA -0.146 4.194 4.340 0.000 0.000 0.233 106 R C 1.347 177.650 176.300 0.005 0.000 1.137 106 R CA 2.053 58.181 56.100 0.046 0.000 0.945 106 R CB -0.259 30.080 30.300 0.064 0.000 0.845 106 R HN 0.396 nan 8.270 nan 0.000 0.430 107 D N 0.705 121.144 120.400 0.065 0.000 2.182 107 D HA -0.169 4.471 4.640 0.000 0.000 0.201 107 D C 1.813 178.213 176.300 0.167 0.000 0.986 107 D CA 0.889 54.981 54.000 0.154 0.000 0.847 107 D CB -0.109 40.861 40.800 0.284 0.000 0.942 107 D HN 0.216 nan 8.370 nan 0.000 0.467 108 L N 0.517 121.737 121.223 -0.006 0.000 2.131 108 L HA -0.070 4.270 4.340 0.000 0.000 0.206 108 L C 2.153 178.949 176.870 -0.124 0.000 1.087 108 L CA 1.041 55.771 54.840 -0.183 0.000 0.767 108 L CB -0.232 41.642 42.059 -0.308 0.000 0.917 108 L HN 0.022 nan 8.230 nan 0.000 0.441 109 V N -3.481 116.319 119.914 -0.191 0.000 3.406 109 V HA 0.042 4.162 4.120 0.000 0.000 0.263 109 V C 2.300 178.359 176.094 -0.059 0.000 1.172 109 V CA 0.804 63.009 62.300 -0.158 0.000 1.140 109 V CB -0.854 30.803 31.823 -0.276 0.000 0.784 109 V HN 0.399 nan 8.190 nan 0.000 0.467 110 R N 0.278 120.762 120.500 -0.027 0.000 2.189 110 R HA 0.102 4.442 4.340 0.000 0.000 0.218 110 R C 2.054 178.373 176.300 0.031 0.000 1.074 110 R CA 1.232 57.337 56.100 0.009 0.000 0.991 110 R CB -0.235 30.078 30.300 0.021 0.000 0.883 110 R HN 0.534 nan 8.270 nan 0.000 0.457 111 V N -0.194 119.754 119.914 0.057 0.000 2.492 111 V HA -0.045 4.075 4.120 0.000 0.000 0.241 111 V C 0.846 176.966 176.094 0.044 0.000 1.041 111 V CA 0.796 63.141 62.300 0.076 0.000 1.057 111 V CB 0.427 32.353 31.823 0.171 0.000 0.711 111 V HN 0.274 nan 8.190 nan 0.000 0.468 112 C N 0.976 120.288 119.300 0.021 0.000 2.357 112 C HA 0.419 4.879 4.460 0.000 0.000 0.300 112 C C 1.498 176.486 174.990 -0.003 0.000 1.074 112 C CA -0.764 58.258 59.018 0.008 0.000 1.566 112 C CB -0.268 27.471 27.740 -0.001 0.000 1.791 112 C HN 0.509 nan 8.230 nan 0.000 0.415 113 E N 1.461 121.665 120.200 0.005 0.000 2.338 113 E HA -0.074 4.276 4.350 0.000 0.000 0.197 113 E C 0.818 177.428 176.600 0.015 0.000 1.007 113 E CA 0.892 57.295 56.400 0.005 0.000 0.849 113 E CB 0.122 29.828 29.700 0.010 0.000 0.774 113 E HN 0.691 nan 8.360 nan 0.000 0.506 114 N N 0.235 118.947 118.700 0.020 0.000 2.664 114 N HA 0.164 4.904 4.740 0.000 0.000 0.268 114 N C -1.499 174.030 175.510 0.031 0.000 1.222 114 N CA -0.273 52.794 53.050 0.030 0.000 0.805 114 N CB 0.409 38.911 38.487 0.026 0.000 1.399 114 N HN 0.071 nan 8.380 nan 0.000 0.547 115 I N -0.625 119.970 120.570 0.043 0.000 2.865 115 I HA 0.697 4.867 4.170 0.000 0.000 0.302 115 I C -2.737 173.429 176.117 0.083 0.000 1.140 115 I CA -2.495 58.831 61.300 0.044 0.000 1.021 115 I CB 2.200 40.222 38.000 0.037 0.000 1.233 115 I HN 0.068 nan 8.210 nan 0.000 0.427 116 P HA 0.394 nan 4.420 nan 0.000 0.267 116 P C -0.972 176.491 177.300 0.273 0.000 1.205 116 P CA 0.323 63.542 63.100 0.198 0.000 0.765 116 P CB 0.459 32.159 31.700 -0.000 0.000 0.828 117 I N 2.539 123.309 120.570 0.333 0.000 2.545 117 I HA 0.392 4.562 4.170 0.000 0.000 0.292 117 I C -0.482 175.688 176.117 0.088 0.000 1.040 117 I CA -1.174 60.243 61.300 0.194 0.000 1.068 117 I CB 2.395 40.499 38.000 0.173 0.000 1.251 117 I HN -0.036 nan 8.210 nan 0.000 0.424 118 V N 5.723 125.636 119.914 -0.002 0.000 2.628 118 V HA 0.427 4.547 4.120 0.000 0.000 0.306 118 V C -0.549 175.506 176.094 -0.065 0.000 1.045 118 V CA -0.753 61.453 62.300 -0.158 0.000 0.905 118 V CB 2.329 34.049 31.823 -0.171 0.000 0.997 118 V HN 0.411 nan 8.190 nan 0.000 0.436 119 L N 4.630 125.833 121.223 -0.033 0.000 2.296 119 L HA 0.652 4.993 4.340 0.000 0.000 0.286 119 L C -0.562 176.352 176.870 0.074 0.000 1.023 119 L CA 0.199 55.125 54.840 0.143 0.000 0.812 119 L CB 0.977 43.227 42.059 0.318 0.000 1.223 119 L HN 0.791 nan 8.230 nan 0.000 0.421 120 C N 3.629 122.947 119.300 0.030 0.000 2.345 120 C HA 0.783 5.243 4.460 0.000 0.000 0.323 120 C C 0.642 175.371 174.990 -0.435 0.000 1.276 120 C CA -0.802 58.072 59.018 -0.239 0.000 1.543 120 C CB 0.857 28.377 27.740 -0.367 0.000 2.211 120 C HN 0.984 nan 8.230 nan 0.000 0.493 121 G N 3.135 111.595 108.800 -0.566 0.000 2.428 121 G HA2 0.419 4.379 3.960 0.000 0.000 0.320 121 G HA3 0.419 4.379 3.960 0.000 0.000 0.320 121 G C -0.547 174.068 174.900 -0.475 0.000 1.098 121 G CA 0.000 44.536 45.100 -0.941 0.000 0.984 121 G HN 0.704 nan 8.290 nan 0.000 0.444 122 N N 1.107 119.545 118.700 -0.437 0.000 2.476 122 N HA 0.409 5.149 4.740 0.000 0.000 0.276 122 N C 0.490 175.921 175.510 -0.131 0.000 1.204 122 N CA -0.657 52.266 53.050 -0.212 0.000 0.974 122 N CB 0.947 39.330 38.487 -0.174 0.000 1.204 122 N HN 0.342 nan 8.380 nan 0.000 0.543 123 K N -0.811 119.557 120.400 -0.054 0.000 3.379 123 K HA -0.123 4.197 4.320 0.000 0.000 0.300 123 K C 0.748 177.313 176.600 -0.059 0.000 1.302 123 K CA 0.857 57.123 56.287 -0.036 0.000 0.877 123 K CB -2.307 30.177 32.500 -0.027 0.000 1.343 123 K HN 0.395 nan 8.250 nan 0.000 0.488 124 V N -1.184 118.683 119.914 -0.079 0.000 3.078 124 V HA -0.209 3.911 4.120 0.000 0.000 0.265 124 V C 1.913 177.918 176.094 -0.148 0.000 1.122 124 V CA 1.907 64.134 62.300 -0.122 0.000 1.141 124 V CB -0.353 31.358 31.823 -0.185 0.000 0.735 124 V HN 0.453 nan 8.190 nan 0.000 0.498 125 D N 1.102 121.430 120.400 -0.120 0.000 2.183 125 D HA -0.090 4.550 4.640 0.000 0.000 0.203 125 D C 1.012 177.260 176.300 -0.086 0.000 0.969 125 D CA 0.413 54.342 54.000 -0.119 0.000 0.842 125 D CB -0.262 40.473 40.800 -0.109 0.000 0.957 125 D HN 0.543 nan 8.370 nan 0.000 0.484 126 I N 1.626 122.159 120.570 -0.062 0.000 2.668 126 I HA -0.059 4.112 4.170 0.000 0.000 0.285 126 I C 1.681 177.773 176.117 -0.043 0.000 1.168 126 I CA -0.120 61.156 61.300 -0.039 0.000 1.424 126 I CB 0.799 38.788 38.000 -0.020 0.000 1.377 126 I HN -0.157 nan 8.210 nan 0.000 0.560 127 K N 3.072 123.451 120.400 -0.035 0.000 2.057 127 K HA -0.153 4.167 4.320 0.000 0.000 0.207 127 K C 0.566 177.151 176.600 -0.026 0.000 1.049 127 K CA 1.119 57.386 56.287 -0.034 0.000 0.931 127 K CB -0.048 32.436 32.500 -0.027 0.000 0.714 127 K HN 0.529 nan 8.250 nan 0.000 0.440 128 D N 1.409 121.799 120.400 -0.016 0.000 2.517 128 D HA 0.010 4.650 4.640 0.000 0.000 0.220 128 D C -0.720 175.575 176.300 -0.008 0.000 1.158 128 D CA -0.038 53.956 54.000 -0.010 0.000 0.992 128 D CB -0.012 40.786 40.800 -0.003 0.000 1.058 128 D HN -0.012 nan 8.370 nan 0.000 0.516 129 R N 2.123 122.615 120.500 -0.013 0.000 2.410 129 R HA 0.225 4.565 4.340 0.000 0.000 0.288 129 R C 0.728 177.026 176.300 -0.002 0.000 1.051 129 R CA -0.427 55.667 56.100 -0.010 0.000 1.021 129 R CB 0.758 31.045 30.300 -0.021 0.000 1.032 129 R HN 0.049 nan 8.270 nan 0.000 0.481 130 K N 2.429 122.834 120.400 0.008 0.000 2.424 130 K HA 0.132 4.452 4.320 0.000 0.000 0.198 130 K C -0.004 176.600 176.600 0.008 0.000 1.190 130 K CA 0.291 56.586 56.287 0.012 0.000 0.935 130 K CB 0.735 33.250 32.500 0.026 0.000 1.087 130 K HN 0.329 nan 8.250 nan 0.000 0.524 131 V N 5.262 125.184 119.914 0.013 0.000 2.267 131 V HA 0.091 4.211 4.120 0.000 0.000 0.254 131 V C -0.057 176.010 176.094 -0.046 0.000 1.144 131 V CA -0.612 61.675 62.300 -0.022 0.000 0.992 131 V CB 0.102 31.939 31.823 0.025 0.000 1.199 131 V HN 0.049 nan 8.190 nan 0.000 0.493 132 K N 2.867 123.235 120.400 -0.054 0.000 2.436 132 K HA 0.214 4.535 4.320 0.000 0.000 0.275 132 K C 1.506 178.061 176.600 -0.075 0.000 0.999 132 K CA 0.386 56.644 56.287 -0.049 0.000 0.980 132 K CB 0.535 33.011 32.500 -0.040 0.000 0.919 132 K HN 0.517 nan 8.250 nan 0.000 0.484 133 A N 3.478 126.269 122.820 -0.048 0.000 2.032 133 A HA -0.278 4.042 4.320 0.000 0.000 0.221 133 A C 1.886 179.422 177.584 -0.081 0.000 1.165 133 A CA 2.184 54.189 52.037 -0.054 0.000 0.645 133 A CB -0.523 18.475 19.000 -0.002 0.000 0.807 133 A HN 0.828 nan 8.150 nan 0.000 0.453 134 K N -0.760 119.602 120.400 -0.063 0.000 2.280 134 K HA -0.027 4.293 4.320 0.000 0.000 0.202 134 K C 1.583 178.138 176.600 -0.076 0.000 1.047 134 K CA 1.862 58.116 56.287 -0.055 0.000 0.942 134 K CB -0.289 32.189 32.500 -0.037 0.000 0.739 134 K HN 0.244 nan 8.250 nan 0.000 0.457 135 S N 0.605 116.229 115.700 -0.127 0.000 2.486 135 S HA 0.213 4.683 4.470 0.000 0.000 0.220 135 S C 0.562 175.023 174.600 -0.232 0.000 1.011 135 S CA -0.215 57.894 58.200 -0.153 0.000 0.921 135 S CB -0.082 63.011 63.200 -0.179 0.000 0.785 135 S HN 0.183 nan 8.310 nan 0.000 0.517 136 I N 3.058 123.419 120.570 -0.348 0.000 2.471 136 I HA 0.054 4.224 4.170 0.000 0.000 0.294 136 I C 0.748 176.864 176.117 -0.003 0.000 1.123 136 I CA -0.068 61.007 61.300 -0.375 0.000 1.336 136 I CB 0.460 38.108 38.000 -0.587 0.000 1.430 136 I HN 0.058 nan 8.210 nan 0.000 0.533 137 V N 2.166 122.194 119.914 0.189 0.000 3.400 137 V HA 0.089 4.209 4.120 0.000 0.000 0.281 137 V C 1.401 177.505 176.094 0.016 0.000 1.617 137 V CA -0.105 62.231 62.300 0.061 0.000 1.044 137 V CB -0.776 31.038 31.823 -0.016 0.000 0.858 137 V HN 0.581 nan 8.190 nan 0.000 0.425 138 F N 4.008 124.008 119.950 0.084 0.000 2.115 138 F HA -0.253 4.274 4.527 0.000 0.000 0.300 138 F C 2.746 178.489 175.800 -0.095 0.000 1.092 138 F CA 2.856 60.824 58.000 -0.054 0.000 1.245 138 F CB -0.216 38.699 39.000 -0.142 0.000 0.995 138 F HN 0.554 nan 8.300 nan 0.000 0.481 139 H N -0.366 118.691 119.070 -0.021 0.000 2.387 139 H HA -0.140 4.417 4.556 0.000 0.000 0.299 139 H C 2.276 177.486 175.328 -0.197 0.000 1.099 139 H CA 1.557 57.541 56.048 -0.105 0.000 1.315 139 H CB -1.254 28.508 29.762 -0.001 0.000 1.380 139 H HN 0.185 nan 8.280 nan 0.000 0.513 140 R N 1.356 121.381 120.500 -0.790 0.000 2.179 140 R HA -0.188 4.152 4.340 0.000 0.000 0.238 140 R C 2.106 178.214 176.300 -0.321 0.000 1.119 140 R CA 2.790 58.572 56.100 -0.529 0.000 0.915 140 R CB -0.150 29.868 30.300 -0.471 0.000 0.870 140 R HN 0.442 nan 8.270 nan 0.000 0.432 141 K N 0.369 120.566 120.400 -0.339 0.000 2.551 141 K HA 0.065 4.385 4.320 0.000 0.000 0.192 141 K C 0.478 176.908 176.600 -0.283 0.000 1.027 141 K CA 0.852 56.978 56.287 -0.269 0.000 1.059 141 K CB 0.393 32.745 32.500 -0.248 0.000 0.831 141 K HN 0.014 nan 8.250 nan 0.000 0.508 142 K N 0.855 121.050 120.400 -0.342 0.000 2.413 142 K HA 0.180 4.500 4.320 0.000 0.000 0.204 142 K C -0.628 175.904 176.600 -0.112 0.000 1.041 142 K CA -0.146 55.972 56.287 -0.282 0.000 1.082 142 K CB -0.164 32.000 32.500 -0.561 0.000 0.871 142 K HN 0.325 nan 8.250 nan 0.000 0.535 143 N N 1.690 120.330 118.700 -0.100 0.000 2.714 143 N HA -0.207 4.533 4.740 0.000 0.000 0.253 143 N C -0.901 174.636 175.510 0.044 0.000 1.024 143 N CA 0.241 53.282 53.050 -0.016 0.000 0.726 143 N CB -1.264 37.231 38.487 0.015 0.000 0.908 143 N HN 0.147 nan 8.380 nan 0.000 0.542 144 L N -0.188 121.048 121.223 0.020 0.000 2.319 144 L HA 0.483 4.823 4.340 0.000 0.000 0.267 144 L C 0.447 177.259 176.870 -0.098 0.000 1.011 144 L CA -0.966 53.881 54.840 0.013 0.000 0.818 144 L CB 1.371 43.469 42.059 0.065 0.000 1.316 144 L HN 0.021 nan 8.230 nan 0.000 0.432 145 Q N 0.676 120.208 119.800 -0.448 0.000 2.259 145 Q HA 0.310 4.650 4.340 0.000 0.000 0.246 145 Q C -1.656 174.029 176.000 -0.525 0.000 0.920 145 Q CA -0.021 55.346 55.803 -0.726 0.000 0.895 145 Q CB 1.180 28.907 28.738 -1.685 0.000 1.220 145 Q HN 0.390 nan 8.270 nan 0.000 0.439 146 Y N 3.054 122.901 120.300 -0.756 0.000 2.485 146 Y HA 0.601 5.151 4.550 0.000 0.000 0.345 146 Y C -1.866 173.556 175.900 -0.797 0.000 0.998 146 Y CA -0.832 56.852 58.100 -0.694 0.000 1.059 146 Y CB 1.251 39.181 38.460 -0.882 0.000 1.234 146 Y HN 0.698 nan 8.280 nan 0.000 0.461 147 Y N 2.452 121.890 120.300 -1.437 0.000 2.513 147 Y HA 0.282 4.832 4.550 0.000 0.000 0.340 147 Y C -0.985 174.251 175.900 -1.106 0.000 1.055 147 Y CA -1.426 56.069 58.100 -1.009 0.000 1.020 147 Y CB 1.616 39.753 38.460 -0.538 0.000 1.301 147 Y HN 0.530 nan 8.280 nan 0.000 0.453 148 D N 3.688 123.912 120.400 -0.293 0.000 2.295 148 D HA 0.474 5.115 4.640 0.000 0.000 0.248 148 D C -0.384 176.000 176.300 0.140 0.000 1.154 148 D CA 0.187 54.181 54.000 -0.010 0.000 0.857 148 D CB 0.520 41.463 40.800 0.238 0.000 1.117 148 D HN 0.527 nan 8.370 nan 0.000 0.468 149 I N -1.319 119.284 120.570 0.056 0.000 3.145 149 I HA 0.735 4.905 4.170 0.000 0.000 0.313 149 I C -0.700 175.516 176.117 0.164 0.000 1.122 149 I CA -0.907 60.477 61.300 0.140 0.000 0.987 149 I CB 2.412 40.396 38.000 -0.027 0.000 1.236 149 I HN 0.139 nan 8.210 nan 0.000 0.453 150 S N 1.193 117.032 115.700 0.231 0.000 2.668 150 S HA 0.678 5.148 4.470 0.000 0.000 0.277 150 S C 0.294 175.016 174.600 0.204 0.000 1.170 150 S CA 0.027 58.316 58.200 0.147 0.000 0.994 150 S CB 1.702 64.951 63.200 0.083 0.000 1.051 150 S HN 0.955 nan 8.310 nan 0.000 0.484 151 A N 4.503 127.462 122.820 0.232 0.000 2.014 151 A HA 0.076 4.396 4.320 0.000 0.000 0.218 151 A C 1.878 179.423 177.584 -0.066 0.000 1.163 151 A CA 1.252 53.475 52.037 0.311 0.000 0.652 151 A CB -0.294 18.995 19.000 0.482 0.000 0.808 151 A HN 0.776 nan 8.150 nan 0.000 0.449 152 K N 0.129 120.342 120.400 -0.311 0.000 2.116 152 K HA -0.069 4.251 4.320 0.000 0.000 0.203 152 K C 1.795 178.083 176.600 -0.520 0.000 1.052 152 K CA 1.537 57.301 56.287 -0.872 0.000 0.952 152 K CB -0.030 32.028 32.500 -0.737 0.000 0.729 152 K HN 0.571 nan 8.250 nan 0.000 0.446 153 S N -1.180 114.358 115.700 -0.270 0.000 2.559 153 S HA 0.158 4.628 4.470 0.000 0.000 0.226 153 S C 0.126 174.640 174.600 -0.144 0.000 1.000 153 S CA -0.088 58.004 58.200 -0.180 0.000 0.948 153 S CB -0.124 63.020 63.200 -0.093 0.000 0.870 153 S HN 0.464 nan 8.310 nan 0.000 0.497 154 N N -0.164 118.427 118.700 -0.182 0.000 2.782 154 N HA -0.227 4.513 4.740 0.000 0.000 0.251 154 N C -0.806 174.741 175.510 0.062 0.000 1.101 154 N CA 0.509 53.426 53.050 -0.222 0.000 0.764 154 N CB -1.595 36.645 38.487 -0.411 0.000 1.122 154 N HN 0.689 nan 8.380 nan 0.000 0.561 155 Y N 2.126 122.431 120.300 0.009 0.000 2.605 155 Y HA 0.055 4.605 4.550 0.000 0.000 0.336 155 Y C 1.078 177.031 175.900 0.088 0.000 1.111 155 Y CA 0.759 58.878 58.100 0.032 0.000 1.422 155 Y CB -0.096 38.362 38.460 -0.002 0.000 1.193 155 Y HN 0.141 nan 8.280 nan 0.000 0.526 156 N N 4.682 123.108 118.700 -0.457 0.000 2.693 156 N HA -0.379 4.362 4.740 0.000 0.000 0.249 156 N C 0.921 176.419 175.510 -0.019 0.000 1.119 156 N CA 0.819 53.655 53.050 -0.356 0.000 0.717 156 N CB -1.149 37.003 38.487 -0.559 0.000 1.071 156 N HN 0.830 nan 8.380 nan 0.000 0.555 157 F N 1.150 121.092 119.950 -0.015 0.000 2.063 157 F HA -0.277 4.250 4.527 0.000 0.000 0.298 157 F C 2.130 178.144 175.800 0.357 0.000 1.105 157 F CA 1.876 59.976 58.000 0.167 0.000 1.215 157 F CB 0.124 39.144 39.000 0.033 0.000 0.972 157 F HN 0.210 nan 8.300 nan 0.000 0.483 158 E N -0.541 119.800 120.200 0.234 0.000 2.479 158 E HA -0.071 4.279 4.350 0.000 0.000 0.193 158 E C 1.798 178.465 176.600 0.111 0.000 1.049 158 E CA -0.164 56.400 56.400 0.273 0.000 0.870 158 E CB 0.118 30.050 29.700 0.387 0.000 0.944 158 E HN 0.369 nan 8.360 nan 0.000 0.492 159 K N 0.809 121.123 120.400 -0.143 0.000 2.044 159 K HA -0.132 4.188 4.320 0.000 0.000 0.210 159 K C -0.752 175.561 176.600 -0.479 0.000 1.049 159 K CA 1.320 57.296 56.287 -0.519 0.000 0.927 159 K CB -1.400 30.408 32.500 -1.153 0.000 0.713 159 K HN 0.139 nan 8.250 nan 0.000 0.443 160 P HA -0.114 nan 4.420 nan 0.000 0.219 160 P C 1.182 178.286 177.300 -0.328 0.000 1.146 160 P CA 1.231 64.141 63.100 -0.317 0.000 0.808 160 P CB -0.068 31.358 31.700 -0.457 0.000 0.779 161 F N -1.668 118.157 119.950 -0.208 0.000 2.262 161 F HA 0.029 4.557 4.527 0.000 0.000 0.292 161 F C 2.151 177.893 175.800 -0.095 0.000 1.081 161 F CA 0.428 58.235 58.000 -0.322 0.000 1.355 161 F CB -1.253 37.322 39.000 -0.709 0.000 1.069 161 F HN -0.205 nan 8.300 nan 0.000 0.506 162 L N -0.706 120.502 121.223 -0.025 0.000 2.079 162 L HA -0.214 4.126 4.340 0.000 0.000 0.210 162 L C 2.083 178.889 176.870 -0.106 0.000 1.081 162 L CA 1.752 56.369 54.840 -0.372 0.000 0.752 162 L CB -0.996 40.776 42.059 -0.478 0.000 0.896 162 L HN 0.353 nan 8.230 nan 0.000 0.433 163 W N -0.194 121.024 121.300 -0.136 0.000 2.378 163 W HA -0.179 4.481 4.660 0.000 0.000 0.313 163 W C 2.287 178.781 176.519 -0.041 0.000 1.197 163 W CA 1.988 59.305 57.345 -0.047 0.000 1.304 163 W CB -0.277 29.221 29.460 0.062 0.000 1.148 163 W HN 0.106 nan 8.180 nan 0.000 0.494 164 L N 0.520 121.807 121.223 0.107 0.000 2.042 164 L HA -0.220 4.120 4.340 0.000 0.000 0.210 164 L C 2.721 179.525 176.870 -0.110 0.000 1.076 164 L CA 1.507 56.311 54.840 -0.061 0.000 0.749 164 L CB -1.480 40.626 42.059 0.077 0.000 0.893 164 L HN 0.107 nan 8.230 nan 0.000 0.432 165 A N 0.241 123.103 122.820 0.070 0.000 1.877 165 A HA -0.225 4.095 4.320 0.000 0.000 0.216 165 A C 2.375 179.885 177.584 -0.124 0.000 1.186 165 A CA 1.646 53.705 52.037 0.037 0.000 0.620 165 A CB -0.555 18.559 19.000 0.189 0.000 0.822 165 A HN 0.318 nan 8.150 nan 0.000 0.443 166 R N -0.654 119.736 120.500 -0.183 0.000 2.139 166 R HA -0.129 4.211 4.340 0.000 0.000 0.243 166 R C 2.051 178.177 176.300 -0.290 0.000 1.145 166 R CA 1.482 57.449 56.100 -0.221 0.000 0.976 166 R CB -0.165 29.994 30.300 -0.235 0.000 0.866 166 R HN 0.340 nan 8.270 nan 0.000 0.449 167 K N 0.425 120.565 120.400 -0.433 0.000 2.098 167 K HA 0.006 4.326 4.320 0.000 0.000 0.203 167 K C 2.098 178.513 176.600 -0.308 0.000 1.051 167 K CA 0.890 56.906 56.287 -0.451 0.000 0.957 167 K CB 0.003 32.071 32.500 -0.719 0.000 0.738 167 K HN 0.169 nan 8.250 nan 0.000 0.447 168 L N 0.793 121.814 121.223 -0.337 0.000 2.131 168 L HA -0.062 4.278 4.340 0.000 0.000 0.206 168 L C 2.090 178.863 176.870 -0.163 0.000 1.087 168 L CA 0.527 55.145 54.840 -0.370 0.000 0.767 168 L CB -0.188 41.317 42.059 -0.922 0.000 0.917 168 L HN 0.034 nan 8.230 nan 0.000 0.441 169 I N -0.036 120.467 120.570 -0.113 0.000 2.761 169 I HA 0.036 4.206 4.170 0.000 0.000 0.261 169 I C 1.477 177.576 176.117 -0.030 0.000 1.198 169 I CA 0.997 62.292 61.300 -0.008 0.000 1.482 169 I CB -1.474 36.533 38.000 0.012 0.000 1.100 169 I HN 0.416 nan 8.210 nan 0.000 0.445 170 G N 2.412 111.164 108.800 -0.080 0.000 2.289 170 G HA2 -0.227 3.733 3.960 0.000 0.000 0.280 170 G HA3 -0.227 3.733 3.960 0.000 0.000 0.280 170 G C -0.071 174.795 174.900 -0.058 0.000 1.089 170 G CA 0.335 45.391 45.100 -0.073 0.000 0.939 170 G HN 0.475 nan 8.290 nan 0.000 0.499 171 D N -0.269 120.089 120.400 -0.071 0.000 2.479 171 D HA 0.374 5.015 4.640 0.000 0.000 0.246 171 D C -1.654 174.605 176.300 -0.069 0.000 1.336 171 D CA -1.559 52.410 54.000 -0.051 0.000 0.967 171 D CB 1.774 42.557 40.800 -0.028 0.000 1.275 171 D HN 0.028 nan 8.370 nan 0.000 0.577 172 P HA -0.005 nan 4.420 nan 0.000 0.220 172 P C 0.158 177.433 177.300 -0.042 0.000 1.148 172 P CA 0.968 64.035 63.100 -0.055 0.000 0.803 172 P CB 0.247 31.928 31.700 -0.032 0.000 0.782 173 N N -1.286 117.395 118.700 -0.032 0.000 2.251 173 N HA 0.113 4.853 4.740 0.000 0.000 0.217 173 N C -0.190 175.304 175.510 -0.027 0.000 1.124 173 N CA -0.379 52.657 53.050 -0.023 0.000 0.843 173 N CB -0.145 38.337 38.487 -0.009 0.000 1.024 173 N HN 0.016 nan 8.380 nan 0.000 0.501 174 L N 1.549 122.745 121.223 -0.045 0.000 2.453 174 L HA 0.123 4.463 4.340 0.000 0.000 0.272 174 L C 0.058 176.877 176.870 -0.084 0.000 1.182 174 L CA 0.686 55.500 54.840 -0.043 0.000 0.858 174 L CB 0.312 42.339 42.059 -0.053 0.000 1.120 174 L HN 0.113 nan 8.230 nan 0.000 0.474 175 E N 3.189 123.370 120.200 -0.033 0.000 2.369 175 E HA 0.375 4.725 4.350 0.000 0.000 0.270 175 E C -1.326 175.343 176.600 0.116 0.000 0.909 175 E CA -0.628 55.748 56.400 -0.040 0.000 0.775 175 E CB 1.758 31.471 29.700 0.023 0.000 1.270 175 E HN 0.221 nan 8.360 nan 0.000 0.445 176 F N 0.813 120.812 119.950 0.081 0.000 2.379 176 F HA 0.179 4.706 4.527 0.000 0.000 0.332 176 F C 1.359 177.225 175.800 0.110 0.000 1.096 176 F CA -0.751 57.321 58.000 0.119 0.000 1.105 176 F CB 1.053 40.139 39.000 0.143 0.000 1.189 176 F HN 0.266 nan 8.300 nan 0.000 0.515 177 V N -0.578 119.530 119.914 0.323 0.000 3.193 177 V HA 0.600 4.720 4.120 0.000 0.000 0.237 177 V C 0.615 176.797 176.094 0.147 0.000 1.447 177 V CA -0.105 62.311 62.300 0.193 0.000 1.227 177 V CB -0.402 31.510 31.823 0.148 0.000 1.040 177 V HN 1.334 nan 8.190 nan 0.000 0.458 178 A N 2.123 125.040 122.820 0.162 0.000 2.874 178 A HA -0.108 4.213 4.320 0.000 0.000 0.286 178 A C 0.126 177.717 177.584 0.012 0.000 1.410 178 A CA 1.011 53.114 52.037 0.111 0.000 0.730 178 A CB -2.339 16.711 19.000 0.084 0.000 1.077 178 A HN 1.767 nan 8.150 nan 0.000 0.439 179 M N -0.526 119.028 119.600 -0.077 0.000 2.634 179 M HA 0.576 5.057 4.480 0.000 0.000 0.211 179 M C -2.181 173.839 176.300 -0.468 0.000 1.019 179 M CA -1.698 53.494 55.300 -0.181 0.000 0.834 179 M CB -0.031 32.517 32.600 -0.087 0.000 1.376 179 M HN 0.153 nan 8.290 nan 0.000 0.465 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P CA 0.000 62.750 63.100 -0.584 0.000 0.800 180 P CB 0.000 31.580 31.700 -0.200 0.000 0.726