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 1bq4_1_C DATA FIRST_RESID 1 DATA SEQUENCE PKLVLVRHGQ SEWNEKNLFT GWVDVKLSAK GQQEAARAGE LLKEKKVYPD DATA SEQUENCE VLYTSKLSRA IQTANIALEK ADRLWIPVNR SWRLNERHYG DLQGKDKAET DATA SEQUENCE LKKFGEEKFN TYRRSFDVPP PPIDASSPFS QKGDERYKYV DPNVLPETES DATA SEQUENCE LALVIDRLLP YWQDVIAKDL LSGKTVMIAA HGNSLRGLVK HLEGISDADI DATA SEQUENCE AKLNIPTGIP LVFELDENLK PSKPSYYLDP EAAAA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.335 177.300 0.059 0.000 1.155 1 P CA 0.000 63.125 63.100 0.042 0.000 0.800 1 P CB 0.000 31.717 31.700 0.028 0.000 0.726 2 K N 0.908 121.345 120.400 0.061 0.000 2.513 2 K HA 0.614 4.935 4.320 0.000 0.000 0.251 2 K C -1.858 174.787 176.600 0.075 0.000 0.939 2 K CA -0.746 55.581 56.287 0.066 0.000 0.793 2 K CB 2.164 34.696 32.500 0.054 0.000 1.241 2 K HN 0.465 nan 8.250 nan 0.000 0.431 3 L N 4.518 125.800 121.223 0.098 0.000 2.362 3 L HA 0.514 4.854 4.340 0.000 0.000 0.275 3 L C -1.596 175.338 176.870 0.106 0.000 0.998 3 L CA -0.550 54.356 54.840 0.111 0.000 0.820 3 L CB 1.955 44.087 42.059 0.121 0.000 1.270 3 L HN 0.360 nan 8.230 nan 0.000 0.415 4 V N 6.111 126.069 119.914 0.073 0.000 2.435 4 V HA 0.515 4.635 4.120 0.000 0.000 0.290 4 V C -0.150 175.978 176.094 0.056 0.000 1.030 4 V CA -0.545 61.779 62.300 0.040 0.000 0.881 4 V CB 1.483 33.320 31.823 0.023 0.000 0.983 4 V HN 0.616 nan 8.190 nan 0.000 0.445 5 L N 4.991 126.240 121.223 0.044 0.000 2.362 5 L HA 0.714 5.054 4.340 0.000 0.000 0.275 5 L C -0.953 175.940 176.870 0.039 0.000 0.998 5 L CA -0.808 54.061 54.840 0.049 0.000 0.820 5 L CB 2.199 44.303 42.059 0.074 0.000 1.270 5 L HN 0.377 nan 8.230 nan 0.000 0.415 6 V N 3.006 122.949 119.914 0.048 0.000 2.409 6 V HA 0.398 4.518 4.120 0.000 0.000 0.290 6 V C -0.020 176.124 176.094 0.083 0.000 1.017 6 V CA -0.639 61.699 62.300 0.063 0.000 0.841 6 V CB 1.586 33.440 31.823 0.051 0.000 1.003 6 V HN 0.710 nan 8.190 nan 0.000 0.426 7 R N 3.400 123.965 120.500 0.108 0.000 2.340 7 R HA 0.381 4.721 4.340 0.000 0.000 0.300 7 R C 0.215 176.589 176.300 0.123 0.000 1.069 7 R CA -0.488 55.688 56.100 0.126 0.000 0.984 7 R CB 0.605 30.964 30.300 0.098 0.000 1.003 7 R HN 0.982 nan 8.270 nan 0.000 0.459 8 H N 1.260 120.355 119.070 0.042 0.000 2.607 8 H HA 0.387 4.943 4.556 0.000 0.000 0.367 8 H C 0.609 175.973 175.328 0.061 0.000 1.181 8 H CA -0.549 55.527 56.048 0.047 0.000 1.402 8 H CB 0.755 30.548 29.762 0.051 0.000 1.474 8 H HN 0.706 nan 8.280 nan 0.000 0.596 9 G N 0.641 109.474 108.800 0.055 0.000 2.611 9 G HA2 0.142 4.102 3.960 0.000 0.000 0.273 9 G HA3 0.142 4.102 3.960 0.000 0.000 0.273 9 G C -0.586 174.306 174.900 -0.014 0.000 1.305 9 G CA -0.857 44.242 45.100 -0.002 0.000 1.010 9 G HN 0.940 nan 8.290 nan 0.000 0.509 10 Q N -0.821 118.979 119.800 0.000 0.000 2.395 10 Q HA 0.352 4.692 4.340 0.000 0.000 0.271 10 Q C 0.369 176.412 176.000 0.072 0.000 1.026 10 Q CA -0.021 55.794 55.803 0.020 0.000 0.900 10 Q CB 0.558 29.306 28.738 0.016 0.000 1.266 10 Q HN 0.499 nan 8.270 nan 0.000 0.430 11 S N 1.136 116.894 115.700 0.096 0.000 2.713 11 S HA 0.136 4.606 4.470 0.000 0.000 0.277 11 S C 0.488 175.155 174.600 0.112 0.000 1.168 11 S CA -0.702 57.565 58.200 0.112 0.000 0.994 11 S CB 1.144 64.420 63.200 0.127 0.000 1.054 11 S HN 0.759 nan 8.310 nan 0.000 0.555 12 E N -0.586 119.680 120.200 0.111 0.000 2.516 12 E HA -0.042 4.309 4.350 0.000 0.000 0.199 12 E C 0.131 176.917 176.600 0.310 0.000 1.069 12 E CA 0.591 57.082 56.400 0.153 0.000 0.876 12 E CB -0.039 29.729 29.700 0.113 0.000 0.843 12 E HN 0.718 nan 8.360 nan 0.000 0.530 13 W N 0.187 121.469 121.300 -0.030 0.000 2.893 13 W HA 0.123 4.783 4.660 0.000 0.000 0.253 13 W C 1.841 178.311 176.519 -0.083 0.000 1.171 13 W CA -0.429 56.877 57.345 -0.065 0.000 1.480 13 W CB -0.648 28.765 29.460 -0.078 0.000 0.963 13 W HN 0.012 nan 8.180 nan 0.000 0.637 14 N N 1.125 119.915 118.700 0.150 0.000 2.519 14 N HA -0.161 4.579 4.740 0.000 0.000 0.186 14 N C 1.232 176.744 175.510 0.003 0.000 1.062 14 N CA 1.145 54.218 53.050 0.038 0.000 0.910 14 N CB 0.121 38.633 38.487 0.041 0.000 0.958 14 N HN 0.320 nan 8.380 nan 0.000 0.445 15 E N 0.333 120.551 120.200 0.030 0.000 2.042 15 E HA -0.006 4.344 4.350 0.000 0.000 0.189 15 E C 1.067 177.651 176.600 -0.027 0.000 0.974 15 E CA 0.633 57.039 56.400 0.010 0.000 0.806 15 E CB 0.189 29.913 29.700 0.039 0.000 0.769 15 E HN 0.303 nan 8.360 nan 0.000 0.451 16 K N 1.017 121.393 120.400 -0.041 0.000 2.551 16 K HA 0.013 4.334 4.320 0.000 0.000 0.192 16 K C 0.100 176.596 176.600 -0.173 0.000 1.027 16 K CA 0.137 56.362 56.287 -0.104 0.000 1.059 16 K CB -0.212 32.201 32.500 -0.145 0.000 0.831 16 K HN 0.184 nan 8.250 nan 0.000 0.508 17 N N 0.968 119.570 118.700 -0.164 0.000 2.814 17 N HA -0.164 4.577 4.740 0.000 0.000 0.247 17 N C -1.254 174.044 175.510 -0.353 0.000 1.089 17 N CA -0.031 52.888 53.050 -0.219 0.000 0.682 17 N CB -0.897 37.479 38.487 -0.185 0.000 0.970 17 N HN 0.125 nan 8.380 nan 0.000 0.554 18 L N 0.877 121.873 121.223 -0.380 0.000 2.333 18 L HA 0.576 4.916 4.340 0.000 0.000 0.269 18 L C 0.207 176.847 176.870 -0.384 0.000 1.010 18 L CA -0.888 53.635 54.840 -0.529 0.000 0.818 18 L CB 1.115 42.623 42.059 -0.918 0.000 1.306 18 L HN -0.034 nan 8.230 nan 0.000 0.430 19 F N 0.364 120.171 119.950 -0.238 0.000 2.456 19 F HA 0.139 4.666 4.527 0.000 0.000 0.358 19 F C 1.275 177.061 175.800 -0.023 0.000 1.095 19 F CA 0.018 57.854 58.000 -0.274 0.000 1.216 19 F CB 1.319 40.106 39.000 -0.354 0.000 1.125 19 F HN 0.555 nan 8.300 nan 0.000 0.549 20 T N 1.418 116.088 114.554 0.193 0.000 3.044 20 T HA 0.240 4.590 4.350 0.000 0.000 0.237 20 T C 1.595 176.417 174.700 0.203 0.000 1.001 20 T CA 0.590 62.868 62.100 0.296 0.000 1.160 20 T CB -0.307 68.684 68.868 0.205 0.000 0.889 20 T HN 0.959 nan 8.240 nan 0.000 0.442 21 G N 1.164 110.099 108.800 0.223 0.000 2.634 21 G HA2 -0.296 3.665 3.960 0.000 0.000 0.318 21 G HA3 -0.296 3.665 3.960 0.000 0.000 0.318 21 G C 0.459 175.520 174.900 0.269 0.000 1.207 21 G CA 0.716 46.024 45.100 0.348 0.000 0.987 21 G HN 0.467 nan 8.290 nan 0.000 0.547 22 W N 1.420 122.626 121.300 -0.157 0.000 3.290 22 W HA 0.507 5.167 4.660 0.000 0.000 0.287 22 W C 1.080 177.554 176.519 -0.076 0.000 1.288 22 W CA -0.052 57.219 57.345 -0.123 0.000 1.725 22 W CB -0.591 28.786 29.460 -0.139 0.000 1.103 22 W HN 0.339 nan 8.180 nan 0.000 0.670 23 V N 1.760 121.720 119.914 0.076 0.000 2.485 23 V HA -0.115 4.005 4.120 0.000 0.000 0.287 23 V C 0.561 176.548 176.094 -0.178 0.000 1.022 23 V CA -0.172 62.088 62.300 -0.067 0.000 1.067 23 V CB 0.462 32.118 31.823 -0.279 0.000 0.967 23 V HN -0.119 nan 8.190 nan 0.000 0.479 24 D N 4.844 125.164 120.400 -0.134 0.000 2.745 24 D HA 0.093 4.733 4.640 0.000 0.000 0.229 24 D C 0.109 176.272 176.300 -0.229 0.000 1.088 24 D CA 0.091 54.001 54.000 -0.150 0.000 1.054 24 D CB -0.120 40.622 40.800 -0.096 0.000 1.132 24 D HN 0.332 nan 8.370 nan 0.000 0.464 25 V N 2.339 122.055 119.914 -0.329 0.000 2.715 25 V HA 0.041 4.161 4.120 0.000 0.000 0.299 25 V C 0.880 176.857 176.094 -0.196 0.000 1.054 25 V CA -0.453 61.602 62.300 -0.408 0.000 1.077 25 V CB 1.176 32.631 31.823 -0.614 0.000 0.972 25 V HN 0.291 nan 8.190 nan 0.000 0.484 26 K N 3.361 123.671 120.400 -0.151 0.000 2.270 26 K HA 0.288 4.608 4.320 0.000 0.000 0.276 26 K C -0.390 176.203 176.600 -0.012 0.000 1.023 26 K CA -0.732 55.517 56.287 -0.063 0.000 0.955 26 K CB 0.808 33.280 32.500 -0.046 0.000 0.975 26 K HN 0.471 nan 8.250 nan 0.000 0.471 27 L N 3.343 124.578 121.223 0.019 0.000 2.485 27 L HA 0.033 4.373 4.340 0.000 0.000 0.275 27 L C -0.077 176.822 176.870 0.050 0.000 1.207 27 L CA 0.790 55.667 54.840 0.062 0.000 0.855 27 L CB 0.880 42.978 42.059 0.066 0.000 1.114 27 L HN 0.819 nan 8.230 nan 0.000 0.485 28 S N 3.300 119.036 115.700 0.060 0.000 2.652 28 S HA 0.589 5.059 4.470 0.000 0.000 0.270 28 S C 1.203 175.827 174.600 0.040 0.000 1.243 28 S CA -0.268 57.962 58.200 0.049 0.000 0.999 28 S CB 1.174 64.404 63.200 0.051 0.000 0.973 28 S HN 0.903 nan 8.310 nan 0.000 0.544 29 A N 1.354 124.193 122.820 0.033 0.000 1.917 29 A HA -0.145 4.175 4.320 0.000 0.000 0.219 29 A C 2.161 179.760 177.584 0.026 0.000 1.182 29 A CA 1.819 53.872 52.037 0.027 0.000 0.633 29 A CB -0.920 18.094 19.000 0.023 0.000 0.819 29 A HN 0.879 nan 8.150 nan 0.000 0.448 30 K N -0.920 119.495 120.400 0.026 0.000 2.148 30 K HA -0.100 4.220 4.320 0.000 0.000 0.204 30 K C 1.962 178.578 176.600 0.027 0.000 1.050 30 K CA 1.224 57.524 56.287 0.023 0.000 0.942 30 K CB -0.354 32.157 32.500 0.019 0.000 0.724 30 K HN 0.461 nan 8.250 nan 0.000 0.446 31 G N 0.347 109.168 108.800 0.036 0.000 2.494 31 G HA2 -0.174 3.786 3.960 0.000 0.000 0.216 31 G HA3 -0.174 3.786 3.960 0.000 0.000 0.216 31 G C 1.199 176.130 174.900 0.051 0.000 1.140 31 G CA -0.032 45.096 45.100 0.046 0.000 0.801 31 G HN 0.348 nan 8.290 nan 0.000 0.536 32 Q N -0.273 119.553 119.800 0.043 0.000 2.224 32 Q HA -0.107 4.233 4.340 0.000 0.000 0.203 32 Q C 2.407 178.426 176.000 0.033 0.000 0.970 32 Q CA 1.151 56.977 55.803 0.038 0.000 0.865 32 Q CB -0.114 28.642 28.738 0.030 0.000 0.922 32 Q HN 0.622 nan 8.270 nan 0.000 0.445 33 Q N 1.029 120.847 119.800 0.030 0.000 2.123 33 Q HA -0.152 4.189 4.340 0.000 0.000 0.199 33 Q C 1.533 177.550 176.000 0.028 0.000 0.966 33 Q CA 0.915 56.734 55.803 0.026 0.000 0.845 33 Q CB 0.253 29.005 28.738 0.022 0.000 0.907 33 Q HN 0.398 nan 8.270 nan 0.000 0.439 34 E N 0.012 120.231 120.200 0.032 0.000 2.268 34 E HA -0.146 4.204 4.350 0.000 0.000 0.195 34 E C 1.781 178.406 176.600 0.042 0.000 0.995 34 E CA 0.662 57.083 56.400 0.034 0.000 0.836 34 E CB 0.026 29.747 29.700 0.034 0.000 0.763 34 E HN 0.435 nan 8.360 nan 0.000 0.491 35 A N 1.691 124.537 122.820 0.044 0.000 1.872 35 A HA -0.027 4.293 4.320 0.000 0.000 0.214 35 A C 2.427 180.032 177.584 0.035 0.000 1.187 35 A CA 1.461 53.524 52.037 0.044 0.000 0.614 35 A CB -0.485 18.540 19.000 0.042 0.000 0.826 35 A HN 0.274 nan 8.150 nan 0.000 0.442 36 A N -0.016 122.823 122.820 0.031 0.000 1.902 36 A HA -0.162 4.159 4.320 0.000 0.000 0.217 36 A C 2.181 179.783 177.584 0.030 0.000 1.181 36 A CA 2.136 54.190 52.037 0.028 0.000 0.623 36 A CB -0.478 18.537 19.000 0.025 0.000 0.818 36 A HN 0.495 nan 8.150 nan 0.000 0.443 37 R N 0.191 120.709 120.500 0.031 0.000 2.091 37 R HA -0.096 4.244 4.340 0.000 0.000 0.238 37 R C 2.143 178.465 176.300 0.036 0.000 1.136 37 R CA 2.024 58.143 56.100 0.031 0.000 0.959 37 R CB -0.790 29.527 30.300 0.029 0.000 0.856 37 R HN 0.398 nan 8.270 nan 0.000 0.437 38 A N -0.211 122.633 122.820 0.040 0.000 1.883 38 A HA -0.081 4.239 4.320 0.000 0.000 0.217 38 A C 2.435 180.042 177.584 0.039 0.000 1.186 38 A CA 1.866 53.930 52.037 0.044 0.000 0.624 38 A CB -1.598 17.430 19.000 0.047 0.000 0.822 38 A HN 0.570 nan 8.150 nan 0.000 0.444 39 G N 0.019 108.840 108.800 0.035 0.000 2.491 39 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 39 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 39 G C 1.272 176.196 174.900 0.040 0.000 1.180 39 G CA 1.034 46.155 45.100 0.035 0.000 0.774 39 G HN 0.586 nan 8.290 nan 0.000 0.562 40 E N 0.257 120.479 120.200 0.038 0.000 2.265 40 E HA -0.068 4.282 4.350 0.000 0.000 0.196 40 E C 2.346 178.967 176.600 0.035 0.000 0.996 40 E CA 0.421 56.844 56.400 0.038 0.000 0.832 40 E CB -0.211 29.509 29.700 0.033 0.000 0.756 40 E HN 0.342 nan 8.360 nan 0.000 0.491 41 L N 0.180 121.423 121.223 0.033 0.000 2.395 41 L HA 0.000 4.341 4.340 0.000 0.000 0.218 41 L C 2.207 179.087 176.870 0.016 0.000 1.130 41 L CA 0.812 55.670 54.840 0.029 0.000 0.826 41 L CB -0.306 41.777 42.059 0.041 0.000 0.941 41 L HN 0.070 nan 8.230 nan 0.000 0.451 42 L N -1.297 119.937 121.223 0.019 0.000 2.162 42 L HA -0.117 4.223 4.340 0.000 0.000 0.205 42 L C 2.463 179.315 176.870 -0.030 0.000 1.086 42 L CA 0.800 55.638 54.840 -0.004 0.000 0.778 42 L CB -0.259 41.817 42.059 0.028 0.000 0.928 42 L HN 0.191 nan 8.230 nan 0.000 0.446 43 K N 0.189 120.612 120.400 0.038 0.000 2.062 43 K HA -0.169 4.151 4.320 0.000 0.000 0.205 43 K C 2.002 178.621 176.600 0.032 0.000 1.051 43 K CA 1.090 57.430 56.287 0.089 0.000 0.941 43 K CB 0.132 32.697 32.500 0.109 0.000 0.719 43 K HN 0.196 nan 8.250 nan 0.000 0.440 44 E N 0.323 120.532 120.200 0.015 0.000 2.038 44 E HA -0.152 4.198 4.350 0.000 0.000 0.195 44 E C 0.794 177.380 176.600 -0.024 0.000 1.000 44 E CA 1.137 57.540 56.400 0.006 0.000 0.803 44 E CB 0.268 29.974 29.700 0.011 0.000 0.750 44 E HN 0.061 nan 8.360 nan 0.000 0.448 45 K N 0.918 121.291 120.400 -0.045 0.000 2.520 45 K HA 0.078 4.399 4.320 0.000 0.000 0.205 45 K C -0.286 176.229 176.600 -0.141 0.000 1.035 45 K CA -0.012 56.236 56.287 -0.065 0.000 1.188 45 K CB 0.099 32.581 32.500 -0.031 0.000 0.894 45 K HN 0.121 nan 8.250 nan 0.000 0.497 46 K N 0.389 120.648 120.400 -0.235 0.000 3.311 46 K HA -0.160 4.161 4.320 0.000 0.000 0.270 46 K C -0.511 175.650 176.600 -0.731 0.000 0.927 46 K CA 0.243 56.202 56.287 -0.546 0.000 0.706 46 K CB -1.622 30.719 32.500 -0.263 0.000 1.418 46 K HN -0.068 nan 8.250 nan 0.000 0.459 47 V N 1.750 121.302 119.914 -0.603 0.000 2.350 47 V HA 0.198 4.318 4.120 0.000 0.000 0.276 47 V C -0.169 175.704 176.094 -0.369 0.000 1.028 47 V CA -0.334 61.762 62.300 -0.339 0.000 0.860 47 V CB 0.547 32.299 31.823 -0.119 0.000 0.990 47 V HN 0.220 nan 8.190 nan 0.000 0.453 48 Y N 6.049 126.369 120.300 0.034 0.000 2.854 48 Y HA 0.332 4.882 4.550 0.000 0.000 0.330 48 Y C -2.089 173.809 175.900 -0.002 0.000 1.037 48 Y CA -2.710 55.403 58.100 0.022 0.000 1.263 48 Y CB 1.288 39.776 38.460 0.047 0.000 1.120 48 Y HN 0.543 nan 8.280 nan 0.000 0.532 49 P HA -0.029 nan 4.420 nan 0.000 0.266 49 P C -0.115 177.150 177.300 -0.059 0.000 1.215 49 P CA 0.401 63.516 63.100 0.024 0.000 0.763 49 P CB 0.801 32.489 31.700 -0.019 0.000 0.806 50 D N 1.572 121.952 120.400 -0.034 0.000 2.367 50 D HA 0.068 4.708 4.640 0.000 0.000 0.207 50 D C 0.382 176.604 176.300 -0.131 0.000 1.034 50 D CA 0.583 54.541 54.000 -0.069 0.000 0.861 50 D CB 0.761 41.584 40.800 0.039 0.000 0.943 50 D HN 0.188 nan 8.370 nan 0.000 0.515 51 V N 0.915 120.758 119.914 -0.120 0.000 3.000 51 V HA 0.425 4.545 4.120 0.000 0.000 0.300 51 V C -2.175 173.821 176.094 -0.165 0.000 1.251 51 V CA -1.015 61.187 62.300 -0.164 0.000 0.972 51 V CB 2.649 34.387 31.823 -0.141 0.000 1.065 51 V HN -0.067 nan 8.190 nan 0.000 0.431 52 L N 6.413 127.487 121.223 -0.248 0.000 2.334 52 L HA 0.782 5.122 4.340 0.000 0.000 0.276 52 L C -1.706 174.969 176.870 -0.325 0.000 1.014 52 L CA -0.160 54.566 54.840 -0.188 0.000 0.815 52 L CB 1.810 43.778 42.059 -0.151 0.000 1.268 52 L HN 0.717 nan 8.230 nan 0.000 0.428 53 Y N 2.548 122.855 120.300 0.012 0.000 2.391 53 Y HA 0.684 5.234 4.550 0.000 0.000 0.341 53 Y C 0.400 176.310 175.900 0.017 0.000 0.965 53 Y CA -0.163 57.970 58.100 0.055 0.000 1.067 53 Y CB 2.360 40.890 38.460 0.116 0.000 1.199 53 Y HN 0.812 nan 8.280 nan 0.000 0.450 54 T N -1.640 113.001 114.554 0.146 0.000 2.669 54 T HA 0.811 5.162 4.350 0.000 0.000 0.283 54 T C -0.231 174.476 174.700 0.011 0.000 1.019 54 T CA -0.569 61.547 62.100 0.028 0.000 1.039 54 T CB 1.292 70.145 68.868 -0.025 0.000 1.374 54 T HN 0.547 nan 8.240 nan 0.000 0.523 55 S N -0.402 115.275 115.700 -0.038 0.000 2.786 55 S HA 0.541 5.011 4.470 0.000 0.000 0.302 55 S C 0.345 174.936 174.600 -0.015 0.000 1.080 55 S CA -1.133 57.053 58.200 -0.023 0.000 0.925 55 S CB 0.892 64.123 63.200 0.052 0.000 1.325 55 S HN 0.741 nan 8.310 nan 0.000 0.576 56 K N 0.086 120.476 120.400 -0.018 0.000 2.410 56 K HA 0.349 4.669 4.320 0.000 0.000 0.200 56 K C -0.605 175.938 176.600 -0.094 0.000 1.023 56 K CA 0.032 56.276 56.287 -0.071 0.000 1.149 56 K CB -0.349 32.070 32.500 -0.135 0.000 0.859 56 K HN 0.411 nan 8.250 nan 0.000 0.514 57 L N 1.031 122.227 121.223 -0.045 0.000 2.265 57 L HA 0.130 4.471 4.340 0.000 0.000 0.288 57 L C 1.263 178.106 176.870 -0.046 0.000 1.058 57 L CA -0.298 54.496 54.840 -0.077 0.000 0.809 57 L CB 1.602 43.552 42.059 -0.182 0.000 1.179 57 L HN 0.022 nan 8.230 nan 0.000 0.429 58 S N 1.953 117.608 115.700 -0.076 0.000 2.440 58 S HA -0.193 4.278 4.470 0.000 0.000 0.240 58 S C 1.892 176.456 174.600 -0.060 0.000 1.014 58 S CA 1.454 59.615 58.200 -0.066 0.000 0.980 58 S CB -0.295 62.863 63.200 -0.070 0.000 0.775 58 S HN 0.707 nan 8.310 nan 0.000 0.499 59 R N 1.295 121.753 120.500 -0.070 0.000 2.115 59 R HA 0.166 4.506 4.340 0.000 0.000 0.226 59 R C 2.191 178.397 176.300 -0.156 0.000 1.100 59 R CA 1.191 57.246 56.100 -0.074 0.000 0.980 59 R CB -0.484 29.801 30.300 -0.024 0.000 0.875 59 R HN 0.330 nan 8.270 nan 0.000 0.445 60 A N 1.523 124.223 122.820 -0.200 0.000 1.935 60 A HA 0.075 4.395 4.320 0.000 0.000 0.214 60 A C 2.150 179.663 177.584 -0.118 0.000 1.178 60 A CA 0.557 52.440 52.037 -0.256 0.000 0.640 60 A CB -0.264 18.485 19.000 -0.418 0.000 0.825 60 A HN 0.231 nan 8.150 nan 0.000 0.447 61 I N -0.404 120.118 120.570 -0.080 0.000 2.127 61 I HA -0.350 3.820 4.170 0.000 0.000 0.241 61 I C 2.742 178.834 176.117 -0.041 0.000 1.075 61 I CA 2.005 63.272 61.300 -0.056 0.000 1.334 61 I CB -0.311 37.660 38.000 -0.049 0.000 1.040 61 I HN 0.488 nan 8.210 nan 0.000 0.405 62 Q N 0.160 119.940 119.800 -0.033 0.000 2.096 62 Q HA -0.265 4.075 4.340 0.000 0.000 0.208 62 Q C 2.101 178.099 176.000 -0.004 0.000 0.993 62 Q CA 2.773 58.567 55.803 -0.015 0.000 0.862 62 Q CB -0.137 28.596 28.738 -0.009 0.000 0.915 62 Q HN 0.488 nan 8.270 nan 0.000 0.416 63 T N 0.154 114.709 114.554 0.001 0.000 2.720 63 T HA -0.174 4.176 4.350 0.000 0.000 0.268 63 T C 1.676 176.381 174.700 0.009 0.000 1.037 63 T CA 1.341 63.455 62.100 0.022 0.000 1.144 63 T CB -0.363 68.534 68.868 0.049 0.000 0.864 63 T HN 0.497 nan 8.240 nan 0.000 0.444 64 A N 1.610 124.424 122.820 -0.011 0.000 1.898 64 A HA -0.013 4.307 4.320 0.000 0.000 0.214 64 A C 2.144 179.714 177.584 -0.023 0.000 1.183 64 A CA 1.327 53.353 52.037 -0.019 0.000 0.622 64 A CB -0.676 18.305 19.000 -0.033 0.000 0.824 64 A HN 0.572 nan 8.150 nan 0.000 0.444 65 N N -0.020 118.666 118.700 -0.022 0.000 2.025 65 N HA -0.138 4.602 4.740 0.000 0.000 0.194 65 N C 1.554 177.059 175.510 -0.008 0.000 1.044 65 N CA 1.653 54.691 53.050 -0.019 0.000 0.851 65 N CB -0.358 38.119 38.487 -0.017 0.000 1.036 65 N HN 0.439 nan 8.380 nan 0.000 0.422 66 I N 0.870 121.440 120.570 0.000 0.000 2.423 66 I HA -0.241 3.929 4.170 0.000 0.000 0.254 66 I C 2.257 178.381 176.117 0.011 0.000 1.151 66 I CA 0.683 61.988 61.300 0.009 0.000 1.421 66 I CB -0.174 37.835 38.000 0.016 0.000 1.079 66 I HN 0.222 nan 8.210 nan 0.000 0.431 67 A N 0.428 123.253 122.820 0.008 0.000 1.903 67 A HA 0.046 4.366 4.320 0.000 0.000 0.213 67 A C 2.144 179.731 177.584 0.005 0.000 1.185 67 A CA 0.708 52.752 52.037 0.012 0.000 0.628 67 A CB -0.542 18.467 19.000 0.015 0.000 0.830 67 A HN 0.346 nan 8.150 nan 0.000 0.446 68 L N -0.282 120.932 121.223 -0.015 0.000 2.291 68 L HA -0.084 4.256 4.340 0.000 0.000 0.214 68 L C 2.450 179.311 176.870 -0.014 0.000 1.120 68 L CA 1.047 55.867 54.840 -0.033 0.000 0.799 68 L CB -0.339 41.670 42.059 -0.084 0.000 0.925 68 L HN 0.390 nan 8.230 nan 0.000 0.446 69 E N 0.922 121.121 120.200 -0.001 0.000 2.077 69 E HA -0.205 4.145 4.350 0.000 0.000 0.193 69 E C 1.884 178.500 176.600 0.026 0.000 0.989 69 E CA 1.155 57.564 56.400 0.014 0.000 0.800 69 E CB 0.209 29.918 29.700 0.015 0.000 0.746 69 E HN 0.298 nan 8.360 nan 0.000 0.452 70 K N -0.062 120.354 120.400 0.027 0.000 2.288 70 K HA 0.011 4.331 4.320 0.000 0.000 0.201 70 K C 1.723 178.352 176.600 0.049 0.000 1.048 70 K CA 0.878 57.186 56.287 0.036 0.000 0.956 70 K CB -0.150 32.370 32.500 0.033 0.000 0.746 70 K HN 0.110 nan 8.250 nan 0.000 0.461 71 A N 0.922 123.771 122.820 0.050 0.000 2.218 71 A HA -0.002 4.318 4.320 0.000 0.000 0.209 71 A C -0.168 177.468 177.584 0.086 0.000 1.168 71 A CA 0.451 52.537 52.037 0.081 0.000 0.804 71 A CB 0.080 19.125 19.000 0.075 0.000 0.834 71 A HN 0.257 nan 8.150 nan 0.000 0.482 72 D N -1.598 118.839 120.400 0.061 0.000 3.046 72 D HA -0.156 4.485 4.640 0.000 0.000 0.210 72 D C 0.469 176.820 176.300 0.086 0.000 1.124 72 D CA 1.166 55.209 54.000 0.072 0.000 0.986 72 D CB -1.025 39.823 40.800 0.079 0.000 1.118 72 D HN 0.625 nan 8.370 nan 0.000 0.416 73 R N 0.474 120.972 120.500 -0.003 0.000 3.179 73 R HA 0.304 4.644 4.340 0.000 0.000 0.317 73 R C 1.939 178.029 176.300 -0.350 0.000 1.331 73 R CA -0.300 55.679 56.100 -0.202 0.000 1.184 73 R CB 0.111 30.259 30.300 -0.252 0.000 1.408 73 R HN 0.234 nan 8.270 nan 0.000 0.598 74 L N 0.940 122.094 121.223 -0.116 0.000 2.013 74 L HA -0.227 4.113 4.340 0.000 0.000 0.212 74 L C 2.481 179.278 176.870 -0.121 0.000 1.073 74 L CA 1.658 56.450 54.840 -0.081 0.000 0.753 74 L CB -0.494 41.584 42.059 0.032 0.000 0.890 74 L HN 0.597 nan 8.230 nan 0.000 0.432 75 W N 2.412 123.702 121.300 -0.018 0.000 2.361 75 W HA -0.164 4.496 4.660 0.000 0.000 0.270 75 W C 1.089 177.591 176.519 -0.028 0.000 1.210 75 W CA 0.015 57.346 57.345 -0.023 0.000 1.174 75 W CB -1.432 28.013 29.460 -0.026 0.000 1.131 75 W HN 0.133 nan 8.180 nan 0.000 0.575 76 I N 1.224 121.453 120.570 -0.567 0.000 2.892 76 I HA 0.233 4.403 4.170 0.000 0.000 0.287 76 I C -1.899 174.113 176.117 -0.174 0.000 1.205 76 I CA -1.992 59.017 61.300 -0.484 0.000 1.409 76 I CB -0.428 37.147 38.000 -0.707 0.000 1.367 76 I HN -0.357 nan 8.210 nan 0.000 0.597 77 P HA 0.080 nan 4.420 nan 0.000 0.265 77 P C -0.739 176.458 177.300 -0.172 0.000 1.187 77 P CA -0.106 62.937 63.100 -0.095 0.000 0.766 77 P CB 0.780 32.428 31.700 -0.086 0.000 0.820 78 V N 2.669 122.494 119.914 -0.149 0.000 2.577 78 V HA 0.509 4.629 4.120 0.000 0.000 0.303 78 V C -1.293 174.709 176.094 -0.153 0.000 1.042 78 V CA -0.572 61.623 62.300 -0.175 0.000 0.872 78 V CB 1.637 33.391 31.823 -0.116 0.000 0.998 78 V HN 0.445 nan 8.190 nan 0.000 0.423 79 N N 5.589 124.154 118.700 -0.226 0.000 2.372 79 N HA 0.670 5.410 4.740 0.000 0.000 0.285 79 N C -1.067 174.498 175.510 0.092 0.000 1.008 79 N CA -0.747 52.266 53.050 -0.061 0.000 0.880 79 N CB 1.858 40.288 38.487 -0.095 0.000 1.239 79 N HN 0.686 nan 8.380 nan 0.000 0.484 80 R N 0.935 121.490 120.500 0.093 0.000 2.514 80 R HA 0.703 5.043 4.340 0.000 0.000 0.301 80 R C -0.942 175.366 176.300 0.013 0.000 0.962 80 R CA -0.848 55.284 56.100 0.054 0.000 0.882 80 R CB 1.953 32.258 30.300 0.009 0.000 1.143 80 R HN 0.442 nan 8.270 nan 0.000 0.452 81 S N 2.461 118.097 115.700 -0.106 0.000 2.603 81 S HA 0.117 4.587 4.470 0.000 0.000 0.274 81 S C 0.743 175.215 174.600 -0.212 0.000 1.168 81 S CA -0.984 57.057 58.200 -0.265 0.000 0.963 81 S CB 0.649 63.260 63.200 -0.981 0.000 1.078 81 S HN 0.864 nan 8.310 nan 0.000 0.477 82 W N 6.129 127.372 121.300 -0.095 0.000 2.313 82 W HA -0.197 4.463 4.660 0.000 0.000 0.293 82 W C 0.900 177.360 176.519 -0.097 0.000 1.216 82 W CA 1.313 58.623 57.345 -0.058 0.000 1.223 82 W CB -0.767 28.733 29.460 0.066 0.000 1.138 82 W HN 0.760 nan 8.180 nan 0.000 0.535 83 R N 0.769 120.501 120.500 -1.281 0.000 2.237 83 R HA -0.001 4.340 4.340 0.000 0.000 0.219 83 R C 2.263 178.248 176.300 -0.525 0.000 1.080 83 R CA 1.100 56.469 56.100 -1.219 0.000 0.995 83 R CB -0.407 29.246 30.300 -1.079 0.000 0.875 83 R HN 0.307 nan 8.270 nan 0.000 0.462 84 L N 0.729 121.729 121.223 -0.370 0.000 2.592 84 L HA 0.057 4.397 4.340 0.000 0.000 0.227 84 L C 0.161 177.028 176.870 -0.005 0.000 1.127 84 L CA -0.289 54.463 54.840 -0.147 0.000 0.884 84 L CB -0.226 41.776 42.059 -0.096 0.000 1.065 84 L HN 0.098 nan 8.230 nan 0.000 0.457 85 N N 1.158 119.838 118.700 -0.034 0.000 2.237 85 N HA -0.095 4.646 4.740 0.000 0.000 0.222 85 N C 0.250 175.883 175.510 0.205 0.000 1.311 85 N CA 0.296 53.367 53.050 0.035 0.000 0.880 85 N CB 0.301 38.607 38.487 -0.302 0.000 1.106 85 N HN 0.089 nan 8.380 nan 0.000 0.435 86 E N 0.241 120.457 120.200 0.026 0.000 2.345 86 E HA 0.123 4.473 4.350 0.000 0.000 0.259 86 E C -0.213 176.577 176.600 0.315 0.000 1.117 86 E CA -0.643 55.845 56.400 0.147 0.000 0.913 86 E CB 0.677 30.360 29.700 -0.029 0.000 1.057 86 E HN 0.277 nan 8.360 nan 0.000 0.432 87 R N 2.435 123.104 120.500 0.280 0.000 2.522 87 R HA -0.066 4.274 4.340 0.000 0.000 0.284 87 R C -0.481 175.990 176.300 0.285 0.000 1.032 87 R CA -0.097 56.136 56.100 0.223 0.000 1.049 87 R CB 0.089 30.411 30.300 0.037 0.000 0.956 87 R HN 0.682 nan 8.270 nan 0.000 0.422 88 H N 4.608 123.698 119.070 0.033 0.000 2.899 88 H HA -0.068 4.488 4.556 0.000 0.000 0.303 88 H C -0.168 175.055 175.328 -0.175 0.000 1.042 88 H CA 0.593 56.523 56.048 -0.197 0.000 1.479 88 H CB 0.369 29.689 29.762 -0.737 0.000 1.493 88 H HN 0.602 nan 8.280 nan 0.000 0.534 89 Y N 4.022 124.277 120.300 -0.076 0.000 2.578 89 Y HA -0.024 4.526 4.550 0.001 0.000 0.297 89 Y C 1.953 177.821 175.900 -0.053 0.000 1.176 89 Y CA 0.893 58.947 58.100 -0.077 0.000 1.315 89 Y CB 0.123 38.530 38.460 -0.088 0.000 1.031 89 Y HN 1.086 nan 8.280 nan 0.000 0.524 90 G N 0.591 109.525 108.800 0.223 0.000 2.591 90 G HA2 -0.487 3.473 3.960 0.000 0.000 0.298 90 G HA3 -0.487 3.473 3.960 0.000 0.000 0.298 90 G C 0.878 175.848 174.900 0.117 0.000 1.195 90 G CA 0.731 45.906 45.100 0.124 0.000 0.989 90 G HN 0.342 nan 8.290 nan 0.000 0.551 91 D N -0.025 120.403 120.400 0.047 0.000 2.317 91 D HA 0.124 4.764 4.640 0.000 0.000 0.211 91 D C 2.556 178.945 176.300 0.149 0.000 0.966 91 D CA 0.508 54.572 54.000 0.106 0.000 0.876 91 D CB -0.113 40.745 40.800 0.097 0.000 0.927 91 D HN 0.196 nan 8.370 nan 0.000 0.519 92 L N 0.696 121.993 121.223 0.124 0.000 2.478 92 L HA 0.070 4.411 4.340 0.000 0.000 0.223 92 L C 0.728 177.739 176.870 0.235 0.000 1.140 92 L CA 0.730 55.666 54.840 0.161 0.000 0.842 92 L CB -0.686 41.310 42.059 -0.106 0.000 0.953 92 L HN 0.020 nan 8.230 nan 0.000 0.452 93 Q N 0.341 120.271 119.800 0.217 0.000 2.244 93 Q HA 0.303 4.644 4.340 0.000 0.000 0.278 93 Q C 1.071 177.133 176.000 0.104 0.000 1.093 93 Q CA 0.730 56.667 55.803 0.222 0.000 0.916 93 Q CB 0.046 28.915 28.738 0.218 0.000 1.159 93 Q HN 0.445 nan 8.270 nan 0.000 0.384 94 G N 2.815 111.551 108.800 -0.107 0.000 2.132 94 G HA2 -0.216 3.745 3.960 0.000 0.000 0.228 94 G HA3 -0.216 3.745 3.960 0.000 0.000 0.228 94 G C -0.267 174.289 174.900 -0.575 0.000 1.000 94 G CA -0.308 44.294 45.100 -0.829 0.000 0.693 94 G HN 0.439 nan 8.290 nan 0.000 0.515 95 K N 0.690 120.940 120.400 -0.250 0.000 2.324 95 K HA 0.316 4.636 4.320 0.000 0.000 0.253 95 K C -0.711 175.766 176.600 -0.206 0.000 0.932 95 K CA -0.916 55.291 56.287 -0.133 0.000 0.799 95 K CB 2.064 34.605 32.500 0.068 0.000 1.154 95 K HN 0.242 nan 8.250 nan 0.000 0.425 96 D N 2.878 123.139 120.400 -0.232 0.000 2.487 96 D HA -0.045 4.595 4.640 0.000 0.000 0.243 96 D C 0.557 176.723 176.300 -0.225 0.000 1.154 96 D CA 0.483 54.320 54.000 -0.271 0.000 0.876 96 D CB 0.926 41.608 40.800 -0.197 0.000 1.161 96 D HN 0.403 nan 8.370 nan 0.000 0.478 97 K N 3.065 123.219 120.400 -0.409 0.000 2.147 97 K HA -0.155 4.165 4.320 0.000 0.000 0.205 97 K C 1.826 178.438 176.600 0.021 0.000 1.049 97 K CA 1.234 57.345 56.287 -0.293 0.000 0.936 97 K CB -0.047 32.166 32.500 -0.478 0.000 0.722 97 K HN 0.438 nan 8.250 nan 0.000 0.446 98 A N 2.064 124.822 122.820 -0.103 0.000 1.897 98 A HA -0.153 4.167 4.320 0.000 0.000 0.215 98 A C 1.953 179.478 177.584 -0.098 0.000 1.181 98 A CA 1.118 53.080 52.037 -0.124 0.000 0.620 98 A CB -0.250 18.676 19.000 -0.124 0.000 0.821 98 A HN 0.275 nan 8.150 nan 0.000 0.443 99 E N -0.697 119.458 120.200 -0.075 0.000 2.110 99 E HA -0.134 4.216 4.350 0.000 0.000 0.193 99 E C 1.883 178.453 176.600 -0.049 0.000 0.988 99 E CA 1.529 57.889 56.400 -0.067 0.000 0.804 99 E CB -0.366 29.292 29.700 -0.070 0.000 0.745 99 E HN 0.527 nan 8.360 nan 0.000 0.458 100 T N 1.578 116.160 114.554 0.046 0.000 2.915 100 T HA -0.106 4.244 4.350 0.000 0.000 0.269 100 T C 1.696 176.552 174.700 0.260 0.000 1.071 100 T CA 0.524 62.713 62.100 0.148 0.000 1.132 100 T CB -0.098 69.093 68.868 0.539 0.000 0.878 100 T HN 0.022 nan 8.240 nan 0.000 0.479 101 L N 1.221 122.477 121.223 0.054 0.000 2.109 101 L HA 0.106 4.446 4.340 0.000 0.000 0.207 101 L C 1.827 178.641 176.870 -0.094 0.000 1.086 101 L CA 1.794 56.438 54.840 -0.326 0.000 0.760 101 L CB -0.408 41.146 42.059 -0.842 0.000 0.910 101 L HN 0.079 nan 8.230 nan 0.000 0.437 102 K N -0.834 119.517 120.400 -0.082 0.000 2.361 102 K HA -0.035 4.285 4.320 0.000 0.000 0.196 102 K C 1.825 178.409 176.600 -0.027 0.000 1.039 102 K CA 0.329 56.587 56.287 -0.048 0.000 1.001 102 K CB 0.104 32.567 32.500 -0.061 0.000 0.795 102 K HN 0.191 nan 8.250 nan 0.000 0.495 103 K N 0.010 120.357 120.400 -0.088 0.000 2.432 103 K HA -0.011 4.309 4.320 0.000 0.000 0.196 103 K C 0.484 177.042 176.600 -0.071 0.000 1.038 103 K CA 0.854 57.035 56.287 -0.175 0.000 0.986 103 K CB 0.308 32.577 32.500 -0.385 0.000 0.782 103 K HN 0.002 nan 8.250 nan 0.000 0.485 104 F N -0.707 119.319 119.950 0.127 0.000 2.577 104 F HA 0.333 4.860 4.527 0.001 0.000 0.282 104 F C 0.751 176.584 175.800 0.056 0.000 0.957 104 F CA 0.412 58.475 58.000 0.106 0.000 1.168 104 F CB 0.585 39.678 39.000 0.155 0.000 0.958 104 F HN 0.054 nan 8.300 nan 0.000 0.702 105 G N 0.695 109.648 108.800 0.255 0.000 2.617 105 G HA2 -0.141 3.819 3.960 0.000 0.000 0.686 105 G HA3 -0.141 3.819 3.960 0.000 0.000 0.686 105 G C 0.344 175.331 174.900 0.145 0.000 1.214 105 G CA -0.141 45.038 45.100 0.130 0.000 0.796 105 G HN 0.175 nan 8.290 nan 0.000 0.654 106 E N -0.375 119.872 120.200 0.079 0.000 2.130 106 E HA -0.191 4.159 4.350 0.000 0.000 0.196 106 E C 2.042 178.721 176.600 0.131 0.000 0.998 106 E CA 1.675 58.138 56.400 0.105 0.000 0.806 106 E CB 0.032 29.761 29.700 0.048 0.000 0.738 106 E HN 0.519 nan 8.360 nan 0.000 0.459 107 E N 0.367 120.606 120.200 0.064 0.000 2.072 107 E HA -0.166 4.184 4.350 0.000 0.000 0.191 107 E C 1.859 178.436 176.600 -0.039 0.000 0.985 107 E CA 0.876 57.287 56.400 0.019 0.000 0.801 107 E CB -0.115 29.580 29.700 -0.008 0.000 0.750 107 E HN 0.173 nan 8.360 nan 0.000 0.452 108 K N -0.569 119.779 120.400 -0.086 0.000 2.486 108 K HA -0.046 4.274 4.320 0.000 0.000 0.194 108 K C 1.615 177.995 176.600 -0.367 0.000 1.033 108 K CA 0.147 56.219 56.287 -0.359 0.000 1.004 108 K CB 0.053 32.292 32.500 -0.435 0.000 0.798 108 K HN -0.024 nan 8.250 nan 0.000 0.495 109 F N 0.478 120.369 119.950 -0.098 0.000 2.437 109 F HA 0.101 4.628 4.527 0.000 0.000 0.288 109 F C 1.842 177.691 175.800 0.081 0.000 1.085 109 F CA 0.405 58.459 58.000 0.090 0.000 1.430 109 F CB -0.046 39.051 39.000 0.162 0.000 1.120 109 F HN 0.030 nan 8.300 nan 0.000 0.556 110 N N -0.015 118.801 118.700 0.193 0.000 2.188 110 N HA -0.131 4.609 4.740 0.000 0.000 0.184 110 N C 1.691 177.215 175.510 0.023 0.000 1.018 110 N CA 1.888 55.013 53.050 0.125 0.000 0.858 110 N CB -0.450 38.108 38.487 0.119 0.000 0.989 110 N HN 0.237 nan 8.380 nan 0.000 0.426 111 T N 0.242 114.768 114.554 -0.046 0.000 2.564 111 T HA -0.124 4.226 4.350 0.000 0.000 0.259 111 T C 1.384 176.086 174.700 0.003 0.000 1.087 111 T CA 1.211 63.276 62.100 -0.058 0.000 1.184 111 T CB -0.562 68.209 68.868 -0.163 0.000 0.864 111 T HN 0.185 nan 8.240 nan 0.000 0.403 112 Y N 1.706 121.919 120.300 -0.145 0.000 2.283 112 Y HA -0.098 4.452 4.550 0.000 0.000 0.285 112 Y C 2.567 178.326 175.900 -0.236 0.000 1.176 112 Y CA 0.657 58.627 58.100 -0.217 0.000 1.229 112 Y CB -0.548 37.771 38.460 -0.235 0.000 0.975 112 Y HN 0.187 nan 8.280 nan 0.000 0.537 113 R N -1.180 119.291 120.500 -0.049 0.000 2.087 113 R HA 0.069 4.409 4.340 0.000 0.000 0.216 113 R C 1.588 177.912 176.300 0.040 0.000 1.114 113 R CA 0.450 56.536 56.100 -0.024 0.000 1.002 113 R CB 0.201 30.457 30.300 -0.072 0.000 0.903 113 R HN -0.049 nan 8.270 nan 0.000 0.445 114 R N 0.621 121.150 120.500 0.048 0.000 2.508 114 R HA 0.170 4.510 4.340 0.000 0.000 0.300 114 R C 0.320 176.667 176.300 0.079 0.000 0.970 114 R CA -0.026 56.118 56.100 0.074 0.000 1.102 114 R CB 0.732 31.086 30.300 0.090 0.000 1.246 114 R HN 0.137 nan 8.270 nan 0.000 0.539 115 S N -1.062 114.673 115.700 0.058 0.000 2.624 115 S HA 0.149 4.619 4.470 0.000 0.000 0.263 115 S C 0.932 175.611 174.600 0.132 0.000 1.287 115 S CA -0.481 57.771 58.200 0.086 0.000 0.990 115 S CB 0.826 64.059 63.200 0.054 0.000 0.950 115 S HN 0.149 nan 8.310 nan 0.000 0.561 116 F N 1.109 121.052 119.950 -0.012 0.000 2.262 116 F HA 0.172 4.699 4.527 0.000 0.000 0.292 116 F C 1.377 177.163 175.800 -0.024 0.000 1.081 116 F CA 1.272 59.263 58.000 -0.015 0.000 1.355 116 F CB 0.041 39.035 39.000 -0.010 0.000 1.069 116 F HN 0.756 nan 8.300 nan 0.000 0.506 117 D N -0.482 119.909 120.400 -0.016 0.000 2.535 117 D HA 0.151 4.792 4.640 0.000 0.000 0.229 117 D C -0.725 175.529 176.300 -0.075 0.000 1.238 117 D CA 0.282 54.214 54.000 -0.114 0.000 0.824 117 D CB -0.468 40.316 40.800 -0.027 0.000 1.045 117 D HN 0.027 nan 8.370 nan 0.000 0.500 118 V N 2.776 122.660 119.914 -0.051 0.000 2.293 118 V HA 0.373 4.493 4.120 0.000 0.000 0.275 118 V C -2.204 173.854 176.094 -0.059 0.000 1.021 118 V CA -1.398 60.882 62.300 -0.032 0.000 0.815 118 V CB 1.297 33.128 31.823 0.013 0.000 1.025 118 V HN 0.067 nan 8.190 nan 0.000 0.448 119 P HA 0.382 nan 4.420 nan 0.000 0.277 119 P C -2.762 174.363 177.300 -0.292 0.000 1.240 119 P CA -1.742 61.233 63.100 -0.208 0.000 0.798 119 P CB 0.747 32.321 31.700 -0.211 0.000 0.979 120 P HA 0.237 nan 4.420 nan 0.000 0.271 120 P C -2.318 174.651 177.300 -0.553 0.000 1.233 120 P CA -1.073 61.486 63.100 -0.903 0.000 0.789 120 P CB -1.192 30.104 31.700 -0.674 0.000 0.951 121 P HA 0.130 nan 4.420 nan 0.000 0.271 121 P C -2.317 174.884 177.300 -0.165 0.000 1.233 121 P CA -0.938 62.022 63.100 -0.233 0.000 0.789 121 P CB -0.875 30.752 31.700 -0.122 0.000 0.951 122 P HA 0.254 nan 4.420 nan 0.000 0.282 122 P C -0.564 176.717 177.300 -0.032 0.000 1.249 122 P CA -0.188 62.850 63.100 -0.104 0.000 0.806 122 P CB 0.733 32.359 31.700 -0.123 0.000 0.984 123 I N 1.926 122.501 120.570 0.009 0.000 2.371 123 I HA 0.140 4.310 4.170 0.000 0.000 0.290 123 I C 0.617 176.754 176.117 0.032 0.000 1.028 123 I CA -0.370 60.971 61.300 0.068 0.000 1.345 123 I CB 0.206 38.303 38.000 0.162 0.000 1.407 123 I HN 0.293 nan 8.210 nan 0.000 0.501 124 D N 5.354 125.773 120.400 0.032 0.000 2.419 124 D HA -0.027 4.613 4.640 0.000 0.000 0.236 124 D C 0.878 177.184 176.300 0.011 0.000 1.165 124 D CA 0.585 54.591 54.000 0.011 0.000 0.882 124 D CB 1.643 42.450 40.800 0.013 0.000 1.201 124 D HN 0.767 nan 8.370 nan 0.000 0.443 125 A N 2.562 125.379 122.820 -0.005 0.000 2.015 125 A HA -0.166 4.154 4.320 0.000 0.000 0.219 125 A C 2.211 179.794 177.584 -0.002 0.000 1.163 125 A CA 1.936 53.970 52.037 -0.004 0.000 0.646 125 A CB -0.438 18.553 19.000 -0.015 0.000 0.806 125 A HN 0.634 nan 8.150 nan 0.000 0.448 126 S N -0.451 115.244 115.700 -0.009 0.000 2.387 126 S HA -0.012 4.458 4.470 0.000 0.000 0.226 126 S C 1.286 175.864 174.600 -0.035 0.000 1.026 126 S CA 0.790 58.979 58.200 -0.019 0.000 0.972 126 S CB -0.910 62.280 63.200 -0.017 0.000 0.814 126 S HN 0.554 nan 8.310 nan 0.000 0.477 127 S N 3.210 118.894 115.700 -0.026 0.000 2.599 127 S HA 0.087 4.557 4.470 0.000 0.000 0.303 127 S C -1.715 172.803 174.600 -0.137 0.000 1.267 127 S CA -0.756 57.410 58.200 -0.057 0.000 1.055 127 S CB 0.398 63.611 63.200 0.022 0.000 0.790 127 S HN 0.218 nan 8.310 nan 0.000 0.500 128 P HA 0.027 nan 4.420 nan 0.000 0.228 128 P C -0.129 176.882 177.300 -0.481 0.000 1.151 128 P CA 1.062 63.868 63.100 -0.489 0.000 0.770 128 P CB 0.027 31.304 31.700 -0.706 0.000 0.786 129 F N -1.917 118.109 119.950 0.127 0.000 2.750 129 F HA 0.265 4.792 4.527 0.000 0.000 0.297 129 F C 0.995 176.873 175.800 0.130 0.000 1.138 129 F CA -0.542 57.551 58.000 0.155 0.000 1.346 129 F CB 0.191 39.326 39.000 0.226 0.000 0.965 129 F HN -0.248 nan 8.300 nan 0.000 0.514 130 S N 0.266 116.081 115.700 0.192 0.000 2.525 130 S HA 0.311 4.781 4.470 0.000 0.000 0.290 130 S C 0.569 175.280 174.600 0.185 0.000 1.152 130 S CA -0.411 57.895 58.200 0.176 0.000 1.072 130 S CB 1.328 64.590 63.200 0.103 0.000 1.027 130 S HN 0.302 nan 8.310 nan 0.000 0.500 131 Q N 1.807 121.753 119.800 0.243 0.000 2.220 131 Q HA 0.294 4.635 4.340 0.000 0.000 0.205 131 Q C -0.275 175.869 176.000 0.240 0.000 0.865 131 Q CA 0.034 56.020 55.803 0.306 0.000 0.960 131 Q CB 0.357 29.416 28.738 0.535 0.000 1.097 131 Q HN 0.347 nan 8.270 nan 0.000 0.493 132 K N 0.517 120.995 120.400 0.130 0.000 2.402 132 K HA 0.209 4.529 4.320 0.000 0.000 0.285 132 K C 0.666 177.305 176.600 0.065 0.000 1.054 132 K CA 0.809 57.136 56.287 0.066 0.000 1.001 132 K CB 0.295 32.801 32.500 0.011 0.000 0.946 132 K HN 0.472 nan 8.250 nan 0.000 0.473 133 G N 3.692 112.532 108.800 0.066 0.000 2.175 133 G HA2 -0.207 3.753 3.960 0.000 0.000 0.244 133 G HA3 -0.207 3.753 3.960 0.000 0.000 0.244 133 G C -0.173 174.757 174.900 0.050 0.000 0.982 133 G CA -0.113 45.010 45.100 0.038 0.000 0.641 133 G HN 0.627 nan 8.290 nan 0.000 0.527 134 D N 0.486 120.957 120.400 0.120 0.000 2.425 134 D HA 0.318 4.958 4.640 0.000 0.000 0.247 134 D C 1.380 177.684 176.300 0.005 0.000 1.147 134 D CA 0.107 54.162 54.000 0.091 0.000 0.879 134 D CB 0.949 41.857 40.800 0.179 0.000 1.179 134 D HN 0.410 nan 8.370 nan 0.000 0.456 135 E N 3.059 123.216 120.200 -0.073 0.000 2.136 135 E HA -0.322 4.028 4.350 0.000 0.000 0.202 135 E C 1.515 177.983 176.600 -0.219 0.000 1.019 135 E CA 1.207 57.522 56.400 -0.142 0.000 0.819 135 E CB 0.151 29.779 29.700 -0.121 0.000 0.739 135 E HN 0.487 nan 8.360 nan 0.000 0.458 136 R N -0.817 119.491 120.500 -0.319 0.000 2.328 136 R HA -0.126 4.214 4.340 0.000 0.000 0.207 136 R C 0.645 176.624 176.300 -0.536 0.000 1.056 136 R CA 1.258 57.078 56.100 -0.467 0.000 1.016 136 R CB -0.280 29.630 30.300 -0.650 0.000 0.872 136 R HN 0.338 nan 8.270 nan 0.000 0.471 137 Y N 1.244 121.512 120.300 -0.053 0.000 2.612 137 Y HA 0.220 4.770 4.550 0.000 0.000 0.250 137 Y C 1.364 177.194 175.900 -0.116 0.000 1.175 137 Y CA -0.742 57.324 58.100 -0.057 0.000 1.205 137 Y CB 0.788 39.246 38.460 -0.004 0.000 1.201 137 Y HN 0.093 nan 8.280 nan 0.000 0.532 138 K N -0.290 120.030 120.400 -0.133 0.000 2.442 138 K HA -0.106 4.214 4.320 0.000 0.000 0.198 138 K C -0.016 176.396 176.600 -0.315 0.000 1.042 138 K CA 1.425 57.539 56.287 -0.288 0.000 0.958 138 K CB -0.278 31.944 32.500 -0.462 0.000 0.766 138 K HN 0.438 nan 8.250 nan 0.000 0.474 139 Y N 1.262 121.576 120.300 0.025 0.000 2.720 139 Y HA 0.270 4.821 4.550 0.000 0.000 0.277 139 Y C -0.353 175.558 175.900 0.020 0.000 1.144 139 Y CA -1.187 56.926 58.100 0.022 0.000 1.221 139 Y CB 1.091 39.568 38.460 0.028 0.000 1.163 139 Y HN -0.187 nan 8.280 nan 0.000 0.537 140 V N -0.408 119.560 119.914 0.091 0.000 2.769 140 V HA 0.131 4.251 4.120 0.000 0.000 0.312 140 V C -0.408 175.653 176.094 -0.055 0.000 1.061 140 V CA -1.301 60.993 62.300 -0.010 0.000 0.931 140 V CB 2.000 33.716 31.823 -0.178 0.000 1.010 140 V HN 0.048 nan 8.190 nan 0.000 0.433 141 D N 4.925 125.286 120.400 -0.064 0.000 2.451 141 D HA 0.080 4.721 4.640 0.000 0.000 0.254 141 D C -1.496 174.737 176.300 -0.113 0.000 1.204 141 D CA -1.192 52.772 54.000 -0.060 0.000 0.896 141 D CB 1.493 42.269 40.800 -0.040 0.000 1.136 141 D HN 0.220 nan 8.370 nan 0.000 0.499 142 P HA -0.176 nan 4.420 nan 0.000 0.217 142 P C 0.621 177.851 177.300 -0.116 0.000 1.148 142 P CA 1.094 64.140 63.100 -0.090 0.000 0.834 142 P CB 0.158 31.824 31.700 -0.057 0.000 0.783 143 N N -1.271 117.367 118.700 -0.102 0.000 2.446 143 N HA -0.036 4.705 4.740 0.000 0.000 0.179 143 N C 1.606 177.038 175.510 -0.131 0.000 1.054 143 N CA 0.437 53.425 53.050 -0.103 0.000 0.905 143 N CB -0.326 38.119 38.487 -0.069 0.000 0.973 143 N HN 0.088 nan 8.380 nan 0.000 0.448 144 V N 1.193 121.007 119.914 -0.167 0.000 2.788 144 V HA 0.029 4.149 4.120 0.000 0.000 0.251 144 V C 0.444 176.363 176.094 -0.291 0.000 1.068 144 V CA 0.336 62.526 62.300 -0.183 0.000 1.090 144 V CB -0.126 31.604 31.823 -0.154 0.000 0.710 144 V HN 0.047 nan 8.190 nan 0.000 0.467 145 L N 3.890 124.874 121.223 -0.398 0.000 2.615 145 L HA 0.173 4.513 4.340 0.000 0.000 0.271 145 L C -1.565 175.047 176.870 -0.431 0.000 1.183 145 L CA -1.114 53.454 54.840 -0.453 0.000 0.933 145 L CB -0.431 41.415 42.059 -0.356 0.000 1.199 145 L HN 0.273 nan 8.230 nan 0.000 0.487 146 P HA 0.084 nan 4.420 nan 0.000 0.272 146 P C -0.123 176.613 177.300 -0.940 0.000 1.230 146 P CA -0.222 62.492 63.100 -0.644 0.000 0.788 146 P CB 1.266 32.586 31.700 -0.632 0.000 0.949 147 E N -0.783 118.943 120.200 -0.790 0.000 2.562 147 E HA 0.137 4.487 4.350 0.000 0.000 0.214 147 E C 0.245 176.380 176.600 -0.774 0.000 0.979 147 E CA 0.259 56.207 56.400 -0.753 0.000 1.002 147 E CB 0.846 30.335 29.700 -0.352 0.000 1.048 147 E HN 0.564 nan 8.360 nan 0.000 0.488 148 T N -0.128 113.955 114.554 -0.786 0.000 2.983 148 T HA 0.234 4.585 4.350 0.000 0.000 0.357 148 T C -1.934 172.557 174.700 -0.348 0.000 1.830 148 T CA -0.566 61.301 62.100 -0.390 0.000 1.080 148 T CB 1.310 70.019 68.868 -0.264 0.000 1.675 148 T HN -0.040 nan 8.240 nan 0.000 0.497 149 E N 0.696 120.737 120.200 -0.264 0.000 2.449 149 E HA 0.645 4.995 4.350 0.000 0.000 0.278 149 E C -1.120 175.330 176.600 -0.250 0.000 0.992 149 E CA -1.088 55.174 56.400 -0.230 0.000 0.807 149 E CB 2.216 31.823 29.700 -0.154 0.000 1.350 149 E HN 0.778 nan 8.360 nan 0.000 0.462 150 S N 0.162 115.727 115.700 -0.225 0.000 2.689 150 S HA 0.384 4.854 4.470 0.000 0.000 0.306 150 S C 0.803 175.249 174.600 -0.256 0.000 1.104 150 S CA -0.871 57.179 58.200 -0.249 0.000 0.973 150 S CB 1.042 64.086 63.200 -0.259 0.000 1.121 150 S HN 0.645 nan 8.310 nan 0.000 0.523 151 L N 0.635 121.689 121.223 -0.282 0.000 2.083 151 L HA -0.078 4.262 4.340 0.000 0.000 0.209 151 L C 2.743 179.358 176.870 -0.425 0.000 1.083 151 L CA 2.020 56.712 54.840 -0.245 0.000 0.752 151 L CB -1.084 40.907 42.059 -0.114 0.000 0.899 151 L HN 0.999 nan 8.230 nan 0.000 0.433 152 A N -0.331 121.987 122.820 -0.838 0.000 1.877 152 A HA -0.242 4.078 4.320 0.000 0.000 0.216 152 A C 2.046 179.437 177.584 -0.322 0.000 1.186 152 A CA 1.463 53.004 52.037 -0.828 0.000 0.620 152 A CB -0.683 17.769 19.000 -0.914 0.000 0.822 152 A HN 0.375 nan 8.150 nan 0.000 0.443 153 L N -0.399 120.671 121.223 -0.256 0.000 2.131 153 L HA -0.098 4.242 4.340 0.000 0.000 0.210 153 L C 2.467 179.292 176.870 -0.074 0.000 1.092 153 L CA 1.326 56.085 54.840 -0.134 0.000 0.759 153 L CB -0.465 41.512 42.059 -0.137 0.000 0.903 153 L HN 0.205 nan 8.230 nan 0.000 0.435 154 V N -0.971 118.891 119.914 -0.087 0.000 2.548 154 V HA -0.213 3.907 4.120 0.000 0.000 0.249 154 V C 2.260 178.328 176.094 -0.044 0.000 1.055 154 V CA 1.388 63.666 62.300 -0.037 0.000 1.065 154 V CB -0.200 31.613 31.823 -0.017 0.000 0.681 154 V HN 0.328 nan 8.190 nan 0.000 0.462 155 I N -0.395 120.145 120.570 -0.051 0.000 2.406 155 I HA -0.125 4.046 4.170 0.000 0.000 0.249 155 I C 2.206 178.323 176.117 -0.001 0.000 1.122 155 I CA 0.971 62.263 61.300 -0.015 0.000 1.431 155 I CB -0.322 37.700 38.000 0.036 0.000 1.087 155 I HN 0.268 nan 8.210 nan 0.000 0.424 156 D N 1.316 121.713 120.400 -0.006 0.000 2.123 156 D HA -0.209 4.431 4.640 0.000 0.000 0.196 156 D C 2.217 178.534 176.300 0.030 0.000 0.992 156 D CA 1.489 55.501 54.000 0.019 0.000 0.833 156 D CB -0.083 40.723 40.800 0.010 0.000 0.954 156 D HN 0.476 nan 8.370 nan 0.000 0.455 157 R N -0.003 120.500 120.500 0.005 0.000 2.140 157 R HA 0.134 4.474 4.340 0.000 0.000 0.213 157 R C 2.339 178.563 176.300 -0.127 0.000 1.059 157 R CA 0.229 56.310 56.100 -0.031 0.000 1.000 157 R CB -0.740 29.516 30.300 -0.073 0.000 0.910 157 R HN 0.089 nan 8.270 nan 0.000 0.455 158 L N 1.269 122.427 121.223 -0.109 0.000 2.017 158 L HA -0.048 4.292 4.340 0.000 0.000 0.208 158 L C 2.175 179.055 176.870 0.016 0.000 1.073 158 L CA 1.490 56.275 54.840 -0.091 0.000 0.745 158 L CB -0.262 41.751 42.059 -0.077 0.000 0.894 158 L HN 0.225 nan 8.230 nan 0.000 0.432 159 L N -0.454 120.785 121.223 0.027 0.000 2.021 159 L HA -0.234 4.106 4.340 0.000 0.000 0.215 159 L C -0.233 176.719 176.870 0.137 0.000 1.074 159 L CA 1.651 56.549 54.840 0.095 0.000 0.760 159 L CB -2.081 40.029 42.059 0.085 0.000 0.889 159 L HN 0.275 nan 8.230 nan 0.000 0.433 160 P HA -0.219 nan 4.420 nan 0.000 0.218 160 P C 1.299 178.653 177.300 0.089 0.000 1.148 160 P CA 1.340 64.494 63.100 0.091 0.000 0.822 160 P CB -0.043 31.718 31.700 0.103 0.000 0.784 161 Y N -0.992 119.287 120.300 -0.034 0.000 2.263 161 Y HA -0.124 4.426 4.550 0.000 0.000 0.292 161 Y C 2.273 178.101 175.900 -0.120 0.000 1.130 161 Y CA 1.056 59.109 58.100 -0.077 0.000 1.179 161 Y CB -0.835 37.558 38.460 -0.112 0.000 0.998 161 Y HN 0.044 nan 8.280 nan 0.000 0.532 162 W N 1.332 122.522 121.300 -0.183 0.000 2.355 162 W HA -0.228 4.432 4.660 0.000 0.000 0.309 162 W C 1.575 177.921 176.519 -0.288 0.000 1.206 162 W CA 2.113 59.277 57.345 -0.301 0.000 1.284 162 W CB -0.444 28.860 29.460 -0.261 0.000 1.145 162 W HN 0.225 nan 8.180 nan 0.000 0.502 163 Q N 0.076 119.647 119.800 -0.382 0.000 2.119 163 Q HA -0.185 4.155 4.340 0.000 0.000 0.201 163 Q C 1.629 177.420 176.000 -0.347 0.000 0.972 163 Q CA 2.073 57.644 55.803 -0.388 0.000 0.847 163 Q CB -0.162 28.524 28.738 -0.087 0.000 0.903 163 Q HN 0.185 nan 8.270 nan 0.000 0.433 164 D N -1.150 119.085 120.400 -0.275 0.000 2.369 164 D HA -0.022 4.619 4.640 0.000 0.000 0.231 164 D C 1.803 177.925 176.300 -0.298 0.000 0.967 164 D CA 0.552 54.420 54.000 -0.221 0.000 0.905 164 D CB 0.348 41.081 40.800 -0.111 0.000 1.044 164 D HN -0.038 nan 8.370 nan 0.000 0.487 165 V N 0.812 120.465 119.914 -0.436 0.000 2.374 165 V HA -0.035 4.085 4.120 0.000 0.000 0.241 165 V C 2.333 178.062 176.094 -0.608 0.000 1.034 165 V CA 0.880 62.859 62.300 -0.536 0.000 1.037 165 V CB -0.309 31.009 31.823 -0.841 0.000 0.682 165 V HN 0.139 nan 8.190 nan 0.000 0.463 166 I N 1.008 121.050 120.570 -0.881 0.000 2.252 166 I HA -0.160 4.010 4.170 0.000 0.000 0.245 166 I C 2.728 178.446 176.117 -0.665 0.000 1.102 166 I CA 1.392 62.180 61.300 -0.854 0.000 1.385 166 I CB -0.683 36.786 38.000 -0.886 0.000 1.064 166 I HN 0.265 nan 8.210 nan 0.000 0.414 167 A N 1.108 123.435 122.820 -0.821 0.000 1.940 167 A HA -0.288 4.032 4.320 0.000 0.000 0.219 167 A C 2.397 179.762 177.584 -0.365 0.000 1.176 167 A CA 2.108 53.746 52.037 -0.666 0.000 0.631 167 A CB -0.603 17.998 19.000 -0.665 0.000 0.814 167 A HN 0.405 nan 8.150 nan 0.000 0.446 168 K N -0.646 119.575 120.400 -0.299 0.000 2.097 168 K HA -0.211 4.109 4.320 0.000 0.000 0.206 168 K C 1.242 177.769 176.600 -0.123 0.000 1.049 168 K CA 1.796 57.977 56.287 -0.177 0.000 0.933 168 K CB -0.164 32.251 32.500 -0.141 0.000 0.717 168 K HN 0.392 nan 8.250 nan 0.000 0.442 169 D N 0.459 120.792 120.400 -0.111 0.000 2.103 169 D HA -0.117 4.523 4.640 0.000 0.000 0.199 169 D C 1.891 178.160 176.300 -0.051 0.000 0.978 169 D CA 0.590 54.567 54.000 -0.037 0.000 0.829 169 D CB -0.175 40.658 40.800 0.055 0.000 0.981 169 D HN 0.067 nan 8.370 nan 0.000 0.464 170 L N 0.865 122.027 121.223 -0.102 0.000 1.971 170 L HA -0.119 4.221 4.340 0.000 0.000 0.215 170 L C 2.366 179.193 176.870 -0.073 0.000 1.072 170 L CA 1.371 56.157 54.840 -0.089 0.000 0.758 170 L CB -1.066 40.888 42.059 -0.175 0.000 0.889 170 L HN 0.100 nan 8.230 nan 0.000 0.433 171 L N -1.460 119.698 121.223 -0.107 0.000 2.450 171 L HA -0.160 4.181 4.340 0.000 0.000 0.224 171 L C 1.940 178.782 176.870 -0.047 0.000 1.149 171 L CA 0.576 55.370 54.840 -0.076 0.000 0.816 171 L CB -0.356 41.644 42.059 -0.099 0.000 0.932 171 L HN 0.186 nan 8.230 nan 0.000 0.449 172 S N -0.697 114.978 115.700 -0.042 0.000 2.575 172 S HA 0.193 4.663 4.470 0.000 0.000 0.215 172 S C 1.363 175.960 174.600 -0.004 0.000 0.966 172 S CA 0.647 58.834 58.200 -0.022 0.000 0.911 172 S CB 0.439 63.626 63.200 -0.021 0.000 0.780 172 S HN 0.650 nan 8.310 nan 0.000 0.514 173 G N 1.690 110.489 108.800 -0.001 0.000 2.141 173 G HA2 -0.216 3.744 3.960 0.000 0.000 0.231 173 G HA3 -0.216 3.744 3.960 0.000 0.000 0.231 173 G C -0.159 174.758 174.900 0.029 0.000 0.984 173 G CA -0.285 44.824 45.100 0.016 0.000 0.660 173 G HN 0.452 nan 8.290 nan 0.000 0.525 174 K N 0.685 121.100 120.400 0.025 0.000 2.118 174 K HA 0.522 4.842 4.320 0.000 0.000 0.267 174 K C -0.141 176.485 176.600 0.044 0.000 0.991 174 K CA -0.332 55.978 56.287 0.038 0.000 0.916 174 K CB 1.131 33.651 32.500 0.032 0.000 1.041 174 K HN 0.059 nan 8.250 nan 0.000 0.455 175 T N 2.217 116.804 114.554 0.056 0.000 2.739 175 T HA 0.151 4.501 4.350 0.000 0.000 0.298 175 T C -0.056 174.681 174.700 0.061 0.000 0.929 175 T CA -0.576 61.562 62.100 0.062 0.000 1.014 175 T CB 0.161 69.075 68.868 0.077 0.000 0.914 175 T HN 0.172 nan 8.240 nan 0.000 0.509 176 V N 5.767 125.728 119.914 0.079 0.000 2.406 176 V HA 0.371 4.491 4.120 0.000 0.000 0.272 176 V C 0.261 176.426 176.094 0.120 0.000 1.043 176 V CA -0.774 61.597 62.300 0.119 0.000 0.915 176 V CB 1.023 32.947 31.823 0.169 0.000 0.988 176 V HN 0.868 nan 8.190 nan 0.000 0.466 177 M N 6.905 126.567 119.600 0.103 0.000 2.238 177 M HA 0.613 5.093 4.480 0.000 0.000 0.350 177 M C -1.365 175.012 176.300 0.128 0.000 1.138 177 M CA -0.218 55.132 55.300 0.083 0.000 1.040 177 M CB 0.997 33.615 32.600 0.030 0.000 1.639 177 M HN 0.530 nan 8.290 nan 0.000 0.451 178 I N 4.732 125.369 120.570 0.111 0.000 2.389 178 I HA 0.550 4.720 4.170 0.000 0.000 0.288 178 I C -0.525 175.620 176.117 0.047 0.000 0.999 178 I CA -0.742 60.628 61.300 0.116 0.000 1.129 178 I CB 1.909 39.972 38.000 0.105 0.000 1.288 178 I HN 0.849 nan 8.210 nan 0.000 0.444 179 A N 5.359 128.188 122.820 0.016 0.000 2.285 179 A HA 0.925 5.245 4.320 0.000 0.000 0.310 179 A C -0.260 177.240 177.584 -0.140 0.000 1.266 179 A CA -0.113 51.902 52.037 -0.037 0.000 0.832 179 A CB 1.067 20.045 19.000 -0.036 0.000 1.163 179 A HN 0.887 nan 8.150 nan 0.000 0.499 180 A N 2.353 125.045 122.820 -0.213 0.000 4.834 180 A HA 0.875 5.195 4.320 0.000 0.000 0.203 180 A C -0.631 176.617 177.584 -0.560 0.000 0.816 180 A CA -0.513 51.187 52.037 -0.563 0.000 0.730 180 A CB 0.635 19.444 19.000 -0.319 0.000 1.852 180 A HN 0.842 nan 8.150 nan 0.000 0.922 181 H N -1.179 117.974 119.070 0.138 0.000 2.797 181 H HA 0.493 5.050 4.556 0.000 0.000 0.362 181 H C 1.414 176.858 175.328 0.193 0.000 1.183 181 H CA -0.270 55.944 56.048 0.276 0.000 1.197 181 H CB 0.812 30.730 29.762 0.260 0.000 1.835 181 H HN 0.875 nan 8.280 nan 0.000 0.567 182 G N 0.876 109.862 108.800 0.311 0.000 2.863 182 G HA2 -0.387 3.573 3.960 0.000 0.000 0.217 182 G HA3 -0.387 3.573 3.960 0.000 0.000 0.217 182 G C 1.281 176.285 174.900 0.173 0.000 1.315 182 G CA 1.087 46.306 45.100 0.199 0.000 0.796 182 G HN 0.620 nan 8.290 nan 0.000 0.669 183 N N 0.901 119.712 118.700 0.185 0.000 2.091 183 N HA -0.190 4.550 4.740 0.000 0.000 0.193 183 N C 2.677 178.253 175.510 0.109 0.000 1.021 183 N CA 2.006 55.141 53.050 0.141 0.000 0.862 183 N CB -0.436 38.131 38.487 0.133 0.000 1.018 183 N HN 0.510 nan 8.380 nan 0.000 0.429 184 S N 0.787 116.563 115.700 0.128 0.000 2.383 184 S HA -0.009 4.462 4.470 0.000 0.000 0.227 184 S C 2.191 176.808 174.600 0.028 0.000 1.026 184 S CA 0.539 58.782 58.200 0.073 0.000 0.981 184 S CB -0.576 62.682 63.200 0.096 0.000 0.818 184 S HN 0.226 nan 8.310 nan 0.000 0.472 185 L N 0.922 122.176 121.223 0.053 0.000 2.109 185 L HA 0.053 4.393 4.340 0.000 0.000 0.207 185 L C 3.112 179.991 176.870 0.016 0.000 1.086 185 L CA 1.054 55.906 54.840 0.020 0.000 0.760 185 L CB -0.400 41.692 42.059 0.056 0.000 0.910 185 L HN 0.276 nan 8.230 nan 0.000 0.437 186 R N -0.033 120.501 120.500 0.058 0.000 2.073 186 R HA -0.041 4.300 4.340 0.000 0.000 0.229 186 R C 2.397 178.726 176.300 0.047 0.000 1.120 186 R CA 1.187 57.328 56.100 0.068 0.000 0.967 186 R CB -0.837 29.522 30.300 0.098 0.000 0.862 186 R HN 0.391 nan 8.270 nan 0.000 0.436 187 G N 1.863 110.689 108.800 0.044 0.000 2.469 187 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 187 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 187 G C 1.375 176.258 174.900 -0.029 0.000 1.136 187 G CA 0.540 45.663 45.100 0.038 0.000 0.759 187 G HN 0.173 nan 8.290 nan 0.000 0.562 188 L N 0.622 121.779 121.223 -0.111 0.000 2.131 188 L HA 0.126 4.466 4.340 0.000 0.000 0.206 188 L C 2.808 179.504 176.870 -0.290 0.000 1.087 188 L CA 1.148 55.819 54.840 -0.282 0.000 0.767 188 L CB -0.174 41.670 42.059 -0.358 0.000 0.917 188 L HN 0.070 nan 8.230 nan 0.000 0.441 189 V N -0.286 119.535 119.914 -0.155 0.000 2.667 189 V HA -0.214 3.906 4.120 0.000 0.000 0.252 189 V C 2.518 178.591 176.094 -0.036 0.000 1.065 189 V CA 1.641 63.887 62.300 -0.089 0.000 1.083 189 V CB -0.860 31.015 31.823 0.087 0.000 0.692 189 V HN 0.501 nan 8.190 nan 0.000 0.468 190 K N 0.191 120.583 120.400 -0.013 0.000 2.097 190 K HA -0.270 4.051 4.320 0.000 0.000 0.206 190 K C 2.167 178.752 176.600 -0.026 0.000 1.049 190 K CA 2.040 58.326 56.287 -0.001 0.000 0.933 190 K CB -0.236 32.288 32.500 0.039 0.000 0.717 190 K HN 0.690 nan 8.250 nan 0.000 0.442 191 H N 0.363 119.345 119.070 -0.146 0.000 2.261 191 H HA -0.034 4.523 4.556 0.000 0.000 0.301 191 H C 2.022 177.240 175.328 -0.183 0.000 1.067 191 H CA 2.117 58.061 56.048 -0.172 0.000 1.297 191 H CB -0.184 29.410 29.762 -0.279 0.000 1.377 191 H HN 0.096 nan 8.280 nan 0.000 0.492 192 L N 0.087 121.289 121.223 -0.035 0.000 2.151 192 L HA -0.231 4.110 4.340 0.000 0.000 0.215 192 L C 1.356 178.203 176.870 -0.038 0.000 1.084 192 L CA 1.901 56.682 54.840 -0.098 0.000 0.764 192 L CB -0.252 41.560 42.059 -0.411 0.000 0.891 192 L HN 0.540 nan 8.230 nan 0.000 0.435 193 E N -1.464 118.720 120.200 -0.027 0.000 2.603 193 E HA 0.181 4.531 4.350 0.000 0.000 0.211 193 E C 1.095 177.675 176.600 -0.033 0.000 0.995 193 E CA 0.417 56.820 56.400 0.004 0.000 0.990 193 E CB 0.905 30.641 29.700 0.060 0.000 1.036 193 E HN 0.385 nan 8.360 nan 0.000 0.475 194 G N 2.035 110.785 108.800 -0.083 0.000 2.179 194 G HA2 -0.321 3.639 3.960 0.000 0.000 0.257 194 G HA3 -0.321 3.639 3.960 0.000 0.000 0.257 194 G C 0.332 175.186 174.900 -0.077 0.000 1.010 194 G CA 0.071 45.114 45.100 -0.096 0.000 0.736 194 G HN 0.300 nan 8.290 nan 0.000 0.513 195 I N 1.814 122.346 120.570 -0.063 0.000 2.845 195 I HA 0.131 4.301 4.170 0.000 0.000 0.296 195 I C 1.557 177.607 176.117 -0.111 0.000 1.216 195 I CA 0.766 62.028 61.300 -0.064 0.000 1.438 195 I CB 0.538 38.514 38.000 -0.040 0.000 1.342 195 I HN 0.453 nan 8.210 nan 0.000 0.577 196 S N 3.537 119.164 115.700 -0.122 0.000 2.603 196 S HA 0.118 4.588 4.470 0.000 0.000 0.268 196 S C 0.619 175.041 174.600 -0.297 0.000 1.317 196 S CA -0.810 57.285 58.200 -0.174 0.000 1.012 196 S CB 1.306 64.430 63.200 -0.128 0.000 0.926 196 S HN 0.572 nan 8.310 nan 0.000 0.539 197 D N 1.802 121.930 120.400 -0.453 0.000 2.149 197 D HA -0.059 4.581 4.640 0.000 0.000 0.198 197 D C 2.172 178.195 176.300 -0.463 0.000 0.990 197 D CA 1.807 55.292 54.000 -0.859 0.000 0.839 197 D CB -0.892 39.428 40.800 -0.801 0.000 0.948 197 D HN 0.701 nan 8.370 nan 0.000 0.460 198 A N 1.069 123.740 122.820 -0.249 0.000 1.883 198 A HA -0.188 4.133 4.320 0.000 0.000 0.217 198 A C 1.686 179.214 177.584 -0.094 0.000 1.186 198 A CA 1.811 53.772 52.037 -0.127 0.000 0.624 198 A CB -0.346 18.602 19.000 -0.087 0.000 0.822 198 A HN 0.051 nan 8.150 nan 0.000 0.444 199 D N -0.953 119.387 120.400 -0.101 0.000 2.333 199 D HA 0.013 4.653 4.640 0.000 0.000 0.208 199 D C 1.561 177.835 176.300 -0.043 0.000 0.984 199 D CA 0.192 54.157 54.000 -0.057 0.000 0.873 199 D CB -0.186 40.585 40.800 -0.049 0.000 0.935 199 D HN 0.329 nan 8.370 nan 0.000 0.521 200 I N 1.948 122.470 120.570 -0.081 0.000 2.248 200 I HA -0.272 3.899 4.170 0.000 0.000 0.248 200 I C 2.098 178.240 176.117 0.042 0.000 1.107 200 I CA 0.821 62.107 61.300 -0.022 0.000 1.373 200 I CB -0.415 37.565 38.000 -0.032 0.000 1.055 200 I HN -0.068 nan 8.210 nan 0.000 0.418 201 A N -0.077 122.771 122.820 0.048 0.000 2.024 201 A HA -0.295 4.025 4.320 0.000 0.000 0.220 201 A C 2.445 180.066 177.584 0.062 0.000 1.164 201 A CA 1.999 54.079 52.037 0.073 0.000 0.643 201 A CB -0.766 18.276 19.000 0.070 0.000 0.806 201 A HN 0.557 nan 8.150 nan 0.000 0.451 202 K N -0.627 119.799 120.400 0.042 0.000 2.148 202 K HA -0.058 4.262 4.320 0.000 0.000 0.204 202 K C 0.561 177.189 176.600 0.047 0.000 1.050 202 K CA 0.322 56.633 56.287 0.039 0.000 0.942 202 K CB -0.351 32.164 32.500 0.025 0.000 0.724 202 K HN 0.382 nan 8.250 nan 0.000 0.446 203 L N 2.942 124.197 121.223 0.053 0.000 2.500 203 L HA 0.063 4.403 4.340 0.000 0.000 0.272 203 L C -0.532 176.385 176.870 0.078 0.000 1.149 203 L CA 0.241 55.121 54.840 0.067 0.000 0.897 203 L CB 0.156 42.260 42.059 0.074 0.000 1.178 203 L HN 0.171 nan 8.230 nan 0.000 0.473 204 N N 5.017 123.760 118.700 0.072 0.000 2.472 204 N HA 0.599 5.340 4.740 0.000 0.000 0.289 204 N C -1.265 174.306 175.510 0.102 0.000 1.156 204 N CA -0.466 52.626 53.050 0.070 0.000 0.940 204 N CB 1.127 39.635 38.487 0.035 0.000 1.200 204 N HN 0.605 nan 8.380 nan 0.000 0.511 205 I N 2.606 123.241 120.570 0.108 0.000 2.540 205 I HA 0.289 4.459 4.170 0.000 0.000 0.280 205 I C -2.242 173.940 176.117 0.110 0.000 1.083 205 I CA -1.795 59.609 61.300 0.175 0.000 1.080 205 I CB 2.154 40.266 38.000 0.187 0.000 1.205 205 I HN 0.481 nan 8.210 nan 0.000 0.459 206 P HA 0.063 nan 4.420 nan 0.000 0.271 206 P C -0.258 177.075 177.300 0.055 0.000 1.233 206 P CA 0.001 63.107 63.100 0.011 0.000 0.789 206 P CB 0.471 32.123 31.700 -0.080 0.000 0.951 207 T N -3.727 110.839 114.554 0.020 0.000 2.845 207 T HA 0.510 4.860 4.350 0.000 0.000 0.288 207 T C 1.060 175.782 174.700 0.038 0.000 0.980 207 T CA 0.121 62.231 62.100 0.017 0.000 1.071 207 T CB 0.511 69.359 68.868 -0.032 0.000 0.941 207 T HN 0.823 nan 8.240 nan 0.000 0.487 208 G N 2.290 111.126 108.800 0.060 0.000 2.148 208 G HA2 -0.186 3.774 3.960 0.000 0.000 0.254 208 G HA3 -0.186 3.774 3.960 0.000 0.000 0.254 208 G C 0.003 174.950 174.900 0.078 0.000 0.981 208 G CA 0.137 45.275 45.100 0.063 0.000 0.670 208 G HN 0.927 nan 8.290 nan 0.000 0.528 209 I N 0.769 121.408 120.570 0.116 0.000 2.439 209 I HA 0.280 4.451 4.170 0.000 0.000 0.283 209 I C -2.570 173.682 176.117 0.225 0.000 1.023 209 I CA -2.337 59.070 61.300 0.178 0.000 1.100 209 I CB 2.466 40.592 38.000 0.209 0.000 1.238 209 I HN -0.196 nan 8.210 nan 0.000 0.445 210 P HA 0.157 nan 4.420 nan 0.000 0.270 210 P C -0.603 176.635 177.300 -0.103 0.000 1.242 210 P CA -0.031 63.090 63.100 0.035 0.000 0.768 210 P CB 0.559 32.277 31.700 0.030 0.000 0.820 211 L N 5.117 126.192 121.223 -0.247 0.000 2.260 211 L HA 0.316 4.656 4.340 0.000 0.000 0.289 211 L C -0.405 176.241 176.870 -0.375 0.000 1.057 211 L CA -0.640 53.839 54.840 -0.603 0.000 0.811 211 L CB 0.835 42.564 42.059 -0.549 0.000 1.184 211 L HN 0.077 nan 8.230 nan 0.000 0.429 212 V N 5.247 124.844 119.914 -0.529 0.000 2.612 212 V HA 0.426 4.546 4.120 0.000 0.000 0.301 212 V C -0.616 175.080 176.094 -0.663 0.000 1.046 212 V CA -0.339 61.702 62.300 -0.432 0.000 0.946 212 V CB 1.882 33.457 31.823 -0.413 0.000 1.003 212 V HN 0.447 nan 8.190 nan 0.000 0.459 213 F N 1.753 121.495 119.950 -0.347 0.000 2.539 213 F HA 0.423 4.951 4.527 0.000 0.000 0.328 213 F C 0.366 176.067 175.800 -0.165 0.000 1.148 213 F CA -0.528 57.313 58.000 -0.265 0.000 0.940 213 F CB 1.708 40.615 39.000 -0.154 0.000 1.194 213 F HN 0.436 nan 8.300 nan 0.000 0.438 214 E N 5.166 125.379 120.200 0.022 0.000 2.130 214 E HA 0.433 4.783 4.350 0.000 0.000 0.284 214 E C -0.663 175.999 176.600 0.104 0.000 1.018 214 E CA -0.296 56.142 56.400 0.062 0.000 0.817 214 E CB 1.337 31.077 29.700 0.068 0.000 1.078 214 E HN 0.505 nan 8.360 nan 0.000 0.396 215 L N 2.370 123.653 121.223 0.099 0.000 2.335 215 L HA 0.452 4.792 4.340 0.000 0.000 0.268 215 L C 0.175 177.088 176.870 0.070 0.000 1.016 215 L CA -0.914 53.983 54.840 0.095 0.000 0.805 215 L CB 0.920 43.039 42.059 0.100 0.000 1.311 215 L HN 0.556 nan 8.230 nan 0.000 0.456 216 D N -1.663 118.775 120.400 0.064 0.000 2.533 216 D HA 0.085 4.725 4.640 0.000 0.000 0.247 216 D C 0.526 176.849 176.300 0.038 0.000 1.056 216 D CA -0.628 53.400 54.000 0.047 0.000 1.054 216 D CB 0.718 41.546 40.800 0.046 0.000 1.400 216 D HN 0.681 nan 8.370 nan 0.000 0.533 217 E N 0.370 120.586 120.200 0.026 0.000 2.236 217 E HA -0.334 4.016 4.350 0.000 0.000 0.205 217 E C 0.273 176.882 176.600 0.016 0.000 1.028 217 E CA 1.348 57.757 56.400 0.015 0.000 0.827 217 E CB -0.454 29.254 29.700 0.013 0.000 0.735 217 E HN 0.392 nan 8.360 nan 0.000 0.470 218 N N 0.415 119.134 118.700 0.032 0.000 2.314 218 N HA 0.034 4.774 4.740 0.000 0.000 0.200 218 N C 0.067 175.622 175.510 0.074 0.000 1.135 218 N CA 0.204 53.280 53.050 0.043 0.000 0.835 218 N CB 0.388 38.901 38.487 0.043 0.000 0.989 218 N HN 0.088 nan 8.380 nan 0.000 0.478 219 L N -0.448 120.820 121.223 0.075 0.000 4.312 219 L HA -0.260 4.080 4.340 0.000 0.000 0.427 219 L C 0.071 177.034 176.870 0.154 0.000 1.149 219 L CA 1.364 56.282 54.840 0.130 0.000 0.978 219 L CB -1.689 40.472 42.059 0.170 0.000 1.963 219 L HN 0.100 nan 8.230 nan 0.000 0.970 220 K N 0.170 120.634 120.400 0.107 0.000 2.143 220 K HA 0.517 4.837 4.320 0.000 0.000 0.272 220 K C -2.039 174.613 176.600 0.087 0.000 1.001 220 K CA -2.070 54.270 56.287 0.088 0.000 0.915 220 K CB 0.705 33.243 32.500 0.063 0.000 1.047 220 K HN -0.139 nan 8.250 nan 0.000 0.458 221 P HA 0.115 nan 4.420 nan 0.000 0.267 221 P C 0.186 177.544 177.300 0.097 0.000 1.205 221 P CA 0.228 63.406 63.100 0.131 0.000 0.765 221 P CB 0.722 32.544 31.700 0.203 0.000 0.828 222 S N 2.084 117.838 115.700 0.091 0.000 2.395 222 S HA -0.067 4.403 4.470 0.000 0.000 0.225 222 S C 0.733 175.374 174.600 0.068 0.000 1.027 222 S CA 1.089 59.331 58.200 0.071 0.000 0.965 222 S CB -0.291 62.950 63.200 0.068 0.000 0.812 222 S HN 0.570 nan 8.310 nan 0.000 0.482 223 K N 0.789 121.234 120.400 0.075 0.000 2.536 223 K HA 0.451 4.771 4.320 0.000 0.000 0.269 223 K C -3.370 173.265 176.600 0.058 0.000 0.965 223 K CA -2.102 54.228 56.287 0.072 0.000 0.860 223 K CB 0.862 33.417 32.500 0.092 0.000 1.423 223 K HN -0.240 nan 8.250 nan 0.000 0.438 224 P HA -0.106 nan 4.420 nan 0.000 0.261 224 P C -0.251 177.011 177.300 -0.064 0.000 1.165 224 P CA 0.231 63.341 63.100 0.016 0.000 0.759 224 P CB 0.394 32.117 31.700 0.040 0.000 0.772 225 S N 3.258 118.795 115.700 -0.272 0.000 2.566 225 S HA 0.229 4.699 4.470 0.000 0.000 0.280 225 S C -0.135 174.228 174.600 -0.394 0.000 1.343 225 S CA -0.103 57.668 58.200 -0.715 0.000 1.036 225 S CB -0.355 62.106 63.200 -1.233 0.000 0.866 225 S HN 0.562 nan 8.310 nan 0.000 0.526 226 Y N -1.755 118.301 120.300 -0.407 0.000 2.504 226 Y HA 0.668 5.218 4.550 0.000 0.000 0.344 226 Y C -1.373 174.372 175.900 -0.258 0.000 1.023 226 Y CA -1.809 56.162 58.100 -0.215 0.000 1.020 226 Y CB 0.583 38.978 38.460 -0.109 0.000 1.282 226 Y HN 0.576 nan 8.280 nan 0.000 0.454 227 Y N 2.711 123.073 120.300 0.103 0.000 2.299 227 Y HA 0.308 4.858 4.550 0.000 0.000 0.326 227 Y C 1.095 177.065 175.900 0.117 0.000 1.164 227 Y CA -0.715 57.422 58.100 0.063 0.000 1.234 227 Y CB 1.382 39.854 38.460 0.019 0.000 1.219 227 Y HN 0.684 nan 8.280 nan 0.000 0.497 228 L N 2.071 123.423 121.223 0.215 0.000 2.675 228 L HA -0.032 4.309 4.340 0.000 0.000 0.238 228 L C 0.066 176.999 176.870 0.105 0.000 1.155 228 L CA 1.011 55.938 54.840 0.144 0.000 0.881 228 L CB -0.159 41.957 42.059 0.096 0.000 1.008 228 L HN 0.646 nan 8.230 nan 0.000 0.443 229 D N -1.276 119.205 120.400 0.136 0.000 2.823 229 D HA 0.170 4.810 4.640 0.000 0.000 0.255 229 D C -1.935 174.410 176.300 0.076 0.000 1.257 229 D CA -1.361 52.686 54.000 0.078 0.000 0.803 229 D CB 0.993 41.830 40.800 0.061 0.000 1.384 229 D HN -0.201 nan 8.370 nan 0.000 0.541 230 P HA -0.157 nan 4.420 nan 0.000 0.218 230 P C 1.335 178.625 177.300 -0.017 0.000 1.146 230 P CA 1.075 64.208 63.100 0.055 0.000 0.813 230 P CB 0.384 32.118 31.700 0.057 0.000 0.778 231 E N 0.304 120.495 120.200 -0.015 0.000 2.001 231 E HA -0.142 4.209 4.350 0.000 0.000 0.193 231 E C 2.031 178.601 176.600 -0.050 0.000 0.994 231 E CA 1.614 57.996 56.400 -0.029 0.000 0.815 231 E CB -1.562 28.128 29.700 -0.017 0.000 0.770 231 E HN 0.126 nan 8.360 nan 0.000 0.453 232 A N 1.369 124.162 122.820 -0.043 0.000 2.186 232 A HA 0.069 4.389 4.320 0.000 0.000 0.219 232 A C 2.255 179.772 177.584 -0.112 0.000 1.159 232 A CA 1.825 53.829 52.037 -0.055 0.000 0.680 232 A CB -0.509 18.473 19.000 -0.030 0.000 0.787 232 A HN 0.411 nan 8.150 nan 0.000 0.467 233 A N -0.536 122.180 122.820 -0.173 0.000 1.881 233 A HA 0.467 4.787 4.320 0.000 0.000 0.210 233 A C 2.319 179.717 177.584 -0.309 0.000 1.239 233 A CA 1.130 52.934 52.037 -0.387 0.000 0.629 233 A CB -0.886 17.734 19.000 -0.634 0.000 0.906 233 A HN 0.977 nan 8.150 nan 0.000 0.460 234 A N -0.350 122.354 122.820 -0.193 0.000 2.167 234 A HA 0.551 4.871 4.320 0.000 0.000 0.214 234 A C 1.423 178.958 177.584 -0.082 0.000 1.151 234 A CA 0.962 52.929 52.037 -0.117 0.000 0.735 234 A CB -0.831 18.132 19.000 -0.062 0.000 0.802 234 A HN 0.872 nan 8.150 nan 0.000 0.467 235 A N 0.000 122.770 122.820 -0.083 0.000 2.254 235 A HA 0.000 4.320 4.320 0.000 0.000 0.244 235 A CA 0.000 52.003 52.037 -0.056 0.000 0.836 235 A CB 0.000 18.972 19.000 -0.046 0.000 0.831 235 A HN 0.000 nan 8.150 nan 0.000 0.486