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 1fay_1_D DATA FIRST_RESID 1 DATA SEQUENCE ETQSFNFDHF EENSKELNLQ RQASIKSNGV LELTKLTKNG VPVWKSTGRA DATA SEQUENCE LYAEPIKIWD STTGNVASFE TRFSFNITQP YAYPEPADGL TFFMVPPNSP DATA SEQUENCE QGEDGGNLGV FKPPEGDNAF AVEFDTFQNT WDPQVPHIGI DVNSIVSSKT DATA SEQUENCE LHFQLENGGV ANVVIKYDSP TKILNVVLAF HSVGTVYTLS NIVDLKQEFP DATA SEQUENCE NSEWVNVGLS ATTGYQKNAV ETHEIISWSF TSSLQE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.600 176.600 -0.000 0.000 1.382 1 E CA 0.000 56.401 56.400 0.001 0.000 0.976 1 E CB 0.000 29.697 29.700 -0.004 0.000 0.812 2 T N 0.624 115.185 114.554 0.012 0.000 3.291 2 T HA 0.515 4.924 4.350 0.099 0.000 0.344 2 T C -1.496 173.226 174.700 0.037 0.000 1.293 2 T CA -0.428 61.677 62.100 0.009 0.000 1.108 2 T CB 1.637 70.498 68.868 -0.012 0.000 1.231 2 T HN 0.295 nan 8.240 nan 0.000 0.474 3 Q N 1.598 121.431 119.800 0.055 0.000 2.337 3 Q HA 0.810 5.209 4.340 0.099 0.000 0.270 3 Q C -1.069 174.978 176.000 0.078 0.000 1.043 3 Q CA -0.897 54.969 55.803 0.106 0.000 0.794 3 Q CB 2.429 31.276 28.738 0.182 0.000 1.281 3 Q HN 0.572 nan 8.270 nan 0.000 0.446 4 S N 1.613 117.344 115.700 0.053 0.000 2.618 4 S HA 0.875 5.405 4.470 0.099 0.000 0.277 4 S C -1.337 173.255 174.600 -0.013 0.000 1.138 4 S CA -0.811 57.358 58.200 -0.052 0.000 0.844 4 S CB 1.337 64.475 63.200 -0.103 0.000 1.127 4 S HN 0.598 nan 8.310 nan 0.000 0.474 5 F N -0.179 119.602 119.950 -0.281 0.000 2.690 5 F HA 0.789 5.374 4.527 0.097 0.000 0.311 5 F C -1.561 173.903 175.800 -0.559 0.000 1.111 5 F CA -0.738 56.986 58.000 -0.460 0.000 1.003 5 F CB 1.050 39.636 39.000 -0.690 0.000 1.283 5 F HN 0.549 nan 8.300 nan 0.000 0.442 6 N N 2.043 120.486 118.700 -0.428 0.000 2.336 6 N HA 0.642 5.441 4.740 0.099 0.000 0.290 6 N C -2.328 172.846 175.510 -0.559 0.000 1.058 6 N CA -0.661 52.134 53.050 -0.425 0.000 0.865 6 N CB 1.752 40.100 38.487 -0.231 0.000 1.581 6 N HN 0.608 nan 8.380 nan 0.000 0.480 7 F N 1.814 121.742 119.950 -0.038 0.000 2.532 7 F HA 0.255 4.840 4.527 0.097 0.000 0.365 7 F C 0.412 176.089 175.800 -0.206 0.000 1.112 7 F CA -0.991 56.871 58.000 -0.229 0.000 1.082 7 F CB 1.351 40.040 39.000 -0.518 0.000 1.319 7 F HN 0.487 nan 8.300 nan 0.000 0.457 8 D N 0.436 120.855 120.400 0.033 0.000 2.349 8 D HA 0.036 4.735 4.640 0.099 0.000 0.224 8 D C 0.012 176.422 176.300 0.182 0.000 1.029 8 D CA 0.554 54.615 54.000 0.102 0.000 0.879 8 D CB -0.507 40.364 40.800 0.119 0.000 0.906 8 D HN 0.681 nan 8.370 nan 0.000 0.528 9 H N -3.689 115.361 119.070 -0.032 0.000 2.961 9 H HA 0.372 4.987 4.556 0.099 0.000 0.278 9 H C -2.047 173.224 175.328 -0.095 0.000 1.338 9 H CA -1.079 54.969 56.048 -0.001 0.000 1.373 9 H CB -0.424 29.380 29.762 0.069 0.000 1.915 9 H HN -0.200 nan 8.280 nan 0.000 0.500 10 F N 1.362 121.347 119.950 0.057 0.000 2.391 10 F HA 0.574 5.159 4.527 0.098 0.000 0.359 10 F C 0.866 176.655 175.800 -0.018 0.000 1.122 10 F CA 0.495 58.460 58.000 -0.058 0.000 1.120 10 F CB 1.144 40.127 39.000 -0.027 0.000 1.142 10 F HN 0.885 nan 8.300 nan 0.000 0.483 11 E N 1.647 121.878 120.200 0.051 0.000 2.266 11 E HA 0.570 4.979 4.350 0.099 0.000 0.277 11 E C 0.063 176.728 176.600 0.109 0.000 1.018 11 E CA -0.335 56.133 56.400 0.113 0.000 0.840 11 E CB 0.355 30.100 29.700 0.076 0.000 1.082 11 E HN 0.762 nan 8.360 nan 0.000 0.395 12 E N 0.022 120.283 120.200 0.102 0.000 2.392 12 E HA 0.416 4.825 4.350 0.099 0.000 0.264 12 E C 1.065 177.692 176.600 0.045 0.000 1.024 12 E CA 0.563 57.001 56.400 0.063 0.000 0.903 12 E CB -0.875 28.858 29.700 0.056 0.000 0.963 12 E HN 2.262 nan 8.360 nan 0.000 0.432 13 N N -0.624 118.090 118.700 0.023 0.000 2.735 13 N HA 0.073 4.872 4.740 0.099 0.000 0.248 13 N C 0.610 176.130 175.510 0.015 0.000 1.083 13 N CA 1.652 54.709 53.050 0.011 0.000 0.703 13 N CB -2.252 36.243 38.487 0.012 0.000 1.005 13 N HN 2.131 nan 8.380 nan 0.000 0.550 14 S N -0.920 114.793 115.700 0.021 0.000 2.564 14 S HA 0.741 5.270 4.470 0.099 0.000 0.278 14 S C 1.511 176.113 174.600 0.003 0.000 1.333 14 S CA 0.861 59.080 58.200 0.033 0.000 1.048 14 S CB 0.422 63.662 63.200 0.066 0.000 0.900 14 S HN 1.875 nan 8.310 nan 0.000 0.505 15 K N 1.063 121.462 120.400 -0.001 0.000 2.444 15 K HA 0.195 4.574 4.320 0.099 0.000 0.193 15 K C 1.063 177.613 176.600 -0.083 0.000 1.024 15 K CA 0.963 57.226 56.287 -0.039 0.000 1.077 15 K CB -0.464 32.016 32.500 -0.033 0.000 0.833 15 K HN 0.846 nan 8.250 nan 0.000 0.517 16 E N -0.923 119.244 120.200 -0.054 0.000 2.415 16 E HA 0.187 4.596 4.350 0.099 0.000 0.197 16 E C -0.048 176.404 176.600 -0.246 0.000 1.007 16 E CA -0.028 56.283 56.400 -0.148 0.000 0.890 16 E CB 0.370 30.129 29.700 0.099 0.000 0.891 16 E HN 0.442 nan 8.360 nan 0.000 0.496 17 L N 2.451 123.606 121.223 -0.114 0.000 2.446 17 L HA 0.269 4.668 4.340 0.099 0.000 0.268 17 L C -1.407 175.409 176.870 -0.091 0.000 0.975 17 L CA -0.865 53.913 54.840 -0.104 0.000 0.848 17 L CB 1.142 43.153 42.059 -0.080 0.000 1.225 17 L HN -0.093 nan 8.230 nan 0.000 0.410 18 N N 6.494 125.139 118.700 -0.092 0.000 2.439 18 N HA 0.254 5.053 4.740 0.099 0.000 0.249 18 N C -0.794 174.683 175.510 -0.054 0.000 1.003 18 N CA -0.561 52.446 53.050 -0.072 0.000 0.942 18 N CB 1.422 39.865 38.487 -0.074 0.000 1.115 18 N HN 0.624 nan 8.380 nan 0.000 0.505 19 L N 1.268 122.455 121.223 -0.060 0.000 2.439 19 L HA 0.144 4.543 4.340 0.099 0.000 0.269 19 L C 0.641 177.483 176.870 -0.046 0.000 1.179 19 L CA -0.062 54.741 54.840 -0.062 0.000 0.828 19 L CB 0.330 42.343 42.059 -0.076 0.000 1.106 19 L HN 0.442 nan 8.230 nan 0.000 0.467 20 Q N 2.721 122.496 119.800 -0.042 0.000 2.397 20 Q HA 0.537 4.936 4.340 0.099 0.000 0.275 20 Q C -0.612 175.365 176.000 -0.038 0.000 1.090 20 Q CA -0.992 54.790 55.803 -0.035 0.000 0.809 20 Q CB 2.868 31.592 28.738 -0.025 0.000 1.362 20 Q HN 0.477 nan 8.270 nan 0.000 0.431 21 R N 0.341 120.820 120.500 -0.035 0.000 3.650 21 R HA -0.273 4.126 4.340 0.099 0.000 0.550 21 R C 0.987 177.266 176.300 -0.035 0.000 0.241 21 R CA 1.148 57.228 56.100 -0.034 0.000 1.706 21 R CB -0.953 29.329 30.300 -0.031 0.000 0.943 21 R HN 0.803 nan 8.270 nan 0.000 0.591 22 Q N -0.124 119.657 119.800 -0.031 0.000 2.404 22 Q HA -0.115 4.284 4.340 0.099 0.000 0.214 22 Q C 0.682 176.662 176.000 -0.034 0.000 0.992 22 Q CA 1.724 57.509 55.803 -0.029 0.000 0.899 22 Q CB -0.454 28.274 28.738 -0.017 0.000 0.921 22 Q HN 0.482 nan 8.270 nan 0.000 0.453 23 A N 1.884 124.677 122.820 -0.044 0.000 2.491 23 A HA 0.310 4.689 4.320 0.099 0.000 0.261 23 A C 0.491 178.032 177.584 -0.071 0.000 1.101 23 A CA 0.238 52.236 52.037 -0.064 0.000 0.772 23 A CB 0.127 19.078 19.000 -0.082 0.000 1.043 23 A HN 0.319 nan 8.150 nan 0.000 0.501 24 S N 1.963 117.618 115.700 -0.076 0.000 2.806 24 S HA 0.811 5.340 4.470 0.099 0.000 0.306 24 S C -0.664 173.883 174.600 -0.087 0.000 1.167 24 S CA -0.757 57.403 58.200 -0.068 0.000 0.847 24 S CB 1.078 64.253 63.200 -0.042 0.000 1.216 24 S HN 0.569 nan 8.310 nan 0.000 0.532 25 I N 1.348 121.883 120.570 -0.058 0.000 2.411 25 I HA 0.527 4.756 4.170 0.099 0.000 0.284 25 I C 0.651 176.772 176.117 0.007 0.000 1.012 25 I CA -0.822 60.452 61.300 -0.043 0.000 1.119 25 I CB 1.346 39.334 38.000 -0.020 0.000 1.261 25 I HN 0.988 nan 8.210 nan 0.000 0.448 26 K N 2.987 123.399 120.400 0.020 0.000 2.234 26 K HA 0.441 4.821 4.320 0.099 0.000 0.251 26 K C 1.166 177.805 176.600 0.065 0.000 1.011 26 K CA 0.605 56.916 56.287 0.040 0.000 0.889 26 K CB -0.129 32.400 32.500 0.048 0.000 1.011 26 K HN 0.847 nan 8.250 nan 0.000 0.505 27 S N -0.372 115.363 115.700 0.059 0.000 2.461 27 S HA -0.030 4.499 4.470 0.099 0.000 0.228 27 S C 2.129 176.779 174.600 0.083 0.000 1.005 27 S CA 1.565 59.805 58.200 0.066 0.000 0.942 27 S CB -0.790 62.439 63.200 0.048 0.000 0.776 27 S HN 1.145 nan 8.310 nan 0.000 0.514 28 N N 0.926 119.677 118.700 0.085 0.000 2.609 28 N HA 0.346 5.145 4.740 0.099 0.000 0.190 28 N C 1.500 177.093 175.510 0.139 0.000 1.157 28 N CA 0.945 54.050 53.050 0.093 0.000 0.918 28 N CB -0.847 37.691 38.487 0.085 0.000 0.978 28 N HN 1.497 nan 8.380 nan 0.000 0.448 29 G N -1.473 107.437 108.800 0.184 0.000 2.171 29 G HA2 -0.072 3.948 3.960 0.099 0.000 0.238 29 G HA3 -0.072 3.948 3.960 0.099 0.000 0.238 29 G C -0.143 174.966 174.900 0.349 0.000 1.039 29 G CA 0.302 45.581 45.100 0.299 0.000 0.759 29 G HN 0.902 nan 8.290 nan 0.000 0.501 30 V N 0.265 120.337 119.914 0.264 0.000 2.769 30 V HA 0.736 4.915 4.120 0.099 0.000 0.312 30 V C 0.177 176.322 176.094 0.086 0.000 1.061 30 V CA -1.007 61.447 62.300 0.258 0.000 0.931 30 V CB 1.923 33.850 31.823 0.173 0.000 1.010 30 V HN 0.502 nan 8.190 nan 0.000 0.433 31 L N 3.996 125.156 121.223 -0.106 0.000 2.260 31 L HA 0.484 4.883 4.340 0.099 0.000 0.289 31 L C 0.081 176.839 176.870 -0.187 0.000 1.057 31 L CA 0.420 55.007 54.840 -0.422 0.000 0.811 31 L CB 0.894 42.289 42.059 -1.108 0.000 1.184 31 L HN 0.788 nan 8.230 nan 0.000 0.429 32 E N 4.705 124.831 120.200 -0.122 0.000 2.055 32 E HA 0.175 4.584 4.350 0.099 0.000 0.274 32 E C 0.414 176.978 176.600 -0.061 0.000 0.949 32 E CA -0.272 56.097 56.400 -0.051 0.000 0.775 32 E CB 0.768 30.455 29.700 -0.021 0.000 1.097 32 E HN 0.870 nan 8.360 nan 0.000 0.404 33 L N 2.998 124.197 121.223 -0.040 0.000 2.093 33 L HA -0.028 4.371 4.340 0.099 0.000 0.208 33 L C 1.196 178.075 176.870 0.014 0.000 1.085 33 L CA 1.113 55.932 54.840 -0.035 0.000 0.755 33 L CB -0.150 41.885 42.059 -0.040 0.000 0.904 33 L HN 0.542 nan 8.230 nan 0.000 0.435 34 T N -3.140 111.451 114.554 0.063 0.000 2.921 34 T HA 0.589 4.999 4.350 0.099 0.000 0.297 34 T C -0.420 174.293 174.700 0.023 0.000 1.013 34 T CA -0.855 61.282 62.100 0.062 0.000 0.990 34 T CB 1.779 70.738 68.868 0.151 0.000 1.023 34 T HN 0.031 nan 8.240 nan 0.000 0.447 35 K N 2.000 122.405 120.400 0.007 0.000 2.270 35 K HA 0.620 4.999 4.320 0.099 0.000 0.276 35 K C 0.671 177.273 176.600 0.003 0.000 1.023 35 K CA -0.568 55.717 56.287 -0.004 0.000 0.955 35 K CB 0.679 33.169 32.500 -0.016 0.000 0.975 35 K HN 0.717 nan 8.250 nan 0.000 0.471 36 L N 1.068 122.295 121.223 0.007 0.000 2.463 36 L HA 0.218 4.617 4.340 0.099 0.000 0.219 36 L C 0.674 177.566 176.870 0.037 0.000 1.088 36 L CA 1.693 56.551 54.840 0.030 0.000 0.849 36 L CB 0.531 42.607 42.059 0.028 0.000 1.012 36 L HN 0.926 nan 8.230 nan 0.000 0.468 37 T N -2.794 111.767 114.554 0.012 0.000 3.293 37 T HA 0.620 5.029 4.350 0.099 0.000 0.320 37 T C -0.609 174.079 174.700 -0.020 0.000 0.995 37 T CA -0.265 61.835 62.100 0.001 0.000 1.041 37 T CB 1.016 69.894 68.868 0.017 0.000 1.058 37 T HN 0.089 nan 8.240 nan 0.000 0.453 38 K N 2.332 122.705 120.400 -0.045 0.000 2.414 38 K HA 0.698 5.077 4.320 0.099 0.000 0.251 38 K C 0.467 177.036 176.600 -0.051 0.000 1.037 38 K CA -0.824 55.432 56.287 -0.052 0.000 0.980 38 K CB -0.427 nan 32.500 nan 0.000 1.280 38 K HN 0.821 nan 8.250 nan 0.000 0.451 39 N N 1.220 119.900 118.700 -0.034 0.000 3.038 39 N HA -0.149 4.650 4.740 0.099 0.000 0.247 39 N C 0.998 176.495 175.510 -0.022 0.000 1.106 39 N CA 1.324 54.357 53.050 -0.029 0.000 0.672 39 N CB -1.428 37.036 38.487 -0.038 0.000 1.022 39 N HN 1.656 nan 8.380 nan 0.000 0.565 40 G N -2.114 106.679 108.800 -0.012 0.000 2.382 40 G HA2 -0.264 3.755 3.960 0.099 0.000 0.259 40 G HA3 -0.264 3.755 3.960 0.099 0.000 0.259 40 G C 0.491 175.391 174.900 0.001 0.000 1.009 40 G CA 1.386 46.484 45.100 -0.003 0.000 0.625 40 G HN 1.326 nan 8.290 nan 0.000 0.541 41 V N 1.576 121.484 119.914 -0.011 0.000 2.481 41 V HA 0.751 4.930 4.120 0.099 0.000 0.286 41 V C -1.350 174.736 176.094 -0.012 0.000 1.042 41 V CA -1.740 60.555 62.300 -0.009 0.000 0.928 41 V CB 1.161 32.968 31.823 -0.027 0.000 0.986 41 V HN 0.163 nan 8.190 nan 0.000 0.462 42 P HA 0.388 nan 4.420 nan 0.000 0.268 42 P C -0.617 176.676 177.300 -0.011 0.000 1.205 42 P CA 0.380 63.512 63.100 0.053 0.000 0.771 42 P CB 1.403 33.178 31.700 0.126 0.000 0.858 43 V N 0.059 119.956 119.914 -0.028 0.000 3.158 43 V HA 0.877 5.056 4.120 0.099 0.000 0.311 43 V C -0.812 175.298 176.094 0.027 0.000 1.181 43 V CA -0.897 61.268 62.300 -0.224 0.000 1.054 43 V CB 1.793 33.446 31.823 -0.284 0.000 1.085 43 V HN 0.849 nan 8.190 nan 0.000 0.446 44 W N -1.240 120.057 121.300 -0.006 0.000 3.179 44 W HA 0.805 5.523 4.660 0.098 0.000 0.372 44 W C 0.489 177.024 176.519 0.027 0.000 1.137 44 W CA -0.680 56.668 57.345 0.005 0.000 1.100 44 W CB 0.354 29.809 29.460 -0.009 0.000 1.503 44 W HN 1.476 nan 8.180 nan 0.000 0.601 45 K N -0.499 120.138 120.400 0.395 0.000 3.012 45 K HA -0.114 4.265 4.320 0.099 0.000 0.259 45 K C -0.048 176.639 176.600 0.144 0.000 0.989 45 K CA 1.520 57.992 56.287 0.308 0.000 0.728 45 K CB -2.293 30.377 32.500 0.284 0.000 1.260 45 K HN 1.032 nan 8.250 nan 0.000 0.480 46 S N 0.112 115.882 115.700 0.116 0.000 2.565 46 S HA 0.674 5.203 4.470 0.099 0.000 0.274 46 S C 0.127 174.772 174.600 0.075 0.000 1.309 46 S CA 0.538 58.774 58.200 0.061 0.000 1.043 46 S CB 0.971 64.201 63.200 0.049 0.000 0.939 46 S HN 0.771 nan 8.310 nan 0.000 0.504 47 T N 3.153 117.731 114.554 0.040 0.000 2.991 47 T HA 0.645 5.054 4.350 0.099 0.000 0.303 47 T C -0.315 174.383 174.700 -0.003 0.000 1.015 47 T CA -0.658 61.457 62.100 0.024 0.000 1.007 47 T CB 1.507 70.385 68.868 0.017 0.000 1.034 47 T HN 0.774 nan 8.240 nan 0.000 0.446 48 G N 2.392 111.185 108.800 -0.013 0.000 2.687 48 G HA2 0.711 4.730 3.960 0.099 0.000 0.301 48 G HA3 0.711 4.730 3.960 0.099 0.000 0.301 48 G C -1.108 173.762 174.900 -0.051 0.000 1.416 48 G CA -0.796 44.285 45.100 -0.032 0.000 1.005 48 G HN 0.575 nan 8.290 nan 0.000 0.509 49 R N 0.214 120.687 120.500 -0.046 0.000 2.807 49 R HA 0.810 5.209 4.340 0.099 0.000 0.276 49 R C -0.885 175.401 176.300 -0.023 0.000 0.979 49 R CA -0.840 55.253 56.100 -0.011 0.000 0.928 49 R CB 2.687 32.990 30.300 0.005 0.000 1.191 49 R HN 0.695 nan 8.270 nan 0.000 0.471 50 A N 2.698 125.507 122.820 -0.019 0.000 2.442 50 A HA 0.538 4.917 4.320 0.099 0.000 0.284 50 A C -1.429 176.147 177.584 -0.013 0.000 1.058 50 A CA -0.566 51.436 52.037 -0.058 0.000 0.738 50 A CB 0.755 19.661 19.000 -0.156 0.000 1.242 50 A HN 0.373 nan 8.150 nan 0.000 0.421 51 L N 0.817 122.054 121.223 0.024 0.000 2.335 51 L HA 0.564 4.964 4.340 0.099 0.000 0.268 51 L C -0.239 176.687 176.870 0.093 0.000 1.016 51 L CA -0.655 54.211 54.840 0.043 0.000 0.805 51 L CB 0.795 42.858 42.059 0.007 0.000 1.311 51 L HN 0.673 nan 8.230 nan 0.000 0.456 52 Y N -0.007 120.246 120.300 -0.080 0.000 2.335 52 Y HA 0.487 5.095 4.550 0.096 0.000 0.339 52 Y C 1.081 176.880 175.900 -0.169 0.000 0.987 52 Y CA -0.419 57.542 58.100 -0.232 0.000 1.140 52 Y CB 1.622 39.728 38.460 -0.591 0.000 1.173 52 Y HN 0.732 nan 8.280 nan 0.000 0.486 53 A N 3.791 126.230 122.820 -0.634 0.000 1.929 53 A HA -0.205 4.174 4.320 0.099 0.000 0.221 53 A C 1.199 178.587 177.584 -0.327 0.000 1.211 53 A CA 2.206 53.973 52.037 -0.450 0.000 0.657 53 A CB -1.397 17.329 19.000 -0.456 0.000 0.827 53 A HN 0.864 nan 8.150 nan 0.000 0.462 54 E N 0.534 120.492 120.200 -0.402 0.000 2.283 54 E HA 0.535 4.944 4.350 0.099 0.000 0.278 54 E C -2.802 173.889 176.600 0.152 0.000 1.027 54 E CA -2.246 54.131 56.400 -0.038 0.000 0.843 54 E CB -0.187 29.572 29.700 0.098 0.000 1.062 54 E HN 0.404 nan 8.360 nan 0.000 0.401 55 P HA 0.258 nan 4.420 nan 0.000 0.276 55 P C -0.558 176.984 177.300 0.403 0.000 1.230 55 P CA -0.450 62.776 63.100 0.210 0.000 0.776 55 P CB 0.913 32.691 31.700 0.130 0.000 0.888 56 I N 3.272 123.997 120.570 0.258 0.000 2.365 56 I HA 0.204 4.433 4.170 0.099 0.000 0.291 56 I C 0.850 176.981 176.117 0.024 0.000 1.004 56 I CA -0.929 60.474 61.300 0.171 0.000 1.311 56 I CB 0.554 38.566 38.000 0.020 0.000 1.401 56 I HN 0.351 nan 8.210 nan 0.000 0.491 57 K N 4.013 124.258 120.400 -0.258 0.000 2.316 57 K HA 0.297 4.676 4.320 0.099 0.000 0.289 57 K C 0.970 177.349 176.600 -0.368 0.000 1.070 57 K CA -0.192 55.622 56.287 -0.788 0.000 0.928 57 K CB 0.815 32.615 32.500 -1.166 0.000 1.039 57 K HN 0.698 nan 8.250 nan 0.000 0.480 58 I N 1.465 121.855 120.570 -0.301 0.000 3.462 58 I HA 0.323 4.552 4.170 0.099 0.000 0.290 58 I C 0.138 176.356 176.117 0.168 0.000 1.236 58 I CA -0.452 60.837 61.300 -0.019 0.000 1.418 58 I CB -1.156 36.855 38.000 0.018 0.000 1.102 58 I HN 0.714 nan 8.210 nan 0.000 0.441 59 W N -0.692 120.499 121.300 -0.182 0.000 3.248 59 W HA 0.621 5.311 4.660 0.049 0.000 0.311 59 W C -2.269 174.166 176.519 -0.140 0.000 1.258 59 W CA -1.148 56.134 57.345 -0.106 0.000 1.191 59 W CB 0.705 30.148 29.460 -0.028 0.000 1.389 59 W HN -0.038 nan 8.180 nan 0.000 0.561 60 D N 1.771 122.188 120.400 0.028 0.000 2.349 60 D HA 0.207 4.906 4.640 0.099 0.000 0.232 60 D C 1.439 177.763 176.300 0.039 0.000 1.071 60 D CA 0.076 54.014 54.000 -0.103 0.000 0.832 60 D CB 2.058 42.835 40.800 -0.038 0.000 1.086 60 D HN 0.394 nan 8.370 nan 0.000 0.504 61 S N 2.011 117.637 115.700 -0.124 0.000 2.370 61 S HA -0.233 4.296 4.470 0.099 0.000 0.226 61 S C 1.901 176.578 174.600 0.128 0.000 1.033 61 S CA 1.919 60.172 58.200 0.088 0.000 1.011 61 S CB -0.680 62.505 63.200 -0.025 0.000 0.852 61 S HN 0.622 nan 8.310 nan 0.000 0.457 62 T N 0.799 115.387 114.554 0.056 0.000 2.777 62 T HA -0.120 4.289 4.350 0.099 0.000 0.266 62 T C 2.129 176.867 174.700 0.063 0.000 1.040 62 T CA 1.885 64.018 62.100 0.055 0.000 1.141 62 T CB -1.534 67.352 68.868 0.030 0.000 0.868 62 T HN 0.691 nan 8.240 nan 0.000 0.444 63 T N -1.677 112.914 114.554 0.062 0.000 2.937 63 T HA 0.416 4.825 4.350 0.099 0.000 0.260 63 T C 2.061 176.810 174.700 0.082 0.000 1.051 63 T CA 0.849 62.984 62.100 0.059 0.000 1.141 63 T CB -0.699 68.195 68.868 0.043 0.000 0.879 63 T HN 1.102 nan 8.240 nan 0.000 0.459 64 G N 1.942 110.821 108.800 0.132 0.000 2.157 64 G HA2 -0.204 3.815 3.960 0.099 0.000 0.239 64 G HA3 -0.204 3.815 3.960 0.099 0.000 0.239 64 G C -0.183 174.800 174.900 0.139 0.000 0.982 64 G CA -0.172 45.021 45.100 0.155 0.000 0.650 64 G HN 0.643 nan 8.290 nan 0.000 0.527 65 N N -0.031 118.749 118.700 0.133 0.000 2.515 65 N HA 0.544 5.343 4.740 0.099 0.000 0.279 65 N C 0.059 175.670 175.510 0.168 0.000 1.164 65 N CA -0.091 53.023 53.050 0.106 0.000 0.982 65 N CB 2.142 40.667 38.487 0.063 0.000 1.170 65 N HN 0.146 nan 8.380 nan 0.000 0.474 66 V N 0.437 120.432 119.914 0.136 0.000 2.581 66 V HA 0.589 4.768 4.120 0.099 0.000 0.303 66 V C 0.588 176.771 176.094 0.147 0.000 1.041 66 V CA -1.089 61.325 62.300 0.190 0.000 0.907 66 V CB 1.407 33.331 31.823 0.167 0.000 0.994 66 V HN 0.810 nan 8.190 nan 0.000 0.442 67 A N 3.063 125.998 122.820 0.193 0.000 2.346 67 A HA 0.702 5.081 4.320 0.099 0.000 0.252 67 A C 0.297 178.004 177.584 0.205 0.000 1.089 67 A CA -0.151 51.983 52.037 0.162 0.000 0.797 67 A CB 0.428 19.528 19.000 0.167 0.000 1.047 67 A HN 0.781 nan 8.150 nan 0.000 0.494 68 S N -0.451 115.319 115.700 0.118 0.000 2.521 68 S HA 0.754 5.283 4.470 0.099 0.000 0.295 68 S C -0.967 173.682 174.600 0.081 0.000 1.098 68 S CA -0.340 57.859 58.200 -0.002 0.000 0.999 68 S CB 0.970 64.072 63.200 -0.164 0.000 1.034 68 S HN 0.823 nan 8.310 nan 0.000 0.483 69 F N 0.117 120.050 119.950 -0.028 0.000 2.643 69 F HA 0.851 5.438 4.527 0.099 0.000 0.314 69 F C -0.761 174.914 175.800 -0.208 0.000 1.096 69 F CA -0.975 56.897 58.000 -0.214 0.000 0.953 69 F CB 1.334 40.185 39.000 -0.248 0.000 1.345 69 F HN 0.516 nan 8.300 nan 0.000 0.468 70 E N 0.712 120.739 120.200 -0.288 0.000 2.304 70 E HA 0.475 4.884 4.350 0.099 0.000 0.277 70 E C -1.949 174.538 176.600 -0.189 0.000 0.898 70 E CA -0.582 55.672 56.400 -0.243 0.000 0.764 70 E CB 2.353 31.917 29.700 -0.226 0.000 1.216 70 E HN 0.944 nan 8.360 nan 0.000 0.419 71 T N 3.356 117.914 114.554 0.006 0.000 2.912 71 T HA 0.627 5.036 4.350 0.099 0.000 0.299 71 T C -1.270 173.543 174.700 0.189 0.000 1.052 71 T CA -0.557 61.644 62.100 0.169 0.000 0.996 71 T CB 0.953 70.149 68.868 0.547 0.000 1.070 71 T HN 0.489 nan 8.240 nan 0.000 0.465 72 R N 2.409 123.069 120.500 0.267 0.000 2.807 72 R HA 0.853 5.253 4.340 0.099 0.000 0.276 72 R C -1.340 175.262 176.300 0.504 0.000 0.979 72 R CA -0.831 55.380 56.100 0.185 0.000 0.928 72 R CB 1.850 32.186 30.300 0.061 0.000 1.191 72 R HN 0.666 nan 8.270 nan 0.000 0.471 73 F N -2.420 117.685 119.950 0.258 0.000 2.725 73 F HA 0.533 5.119 4.527 0.098 0.000 0.309 73 F C -1.427 174.452 175.800 0.132 0.000 1.132 73 F CA -0.967 57.215 58.000 0.303 0.000 0.957 73 F CB 1.441 40.656 39.000 0.359 0.000 1.286 73 F HN 0.259 nan 8.300 nan 0.000 0.440 74 S N 2.116 118.038 115.700 0.370 0.000 2.472 74 S HA 0.842 5.371 4.470 0.099 0.000 0.303 74 S C -1.192 173.588 174.600 0.299 0.000 1.099 74 S CA -0.583 57.694 58.200 0.128 0.000 1.077 74 S CB 1.303 64.565 63.200 0.104 0.000 1.031 74 S HN 0.741 nan 8.310 nan 0.000 0.487 75 F N 0.650 120.682 119.950 0.137 0.000 2.613 75 F HA 0.835 5.421 4.527 0.098 0.000 0.314 75 F C -0.982 174.892 175.800 0.124 0.000 1.075 75 F CA -1.399 56.687 58.000 0.144 0.000 0.945 75 F CB 1.227 40.305 39.000 0.129 0.000 1.310 75 F HN 0.444 nan 8.300 nan 0.000 0.467 76 N N 2.142 121.151 118.700 0.515 0.000 2.461 76 N HA 0.495 5.294 4.740 0.099 0.000 0.284 76 N C -2.078 173.667 175.510 0.391 0.000 1.049 76 N CA -0.460 52.821 53.050 0.384 0.000 0.889 76 N CB 1.279 39.900 38.487 0.224 0.000 1.365 76 N HN 0.769 nan 8.380 nan 0.000 0.499 77 I N 2.551 123.378 120.570 0.427 0.000 2.382 77 I HA 0.445 4.674 4.170 0.099 0.000 0.286 77 I C 0.417 176.646 176.117 0.187 0.000 1.002 77 I CA -0.475 61.006 61.300 0.302 0.000 1.135 77 I CB 1.666 39.889 38.000 0.371 0.000 1.288 77 I HN 0.674 nan 8.210 nan 0.000 0.448 78 T N 5.107 119.715 114.554 0.091 0.000 2.770 78 T HA 0.544 4.953 4.350 0.099 0.000 0.283 78 T C -0.206 174.498 174.700 0.007 0.000 0.988 78 T CA -0.620 61.507 62.100 0.045 0.000 0.957 78 T CB 0.646 69.528 68.868 0.022 0.000 0.930 78 T HN 0.526 nan 8.240 nan 0.000 0.443 79 Q N 4.253 124.060 119.800 0.012 0.000 2.431 79 Q HA 0.267 4.666 4.340 0.099 0.000 0.249 79 Q C -1.717 174.258 176.000 -0.041 0.000 1.025 79 Q CA -1.849 53.961 55.803 0.012 0.000 0.835 79 Q CB 1.740 30.505 28.738 0.045 0.000 1.207 79 Q HN 0.492 nan 8.270 nan 0.000 0.490 80 P HA -0.175 nan 4.420 nan 0.000 0.215 80 P C -0.611 176.449 177.300 -0.400 0.000 1.157 80 P CA 1.435 64.299 63.100 -0.395 0.000 0.863 80 P CB 0.187 31.422 31.700 -0.776 0.000 0.787 81 Y N -2.422 117.877 120.300 -0.002 0.000 2.519 81 Y HA 0.649 5.258 4.550 0.098 0.000 0.324 81 Y C 1.473 177.371 175.900 -0.004 0.000 1.214 81 Y CA -0.977 57.120 58.100 -0.004 0.000 1.260 81 Y CB 0.258 38.713 38.460 -0.009 0.000 1.311 81 Y HN -0.244 nan 8.280 nan 0.000 0.505 82 A N -0.222 122.698 122.820 0.168 0.000 2.167 82 A HA 0.444 4.823 4.320 0.099 0.000 0.208 82 A C -0.009 177.614 177.584 0.066 0.000 1.198 82 A CA 0.816 52.906 52.037 0.089 0.000 0.863 82 A CB -0.425 18.610 19.000 0.058 0.000 0.904 82 A HN 0.907 nan 8.150 nan 0.000 0.484 83 Y N -1.384 118.953 120.300 0.062 0.000 2.362 83 Y HA 0.637 5.246 4.550 0.099 0.000 0.326 83 Y C -1.783 174.085 175.900 -0.053 0.000 1.083 83 Y CA -1.999 56.103 58.100 0.004 0.000 1.073 83 Y CB -0.347 38.113 38.460 -0.001 0.000 1.211 83 Y HN 0.362 nan 8.280 nan 0.000 0.433 84 P HA 0.566 nan 4.420 nan 0.000 0.274 84 P C -0.003 177.275 177.300 -0.037 0.000 1.264 84 P CA 0.705 63.751 63.100 -0.089 0.000 0.795 84 P CB 0.285 nan 31.700 nan 0.000 1.064 85 E N 1.674 121.865 120.200 -0.016 0.000 2.290 85 E HA 0.429 4.838 4.350 0.099 0.000 0.277 85 E C -1.699 174.899 176.600 -0.004 0.000 1.035 85 E CA -1.330 55.097 56.400 0.045 0.000 0.873 85 E CB -0.488 29.293 29.700 0.135 0.000 1.029 85 E HN 0.641 nan 8.360 nan 0.000 0.419 86 P HA 0.444 nan 4.420 nan 0.000 0.269 86 P C -0.518 176.778 177.300 -0.007 0.000 1.217 86 P CA 0.410 63.523 63.100 0.022 0.000 0.783 86 P CB 1.132 32.876 31.700 0.074 0.000 0.898 87 A N 1.141 123.941 122.820 -0.033 0.000 2.601 87 A HA 0.467 4.846 4.320 0.099 0.000 0.291 87 A C -0.420 177.210 177.584 0.078 0.000 1.075 87 A CA -0.406 51.612 52.037 -0.031 0.000 0.671 87 A CB 0.720 19.482 19.000 -0.395 0.000 1.277 87 A HN 0.395 nan 8.150 nan 0.000 0.417 88 D N -0.958 119.524 120.400 0.138 0.000 2.597 88 D HA 0.459 5.158 4.640 0.099 0.000 0.261 88 D C 0.744 177.117 176.300 0.122 0.000 1.023 88 D CA 1.557 55.625 54.000 0.113 0.000 0.927 88 D CB 1.028 41.864 40.800 0.059 0.000 1.168 88 D HN 1.210 nan 8.370 nan 0.000 0.491 89 G N -0.390 108.443 108.800 0.054 0.000 2.320 89 G HA2 0.397 4.416 3.960 0.099 0.000 0.297 89 G HA3 0.397 4.416 3.960 0.099 0.000 0.297 89 G C -2.343 172.367 174.900 -0.316 0.000 1.344 89 G CA -0.806 44.269 45.100 -0.042 0.000 0.851 89 G HN 0.161 nan 8.290 nan 0.000 0.567 90 L N -0.715 120.380 121.223 -0.214 0.000 2.388 90 L HA 1.064 5.463 4.340 0.099 0.000 0.264 90 L C 0.097 176.996 176.870 0.048 0.000 0.998 90 L CA 0.699 55.379 54.840 -0.267 0.000 0.817 90 L CB 1.972 43.759 42.059 -0.454 0.000 1.338 90 L HN 1.924 nan 8.230 nan 0.000 0.414 91 T N 1.398 115.990 114.554 0.063 0.000 2.957 91 T HA 0.502 4.911 4.350 0.099 0.000 0.336 91 T C -1.277 173.587 174.700 0.273 0.000 1.462 91 T CA -0.344 61.907 62.100 0.252 0.000 1.073 91 T CB 0.430 69.417 68.868 0.199 0.000 1.319 91 T HN 0.717 nan 8.240 nan 0.000 0.485 92 F N 4.190 124.292 119.950 0.253 0.000 2.379 92 F HA 0.848 5.434 4.527 0.098 0.000 0.332 92 F C -0.659 175.331 175.800 0.317 0.000 1.096 92 F CA -0.978 57.129 58.000 0.179 0.000 1.105 92 F CB 0.672 39.886 39.000 0.356 0.000 1.189 92 F HN 0.723 nan 8.300 nan 0.000 0.515 93 F N 3.626 123.169 119.950 -0.678 0.000 2.693 93 F HA 0.717 5.301 4.527 0.095 0.000 0.309 93 F C -2.079 173.498 175.800 -0.372 0.000 1.129 93 F CA -1.582 56.228 58.000 -0.317 0.000 0.948 93 F CB 1.474 40.347 39.000 -0.211 0.000 1.315 93 F HN 0.366 nan 8.300 nan 0.000 0.447 94 M N 3.924 123.604 119.600 0.133 0.000 2.263 94 M HA 0.689 5.228 4.480 0.099 0.000 0.295 94 M C -1.218 175.287 176.300 0.343 0.000 1.028 94 M CA -0.980 54.342 55.300 0.037 0.000 0.921 94 M CB 2.329 34.926 32.600 -0.005 0.000 1.601 94 M HN 0.715 nan 8.290 nan 0.000 0.440 95 V N 0.821 120.886 119.914 0.252 0.000 3.102 95 V HA 0.819 4.998 4.120 0.099 0.000 0.312 95 V C -3.116 173.114 176.094 0.226 0.000 1.135 95 V CA -2.514 59.982 62.300 0.326 0.000 1.022 95 V CB 1.869 33.847 31.823 0.257 0.000 1.056 95 V HN 0.533 nan 8.190 nan 0.000 0.436 96 P HA 0.443 nan 4.420 nan 0.000 0.274 96 P C -2.802 174.574 177.300 0.126 0.000 1.246 96 P CA -1.395 61.824 63.100 0.199 0.000 0.795 96 P CB -0.137 31.701 31.700 0.229 0.000 1.006 97 P HA 0.114 nan 4.420 nan 0.000 0.272 97 P C 0.118 177.441 177.300 0.039 0.000 1.223 97 P CA 0.862 63.992 63.100 0.050 0.000 0.784 97 P CB -0.403 31.308 31.700 0.018 0.000 0.923 98 N N -0.682 118.030 118.700 0.019 0.000 2.696 98 N HA -0.168 4.631 4.740 0.099 0.000 0.256 98 N C 0.022 175.546 175.510 0.024 0.000 1.031 98 N CA 1.000 54.057 53.050 0.011 0.000 0.730 98 N CB -2.106 36.380 38.487 -0.000 0.000 0.894 98 N HN 0.449 nan 8.380 nan 0.000 0.544 99 S N -0.072 115.646 115.700 0.030 0.000 2.638 99 S HA 0.862 5.391 4.470 0.099 0.000 0.302 99 S C -2.068 172.536 174.600 0.007 0.000 1.096 99 S CA -0.445 57.772 58.200 0.029 0.000 0.953 99 S CB 1.308 64.539 63.200 0.051 0.000 1.107 99 S HN 0.743 nan 8.310 nan 0.000 0.503 100 P HA 0.205 nan 4.420 nan 0.000 0.272 100 P C -1.140 176.130 177.300 -0.051 0.000 1.240 100 P CA -0.404 62.682 63.100 -0.022 0.000 0.791 100 P CB 0.381 32.071 31.700 -0.017 0.000 0.978 101 Q N -0.325 119.440 119.800 -0.057 0.000 2.259 101 Q HA 0.432 4.831 4.340 0.099 0.000 0.249 101 Q C 0.694 176.634 176.000 -0.100 0.000 0.914 101 Q CA -0.461 55.287 55.803 -0.092 0.000 0.904 101 Q CB 1.296 29.992 28.738 -0.070 0.000 1.213 101 Q HN 0.625 nan 8.270 nan 0.000 0.428 102 G N 0.894 109.597 108.800 -0.160 0.000 2.634 102 G HA2 0.355 4.374 3.960 0.099 0.000 0.255 102 G HA3 0.355 4.374 3.960 0.099 0.000 0.255 102 G C -0.369 174.502 174.900 -0.048 0.000 1.205 102 G CA -0.250 44.778 45.100 -0.120 0.000 0.884 102 G HN 0.699 nan 8.290 nan 0.000 0.549 103 E N -0.855 119.352 120.200 0.011 0.000 2.331 103 E HA 0.487 4.896 4.350 0.099 0.000 0.272 103 E C 0.702 177.356 176.600 0.090 0.000 1.036 103 E CA 0.190 56.628 56.400 0.063 0.000 0.864 103 E CB -0.479 29.281 29.700 0.101 0.000 1.035 103 E HN 1.083 nan 8.360 nan 0.000 0.408 104 D N 0.260 120.739 120.400 0.131 0.000 2.278 104 D HA 0.405 5.104 4.640 0.099 0.000 0.234 104 D C 1.522 177.912 176.300 0.149 0.000 1.344 104 D CA 1.434 55.536 54.000 0.170 0.000 0.892 104 D CB -0.380 40.572 40.800 0.252 0.000 1.204 104 D HN 1.771 nan 8.370 nan 0.000 0.489 105 G N -0.948 107.900 108.800 0.080 0.000 2.660 105 G HA2 -0.074 3.946 3.960 0.099 0.000 0.321 105 G HA3 -0.074 3.946 3.960 0.099 0.000 0.321 105 G C 1.880 176.742 174.900 -0.062 0.000 1.246 105 G CA 1.911 46.920 45.100 -0.151 0.000 1.000 105 G HN 1.936 nan 8.290 nan 0.000 0.550 106 G N 0.219 108.965 108.800 -0.089 0.000 2.507 106 G HA2 -0.281 3.738 3.960 0.099 0.000 0.221 106 G HA3 -0.281 3.738 3.960 0.099 0.000 0.221 106 G C 1.333 176.392 174.900 0.264 0.000 1.119 106 G CA 1.537 46.742 45.100 0.176 0.000 0.751 106 G HN 0.745 nan 8.290 nan 0.000 0.574 107 N N 0.487 119.294 118.700 0.179 0.000 2.449 107 N HA 0.101 4.900 4.740 0.099 0.000 0.191 107 N C 0.731 176.326 175.510 0.142 0.000 1.161 107 N CA 0.276 53.425 53.050 0.166 0.000 0.863 107 N CB 0.254 38.820 38.487 0.132 0.000 0.980 107 N HN 0.313 nan 8.380 nan 0.000 0.458 108 L N -0.513 120.764 121.223 0.090 0.000 4.137 108 L HA -0.285 4.114 4.340 0.099 0.000 0.421 108 L C 0.895 177.725 176.870 -0.067 0.000 1.162 108 L CA 0.536 55.390 54.840 0.023 0.000 0.978 108 L CB -2.409 39.682 42.059 0.054 0.000 1.957 108 L HN 0.333 nan 8.230 nan 0.000 0.978 109 G N -1.857 106.907 108.800 -0.059 0.000 2.249 109 G HA2 -0.232 3.787 3.960 0.099 0.000 0.273 109 G HA3 -0.232 3.787 3.960 0.099 0.000 0.273 109 G C 0.455 175.170 174.900 -0.308 0.000 1.036 109 G CA 0.347 45.365 45.100 -0.137 0.000 0.824 109 G HN 0.368 nan 8.290 nan 0.000 0.504 110 V N -1.886 117.841 119.914 -0.312 0.000 3.102 110 V HA 0.449 4.628 4.120 0.099 0.000 0.225 110 V C 0.891 176.625 176.094 -0.600 0.000 1.301 110 V CA 0.899 62.822 62.300 -0.628 0.000 1.308 110 V CB -0.103 31.222 31.823 -0.830 0.000 1.129 110 V HN 0.203 nan 8.190 nan 0.000 0.502 111 F N 1.075 120.933 119.950 -0.154 0.000 2.450 111 F HA 0.769 5.355 4.527 0.097 0.000 0.328 111 F C 0.399 176.140 175.800 -0.099 0.000 1.068 111 F CA -0.498 57.426 58.000 -0.127 0.000 1.007 111 F CB 0.776 39.684 39.000 -0.154 0.000 1.251 111 F HN -0.016 nan 8.300 nan 0.000 0.492 112 K N 0.661 121.128 120.400 0.113 0.000 2.385 112 K HA 0.621 5.001 4.320 0.099 0.000 0.248 112 K C -2.523 174.092 176.600 0.026 0.000 0.955 112 K CA -1.687 54.630 56.287 0.050 0.000 0.816 112 K CB 0.523 33.037 32.500 0.024 0.000 1.250 112 K HN 0.387 nan 8.250 nan 0.000 0.434 113 P HA 0.017 nan 4.420 nan 0.000 0.211 113 P C -1.251 176.041 177.300 -0.013 0.000 1.179 113 P CA 1.612 64.706 63.100 -0.011 0.000 0.910 113 P CB -0.991 30.722 31.700 0.022 0.000 0.785 114 P HA 0.260 nan 4.420 nan 0.000 0.264 114 P C 0.165 177.464 177.300 -0.002 0.000 1.193 114 P CA 0.418 63.519 63.100 0.001 0.000 0.763 114 P CB -0.548 31.157 31.700 0.007 0.000 0.810 115 E N 1.882 122.076 120.200 -0.009 0.000 3.400 115 E HA 0.263 4.672 4.350 0.099 0.000 0.290 115 E C 1.497 178.100 176.600 0.004 0.000 1.464 115 E CA 0.667 57.062 56.400 -0.008 0.000 1.555 115 E CB -1.147 nan 29.700 nan 0.000 1.262 115 E HN 0.810 nan 8.360 nan 0.000 0.452 116 G N -0.565 108.242 108.800 0.012 0.000 2.559 116 G HA2 0.284 4.303 3.960 0.099 0.000 0.209 116 G HA3 0.284 4.303 3.960 0.099 0.000 0.209 116 G C 0.905 175.816 174.900 0.019 0.000 1.151 116 G CA 0.687 45.795 45.100 0.014 0.000 0.824 116 G HN 0.841 nan 8.290 nan 0.000 0.543 117 D N 0.315 120.729 120.400 0.023 0.000 2.414 117 D HA 0.418 5.117 4.640 0.099 0.000 0.242 117 D C -0.257 176.060 176.300 0.028 0.000 1.129 117 D CA -0.278 53.732 54.000 0.017 0.000 0.885 117 D CB 0.511 41.304 40.800 -0.011 0.000 1.198 117 D HN 0.284 nan 8.370 nan 0.000 0.437 118 N N 0.059 118.771 118.700 0.019 0.000 2.476 118 N HA 0.587 5.386 4.740 0.099 0.000 0.257 118 N C -0.929 174.585 175.510 0.006 0.000 0.970 118 N CA 0.104 53.148 53.050 -0.009 0.000 0.938 118 N CB 1.230 39.719 38.487 0.004 0.000 1.144 118 N HN 0.838 nan 8.380 nan 0.000 0.500 119 A N 2.458 125.270 122.820 -0.013 0.000 2.610 119 A HA 0.693 5.072 4.320 0.099 0.000 0.291 119 A C -1.984 175.745 177.584 0.242 0.000 1.086 119 A CA -0.719 51.372 52.037 0.090 0.000 0.677 119 A CB 0.766 19.659 19.000 -0.178 0.000 1.278 119 A HN 0.562 nan 8.150 nan 0.000 0.414 120 F N 0.302 120.433 119.950 0.302 0.000 2.576 120 F HA 0.833 5.419 4.527 0.099 0.000 0.313 120 F C -0.244 175.793 175.800 0.395 0.000 1.078 120 F CA 0.252 58.479 58.000 0.379 0.000 0.921 120 F CB 2.076 41.390 39.000 0.523 0.000 1.232 120 F HN 1.368 nan 8.300 nan 0.000 0.459 121 A N 3.718 126.240 122.820 -0.496 0.000 2.594 121 A HA 0.630 5.009 4.320 0.099 0.000 0.296 121 A C -2.278 175.170 177.584 -0.227 0.000 1.061 121 A CA -0.682 51.295 52.037 -0.099 0.000 0.689 121 A CB 1.263 20.378 19.000 0.191 0.000 1.280 121 A HN 0.673 nan 8.150 nan 0.000 0.406 122 V N 2.740 122.736 119.914 0.138 0.000 2.350 122 V HA 0.469 4.648 4.120 0.099 0.000 0.276 122 V C 0.119 176.280 176.094 0.110 0.000 1.028 122 V CA -0.117 62.240 62.300 0.095 0.000 0.860 122 V CB 1.071 33.056 31.823 0.270 0.000 0.990 122 V HN 0.993 nan 8.190 nan 0.000 0.453 123 E N 4.197 124.354 120.200 -0.071 0.000 2.212 123 E HA 0.643 5.053 4.350 0.099 0.000 0.270 123 E C -1.533 174.855 176.600 -0.353 0.000 0.956 123 E CA -0.766 55.612 56.400 -0.037 0.000 0.825 123 E CB 1.811 31.550 29.700 0.064 0.000 1.167 123 E HN 0.400 nan 8.360 nan 0.000 0.400 124 F N 1.251 121.265 119.950 0.107 0.000 2.449 124 F HA 0.210 4.796 4.527 0.098 0.000 0.344 124 F C -0.236 175.601 175.800 0.062 0.000 1.180 124 F CA -0.953 57.135 58.000 0.147 0.000 1.209 124 F CB 0.914 39.946 39.000 0.054 0.000 1.440 124 F HN 0.436 nan 8.300 nan 0.000 0.526 125 D N 1.386 121.799 120.400 0.021 0.000 2.401 125 D HA 0.057 4.756 4.640 0.099 0.000 0.254 125 D C 1.135 177.310 176.300 -0.207 0.000 1.192 125 D CA 0.450 54.353 54.000 -0.162 0.000 0.885 125 D CB 1.253 41.758 40.800 -0.490 0.000 1.147 125 D HN 0.528 nan 8.370 nan 0.000 0.478 126 T N 0.883 115.414 114.554 -0.037 0.000 3.054 126 T HA 0.162 4.571 4.350 0.099 0.000 0.255 126 T C 0.305 175.042 174.700 0.062 0.000 1.035 126 T CA -0.462 61.633 62.100 -0.009 0.000 0.941 126 T CB 0.064 68.993 68.868 0.101 0.000 1.026 126 T HN 0.226 nan 8.240 nan 0.000 0.533 127 F N 2.259 122.136 119.950 -0.123 0.000 2.547 127 F HA 0.511 5.097 4.527 0.098 0.000 0.316 127 F C -0.525 175.196 175.800 -0.132 0.000 1.121 127 F CA -1.648 56.286 58.000 -0.110 0.000 0.911 127 F CB 2.252 41.197 39.000 -0.092 0.000 1.179 127 F HN -0.052 nan 8.300 nan 0.000 0.443 128 Q N 5.109 124.268 119.800 -1.068 0.000 2.423 128 Q HA 0.269 4.668 4.340 0.099 0.000 0.235 128 Q C -0.752 174.584 176.000 -1.106 0.000 1.100 128 Q CA -0.271 55.029 55.803 -0.839 0.000 0.908 128 Q CB 0.059 28.498 28.738 -0.498 0.000 1.312 128 Q HN 0.753 nan 8.270 nan 0.000 0.497 129 N N 0.379 118.518 118.700 -0.935 0.000 2.332 129 N HA 0.045 4.845 4.740 0.099 0.000 0.282 129 N C 1.114 176.116 175.510 -0.847 0.000 1.288 129 N CA 0.562 53.026 53.050 -0.977 0.000 0.949 129 N CB 0.329 37.903 38.487 -1.521 0.000 1.108 129 N HN 0.609 nan 8.380 nan 0.000 0.542 130 T N -3.174 110.900 114.554 -0.800 0.000 2.962 130 T HA -0.107 4.302 4.350 0.099 0.000 0.270 130 T C 1.154 175.699 174.700 -0.258 0.000 1.088 130 T CA 1.044 62.904 62.100 -0.400 0.000 1.127 130 T CB -0.451 68.304 68.868 -0.189 0.000 0.883 130 T HN 0.760 nan 8.240 nan 0.000 0.493 131 W N 0.849 122.109 121.300 -0.066 0.000 3.220 131 W HA 0.539 5.261 4.660 0.102 0.000 0.328 131 W C -0.616 175.857 176.519 -0.078 0.000 1.205 131 W CA -1.356 55.947 57.345 -0.070 0.000 1.773 131 W CB -0.112 29.305 29.460 -0.072 0.000 1.086 131 W HN -0.106 nan 8.180 nan 0.000 0.622 132 D N 1.643 121.914 120.400 -0.215 0.000 2.277 132 D HA 0.318 5.017 4.640 0.099 0.000 0.250 132 D C -2.120 174.133 176.300 -0.078 0.000 1.032 132 D CA -1.331 52.642 54.000 -0.044 0.000 0.947 132 D CB 1.675 42.457 40.800 -0.031 0.000 1.159 132 D HN -0.183 nan 8.370 nan 0.000 0.460 133 P HA 0.187 nan 4.420 nan 0.000 0.310 133 P C -0.573 176.744 177.300 0.028 0.000 1.309 133 P CA -0.652 62.399 63.100 -0.082 0.000 0.769 133 P CB 0.642 32.243 31.700 -0.164 0.000 1.327 134 Q N 0.036 119.861 119.800 0.042 0.000 2.354 134 Q HA 0.169 4.568 4.340 0.099 0.000 0.310 134 Q C -0.697 175.457 176.000 0.257 0.000 1.104 134 Q CA 0.199 56.061 55.803 0.099 0.000 0.968 134 Q CB 0.118 28.892 28.738 0.061 0.000 1.251 134 Q HN 0.249 nan 8.270 nan 0.000 0.411 135 V N 0.888 120.872 119.914 0.116 0.000 3.046 135 V HA 0.739 4.918 4.120 0.099 0.000 0.316 135 V C -2.376 173.623 176.094 -0.158 0.000 1.104 135 V CA -2.084 60.188 62.300 -0.048 0.000 1.006 135 V CB 1.190 32.903 31.823 -0.184 0.000 1.058 135 V HN 0.870 nan 8.190 nan 0.000 0.440 136 P HA 0.431 nan 4.420 nan 0.000 0.278 136 P C -1.217 175.661 177.300 -0.704 0.000 1.258 136 P CA 0.147 62.864 63.100 -0.639 0.000 0.811 136 P CB 0.764 31.977 31.700 -0.812 0.000 1.063 137 H N -1.042 117.887 119.070 -0.236 0.000 3.008 137 H HA 0.560 5.175 4.556 0.098 0.000 0.354 137 H C -0.988 174.506 175.328 0.277 0.000 1.252 137 H CA -1.148 54.923 56.048 0.039 0.000 1.117 137 H CB 0.972 30.748 29.762 0.023 0.000 1.857 137 H HN 0.193 nan 8.280 nan 0.000 0.547 138 I N 1.129 121.934 120.570 0.392 0.000 2.385 138 I HA 0.473 4.702 4.170 0.099 0.000 0.294 138 I C 0.421 176.568 176.117 0.049 0.000 0.988 138 I CA -0.384 60.920 61.300 0.007 0.000 1.265 138 I CB 1.785 39.725 38.000 -0.100 0.000 1.388 138 I HN 0.753 nan 8.210 nan 0.000 0.480 139 G N 6.256 115.027 108.800 -0.048 0.000 2.620 139 G HA2 0.710 4.729 3.960 0.099 0.000 0.301 139 G HA3 0.710 4.729 3.960 0.099 0.000 0.301 139 G C -1.040 173.821 174.900 -0.065 0.000 1.347 139 G CA -0.491 44.607 45.100 -0.003 0.000 0.971 139 G HN 0.476 nan 8.290 nan 0.000 0.488 140 I N 2.141 122.681 120.570 -0.049 0.000 2.337 140 I HA 0.204 4.434 4.170 0.099 0.000 0.285 140 I C -0.941 175.108 176.117 -0.113 0.000 1.041 140 I CA -0.740 60.518 61.300 -0.069 0.000 1.199 140 I CB 1.449 39.470 38.000 0.035 0.000 1.370 140 I HN 0.230 nan 8.210 nan 0.000 0.470 141 D N 6.912 127.189 120.400 -0.205 0.000 2.359 141 D HA 0.238 4.937 4.640 0.099 0.000 0.230 141 D C -0.211 176.021 176.300 -0.113 0.000 1.118 141 D CA -0.127 53.771 54.000 -0.170 0.000 0.844 141 D CB 2.269 42.992 40.800 -0.127 0.000 1.059 141 D HN 0.069 nan 8.370 nan 0.000 0.493 142 V N 3.981 123.887 119.914 -0.013 0.000 2.257 142 V HA 0.173 4.352 4.120 0.099 0.000 0.269 142 V C 0.382 176.514 176.094 0.064 0.000 1.040 142 V CA -0.828 61.555 62.300 0.139 0.000 0.813 142 V CB 0.018 31.944 31.823 0.172 0.000 1.065 142 V HN 0.539 nan 8.190 nan 0.000 0.457 143 N N 1.732 120.526 118.700 0.157 0.000 2.776 143 N HA -0.176 4.623 4.740 0.099 0.000 0.250 143 N C -0.029 175.481 175.510 0.000 0.000 1.112 143 N CA 1.505 54.634 53.050 0.132 0.000 0.733 143 N CB -0.754 37.734 38.487 0.002 0.000 1.097 143 N HN 0.835 nan 8.380 nan 0.000 0.558 144 S N -1.531 113.990 115.700 -0.299 0.000 2.580 144 S HA 0.418 4.947 4.470 0.099 0.000 0.281 144 S C 0.811 174.661 174.600 -1.249 0.000 1.129 144 S CA -0.210 57.592 58.200 -0.664 0.000 0.862 144 S CB 0.590 63.563 63.200 -0.378 0.000 1.090 144 S HN 0.080 nan 8.310 nan 0.000 0.451 145 I N 1.743 121.528 120.570 -1.309 0.000 3.291 145 I HA 0.168 4.397 4.170 0.099 0.000 0.279 145 I C 0.845 176.533 176.117 -0.716 0.000 1.294 145 I CA 0.177 60.809 61.300 -1.114 0.000 1.428 145 I CB -1.251 36.185 38.000 -0.941 0.000 1.070 145 I HN 0.534 nan 8.210 nan 0.000 0.478 146 V N 2.379 121.915 119.914 -0.631 0.000 2.372 146 V HA 0.212 4.391 4.120 0.099 0.000 0.261 146 V C 0.771 176.728 176.094 -0.229 0.000 1.055 146 V CA -0.322 61.774 62.300 -0.341 0.000 0.930 146 V CB -0.005 31.664 31.823 -0.256 0.000 1.031 146 V HN 0.509 nan 8.190 nan 0.000 0.479 147 S N 3.543 119.157 115.700 -0.142 0.000 2.549 147 S HA 0.027 4.556 4.470 0.099 0.000 0.286 147 S C 1.446 176.000 174.600 -0.078 0.000 1.314 147 S CA 0.071 58.207 58.200 -0.107 0.000 1.062 147 S CB 0.973 64.131 63.200 -0.070 0.000 0.865 147 S HN 1.005 nan 8.310 nan 0.000 0.498 148 S N 1.078 116.746 115.700 -0.053 0.000 2.489 148 S HA 0.149 4.678 4.470 0.099 0.000 0.228 148 S C 0.447 175.040 174.600 -0.012 0.000 0.995 148 S CA 0.384 58.569 58.200 -0.025 0.000 0.934 148 S CB -0.025 63.177 63.200 0.004 0.000 0.771 148 S HN 0.517 nan 8.310 nan 0.000 0.522 149 K N 1.427 121.819 120.400 -0.013 0.000 2.543 149 K HA 0.427 4.806 4.320 0.099 0.000 0.255 149 K C -1.260 175.329 176.600 -0.019 0.000 0.934 149 K CA -0.006 56.279 56.287 -0.004 0.000 0.810 149 K CB 2.265 34.780 32.500 0.026 0.000 1.315 149 K HN 0.393 nan 8.250 nan 0.000 0.433 150 T N -0.545 113.993 114.554 -0.027 0.000 2.883 150 T HA 0.756 5.165 4.350 0.099 0.000 0.301 150 T C -1.293 173.422 174.700 0.024 0.000 1.158 150 T CA -0.900 61.176 62.100 -0.040 0.000 1.007 150 T CB 1.736 70.487 68.868 -0.195 0.000 1.186 150 T HN 0.308 nan 8.240 nan 0.000 0.499 151 L N 1.941 123.219 121.223 0.092 0.000 2.516 151 L HA 0.434 4.833 4.340 0.099 0.000 0.267 151 L C -0.732 176.291 176.870 0.254 0.000 0.957 151 L CA -0.497 54.443 54.840 0.166 0.000 0.860 151 L CB 1.828 43.991 42.059 0.173 0.000 1.265 151 L HN 1.040 nan 8.230 nan 0.000 0.403 152 H N 5.041 124.198 119.070 0.144 0.000 2.803 152 H HA 0.375 4.990 4.556 0.098 0.000 0.330 152 H C -1.553 173.834 175.328 0.099 0.000 1.057 152 H CA 0.225 56.336 56.048 0.105 0.000 1.458 152 H CB 0.725 30.516 29.762 0.049 0.000 1.470 152 H HN 0.576 nan 8.280 nan 0.000 0.560 153 F N 2.371 121.948 119.950 -0.622 0.000 2.578 153 F HA 0.305 4.891 4.527 0.098 0.000 0.311 153 F C -0.829 174.638 175.800 -0.556 0.000 1.094 153 F CA -1.237 56.305 58.000 -0.763 0.000 0.923 153 F CB 1.295 39.637 39.000 -1.097 0.000 1.230 153 F HN 0.429 nan 8.300 nan 0.000 0.450 154 Q N 3.895 123.640 119.800 -0.091 0.000 2.307 154 Q HA 0.384 4.784 4.340 0.099 0.000 0.259 154 Q C -1.176 174.868 176.000 0.073 0.000 0.998 154 Q CA -0.884 54.904 55.803 -0.025 0.000 0.923 154 Q CB 1.254 30.088 28.738 0.160 0.000 1.196 154 Q HN 0.902 nan 8.270 nan 0.000 0.416 155 L N 3.979 125.163 121.223 -0.064 0.000 2.380 155 L HA 0.208 4.608 4.340 0.099 0.000 0.273 155 L C -0.583 176.160 176.870 -0.211 0.000 1.138 155 L CA 0.256 55.121 54.840 0.042 0.000 0.832 155 L CB 0.994 43.127 42.059 0.123 0.000 1.124 155 L HN 0.534 nan 8.230 nan 0.000 0.454 156 E N 3.933 123.787 120.200 -0.575 0.000 2.081 156 E HA 0.148 4.557 4.350 0.099 0.000 0.281 156 E C -0.673 175.834 176.600 -0.155 0.000 0.986 156 E CA -0.378 55.764 56.400 -0.429 0.000 0.796 156 E CB 0.562 29.867 29.700 -0.659 0.000 1.085 156 E HN 0.489 nan 8.360 nan 0.000 0.398 157 N N 1.234 119.896 118.700 -0.064 0.000 2.414 157 N HA -0.049 4.750 4.740 0.099 0.000 0.268 157 N C 1.013 176.536 175.510 0.021 0.000 1.286 157 N CA 1.241 54.291 53.050 0.001 0.000 0.896 157 N CB 0.463 38.946 38.487 -0.007 0.000 1.093 157 N HN 0.753 nan 8.380 nan 0.000 0.480 158 G N 1.890 110.729 108.800 0.065 0.000 2.166 158 G HA2 -0.217 3.802 3.960 0.099 0.000 0.260 158 G HA3 -0.217 3.802 3.960 0.099 0.000 0.260 158 G C 0.516 175.467 174.900 0.085 0.000 0.986 158 G CA 0.445 45.588 45.100 0.072 0.000 0.683 158 G HN 0.844 nan 8.290 nan 0.000 0.527 159 G N -1.352 107.506 108.800 0.096 0.000 2.462 159 G HA2 0.656 4.675 3.960 0.099 0.000 0.319 159 G HA3 0.656 4.675 3.960 0.099 0.000 0.319 159 G C -0.048 174.966 174.900 0.190 0.000 1.171 159 G CA -0.068 45.103 45.100 0.119 0.000 0.920 159 G HN 0.904 nan 8.290 nan 0.000 0.499 160 V N 0.880 120.888 119.914 0.156 0.000 2.432 160 V HA 0.534 4.713 4.120 0.099 0.000 0.271 160 V C 0.789 176.856 176.094 -0.047 0.000 1.046 160 V CA -0.596 61.745 62.300 0.069 0.000 0.945 160 V CB 0.490 32.348 31.823 0.059 0.000 0.992 160 V HN 0.951 nan 8.190 nan 0.000 0.471 161 A N 5.070 127.643 122.820 -0.411 0.000 2.306 161 A HA 0.633 5.012 4.320 0.099 0.000 0.314 161 A C 0.002 177.077 177.584 -0.849 0.000 1.164 161 A CA -0.718 50.709 52.037 -1.016 0.000 0.822 161 A CB 0.488 18.327 19.000 -1.934 0.000 1.130 161 A HN 0.793 nan 8.150 nan 0.000 0.496 162 N N 1.288 119.515 118.700 -0.789 0.000 2.443 162 N HA 0.444 5.243 4.740 0.099 0.000 0.269 162 N C -1.332 173.840 175.510 -0.564 0.000 0.985 162 N CA -0.160 52.572 53.050 -0.530 0.000 0.921 162 N CB 2.001 40.250 38.487 -0.396 0.000 1.195 162 N HN 0.344 nan 8.380 nan 0.000 0.492 163 V N 2.224 121.784 119.914 -0.590 0.000 2.667 163 V HA 0.540 4.719 4.120 0.099 0.000 0.308 163 V C -0.027 175.816 176.094 -0.418 0.000 1.048 163 V CA -0.661 61.285 62.300 -0.590 0.000 0.928 163 V CB 2.226 33.422 31.823 -1.044 0.000 1.004 163 V HN 0.270 nan 8.190 nan 0.000 0.444 164 V N 5.399 125.170 119.914 -0.238 0.000 2.623 164 V HA 0.540 4.719 4.120 0.099 0.000 0.304 164 V C -0.687 175.364 176.094 -0.072 0.000 1.054 164 V CA -0.329 61.890 62.300 -0.135 0.000 0.882 164 V CB 1.881 33.645 31.823 -0.097 0.000 1.002 164 V HN 0.689 nan 8.190 nan 0.000 0.424 165 I N 4.355 124.897 120.570 -0.047 0.000 2.439 165 I HA 0.515 4.744 4.170 0.099 0.000 0.283 165 I C -0.371 175.702 176.117 -0.073 0.000 1.023 165 I CA -0.461 60.836 61.300 -0.005 0.000 1.100 165 I CB 1.737 39.751 38.000 0.025 0.000 1.238 165 I HN 0.502 nan 8.210 nan 0.000 0.445 166 K N 5.655 125.991 120.400 -0.108 0.000 2.292 166 K HA 0.459 4.838 4.320 0.099 0.000 0.257 166 K C -1.794 174.665 176.600 -0.235 0.000 0.940 166 K CA -0.672 55.484 56.287 -0.218 0.000 0.811 166 K CB 1.842 34.252 32.500 -0.152 0.000 1.120 166 K HN 0.438 nan 8.250 nan 0.000 0.428 167 Y N 3.205 123.107 120.300 -0.663 0.000 2.338 167 Y HA 0.328 4.936 4.550 0.097 0.000 0.333 167 Y C -1.327 174.346 175.900 -0.378 0.000 0.968 167 Y CA -1.154 56.609 58.100 -0.562 0.000 1.123 167 Y CB 1.415 39.334 38.460 -0.902 0.000 1.165 167 Y HN 0.573 nan 8.280 nan 0.000 0.452 168 D N 5.339 125.283 120.400 -0.761 0.000 2.443 168 D HA 0.251 4.950 4.640 0.099 0.000 0.221 168 D C 1.214 177.039 176.300 -0.792 0.000 1.097 168 D CA 0.621 54.249 54.000 -0.620 0.000 0.865 168 D CB 1.683 42.283 40.800 -0.333 0.000 1.034 168 D HN 0.971 nan 8.370 nan 0.000 0.511 169 S N 5.301 120.581 115.700 -0.701 0.000 2.378 169 S HA -0.183 4.346 4.470 0.099 0.000 0.229 169 S C 0.074 174.526 174.600 -0.245 0.000 1.052 169 S CA 1.526 59.469 58.200 -0.428 0.000 1.084 169 S CB -1.099 62.005 63.200 -0.160 0.000 0.950 169 S HN 0.378 nan 8.310 nan 0.000 0.440 170 P HA -0.094 nan 4.420 nan 0.000 0.215 170 P C 1.318 178.555 177.300 -0.106 0.000 1.153 170 P CA 2.249 65.278 63.100 -0.118 0.000 0.853 170 P CB -0.495 31.144 31.700 -0.102 0.000 0.788 171 T N -4.735 109.736 114.554 -0.139 0.000 3.040 171 T HA 0.211 4.620 4.350 0.099 0.000 0.250 171 T C 0.818 175.477 174.700 -0.069 0.000 1.058 171 T CA -0.325 61.721 62.100 -0.091 0.000 0.988 171 T CB -0.569 68.249 68.868 -0.083 0.000 0.993 171 T HN 0.063 nan 8.240 nan 0.000 0.519 172 K N 0.861 121.186 120.400 -0.126 0.000 3.069 172 K HA -0.132 4.247 4.320 0.099 0.000 0.267 172 K C -0.604 176.088 176.600 0.154 0.000 1.082 172 K CA 0.361 56.669 56.287 0.035 0.000 0.782 172 K CB -1.982 30.587 32.500 0.114 0.000 1.230 172 K HN 0.573 nan 8.250 nan 0.000 0.488 173 I N 1.737 122.312 120.570 0.007 0.000 2.297 173 I HA 0.147 4.377 4.170 0.099 0.000 0.291 173 I C 0.074 176.299 176.117 0.179 0.000 1.033 173 I CA -0.930 60.417 61.300 0.078 0.000 1.253 173 I CB 0.756 38.753 38.000 -0.005 0.000 1.396 173 I HN 0.044 nan 8.210 nan 0.000 0.476 174 L N 7.870 129.252 121.223 0.264 0.000 2.275 174 L HA 0.451 4.850 4.340 0.099 0.000 0.288 174 L C -0.495 176.465 176.870 0.150 0.000 1.046 174 L CA 0.174 55.173 54.840 0.265 0.000 0.805 174 L CB 1.025 43.252 42.059 0.280 0.000 1.193 174 L HN 0.546 nan 8.230 nan 0.000 0.426 175 N N 3.421 122.178 118.700 0.095 0.000 2.238 175 N HA 0.706 5.505 4.740 0.099 0.000 0.302 175 N C -1.893 173.651 175.510 0.057 0.000 1.072 175 N CA -0.509 52.576 53.050 0.059 0.000 0.792 175 N CB 2.126 40.621 38.487 0.014 0.000 1.425 175 N HN 0.325 nan 8.380 nan 0.000 0.478 176 V N 2.493 122.441 119.914 0.057 0.000 2.525 176 V HA 0.496 4.675 4.120 0.099 0.000 0.299 176 V C -0.769 175.347 176.094 0.038 0.000 1.034 176 V CA -0.773 61.559 62.300 0.054 0.000 0.863 176 V CB 1.624 33.485 31.823 0.063 0.000 0.999 176 V HN 0.477 nan 8.190 nan 0.000 0.423 177 V N 5.995 125.914 119.914 0.007 0.000 2.409 177 V HA 0.545 4.724 4.120 0.099 0.000 0.291 177 V C -0.633 175.427 176.094 -0.057 0.000 1.020 177 V CA -0.594 61.698 62.300 -0.013 0.000 0.848 177 V CB 1.776 33.574 31.823 -0.042 0.000 0.990 177 V HN 0.668 nan 8.190 nan 0.000 0.430 178 L N 5.160 126.362 121.223 -0.035 0.000 2.333 178 L HA 0.975 5.374 4.340 0.099 0.000 0.280 178 L C -0.156 176.592 176.870 -0.204 0.000 1.004 178 L CA -0.357 54.384 54.840 -0.164 0.000 0.820 178 L CB 1.274 43.263 42.059 -0.115 0.000 1.247 178 L HN 0.767 nan 8.230 nan 0.000 0.416 179 A N 4.556 127.096 122.820 -0.467 0.000 2.422 179 A HA 0.756 5.135 4.320 0.099 0.000 0.302 179 A C -1.591 175.557 177.584 -0.727 0.000 1.041 179 A CA -0.340 51.420 52.037 -0.461 0.000 0.708 179 A CB 0.807 19.549 19.000 -0.430 0.000 1.257 179 A HN 0.565 nan 8.150 nan 0.000 0.414 180 F N 1.934 121.752 119.950 -0.220 0.000 2.311 180 F HA 0.329 4.916 4.527 0.099 0.000 0.371 180 F C 1.198 176.926 175.800 -0.120 0.000 1.083 180 F CA 0.034 57.935 58.000 -0.166 0.000 1.113 180 F CB 1.161 40.156 39.000 -0.008 0.000 1.349 180 F HN 0.890 nan 8.300 nan 0.000 0.470 181 H N 0.035 119.157 119.070 0.087 0.000 2.357 181 H HA -0.155 4.460 4.556 0.098 0.000 0.301 181 H C 2.206 177.577 175.328 0.071 0.000 1.082 181 H CA 1.533 57.612 56.048 0.052 0.000 1.342 181 H CB 0.215 29.983 29.762 0.009 0.000 1.389 181 H HN 0.559 nan 8.280 nan 0.000 0.511 182 S N 0.262 116.086 115.700 0.207 0.000 2.520 182 S HA -0.100 4.429 4.470 0.099 0.000 0.249 182 S C 1.616 176.281 174.600 0.108 0.000 0.983 182 S CA 1.263 59.544 58.200 0.135 0.000 0.958 182 S CB -0.238 63.031 63.200 0.115 0.000 0.750 182 S HN 0.194 nan 8.310 nan 0.000 0.527 183 V N -0.705 119.287 119.914 0.129 0.000 3.497 183 V HA 0.510 4.689 4.120 0.099 0.000 0.272 183 V C 1.391 177.540 176.094 0.091 0.000 1.474 183 V CA 0.077 62.434 62.300 0.094 0.000 1.025 183 V CB -0.146 31.726 31.823 0.081 0.000 0.820 183 V HN 0.621 nan 8.190 nan 0.000 0.437 184 G N 2.480 111.348 108.800 0.113 0.000 2.203 184 G HA2 -0.187 3.832 3.960 0.099 0.000 0.231 184 G HA3 -0.187 3.832 3.960 0.099 0.000 0.231 184 G C 0.157 175.087 174.900 0.050 0.000 1.058 184 G CA 0.338 45.487 45.100 0.083 0.000 0.781 184 G HN 0.788 nan 8.290 nan 0.000 0.496 185 T N -2.566 112.028 114.554 0.066 0.000 2.856 185 T HA 0.791 5.200 4.350 0.099 0.000 0.283 185 T C -0.410 174.205 174.700 -0.142 0.000 1.008 185 T CA -0.742 61.337 62.100 -0.034 0.000 0.997 185 T CB 3.229 72.151 68.868 0.090 0.000 0.992 185 T HN 0.961 nan 8.240 nan 0.000 0.454 186 V N 2.706 122.404 119.914 -0.360 0.000 2.760 186 V HA 0.527 4.706 4.120 0.099 0.000 0.309 186 V C -1.590 174.194 176.094 -0.517 0.000 1.077 186 V CA -1.014 61.100 62.300 -0.310 0.000 0.910 186 V CB 1.637 33.371 31.823 -0.148 0.000 1.008 186 V HN 0.950 nan 8.190 nan 0.000 0.424 187 Y N 1.421 121.725 120.300 0.007 0.000 2.391 187 Y HA 0.688 5.297 4.550 0.098 0.000 0.341 187 Y C 0.297 176.203 175.900 0.010 0.000 0.965 187 Y CA -0.615 57.509 58.100 0.040 0.000 1.067 187 Y CB 2.390 40.886 38.460 0.061 0.000 1.199 187 Y HN 0.573 nan 8.280 nan 0.000 0.450 188 T N 4.786 119.433 114.554 0.156 0.000 2.879 188 T HA 0.656 5.066 4.350 0.099 0.000 0.290 188 T C -1.994 172.766 174.700 0.101 0.000 0.993 188 T CA -0.506 61.651 62.100 0.093 0.000 0.975 188 T CB 0.487 69.383 68.868 0.046 0.000 0.981 188 T HN 0.530 nan 8.240 nan 0.000 0.439 189 L N 4.780 126.053 121.223 0.084 0.000 2.410 189 L HA 0.881 5.280 4.340 0.099 0.000 0.270 189 L C -1.110 175.800 176.870 0.067 0.000 0.983 189 L CA -0.027 54.858 54.840 0.077 0.000 0.822 189 L CB 2.238 44.340 42.059 0.073 0.000 1.285 189 L HN 0.718 nan 8.230 nan 0.000 0.409 190 S N 4.237 119.976 115.700 0.065 0.000 2.540 190 S HA 0.679 5.208 4.470 0.099 0.000 0.275 190 S C -1.161 173.483 174.600 0.074 0.000 1.123 190 S CA -0.897 57.346 58.200 0.071 0.000 0.907 190 S CB 1.711 64.944 63.200 0.054 0.000 1.081 190 S HN 0.787 nan 8.310 nan 0.000 0.476 191 N N 0.977 119.735 118.700 0.096 0.000 2.610 191 N HA 0.466 5.265 4.740 0.099 0.000 0.264 191 N C -1.521 174.061 175.510 0.120 0.000 1.348 191 N CA -0.651 52.456 53.050 0.094 0.000 0.819 191 N CB 1.716 40.259 38.487 0.093 0.000 1.521 191 N HN 0.649 nan 8.380 nan 0.000 0.497 192 I N 1.833 122.465 120.570 0.103 0.000 2.441 192 I HA 0.236 4.466 4.170 0.099 0.000 0.287 192 I C -0.379 175.821 176.117 0.138 0.000 1.049 192 I CA -0.403 60.968 61.300 0.118 0.000 1.381 192 I CB 1.269 39.318 38.000 0.081 0.000 1.409 192 I HN 0.122 nan 8.210 nan 0.000 0.523 193 V N 5.364 125.386 119.914 0.179 0.000 2.623 193 V HA 0.174 4.353 4.120 0.099 0.000 0.304 193 V C -0.526 175.649 176.094 0.135 0.000 1.054 193 V CA -0.650 61.731 62.300 0.135 0.000 0.882 193 V CB 2.057 33.934 31.823 0.089 0.000 1.002 193 V HN 0.620 nan 8.190 nan 0.000 0.424 194 D N 4.462 124.913 120.400 0.085 0.000 2.564 194 D HA 0.272 4.971 4.640 0.099 0.000 0.226 194 D C 1.323 177.643 176.300 0.034 0.000 1.149 194 D CA -0.073 53.974 54.000 0.078 0.000 0.994 194 D CB 0.650 41.468 40.800 0.030 0.000 1.029 194 D HN 0.482 nan 8.370 nan 0.000 0.517 195 L N 1.917 123.165 121.223 0.042 0.000 2.054 195 L HA -0.281 4.118 4.340 0.099 0.000 0.220 195 L C 2.432 179.304 176.870 0.003 0.000 1.081 195 L CA 1.519 56.386 54.840 0.045 0.000 0.780 195 L CB -0.268 41.812 42.059 0.035 0.000 0.893 195 L HN 0.365 nan 8.230 nan 0.000 0.438 196 K N -0.112 120.178 120.400 -0.184 0.000 2.026 196 K HA -0.274 4.106 4.320 0.099 0.000 0.208 196 K C 2.149 178.453 176.600 -0.494 0.000 1.048 196 K CA 1.848 57.739 56.287 -0.660 0.000 0.929 196 K CB -0.120 31.987 32.500 -0.654 0.000 0.713 196 K HN 0.312 nan 8.250 nan 0.000 0.439 197 Q N -0.038 119.613 119.800 -0.248 0.000 2.291 197 Q HA -0.131 4.268 4.340 0.099 0.000 0.205 197 Q C 0.910 176.850 176.000 -0.100 0.000 0.970 197 Q CA 1.152 56.859 55.803 -0.161 0.000 0.876 197 Q CB 0.307 28.988 28.738 -0.094 0.000 0.935 197 Q HN 0.283 nan 8.270 nan 0.000 0.455 198 E N -0.807 119.353 120.200 -0.067 0.000 2.474 198 E HA 0.018 4.427 4.350 0.099 0.000 0.194 198 E C -0.380 176.062 176.600 -0.263 0.000 1.041 198 E CA 0.276 56.600 56.400 -0.126 0.000 0.874 198 E CB 0.475 30.108 29.700 -0.112 0.000 0.914 198 E HN 0.283 nan 8.360 nan 0.000 0.498 199 F N 0.874 120.831 119.950 0.012 0.000 2.576 199 F HA 0.211 4.789 4.527 0.086 0.000 0.365 199 F C -1.728 174.208 175.800 0.228 0.000 1.506 199 F CA -1.408 56.675 58.000 0.139 0.000 1.113 199 F CB 1.501 40.630 39.000 0.214 0.000 1.293 199 F HN -0.126 nan 8.300 nan 0.000 0.540 200 P HA -0.058 nan 4.420 nan 0.000 0.239 200 P C 0.329 177.867 177.300 0.397 0.000 1.184 200 P CA 1.108 64.365 63.100 0.262 0.000 0.760 200 P CB 0.382 32.130 31.700 0.079 0.000 0.884 201 N N -0.430 118.484 118.700 0.356 0.000 2.282 201 N HA 0.084 4.883 4.740 0.099 0.000 0.185 201 N C 0.761 176.437 175.510 0.276 0.000 1.099 201 N CA 0.482 53.697 53.050 0.275 0.000 0.878 201 N CB 0.636 39.238 38.487 0.192 0.000 0.993 201 N HN 0.184 nan 8.380 nan 0.000 0.481 202 S N 0.261 116.177 115.700 0.359 0.000 2.668 202 S HA 0.387 4.916 4.470 0.099 0.000 0.277 202 S C 0.394 175.076 174.600 0.138 0.000 1.170 202 S CA -0.617 57.730 58.200 0.244 0.000 0.994 202 S CB 1.171 64.519 63.200 0.248 0.000 1.051 202 S HN -0.043 nan 8.310 nan 0.000 0.484 203 E N 0.706 120.750 120.200 -0.260 0.000 2.418 203 E HA 0.015 4.424 4.350 0.099 0.000 0.197 203 E C -0.756 175.439 176.600 -0.675 0.000 1.026 203 E CA 0.674 56.487 56.400 -0.979 0.000 0.862 203 E CB 0.121 29.154 29.700 -1.112 0.000 0.799 203 E HN 0.761 nan 8.360 nan 0.000 0.518 204 W N 0.607 121.793 121.300 -0.190 0.000 2.627 204 W HA 0.442 5.147 4.660 0.075 0.000 0.339 204 W C -0.409 176.050 176.519 -0.099 0.000 1.058 204 W CA -0.889 56.382 57.345 -0.124 0.000 1.223 204 W CB 1.304 30.708 29.460 -0.094 0.000 1.389 204 W HN -0.311 nan 8.180 nan 0.000 0.541 205 V N -0.015 119.954 119.914 0.093 0.000 3.087 205 V HA 0.565 4.744 4.120 0.099 0.000 0.306 205 V C -0.877 175.207 176.094 -0.017 0.000 1.187 205 V CA -1.214 61.071 62.300 -0.026 0.000 0.999 205 V CB 1.842 33.488 31.823 -0.294 0.000 1.049 205 V HN 0.576 nan 8.190 nan 0.000 0.431 206 N N 1.251 119.938 118.700 -0.022 0.000 2.498 206 N HA 0.653 5.452 4.740 0.099 0.000 0.287 206 N C -0.877 174.512 175.510 -0.202 0.000 1.097 206 N CA -0.165 52.853 53.050 -0.054 0.000 0.973 206 N CB 2.058 40.542 38.487 -0.005 0.000 1.153 206 N HN 0.679 nan 8.380 nan 0.000 0.472 207 V N 0.666 120.431 119.914 -0.249 0.000 2.513 207 V HA 0.854 5.033 4.120 0.099 0.000 0.299 207 V C 0.623 176.472 176.094 -0.408 0.000 1.035 207 V CA -0.440 61.604 62.300 -0.426 0.000 0.889 207 V CB 1.512 33.105 31.823 -0.383 0.000 0.988 207 V HN 0.846 nan 8.190 nan 0.000 0.440 208 G N 3.352 111.576 108.800 -0.961 0.000 2.559 208 G HA2 0.631 4.650 3.960 0.099 0.000 0.291 208 G HA3 0.631 4.650 3.960 0.099 0.000 0.291 208 G C -1.966 172.342 174.900 -0.986 0.000 1.424 208 G CA -0.752 43.868 45.100 -0.799 0.000 0.786 208 G HN 0.578 nan 8.290 nan 0.000 0.485 209 L N 0.339 121.207 121.223 -0.591 0.000 2.330 209 L HA 0.861 5.260 4.340 0.099 0.000 0.271 209 L C 0.299 177.154 176.870 -0.025 0.000 1.013 209 L CA -0.915 53.674 54.840 -0.417 0.000 0.816 209 L CB 2.111 43.731 42.059 -0.732 0.000 1.287 209 L HN 0.635 nan 8.230 nan 0.000 0.435 210 S N 0.809 116.506 115.700 -0.005 0.000 2.550 210 S HA 0.914 5.443 4.470 0.099 0.000 0.270 210 S C -1.595 172.931 174.600 -0.123 0.000 1.145 210 S CA -0.099 58.080 58.200 -0.035 0.000 0.852 210 S CB 1.971 65.127 63.200 -0.073 0.000 1.119 210 S HN 0.882 nan 8.310 nan 0.000 0.465 211 A N 1.545 124.283 122.820 -0.137 0.000 2.602 211 A HA 0.970 5.349 4.320 0.099 0.000 0.290 211 A C -0.596 176.940 177.584 -0.080 0.000 1.114 211 A CA -0.283 51.614 52.037 -0.233 0.000 0.683 211 A CB 1.397 20.178 19.000 -0.364 0.000 1.281 211 A HN 1.747 nan 8.150 nan 0.000 0.416 212 T N -1.618 112.915 114.554 -0.036 0.000 2.942 212 T HA 0.732 5.141 4.350 0.099 0.000 0.327 212 T C -0.360 174.468 174.700 0.214 0.000 1.360 212 T CA 0.029 62.187 62.100 0.097 0.000 1.055 212 T CB 1.120 70.017 68.868 0.048 0.000 1.261 212 T HN 1.710 nan 8.240 nan 0.000 0.485 213 T N -0.391 114.272 114.554 0.181 0.000 2.952 213 T HA 0.786 5.195 4.350 0.099 0.000 0.286 213 T C 1.090 175.859 174.700 0.115 0.000 1.024 213 T CA -0.366 61.828 62.100 0.156 0.000 1.029 213 T CB 1.006 69.953 68.868 0.132 0.000 1.094 213 T HN 1.209 nan 8.240 nan 0.000 0.515 214 G N -0.396 108.429 108.800 0.041 0.000 2.945 214 G HA2 0.104 4.123 3.960 0.099 0.000 0.248 214 G HA3 0.104 4.123 3.960 0.099 0.000 0.248 214 G C -0.203 174.808 174.900 0.186 0.000 1.250 214 G CA -0.114 44.964 45.100 -0.038 0.000 0.886 214 G HN 0.734 nan 8.290 nan 0.000 0.609 215 Y N -0.405 119.835 120.300 -0.101 0.000 2.497 215 Y HA 0.314 4.922 4.550 0.098 0.000 0.265 215 Y C 2.031 177.799 175.900 -0.219 0.000 1.111 215 Y CA 0.626 58.701 58.100 -0.042 0.000 1.288 215 Y CB -0.494 37.934 38.460 -0.053 0.000 1.082 215 Y HN 0.723 nan 8.280 nan 0.000 0.536 216 Q N 0.882 120.532 119.800 -0.249 0.000 2.527 216 Q HA 0.774 5.174 4.340 0.099 0.000 0.220 216 Q C -0.080 175.307 176.000 -1.021 0.000 1.014 216 Q CA -0.385 55.074 55.803 -0.574 0.000 0.978 216 Q CB -0.170 28.346 28.738 -0.369 0.000 1.245 216 Q HN 0.243 nan 8.270 nan 0.000 0.513 217 K N 1.033 120.768 120.400 -1.108 0.000 2.183 217 K HA 0.573 4.952 4.320 0.099 0.000 0.274 217 K C 0.265 176.582 176.600 -0.471 0.000 1.009 217 K CA 0.112 55.768 56.287 -1.051 0.000 0.888 217 K CB 0.409 32.251 32.500 -1.098 0.000 1.078 217 K HN 0.950 nan 8.250 nan 0.000 0.459 218 N N -1.176 117.363 118.700 -0.268 0.000 2.965 218 N HA -0.139 4.660 4.740 0.099 0.000 0.232 218 N C 0.221 175.578 175.510 -0.256 0.000 0.913 218 N CA 1.433 54.245 53.050 -0.396 0.000 0.981 218 N CB -1.546 36.540 38.487 -0.668 0.000 1.077 218 N HN 1.173 nan 8.380 nan 0.000 0.589 219 A N 0.149 122.856 122.820 -0.190 0.000 3.168 219 A HA 0.667 5.047 4.320 0.099 0.000 0.260 219 A C 0.636 178.188 177.584 -0.053 0.000 1.598 219 A CA 0.584 52.527 52.037 -0.156 0.000 1.285 219 A CB -0.481 18.364 19.000 -0.257 0.000 1.149 219 A HN 0.519 nan 8.150 nan 0.000 0.630 220 V N 0.150 120.081 119.914 0.027 0.000 3.130 220 V HA 0.944 5.123 4.120 0.099 0.000 0.310 220 V C -0.604 175.530 176.094 0.066 0.000 1.158 220 V CA -0.750 61.592 62.300 0.070 0.000 1.029 220 V CB 1.912 33.808 31.823 0.121 0.000 1.057 220 V HN 0.726 nan 8.190 nan 0.000 0.436 221 E N 0.932 121.101 120.200 -0.051 0.000 2.430 221 E HA 0.644 5.053 4.350 0.099 0.000 0.279 221 E C -0.817 175.559 176.600 -0.373 0.000 1.003 221 E CA -0.247 56.067 56.400 -0.144 0.000 0.801 221 E CB 1.804 31.437 29.700 -0.111 0.000 1.313 221 E HN 0.952 nan 8.360 nan 0.000 0.459 222 T N -1.029 113.359 114.554 -0.277 0.000 2.909 222 T HA 0.399 4.808 4.350 0.099 0.000 0.289 222 T C -0.518 173.987 174.700 -0.326 0.000 1.005 222 T CA -0.488 61.467 62.100 -0.241 0.000 1.084 222 T CB 0.414 69.245 68.868 -0.062 0.000 0.975 222 T HN 0.553 nan 8.240 nan 0.000 0.509 223 H N 0.756 119.847 119.070 0.036 0.000 2.854 223 H HA 0.385 5.000 4.556 0.099 0.000 0.275 223 H C -0.619 174.719 175.328 0.015 0.000 1.198 223 H CA -0.654 55.403 56.048 0.014 0.000 1.489 223 H CB 0.806 30.553 29.762 -0.025 0.000 1.519 223 H HN 0.660 nan 8.280 nan 0.000 0.503 224 E N 3.021 123.325 120.200 0.173 0.000 2.171 224 E HA 0.328 4.737 4.350 0.099 0.000 0.271 224 E C -0.461 176.251 176.600 0.187 0.000 0.916 224 E CA -0.892 55.589 56.400 0.135 0.000 0.774 224 E CB 2.102 31.881 29.700 0.132 0.000 1.128 224 E HN 0.348 nan 8.360 nan 0.000 0.403 225 I N 4.331 124.978 120.570 0.128 0.000 2.354 225 I HA 0.200 4.429 4.170 0.099 0.000 0.292 225 I C 0.941 177.272 176.117 0.357 0.000 0.989 225 I CA -0.077 61.357 61.300 0.224 0.000 1.188 225 I CB 1.172 39.216 38.000 0.073 0.000 1.342 225 I HN 0.694 nan 8.210 nan 0.000 0.457 226 I N 3.335 124.146 120.570 0.403 0.000 2.731 226 I HA -0.032 4.197 4.170 0.099 0.000 0.260 226 I C 0.872 177.255 176.117 0.444 0.000 1.138 226 I CA 0.660 62.194 61.300 0.391 0.000 1.461 226 I CB 0.213 38.372 38.000 0.264 0.000 1.128 226 I HN 0.696 nan 8.210 nan 0.000 0.438 227 S N -1.262 114.717 115.700 0.465 0.000 2.638 227 S HA 0.538 5.068 4.470 0.099 0.000 0.274 227 S C -1.908 173.080 174.600 0.647 0.000 1.157 227 S CA -0.609 57.824 58.200 0.388 0.000 0.826 227 S CB 2.619 65.979 63.200 0.267 0.000 1.139 227 S HN 0.241 nan 8.310 nan 0.000 0.474 228 W N 2.070 123.589 121.300 0.365 0.000 3.662 228 W HA 0.521 5.239 4.660 0.096 0.000 0.308 228 W C -1.382 175.395 176.519 0.429 0.000 1.128 228 W CA -0.329 57.327 57.345 0.518 0.000 1.305 228 W CB 0.784 30.663 29.460 0.698 0.000 1.097 228 W HN 1.118 nan 8.180 nan 0.000 0.393 229 S N 4.305 120.098 115.700 0.155 0.000 2.578 229 S HA 0.903 5.432 4.470 0.099 0.000 0.301 229 S C -1.214 173.097 174.600 -0.482 0.000 1.091 229 S CA -0.575 57.441 58.200 -0.307 0.000 1.032 229 S CB 2.792 65.891 63.200 -0.168 0.000 1.064 229 S HN 0.629 nan 8.310 nan 0.000 0.508 230 F N 0.438 119.683 119.950 -1.175 0.000 2.643 230 F HA 0.740 5.325 4.527 0.097 0.000 0.314 230 F C -0.934 174.470 175.800 -0.660 0.000 1.096 230 F CA -0.059 57.382 58.000 -0.932 0.000 0.953 230 F CB 2.220 40.324 39.000 -1.493 0.000 1.345 230 F HN 0.902 nan 8.300 nan 0.000 0.468 231 T N 2.607 116.437 114.554 -1.206 0.000 4.266 231 T HA 0.420 4.829 4.350 0.099 0.000 0.368 231 T C -1.478 172.820 174.700 -0.670 0.000 0.992 231 T CA -0.146 61.547 62.100 -0.679 0.000 1.044 231 T CB -0.056 68.587 68.868 -0.376 0.000 1.150 231 T HN 1.092 nan 8.240 nan 0.000 0.470 232 S N 2.920 118.412 115.700 -0.348 0.000 2.687 232 S HA 0.903 5.432 4.470 0.099 0.000 0.283 232 S C 0.132 174.707 174.600 -0.042 0.000 1.170 232 S CA -0.091 58.062 58.200 -0.079 0.000 1.008 232 S CB 1.608 64.901 63.200 0.155 0.000 1.026 232 S HN 1.639 nan 8.310 nan 0.000 0.541 233 S N 1.076 116.772 115.700 -0.007 0.000 2.673 233 S HA 0.569 5.099 4.470 0.099 0.000 0.256 233 S C -1.106 173.492 174.600 -0.004 0.000 1.141 233 S CA -0.591 57.596 58.200 -0.022 0.000 1.109 233 S CB 0.443 63.611 63.200 -0.053 0.000 1.101 233 S HN 0.861 nan 8.310 nan 0.000 0.471 234 L N 3.171 124.392 121.223 -0.003 0.000 2.262 234 L HA 0.745 5.144 4.340 0.099 0.000 0.288 234 L C 0.388 177.252 176.870 -0.009 0.000 1.035 234 L CA 0.010 54.849 54.840 -0.003 0.000 0.820 234 L CB 0.881 42.925 42.059 -0.024 0.000 1.204 234 L HN 0.801 nan 8.230 nan 0.000 0.424 235 Q N 3.082 122.878 119.800 -0.007 0.000 2.382 235 Q HA 0.778 5.177 4.340 0.099 0.000 0.229 235 Q C 0.450 176.449 176.000 -0.002 0.000 1.006 235 Q CA 0.668 56.466 55.803 -0.008 0.000 0.916 235 Q CB 0.238 28.968 28.738 -0.014 0.000 1.235 235 Q HN 1.644 nan 8.270 nan 0.000 0.512 236 E N 0.000 120.199 120.200 -0.002 0.000 2.725 236 E HA 0.000 4.409 4.350 0.099 0.000 0.291 236 E CA 0.000 56.402 56.400 0.003 0.000 0.976 236 E CB 0.000 nan 29.700 nan 0.000 0.812 236 E HN 0.000 nan 8.360 nan 0.000 0.440