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 2ywi_1_B DATA FIRST_RESID 6 DATA SEQUENCE LGXPAVESNX FPLGKQAPPF ALTNVIDGNV VRLEDVKSDA ATVIXFICNH DATA SEQUENCE CPFVKHVQHE LVRLANDYXP KGVSFVAINS NDAEQYPEDS PENXKKVAEE DATA SEQUENCE LGYPFPYLYD ETQEVAKAYD AACTPDFYIF DRDLKCVYRG QLDDSRPNNG DATA SEQUENCE IPVTGESIRA ALDALLEGRP VPEKQKPSIG CSIKWKPSA 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.898 176.870 0.046 0.000 1.165 6 L CA 0.000 54.862 54.840 0.037 0.000 0.813 6 L CB 0.000 42.078 42.059 0.031 0.000 0.961 10 A N 0.597 123.417 122.820 0.000 0.000 2.332 10 A HA 0.658 4.978 4.320 -0.000 0.000 0.258 10 A C 0.420 177.936 177.584 -0.114 0.000 1.087 10 A CA 0.054 52.025 52.037 -0.109 0.000 0.802 10 A CB 0.390 19.250 19.000 -0.233 0.000 1.042 10 A HN 0.936 nan 8.150 nan 0.000 0.489 11 V N -0.816 119.005 119.914 -0.155 0.000 3.001 11 V HA 0.749 4.869 4.120 -0.000 0.000 0.314 11 V C -0.541 175.474 176.094 -0.131 0.000 1.099 11 V CA -0.863 61.378 62.300 -0.098 0.000 0.989 11 V CB 1.599 33.400 31.823 -0.038 0.000 1.040 11 V HN 0.948 nan 8.190 nan 0.000 0.434 12 E N 1.046 121.196 120.200 -0.084 0.000 2.232 12 E HA 0.531 4.881 4.350 -0.000 0.000 0.264 12 E C -0.393 176.172 176.600 -0.057 0.000 0.973 12 E CA -0.851 55.500 56.400 -0.082 0.000 0.849 12 E CB 1.807 31.470 29.700 -0.062 0.000 1.198 12 E HN 0.805 nan 8.360 nan 0.000 0.407 13 S N 1.044 116.706 115.700 -0.064 0.000 2.558 13 S HA -0.008 4.462 4.470 -0.000 0.000 0.287 13 S C 0.143 174.720 174.600 -0.039 0.000 1.321 13 S CA -0.016 58.145 58.200 -0.065 0.000 1.048 13 S CB 0.096 63.231 63.200 -0.107 0.000 0.844 13 S HN 0.376 nan 8.310 nan 0.000 0.512 17 P HA 0.198 nan 4.420 nan 0.000 0.263 17 P C -0.460 176.771 177.300 -0.115 0.000 1.195 17 P CA 0.195 63.147 63.100 -0.247 0.000 0.762 17 P CB 0.465 31.961 31.700 -0.340 0.000 0.799 18 L N 2.624 123.820 121.223 -0.045 0.000 2.485 18 L HA 0.178 4.518 4.340 -0.000 0.000 0.275 18 L C 1.772 178.649 176.870 0.011 0.000 1.207 18 L CA 0.988 55.831 54.840 0.005 0.000 0.855 18 L CB -0.351 41.702 42.059 -0.010 0.000 1.114 18 L HN 0.815 nan 8.230 nan 0.000 0.485 19 G N 2.033 110.871 108.800 0.065 0.000 2.241 19 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.244 19 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.244 19 G C 0.387 175.343 174.900 0.093 0.000 0.998 19 G CA 0.178 45.319 45.100 0.067 0.000 0.621 19 G HN 0.583 nan 8.290 nan 0.000 0.519 20 K N 0.909 121.364 120.400 0.091 0.000 2.326 20 K HA 0.462 4.782 4.320 -0.000 0.000 0.275 20 K C 0.642 177.441 176.600 0.333 0.000 1.018 20 K CA -0.343 56.002 56.287 0.097 0.000 0.962 20 K CB 0.485 32.859 32.500 -0.208 0.000 0.953 20 K HN 0.247 nan 8.250 nan 0.000 0.475 21 Q N 2.306 122.230 119.800 0.207 0.000 2.337 21 Q HA 0.185 4.525 4.340 -0.000 0.000 0.270 21 Q C -1.097 174.952 176.000 0.082 0.000 1.002 21 Q CA 0.082 55.972 55.803 0.145 0.000 0.888 21 Q CB 1.096 29.857 28.738 0.037 0.000 1.222 21 Q HN 0.613 nan 8.270 nan 0.000 0.400 22 A N 6.304 128.969 122.820 -0.258 0.000 2.522 22 A HA 0.342 4.662 4.320 -0.000 0.000 0.256 22 A C -2.188 175.105 177.584 -0.485 0.000 1.086 22 A CA -1.088 50.456 52.037 -0.821 0.000 0.763 22 A CB -0.400 17.735 19.000 -1.441 0.000 1.024 22 A HN 0.687 nan 8.150 nan 0.000 0.502 23 P HA 0.175 nan 4.420 nan 0.000 0.269 23 P C -2.298 174.970 177.300 -0.053 0.000 1.209 23 P CA -0.800 62.122 63.100 -0.297 0.000 0.776 23 P CB 0.139 31.622 31.700 -0.362 0.000 0.876 24 P HA 0.200 nan 4.420 nan 0.000 0.272 24 P C -1.074 176.302 177.300 0.127 0.000 1.240 24 P CA 0.282 63.350 63.100 -0.054 0.000 0.791 24 P CB 0.298 31.957 31.700 -0.068 0.000 0.978 25 F N -2.624 117.333 119.950 0.012 0.000 2.688 25 F HA 0.698 5.225 4.527 -0.000 0.000 0.308 25 F C -2.099 173.680 175.800 -0.034 0.000 1.117 25 F CA -1.632 56.368 58.000 0.001 0.000 0.976 25 F CB 0.736 39.734 39.000 -0.003 0.000 1.291 25 F HN 0.452 nan 8.300 nan 0.000 0.439 26 A N 4.381 127.346 122.820 0.242 0.000 2.569 26 A HA 0.790 5.110 4.320 -0.000 0.000 0.282 26 A C -1.914 175.724 177.584 0.090 0.000 1.165 26 A CA -0.478 51.633 52.037 0.123 0.000 0.747 26 A CB 0.509 19.525 19.000 0.026 0.000 1.215 26 A HN 0.836 nan 8.150 nan 0.000 0.431 27 L N 0.862 122.135 121.223 0.083 0.000 2.371 27 L HA 0.578 4.918 4.340 -0.000 0.000 0.262 27 L C 0.094 176.856 176.870 -0.180 0.000 1.006 27 L CA -0.868 53.900 54.840 -0.120 0.000 0.818 27 L CB 2.525 44.468 42.059 -0.194 0.000 1.354 27 L HN 0.512 nan 8.230 nan 0.000 0.415 28 T N 1.200 115.517 114.554 -0.395 0.000 2.851 28 T HA 0.092 4.441 4.350 -0.000 0.000 0.298 28 T C -0.018 174.571 174.700 -0.185 0.000 0.977 28 T CA -0.056 61.870 62.100 -0.291 0.000 1.126 28 T CB 0.249 68.920 68.868 -0.328 0.000 0.916 28 T HN 0.392 nan 8.240 nan 0.000 0.529 29 N N 2.759 121.445 118.700 -0.023 0.000 2.408 29 N HA 0.098 4.838 4.740 -0.000 0.000 0.257 29 N C 1.239 176.811 175.510 0.104 0.000 1.064 29 N CA -0.708 52.374 53.050 0.054 0.000 0.952 29 N CB 1.016 39.548 38.487 0.075 0.000 1.093 29 N HN 0.379 nan 8.380 nan 0.000 0.490 30 V N 2.955 122.951 119.914 0.136 0.000 2.913 30 V HA -0.084 4.036 4.120 -0.000 0.000 0.260 30 V C 1.834 177.990 176.094 0.105 0.000 1.098 30 V CA 1.197 63.574 62.300 0.127 0.000 1.121 30 V CB -0.807 31.057 31.823 0.067 0.000 0.714 30 V HN 0.649 nan 8.190 nan 0.000 0.487 31 I N 2.366 123.010 120.570 0.124 0.000 2.252 31 I HA -0.124 4.046 4.170 -0.000 0.000 0.245 31 I C 1.971 178.129 176.117 0.069 0.000 1.102 31 I CA 2.160 63.521 61.300 0.101 0.000 1.385 31 I CB -0.270 37.798 38.000 0.113 0.000 1.064 31 I HN 0.591 nan 8.210 nan 0.000 0.414 32 D N -1.266 119.176 120.400 0.069 0.000 2.525 32 D HA 0.142 4.782 4.640 -0.000 0.000 0.231 32 D C 1.318 177.649 176.300 0.051 0.000 1.216 32 D CA 0.562 54.593 54.000 0.052 0.000 0.813 32 D CB 0.322 41.149 40.800 0.046 0.000 1.108 32 D HN 0.258 nan 8.370 nan 0.000 0.524 33 G N 0.511 109.349 108.800 0.063 0.000 2.179 33 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.260 33 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.260 33 G C -0.044 174.884 174.900 0.048 0.000 0.977 33 G CA 0.080 45.219 45.100 0.064 0.000 0.641 33 G HN 0.488 nan 8.290 nan 0.000 0.533 34 N N -0.300 118.425 118.700 0.041 0.000 2.525 34 N HA 0.395 5.135 4.740 -0.000 0.000 0.271 34 N C 0.120 175.640 175.510 0.018 0.000 1.194 34 N CA -0.343 52.725 53.050 0.030 0.000 0.964 34 N CB 1.432 39.939 38.487 0.034 0.000 1.126 34 N HN 0.026 nan 8.380 nan 0.000 0.452 35 V N 2.822 122.741 119.914 0.008 0.000 2.432 35 V HA 0.144 4.264 4.120 -0.000 0.000 0.271 35 V C 0.192 176.297 176.094 0.019 0.000 1.046 35 V CA -0.345 61.952 62.300 -0.005 0.000 0.945 35 V CB 1.135 32.952 31.823 -0.010 0.000 0.992 35 V HN 0.317 nan 8.190 nan 0.000 0.471 36 V N 6.837 126.778 119.914 0.044 0.000 2.435 36 V HA 0.549 4.669 4.120 -0.000 0.000 0.290 36 V C 0.171 176.344 176.094 0.133 0.000 1.030 36 V CA -0.790 61.563 62.300 0.088 0.000 0.881 36 V CB 1.762 33.661 31.823 0.128 0.000 0.983 36 V HN 0.840 nan 8.190 nan 0.000 0.445 37 R N 2.334 122.840 120.500 0.010 0.000 2.787 37 R HA 0.444 4.784 4.340 -0.000 0.000 0.271 37 R C 0.801 176.810 176.300 -0.485 0.000 0.993 37 R CA -0.929 55.051 56.100 -0.201 0.000 0.993 37 R CB 1.316 31.515 30.300 -0.167 0.000 1.155 37 R HN 0.592 nan 8.270 nan 0.000 0.486 38 L N 1.785 122.317 121.223 -1.152 0.000 2.081 38 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 38 L C 1.297 177.921 176.870 -0.410 0.000 1.080 38 L CA 2.032 56.230 54.840 -1.070 0.000 0.754 38 L CB -0.272 41.179 42.059 -1.014 0.000 0.893 38 L HN 0.634 nan 8.230 nan 0.000 0.433 39 E N -0.167 119.850 120.200 -0.306 0.000 2.204 39 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 39 E C 1.799 178.338 176.600 -0.103 0.000 0.990 39 E CA 1.207 57.508 56.400 -0.165 0.000 0.821 39 E CB -0.326 29.295 29.700 -0.130 0.000 0.750 39 E HN 0.591 nan 8.360 nan 0.000 0.477 40 D N -0.559 119.783 120.400 -0.097 0.000 2.234 40 D HA -0.081 4.559 4.640 -0.000 0.000 0.205 40 D C 1.629 177.929 176.300 0.000 0.000 0.962 40 D CA 1.083 55.064 54.000 -0.032 0.000 0.855 40 D CB 0.270 41.064 40.800 -0.009 0.000 0.951 40 D HN 0.276 nan 8.370 nan 0.000 0.500 41 V N -1.733 118.179 119.914 -0.003 0.000 3.578 41 V HA 0.182 4.302 4.120 -0.000 0.000 0.290 41 V C 0.768 176.876 176.094 0.023 0.000 1.376 41 V CA -0.526 61.800 62.300 0.044 0.000 1.083 41 V CB -0.462 31.426 31.823 0.109 0.000 0.911 41 V HN -0.171 nan 8.190 nan 0.000 0.433 42 K N 2.147 122.538 120.400 -0.015 0.000 2.453 42 K HA 0.140 4.460 4.320 -0.000 0.000 0.280 42 K C 0.279 176.887 176.600 0.013 0.000 1.045 42 K CA 0.523 56.803 56.287 -0.012 0.000 1.059 42 K CB 0.328 32.806 32.500 -0.037 0.000 0.901 42 K HN 0.580 nan 8.250 nan 0.000 0.475 43 S N 3.070 118.786 115.700 0.026 0.000 2.651 43 S HA 0.150 4.620 4.470 -0.000 0.000 0.291 43 S C 0.086 174.706 174.600 0.032 0.000 1.141 43 S CA -0.718 57.502 58.200 0.032 0.000 1.027 43 S CB 1.279 64.498 63.200 0.031 0.000 1.043 43 S HN 0.650 nan 8.310 nan 0.000 0.530 44 D N 1.858 122.277 120.400 0.033 0.000 2.363 44 D HA 0.278 4.918 4.640 -0.000 0.000 0.220 44 D C 1.236 177.557 176.300 0.035 0.000 0.994 44 D CA 0.969 54.988 54.000 0.031 0.000 0.890 44 D CB 0.230 41.047 40.800 0.029 0.000 0.906 44 D HN 0.475 nan 8.370 nan 0.000 0.530 45 A N -0.352 122.491 122.820 0.038 0.000 1.921 45 A HA 0.752 5.072 4.320 -0.000 0.000 0.202 45 A C 0.522 178.126 177.584 0.033 0.000 1.721 45 A CA 0.534 52.594 52.037 0.038 0.000 1.025 45 A CB 0.651 19.678 19.000 0.045 0.000 1.060 45 A HN 0.132 nan 8.150 nan 0.000 0.535 46 A N -0.976 121.855 122.820 0.019 0.000 2.566 46 A HA 0.618 4.938 4.320 -0.000 0.000 0.297 46 A C -0.973 176.591 177.584 -0.033 0.000 1.059 46 A CA -0.130 51.906 52.037 -0.002 0.000 0.691 46 A CB 0.786 19.756 19.000 -0.051 0.000 1.282 46 A HN 0.185 nan 8.150 nan 0.000 0.401 47 T N 1.730 116.296 114.554 0.021 0.000 2.815 47 T HA 0.526 4.876 4.350 -0.000 0.000 0.289 47 T C -0.652 174.055 174.700 0.012 0.000 1.000 47 T CA -0.302 61.808 62.100 0.016 0.000 0.958 47 T CB 1.119 70.060 68.868 0.122 0.000 0.944 47 T HN 0.613 nan 8.240 nan 0.000 0.442 48 V N 5.765 125.545 119.914 -0.222 0.000 2.370 48 V HA 0.496 4.616 4.120 -0.000 0.000 0.279 48 V C 0.143 176.203 176.094 -0.058 0.000 1.029 48 V CA -0.567 61.615 62.300 -0.197 0.000 0.870 48 V CB 0.689 32.163 31.823 -0.582 0.000 0.984 48 V HN 0.780 nan 8.190 nan 0.000 0.451 52 I N 0.002 120.569 120.570 -0.005 0.000 3.516 52 I HA 0.986 5.156 4.170 -0.000 0.000 0.307 52 I C -0.801 175.378 176.117 0.104 0.000 1.157 52 I CA -0.967 60.343 61.300 0.017 0.000 0.983 52 I CB 2.320 40.309 38.000 -0.018 0.000 1.351 52 I HN 0.712 nan 8.210 nan 0.000 0.484 53 C N -1.034 118.348 119.300 0.137 0.000 3.276 53 C HA 0.553 5.013 4.460 -0.000 0.000 0.370 53 C C 0.143 175.264 174.990 0.218 0.000 1.624 53 C CA -0.561 58.553 59.018 0.160 0.000 1.179 53 C CB 1.142 28.904 27.740 0.038 0.000 1.909 53 C HN 0.873 nan 8.230 nan 0.000 0.434 54 N N -0.834 117.980 118.700 0.189 0.000 2.368 54 N HA 0.122 4.862 4.740 -0.000 0.000 0.178 54 N C -0.140 175.590 175.510 0.367 0.000 1.076 54 N CA 0.732 53.922 53.050 0.234 0.000 0.889 54 N CB -0.056 38.522 38.487 0.151 0.000 1.040 54 N HN 0.770 nan 8.380 nan 0.000 0.463 55 H N -0.433 118.689 119.070 0.087 0.000 2.348 55 H HA 0.369 4.925 4.556 -0.000 0.000 0.232 55 H C -0.891 174.478 175.328 0.068 0.000 1.419 55 H CA -0.476 55.618 56.048 0.078 0.000 1.416 55 H CB 0.832 30.649 29.762 0.091 0.000 1.510 55 H HN 0.010 nan 8.280 nan 0.000 0.507 56 C N 3.361 122.766 119.300 0.176 0.000 2.551 56 C HA 0.280 4.740 4.460 -0.000 0.000 0.332 56 C C -1.541 173.525 174.990 0.127 0.000 1.139 56 C CA -2.036 57.074 59.018 0.154 0.000 1.328 56 C CB 1.643 29.479 27.740 0.160 0.000 1.903 56 C HN 0.444 nan 8.230 nan 0.000 0.459 57 P HA -0.066 nan 4.420 nan 0.000 0.220 57 P C 1.241 178.466 177.300 -0.124 0.000 1.148 57 P CA 1.519 64.564 63.100 -0.091 0.000 0.803 57 P CB 0.014 31.568 31.700 -0.243 0.000 0.782 58 F N -0.399 119.593 119.950 0.069 0.000 2.325 58 F HA -0.077 4.450 4.527 -0.000 0.000 0.299 58 F C 2.510 178.404 175.800 0.156 0.000 1.090 58 F CA 0.807 58.862 58.000 0.091 0.000 1.392 58 F CB -1.150 37.881 39.000 0.051 0.000 1.053 58 F HN -0.273 nan 8.300 nan 0.000 0.521 59 V N -0.272 119.811 119.914 0.282 0.000 2.407 59 V HA -0.175 3.945 4.120 -0.000 0.000 0.245 59 V C 2.384 178.604 176.094 0.209 0.000 1.041 59 V CA 1.294 63.730 62.300 0.226 0.000 1.040 59 V CB -0.408 31.522 31.823 0.179 0.000 0.671 59 V HN 0.133 nan 8.190 nan 0.000 0.455 60 K N -0.148 120.352 120.400 0.167 0.000 2.152 60 K HA -0.231 4.089 4.320 -0.000 0.000 0.206 60 K C 2.075 178.759 176.600 0.140 0.000 1.048 60 K CA 1.697 58.062 56.287 0.129 0.000 0.933 60 K CB -0.613 31.930 32.500 0.072 0.000 0.721 60 K HN 0.618 nan 8.250 nan 0.000 0.447 61 H N 0.536 119.645 119.070 0.064 0.000 2.421 61 H HA -0.076 4.480 4.556 0.000 0.000 0.298 61 H C 1.577 176.973 175.328 0.113 0.000 1.087 61 H CA 1.805 57.890 56.048 0.062 0.000 1.330 61 H CB 0.306 30.094 29.762 0.044 0.000 1.388 61 H HN 0.030 nan 8.280 nan 0.000 0.526 62 V N -2.567 117.444 119.914 0.162 0.000 3.661 62 V HA 0.091 4.211 4.120 -0.000 0.000 0.271 62 V C 1.794 177.985 176.094 0.161 0.000 1.315 62 V CA 0.388 62.770 62.300 0.138 0.000 1.072 62 V CB 0.151 32.138 31.823 0.272 0.000 0.830 62 V HN 0.297 nan 8.190 nan 0.000 0.443 63 Q N 0.740 120.654 119.800 0.190 0.000 2.118 63 Q HA -0.341 3.999 4.340 -0.000 0.000 0.211 63 Q C 2.199 178.338 176.000 0.232 0.000 0.998 63 Q CA 2.742 58.691 55.803 0.244 0.000 0.872 63 Q CB -0.531 28.347 28.738 0.234 0.000 0.925 63 Q HN 0.887 nan 8.270 nan 0.000 0.414 64 H N 0.340 119.456 119.070 0.077 0.000 2.353 64 H HA -0.139 4.417 4.556 -0.000 0.000 0.300 64 H C 1.920 177.272 175.328 0.039 0.000 1.090 64 H CA 1.868 57.942 56.048 0.043 0.000 1.327 64 H CB 0.109 29.870 29.762 -0.001 0.000 1.383 64 H HN 0.175 nan 8.280 nan 0.000 0.508 65 E N 0.306 120.516 120.200 0.018 0.000 2.152 65 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 65 E C 2.239 178.817 176.600 -0.038 0.000 0.983 65 E CA 0.876 57.247 56.400 -0.049 0.000 0.818 65 E CB -0.404 29.289 29.700 -0.012 0.000 0.758 65 E HN 0.601 nan 8.360 nan 0.000 0.467 66 L N -0.467 120.781 121.223 0.042 0.000 2.079 66 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 66 L C 2.334 179.243 176.870 0.064 0.000 1.081 66 L CA 0.996 55.878 54.840 0.070 0.000 0.752 66 L CB -0.501 41.648 42.059 0.149 0.000 0.896 66 L HN 0.107 nan 8.230 nan 0.000 0.433 67 V N -0.245 119.694 119.914 0.041 0.000 2.323 67 V HA -0.240 3.880 4.120 -0.000 0.000 0.244 67 V C 2.666 178.685 176.094 -0.124 0.000 1.041 67 V CA 1.723 64.003 62.300 -0.032 0.000 1.025 67 V CB -0.605 31.186 31.823 -0.052 0.000 0.656 67 V HN 0.449 nan 8.190 nan 0.000 0.451 68 R N -0.141 120.249 120.500 -0.184 0.000 2.081 68 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 68 R C 2.310 178.560 176.300 -0.082 0.000 1.131 68 R CA 1.939 57.944 56.100 -0.158 0.000 0.960 68 R CB -0.395 29.790 30.300 -0.191 0.000 0.856 68 R HN 0.429 nan 8.270 nan 0.000 0.436 69 L N 0.779 121.959 121.223 -0.073 0.000 1.994 69 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 69 L C 2.364 179.164 176.870 -0.115 0.000 1.071 69 L CA 2.270 57.103 54.840 -0.012 0.000 0.745 69 L CB -0.698 41.334 42.059 -0.045 0.000 0.892 69 L HN 0.275 nan 8.230 nan 0.000 0.431 70 A N -0.568 121.989 122.820 -0.439 0.000 1.933 70 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 70 A C 2.049 179.485 177.584 -0.247 0.000 1.175 70 A CA 1.854 53.425 52.037 -0.776 0.000 0.628 70 A CB -0.787 17.881 19.000 -0.553 0.000 0.814 70 A HN 0.620 nan 8.150 nan 0.000 0.444 71 N N 0.350 118.967 118.700 -0.139 0.000 2.309 71 N HA -0.095 4.645 4.740 -0.000 0.000 0.182 71 N C 0.864 176.343 175.510 -0.052 0.000 1.018 71 N CA 1.298 54.302 53.050 -0.076 0.000 0.876 71 N CB -0.294 38.146 38.487 -0.078 0.000 0.972 71 N HN 0.439 nan 8.380 nan 0.000 0.434 72 D N -0.597 119.782 120.400 -0.035 0.000 2.162 72 D HA -0.015 4.625 4.640 -0.000 0.000 0.203 72 D C 0.384 176.550 176.300 -0.224 0.000 0.967 72 D CA 0.864 54.794 54.000 -0.116 0.000 0.840 72 D CB 0.123 40.873 40.800 -0.084 0.000 0.972 72 D HN 0.202 nan 8.370 nan 0.000 0.482 76 K N 0.457 120.887 120.400 0.050 0.000 2.444 76 K HA 0.447 4.767 4.320 -0.000 0.000 0.193 76 K C 1.019 177.671 176.600 0.088 0.000 1.024 76 K CA 0.838 57.156 56.287 0.050 0.000 1.077 76 K CB 0.149 32.669 32.500 0.035 0.000 0.833 76 K HN 0.298 nan 8.250 nan 0.000 0.517 77 G N 0.824 109.689 108.800 0.108 0.000 2.179 77 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.220 77 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.220 77 G C 0.071 175.038 174.900 0.112 0.000 0.990 77 G CA -0.286 44.873 45.100 0.098 0.000 0.646 77 G HN 0.088 nan 8.290 nan 0.000 0.517 78 V N 1.669 121.682 119.914 0.165 0.000 2.530 78 V HA 0.573 4.693 4.120 -0.000 0.000 0.282 78 V C 0.840 177.008 176.094 0.123 0.000 1.048 78 V CA 0.127 62.490 62.300 0.104 0.000 0.997 78 V CB 1.599 33.498 31.823 0.125 0.000 0.987 78 V HN 0.338 nan 8.190 nan 0.000 0.477 79 S N 4.357 120.049 115.700 -0.013 0.000 2.541 79 S HA 0.738 5.208 4.470 -0.000 0.000 0.283 79 S C -0.745 173.779 174.600 -0.127 0.000 1.196 79 S CA -0.230 58.004 58.200 0.056 0.000 1.062 79 S CB 0.704 63.936 63.200 0.052 0.000 1.009 79 S HN 0.456 nan 8.310 nan 0.000 0.502 80 F N 1.169 121.153 119.950 0.057 0.000 2.551 80 F HA 0.649 5.176 4.527 -0.000 0.000 0.316 80 F C -0.430 175.325 175.800 -0.075 0.000 1.089 80 F CA -0.744 57.228 58.000 -0.047 0.000 0.915 80 F CB 1.930 40.886 39.000 -0.075 0.000 1.186 80 F HN 0.185 nan 8.300 nan 0.000 0.456 81 V N 2.174 122.051 119.914 -0.061 0.000 2.733 81 V HA 0.776 4.896 4.120 -0.000 0.000 0.306 81 V C -0.819 175.075 176.094 -0.333 0.000 1.084 81 V CA -0.979 61.249 62.300 -0.120 0.000 0.905 81 V CB 1.706 33.470 31.823 -0.099 0.000 1.010 81 V HN 0.894 nan 8.190 nan 0.000 0.424 82 A N 5.660 128.311 122.820 -0.281 0.000 2.317 82 A HA 0.960 5.280 4.320 -0.000 0.000 0.327 82 A C -0.830 176.660 177.584 -0.157 0.000 1.178 82 A CA -0.514 51.335 52.037 -0.313 0.000 0.817 82 A CB 0.814 19.612 19.000 -0.336 0.000 1.189 82 A HN 0.777 nan 8.150 nan 0.000 0.489 83 I N 2.301 122.666 120.570 -0.341 0.000 2.498 83 I HA 0.298 4.468 4.170 -0.000 0.000 0.290 83 I C -0.629 175.406 176.117 -0.138 0.000 1.032 83 I CA -0.734 60.341 61.300 -0.375 0.000 1.073 83 I CB 2.183 39.630 38.000 -0.921 0.000 1.251 83 I HN 0.633 nan 8.210 nan 0.000 0.426 84 N N 3.612 122.287 118.700 -0.041 0.000 2.476 84 N HA 0.300 5.040 4.740 -0.000 0.000 0.257 84 N C -0.300 175.203 175.510 -0.013 0.000 0.970 84 N CA -0.180 52.874 53.050 0.008 0.000 0.938 84 N CB 1.722 40.168 38.487 -0.069 0.000 1.144 84 N HN 0.501 nan 8.380 nan 0.000 0.500 85 S N 1.650 117.351 115.700 0.002 0.000 2.539 85 S HA 0.179 4.649 4.470 -0.000 0.000 0.221 85 S C 0.177 174.718 174.600 -0.098 0.000 0.987 85 S CA -0.489 57.698 58.200 -0.021 0.000 0.929 85 S CB -0.011 63.183 63.200 -0.010 0.000 0.832 85 S HN 0.551 nan 8.310 nan 0.000 0.492 86 N N 3.456 122.084 118.700 -0.120 0.000 2.454 86 N HA 0.024 4.764 4.740 -0.000 0.000 0.254 86 N C -0.456 175.035 175.510 -0.032 0.000 1.228 86 N CA 0.185 53.149 53.050 -0.144 0.000 0.900 86 N CB 0.192 38.574 38.487 -0.176 0.000 1.089 86 N HN 0.126 nan 8.380 nan 0.000 0.449 87 D N 1.354 121.769 120.400 0.026 0.000 2.349 87 D HA 0.068 4.708 4.640 -0.000 0.000 0.266 87 D C 0.637 177.005 176.300 0.114 0.000 1.293 87 D CA -0.171 53.882 54.000 0.088 0.000 0.926 87 D CB 0.347 41.226 40.800 0.131 0.000 1.090 87 D HN 0.512 nan 8.370 nan 0.000 0.502 88 A N 4.729 127.574 122.820 0.042 0.000 2.178 88 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 88 A C 1.835 179.420 177.584 0.001 0.000 1.157 88 A CA 0.843 52.886 52.037 0.011 0.000 0.689 88 A CB -0.097 18.867 19.000 -0.059 0.000 0.787 88 A HN 0.532 nan 8.150 nan 0.000 0.465 89 E N -0.089 120.116 120.200 0.007 0.000 2.170 89 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 89 E C 1.991 178.558 176.600 -0.054 0.000 0.981 89 E CA 1.006 57.394 56.400 -0.019 0.000 0.830 89 E CB -0.282 29.414 29.700 -0.006 0.000 0.775 89 E HN 0.808 nan 8.360 nan 0.000 0.470 90 Q N -0.747 119.026 119.800 -0.045 0.000 2.212 90 Q HA -0.008 4.331 4.340 -0.000 0.000 0.199 90 Q C -0.030 175.629 176.000 -0.568 0.000 0.950 90 Q CA 0.655 56.315 55.803 -0.239 0.000 0.863 90 Q CB 0.335 29.005 28.738 -0.113 0.000 0.944 90 Q HN 0.243 nan 8.270 nan 0.000 0.465 91 Y N -0.758 119.524 120.300 -0.029 0.000 2.681 91 Y HA 0.260 4.810 4.550 -0.000 0.000 0.347 91 Y C -2.011 173.843 175.900 -0.075 0.000 1.029 91 Y CA -2.296 55.778 58.100 -0.042 0.000 1.279 91 Y CB 1.409 39.845 38.460 -0.040 0.000 1.096 91 Y HN 0.020 nan 8.280 nan 0.000 0.580 92 P HA -0.237 nan 4.420 nan 0.000 0.218 92 P C 1.391 178.644 177.300 -0.078 0.000 1.146 92 P CA 1.564 64.636 63.100 -0.046 0.000 0.813 92 P CB 0.377 32.046 31.700 -0.051 0.000 0.778 93 E N -0.627 119.496 120.200 -0.128 0.000 2.338 93 E HA -0.162 4.188 4.350 -0.000 0.000 0.197 93 E C 0.462 176.958 176.600 -0.172 0.000 1.007 93 E CA 1.106 57.341 56.400 -0.276 0.000 0.849 93 E CB -0.765 28.439 29.700 -0.826 0.000 0.774 93 E HN 0.281 nan 8.360 nan 0.000 0.506 94 D N 1.695 122.042 120.400 -0.089 0.000 2.342 94 D HA 0.026 4.666 4.640 -0.000 0.000 0.221 94 D C 0.342 176.578 176.300 -0.106 0.000 1.101 94 D CA 0.166 54.125 54.000 -0.068 0.000 0.837 94 D CB 0.411 41.192 40.800 -0.031 0.000 0.938 94 D HN 0.188 nan 8.370 nan 0.000 0.508 95 S N 0.537 116.167 115.700 -0.116 0.000 2.584 95 S HA 0.140 4.610 4.470 -0.000 0.000 0.270 95 S C -1.639 172.828 174.600 -0.222 0.000 1.346 95 S CA -0.840 57.261 58.200 -0.164 0.000 1.018 95 S CB 1.676 64.796 63.200 -0.132 0.000 0.899 95 S HN -0.212 nan 8.310 nan 0.000 0.542 96 P HA -0.077 nan 4.420 nan 0.000 0.218 96 P C 1.417 178.605 177.300 -0.187 0.000 1.148 96 P CA 1.163 64.044 63.100 -0.366 0.000 0.822 96 P CB 0.060 31.367 31.700 -0.656 0.000 0.784 97 E N -0.751 119.358 120.200 -0.152 0.000 2.077 97 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 97 E C 0.745 177.310 176.600 -0.057 0.000 0.989 97 E CA 0.659 57.008 56.400 -0.085 0.000 0.800 97 E CB -0.079 29.577 29.700 -0.074 0.000 0.746 97 E HN 0.213 nan 8.360 nan 0.000 0.452 101 K N 1.163 121.579 120.400 0.027 0.000 2.057 101 K HA -0.035 4.285 4.320 -0.000 0.000 0.207 101 K C 1.834 178.430 176.600 -0.007 0.000 1.049 101 K CA 1.753 58.044 56.287 0.007 0.000 0.931 101 K CB 0.027 32.529 32.500 0.004 0.000 0.714 101 K HN -0.020 nan 8.250 nan 0.000 0.440 102 V N 1.472 121.399 119.914 0.021 0.000 2.343 102 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 102 V C 2.366 178.335 176.094 -0.209 0.000 1.051 102 V CA 2.036 64.314 62.300 -0.035 0.000 1.036 102 V CB -0.697 31.171 31.823 0.075 0.000 0.654 102 V HN 0.370 nan 8.190 nan 0.000 0.451 103 A N -0.244 122.519 122.820 -0.094 0.000 1.908 103 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 103 A C 2.172 179.625 177.584 -0.217 0.000 1.181 103 A CA 2.016 53.928 52.037 -0.208 0.000 0.627 103 A CB -0.459 18.644 19.000 0.173 0.000 0.818 103 A HN 0.646 nan 8.150 nan 0.000 0.445 104 E N -0.755 119.384 120.200 -0.102 0.000 2.072 104 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 104 E C 2.087 178.620 176.600 -0.112 0.000 0.985 104 E CA 1.118 57.468 56.400 -0.084 0.000 0.801 104 E CB -0.172 29.504 29.700 -0.040 0.000 0.750 104 E HN 0.825 nan 8.360 nan 0.000 0.452 105 E N 0.958 121.085 120.200 -0.121 0.000 2.077 105 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 105 E C 1.914 178.427 176.600 -0.145 0.000 0.989 105 E CA 0.880 57.215 56.400 -0.109 0.000 0.800 105 E CB 0.075 29.723 29.700 -0.086 0.000 0.746 105 E HN 0.223 nan 8.360 nan 0.000 0.452 106 L N -0.673 120.393 121.223 -0.262 0.000 2.529 106 L HA 0.217 4.557 4.340 -0.000 0.000 0.223 106 L C 1.252 177.982 176.870 -0.232 0.000 1.113 106 L CA 0.312 54.984 54.840 -0.279 0.000 0.861 106 L CB 0.145 41.897 42.059 -0.512 0.000 1.012 106 L HN 0.365 nan 8.230 nan 0.000 0.461 107 G N -0.239 108.419 108.800 -0.236 0.000 2.298 107 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.287 107 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.287 107 G C -0.222 174.583 174.900 -0.158 0.000 1.075 107 G CA -0.461 44.545 45.100 -0.157 0.000 0.960 107 G HN 0.117 nan 8.290 nan 0.000 0.502 108 Y N -0.128 119.972 120.300 -0.333 0.000 2.650 108 Y HA 0.223 4.773 4.550 -0.000 0.000 0.331 108 Y C -0.206 175.280 175.900 -0.691 0.000 1.165 108 Y CA -1.219 56.453 58.100 -0.714 0.000 1.473 108 Y CB 0.736 38.720 38.460 -0.793 0.000 1.224 108 Y HN 0.204 nan 8.280 nan 0.000 0.533 109 P HA 0.018 nan 4.420 nan 0.000 0.255 109 P C -0.630 176.541 177.300 -0.216 0.000 1.248 109 P CA 0.408 63.316 63.100 -0.321 0.000 0.807 109 P CB 0.082 31.661 31.700 -0.202 0.000 1.150 110 F N -0.014 119.943 119.950 0.011 0.000 2.575 110 F HA 0.803 5.330 4.527 -0.000 0.000 0.330 110 F C -2.640 173.192 175.800 0.053 0.000 1.056 110 F CA -4.030 53.989 58.000 0.031 0.000 0.964 110 F CB -0.806 38.203 39.000 0.016 0.000 1.258 110 F HN -0.353 nan 8.300 nan 0.000 0.484 111 P HA 0.027 nan 4.420 nan 0.000 0.272 111 P C -1.546 175.976 177.300 0.370 0.000 1.223 111 P CA 0.203 63.465 63.100 0.269 0.000 0.784 111 P CB 0.785 32.596 31.700 0.184 0.000 0.923 112 Y N 2.965 123.358 120.300 0.155 0.000 2.555 112 Y HA 0.374 4.924 4.550 -0.000 0.000 0.326 112 Y C -0.644 175.294 175.900 0.063 0.000 0.984 112 Y CA -1.564 56.617 58.100 0.134 0.000 1.298 112 Y CB 0.126 38.720 38.460 0.223 0.000 1.094 112 Y HN 0.167 nan 8.280 nan 0.000 0.500 113 L N 6.621 127.897 121.223 0.089 0.000 2.334 113 L HA 0.393 4.733 4.340 -0.000 0.000 0.277 113 L C -0.721 176.062 176.870 -0.144 0.000 1.075 113 L CA -1.372 53.407 54.840 -0.102 0.000 0.804 113 L CB 0.894 42.823 42.059 -0.217 0.000 1.174 113 L HN 0.544 nan 8.230 nan 0.000 0.438 114 Y N -0.871 119.317 120.300 -0.186 0.000 2.331 114 Y HA 0.482 5.032 4.550 -0.000 0.000 0.338 114 Y C -0.603 175.231 175.900 -0.110 0.000 0.992 114 Y CA -1.524 56.468 58.100 -0.179 0.000 1.121 114 Y CB 1.003 39.359 38.460 -0.173 0.000 1.184 114 Y HN 0.499 nan 8.280 nan 0.000 0.469 115 D N 4.020 124.435 120.400 0.024 0.000 2.540 115 D HA 0.068 4.708 4.640 -0.000 0.000 0.251 115 D C 0.912 177.275 176.300 0.105 0.000 1.159 115 D CA -0.118 53.890 54.000 0.012 0.000 0.974 115 D CB 0.464 41.268 40.800 0.008 0.000 0.996 115 D HN 0.777 nan 8.370 nan 0.000 0.512 116 E N 1.341 121.649 120.200 0.180 0.000 2.085 116 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 116 E C 1.490 178.163 176.600 0.121 0.000 0.994 116 E CA 1.635 58.141 56.400 0.176 0.000 0.801 116 E CB -0.032 29.806 29.700 0.231 0.000 0.743 116 E HN 0.586 nan 8.360 nan 0.000 0.453 117 T N -2.106 112.514 114.554 0.110 0.000 2.995 117 T HA -0.086 4.264 4.350 -0.000 0.000 0.269 117 T C 0.991 175.775 174.700 0.139 0.000 1.091 117 T CA 1.114 63.279 62.100 0.109 0.000 1.128 117 T CB -0.117 68.806 68.868 0.091 0.000 0.891 117 T HN 0.317 nan 8.240 nan 0.000 0.492 118 Q N -0.375 119.513 119.800 0.147 0.000 2.374 118 Q HA -0.272 4.068 4.340 -0.000 0.000 0.218 118 Q C 1.073 177.214 176.000 0.236 0.000 0.691 118 Q CA 1.236 57.163 55.803 0.206 0.000 1.340 118 Q CB -1.890 27.027 28.738 0.299 0.000 1.498 118 Q HN 0.827 nan 8.270 nan 0.000 0.739 119 E N 0.916 121.218 120.200 0.170 0.000 2.153 119 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 119 E C 1.541 178.253 176.600 0.187 0.000 0.988 119 E CA 1.574 58.066 56.400 0.153 0.000 0.811 119 E CB 0.188 29.957 29.700 0.115 0.000 0.746 119 E HN 0.367 nan 8.360 nan 0.000 0.466 120 V N 1.072 121.108 119.914 0.202 0.000 2.379 120 V HA -0.172 3.948 4.120 -0.000 0.000 0.245 120 V C 2.482 178.775 176.094 0.332 0.000 1.044 120 V CA 1.559 64.024 62.300 0.276 0.000 1.036 120 V CB -0.668 31.263 31.823 0.180 0.000 0.664 120 V HN 0.422 nan 8.190 nan 0.000 0.453 121 A N 0.045 123.020 122.820 0.258 0.000 1.908 121 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 121 A C 2.300 179.988 177.584 0.175 0.000 1.181 121 A CA 2.009 54.073 52.037 0.046 0.000 0.627 121 A CB -0.448 18.571 19.000 0.031 0.000 0.818 121 A HN 0.531 nan 8.150 nan 0.000 0.445 122 K N -0.413 120.155 120.400 0.279 0.000 2.097 122 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 122 K C 2.265 178.951 176.600 0.143 0.000 1.049 122 K CA 1.116 57.501 56.287 0.163 0.000 0.933 122 K CB -0.316 32.232 32.500 0.081 0.000 0.717 122 K HN 0.453 nan 8.250 nan 0.000 0.442 123 A N 0.320 123.249 122.820 0.181 0.000 1.969 123 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 123 A C 1.595 179.259 177.584 0.133 0.000 1.169 123 A CA 1.130 53.257 52.037 0.150 0.000 0.635 123 A CB -0.515 18.573 19.000 0.146 0.000 0.810 123 A HN 0.317 nan 8.150 nan 0.000 0.445 124 Y N -1.198 119.106 120.300 0.007 0.000 2.490 124 Y HA 0.103 4.653 4.550 -0.000 0.000 0.281 124 Y C 0.700 176.633 175.900 0.055 0.000 1.174 124 Y CA 0.365 58.350 58.100 -0.191 0.000 1.295 124 Y CB 0.318 38.504 38.460 -0.455 0.000 1.062 124 Y HN 0.436 nan 8.280 nan 0.000 0.522 125 D N 0.257 120.801 120.400 0.240 0.000 2.772 125 D HA -0.191 4.449 4.640 -0.000 0.000 0.233 125 D C 0.059 176.477 176.300 0.197 0.000 1.143 125 D CA 0.511 54.649 54.000 0.230 0.000 0.700 125 D CB -0.969 40.015 40.800 0.307 0.000 1.076 125 D HN 0.318 nan 8.370 nan 0.000 0.430 126 A N -0.355 122.477 122.820 0.021 0.000 2.462 126 A HA 0.591 4.911 4.320 -0.000 0.000 0.243 126 A C 1.339 178.949 177.584 0.044 0.000 1.076 126 A CA 0.690 52.634 52.037 -0.155 0.000 0.773 126 A CB 0.851 19.215 19.000 -1.060 0.000 1.010 126 A HN 0.704 nan 8.150 nan 0.000 0.493 127 A N 0.794 123.630 122.820 0.027 0.000 2.066 127 A HA 0.425 4.745 4.320 -0.000 0.000 0.198 127 A C 0.946 178.533 177.584 0.005 0.000 1.405 127 A CA 1.176 53.275 52.037 0.103 0.000 0.973 127 A CB -0.581 18.464 19.000 0.075 0.000 1.026 127 A HN 1.787 nan 8.150 nan 0.000 0.474 128 C N -1.857 117.402 119.300 -0.068 0.000 3.259 128 C HA 0.875 5.335 4.460 -0.000 0.000 0.328 128 C C -0.186 174.740 174.990 -0.107 0.000 1.425 128 C CA -0.007 58.947 59.018 -0.108 0.000 1.465 128 C CB 0.984 28.646 27.740 -0.131 0.000 1.890 128 C HN 0.601 nan 8.230 nan 0.000 0.450 129 T N -0.915 113.579 114.554 -0.099 0.000 2.840 129 T HA 0.747 5.097 4.350 -0.000 0.000 0.287 129 T C -2.918 171.773 174.700 -0.016 0.000 0.991 129 T CA -1.106 60.958 62.100 -0.060 0.000 0.964 129 T CB 1.429 70.278 68.868 -0.033 0.000 0.954 129 T HN 0.820 nan 8.240 nan 0.000 0.438 130 P HA 0.519 nan 4.420 nan 0.000 0.286 130 P C -1.241 175.854 177.300 -0.342 0.000 1.261 130 P CA -0.260 62.694 63.100 -0.242 0.000 0.821 130 P CB 1.252 32.788 31.700 -0.275 0.000 1.013 131 D N 1.938 122.085 120.400 -0.421 0.000 2.696 131 D HA 0.437 5.077 4.640 -0.000 0.000 0.251 131 D C -1.214 174.909 176.300 -0.295 0.000 1.188 131 D CA -0.322 53.536 54.000 -0.237 0.000 0.876 131 D CB 0.650 41.445 40.800 -0.010 0.000 1.334 131 D HN 0.081 nan 8.370 nan 0.000 0.540 132 F N 2.569 122.533 119.950 0.023 0.000 2.450 132 F HA 0.522 5.049 4.527 0.000 0.000 0.332 132 F C -0.234 175.522 175.800 -0.074 0.000 1.093 132 F CA -0.582 57.467 58.000 0.082 0.000 1.003 132 F CB 1.233 40.291 39.000 0.098 0.000 1.151 132 F HN 0.191 nan 8.300 nan 0.000 0.474 133 Y N 2.544 122.986 120.300 0.235 0.000 2.492 133 Y HA 0.680 5.230 4.550 -0.000 0.000 0.346 133 Y C -0.588 175.293 175.900 -0.030 0.000 0.997 133 Y CA -1.080 57.046 58.100 0.044 0.000 1.025 133 Y CB 2.108 40.614 38.460 0.075 0.000 1.263 133 Y HN 0.290 nan 8.280 nan 0.000 0.454 134 I N 3.460 123.993 120.570 -0.062 0.000 2.466 134 I HA 0.421 4.591 4.170 -0.000 0.000 0.289 134 I C -1.369 174.555 176.117 -0.322 0.000 1.026 134 I CA -0.616 60.636 61.300 -0.080 0.000 1.078 134 I CB 1.634 39.635 38.000 0.002 0.000 1.249 134 I HN 0.400 nan 8.210 nan 0.000 0.429 135 F N 3.172 123.188 119.950 0.110 0.000 2.522 135 F HA 0.371 4.898 4.527 -0.000 0.000 0.324 135 F C 0.381 176.215 175.800 0.057 0.000 1.077 135 F CA -0.716 57.347 58.000 0.104 0.000 0.944 135 F CB 1.346 40.410 39.000 0.107 0.000 1.175 135 F HN 0.484 nan 8.300 nan 0.000 0.468 136 D N 0.572 121.109 120.400 0.228 0.000 2.478 136 D HA 0.167 4.807 4.640 -0.000 0.000 0.274 136 D C 1.313 177.685 176.300 0.119 0.000 1.234 136 D CA -0.598 53.481 54.000 0.132 0.000 1.069 136 D CB 0.257 41.115 40.800 0.097 0.000 1.113 136 D HN 0.622 nan 8.370 nan 0.000 0.571 137 R N -0.707 119.839 120.500 0.076 0.000 2.139 137 R HA -0.152 4.188 4.340 -0.000 0.000 0.243 137 R C 0.043 176.374 176.300 0.052 0.000 1.145 137 R CA 1.548 57.682 56.100 0.056 0.000 0.976 137 R CB -0.531 29.794 30.300 0.041 0.000 0.866 137 R HN 0.341 nan 8.270 nan 0.000 0.449 138 D N 0.936 121.374 120.400 0.064 0.000 2.342 138 D HA 0.146 4.786 4.640 -0.000 0.000 0.221 138 D C 0.395 176.735 176.300 0.067 0.000 1.101 138 D CA 0.093 54.125 54.000 0.052 0.000 0.837 138 D CB 0.334 41.163 40.800 0.050 0.000 0.938 138 D HN 0.244 nan 8.370 nan 0.000 0.508 139 L N -0.190 121.094 121.223 0.101 0.000 3.865 139 L HA -0.235 4.105 4.340 -0.000 0.000 0.408 139 L C -0.260 176.766 176.870 0.261 0.000 1.209 139 L CA 0.834 55.744 54.840 0.116 0.000 0.940 139 L CB -1.002 41.028 42.059 -0.047 0.000 1.971 139 L HN -0.007 nan 8.230 nan 0.000 0.899 140 K N 0.253 120.838 120.400 0.308 0.000 2.156 140 K HA 0.354 4.674 4.320 -0.000 0.000 0.271 140 K C 0.086 176.936 176.600 0.416 0.000 0.995 140 K CA -0.430 56.061 56.287 0.340 0.000 0.890 140 K CB 1.732 34.340 32.500 0.180 0.000 1.073 140 K HN 0.179 nan 8.250 nan 0.000 0.454 141 C N 3.599 123.157 119.300 0.429 0.000 2.638 141 C HA 0.108 4.568 4.460 -0.000 0.000 0.410 141 C C 1.664 176.667 174.990 0.022 0.000 1.404 141 C CA -0.254 58.775 59.018 0.020 0.000 1.651 141 C CB -1.397 26.459 27.740 0.194 0.000 2.495 141 C HN 0.637 nan 8.230 nan 0.000 0.606 142 V N 3.527 123.418 119.914 -0.037 0.000 3.604 142 V HA 0.382 4.502 4.120 -0.000 0.000 0.277 142 V C -0.102 176.032 176.094 0.066 0.000 1.399 142 V CA -0.022 62.294 62.300 0.028 0.000 1.034 142 V CB -0.925 30.927 31.823 0.048 0.000 0.824 142 V HN 0.830 nan 8.190 nan 0.000 0.439 143 Y N 2.017 122.247 120.300 -0.117 0.000 2.521 143 Y HA 0.738 5.288 4.550 0.000 0.000 0.332 143 Y C -1.348 174.474 175.900 -0.130 0.000 1.121 143 Y CA -1.117 56.921 58.100 -0.103 0.000 1.037 143 Y CB 1.421 39.820 38.460 -0.102 0.000 1.330 143 Y HN 0.400 nan 8.280 nan 0.000 0.452 144 R N 3.702 123.629 120.500 -0.955 0.000 2.604 144 R HA 0.820 5.160 4.340 -0.000 0.000 0.261 144 R C -0.761 175.088 176.300 -0.752 0.000 1.080 144 R CA -0.197 55.514 56.100 -0.648 0.000 0.917 144 R CB 1.256 31.294 30.300 -0.437 0.000 1.252 144 R HN 1.494 nan 8.270 nan 0.000 0.456 145 G N 2.086 110.665 108.800 -0.369 0.000 2.217 145 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.173 145 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.173 145 G C -1.317 173.679 174.900 0.161 0.000 1.324 145 G CA -0.147 44.855 45.100 -0.162 0.000 1.225 145 G HN 0.995 nan 8.290 nan 0.000 0.494 146 Q N 0.033 119.934 119.800 0.168 0.000 2.443 146 Q HA 0.641 4.981 4.340 -0.000 0.000 0.232 146 Q C 1.318 177.373 176.000 0.093 0.000 1.026 146 Q CA -0.033 55.902 55.803 0.220 0.000 0.924 146 Q CB 1.264 30.084 28.738 0.137 0.000 1.256 146 Q HN 1.036 nan 8.270 nan 0.000 0.519 147 L N 0.428 121.585 121.223 -0.111 0.000 2.127 147 L HA 0.108 4.448 4.340 -0.000 0.000 0.203 147 L C -0.540 176.222 176.870 -0.180 0.000 1.080 147 L CA 2.207 56.779 54.840 -0.446 0.000 0.768 147 L CB -0.175 41.605 42.059 -0.464 0.000 0.924 147 L HN 1.057 nan 8.230 nan 0.000 0.444 148 D N -4.584 115.795 120.400 -0.036 0.000 2.809 148 D HA 0.113 4.753 4.640 -0.000 0.000 0.336 148 D C -0.041 176.293 176.300 0.056 0.000 1.367 148 D CA -0.278 53.723 54.000 0.001 0.000 0.815 148 D CB -0.326 40.468 40.800 -0.010 0.000 1.381 148 D HN -0.236 nan 8.370 nan 0.000 0.471 149 D N -0.450 119.982 120.400 0.054 0.000 2.312 149 D HA 0.029 4.668 4.640 -0.000 0.000 0.211 149 D C 0.541 176.894 176.300 0.089 0.000 0.964 149 D CA 0.947 54.985 54.000 0.065 0.000 0.877 149 D CB -0.276 40.553 40.800 0.048 0.000 0.924 149 D HN 0.461 nan 8.370 nan 0.000 0.515 150 S N 0.724 116.498 115.700 0.123 0.000 2.568 150 S HA 0.295 4.765 4.470 -0.000 0.000 0.282 150 S C 0.412 175.123 174.600 0.185 0.000 1.338 150 S CA -0.371 57.943 58.200 0.191 0.000 1.045 150 S CB 1.458 64.832 63.200 0.290 0.000 0.873 150 S HN -0.054 nan 8.310 nan 0.000 0.516 151 R N 1.728 122.249 120.500 0.036 0.000 2.707 151 R HA 0.362 4.702 4.340 -0.000 0.000 0.272 151 R C -2.549 173.442 176.300 -0.514 0.000 1.011 151 R CA -2.122 53.856 56.100 -0.204 0.000 0.893 151 R CB 0.737 31.031 30.300 -0.009 0.000 1.233 151 R HN 0.331 nan 8.270 nan 0.000 0.464 152 P HA -0.153 nan 4.420 nan 0.000 0.218 152 P C 0.643 177.816 177.300 -0.212 0.000 1.146 152 P CA 1.333 64.121 63.100 -0.519 0.000 0.813 152 P CB 0.275 31.642 31.700 -0.554 0.000 0.778 153 N N -1.241 117.372 118.700 -0.144 0.000 2.205 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.201 153 N C 0.589 176.086 175.510 -0.021 0.000 1.128 153 N CA 0.211 53.225 53.050 -0.060 0.000 0.867 153 N CB -0.822 37.646 38.487 -0.031 0.000 0.996 153 N HN 0.161 nan 8.380 nan 0.000 0.503 154 N N -0.473 118.218 118.700 -0.014 0.000 2.205 154 N HA 0.173 4.913 4.740 -0.000 0.000 0.201 154 N C 1.200 176.726 175.510 0.028 0.000 1.128 154 N CA 0.420 53.478 53.050 0.013 0.000 0.867 154 N CB -0.008 38.493 38.487 0.023 0.000 0.996 154 N HN 0.149 nan 8.380 nan 0.000 0.503 155 G N 0.427 109.249 108.800 0.037 0.000 2.196 155 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.268 155 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.268 155 G C -0.049 174.885 174.900 0.057 0.000 0.975 155 G CA 0.504 45.631 45.100 0.046 0.000 0.648 155 G HN 0.440 nan 8.290 nan 0.000 0.538 156 I N 2.163 122.774 120.570 0.069 0.000 2.556 156 I HA 0.204 4.374 4.170 -0.000 0.000 0.284 156 I C -1.569 174.598 176.117 0.083 0.000 1.114 156 I CA -1.812 59.528 61.300 0.067 0.000 1.418 156 I CB 0.847 38.887 38.000 0.068 0.000 1.394 156 I HN -0.091 nan 8.210 nan 0.000 0.552 157 P HA 0.050 nan 4.420 nan 0.000 0.268 157 P C -0.630 176.694 177.300 0.040 0.000 1.205 157 P CA -0.267 62.858 63.100 0.042 0.000 0.771 157 P CB 0.499 32.215 31.700 0.026 0.000 0.858 158 V N 2.938 122.857 119.914 0.009 0.000 2.572 158 V HA 0.113 4.233 4.120 -0.000 0.000 0.291 158 V C 1.407 177.502 176.094 0.001 0.000 1.039 158 V CA 1.225 63.518 62.300 -0.012 0.000 1.055 158 V CB 0.343 32.103 31.823 -0.104 0.000 0.969 158 V HN 0.874 nan 8.190 nan 0.000 0.482 159 T N -0.537 114.017 114.554 0.000 0.000 2.992 159 T HA 0.281 4.631 4.350 -0.000 0.000 0.255 159 T C 1.358 176.043 174.700 -0.025 0.000 0.938 159 T CA 0.769 62.867 62.100 -0.004 0.000 0.895 159 T CB 0.480 69.349 68.868 0.001 0.000 1.221 159 T HN 1.539 nan 8.240 nan 0.000 0.512 160 G N 2.012 110.781 108.800 -0.050 0.000 2.153 160 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.252 160 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.252 160 G C 0.577 175.405 174.900 -0.120 0.000 0.994 160 G CA 0.925 45.961 45.100 -0.106 0.000 0.698 160 G HN 0.703 nan 8.290 nan 0.000 0.521 161 E N 0.223 120.376 120.200 -0.078 0.000 2.097 161 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 161 E C 2.520 179.044 176.600 -0.127 0.000 1.000 161 E CA 1.761 58.115 56.400 -0.075 0.000 0.804 161 E CB -0.256 29.422 29.700 -0.036 0.000 0.740 161 E HN 0.549 nan 8.360 nan 0.000 0.454 162 S N 0.303 115.916 115.700 -0.146 0.000 2.356 162 S HA -0.115 4.355 4.470 -0.000 0.000 0.223 162 S C 1.966 176.293 174.600 -0.455 0.000 1.032 162 S CA 1.139 59.215 58.200 -0.206 0.000 1.005 162 S CB -0.169 62.979 63.200 -0.087 0.000 0.867 162 S HN 0.310 nan 8.310 nan 0.000 0.449 163 I N 1.003 121.284 120.570 -0.483 0.000 2.353 163 I HA -0.120 4.050 4.170 -0.000 0.000 0.248 163 I C 2.610 178.441 176.117 -0.476 0.000 1.119 163 I CA 0.918 61.863 61.300 -0.593 0.000 1.417 163 I CB -0.245 37.464 38.000 -0.484 0.000 1.078 163 I HN 0.171 nan 8.210 nan 0.000 0.421 164 R N 0.824 121.109 120.500 -0.358 0.000 2.081 164 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 164 R C 2.461 178.628 176.300 -0.221 0.000 1.131 164 R CA 1.524 57.432 56.100 -0.320 0.000 0.960 164 R CB -0.425 29.814 30.300 -0.101 0.000 0.856 164 R HN 0.345 nan 8.270 nan 0.000 0.436 165 A N 1.027 123.732 122.820 -0.190 0.000 1.933 165 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 165 A C 2.323 179.812 177.584 -0.158 0.000 1.175 165 A CA 1.628 53.587 52.037 -0.130 0.000 0.628 165 A CB -0.554 18.382 19.000 -0.108 0.000 0.814 165 A HN 0.400 nan 8.150 nan 0.000 0.444 166 A N -0.265 122.389 122.820 -0.277 0.000 1.898 166 A HA 0.037 4.357 4.320 -0.000 0.000 0.216 166 A C 2.149 179.620 177.584 -0.189 0.000 1.181 166 A CA 1.348 53.234 52.037 -0.252 0.000 0.620 166 A CB -0.546 18.182 19.000 -0.454 0.000 0.819 166 A HN 0.455 nan 8.150 nan 0.000 0.442 167 L N -0.485 120.579 121.223 -0.265 0.000 2.056 167 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 167 L C 2.048 178.896 176.870 -0.037 0.000 1.078 167 L CA 1.336 56.049 54.840 -0.212 0.000 0.749 167 L CB -0.699 41.066 42.059 -0.491 0.000 0.901 167 L HN 0.291 nan 8.230 nan 0.000 0.433 168 D N 0.358 120.759 120.400 0.001 0.000 2.117 168 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 168 D C 2.229 178.553 176.300 0.039 0.000 0.987 168 D CA 1.540 55.594 54.000 0.090 0.000 0.829 168 D CB -0.032 40.819 40.800 0.084 0.000 0.961 168 D HN 0.309 nan 8.370 nan 0.000 0.460 169 A N 0.667 123.487 122.820 0.000 0.000 1.877 169 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 169 A C 2.421 180.012 177.584 0.011 0.000 1.186 169 A CA 0.962 53.001 52.037 0.003 0.000 0.620 169 A CB -0.850 18.145 19.000 -0.009 0.000 0.822 169 A HN 0.202 nan 8.150 nan 0.000 0.443 170 L N -0.733 120.492 121.223 0.002 0.000 2.046 170 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 170 L C 2.468 179.355 176.870 0.029 0.000 1.077 170 L CA 1.113 55.960 54.840 0.013 0.000 0.747 170 L CB -0.464 41.595 42.059 -0.001 0.000 0.896 170 L HN 0.361 nan 8.230 nan 0.000 0.432 171 L N -0.829 120.421 121.223 0.044 0.000 2.291 171 L HA -0.147 4.193 4.340 -0.000 0.000 0.214 171 L C 1.818 178.714 176.870 0.044 0.000 1.120 171 L CA 0.958 55.833 54.840 0.058 0.000 0.799 171 L CB -0.218 41.898 42.059 0.095 0.000 0.925 171 L HN 0.269 nan 8.230 nan 0.000 0.446 172 E N -0.503 119.719 120.200 0.038 0.000 2.481 172 E HA 0.128 4.478 4.350 -0.000 0.000 0.198 172 E C 1.124 177.738 176.600 0.023 0.000 1.027 172 E CA 0.389 56.807 56.400 0.029 0.000 0.900 172 E CB 0.526 30.242 29.700 0.028 0.000 0.993 172 E HN 0.406 nan 8.360 nan 0.000 0.482 173 G N 2.280 111.094 108.800 0.024 0.000 2.176 173 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.252 173 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.252 173 G C 0.037 174.948 174.900 0.018 0.000 1.024 173 G CA 0.242 45.355 45.100 0.021 0.000 0.755 173 G HN 0.144 nan 8.290 nan 0.000 0.507 174 R N -0.274 120.236 120.500 0.017 0.000 2.758 174 R HA 0.559 4.899 4.340 -0.000 0.000 0.265 174 R C -2.586 173.723 176.300 0.015 0.000 1.016 174 R CA -2.024 54.085 56.100 0.015 0.000 1.040 174 R CB 1.002 31.310 30.300 0.013 0.000 1.152 174 R HN 0.052 nan 8.270 nan 0.000 0.503 175 P HA 0.048 nan 4.420 nan 0.000 0.275 175 P C -0.606 176.705 177.300 0.017 0.000 1.227 175 P CA -0.339 62.771 63.100 0.018 0.000 0.781 175 P CB 0.607 32.317 31.700 0.017 0.000 0.906 176 V N 5.590 125.518 119.914 0.024 0.000 2.637 176 V HA 0.087 4.207 4.120 -0.000 0.000 0.296 176 V C -1.742 174.375 176.094 0.039 0.000 1.046 176 V CA -1.082 61.234 62.300 0.028 0.000 1.066 176 V CB -0.208 31.649 31.823 0.058 0.000 0.968 176 V HN 0.621 nan 8.190 nan 0.000 0.483 177 P HA -0.024 nan 4.420 nan 0.000 0.263 177 P C 0.825 178.160 177.300 0.058 0.000 1.175 177 P CA 0.334 63.456 63.100 0.037 0.000 0.761 177 P CB 0.507 32.224 31.700 0.028 0.000 0.794 178 E N 3.387 123.609 120.200 0.037 0.000 2.077 178 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 178 E C 0.595 177.212 176.600 0.029 0.000 0.989 178 E CA 0.713 57.130 56.400 0.029 0.000 0.800 178 E CB 0.042 29.752 29.700 0.016 0.000 0.746 178 E HN 0.283 nan 8.360 nan 0.000 0.452 179 K N 1.489 121.910 120.400 0.034 0.000 2.382 179 K HA -0.011 4.309 4.320 -0.000 0.000 0.286 179 K C -1.017 175.616 176.600 0.055 0.000 1.062 179 K CA 0.315 56.620 56.287 0.031 0.000 1.000 179 K CB 0.392 32.909 32.500 0.029 0.000 0.954 179 K HN 0.105 nan 8.250 nan 0.000 0.470 180 Q N 4.208 124.012 119.800 0.007 0.000 2.292 180 Q HA 0.262 4.602 4.340 -0.000 0.000 0.270 180 Q C -1.276 174.681 176.000 -0.072 0.000 1.024 180 Q CA -0.768 55.008 55.803 -0.045 0.000 0.768 180 Q CB 2.360 30.973 28.738 -0.208 0.000 1.250 180 Q HN 0.415 nan 8.270 nan 0.000 0.447 181 K N 2.836 123.215 120.400 -0.035 0.000 2.156 181 K HA 0.531 4.851 4.320 -0.000 0.000 0.254 181 K C -2.414 174.158 176.600 -0.047 0.000 0.950 181 K CA -2.000 54.270 56.287 -0.029 0.000 0.849 181 K CB 1.483 33.990 32.500 0.012 0.000 1.100 181 K HN 0.325 nan 8.250 nan 0.000 0.434 182 P HA -0.022 nan 4.420 nan 0.000 0.272 182 P C -0.399 176.896 177.300 -0.008 0.000 1.223 182 P CA -0.197 62.872 63.100 -0.052 0.000 0.784 182 P CB 1.216 32.883 31.700 -0.054 0.000 0.923 183 S N 1.485 117.187 115.700 0.003 0.000 2.681 183 S HA 0.577 5.047 4.470 -0.000 0.000 0.270 183 S C -0.197 174.382 174.600 -0.035 0.000 1.209 183 S CA -0.765 57.466 58.200 0.053 0.000 0.988 183 S CB -0.016 63.257 63.200 0.121 0.000 1.006 183 S HN 0.509 nan 8.310 nan 0.000 0.558 184 I N 0.581 121.105 120.570 -0.076 0.000 2.722 184 I HA 0.720 4.890 4.170 -0.000 0.000 0.295 184 I C -0.180 175.623 176.117 -0.523 0.000 1.161 184 I CA -0.062 61.079 61.300 -0.264 0.000 1.032 184 I CB 1.730 39.575 38.000 -0.259 0.000 1.244 184 I HN 0.872 nan 8.210 nan 0.000 0.421 185 G N 4.502 112.873 108.800 -0.714 0.000 2.427 185 G HA2 0.296 4.256 3.960 -0.000 0.000 0.306 185 G HA3 0.296 4.256 3.960 -0.000 0.000 0.306 185 G C -1.638 172.986 174.900 -0.461 0.000 1.280 185 G CA -0.549 44.058 45.100 -0.822 0.000 0.837 185 G HN 0.688 nan 8.290 nan 0.000 0.482 186 C N 1.358 120.581 119.300 -0.129 0.000 2.676 186 C HA 0.553 5.013 4.460 -0.000 0.000 0.416 186 C C 1.636 176.560 174.990 -0.111 0.000 1.299 186 C CA 0.151 59.138 59.018 -0.053 0.000 2.048 186 C CB 0.047 27.799 27.740 0.020 0.000 2.713 186 C HN 0.953 nan 8.230 nan 0.000 0.624 187 S N 3.181 118.825 115.700 -0.093 0.000 2.572 187 S HA 0.350 4.820 4.470 -0.000 0.000 0.279 187 S C -0.284 174.180 174.600 -0.228 0.000 1.341 187 S CA -0.472 57.672 58.200 -0.093 0.000 1.043 187 S CB 0.155 63.358 63.200 0.005 0.000 0.887 187 S HN 0.539 nan 8.310 nan 0.000 0.516 188 I N 2.055 122.412 120.570 -0.356 0.000 2.710 188 I HA 0.021 4.191 4.170 -0.000 0.000 0.286 188 I C 0.571 176.202 176.117 -0.810 0.000 1.181 188 I CA -0.025 60.877 61.300 -0.664 0.000 1.430 188 I CB 0.397 37.776 38.000 -1.034 0.000 1.367 188 I HN 0.513 nan 8.210 nan 0.000 0.577 189 K N 6.890 126.922 120.400 -0.614 0.000 2.127 189 K HA 0.123 4.443 4.320 -0.000 0.000 0.261 189 K C -1.007 175.449 176.600 -0.240 0.000 1.129 189 K CA -0.075 55.989 56.287 -0.371 0.000 0.993 189 K CB -0.332 31.917 32.500 -0.418 0.000 1.410 189 K HN 0.339 nan 8.250 nan 0.000 0.380 190 W N 2.548 123.867 121.300 0.032 0.000 2.181 190 W HA 0.071 4.731 4.660 -0.000 0.000 0.335 190 W C 1.036 177.591 176.519 0.061 0.000 1.310 190 W CA -0.389 56.980 57.345 0.039 0.000 1.226 190 W CB 0.471 29.945 29.460 0.024 0.000 1.155 190 W HN 0.138 nan 8.180 nan 0.000 0.565 191 K N 2.808 123.397 120.400 0.315 0.000 2.138 191 K HA 0.245 4.565 4.320 -0.000 0.000 0.251 191 K C -2.013 174.692 176.600 0.175 0.000 1.015 191 K CA -1.590 54.816 56.287 0.198 0.000 0.917 191 K CB -0.239 32.354 32.500 0.156 0.000 1.021 191 K HN 0.061 nan 8.250 nan 0.000 0.485 192 P HA -0.019 nan 4.420 nan 0.000 0.265 192 P C -0.877 176.464 177.300 0.069 0.000 1.187 192 P CA 0.309 63.460 63.100 0.086 0.000 0.766 192 P CB 0.467 32.205 31.700 0.063 0.000 0.820 193 S N 1.374 117.100 115.700 0.044 0.000 2.537 193 S HA 0.386 4.856 4.470 -0.000 0.000 0.286 193 S C 0.373 174.984 174.600 0.019 0.000 1.299 193 S CA -0.049 58.161 58.200 0.017 0.000 1.067 193 S CB 0.101 63.295 63.200 -0.009 0.000 0.864 193 S HN 0.573 nan 8.310 nan 0.000 0.494 194 A N 0.000 122.831 122.820 0.018 0.000 2.254 194 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 194 A CA 0.000 52.048 52.037 0.018 0.000 0.836 194 A CB 0.000 19.017 19.000 0.028 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486