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 1sfj_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTHVEVVATI TPQLYXXETL IQKINHRIDA IDVLELRIDQ FENVTVDQVA DATA SEQUENCE EMITKLXXXQ DSFKLLVTYR TKLQGGYGQF TNDSYLNLIS DLANINGIDM DATA SEQUENCE IDIEWQADID IEKHQRIITH LQQYNKEVII SHHNFESTPP LDELQFIFFK DATA SEQUENCE MQKFNPEYVK LAVMPHNKND VLNLLQAMST FSDTMDCKVV GISMSKLGLI DATA SEQUENCE SRTAQGVFGG ALTYGCIGEP QAPGQIDVTD LKAQVTLY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.182 176.300 -0.197 0.000 1.140 1 M CA 0.000 55.226 55.300 -0.124 0.000 0.988 1 M CB 0.000 32.556 32.600 -0.073 0.000 1.302 2 T N 1.878 116.294 114.554 -0.229 0.000 0.808 2 T HA -0.166 4.184 4.350 0.000 0.000 0.748 2 T C -0.372 174.129 174.700 -0.331 0.000 0.990 2 T CA 1.140 63.093 62.100 -0.246 0.000 3.925 2 T CB -0.497 68.321 68.868 -0.084 0.000 2.223 2 T HN 0.672 nan 8.240 nan 0.000 0.395 3 H N -0.583 118.499 119.070 0.021 0.000 2.562 3 H HA 0.363 4.919 4.556 0.000 0.000 0.249 3 H C 0.294 175.644 175.328 0.036 0.000 1.195 3 H CA -0.269 55.795 56.048 0.026 0.000 0.938 3 H CB -0.115 29.660 29.762 0.023 0.000 1.891 3 H HN 0.350 nan 8.280 nan 0.000 0.595 4 V N 0.828 120.811 119.914 0.115 0.000 2.963 4 V HA 0.038 4.158 4.120 0.000 0.000 0.306 4 V C 0.900 177.042 176.094 0.080 0.000 1.077 4 V CA -0.141 62.215 62.300 0.093 0.000 1.124 4 V CB 1.481 33.344 31.823 0.066 0.000 0.987 4 V HN 0.300 nan 8.190 nan 0.000 0.487 5 E N 1.555 121.790 120.200 0.058 0.000 2.166 5 E HA 0.466 4.816 4.350 0.000 0.000 0.275 5 E C -1.215 175.362 176.600 -0.037 0.000 0.941 5 E CA -0.696 55.716 56.400 0.021 0.000 0.784 5 E CB 2.252 31.964 29.700 0.019 0.000 1.115 5 E HN 0.485 nan 8.360 nan 0.000 0.399 6 V N 3.679 123.568 119.914 -0.041 0.000 2.461 6 V HA 0.138 4.258 4.120 0.000 0.000 0.275 6 V C 0.084 176.087 176.094 -0.152 0.000 1.047 6 V CA -0.478 61.778 62.300 -0.074 0.000 0.955 6 V CB 1.284 33.089 31.823 -0.030 0.000 0.988 6 V HN 0.396 nan 8.190 nan 0.000 0.471 7 V N 4.202 123.964 119.914 -0.253 0.000 2.483 7 V HA 0.735 4.855 4.120 0.000 0.000 0.295 7 V C 0.388 176.348 176.094 -0.223 0.000 1.035 7 V CA -0.552 61.538 62.300 -0.351 0.000 0.896 7 V CB 1.755 33.106 31.823 -0.785 0.000 0.986 7 V HN 0.968 nan 8.190 nan 0.000 0.447 8 A N 3.128 125.828 122.820 -0.200 0.000 2.258 8 A HA 0.687 5.007 4.320 0.000 0.000 0.316 8 A C 0.145 177.669 177.584 -0.100 0.000 1.279 8 A CA -0.386 51.570 52.037 -0.135 0.000 0.876 8 A CB 0.501 19.395 19.000 -0.177 0.000 1.170 8 A HN 0.740 nan 8.150 nan 0.000 0.520 9 T N 3.894 118.437 114.554 -0.019 0.000 2.743 9 T HA 0.543 4.893 4.350 0.000 0.000 0.293 9 T C 0.151 174.844 174.700 -0.012 0.000 0.945 9 T CA 0.146 62.255 62.100 0.016 0.000 1.030 9 T CB -0.040 68.881 68.868 0.088 0.000 0.912 9 T HN 0.623 nan 8.240 nan 0.000 0.483 10 I N 0.260 120.813 120.570 -0.028 0.000 2.689 10 I HA 0.745 4.915 4.170 0.000 0.000 0.299 10 I C -0.159 175.936 176.117 -0.037 0.000 1.059 10 I CA -1.055 60.227 61.300 -0.029 0.000 1.055 10 I CB 2.580 40.557 38.000 -0.038 0.000 1.243 10 I HN 0.503 nan 8.210 nan 0.000 0.425 11 T N 1.118 115.654 114.554 -0.031 0.000 3.732 11 T HA 0.415 4.765 4.350 0.000 0.000 0.234 11 T C -2.219 172.469 174.700 -0.019 0.000 1.146 11 T CA -1.024 61.037 62.100 -0.064 0.000 1.454 11 T CB -0.262 68.586 68.868 -0.034 0.000 0.910 11 T HN 0.547 nan 8.240 nan 0.000 0.640 12 P HA 0.313 nan 4.420 nan 0.000 0.275 12 P C -0.454 177.097 177.300 0.417 0.000 1.266 12 P CA -0.339 62.854 63.100 0.155 0.000 0.793 12 P CB 0.932 32.712 31.700 0.132 0.000 1.074 13 Q N -0.406 119.691 119.800 0.496 0.000 2.194 13 Q HA 0.238 4.578 4.340 0.000 0.000 0.245 13 Q C 1.552 177.734 176.000 0.303 0.000 0.993 13 Q CA -0.955 55.198 55.803 0.583 0.000 0.930 13 Q CB 0.522 29.520 28.738 0.433 0.000 1.238 13 Q HN 0.276 nan 8.270 nan 0.000 0.486 14 L N 0.299 121.347 121.223 -0.290 0.000 2.085 14 L HA -0.214 4.126 4.340 0.000 0.000 0.218 14 L C 1.523 178.455 176.870 0.103 0.000 1.080 14 L CA 1.849 56.538 54.840 -0.252 0.000 0.776 14 L CB -1.614 40.236 42.059 -0.348 0.000 0.891 14 L HN 0.676 nan 8.230 nan 0.000 0.437 19 T N 2.363 116.868 114.554 -0.082 0.000 2.684 19 T HA -0.157 4.193 4.350 0.000 0.000 0.267 19 T C 1.725 176.368 174.700 -0.094 0.000 1.036 19 T CA 1.630 63.684 62.100 -0.077 0.000 1.148 19 T CB -0.416 68.417 68.868 -0.059 0.000 0.863 19 T HN 0.153 nan 8.240 nan 0.000 0.436 20 L N 1.618 122.790 121.223 -0.086 0.000 1.978 20 L HA -0.118 4.222 4.340 0.000 0.000 0.218 20 L C 2.260 179.084 176.870 -0.076 0.000 1.075 20 L CA 1.771 56.566 54.840 -0.074 0.000 0.767 20 L CB -1.023 40.996 42.059 -0.066 0.000 0.890 20 L HN 0.321 nan 8.230 nan 0.000 0.434 21 I N -0.881 119.651 120.570 -0.063 0.000 2.423 21 I HA -0.308 3.862 4.170 0.000 0.000 0.254 21 I C 2.364 178.427 176.117 -0.089 0.000 1.151 21 I CA 1.855 63.129 61.300 -0.043 0.000 1.421 21 I CB -0.514 37.474 38.000 -0.020 0.000 1.079 21 I HN 0.596 nan 8.210 nan 0.000 0.431 22 Q N 0.159 119.862 119.800 -0.161 0.000 2.163 22 Q HA -0.136 4.204 4.340 0.000 0.000 0.198 22 Q C 2.229 177.885 176.000 -0.573 0.000 0.954 22 Q CA 1.008 56.611 55.803 -0.334 0.000 0.851 22 Q CB 0.000 28.555 28.738 -0.305 0.000 0.928 22 Q HN 0.504 nan 8.270 nan 0.000 0.459 23 K N 0.243 120.445 120.400 -0.329 0.000 2.057 23 K HA -0.143 4.177 4.320 0.000 0.000 0.207 23 K C 1.948 178.489 176.600 -0.098 0.000 1.049 23 K CA 1.021 57.195 56.287 -0.188 0.000 0.931 23 K CB -0.006 32.455 32.500 -0.066 0.000 0.714 23 K HN 0.247 nan 8.250 nan 0.000 0.440 24 I N 1.666 122.185 120.570 -0.084 0.000 2.179 24 I HA -0.253 3.917 4.170 0.000 0.000 0.242 24 I C 1.487 177.627 176.117 0.037 0.000 1.088 24 I CA 1.632 62.916 61.300 -0.026 0.000 1.357 24 I CB -1.300 36.698 38.000 -0.003 0.000 1.051 24 I HN 0.183 nan 8.210 nan 0.000 0.409 25 N N -0.145 118.559 118.700 0.006 0.000 2.381 25 N HA -0.143 4.597 4.740 0.000 0.000 0.182 25 N C 1.688 177.286 175.510 0.148 0.000 1.025 25 N CA 0.648 53.740 53.050 0.070 0.000 0.888 25 N CB -0.333 38.173 38.487 0.030 0.000 0.965 25 N HN 0.517 nan 8.380 nan 0.000 0.438 26 H N -0.761 118.332 119.070 0.038 0.000 2.546 26 H HA 0.173 4.730 4.556 0.000 0.000 0.277 26 H C 0.890 176.234 175.328 0.027 0.000 1.004 26 H CA 0.422 56.486 56.048 0.027 0.000 1.231 26 H CB 0.388 30.160 29.762 0.017 0.000 1.382 26 H HN 0.103 nan 8.280 nan 0.000 0.580 27 R N -0.111 120.477 120.500 0.146 0.000 2.565 27 R HA 0.143 4.483 4.340 0.000 0.000 0.347 27 R C 1.370 177.720 176.300 0.083 0.000 1.010 27 R CA -0.133 56.019 56.100 0.087 0.000 1.126 27 R CB 0.462 30.792 30.300 0.050 0.000 1.331 27 R HN 0.236 nan 8.270 nan 0.000 0.552 28 I N 2.640 123.283 120.570 0.121 0.000 2.479 28 I HA -0.328 3.842 4.170 0.000 0.000 0.258 28 I C 1.551 177.746 176.117 0.130 0.000 1.165 28 I CA 1.785 63.184 61.300 0.166 0.000 1.422 28 I CB 0.104 38.202 38.000 0.163 0.000 1.087 28 I HN 0.301 nan 8.210 nan 0.000 0.441 29 D N 0.106 120.558 120.400 0.087 0.000 2.350 29 D HA -0.012 4.628 4.640 0.000 0.000 0.213 29 D C 1.487 177.820 176.300 0.055 0.000 1.031 29 D CA 0.862 54.903 54.000 0.067 0.000 0.861 29 D CB 0.327 41.157 40.800 0.051 0.000 0.926 29 D HN 0.359 nan 8.370 nan 0.000 0.520 30 A N 0.302 123.151 122.820 0.049 0.000 2.288 30 A HA 0.260 4.580 4.320 0.000 0.000 0.216 30 A C 0.663 178.253 177.584 0.010 0.000 1.199 30 A CA -0.185 51.870 52.037 0.029 0.000 0.891 30 A CB 0.335 19.348 19.000 0.022 0.000 0.923 30 A HN 0.120 nan 8.150 nan 0.000 0.500 31 I N 1.406 121.985 120.570 0.016 0.000 2.312 31 I HA 0.262 4.432 4.170 0.000 0.000 0.290 31 I C -0.318 175.818 176.117 0.032 0.000 1.008 31 I CA -0.395 60.882 61.300 -0.038 0.000 1.226 31 I CB 0.948 38.851 38.000 -0.161 0.000 1.371 31 I HN 0.145 nan 8.210 nan 0.000 0.468 32 D N 4.421 124.821 120.400 0.000 0.000 2.324 32 D HA 0.105 4.745 4.640 0.000 0.000 0.212 32 D C 0.263 176.592 176.300 0.049 0.000 0.984 32 D CA 1.066 55.097 54.000 0.051 0.000 0.885 32 D CB 1.417 42.230 40.800 0.023 0.000 0.996 32 D HN 0.207 nan 8.370 nan 0.000 0.505 33 V N 1.759 121.628 119.914 -0.073 0.000 2.686 33 V HA 0.258 4.378 4.120 0.000 0.000 0.306 33 V C -0.879 175.060 176.094 -0.260 0.000 1.065 33 V CA -0.950 61.280 62.300 -0.116 0.000 0.894 33 V CB 2.830 34.558 31.823 -0.158 0.000 1.004 33 V HN -0.075 nan 8.190 nan 0.000 0.424 34 L N 3.797 124.840 121.223 -0.300 0.000 2.272 34 L HA 0.556 4.896 4.340 0.000 0.000 0.289 34 L C 0.114 176.884 176.870 -0.167 0.000 1.032 34 L CA 0.275 54.893 54.840 -0.371 0.000 0.810 34 L CB 1.211 42.927 42.059 -0.572 0.000 1.205 34 L HN 0.838 nan 8.230 nan 0.000 0.422 35 E N 5.125 125.245 120.200 -0.134 0.000 2.035 35 E HA 0.215 4.565 4.350 0.000 0.000 0.271 35 E C -1.243 175.338 176.600 -0.032 0.000 0.953 35 E CA -0.784 55.587 56.400 -0.050 0.000 0.777 35 E CB 0.953 30.663 29.700 0.016 0.000 1.104 35 E HN 0.647 nan 8.360 nan 0.000 0.408 36 L N 6.063 127.274 121.223 -0.020 0.000 2.334 36 L HA 0.267 4.607 4.340 0.000 0.000 0.286 36 L C -0.255 176.589 176.870 -0.044 0.000 1.108 36 L CA -0.226 54.600 54.840 -0.023 0.000 0.875 36 L CB 0.112 42.176 42.059 0.009 0.000 1.246 36 L HN 0.435 nan 8.230 nan 0.000 0.439 37 R N 5.118 125.572 120.500 -0.078 0.000 2.641 37 R HA 0.278 4.618 4.340 0.000 0.000 0.269 37 R C 0.725 176.874 176.300 -0.252 0.000 1.074 37 R CA 0.127 56.153 56.100 -0.124 0.000 1.133 37 R CB 0.834 31.063 30.300 -0.119 0.000 1.029 37 R HN 0.902 nan 8.270 nan 0.000 0.488 38 I N -1.949 118.449 120.570 -0.287 0.000 4.541 38 I HA 0.102 4.272 4.170 0.000 0.000 0.337 38 I C 0.832 176.673 176.117 -0.460 0.000 1.338 38 I CA -0.205 60.804 61.300 -0.485 0.000 1.244 38 I CB 0.366 38.281 38.000 -0.142 0.000 1.417 38 I HN 0.405 nan 8.210 nan 0.000 0.501 39 D N 1.898 122.007 120.400 -0.484 0.000 2.310 39 D HA -0.236 4.404 4.640 0.000 0.000 0.212 39 D C 1.488 177.594 176.300 -0.323 0.000 0.965 39 D CA 0.768 54.345 54.000 -0.704 0.000 0.879 39 D CB -0.170 40.114 40.800 -0.861 0.000 0.921 39 D HN 0.624 nan 8.370 nan 0.000 0.510 40 Q N 0.727 120.360 119.800 -0.279 0.000 2.329 40 Q HA 0.030 4.370 4.340 0.000 0.000 0.208 40 Q C -0.307 175.719 176.000 0.043 0.000 0.934 40 Q CA -0.119 55.577 55.803 -0.179 0.000 0.951 40 Q CB -0.949 27.662 28.738 -0.212 0.000 1.017 40 Q HN 0.370 nan 8.270 nan 0.000 0.490 41 F N 1.554 121.462 119.950 -0.071 0.000 2.402 41 F HA 0.319 4.846 4.527 0.000 0.000 0.355 41 F C 0.404 176.196 175.800 -0.012 0.000 1.123 41 F CA -1.278 56.706 58.000 -0.026 0.000 1.021 41 F CB 1.488 40.499 39.000 0.018 0.000 1.160 41 F HN 0.054 nan 8.300 nan 0.000 0.451 42 E N 4.930 125.246 120.200 0.193 0.000 2.299 42 E HA 0.006 4.356 4.350 0.000 0.000 0.272 42 E C -0.003 176.732 176.600 0.224 0.000 1.043 42 E CA 0.065 56.565 56.400 0.166 0.000 0.895 42 E CB 0.241 30.002 29.700 0.102 0.000 1.011 42 E HN 0.672 nan 8.360 nan 0.000 0.432 43 N N 1.813 120.752 118.700 0.397 0.000 2.776 43 N HA -0.188 4.552 4.740 0.000 0.000 0.249 43 N C -0.250 175.505 175.510 0.409 0.000 1.111 43 N CA 0.678 54.009 53.050 0.468 0.000 0.711 43 N CB -1.656 36.961 38.487 0.217 0.000 1.065 43 N HN 0.343 nan 8.380 nan 0.000 0.556 44 V N 1.284 121.451 119.914 0.422 0.000 2.788 44 V HA 0.233 4.353 4.120 0.000 0.000 0.307 44 V C 1.079 177.375 176.094 0.337 0.000 1.069 44 V CA 1.139 63.655 62.300 0.359 0.000 1.173 44 V CB 1.012 33.096 31.823 0.434 0.000 0.925 44 V HN 0.491 nan 8.190 nan 0.000 0.492 45 T N 2.748 117.435 114.554 0.221 0.000 2.916 45 T HA 0.470 4.820 4.350 0.000 0.000 0.292 45 T C 0.726 175.504 174.700 0.130 0.000 1.055 45 T CA -0.174 62.021 62.100 0.159 0.000 1.009 45 T CB 1.538 70.463 68.868 0.096 0.000 1.118 45 T HN 0.362 nan 8.240 nan 0.000 0.497 46 V N 1.275 121.243 119.914 0.090 0.000 2.469 46 V HA -0.133 3.987 4.120 0.000 0.000 0.251 46 V C 2.144 178.276 176.094 0.064 0.000 1.064 46 V CA 2.182 64.523 62.300 0.068 0.000 1.066 46 V CB -1.021 30.822 31.823 0.033 0.000 0.667 46 V HN 0.898 nan 8.190 nan 0.000 0.461 47 D N -0.339 120.093 120.400 0.054 0.000 2.117 47 D HA -0.168 4.472 4.640 0.000 0.000 0.198 47 D C 2.349 178.680 176.300 0.052 0.000 0.982 47 D CA 1.139 55.166 54.000 0.044 0.000 0.828 47 D CB -0.220 40.599 40.800 0.031 0.000 0.967 47 D HN 0.501 nan 8.370 nan 0.000 0.464 48 Q N 0.156 119.993 119.800 0.060 0.000 2.096 48 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 48 Q C 2.304 178.366 176.000 0.103 0.000 0.982 48 Q CA 0.977 56.814 55.803 0.056 0.000 0.850 48 Q CB -0.105 28.654 28.738 0.036 0.000 0.901 48 Q HN 0.191 nan 8.270 nan 0.000 0.422 49 V N 1.071 121.071 119.914 0.143 0.000 2.295 49 V HA -0.289 3.831 4.120 0.000 0.000 0.246 49 V C 2.304 178.466 176.094 0.114 0.000 1.049 49 V CA 1.827 64.225 62.300 0.164 0.000 1.024 49 V CB -1.036 30.878 31.823 0.150 0.000 0.648 49 V HN 0.419 nan 8.190 nan 0.000 0.447 50 A N -0.621 122.249 122.820 0.084 0.000 1.940 50 A HA -0.270 4.050 4.320 0.000 0.000 0.219 50 A C 2.186 179.808 177.584 0.063 0.000 1.176 50 A CA 2.014 54.091 52.037 0.066 0.000 0.631 50 A CB -0.470 18.560 19.000 0.051 0.000 0.814 50 A HN 0.641 nan 8.150 nan 0.000 0.446 51 E N -0.822 119.415 120.200 0.062 0.000 2.106 51 E HA -0.141 4.209 4.350 0.000 0.000 0.192 51 E C 2.092 178.732 176.600 0.067 0.000 0.984 51 E CA 1.294 57.726 56.400 0.054 0.000 0.806 51 E CB -0.221 29.504 29.700 0.042 0.000 0.750 51 E HN 0.690 nan 8.360 nan 0.000 0.458 52 M N 0.314 119.968 119.600 0.091 0.000 2.132 52 M HA -0.152 4.328 4.480 0.000 0.000 0.263 52 M C 2.171 178.528 176.300 0.096 0.000 1.065 52 M CA 0.961 56.326 55.300 0.108 0.000 1.122 52 M CB -0.151 32.548 32.600 0.165 0.000 1.365 52 M HN 0.119 nan 8.290 nan 0.000 0.411 53 I N 0.713 121.338 120.570 0.092 0.000 2.127 53 I HA -0.252 3.918 4.170 0.000 0.000 0.241 53 I C 2.789 178.949 176.117 0.072 0.000 1.075 53 I CA 2.313 63.664 61.300 0.085 0.000 1.334 53 I CB -1.944 36.102 38.000 0.077 0.000 1.040 53 I HN 0.428 nan 8.210 nan 0.000 0.405 54 T N -0.978 113.611 114.554 0.058 0.000 2.759 54 T HA -0.220 4.130 4.350 0.000 0.000 0.269 54 T C 1.845 176.570 174.700 0.043 0.000 1.042 54 T CA 1.023 63.149 62.100 0.044 0.000 1.140 54 T CB -0.332 68.559 68.868 0.037 0.000 0.864 54 T HN 0.050 nan 8.240 nan 0.000 0.455 55 K N 0.831 121.262 120.400 0.052 0.000 2.519 55 K HA 0.188 4.508 4.320 0.000 0.000 0.196 55 K C 0.583 177.216 176.600 0.055 0.000 1.041 55 K CA 0.288 56.604 56.287 0.049 0.000 0.954 55 K CB -0.496 32.037 32.500 0.055 0.000 0.774 55 K HN 0.528 nan 8.250 nan 0.000 0.480 61 D N -2.288 117.869 120.400 -0.404 0.000 2.599 61 D HA 0.080 4.720 4.640 0.000 0.000 0.472 61 D C 0.014 176.138 176.300 -0.293 0.000 1.161 61 D CA 0.480 54.312 54.000 -0.279 0.000 1.048 61 D CB -0.429 40.281 40.800 -0.152 0.000 1.602 61 D HN 0.279 nan 8.370 nan 0.000 0.380 62 S N -0.165 115.283 115.700 -0.421 0.000 2.515 62 S HA 0.218 4.688 4.470 0.000 0.000 0.231 62 S C 0.257 174.794 174.600 -0.105 0.000 0.987 62 S CA 0.352 58.412 58.200 -0.234 0.000 0.936 62 S CB -0.539 62.578 63.200 -0.138 0.000 0.766 62 S HN 0.571 nan 8.310 nan 0.000 0.528 63 F N -0.728 119.223 119.950 0.001 0.000 2.645 63 F HA 0.671 5.198 4.527 0.000 0.000 0.310 63 F C -0.806 174.992 175.800 -0.002 0.000 1.102 63 F CA -1.788 56.210 58.000 -0.003 0.000 0.952 63 F CB 1.080 40.075 39.000 -0.009 0.000 1.326 63 F HN -0.448 nan 8.300 nan 0.000 0.456 64 K N 1.709 122.285 120.400 0.293 0.000 2.202 64 K HA 0.440 4.760 4.320 0.000 0.000 0.264 64 K C -1.241 175.488 176.600 0.215 0.000 1.010 64 K CA -0.730 55.667 56.287 0.184 0.000 0.940 64 K CB 0.879 33.441 32.500 0.102 0.000 0.983 64 K HN 0.444 nan 8.250 nan 0.000 0.475 65 L N 3.893 125.207 121.223 0.151 0.000 2.287 65 L HA 0.399 4.739 4.340 0.000 0.000 0.287 65 L C -1.474 175.432 176.870 0.060 0.000 1.022 65 L CA -0.783 54.130 54.840 0.122 0.000 0.814 65 L CB 1.133 43.269 42.059 0.130 0.000 1.217 65 L HN 0.484 nan 8.230 nan 0.000 0.420 66 L N 6.458 127.697 121.223 0.026 0.000 2.325 66 L HA 0.584 4.924 4.340 0.000 0.000 0.281 66 L C -1.052 175.834 176.870 0.026 0.000 1.004 66 L CA -0.295 54.553 54.840 0.014 0.000 0.823 66 L CB 1.854 43.899 42.059 -0.024 0.000 1.236 66 L HN 0.304 nan 8.230 nan 0.000 0.415 67 V N 4.209 124.146 119.914 0.039 0.000 2.394 67 V HA 0.635 4.755 4.120 0.000 0.000 0.282 67 V C -0.038 176.090 176.094 0.057 0.000 1.031 67 V CA -0.270 62.057 62.300 0.045 0.000 0.881 67 V CB 1.633 33.487 31.823 0.052 0.000 0.982 67 V HN 0.876 nan 8.190 nan 0.000 0.451 68 T N 4.704 119.290 114.554 0.053 0.000 2.881 68 T HA 0.365 4.715 4.350 0.000 0.000 0.291 68 T C -1.223 173.520 174.700 0.071 0.000 0.990 68 T CA -0.305 61.839 62.100 0.073 0.000 0.976 68 T CB 0.849 69.752 68.868 0.058 0.000 0.970 68 T HN 0.529 nan 8.240 nan 0.000 0.438 69 Y N 3.699 124.012 120.300 0.023 0.000 2.491 69 Y HA 0.618 5.168 4.550 0.000 0.000 0.334 69 Y C 0.022 175.951 175.900 0.050 0.000 0.969 69 Y CA -1.198 56.913 58.100 0.019 0.000 1.241 69 Y CB 0.426 38.926 38.460 0.067 0.000 1.105 69 Y HN 0.423 nan 8.280 nan 0.000 0.503 70 R N 4.024 124.344 120.500 -0.299 0.000 2.202 70 R HA 0.257 4.597 4.340 0.000 0.000 0.334 70 R C -0.261 175.792 176.300 -0.413 0.000 1.036 70 R CA -0.260 55.673 56.100 -0.279 0.000 0.878 70 R CB 0.099 30.202 30.300 -0.329 0.000 1.067 70 R HN 0.750 nan 8.270 nan 0.000 0.457 71 T N 1.114 115.515 114.554 -0.255 0.000 2.898 71 T HA 0.103 4.453 4.350 0.000 0.000 0.301 71 T C 1.166 175.706 174.700 -0.266 0.000 1.049 71 T CA -0.317 61.648 62.100 -0.225 0.000 1.095 71 T CB 0.890 69.622 68.868 -0.227 0.000 0.976 71 T HN 0.742 nan 8.240 nan 0.000 0.539 72 K N 1.579 121.848 120.400 -0.217 0.000 2.103 72 K HA -0.094 4.226 4.320 0.000 0.000 0.207 72 K C 1.929 178.397 176.600 -0.220 0.000 1.048 72 K CA 0.684 56.832 56.287 -0.232 0.000 0.930 72 K CB -0.439 31.976 32.500 -0.142 0.000 0.716 72 K HN 0.444 nan 8.250 nan 0.000 0.444 73 L N 1.390 122.512 121.223 -0.169 0.000 2.450 73 L HA -0.074 4.266 4.340 0.000 0.000 0.224 73 L C 0.909 177.690 176.870 -0.149 0.000 1.149 73 L CA 1.627 56.382 54.840 -0.142 0.000 0.816 73 L CB -0.426 41.561 42.059 -0.120 0.000 0.932 73 L HN 0.425 nan 8.230 nan 0.000 0.449 74 Q N -1.358 118.326 119.800 -0.194 0.000 2.141 74 Q HA 0.220 4.560 4.340 0.000 0.000 0.248 74 Q C 0.924 176.775 176.000 -0.249 0.000 0.834 74 Q CA 0.532 56.240 55.803 -0.158 0.000 1.096 74 Q CB 0.915 29.560 28.738 -0.155 0.000 1.189 74 Q HN 0.500 nan 8.270 nan 0.000 0.471 75 G N 0.166 108.702 108.800 -0.440 0.000 2.157 75 G HA2 -0.238 3.722 3.960 0.000 0.000 0.248 75 G HA3 -0.238 3.722 3.960 0.000 0.000 0.248 75 G C 0.413 174.899 174.900 -0.691 0.000 0.979 75 G CA -0.067 44.551 45.100 -0.803 0.000 0.650 75 G HN 0.537 nan 8.290 nan 0.000 0.529 76 G N -1.559 106.904 108.800 -0.561 0.000 2.583 76 G HA2 0.569 4.529 3.960 0.000 0.000 0.280 76 G HA3 0.569 4.529 3.960 0.000 0.000 0.280 76 G C 0.360 174.859 174.900 -0.668 0.000 1.376 76 G CA -0.147 44.569 45.100 -0.640 0.000 1.043 76 G HN 0.160 nan 8.290 nan 0.000 0.538 77 Y N -0.207 119.902 120.300 -0.318 0.000 2.462 77 Y HA 0.283 4.833 4.550 0.000 0.000 0.253 77 Y C 2.155 177.887 175.900 -0.281 0.000 1.095 77 Y CA -0.484 57.459 58.100 -0.260 0.000 1.283 77 Y CB -0.155 38.166 38.460 -0.231 0.000 1.138 77 Y HN 0.488 nan 8.280 nan 0.000 0.522 78 G N 1.201 109.792 108.800 -0.349 0.000 2.192 78 G HA2 0.035 3.995 3.960 0.000 0.000 0.258 78 G HA3 0.035 3.995 3.960 0.000 0.000 0.258 78 G C 0.433 175.328 174.900 -0.009 0.000 1.185 78 G CA -0.136 44.740 45.100 -0.373 0.000 0.976 78 G HN 0.450 nan 8.290 nan 0.000 0.446 79 Q N 2.121 121.994 119.800 0.121 0.000 2.282 79 Q HA 0.153 4.493 4.340 0.000 0.000 0.206 79 Q C 0.334 176.551 176.000 0.361 0.000 0.878 79 Q CA -0.333 55.584 55.803 0.190 0.000 0.944 79 Q CB 0.566 29.400 28.738 0.160 0.000 1.100 79 Q HN 0.716 nan 8.270 nan 0.000 0.509 80 F N 2.058 122.141 119.950 0.221 0.000 2.629 80 F HA -0.067 4.460 4.527 0.000 0.000 0.377 80 F C 1.287 177.146 175.800 0.097 0.000 1.101 80 F CA -0.264 57.822 58.000 0.143 0.000 1.301 80 F CB 0.524 39.582 39.000 0.096 0.000 1.062 80 F HN -0.012 nan 8.300 nan 0.000 0.583 81 T N 2.140 116.815 114.554 0.201 0.000 2.649 81 T HA -0.172 4.178 4.350 0.000 0.000 0.337 81 T C 1.176 175.963 174.700 0.145 0.000 1.070 81 T CA -0.196 61.972 62.100 0.113 0.000 1.052 81 T CB 0.247 69.141 68.868 0.043 0.000 0.994 81 T HN 0.586 nan 8.240 nan 0.000 0.544 82 N N 0.261 119.021 118.700 0.099 0.000 2.396 82 N HA -0.089 4.651 4.740 0.000 0.000 0.180 82 N C 1.295 176.911 175.510 0.177 0.000 1.028 82 N CA 1.073 54.203 53.050 0.133 0.000 0.893 82 N CB 0.001 38.529 38.487 0.070 0.000 0.967 82 N HN 0.448 nan 8.380 nan 0.000 0.440 83 D N -1.194 119.266 120.400 0.100 0.000 2.162 83 D HA 0.025 4.665 4.640 0.000 0.000 0.205 83 D C 1.533 177.853 176.300 0.033 0.000 0.964 83 D CA 0.622 54.657 54.000 0.058 0.000 0.847 83 D CB -0.098 40.712 40.800 0.017 0.000 0.988 83 D HN 0.157 nan 8.370 nan 0.000 0.480 84 S N 0.226 115.938 115.700 0.021 0.000 2.423 84 S HA -0.144 4.326 4.470 0.000 0.000 0.231 84 S C 1.696 176.327 174.600 0.051 0.000 1.014 84 S CA 0.428 58.598 58.200 -0.051 0.000 0.965 84 S CB -0.133 62.929 63.200 -0.229 0.000 0.785 84 S HN 0.331 nan 8.310 nan 0.000 0.495 85 Y N 2.520 122.825 120.300 0.008 0.000 2.092 85 Y HA -0.061 4.489 4.550 0.000 0.000 0.282 85 Y C 1.814 177.681 175.900 -0.054 0.000 1.126 85 Y CA 1.390 59.465 58.100 -0.042 0.000 1.111 85 Y CB -0.724 37.757 38.460 0.036 0.000 0.987 85 Y HN 0.109 nan 8.280 nan 0.000 0.489 86 L N 0.605 121.747 121.223 -0.135 0.000 2.127 86 L HA -0.275 4.065 4.340 0.000 0.000 0.211 86 L C 2.055 178.799 176.870 -0.210 0.000 1.089 86 L CA 1.856 56.549 54.840 -0.245 0.000 0.757 86 L CB -0.734 41.318 42.059 -0.012 0.000 0.899 86 L HN 0.434 nan 8.230 nan 0.000 0.434 87 N N -0.321 118.296 118.700 -0.137 0.000 2.300 87 N HA -0.143 4.597 4.740 0.000 0.000 0.179 87 N C 1.794 177.223 175.510 -0.136 0.000 1.016 87 N CA 0.432 53.408 53.050 -0.124 0.000 0.876 87 N CB 0.101 38.533 38.487 -0.091 0.000 0.979 87 N HN 0.147 nan 8.380 nan 0.000 0.432 88 L N 1.535 122.663 121.223 -0.158 0.000 2.005 88 L HA -0.064 4.276 4.340 0.000 0.000 0.207 88 L C 1.869 178.627 176.870 -0.187 0.000 1.072 88 L CA 1.365 56.118 54.840 -0.144 0.000 0.744 88 L CB -0.559 41.399 42.059 -0.169 0.000 0.895 88 L HN 0.079 nan 8.230 nan 0.000 0.433 89 I N -0.581 119.794 120.570 -0.324 0.000 2.194 89 I HA -0.309 3.861 4.170 0.000 0.000 0.246 89 I C 2.733 178.748 176.117 -0.171 0.000 1.093 89 I CA 1.831 62.952 61.300 -0.298 0.000 1.355 89 I CB -1.634 36.063 38.000 -0.505 0.000 1.046 89 I HN 0.406 nan 8.210 nan 0.000 0.413 90 S N 0.283 115.883 115.700 -0.165 0.000 2.383 90 S HA -0.150 4.320 4.470 0.000 0.000 0.227 90 S C 1.426 175.994 174.600 -0.054 0.000 1.026 90 S CA 1.257 59.405 58.200 -0.086 0.000 0.981 90 S CB -0.148 62.958 63.200 -0.156 0.000 0.818 90 S HN 0.385 nan 8.310 nan 0.000 0.472 91 D N 0.960 121.310 120.400 -0.083 0.000 2.349 91 D HA 0.108 4.748 4.640 0.000 0.000 0.224 91 D C 1.370 177.632 176.300 -0.064 0.000 1.029 91 D CA 0.241 54.199 54.000 -0.069 0.000 0.879 91 D CB -0.075 40.691 40.800 -0.057 0.000 0.906 91 D HN 0.408 nan 8.370 nan 0.000 0.528 92 L N 0.327 121.514 121.223 -0.060 0.000 2.552 92 L HA 0.055 4.395 4.340 0.000 0.000 0.227 92 L C 2.223 179.060 176.870 -0.056 0.000 1.146 92 L CA 0.154 54.972 54.840 -0.037 0.000 0.858 92 L CB -0.086 41.960 42.059 -0.023 0.000 0.969 92 L HN -0.047 nan 8.230 nan 0.000 0.451 93 A N 0.031 122.776 122.820 -0.125 0.000 2.067 93 A HA -0.101 4.219 4.320 0.000 0.000 0.217 93 A C 1.852 179.299 177.584 -0.228 0.000 1.156 93 A CA 0.962 52.868 52.037 -0.220 0.000 0.683 93 A CB -0.274 18.432 19.000 -0.491 0.000 0.808 93 A HN 0.409 nan 8.150 nan 0.000 0.455 94 N N 0.113 118.696 118.700 -0.196 0.000 2.494 94 N HA 0.043 4.783 4.740 0.000 0.000 0.182 94 N C 0.130 175.650 175.510 0.016 0.000 1.076 94 N CA 0.490 53.495 53.050 -0.075 0.000 0.908 94 N CB 0.016 38.470 38.487 -0.055 0.000 0.967 94 N HN 0.477 nan 8.380 nan 0.000 0.449 95 I N 1.943 122.519 120.570 0.010 0.000 2.308 95 I HA 0.012 4.182 4.170 0.000 0.000 0.293 95 I C 1.461 177.608 176.117 0.050 0.000 1.078 95 I CA -0.297 61.024 61.300 0.035 0.000 1.292 95 I CB 0.780 38.801 38.000 0.034 0.000 1.423 95 I HN -0.086 nan 8.210 nan 0.000 0.493 96 N N 5.412 124.147 118.700 0.057 0.000 2.205 96 N HA -0.151 4.589 4.740 0.000 0.000 0.186 96 N C 1.857 177.397 175.510 0.049 0.000 1.015 96 N CA 1.771 54.856 53.050 0.058 0.000 0.862 96 N CB 0.105 38.622 38.487 0.049 0.000 0.986 96 N HN 0.721 nan 8.380 nan 0.000 0.429 97 G N -0.552 108.276 108.800 0.047 0.000 2.744 97 G HA2 0.078 4.038 3.960 0.000 0.000 0.211 97 G HA3 0.078 4.038 3.960 0.000 0.000 0.211 97 G C 0.442 175.376 174.900 0.057 0.000 1.143 97 G CA -0.122 45.007 45.100 0.048 0.000 0.788 97 G HN 0.299 nan 8.290 nan 0.000 0.534 98 I N 1.099 121.702 120.570 0.056 0.000 2.395 98 I HA 0.177 4.347 4.170 0.000 0.000 0.289 98 I C 0.229 176.381 176.117 0.059 0.000 1.023 98 I CA -0.443 60.892 61.300 0.058 0.000 1.350 98 I CB 1.571 39.600 38.000 0.049 0.000 1.409 98 I HN -0.021 nan 8.210 nan 0.000 0.507 99 D N 5.497 125.935 120.400 0.063 0.000 2.379 99 D HA 0.194 4.834 4.640 0.000 0.000 0.218 99 D C 0.183 176.525 176.300 0.071 0.000 1.006 99 D CA 1.082 55.122 54.000 0.066 0.000 0.893 99 D CB 0.638 41.480 40.800 0.071 0.000 1.019 99 D HN 0.403 nan 8.370 nan 0.000 0.503 100 M N 0.871 120.507 119.600 0.060 0.000 2.386 100 M HA 0.441 4.921 4.480 0.000 0.000 0.293 100 M C -1.027 175.301 176.300 0.047 0.000 1.120 100 M CA -0.393 54.942 55.300 0.057 0.000 0.909 100 M CB 3.505 36.118 32.600 0.021 0.000 1.661 100 M HN -0.296 nan 8.290 nan 0.000 0.452 101 I N 0.989 121.591 120.570 0.053 0.000 2.569 101 I HA 0.375 4.545 4.170 0.000 0.000 0.296 101 I C -0.863 175.289 176.117 0.057 0.000 1.028 101 I CA -0.696 60.631 61.300 0.045 0.000 1.082 101 I CB 2.039 40.055 38.000 0.025 0.000 1.264 101 I HN 0.604 nan 8.210 nan 0.000 0.429 102 D N 6.035 126.476 120.400 0.070 0.000 2.280 102 D HA 0.385 5.025 4.640 0.000 0.000 0.236 102 D C -1.312 175.057 176.300 0.115 0.000 1.082 102 D CA -0.321 53.740 54.000 0.102 0.000 0.834 102 D CB 1.803 42.677 40.800 0.123 0.000 1.100 102 D HN 0.256 nan 8.370 nan 0.000 0.486 103 I N 2.846 123.485 120.570 0.114 0.000 2.436 103 I HA 0.253 4.423 4.170 0.000 0.000 0.289 103 I C -0.236 176.032 176.117 0.251 0.000 1.010 103 I CA -0.569 60.805 61.300 0.124 0.000 1.098 103 I CB 1.564 39.520 38.000 -0.074 0.000 1.266 103 I HN 0.255 nan 8.210 nan 0.000 0.434 104 E N 5.580 126.029 120.200 0.415 0.000 2.373 104 E HA 0.252 4.602 4.350 0.000 0.000 0.263 104 E C -1.686 175.200 176.600 0.476 0.000 1.073 104 E CA -0.118 56.506 56.400 0.374 0.000 0.894 104 E CB 1.099 30.933 29.700 0.224 0.000 1.008 104 E HN 0.623 nan 8.360 nan 0.000 0.420 105 W N 1.976 123.402 121.300 0.210 0.000 2.936 105 W HA 0.249 4.909 4.660 0.000 0.000 0.338 105 W C -1.464 175.155 176.519 0.166 0.000 1.121 105 W CA -0.268 57.154 57.345 0.128 0.000 1.209 105 W CB 1.213 30.710 29.460 0.062 0.000 1.420 105 W HN 0.463 nan 8.180 nan 0.000 0.516 106 Q N 3.502 122.573 119.800 -1.215 0.000 2.578 106 Q HA 0.575 4.915 4.340 0.000 0.000 0.284 106 Q C 0.036 175.027 176.000 -1.681 0.000 0.960 106 Q CA -0.356 54.732 55.803 -1.191 0.000 0.809 106 Q CB 1.298 29.810 28.738 -0.376 0.000 1.462 106 Q HN 0.603 nan 8.270 nan 0.000 0.392 107 A N 1.518 123.691 122.820 -1.079 0.000 1.903 107 A HA -0.262 4.058 4.320 0.000 0.000 0.219 107 A C 0.909 178.277 177.584 -0.361 0.000 1.191 107 A CA 2.418 54.128 52.037 -0.544 0.000 0.638 107 A CB -1.255 17.638 19.000 -0.178 0.000 0.823 107 A HN 0.884 nan 8.150 nan 0.000 0.451 108 D N -1.392 118.821 120.400 -0.312 0.000 3.032 108 D HA 0.390 5.030 4.640 0.000 0.000 0.241 108 D C -0.265 175.891 176.300 -0.241 0.000 1.196 108 D CA -0.205 53.674 54.000 -0.202 0.000 0.927 108 D CB -0.365 40.350 40.800 -0.141 0.000 1.129 108 D HN 0.226 nan 8.370 nan 0.000 0.458 109 I N 0.531 120.915 120.570 -0.310 0.000 2.460 109 I HA 0.175 4.345 4.170 0.000 0.000 0.298 109 I C -0.321 175.709 176.117 -0.146 0.000 0.989 109 I CA -1.087 60.011 61.300 -0.337 0.000 1.173 109 I CB 1.791 39.409 38.000 -0.638 0.000 1.338 109 I HN -0.030 nan 8.210 nan 0.000 0.456 110 D N 6.948 127.291 120.400 -0.096 0.000 2.455 110 D HA 0.120 4.760 4.640 0.000 0.000 0.234 110 D C 1.375 177.746 176.300 0.118 0.000 1.224 110 D CA 0.299 54.313 54.000 0.024 0.000 0.999 110 D CB 0.182 41.012 40.800 0.050 0.000 1.072 110 D HN 0.450 nan 8.370 nan 0.000 0.514 111 I N 2.275 122.949 120.570 0.173 0.000 2.091 111 I HA -0.405 3.765 4.170 0.000 0.000 0.240 111 I C 2.105 178.439 176.117 0.362 0.000 1.046 111 I CA 1.475 62.984 61.300 0.349 0.000 1.306 111 I CB -0.236 37.887 38.000 0.206 0.000 1.018 111 I HN 0.420 nan 8.210 nan 0.000 0.404 112 E N 0.687 121.009 120.200 0.203 0.000 2.049 112 E HA -0.306 4.044 4.350 0.000 0.000 0.198 112 E C 2.208 178.924 176.600 0.193 0.000 1.007 112 E CA 1.645 58.145 56.400 0.167 0.000 0.809 112 E CB -0.219 29.542 29.700 0.102 0.000 0.749 112 E HN 0.404 nan 8.360 nan 0.000 0.450 113 K N 0.016 120.523 120.400 0.179 0.000 2.057 113 K HA -0.228 4.092 4.320 0.000 0.000 0.207 113 K C 2.158 178.888 176.600 0.218 0.000 1.049 113 K CA 1.483 57.867 56.287 0.161 0.000 0.931 113 K CB -0.074 32.509 32.500 0.138 0.000 0.714 113 K HN 0.114 nan 8.250 nan 0.000 0.440 114 H N 0.168 119.320 119.070 0.136 0.000 2.321 114 H HA -0.114 4.442 4.556 0.000 0.000 0.300 114 H C 2.040 177.455 175.328 0.145 0.000 1.087 114 H CA 1.959 58.053 56.048 0.076 0.000 1.319 114 H CB -0.112 29.626 29.762 -0.041 0.000 1.379 114 H HN 0.228 nan 8.280 nan 0.000 0.501 115 Q N 0.486 120.580 119.800 0.488 0.000 2.181 115 Q HA -0.127 4.213 4.340 0.000 0.000 0.205 115 Q C 2.335 178.471 176.000 0.227 0.000 0.980 115 Q CA 1.496 57.570 55.803 0.451 0.000 0.862 115 Q CB -0.029 28.936 28.738 0.379 0.000 0.905 115 Q HN 0.275 nan 8.270 nan 0.000 0.429 116 R N -0.609 119.993 120.500 0.170 0.000 2.075 116 R HA -0.004 4.336 4.340 0.000 0.000 0.232 116 R C 2.072 178.428 176.300 0.092 0.000 1.126 116 R CA 1.593 57.759 56.100 0.110 0.000 0.963 116 R CB -0.179 30.166 30.300 0.074 0.000 0.858 116 R HN 0.365 nan 8.270 nan 0.000 0.435 117 I N -0.078 120.519 120.570 0.046 0.000 2.286 117 I HA -0.241 3.929 4.170 0.000 0.000 0.245 117 I C 1.979 178.132 176.117 0.060 0.000 1.104 117 I CA 1.138 62.444 61.300 0.009 0.000 1.397 117 I CB -0.183 37.754 38.000 -0.104 0.000 1.072 117 I HN 0.168 nan 8.210 nan 0.000 0.417 118 I N 0.387 120.979 120.570 0.037 0.000 2.252 118 I HA -0.245 3.925 4.170 0.000 0.000 0.245 118 I C 2.545 178.729 176.117 0.110 0.000 1.102 118 I CA 1.455 62.791 61.300 0.059 0.000 1.385 118 I CB -0.523 37.523 38.000 0.075 0.000 1.064 118 I HN 0.193 nan 8.210 nan 0.000 0.414 119 T N -0.974 113.663 114.554 0.138 0.000 2.746 119 T HA -0.259 4.091 4.350 0.000 0.000 0.267 119 T C 1.839 176.631 174.700 0.152 0.000 1.039 119 T CA 1.745 63.924 62.100 0.132 0.000 1.142 119 T CB -0.396 68.550 68.868 0.129 0.000 0.866 119 T HN 0.412 nan 8.240 nan 0.000 0.444 120 H N 1.273 120.389 119.070 0.076 0.000 2.267 120 H HA -0.013 4.543 4.556 0.000 0.000 0.297 120 H C 2.021 177.429 175.328 0.132 0.000 1.080 120 H CA 1.623 57.730 56.048 0.099 0.000 1.278 120 H CB -0.623 29.160 29.762 0.035 0.000 1.365 120 H HN 0.251 nan 8.280 nan 0.000 0.489 121 L N -0.054 121.205 121.223 0.061 0.000 2.042 121 L HA -0.236 4.104 4.340 0.000 0.000 0.210 121 L C 2.666 179.565 176.870 0.048 0.000 1.076 121 L CA 1.747 56.591 54.840 0.007 0.000 0.749 121 L CB -0.537 41.542 42.059 0.033 0.000 0.893 121 L HN 0.448 nan 8.230 nan 0.000 0.432 122 Q N -0.406 119.432 119.800 0.063 0.000 2.167 122 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 122 Q C 2.149 178.176 176.000 0.044 0.000 0.970 122 Q CA 1.114 56.952 55.803 0.059 0.000 0.855 122 Q CB -0.098 28.678 28.738 0.063 0.000 0.911 122 Q HN 0.593 nan 8.270 nan 0.000 0.438 123 Q N -0.660 119.167 119.800 0.044 0.000 2.436 123 Q HA -0.103 4.237 4.340 0.000 0.000 0.209 123 Q C 0.405 176.365 176.000 -0.066 0.000 0.965 123 Q CA 0.695 56.498 55.803 -0.000 0.000 0.910 123 Q CB 0.237 28.986 28.738 0.019 0.000 0.980 123 Q HN 0.405 nan 8.270 nan 0.000 0.491 124 Y N 0.615 120.835 120.300 -0.134 0.000 2.532 124 Y HA 0.125 4.675 4.550 0.000 0.000 0.283 124 Y C -0.169 175.692 175.900 -0.065 0.000 1.181 124 Y CA -0.169 57.855 58.100 -0.126 0.000 1.256 124 Y CB -0.189 38.153 38.460 -0.197 0.000 1.112 124 Y HN 0.164 nan 8.280 nan 0.000 0.521 125 N N -0.069 118.656 118.700 0.040 0.000 2.776 125 N HA -0.180 4.560 4.740 0.000 0.000 0.249 125 N C -1.183 174.362 175.510 0.059 0.000 1.111 125 N CA 0.186 53.255 53.050 0.033 0.000 0.711 125 N CB -0.419 38.075 38.487 0.012 0.000 1.065 125 N HN -0.008 nan 8.380 nan 0.000 0.556 126 K N 1.563 122.006 120.400 0.071 0.000 2.235 126 K HA 0.306 4.626 4.320 0.000 0.000 0.266 126 K C 0.065 176.714 176.600 0.081 0.000 0.980 126 K CA -0.230 56.100 56.287 0.073 0.000 0.849 126 K CB 1.152 33.690 32.500 0.063 0.000 1.098 126 K HN 0.193 nan 8.250 nan 0.000 0.445 127 E N 1.425 121.686 120.200 0.102 0.000 2.338 127 E HA 0.181 4.531 4.350 0.000 0.000 0.272 127 E C -0.382 176.311 176.600 0.155 0.000 1.029 127 E CA -0.454 56.034 56.400 0.146 0.000 0.872 127 E CB 1.132 30.964 29.700 0.220 0.000 1.015 127 E HN 0.115 nan 8.360 nan 0.000 0.417 128 V N 4.789 124.803 119.914 0.166 0.000 2.435 128 V HA 0.314 4.434 4.120 0.000 0.000 0.290 128 V C 0.015 176.235 176.094 0.210 0.000 1.030 128 V CA -0.574 61.814 62.300 0.146 0.000 0.881 128 V CB 1.251 33.133 31.823 0.099 0.000 0.983 128 V HN 0.565 nan 8.190 nan 0.000 0.445 129 I N 5.855 126.521 120.570 0.160 0.000 2.405 129 I HA 0.417 4.587 4.170 0.000 0.000 0.280 129 I C -0.373 175.828 176.117 0.139 0.000 1.027 129 I CA -0.201 61.200 61.300 0.169 0.000 1.161 129 I CB 1.137 39.191 38.000 0.090 0.000 1.300 129 I HN 0.436 nan 8.210 nan 0.000 0.463 130 I N 5.839 126.493 120.570 0.139 0.000 2.371 130 I HA 0.233 4.403 4.170 0.000 0.000 0.290 130 I C 0.503 176.711 176.117 0.152 0.000 1.028 130 I CA 0.053 61.432 61.300 0.132 0.000 1.345 130 I CB 1.028 39.081 38.000 0.087 0.000 1.407 130 I HN 0.562 nan 8.210 nan 0.000 0.501 131 S N 5.199 121.020 115.700 0.202 0.000 2.599 131 S HA 0.541 5.011 4.470 0.000 0.000 0.294 131 S C -0.927 173.842 174.600 0.283 0.000 1.094 131 S CA -0.765 57.543 58.200 0.180 0.000 0.931 131 S CB 2.374 65.688 63.200 0.190 0.000 1.093 131 S HN 0.702 nan 8.310 nan 0.000 0.488 132 H N 0.807 119.893 119.070 0.027 0.000 2.877 132 H HA 0.416 4.972 4.556 0.000 0.000 0.347 132 H C -1.688 173.556 175.328 -0.140 0.000 1.042 132 H CA -0.331 55.776 56.048 0.099 0.000 1.276 132 H CB 1.357 31.213 29.762 0.157 0.000 1.681 132 H HN 0.869 nan 8.280 nan 0.000 0.521 133 H N 2.815 121.581 119.070 -0.506 0.000 2.538 133 H HA 0.264 4.820 4.556 0.000 0.000 0.353 133 H C -0.246 174.834 175.328 -0.414 0.000 1.109 133 H CA -0.753 55.063 56.048 -0.386 0.000 1.192 133 H CB 1.446 31.127 29.762 -0.134 0.000 1.555 133 H HN 0.461 nan 8.280 nan 0.000 0.518 134 N N 3.155 121.713 118.700 -0.236 0.000 2.577 134 N HA 0.074 4.814 4.740 0.000 0.000 0.275 134 N C -0.835 174.595 175.510 -0.133 0.000 1.091 134 N CA -0.298 52.693 53.050 -0.097 0.000 0.843 134 N CB 0.264 38.719 38.487 -0.052 0.000 1.295 134 N HN 0.422 nan 8.380 nan 0.000 0.530 135 F N 1.175 121.099 119.950 -0.044 0.000 2.780 135 F HA 0.201 4.728 4.527 0.000 0.000 0.299 135 F C 1.702 177.505 175.800 0.004 0.000 1.146 135 F CA 0.146 58.130 58.000 -0.025 0.000 1.428 135 F CB 0.500 39.474 39.000 -0.043 0.000 1.115 135 F HN 0.403 nan 8.300 nan 0.000 0.583 136 E N 0.081 120.372 120.200 0.152 0.000 2.060 136 E HA 0.036 4.386 4.350 0.000 0.000 0.189 136 E C 1.082 177.746 176.600 0.106 0.000 0.974 136 E CA 1.022 57.501 56.400 0.131 0.000 0.808 136 E CB -0.048 29.707 29.700 0.092 0.000 0.768 136 E HN 0.304 nan 8.360 nan 0.000 0.453 137 S N -2.297 113.378 115.700 -0.041 0.000 2.800 137 S HA 0.508 4.978 4.470 0.000 0.000 0.293 137 S C -0.803 173.670 174.600 -0.211 0.000 1.209 137 S CA -0.956 57.080 58.200 -0.273 0.000 0.884 137 S CB 1.517 64.519 63.200 -0.330 0.000 1.244 137 S HN -0.147 nan 8.310 nan 0.000 0.540 138 T N 2.928 117.327 114.554 -0.257 0.000 2.864 138 T HA 0.606 4.956 4.350 0.000 0.000 0.310 138 T C -2.799 171.832 174.700 -0.115 0.000 1.040 138 T CA -0.819 61.185 62.100 -0.160 0.000 0.977 138 T CB 1.063 69.840 68.868 -0.152 0.000 0.976 138 T HN 0.394 nan 8.240 nan 0.000 0.459 139 P HA 0.159 nan 4.420 nan 0.000 0.269 139 P C -2.442 174.836 177.300 -0.038 0.000 1.211 139 P CA -0.986 62.092 63.100 -0.037 0.000 0.781 139 P CB -0.184 31.514 31.700 -0.004 0.000 0.877 140 P HA -0.024 nan 4.420 nan 0.000 0.269 140 P C 1.253 178.547 177.300 -0.010 0.000 1.217 140 P CA 0.008 63.096 63.100 -0.020 0.000 0.783 140 P CB 0.328 32.019 31.700 -0.015 0.000 0.898 141 L N 1.399 122.618 121.223 -0.007 0.000 1.976 141 L HA -0.317 4.023 4.340 0.000 0.000 0.223 141 L C 1.472 178.361 176.870 0.031 0.000 1.081 141 L CA 2.167 57.013 54.840 0.009 0.000 0.784 141 L CB -0.636 41.428 42.059 0.008 0.000 0.896 141 L HN 0.397 nan 8.230 nan 0.000 0.438 142 D N -0.395 120.019 120.400 0.023 0.000 2.172 142 D HA -0.213 4.427 4.640 0.000 0.000 0.196 142 D C 2.127 178.467 176.300 0.067 0.000 0.999 142 D CA 1.301 55.320 54.000 0.031 0.000 0.856 142 D CB -0.115 40.679 40.800 -0.009 0.000 0.934 142 D HN 0.475 nan 8.370 nan 0.000 0.453 143 E N 0.476 120.706 120.200 0.051 0.000 2.031 143 E HA -0.119 4.231 4.350 0.000 0.000 0.193 143 E C 2.641 179.300 176.600 0.098 0.000 0.994 143 E CA 0.324 56.781 56.400 0.095 0.000 0.800 143 E CB -0.479 29.253 29.700 0.053 0.000 0.752 143 E HN 0.363 nan 8.360 nan 0.000 0.447 144 L N 1.024 122.258 121.223 0.019 0.000 1.997 144 L HA -0.287 4.053 4.340 0.000 0.000 0.216 144 L C 2.756 179.607 176.870 -0.031 0.000 1.074 144 L CA 1.695 56.488 54.840 -0.078 0.000 0.763 144 L CB -0.712 41.312 42.059 -0.058 0.000 0.890 144 L HN 0.158 nan 8.230 nan 0.000 0.434 145 Q N -1.027 118.859 119.800 0.143 0.000 2.135 145 Q HA -0.240 4.100 4.340 0.000 0.000 0.204 145 Q C 2.165 178.352 176.000 0.312 0.000 0.981 145 Q CA 1.708 57.681 55.803 0.285 0.000 0.856 145 Q CB -0.258 28.617 28.738 0.228 0.000 0.902 145 Q HN 0.391 nan 8.270 nan 0.000 0.425 146 F N 1.352 121.351 119.950 0.082 0.000 2.146 146 F HA -0.195 4.332 4.527 0.000 0.000 0.298 146 F C 1.859 177.703 175.800 0.074 0.000 1.096 146 F CA 0.874 58.938 58.000 0.106 0.000 1.275 146 F CB -0.112 38.919 39.000 0.051 0.000 1.008 146 F HN -0.022 nan 8.300 nan 0.000 0.480 147 I N -0.381 120.103 120.570 -0.143 0.000 2.208 147 I HA -0.326 3.844 4.170 0.000 0.000 0.245 147 I C 2.552 178.365 176.117 -0.506 0.000 1.097 147 I CA 1.575 62.580 61.300 -0.492 0.000 1.363 147 I CB -1.672 36.040 38.000 -0.480 0.000 1.051 147 I HN 0.153 nan 8.210 nan 0.000 0.413 148 F N 0.002 119.818 119.950 -0.223 0.000 2.186 148 F HA -0.274 4.253 4.527 0.000 0.000 0.299 148 F C 2.529 178.305 175.800 -0.041 0.000 1.090 148 F CA 0.864 58.734 58.000 -0.217 0.000 1.307 148 F CB -0.402 38.496 39.000 -0.169 0.000 1.019 148 F HN -0.021 nan 8.300 nan 0.000 0.489 149 F N 1.376 121.388 119.950 0.104 0.000 2.134 149 F HA -0.178 4.349 4.527 0.000 0.000 0.299 149 F C 2.164 177.894 175.800 -0.118 0.000 1.097 149 F CA 1.718 59.752 58.000 0.058 0.000 1.264 149 F CB -0.449 38.583 39.000 0.054 0.000 1.001 149 F HN -0.255 nan 8.300 nan 0.000 0.479 150 K N -0.309 119.806 120.400 -0.474 0.000 2.103 150 K HA -0.110 4.210 4.320 0.000 0.000 0.204 150 K C 2.159 178.474 176.600 -0.474 0.000 1.052 150 K CA 1.625 57.553 56.287 -0.598 0.000 0.945 150 K CB -0.193 31.945 32.500 -0.604 0.000 0.722 150 K HN 0.349 nan 8.250 nan 0.000 0.443 151 M N 0.903 120.166 119.600 -0.562 0.000 2.117 151 M HA -0.194 4.286 4.480 0.000 0.000 0.262 151 M C 2.069 178.366 176.300 -0.005 0.000 1.065 151 M CA 1.562 56.656 55.300 -0.343 0.000 1.114 151 M CB -0.318 32.048 32.600 -0.390 0.000 1.361 151 M HN 0.091 nan 8.290 nan 0.000 0.408 152 Q N 0.097 119.884 119.800 -0.023 0.000 2.488 152 Q HA -0.033 4.307 4.340 0.000 0.000 0.211 152 Q C 1.417 177.391 176.000 -0.045 0.000 0.967 152 Q CA 1.015 56.860 55.803 0.069 0.000 0.926 152 Q CB -0.400 28.489 28.738 0.253 0.000 0.992 152 Q HN 0.165 nan 8.270 nan 0.000 0.506 153 K N 0.196 120.477 120.400 -0.197 0.000 2.148 153 K HA -0.039 4.281 4.320 0.000 0.000 0.204 153 K C 0.912 177.350 176.600 -0.270 0.000 1.050 153 K CA 0.864 56.945 56.287 -0.343 0.000 0.942 153 K CB -0.207 31.966 32.500 -0.546 0.000 0.724 153 K HN 0.385 nan 8.250 nan 0.000 0.446 154 F N 0.975 120.892 119.950 -0.056 0.000 2.802 154 F HA 0.016 4.543 4.527 0.000 0.000 0.300 154 F C 0.067 175.875 175.800 0.013 0.000 1.168 154 F CA -0.101 57.906 58.000 0.012 0.000 1.433 154 F CB -0.696 38.344 39.000 0.068 0.000 1.115 154 F HN 0.073 nan 8.300 nan 0.000 0.582 155 N N -0.568 118.211 118.700 0.130 0.000 2.696 155 N HA -0.159 4.581 4.740 0.000 0.000 0.256 155 N C -2.626 172.947 175.510 0.105 0.000 1.031 155 N CA 0.349 53.450 53.050 0.085 0.000 0.730 155 N CB -1.112 37.402 38.487 0.045 0.000 0.894 155 N HN 0.213 nan 8.380 nan 0.000 0.544 156 P HA 0.200 nan 4.420 nan 0.000 0.282 156 P C 0.183 177.528 177.300 0.074 0.000 1.287 156 P CA -0.166 63.004 63.100 0.118 0.000 0.792 156 P CB 0.908 32.692 31.700 0.140 0.000 1.163 157 E N -1.474 118.773 120.200 0.079 0.000 2.230 157 E HA 0.060 4.411 4.350 0.000 0.000 0.192 157 E C -0.331 176.109 176.600 -0.267 0.000 0.987 157 E CA 1.224 57.572 56.400 -0.086 0.000 0.841 157 E CB -0.279 29.398 29.700 -0.038 0.000 0.783 157 E HN 0.438 nan 8.360 nan 0.000 0.481 158 Y N -1.270 119.069 120.300 0.065 0.000 2.504 158 Y HA 0.418 4.968 4.550 0.000 0.000 0.344 158 Y C -0.747 175.177 175.900 0.039 0.000 1.023 158 Y CA -1.600 56.533 58.100 0.054 0.000 1.020 158 Y CB 1.831 40.329 38.460 0.064 0.000 1.282 158 Y HN -0.310 nan 8.280 nan 0.000 0.454 159 V N 0.330 120.327 119.914 0.139 0.000 2.495 159 V HA 0.696 4.816 4.120 0.000 0.000 0.298 159 V C -0.826 175.333 176.094 0.109 0.000 1.031 159 V CA -1.100 61.236 62.300 0.060 0.000 0.871 159 V CB 1.580 33.337 31.823 -0.110 0.000 0.988 159 V HN 0.797 nan 8.190 nan 0.000 0.432 160 K N 4.160 124.641 120.400 0.136 0.000 2.426 160 K HA 0.765 5.085 4.320 0.000 0.000 0.254 160 K C -2.079 174.521 176.600 0.001 0.000 0.936 160 K CA -0.836 55.513 56.287 0.103 0.000 0.801 160 K CB 2.269 34.798 32.500 0.050 0.000 1.139 160 K HN 0.778 nan 8.250 nan 0.000 0.424 161 L N 3.512 124.714 121.223 -0.035 0.000 2.406 161 L HA 0.658 4.998 4.340 0.000 0.000 0.272 161 L C -1.674 175.023 176.870 -0.287 0.000 0.980 161 L CA -0.151 54.531 54.840 -0.264 0.000 0.831 161 L CB 1.772 43.435 42.059 -0.660 0.000 1.253 161 L HN 0.732 nan 8.230 nan 0.000 0.406 162 A N 5.301 127.853 122.820 -0.446 0.000 2.318 162 A HA 0.834 5.154 4.320 0.000 0.000 0.317 162 A C -0.931 176.421 177.584 -0.386 0.000 1.159 162 A CA -0.178 51.595 52.037 -0.440 0.000 0.799 162 A CB 1.288 19.921 19.000 -0.612 0.000 1.194 162 A HN 1.176 nan 8.150 nan 0.000 0.479 163 V N -0.033 119.705 119.914 -0.292 0.000 3.102 163 V HA 0.865 4.985 4.120 0.000 0.000 0.312 163 V C -0.510 175.451 176.094 -0.222 0.000 1.135 163 V CA -1.065 61.090 62.300 -0.242 0.000 1.022 163 V CB 1.883 33.604 31.823 -0.169 0.000 1.056 163 V HN 0.902 nan 8.190 nan 0.000 0.436 164 M N 5.150 124.642 119.600 -0.179 0.000 2.088 164 M HA 0.638 5.118 4.480 0.000 0.000 0.346 164 M C -2.730 173.521 176.300 -0.081 0.000 1.111 164 M CA -2.426 52.813 55.300 -0.102 0.000 1.017 164 M CB 1.562 34.150 32.600 -0.021 0.000 1.568 164 M HN 0.651 nan 8.290 nan 0.000 0.445 165 P HA 0.208 nan 4.420 nan 0.000 0.281 165 P C -0.767 176.638 177.300 0.176 0.000 1.249 165 P CA 0.079 63.173 63.100 -0.009 0.000 0.810 165 P CB 0.834 32.527 31.700 -0.012 0.000 1.008 166 H N 0.345 119.404 119.070 -0.019 0.000 3.170 166 H HA 0.152 4.708 4.556 0.000 0.000 0.264 166 H C 0.324 175.645 175.328 -0.011 0.000 1.113 166 H CA -0.368 55.674 56.048 -0.011 0.000 1.194 166 H CB 0.740 30.497 29.762 -0.007 0.000 1.553 166 H HN 0.560 nan 8.280 nan 0.000 0.538 167 N N -1.054 117.706 118.700 0.101 0.000 3.106 167 N HA 0.093 4.833 4.740 0.000 0.000 0.253 167 N C -0.203 175.317 175.510 0.016 0.000 1.506 167 N CA -0.823 52.256 53.050 0.048 0.000 0.876 167 N CB 1.229 39.742 38.487 0.043 0.000 1.452 167 N HN -0.267 nan 8.380 nan 0.000 0.542 168 K N -0.649 119.755 120.400 0.006 0.000 2.097 168 K HA 0.039 4.359 4.320 0.000 0.000 0.205 168 K C 0.749 177.336 176.600 -0.021 0.000 1.050 168 K CA 1.234 57.516 56.287 -0.008 0.000 0.938 168 K CB -0.277 32.219 32.500 -0.005 0.000 0.718 168 K HN 0.389 nan 8.250 nan 0.000 0.442 169 N N 1.362 120.052 118.700 -0.017 0.000 2.166 169 N HA -0.141 4.599 4.740 0.000 0.000 0.186 169 N C 1.159 176.647 175.510 -0.037 0.000 1.019 169 N CA 1.207 54.242 53.050 -0.026 0.000 0.856 169 N CB -0.285 38.192 38.487 -0.018 0.000 0.993 169 N HN 0.160 nan 8.380 nan 0.000 0.426 170 D N 0.259 120.637 120.400 -0.037 0.000 2.144 170 D HA -0.074 4.566 4.640 0.000 0.000 0.199 170 D C 1.993 178.256 176.300 -0.061 0.000 0.984 170 D CA 0.528 54.495 54.000 -0.055 0.000 0.834 170 D CB -0.103 40.658 40.800 -0.066 0.000 0.955 170 D HN 0.051 nan 8.370 nan 0.000 0.465 171 V N 0.778 120.659 119.914 -0.055 0.000 2.379 171 V HA -0.153 3.967 4.120 0.000 0.000 0.245 171 V C 2.594 178.630 176.094 -0.098 0.000 1.044 171 V CA 0.910 63.168 62.300 -0.070 0.000 1.036 171 V CB -0.379 31.409 31.823 -0.058 0.000 0.664 171 V HN 0.187 nan 8.190 nan 0.000 0.453 172 L N 0.141 121.309 121.223 -0.092 0.000 2.093 172 L HA -0.163 4.177 4.340 0.000 0.000 0.208 172 L C 2.259 179.066 176.870 -0.105 0.000 1.085 172 L CA 1.817 56.586 54.840 -0.119 0.000 0.755 172 L CB -0.764 41.244 42.059 -0.085 0.000 0.904 172 L HN 0.450 nan 8.230 nan 0.000 0.435 173 N N -0.148 118.510 118.700 -0.069 0.000 2.106 173 N HA -0.187 4.553 4.740 0.000 0.000 0.188 173 N C 1.898 177.387 175.510 -0.034 0.000 1.029 173 N CA 0.600 53.623 53.050 -0.044 0.000 0.848 173 N CB -0.040 38.426 38.487 -0.035 0.000 1.007 173 N HN 0.196 nan 8.380 nan 0.000 0.423 174 L N 1.829 123.023 121.223 -0.049 0.000 2.012 174 L HA -0.143 4.197 4.340 0.000 0.000 0.210 174 L C 1.836 178.696 176.870 -0.018 0.000 1.073 174 L CA 1.673 56.497 54.840 -0.026 0.000 0.748 174 L CB -0.886 41.140 42.059 -0.054 0.000 0.891 174 L HN 0.277 nan 8.230 nan 0.000 0.431 175 L N -0.390 120.764 121.223 -0.115 0.000 2.046 175 L HA -0.245 4.095 4.340 0.000 0.000 0.208 175 L C 2.687 179.453 176.870 -0.173 0.000 1.077 175 L CA 1.432 56.133 54.840 -0.233 0.000 0.747 175 L CB -0.534 41.212 42.059 -0.522 0.000 0.896 175 L HN 0.360 nan 8.230 nan 0.000 0.432 176 Q N 0.361 120.090 119.800 -0.119 0.000 2.050 176 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 176 Q C 2.225 178.255 176.000 0.049 0.000 0.980 176 Q CA 2.093 57.873 55.803 -0.039 0.000 0.840 176 Q CB -0.284 28.437 28.738 -0.027 0.000 0.898 176 Q HN 0.405 nan 8.270 nan 0.000 0.424 177 A N 0.846 123.721 122.820 0.092 0.000 1.883 177 A HA -0.235 4.085 4.320 0.000 0.000 0.217 177 A C 2.190 179.909 177.584 0.224 0.000 1.186 177 A CA 2.191 54.352 52.037 0.206 0.000 0.624 177 A CB -0.920 18.243 19.000 0.271 0.000 0.822 177 A HN 0.711 nan 8.150 nan 0.000 0.444 178 M N -1.152 118.552 119.600 0.173 0.000 2.175 178 M HA -0.083 4.397 4.480 0.000 0.000 0.264 178 M C 2.139 178.480 176.300 0.068 0.000 1.063 178 M CA 2.374 57.683 55.300 0.014 0.000 1.119 178 M CB -0.260 32.370 32.600 0.050 0.000 1.377 178 M HN 0.290 nan 8.290 nan 0.000 0.415 179 S N -0.104 115.663 115.700 0.112 0.000 2.368 179 S HA -0.114 4.356 4.470 0.000 0.000 0.224 179 S C 1.766 176.435 174.600 0.115 0.000 1.029 179 S CA 1.922 60.213 58.200 0.151 0.000 0.988 179 S CB -0.491 62.833 63.200 0.206 0.000 0.838 179 S HN 0.710 nan 8.310 nan 0.000 0.462 180 T N 1.187 115.805 114.554 0.107 0.000 2.777 180 T HA -0.021 4.329 4.350 0.000 0.000 0.266 180 T C 1.337 176.085 174.700 0.079 0.000 1.040 180 T CA 1.310 63.461 62.100 0.085 0.000 1.141 180 T CB -0.510 68.411 68.868 0.088 0.000 0.868 180 T HN 0.518 nan 8.240 nan 0.000 0.444 181 F N 1.694 121.614 119.950 -0.050 0.000 2.126 181 F HA -0.165 4.362 4.527 0.000 0.000 0.299 181 F C 2.725 178.466 175.800 -0.099 0.000 1.096 181 F CA 1.541 59.475 58.000 -0.111 0.000 1.255 181 F CB -0.461 38.340 39.000 -0.332 0.000 0.997 181 F HN 0.086 nan 8.300 nan 0.000 0.479 182 S N -0.100 115.681 115.700 0.135 0.000 2.370 182 S HA -0.214 4.256 4.470 0.000 0.000 0.226 182 S C 1.731 176.317 174.600 -0.023 0.000 1.033 182 S CA 1.813 60.054 58.200 0.068 0.000 1.011 182 S CB -0.576 62.679 63.200 0.091 0.000 0.852 182 S HN 0.497 nan 8.310 nan 0.000 0.457 183 D N 0.204 120.593 120.400 -0.019 0.000 2.269 183 D HA -0.024 4.616 4.640 0.000 0.000 0.208 183 D C 1.993 178.248 176.300 -0.075 0.000 0.963 183 D CA 1.594 55.575 54.000 -0.031 0.000 0.864 183 D CB -0.178 40.619 40.800 -0.005 0.000 0.936 183 D HN 0.718 nan 8.370 nan 0.000 0.505 184 T N -2.331 112.139 114.554 -0.139 0.000 3.205 184 T HA 0.130 4.480 4.350 0.000 0.000 0.238 184 T C 0.883 175.428 174.700 -0.259 0.000 0.974 184 T CA -0.378 61.619 62.100 -0.171 0.000 1.246 184 T CB 0.127 68.904 68.868 -0.152 0.000 1.007 184 T HN -0.230 nan 8.240 nan 0.000 0.414 185 M N 2.857 122.156 119.600 -0.502 0.000 2.252 185 M HA 0.260 4.740 4.480 0.000 0.000 0.333 185 M C -0.175 175.919 176.300 -0.343 0.000 1.111 185 M CA -0.243 54.709 55.300 -0.580 0.000 1.140 185 M CB 0.075 31.863 32.600 -1.352 0.000 1.538 185 M HN 0.259 nan 8.290 nan 0.000 0.448 186 D N 1.841 122.117 120.400 -0.206 0.000 2.943 186 D HA 0.312 4.952 4.640 0.000 0.000 0.249 186 D C -1.421 174.835 176.300 -0.072 0.000 1.231 186 D CA 0.026 53.958 54.000 -0.113 0.000 0.979 186 D CB 0.153 40.905 40.800 -0.080 0.000 1.053 186 D HN 0.566 nan 8.370 nan 0.000 0.504 187 C N 1.533 120.808 119.300 -0.042 0.000 3.090 187 C HA 0.438 4.898 4.460 0.000 0.000 0.347 187 C C -0.924 174.144 174.990 0.131 0.000 1.147 187 C CA -1.053 57.993 59.018 0.047 0.000 1.305 187 C CB 0.724 28.555 27.740 0.152 0.000 1.692 187 C HN 0.257 nan 8.230 nan 0.000 0.506 188 K N 2.662 123.050 120.400 -0.020 0.000 2.326 188 K HA 0.521 4.841 4.320 0.000 0.000 0.275 188 K C -0.354 176.288 176.600 0.069 0.000 1.018 188 K CA -0.156 56.119 56.287 -0.020 0.000 0.962 188 K CB 1.465 33.787 32.500 -0.298 0.000 0.953 188 K HN 0.580 nan 8.250 nan 0.000 0.475 189 V N 2.797 122.739 119.914 0.046 0.000 2.864 189 V HA 0.539 4.659 4.120 0.000 0.000 0.314 189 V C -1.347 174.735 176.094 -0.020 0.000 1.073 189 V CA -0.702 61.487 62.300 -0.185 0.000 0.956 189 V CB 2.118 33.600 31.823 -0.569 0.000 1.023 189 V HN 0.442 nan 8.190 nan 0.000 0.435 190 V N 4.931 124.842 119.914 -0.005 0.000 2.524 190 V HA 0.755 4.875 4.120 0.000 0.000 0.297 190 V C 0.348 176.516 176.094 0.124 0.000 1.035 190 V CA 0.056 62.417 62.300 0.102 0.000 0.867 190 V CB 1.461 33.387 31.823 0.172 0.000 1.004 190 V HN 1.121 nan 8.190 nan 0.000 0.426 191 G N 5.161 114.030 108.800 0.116 0.000 2.478 191 G HA2 0.799 4.759 3.960 0.000 0.000 0.317 191 G HA3 0.799 4.759 3.960 0.000 0.000 0.317 191 G C -1.030 173.900 174.900 0.050 0.000 1.259 191 G CA -0.451 44.739 45.100 0.150 0.000 0.933 191 G HN 0.599 nan 8.290 nan 0.000 0.478 192 I N 1.339 121.896 120.570 -0.023 0.000 2.499 192 I HA 0.323 4.493 4.170 0.000 0.000 0.288 192 I C -0.145 175.906 176.117 -0.110 0.000 1.048 192 I CA -0.783 60.474 61.300 -0.071 0.000 1.062 192 I CB 2.440 40.363 38.000 -0.129 0.000 1.238 192 I HN 0.432 nan 8.210 nan 0.000 0.426 193 S N 7.540 123.190 115.700 -0.084 0.000 2.448 193 S HA 0.587 5.057 4.470 0.000 0.000 0.320 193 S C -0.069 174.480 174.600 -0.086 0.000 1.071 193 S CA -0.677 57.468 58.200 -0.093 0.000 1.113 193 S CB 0.393 63.551 63.200 -0.070 0.000 0.972 193 S HN 0.481 nan 8.310 nan 0.000 0.465 194 M N 3.494 123.024 119.600 -0.118 0.000 2.103 194 M HA 0.314 4.794 4.480 0.000 0.000 0.291 194 M C 0.819 177.096 176.300 -0.040 0.000 1.216 194 M CA 0.208 55.450 55.300 -0.095 0.000 1.132 194 M CB 0.497 32.999 32.600 -0.164 0.000 1.396 194 M HN 1.047 nan 8.290 nan 0.000 0.479 195 S N -0.709 114.983 115.700 -0.013 0.000 3.914 195 S HA -0.182 4.288 4.470 0.000 0.000 0.674 195 S C 0.303 174.908 174.600 0.009 0.000 1.528 195 S CA 0.574 58.781 58.200 0.011 0.000 1.636 195 S CB -0.457 62.755 63.200 0.021 0.000 0.356 195 S HN 0.971 nan 8.310 nan 0.000 1.280 196 K N 0.181 120.591 120.400 0.016 0.000 2.097 196 K HA 0.019 4.339 4.320 0.000 0.000 0.206 196 K C 2.241 178.849 176.600 0.013 0.000 1.049 196 K CA 1.514 57.810 56.287 0.016 0.000 0.933 196 K CB -0.382 32.129 32.500 0.018 0.000 0.717 196 K HN 0.555 nan 8.250 nan 0.000 0.442 197 L N 0.094 121.324 121.223 0.011 0.000 2.129 197 L HA -0.137 4.203 4.340 0.000 0.000 0.212 197 L C 1.801 178.670 176.870 -0.001 0.000 1.087 197 L CA 1.817 56.662 54.840 0.009 0.000 0.757 197 L CB -0.386 41.682 42.059 0.014 0.000 0.896 197 L HN 0.445 nan 8.230 nan 0.000 0.434 198 G N -1.438 107.357 108.800 -0.008 0.000 3.189 198 G HA2 -0.044 3.916 3.960 0.000 0.000 0.225 198 G HA3 -0.044 3.916 3.960 0.000 0.000 0.225 198 G C 1.211 176.101 174.900 -0.016 0.000 1.159 198 G CA -0.191 44.896 45.100 -0.021 0.000 0.763 198 G HN 0.243 nan 8.290 nan 0.000 0.549 199 L N 1.042 122.265 121.223 -0.001 0.000 2.129 199 L HA -0.087 4.253 4.340 0.000 0.000 0.212 199 L C 2.309 179.180 176.870 0.003 0.000 1.087 199 L CA 1.257 56.102 54.840 0.009 0.000 0.757 199 L CB -0.174 41.898 42.059 0.022 0.000 0.896 199 L HN 0.241 nan 8.230 nan 0.000 0.434 200 I N -0.732 119.833 120.570 -0.009 0.000 2.335 200 I HA -0.285 3.885 4.170 0.000 0.000 0.251 200 I C 2.474 178.569 176.117 -0.037 0.000 1.129 200 I CA 1.861 63.142 61.300 -0.031 0.000 1.402 200 I CB -0.696 37.289 38.000 -0.025 0.000 1.069 200 I HN 0.630 nan 8.210 nan 0.000 0.424 201 S N 0.968 116.653 115.700 -0.025 0.000 2.399 201 S HA -0.176 4.294 4.470 0.000 0.000 0.231 201 S C 2.074 176.684 174.600 0.017 0.000 1.022 201 S CA 0.803 58.999 58.200 -0.008 0.000 0.983 201 S CB -0.499 62.687 63.200 -0.024 0.000 0.803 201 S HN 0.524 nan 8.310 nan 0.000 0.480 202 R N 0.976 121.484 120.500 0.013 0.000 2.093 202 R HA 0.020 4.360 4.340 0.000 0.000 0.224 202 R C 2.807 179.126 176.300 0.031 0.000 1.101 202 R CA 1.647 57.770 56.100 0.037 0.000 0.979 202 R CB -0.707 29.620 30.300 0.045 0.000 0.877 202 R HN 0.775 nan 8.270 nan 0.000 0.441 203 T N -1.946 112.608 114.554 -0.000 0.000 2.937 203 T HA 0.124 4.474 4.350 0.000 0.000 0.260 203 T C 1.747 176.356 174.700 -0.152 0.000 1.051 203 T CA 0.740 62.839 62.100 -0.001 0.000 1.141 203 T CB 0.171 69.073 68.868 0.056 0.000 0.879 203 T HN 0.155 nan 8.240 nan 0.000 0.459 204 A N 0.656 123.294 122.820 -0.304 0.000 2.415 204 A HA 0.390 4.710 4.320 0.000 0.000 0.248 204 A C 2.043 179.587 177.584 -0.067 0.000 1.299 204 A CA 0.321 52.110 52.037 -0.413 0.000 0.899 204 A CB -0.447 18.252 19.000 -0.502 0.000 0.997 204 A HN 0.436 nan 8.150 nan 0.000 0.506 205 Q N 0.614 120.420 119.800 0.009 0.000 2.118 205 Q HA -0.199 4.141 4.340 0.000 0.000 0.211 205 Q C 1.830 177.870 176.000 0.066 0.000 0.998 205 Q CA 2.723 58.573 55.803 0.078 0.000 0.872 205 Q CB -0.862 27.920 28.738 0.073 0.000 0.925 205 Q HN 0.509 nan 8.270 nan 0.000 0.414 206 G N -0.992 107.820 108.800 0.021 0.000 2.443 206 G HA2 -0.146 3.814 3.960 0.000 0.000 0.219 206 G HA3 -0.146 3.814 3.960 0.000 0.000 0.219 206 G C 1.387 176.241 174.900 -0.076 0.000 1.131 206 G CA 0.820 45.921 45.100 0.001 0.000 0.775 206 G HN 0.313 nan 8.290 nan 0.000 0.547 207 V N 0.076 119.881 119.914 -0.183 0.000 2.427 207 V HA -0.028 4.092 4.120 0.000 0.000 0.248 207 V C 1.667 177.416 176.094 -0.576 0.000 1.051 207 V CA 1.062 63.104 62.300 -0.429 0.000 1.048 207 V CB -0.503 30.908 31.823 -0.687 0.000 0.666 207 V HN 0.325 nan 8.190 nan 0.000 0.456 208 F N 0.344 120.284 119.950 -0.016 0.000 2.730 208 F HA 0.550 5.077 4.527 0.000 0.000 0.295 208 F C 1.622 177.426 175.800 0.007 0.000 1.143 208 F CA 0.392 58.389 58.000 -0.005 0.000 1.367 208 F CB 0.050 39.043 39.000 -0.011 0.000 0.970 208 F HN 0.198 nan 8.300 nan 0.000 0.514 209 G N -0.310 108.541 108.800 0.085 0.000 2.217 209 G HA2 -0.230 3.730 3.960 0.000 0.000 0.246 209 G HA3 -0.230 3.730 3.960 0.000 0.000 0.246 209 G C 0.872 175.822 174.900 0.084 0.000 0.990 209 G CA -0.281 44.867 45.100 0.081 0.000 0.627 209 G HN 0.770 nan 8.290 nan 0.000 0.522 210 G N -0.129 108.728 108.800 0.095 0.000 2.491 210 G HA2 0.575 4.535 3.960 0.000 0.000 0.238 210 G HA3 0.575 4.535 3.960 0.000 0.000 0.238 210 G C 1.036 175.999 174.900 0.104 0.000 1.277 210 G CA 0.821 45.976 45.100 0.093 0.000 0.851 210 G HN 1.397 nan 8.290 nan 0.000 0.573 211 A N 1.328 124.231 122.820 0.138 0.000 2.140 211 A HA 0.540 4.860 4.320 0.000 0.000 0.209 211 A C 0.379 178.053 177.584 0.150 0.000 1.181 211 A CA 0.603 52.745 52.037 0.175 0.000 0.824 211 A CB 0.206 19.369 19.000 0.272 0.000 0.879 211 A HN 0.452 nan 8.150 nan 0.000 0.480 212 L N -1.320 119.974 121.223 0.118 0.000 2.409 212 L HA 0.643 4.983 4.340 0.000 0.000 0.262 212 L C -0.456 176.458 176.870 0.075 0.000 0.992 212 L CA 0.032 54.886 54.840 0.025 0.000 0.817 212 L CB 1.977 44.000 42.059 -0.060 0.000 1.350 212 L HN -0.001 nan 8.230 nan 0.000 0.411 213 T N 1.675 116.229 114.554 0.000 0.000 2.991 213 T HA 0.619 4.969 4.350 0.000 0.000 0.303 213 T C -1.420 173.301 174.700 0.035 0.000 1.015 213 T CA -0.284 61.880 62.100 0.108 0.000 1.007 213 T CB 0.352 69.266 68.868 0.077 0.000 1.034 213 T HN 0.205 nan 8.240 nan 0.000 0.446 214 Y N 2.355 122.652 120.300 -0.006 0.000 2.323 214 Y HA 0.693 5.243 4.550 0.000 0.000 0.331 214 Y C 1.017 176.913 175.900 -0.005 0.000 1.092 214 Y CA -0.253 57.840 58.100 -0.011 0.000 1.150 214 Y CB 1.803 40.258 38.460 -0.008 0.000 1.200 214 Y HN 0.883 nan 8.280 nan 0.000 0.472 215 G N 0.236 109.099 108.800 0.105 0.000 2.766 215 G HA2 0.605 4.565 3.960 0.000 0.000 0.288 215 G HA3 0.605 4.565 3.960 0.000 0.000 0.288 215 G C -1.220 173.706 174.900 0.043 0.000 1.408 215 G CA -0.848 44.291 45.100 0.065 0.000 0.852 215 G HN 0.944 nan 8.290 nan 0.000 0.487 216 C N -1.576 117.742 119.300 0.030 0.000 2.668 216 C HA 0.811 5.271 4.460 0.000 0.000 0.355 216 C C 1.041 176.033 174.990 0.003 0.000 1.277 216 C CA -0.734 58.294 59.018 0.017 0.000 1.787 216 C CB 0.692 28.447 27.740 0.025 0.000 2.233 216 C HN 0.476 nan 8.230 nan 0.000 0.495 217 I N 0.763 121.331 120.570 -0.004 0.000 3.172 217 I HA 0.313 4.483 4.170 0.000 0.000 0.278 217 I C 1.849 177.969 176.117 0.006 0.000 1.174 217 I CA 1.807 63.104 61.300 -0.005 0.000 1.445 217 I CB -0.342 37.645 38.000 -0.021 0.000 1.175 217 I HN 1.035 nan 8.210 nan 0.000 0.447 218 G N -1.210 107.594 108.800 0.007 0.000 2.474 218 G HA2 0.183 4.143 3.960 0.000 0.000 0.205 218 G HA3 0.183 4.143 3.960 0.000 0.000 0.205 218 G C -0.308 174.602 174.900 0.016 0.000 1.934 218 G CA -0.009 45.097 45.100 0.011 0.000 0.713 218 G HN 0.084 nan 8.290 nan 0.000 0.773 219 E N 1.107 121.317 120.200 0.016 0.000 2.319 219 E HA 0.505 4.855 4.350 0.000 0.000 0.268 219 E C -2.441 174.174 176.600 0.025 0.000 1.050 219 E CA -2.047 54.366 56.400 0.021 0.000 0.878 219 E CB 1.472 31.184 29.700 0.020 0.000 1.066 219 E HN -0.005 nan 8.360 nan 0.000 0.406 220 P HA 0.030 nan 4.420 nan 0.000 0.267 220 P C -0.220 177.102 177.300 0.037 0.000 1.205 220 P CA 0.059 63.180 63.100 0.035 0.000 0.765 220 P CB 0.636 32.357 31.700 0.035 0.000 0.828 221 Q N 1.337 121.161 119.800 0.040 0.000 2.403 221 Q HA 0.306 4.646 4.340 0.000 0.000 0.203 221 Q C 0.364 176.383 176.000 0.032 0.000 0.932 221 Q CA 0.302 56.126 55.803 0.036 0.000 0.945 221 Q CB 0.360 29.119 28.738 0.035 0.000 1.045 221 Q HN 0.514 nan 8.270 nan 0.000 0.511 222 A N 1.231 124.078 122.820 0.046 0.000 2.605 222 A HA 0.538 4.858 4.320 0.000 0.000 0.294 222 A C -2.740 174.884 177.584 0.067 0.000 1.062 222 A CA -1.326 50.752 52.037 0.068 0.000 0.682 222 A CB 1.080 20.114 19.000 0.057 0.000 1.278 222 A HN -0.142 nan 8.150 nan 0.000 0.410 223 P HA 0.315 nan 4.420 nan 0.000 0.264 223 P C 0.905 178.223 177.300 0.031 0.000 1.229 223 P CA 1.731 64.871 63.100 0.066 0.000 0.780 223 P CB 0.496 32.254 31.700 0.098 0.000 0.808 224 G N 2.487 111.305 108.800 0.030 0.000 2.284 224 G HA2 -0.169 3.791 3.960 0.000 0.000 0.201 224 G HA3 -0.169 3.791 3.960 0.000 0.000 0.201 224 G C 0.136 175.055 174.900 0.032 0.000 0.998 224 G CA -0.501 44.613 45.100 0.023 0.000 0.651 224 G HN 0.542 nan 8.290 nan 0.000 0.489 225 Q N 0.668 120.491 119.800 0.039 0.000 2.421 225 Q HA 0.590 4.930 4.340 0.000 0.000 0.255 225 Q C 0.670 176.696 176.000 0.043 0.000 1.013 225 Q CA 0.790 56.622 55.803 0.049 0.000 0.895 225 Q CB 1.228 30.000 28.738 0.058 0.000 1.271 225 Q HN 0.832 nan 8.270 nan 0.000 0.460 226 I N -2.862 117.735 120.570 0.045 0.000 3.174 226 I HA 0.469 4.639 4.170 0.000 0.000 0.313 226 I C -0.686 175.453 176.117 0.036 0.000 1.155 226 I CA -1.342 59.982 61.300 0.039 0.000 0.977 226 I CB 1.954 39.979 38.000 0.042 0.000 1.248 226 I HN 0.411 nan 8.210 nan 0.000 0.453 227 D N 1.212 121.630 120.400 0.030 0.000 2.472 227 D HA 0.090 4.730 4.640 0.000 0.000 0.237 227 D C 1.364 177.678 176.300 0.024 0.000 1.141 227 D CA 0.273 54.288 54.000 0.025 0.000 0.875 227 D CB 1.393 42.207 40.800 0.024 0.000 1.192 227 D HN 0.532 nan 8.370 nan 0.000 0.450 228 V N 0.871 120.793 119.914 0.014 0.000 2.720 228 V HA -0.183 3.937 4.120 0.000 0.000 0.256 228 V C 1.865 177.968 176.094 0.015 0.000 1.082 228 V CA 1.825 64.129 62.300 0.007 0.000 1.101 228 V CB -1.045 30.767 31.823 -0.018 0.000 0.693 228 V HN 0.607 nan 8.190 nan 0.000 0.479 229 T N 0.411 114.977 114.554 0.020 0.000 2.812 229 T HA -0.118 4.232 4.350 0.000 0.000 0.264 229 T C 1.652 176.367 174.700 0.026 0.000 1.042 229 T CA 1.760 63.874 62.100 0.023 0.000 1.140 229 T CB -0.372 68.511 68.868 0.024 0.000 0.870 229 T HN 0.603 nan 8.240 nan 0.000 0.445 230 D N 0.834 121.251 120.400 0.028 0.000 2.162 230 D HA 0.011 4.652 4.640 0.000 0.000 0.203 230 D C 2.072 178.399 176.300 0.045 0.000 0.967 230 D CA 0.506 54.526 54.000 0.034 0.000 0.840 230 D CB -0.177 40.644 40.800 0.034 0.000 0.972 230 D HN 0.180 nan 8.370 nan 0.000 0.482 231 L N 1.575 122.825 121.223 0.044 0.000 2.056 231 L HA -0.157 4.183 4.340 0.000 0.000 0.207 231 L C 2.168 179.071 176.870 0.055 0.000 1.078 231 L CA 1.706 56.579 54.840 0.055 0.000 0.749 231 L CB -0.468 41.618 42.059 0.045 0.000 0.901 231 L HN -0.213 nan 8.230 nan 0.000 0.433 232 K N 0.140 120.563 120.400 0.039 0.000 2.032 232 K HA -0.137 4.183 4.320 0.000 0.000 0.209 232 K C 1.980 178.605 176.600 0.040 0.000 1.048 232 K CA 1.911 58.220 56.287 0.036 0.000 0.927 232 K CB -0.733 31.784 32.500 0.028 0.000 0.712 232 K HN 0.390 nan 8.250 nan 0.000 0.441 233 A N 0.404 123.245 122.820 0.035 0.000 1.933 233 A HA -0.162 4.158 4.320 0.000 0.000 0.218 233 A C 2.071 179.675 177.584 0.033 0.000 1.175 233 A CA 1.451 53.502 52.037 0.024 0.000 0.628 233 A CB -0.501 18.509 19.000 0.016 0.000 0.814 233 A HN 0.403 nan 8.150 nan 0.000 0.444 234 Q N -0.265 119.578 119.800 0.072 0.000 2.079 234 Q HA -0.092 4.248 4.340 0.000 0.000 0.200 234 Q C 2.280 178.408 176.000 0.214 0.000 0.974 234 Q CA 1.623 57.514 55.803 0.146 0.000 0.840 234 Q CB -0.824 28.033 28.738 0.198 0.000 0.898 234 Q HN 0.479 nan 8.270 nan 0.000 0.430 235 V N 0.811 120.819 119.914 0.155 0.000 2.594 235 V HA -0.179 3.941 4.120 0.000 0.000 0.253 235 V C 2.040 178.193 176.094 0.097 0.000 1.069 235 V CA 1.882 64.269 62.300 0.145 0.000 1.082 235 V CB -0.714 31.162 31.823 0.087 0.000 0.680 235 V HN 0.349 nan 8.190 nan 0.000 0.469 236 T N 0.168 114.753 114.554 0.052 0.000 3.014 236 T HA -0.022 4.328 4.350 0.000 0.000 0.263 236 T C 1.783 176.463 174.700 -0.034 0.000 1.078 236 T CA 0.965 63.071 62.100 0.010 0.000 1.135 236 T CB -0.057 68.813 68.868 0.004 0.000 0.895 236 T HN 0.329 nan 8.240 nan 0.000 0.480 237 L N -0.141 121.034 121.223 -0.080 0.000 2.109 237 L HA 0.221 4.561 4.340 0.000 0.000 0.207 237 L C 0.392 177.072 176.870 -0.317 0.000 1.086 237 L CA 1.253 55.949 54.840 -0.241 0.000 0.760 237 L CB -0.385 41.434 42.059 -0.399 0.000 0.910 237 L HN 0.183 nan 8.230 nan 0.000 0.437 238 Y N 0.000 120.284 120.300 -0.026 0.000 2.660 238 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 238 Y CA 0.000 58.073 58.100 -0.045 0.000 1.940 238 Y CB 0.000 38.435 38.460 -0.042 0.000 1.050 238 Y HN 0.000 nan 8.280 nan 0.000 0.758