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 2dke_1_A DATA FIRST_RESID 5 DATA SEQUENCE DLSLTNSSLM PTLNPMIQQL ALAIAASWQS LPLKPYQLPE DLGYVEGRLE DATA SEQUENCE GEKLVIENRC YQTPQFRKMH LELAKVGKGL DILHCVMFPE PLYGLPLFGC DATA SEQUENCE DIVAGPGGVS AAIADLSPTQ SDRQLPAAYQ KSLAELGQPE FEQQRELPPW DATA SEQUENCE GEIFSEYCLF IRPSNVTEEE RFVQRVVDFL QIHCHQSIVA EPLSEAQTLE DATA SEQUENCE HRQGQIHYCQ QQQKNDKTRR VLEKAFGEAW AERYMSQVLF D 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.294 176.300 -0.010 0.000 2.045 5 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 5 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 6 L N 1.720 122.922 121.223 -0.035 0.000 2.563 6 L HA 0.364 4.701 4.340 -0.004 0.000 0.259 6 L C -0.132 176.761 176.870 0.039 0.000 1.034 6 L CA -0.467 54.370 54.840 -0.005 0.000 0.899 6 L CB 0.477 42.399 42.059 -0.228 0.000 1.159 6 L HN 0.530 nan 8.230 nan 0.000 0.456 7 S N 1.309 117.051 115.700 0.070 0.000 2.713 7 S HA 0.710 5.178 4.470 -0.004 0.000 0.283 7 S C 0.557 175.213 174.600 0.093 0.000 1.161 7 S CA -0.676 57.563 58.200 0.065 0.000 0.999 7 S CB 2.116 65.341 63.200 0.042 0.000 1.039 7 S HN 0.298 nan 8.310 nan 0.000 0.548 8 L N 1.263 122.527 121.223 0.069 0.000 2.685 8 L HA 0.221 4.558 4.340 -0.004 0.000 0.233 8 L C 2.108 179.013 176.870 0.058 0.000 1.173 8 L CA 0.298 55.181 54.840 0.073 0.000 0.961 8 L CB -0.831 41.260 42.059 0.053 0.000 1.217 8 L HN 1.004 nan 8.230 nan 0.000 0.478 9 T N -4.602 109.982 114.554 0.050 0.000 2.995 9 T HA -0.049 4.299 4.350 -0.004 0.000 0.269 9 T C 1.281 176.006 174.700 0.042 0.000 1.091 9 T CA 0.782 62.906 62.100 0.040 0.000 1.128 9 T CB -0.215 68.672 68.868 0.032 0.000 0.891 9 T HN 0.271 nan 8.240 nan 0.000 0.492 10 N N 1.868 120.598 118.700 0.051 0.000 2.376 10 N HA 0.181 4.918 4.740 -0.004 0.000 0.249 10 N C -0.397 175.144 175.510 0.052 0.000 1.140 10 N CA -0.007 53.069 53.050 0.044 0.000 0.870 10 N CB 0.733 39.244 38.487 0.040 0.000 1.124 10 N HN 0.317 nan 8.380 nan 0.000 0.505 11 S N 0.391 116.129 115.700 0.063 0.000 2.499 11 S HA 0.165 4.632 4.470 -0.004 0.000 0.279 11 S C 1.331 175.976 174.600 0.074 0.000 1.219 11 S CA -0.599 57.650 58.200 0.082 0.000 1.062 11 S CB 0.919 64.170 63.200 0.086 0.000 0.978 11 S HN 0.343 nan 8.310 nan 0.000 0.489 12 S N 4.943 120.701 115.700 0.097 0.000 2.558 12 S HA 0.161 4.628 4.470 -0.004 0.000 0.217 12 S C 1.265 175.922 174.600 0.096 0.000 0.975 12 S CA -0.051 58.203 58.200 0.091 0.000 0.912 12 S CB -0.345 62.921 63.200 0.109 0.000 0.776 12 S HN 0.735 nan 8.310 nan 0.000 0.526 13 L N -0.225 121.059 121.223 0.102 0.000 2.425 13 L HA 0.251 4.589 4.340 -0.004 0.000 0.215 13 L C 2.550 179.457 176.870 0.060 0.000 1.065 13 L CA 0.121 55.010 54.840 0.082 0.000 0.842 13 L CB -0.459 41.654 42.059 0.090 0.000 1.033 13 L HN 0.230 nan 8.230 nan 0.000 0.474 14 M N 0.549 120.185 119.600 0.059 0.000 2.146 14 M HA -0.176 4.301 4.480 -0.004 0.000 0.256 14 M C -0.255 176.066 176.300 0.035 0.000 1.075 14 M CA 2.273 57.599 55.300 0.044 0.000 1.082 14 M CB -1.965 30.660 32.600 0.041 0.000 1.355 14 M HN 0.068 nan 8.290 nan 0.000 0.402 15 P HA -0.045 nan 4.420 nan 0.000 0.221 15 P C 1.258 178.574 177.300 0.026 0.000 1.150 15 P CA 1.476 64.593 63.100 0.028 0.000 0.800 15 P CB -0.191 31.526 31.700 0.028 0.000 0.787 16 T N -4.850 109.722 114.554 0.030 0.000 3.040 16 T HA 0.206 4.554 4.350 -0.004 0.000 0.250 16 T C 0.666 175.380 174.700 0.025 0.000 1.058 16 T CA -0.120 61.995 62.100 0.026 0.000 0.988 16 T CB -0.590 68.295 68.868 0.028 0.000 0.993 16 T HN -0.091 nan 8.240 nan 0.000 0.519 17 L N 3.039 124.279 121.223 0.028 0.000 2.439 17 L HA 0.240 4.577 4.340 -0.004 0.000 0.269 17 L C 0.972 177.854 176.870 0.020 0.000 1.179 17 L CA -0.656 54.200 54.840 0.026 0.000 0.828 17 L CB 0.333 42.411 42.059 0.032 0.000 1.106 17 L HN 0.346 nan 8.230 nan 0.000 0.467 18 N N 3.889 122.599 118.700 0.016 0.000 2.292 18 N HA -0.064 4.673 4.740 -0.004 0.000 0.258 18 N C -1.902 173.615 175.510 0.012 0.000 1.261 18 N CA -0.824 52.233 53.050 0.011 0.000 0.845 18 N CB 1.286 39.777 38.487 0.007 0.000 1.064 18 N HN 0.309 nan 8.380 nan 0.000 0.471 19 P HA -0.182 nan 4.420 nan 0.000 0.217 19 P C 1.535 178.845 177.300 0.016 0.000 1.148 19 P CA 1.387 64.495 63.100 0.013 0.000 0.834 19 P CB 0.088 31.795 31.700 0.011 0.000 0.783 20 M N -1.564 118.045 119.600 0.014 0.000 2.236 20 M HA -0.074 4.403 4.480 -0.004 0.000 0.266 20 M C 1.806 178.122 176.300 0.027 0.000 1.070 20 M CA 1.678 56.991 55.300 0.022 0.000 1.137 20 M CB -0.335 32.268 32.600 0.004 0.000 1.378 20 M HN -0.169 nan 8.290 nan 0.000 0.426 21 I N 0.094 120.674 120.570 0.018 0.000 2.315 21 I HA -0.301 3.867 4.170 -0.004 0.000 0.248 21 I C 2.316 178.444 176.117 0.018 0.000 1.117 21 I CA 1.250 62.563 61.300 0.022 0.000 1.404 21 I CB -0.519 37.494 38.000 0.022 0.000 1.071 21 I HN 0.447 nan 8.210 nan 0.000 0.419 22 Q N 0.445 120.255 119.800 0.017 0.000 2.050 22 Q HA -0.276 4.062 4.340 -0.004 0.000 0.202 22 Q C 2.273 178.277 176.000 0.006 0.000 0.980 22 Q CA 1.669 57.480 55.803 0.012 0.000 0.840 22 Q CB -0.134 28.612 28.738 0.014 0.000 0.898 22 Q HN 0.562 nan 8.270 nan 0.000 0.424 23 Q N -0.206 119.601 119.800 0.012 0.000 2.124 23 Q HA -0.149 4.188 4.340 -0.004 0.000 0.202 23 Q C 2.052 178.055 176.000 0.005 0.000 0.977 23 Q CA 0.803 56.613 55.803 0.011 0.000 0.850 23 Q CB 0.018 28.772 28.738 0.026 0.000 0.901 23 Q HN 0.248 nan 8.270 nan 0.000 0.429 24 L N 0.342 121.577 121.223 0.021 0.000 1.988 24 L HA -0.138 4.200 4.340 -0.004 0.000 0.207 24 L C 2.349 179.190 176.870 -0.049 0.000 1.071 24 L CA 2.038 56.889 54.840 0.017 0.000 0.744 24 L CB -1.580 40.518 42.059 0.065 0.000 0.893 24 L HN 0.223 nan 8.230 nan 0.000 0.433 25 A N -0.248 122.544 122.820 -0.047 0.000 1.903 25 A HA -0.255 4.063 4.320 -0.004 0.000 0.219 25 A C 2.344 179.864 177.584 -0.107 0.000 1.191 25 A CA 2.064 54.050 52.037 -0.085 0.000 0.638 25 A CB -0.865 18.113 19.000 -0.036 0.000 0.823 25 A HN 0.462 nan 8.150 nan 0.000 0.451 26 L N -1.173 120.011 121.223 -0.065 0.000 2.083 26 L HA -0.187 4.150 4.340 -0.004 0.000 0.209 26 L C 3.093 179.910 176.870 -0.089 0.000 1.083 26 L CA 1.043 55.846 54.840 -0.061 0.000 0.752 26 L CB -0.507 41.532 42.059 -0.032 0.000 0.899 26 L HN 0.469 nan 8.230 nan 0.000 0.433 27 A N 0.047 122.812 122.820 -0.091 0.000 1.930 27 A HA -0.125 4.192 4.320 -0.004 0.000 0.217 27 A C 2.162 179.634 177.584 -0.187 0.000 1.175 27 A CA 1.279 53.252 52.037 -0.106 0.000 0.627 27 A CB -0.550 18.404 19.000 -0.076 0.000 0.815 27 A HN 0.365 nan 8.150 nan 0.000 0.443 28 I N -0.510 119.900 120.570 -0.265 0.000 2.676 28 I HA -0.173 3.994 4.170 -0.004 0.000 0.259 28 I C 2.736 178.481 176.117 -0.619 0.000 1.194 28 I CA 0.757 61.748 61.300 -0.516 0.000 1.473 28 I CB -0.102 37.538 38.000 -0.601 0.000 1.096 28 I HN 0.361 nan 8.210 nan 0.000 0.443 29 A N 0.614 123.227 122.820 -0.346 0.000 1.930 29 A HA 0.042 4.359 4.320 -0.004 0.000 0.215 29 A C 2.542 180.054 177.584 -0.121 0.000 1.176 29 A CA 1.220 53.127 52.037 -0.216 0.000 0.632 29 A CB -0.591 18.343 19.000 -0.111 0.000 0.819 29 A HN 0.354 nan 8.150 nan 0.000 0.445 30 A N -0.425 122.328 122.820 -0.111 0.000 1.940 30 A HA -0.127 4.190 4.320 -0.004 0.000 0.219 30 A C 2.473 180.031 177.584 -0.043 0.000 1.176 30 A CA 2.238 54.237 52.037 -0.063 0.000 0.631 30 A CB -0.879 18.085 19.000 -0.060 0.000 0.814 30 A HN 0.581 nan 8.150 nan 0.000 0.446 31 S N -1.537 114.113 115.700 -0.082 0.000 2.345 31 S HA -0.160 4.307 4.470 -0.004 0.000 0.220 31 S C 1.719 176.404 174.600 0.143 0.000 1.031 31 S CA 1.483 59.672 58.200 -0.019 0.000 0.996 31 S CB -0.476 62.660 63.200 -0.108 0.000 0.882 31 S HN 0.691 nan 8.310 nan 0.000 0.445 32 W N 2.002 123.242 121.300 -0.100 0.000 2.525 32 W HA 0.163 4.820 4.660 -0.005 0.000 0.259 32 W C 2.371 178.826 176.519 -0.107 0.000 1.253 32 W CA 0.037 57.318 57.345 -0.106 0.000 1.262 32 W CB -1.042 28.344 29.460 -0.124 0.000 1.122 32 W HN 0.566 nan 8.180 nan 0.000 0.607 33 Q N -0.263 119.604 119.800 0.111 0.000 2.311 33 Q HA -0.090 4.247 4.340 -0.004 0.000 0.203 33 Q C 2.188 178.206 176.000 0.029 0.000 0.954 33 Q CA 1.570 57.392 55.803 0.032 0.000 0.885 33 Q CB -0.328 28.412 28.738 0.004 0.000 0.963 33 Q HN 0.191 nan 8.270 nan 0.000 0.471 34 S N -0.455 115.272 115.700 0.045 0.000 2.515 34 S HA -0.003 4.464 4.470 -0.004 0.000 0.231 34 S C 0.646 175.270 174.600 0.040 0.000 0.987 34 S CA 0.017 58.237 58.200 0.035 0.000 0.936 34 S CB 0.090 63.312 63.200 0.036 0.000 0.766 34 S HN 0.059 nan 8.310 nan 0.000 0.528 35 L N 2.552 123.807 121.223 0.053 0.000 2.375 35 L HA 0.501 4.839 4.340 -0.004 0.000 0.268 35 L C -2.182 174.701 176.870 0.021 0.000 1.058 35 L CA -2.128 52.740 54.840 0.046 0.000 0.803 35 L CB 0.715 42.810 42.059 0.059 0.000 1.212 35 L HN -0.035 nan 8.230 nan 0.000 0.451 36 P HA 0.143 nan 4.420 nan 0.000 0.214 36 P C -0.598 176.715 177.300 0.022 0.000 1.826 36 P CA -0.218 62.890 63.100 0.014 0.000 0.977 36 P CB -0.247 31.459 31.700 0.009 0.000 1.930 37 L N 1.439 122.663 121.223 0.002 0.000 2.490 37 L HA 0.161 4.499 4.340 -0.004 0.000 0.274 37 L C 1.111 178.029 176.870 0.079 0.000 1.201 37 L CA 0.643 55.489 54.840 0.010 0.000 0.869 37 L CB 0.066 42.045 42.059 -0.133 0.000 1.123 37 L HN 0.137 nan 8.230 nan 0.000 0.484 38 K N 3.284 123.780 120.400 0.160 0.000 2.395 38 K HA 0.519 4.837 4.320 -0.004 0.000 0.247 38 K C -2.577 174.195 176.600 0.288 0.000 0.973 38 K CA -1.937 54.457 56.287 0.178 0.000 0.828 38 K CB 2.173 34.750 32.500 0.128 0.000 1.272 38 K HN 0.200 nan 8.250 nan 0.000 0.439 39 P HA 0.102 nan 4.420 nan 0.000 0.280 39 P C -1.413 175.970 177.300 0.137 0.000 1.244 39 P CA -0.103 63.112 63.100 0.193 0.000 0.784 39 P CB 0.291 32.064 31.700 0.121 0.000 0.913 40 Y N 2.177 122.451 120.300 -0.042 0.000 2.420 40 Y HA 0.445 4.992 4.550 -0.006 0.000 0.334 40 Y C 0.079 175.934 175.900 -0.075 0.000 1.094 40 Y CA -0.675 57.396 58.100 -0.047 0.000 1.126 40 Y CB 1.703 40.130 38.460 -0.055 0.000 1.217 40 Y HN 0.196 nan 8.280 nan 0.000 0.462 41 Q N 4.988 124.476 119.800 -0.520 0.000 2.390 41 Q HA 0.421 4.758 4.340 -0.004 0.000 0.249 41 Q C -1.794 174.088 176.000 -0.198 0.000 0.996 41 Q CA 0.013 55.640 55.803 -0.293 0.000 0.899 41 Q CB 0.344 28.908 28.738 -0.289 0.000 1.216 41 Q HN 0.755 nan 8.270 nan 0.000 0.465 42 L N 5.268 126.465 121.223 -0.045 0.000 2.334 42 L HA 0.581 4.919 4.340 -0.004 0.000 0.275 42 L C -1.912 174.916 176.870 -0.071 0.000 1.036 42 L CA -2.438 52.377 54.840 -0.042 0.000 0.807 42 L CB 1.414 43.444 42.059 -0.048 0.000 1.231 42 L HN 0.524 nan 8.230 nan 0.000 0.438 43 P HA -0.114 nan 4.420 nan 0.000 0.257 43 P C 0.336 177.613 177.300 -0.039 0.000 1.162 43 P CA 0.123 63.175 63.100 -0.080 0.000 0.762 43 P CB 0.296 31.927 31.700 -0.116 0.000 0.753 44 E N 4.544 124.730 120.200 -0.022 0.000 2.136 44 E HA -0.340 4.008 4.350 -0.004 0.000 0.208 44 E C 1.083 177.708 176.600 0.040 0.000 1.035 44 E CA 2.350 58.755 56.400 0.008 0.000 0.838 44 E CB -1.234 28.471 29.700 0.008 0.000 0.748 44 E HN 0.616 nan 8.360 nan 0.000 0.459 45 D N 1.295 121.720 120.400 0.042 0.000 2.219 45 D HA -0.157 4.480 4.640 -0.004 0.000 0.205 45 D C 2.071 178.441 176.300 0.117 0.000 0.970 45 D CA 0.743 54.794 54.000 0.085 0.000 0.851 45 D CB -0.500 40.352 40.800 0.087 0.000 0.943 45 D HN 0.329 nan 8.370 nan 0.000 0.488 46 L N 0.308 121.576 121.223 0.075 0.000 2.612 46 L HA 0.255 4.592 4.340 -0.004 0.000 0.230 46 L C 2.398 179.343 176.870 0.125 0.000 1.140 46 L CA 0.278 55.182 54.840 0.106 0.000 0.896 46 L CB -0.047 42.002 42.059 -0.015 0.000 1.065 46 L HN 0.085 nan 8.230 nan 0.000 0.447 47 G N -0.492 108.383 108.800 0.125 0.000 2.421 47 G HA2 -0.222 3.735 3.960 -0.004 0.000 0.217 47 G HA3 -0.222 3.735 3.960 -0.004 0.000 0.217 47 G C 0.057 175.101 174.900 0.239 0.000 1.143 47 G CA 0.365 45.556 45.100 0.150 0.000 0.784 47 G HN 0.315 nan 8.290 nan 0.000 0.541 48 Y N -0.300 120.069 120.300 0.114 0.000 2.361 48 Y HA 0.518 5.066 4.550 -0.003 0.000 0.328 48 Y C -1.193 174.781 175.900 0.123 0.000 1.044 48 Y CA -1.551 56.619 58.100 0.115 0.000 1.085 48 Y CB 1.978 40.490 38.460 0.087 0.000 1.194 48 Y HN 0.147 nan 8.280 nan 0.000 0.438 49 V N 5.914 125.561 119.914 -0.445 0.000 2.656 49 V HA 0.723 4.841 4.120 -0.004 0.000 0.307 49 V C -1.565 174.282 176.094 -0.412 0.000 1.051 49 V CA -0.272 61.862 62.300 -0.277 0.000 0.893 49 V CB 1.799 33.593 31.823 -0.049 0.000 0.999 49 V HN 0.908 nan 8.190 nan 0.000 0.426 50 E N 3.786 123.871 120.200 -0.191 0.000 2.293 50 E HA 0.825 5.172 4.350 -0.004 0.000 0.270 50 E C -0.432 176.205 176.600 0.061 0.000 0.879 50 E CA -0.113 56.241 56.400 -0.077 0.000 0.756 50 E CB 2.280 31.983 29.700 0.004 0.000 1.208 50 E HN 1.218 nan 8.360 nan 0.000 0.428 51 G N 2.181 110.994 108.800 0.023 0.000 2.554 51 G HA2 0.451 4.408 3.960 -0.004 0.000 0.306 51 G HA3 0.451 4.408 3.960 -0.004 0.000 0.306 51 G C -1.502 173.288 174.900 -0.184 0.000 1.320 51 G CA -0.815 44.247 45.100 -0.063 0.000 0.800 51 G HN 0.340 nan 8.290 nan 0.000 0.481 52 R N -0.667 119.661 120.500 -0.287 0.000 2.803 52 R HA 0.764 5.101 4.340 -0.004 0.000 0.276 52 R C -1.356 174.764 176.300 -0.301 0.000 0.978 52 R CA -0.851 55.112 56.100 -0.228 0.000 0.939 52 R CB 1.892 32.098 30.300 -0.157 0.000 1.179 52 R HN 0.499 nan 8.270 nan 0.000 0.472 53 L N 1.492 122.585 121.223 -0.216 0.000 2.562 53 L HA 0.201 4.538 4.340 -0.004 0.000 0.266 53 L C -0.327 176.464 176.870 -0.131 0.000 0.949 53 L CA -0.153 54.564 54.840 -0.205 0.000 0.879 53 L CB 1.215 43.143 42.059 -0.219 0.000 1.278 53 L HN 0.776 nan 8.230 nan 0.000 0.404 54 E N 3.116 123.248 120.200 -0.113 0.000 2.539 54 E HA -0.291 4.056 4.350 -0.004 0.000 0.253 54 E C 0.975 177.533 176.600 -0.070 0.000 1.145 54 E CA 0.689 57.041 56.400 -0.080 0.000 0.738 54 E CB -1.216 28.444 29.700 -0.067 0.000 1.308 54 E HN 1.192 nan 8.360 nan 0.000 0.409 55 G N -0.302 108.451 108.800 -0.078 0.000 2.253 55 G HA2 -0.355 3.602 3.960 -0.004 0.000 0.251 55 G HA3 -0.355 3.602 3.960 -0.004 0.000 0.251 55 G C 0.104 174.967 174.900 -0.061 0.000 0.998 55 G CA 0.642 45.704 45.100 -0.064 0.000 0.621 55 G HN 0.385 nan 8.290 nan 0.000 0.524 56 E N 0.562 120.721 120.200 -0.068 0.000 2.283 56 E HA 0.481 4.829 4.350 -0.004 0.000 0.271 56 E C 0.241 176.797 176.600 -0.072 0.000 1.031 56 E CA -0.694 55.670 56.400 -0.059 0.000 0.868 56 E CB 1.236 30.905 29.700 -0.051 0.000 1.094 56 E HN 0.265 nan 8.360 nan 0.000 0.401 57 K N 2.059 122.428 120.400 -0.051 0.000 2.295 57 K HA 0.183 4.500 4.320 -0.004 0.000 0.270 57 K C -0.939 175.628 176.600 -0.056 0.000 1.011 57 K CA -0.394 55.864 56.287 -0.048 0.000 0.953 57 K CB 0.347 32.837 32.500 -0.017 0.000 0.956 57 K HN 0.253 nan 8.250 nan 0.000 0.477 58 L N 1.868 123.050 121.223 -0.068 0.000 2.401 58 L HA 0.671 5.009 4.340 -0.004 0.000 0.266 58 L C -1.470 175.370 176.870 -0.050 0.000 0.991 58 L CA -0.769 54.033 54.840 -0.063 0.000 0.818 58 L CB 1.716 43.711 42.059 -0.106 0.000 1.321 58 L HN 0.322 nan 8.230 nan 0.000 0.413 59 V N 3.887 123.773 119.914 -0.046 0.000 2.971 59 V HA 0.673 4.791 4.120 -0.004 0.000 0.309 59 V C -0.410 175.638 176.094 -0.077 0.000 1.130 59 V CA -0.367 61.869 62.300 -0.107 0.000 0.964 59 V CB 2.134 33.923 31.823 -0.058 0.000 1.029 59 V HN 0.821 nan 8.190 nan 0.000 0.427 60 I N 1.995 122.479 120.570 -0.144 0.000 2.722 60 I HA 0.548 4.715 4.170 -0.004 0.000 0.295 60 I C -0.875 175.248 176.117 0.011 0.000 1.161 60 I CA -0.539 60.755 61.300 -0.010 0.000 1.032 60 I CB 2.709 40.749 38.000 0.066 0.000 1.244 60 I HN 0.596 nan 8.210 nan 0.000 0.421 61 E N 4.728 125.006 120.200 0.131 0.000 2.218 61 E HA 0.399 4.747 4.350 -0.004 0.000 0.263 61 E C -1.333 175.403 176.600 0.228 0.000 0.879 61 E CA -0.873 55.649 56.400 0.203 0.000 0.762 61 E CB 1.820 31.651 29.700 0.219 0.000 1.166 61 E HN 0.408 nan 8.360 nan 0.000 0.415 62 N N 2.888 121.741 118.700 0.256 0.000 2.400 62 N HA 0.373 5.111 4.740 -0.004 0.000 0.288 62 N C -0.745 174.911 175.510 0.244 0.000 1.024 62 N CA -0.467 52.780 53.050 0.329 0.000 0.894 62 N CB 1.691 40.357 38.487 0.298 0.000 1.173 62 N HN 0.254 nan 8.380 nan 0.000 0.487 63 R N 0.984 121.653 120.500 0.281 0.000 2.480 63 R HA 0.536 4.873 4.340 -0.004 0.000 0.306 63 R C -1.130 175.230 176.300 0.100 0.000 0.958 63 R CA -0.498 55.694 56.100 0.154 0.000 0.861 63 R CB 1.600 32.059 30.300 0.264 0.000 1.171 63 R HN 0.445 nan 8.270 nan 0.000 0.445 64 C N 3.495 122.635 119.300 -0.266 0.000 2.498 64 C HA 0.677 5.135 4.460 -0.004 0.000 0.316 64 C C -1.241 173.375 174.990 -0.623 0.000 1.209 64 C CA -0.549 58.316 59.018 -0.254 0.000 1.518 64 C CB 0.534 28.262 27.740 -0.021 0.000 2.147 64 C HN 0.775 nan 8.230 nan 0.000 0.483 65 Y N 1.601 121.950 120.300 0.083 0.000 2.677 65 Y HA 0.703 5.251 4.550 -0.004 0.000 0.334 65 Y C -0.203 175.701 175.900 0.006 0.000 1.154 65 Y CA -0.807 57.326 58.100 0.055 0.000 1.070 65 Y CB 1.360 39.812 38.460 -0.015 0.000 1.294 65 Y HN 0.699 nan 8.280 nan 0.000 0.475 66 Q N -0.614 119.332 119.800 0.243 0.000 2.522 66 Q HA 0.815 5.153 4.340 -0.004 0.000 0.285 66 Q C -1.594 174.500 176.000 0.157 0.000 0.982 66 Q CA -1.156 54.761 55.803 0.190 0.000 0.805 66 Q CB 2.851 31.763 28.738 0.289 0.000 1.457 66 Q HN 0.681 nan 8.270 nan 0.000 0.394 67 T N -3.608 111.040 114.554 0.156 0.000 2.868 67 T HA 0.479 4.827 4.350 -0.004 0.000 0.306 67 T C -2.474 172.265 174.700 0.065 0.000 1.224 67 T CA -1.797 60.364 62.100 0.101 0.000 1.012 67 T CB 1.450 70.377 68.868 0.098 0.000 1.221 67 T HN 0.354 nan 8.240 nan 0.000 0.499 68 P HA -0.089 nan 4.420 nan 0.000 0.220 68 P C 1.095 178.396 177.300 0.002 0.000 1.144 68 P CA 1.111 64.235 63.100 0.039 0.000 0.800 68 P CB 0.087 31.799 31.700 0.020 0.000 0.772 69 Q N -2.227 117.435 119.800 -0.229 0.000 2.376 69 Q HA 0.171 4.508 4.340 -0.004 0.000 0.206 69 Q C 0.110 175.729 176.000 -0.635 0.000 0.921 69 Q CA 0.654 56.129 55.803 -0.546 0.000 0.911 69 Q CB -0.025 28.178 28.738 -0.892 0.000 1.032 69 Q HN 0.277 nan 8.270 nan 0.000 0.510 70 F N -0.491 119.472 119.950 0.021 0.000 2.477 70 F HA 0.397 4.920 4.527 -0.005 0.000 0.335 70 F C 1.135 176.974 175.800 0.064 0.000 1.130 70 F CA -1.041 56.980 58.000 0.033 0.000 0.948 70 F CB 1.428 40.401 39.000 -0.044 0.000 1.154 70 F HN -0.194 nan 8.300 nan 0.000 0.439 71 R N 2.387 123.052 120.500 0.275 0.000 2.080 71 R HA -0.055 4.283 4.340 -0.004 0.000 0.236 71 R C 0.056 176.453 176.300 0.162 0.000 1.137 71 R CA 1.602 57.834 56.100 0.220 0.000 0.943 71 R CB 0.181 30.596 30.300 0.192 0.000 0.846 71 R HN 0.605 nan 8.270 nan 0.000 0.431 72 K N 0.111 120.560 120.400 0.081 0.000 2.565 72 K HA 0.213 4.530 4.320 -0.004 0.000 0.251 72 K C -1.696 174.889 176.600 -0.025 0.000 0.956 72 K CA -0.429 55.692 56.287 -0.277 0.000 0.809 72 K CB 1.553 33.632 32.500 -0.701 0.000 1.267 72 K HN 0.029 nan 8.250 nan 0.000 0.438 73 M N 4.578 124.063 119.600 -0.192 0.000 2.044 73 M HA 0.231 4.708 4.480 -0.004 0.000 0.333 73 M C -0.730 175.561 176.300 -0.015 0.000 1.004 73 M CA -0.622 54.481 55.300 -0.327 0.000 0.954 73 M CB 1.331 33.353 32.600 -0.963 0.000 1.468 73 M HN 0.485 nan 8.290 nan 0.000 0.414 74 H N 3.723 122.862 119.070 0.115 0.000 2.476 74 H HA 0.543 5.097 4.556 -0.005 0.000 0.328 74 H C -1.806 173.767 175.328 0.408 0.000 1.073 74 H CA -0.979 55.213 56.048 0.241 0.000 1.229 74 H CB 1.517 31.402 29.762 0.205 0.000 1.432 74 H HN 0.544 nan 8.280 nan 0.000 0.477 75 L N 5.545 126.932 121.223 0.274 0.000 2.319 75 L HA 0.316 4.654 4.340 -0.004 0.000 0.281 75 L C -0.828 175.980 176.870 -0.103 0.000 1.005 75 L CA -0.323 54.543 54.840 0.043 0.000 0.828 75 L CB 1.484 43.631 42.059 0.146 0.000 1.227 75 L HN 0.742 nan 8.230 nan 0.000 0.415 76 E N 5.457 125.533 120.200 -0.207 0.000 2.187 76 E HA 0.585 4.933 4.350 -0.004 0.000 0.268 76 E C -1.791 174.857 176.600 0.080 0.000 0.896 76 E CA -0.626 55.767 56.400 -0.010 0.000 0.766 76 E CB 1.301 31.013 29.700 0.020 0.000 1.142 76 E HN 0.721 nan 8.360 nan 0.000 0.408 77 L N 2.861 124.152 121.223 0.113 0.000 2.386 77 L HA 0.856 5.194 4.340 -0.004 0.000 0.271 77 L C -0.796 176.132 176.870 0.097 0.000 0.993 77 L CA -0.768 54.129 54.840 0.095 0.000 0.819 77 L CB 2.034 44.146 42.059 0.088 0.000 1.294 77 L HN 0.660 nan 8.230 nan 0.000 0.414 78 A N 2.800 125.665 122.820 0.075 0.000 2.589 78 A HA 0.724 5.042 4.320 -0.004 0.000 0.296 78 A C -1.528 176.079 177.584 0.039 0.000 1.062 78 A CA -0.725 51.345 52.037 0.055 0.000 0.686 78 A CB 2.053 21.086 19.000 0.054 0.000 1.282 78 A HN 0.614 nan 8.150 nan 0.000 0.404 79 K N 1.101 121.516 120.400 0.025 0.000 2.463 79 K HA 0.609 4.927 4.320 -0.004 0.000 0.255 79 K C -1.561 175.038 176.600 -0.003 0.000 0.942 79 K CA -0.559 55.737 56.287 0.016 0.000 0.814 79 K CB 2.266 34.779 32.500 0.022 0.000 1.122 79 K HN 0.429 nan 8.250 nan 0.000 0.425 80 V N 2.620 122.528 119.914 -0.010 0.000 2.380 80 V HA 0.524 4.641 4.120 -0.004 0.000 0.286 80 V C 0.444 176.520 176.094 -0.030 0.000 1.015 80 V CA -0.417 61.865 62.300 -0.031 0.000 0.834 80 V CB 0.668 32.468 31.823 -0.038 0.000 1.009 80 V HN 1.092 nan 8.190 nan 0.000 0.428 81 G N 3.970 112.749 108.800 -0.035 0.000 2.698 81 G HA2 0.028 3.985 3.960 -0.004 0.000 0.233 81 G HA3 0.028 3.985 3.960 -0.004 0.000 0.233 81 G C 0.563 175.453 174.900 -0.016 0.000 1.352 81 G CA 0.399 45.481 45.100 -0.030 0.000 0.879 81 G HN 1.230 nan 8.290 nan 0.000 0.567 82 K N -0.191 120.200 120.400 -0.014 0.000 2.487 82 K HA 0.571 4.888 4.320 -0.004 0.000 0.192 82 K C 2.134 178.731 176.600 -0.005 0.000 1.027 82 K CA 1.869 58.151 56.287 -0.007 0.000 1.054 82 K CB 0.141 32.636 32.500 -0.008 0.000 0.824 82 K HN 1.905 nan 8.250 nan 0.000 0.510 83 G N -0.105 108.690 108.800 -0.007 0.000 2.508 83 G HA2 0.346 4.303 3.960 -0.004 0.000 0.217 83 G HA3 0.346 4.303 3.960 -0.004 0.000 0.217 83 G C 0.263 175.163 174.900 -0.001 0.000 2.004 83 G CA 0.022 45.119 45.100 -0.004 0.000 0.750 83 G HN 0.424 nan 8.290 nan 0.000 0.730 84 L N 2.369 123.591 121.223 -0.002 0.000 2.877 84 L HA 0.055 4.393 4.340 -0.004 0.000 0.287 84 L C -1.239 175.636 176.870 0.009 0.000 1.112 84 L CA -0.046 54.797 54.840 0.003 0.000 0.986 84 L CB -0.601 41.458 42.059 -0.000 0.000 1.384 84 L HN 0.121 nan 8.230 nan 0.000 0.460 85 D N 5.805 126.213 120.400 0.014 0.000 2.256 85 D HA 0.617 5.255 4.640 -0.004 0.000 0.246 85 D C -0.426 175.891 176.300 0.029 0.000 1.042 85 D CA 0.064 54.076 54.000 0.021 0.000 0.841 85 D CB 1.406 42.216 40.800 0.017 0.000 1.223 85 D HN 0.418 nan 8.370 nan 0.000 0.470 86 I N 2.045 122.639 120.570 0.041 0.000 2.569 86 I HA 0.368 4.536 4.170 -0.004 0.000 0.290 86 I C -1.046 175.114 176.117 0.071 0.000 1.088 86 I CA -0.902 60.433 61.300 0.058 0.000 1.047 86 I CB 2.439 40.479 38.000 0.067 0.000 1.237 86 I HN 0.068 nan 8.210 nan 0.000 0.421 87 L N 6.106 127.376 121.223 0.079 0.000 2.356 87 L HA 0.606 4.943 4.340 -0.004 0.000 0.277 87 L C -1.467 175.476 176.870 0.122 0.000 0.996 87 L CA -0.353 54.533 54.840 0.077 0.000 0.822 87 L CB 1.587 43.675 42.059 0.048 0.000 1.256 87 L HN 0.687 nan 8.230 nan 0.000 0.413 88 H N 4.230 123.299 119.070 -0.002 0.000 2.782 88 H HA 0.569 5.123 4.556 -0.004 0.000 0.347 88 H C -1.733 173.554 175.328 -0.068 0.000 1.038 88 H CA -0.449 55.594 56.048 -0.008 0.000 1.255 88 H CB 1.751 31.518 29.762 0.008 0.000 1.623 88 H HN 0.805 nan 8.280 nan 0.000 0.525 89 C N 5.954 124.911 119.300 -0.571 0.000 2.608 89 C HA 0.793 5.251 4.460 -0.004 0.000 0.325 89 C C -1.642 173.162 174.990 -0.309 0.000 1.147 89 C CA -0.252 58.589 59.018 -0.295 0.000 1.359 89 C CB 0.221 27.938 27.740 -0.039 0.000 1.912 89 C HN 0.698 nan 8.230 nan 0.000 0.466 90 V N 6.703 126.559 119.914 -0.096 0.000 2.851 90 V HA 0.530 4.647 4.120 -0.004 0.000 0.307 90 V C -0.555 175.431 176.094 -0.179 0.000 1.129 90 V CA -0.394 61.795 62.300 -0.185 0.000 0.932 90 V CB 2.012 33.672 31.823 -0.273 0.000 1.024 90 V HN 0.902 nan 8.190 nan 0.000 0.426 91 M N 4.637 124.074 119.600 -0.271 0.000 2.114 91 M HA 0.557 5.034 4.480 -0.004 0.000 0.332 91 M C -1.371 174.706 176.300 -0.372 0.000 1.014 91 M CA -0.073 55.015 55.300 -0.354 0.000 0.956 91 M CB 1.418 33.737 32.600 -0.468 0.000 1.551 91 M HN 0.478 nan 8.290 nan 0.000 0.427 92 F N 5.414 125.385 119.950 0.035 0.000 2.390 92 F HA 0.360 4.884 4.527 -0.004 0.000 0.361 92 F C -1.756 174.213 175.800 0.281 0.000 1.124 92 F CA -1.843 56.226 58.000 0.115 0.000 1.149 92 F CB 0.741 39.773 39.000 0.053 0.000 1.160 92 F HN 0.286 nan 8.300 nan 0.000 0.501 93 P HA 0.002 nan 4.420 nan 0.000 0.276 93 P C -0.647 176.760 177.300 0.178 0.000 1.230 93 P CA -0.287 63.005 63.100 0.320 0.000 0.776 93 P CB 1.195 33.013 31.700 0.197 0.000 0.888 94 E N 5.254 125.512 120.200 0.096 0.000 2.104 94 E HA 0.125 4.472 4.350 -0.004 0.000 0.278 94 E C -1.568 175.061 176.600 0.048 0.000 1.127 94 E CA -2.128 54.330 56.400 0.097 0.000 0.897 94 E CB -0.094 29.682 29.700 0.127 0.000 1.043 94 E HN 0.275 nan 8.360 nan 0.000 0.410 95 P HA -0.287 nan 4.420 nan 0.000 0.226 95 P C 1.043 178.320 177.300 -0.038 0.000 1.154 95 P CA 0.941 64.063 63.100 0.037 0.000 0.901 95 P CB 0.069 31.802 31.700 0.055 0.000 0.788 96 L N -2.761 118.368 121.223 -0.156 0.000 2.261 96 L HA -0.158 4.179 4.340 -0.004 0.000 0.216 96 L C 1.551 178.114 176.870 -0.511 0.000 1.114 96 L CA 1.813 56.442 54.840 -0.352 0.000 0.777 96 L CB -0.962 40.777 42.059 -0.532 0.000 0.910 96 L HN 0.023 nan 8.230 nan 0.000 0.440 97 Y N -0.667 119.568 120.300 -0.109 0.000 2.458 97 Y HA 0.417 4.965 4.550 -0.004 0.000 0.256 97 Y C 1.849 177.616 175.900 -0.222 0.000 1.159 97 Y CA -0.160 57.845 58.100 -0.159 0.000 1.261 97 Y CB -0.275 38.058 38.460 -0.212 0.000 1.119 97 Y HN 0.132 nan 8.280 nan 0.000 0.524 98 G N 1.350 110.009 108.800 -0.234 0.000 2.321 98 G HA2 -0.311 3.647 3.960 -0.004 0.000 0.287 98 G HA3 -0.311 3.647 3.960 -0.004 0.000 0.287 98 G C 0.087 174.685 174.900 -0.502 0.000 1.018 98 G CA 0.311 44.979 45.100 -0.720 0.000 0.855 98 G HN 0.300 nan 8.290 nan 0.000 0.507 99 L N -0.309 120.750 121.223 -0.273 0.000 2.439 99 L HA 0.489 4.826 4.340 -0.004 0.000 0.259 99 L C -1.700 175.070 176.870 -0.167 0.000 1.129 99 L CA -2.302 52.423 54.840 -0.192 0.000 0.803 99 L CB 1.000 42.975 42.059 -0.139 0.000 1.161 99 L HN -0.068 nan 8.230 nan 0.000 0.462 100 P HA 0.242 nan 4.420 nan 0.000 0.279 100 P C -1.429 175.897 177.300 0.044 0.000 1.252 100 P CA -0.561 62.442 63.100 -0.160 0.000 0.811 100 P CB 0.762 32.235 31.700 -0.377 0.000 1.035 101 L N 0.051 121.201 121.223 -0.122 0.000 2.272 101 L HA 0.583 4.920 4.340 -0.004 0.000 0.289 101 L C -0.034 176.680 176.870 -0.259 0.000 1.032 101 L CA -0.563 54.173 54.840 -0.174 0.000 0.810 101 L CB -0.229 41.602 42.059 -0.379 0.000 1.205 101 L HN 0.176 nan 8.230 nan 0.000 0.422 102 F N 2.491 122.195 119.950 -0.410 0.000 2.485 102 F HA 0.689 5.214 4.527 -0.003 0.000 0.327 102 F C 0.812 176.461 175.800 -0.252 0.000 1.203 102 F CA 0.954 58.724 58.000 -0.382 0.000 1.295 102 F CB 0.955 39.676 39.000 -0.465 0.000 1.191 102 F HN 0.840 nan 8.300 nan 0.000 0.588 103 G N 1.484 109.493 108.800 -1.318 0.000 2.476 103 G HA2 0.471 4.428 3.960 -0.004 0.000 0.309 103 G HA3 0.471 4.428 3.960 -0.004 0.000 0.309 103 G C -2.008 172.423 174.900 -0.782 0.000 1.575 103 G CA -0.403 44.229 45.100 -0.781 0.000 0.913 103 G HN 1.271 nan 8.290 nan 0.000 0.623 104 C N 0.316 119.315 119.300 -0.502 0.000 3.239 104 C HA 0.966 5.423 4.460 -0.004 0.000 0.317 104 C C -1.267 173.681 174.990 -0.069 0.000 1.310 104 C CA -1.085 57.810 59.018 -0.206 0.000 1.371 104 C CB 1.977 29.664 27.740 -0.089 0.000 1.714 104 C HN 0.806 nan 8.230 nan 0.000 0.473 105 D N 1.164 121.588 120.400 0.040 0.000 2.661 105 D HA 0.624 5.262 4.640 -0.004 0.000 0.228 105 D C -1.228 175.105 176.300 0.055 0.000 1.183 105 D CA -0.144 53.903 54.000 0.078 0.000 0.844 105 D CB 2.224 43.096 40.800 0.120 0.000 1.555 105 D HN 0.530 nan 8.370 nan 0.000 0.453 106 I N 1.351 121.951 120.570 0.049 0.000 2.533 106 I HA 0.336 4.504 4.170 -0.004 0.000 0.290 106 I C -0.490 175.640 176.117 0.021 0.000 1.056 106 I CA -0.773 60.527 61.300 0.001 0.000 1.057 106 I CB 1.919 39.916 38.000 -0.005 0.000 1.240 106 I HN 0.096 nan 8.210 nan 0.000 0.423 107 V N 4.857 124.774 119.914 0.006 0.000 2.483 107 V HA 0.878 4.996 4.120 -0.004 0.000 0.297 107 V C -0.040 176.057 176.094 0.004 0.000 1.027 107 V CA -0.364 61.948 62.300 0.020 0.000 0.855 107 V CB 1.737 33.581 31.823 0.036 0.000 0.995 107 V HN 0.941 nan 8.190 nan 0.000 0.424 108 A N 3.536 126.360 122.820 0.007 0.000 2.566 108 A HA 1.044 5.361 4.320 -0.004 0.000 0.292 108 A C -0.155 177.431 177.584 0.004 0.000 1.112 108 A CA -0.008 52.028 52.037 -0.000 0.000 0.707 108 A CB 2.167 21.163 19.000 -0.006 0.000 1.302 108 A HN 1.169 nan 8.150 nan 0.000 0.409 109 G N -0.875 107.926 108.800 0.001 0.000 3.021 109 G HA2 0.598 4.555 3.960 -0.004 0.000 0.290 109 G HA3 0.598 4.555 3.960 -0.004 0.000 0.290 109 G C -2.304 172.596 174.900 0.000 0.000 1.291 109 G CA -0.762 44.339 45.100 0.001 0.000 0.834 109 G HN 0.367 nan 8.290 nan 0.000 0.564 110 P HA -0.078 nan 4.420 nan 0.000 0.217 110 P C 1.653 178.952 177.300 -0.001 0.000 1.162 110 P CA 1.996 65.096 63.100 -0.001 0.000 0.901 110 P CB 0.071 31.770 31.700 -0.002 0.000 0.793 111 G N -1.803 106.995 108.800 -0.002 0.000 3.332 111 G HA2 0.423 4.380 3.960 -0.004 0.000 0.242 111 G HA3 0.423 4.380 3.960 -0.004 0.000 0.242 111 G C 0.591 175.488 174.900 -0.005 0.000 1.276 111 G CA 0.288 45.386 45.100 -0.003 0.000 0.988 111 G HN 0.600 nan 8.290 nan 0.000 0.517 112 G N -1.143 107.654 108.800 -0.005 0.000 2.627 112 G HA2 -0.083 3.874 3.960 -0.004 0.000 0.214 112 G HA3 -0.083 3.874 3.960 -0.004 0.000 0.214 112 G C -0.346 174.546 174.900 -0.013 0.000 1.331 112 G CA -0.497 44.599 45.100 -0.008 0.000 0.891 112 G HN 0.767 nan 8.290 nan 0.000 0.539 113 V N 1.561 121.461 119.914 -0.022 0.000 2.470 113 V HA 0.407 4.524 4.120 -0.004 0.000 0.276 113 V C 1.728 177.802 176.094 -0.034 0.000 1.040 113 V CA 0.927 63.206 62.300 -0.037 0.000 1.008 113 V CB 0.830 32.612 31.823 -0.070 0.000 0.990 113 V HN 1.500 nan 8.190 nan 0.000 0.477 114 S N 3.644 119.332 115.700 -0.020 0.000 2.404 114 S HA 0.364 4.832 4.470 -0.004 0.000 0.223 114 S C 0.758 175.359 174.600 0.001 0.000 1.040 114 S CA 0.433 58.629 58.200 -0.007 0.000 0.957 114 S CB 0.234 63.441 63.200 0.011 0.000 0.826 114 S HN 1.161 nan 8.310 nan 0.000 0.491 115 A N 0.298 123.123 122.820 0.010 0.000 2.455 115 A HA 0.846 5.163 4.320 -0.004 0.000 0.300 115 A C -0.947 176.612 177.584 -0.041 0.000 1.040 115 A CA -0.335 51.739 52.037 0.061 0.000 0.697 115 A CB 1.574 20.697 19.000 0.205 0.000 1.265 115 A HN 1.019 nan 8.150 nan 0.000 0.407 116 A N 2.058 124.808 122.820 -0.116 0.000 2.375 116 A HA 0.720 5.037 4.320 -0.004 0.000 0.291 116 A C -1.207 176.312 177.584 -0.108 0.000 1.160 116 A CA -0.221 51.563 52.037 -0.422 0.000 0.747 116 A CB 0.188 18.491 19.000 -1.161 0.000 1.170 116 A HN 0.753 nan 8.150 nan 0.000 0.458 117 I N 1.548 122.182 120.570 0.106 0.000 2.498 117 I HA 0.766 4.933 4.170 -0.004 0.000 0.290 117 I C 0.254 176.523 176.117 0.253 0.000 1.032 117 I CA -0.305 61.098 61.300 0.171 0.000 1.073 117 I CB 2.160 40.049 38.000 -0.185 0.000 1.251 117 I HN 0.764 nan 8.210 nan 0.000 0.426 118 A N 3.784 126.725 122.820 0.202 0.000 2.520 118 A HA 0.875 5.192 4.320 -0.004 0.000 0.298 118 A C -1.579 176.031 177.584 0.044 0.000 1.051 118 A CA -0.382 51.685 52.037 0.050 0.000 0.690 118 A CB 1.775 20.768 19.000 -0.011 0.000 1.281 118 A HN 0.726 nan 8.150 nan 0.000 0.402 119 D N 0.146 120.473 120.400 -0.122 0.000 2.683 119 D HA 0.443 5.080 4.640 -0.004 0.000 0.246 119 D C -1.818 174.346 176.300 -0.226 0.000 1.238 119 D CA -0.406 53.525 54.000 -0.116 0.000 0.759 119 D CB 0.999 41.820 40.800 0.034 0.000 1.349 119 D HN 0.438 nan 8.370 nan 0.000 0.426 120 L N 2.327 123.411 121.223 -0.232 0.000 2.295 120 L HA 0.501 4.838 4.340 -0.004 0.000 0.281 120 L C -0.408 176.375 176.870 -0.145 0.000 1.018 120 L CA -0.526 54.203 54.840 -0.186 0.000 0.841 120 L CB 1.525 43.469 42.059 -0.191 0.000 1.218 120 L HN 0.305 nan 8.230 nan 0.000 0.424 121 S N 4.710 120.305 115.700 -0.174 0.000 2.562 121 S HA 0.336 4.803 4.470 -0.004 0.000 0.275 121 S C -2.289 172.210 174.600 -0.169 0.000 1.281 121 S CA -1.014 57.081 58.200 -0.176 0.000 1.045 121 S CB 1.096 64.106 63.200 -0.317 0.000 0.962 121 S HN 0.383 nan 8.310 nan 0.000 0.503 122 P HA 0.108 nan 4.420 nan 0.000 0.273 122 P C 0.650 177.941 177.300 -0.016 0.000 1.319 122 P CA -0.166 62.901 63.100 -0.055 0.000 0.885 122 P CB 0.098 31.790 31.700 -0.012 0.000 1.015 123 T N -0.376 114.181 114.554 0.006 0.000 3.118 123 T HA -0.039 4.308 4.350 -0.004 0.000 0.260 123 T C 0.830 175.677 174.700 0.245 0.000 1.139 123 T CA 0.318 62.486 62.100 0.113 0.000 1.085 123 T CB -0.267 68.669 68.868 0.112 0.000 0.934 123 T HN 0.322 nan 8.240 nan 0.000 0.518 124 Q N 1.079 120.990 119.800 0.185 0.000 2.492 124 Q HA 0.266 4.603 4.340 -0.004 0.000 0.238 124 Q C 1.019 177.007 176.000 -0.021 0.000 1.045 124 Q CA -0.232 55.618 55.803 0.078 0.000 0.934 124 Q CB 0.717 29.510 28.738 0.090 0.000 1.276 124 Q HN 0.301 nan 8.270 nan 0.000 0.521 125 S N 1.033 116.675 115.700 -0.096 0.000 2.481 125 S HA -0.114 4.353 4.470 -0.004 0.000 0.231 125 S C 0.864 175.429 174.600 -0.057 0.000 0.996 125 S CA 1.190 59.337 58.200 -0.088 0.000 0.942 125 S CB -0.047 63.088 63.200 -0.110 0.000 0.768 125 S HN 0.693 nan 8.310 nan 0.000 0.520 126 D N -0.145 120.233 120.400 -0.035 0.000 2.360 126 D HA 0.118 4.755 4.640 -0.004 0.000 0.210 126 D C 0.613 176.912 176.300 -0.002 0.000 1.047 126 D CA -0.019 53.971 54.000 -0.018 0.000 0.854 126 D CB -0.071 40.724 40.800 -0.009 0.000 0.936 126 D HN -0.020 nan 8.370 nan 0.000 0.514 127 R N -1.112 119.391 120.500 0.005 0.000 3.919 127 R HA -0.119 4.218 4.340 -0.004 0.000 0.412 127 R C -0.485 175.829 176.300 0.022 0.000 1.102 127 R CA 0.659 56.768 56.100 0.016 0.000 1.082 127 R CB -2.104 28.206 30.300 0.016 0.000 1.671 127 R HN 0.265 nan 8.270 nan 0.000 0.540 128 Q N 0.061 119.877 119.800 0.027 0.000 2.193 128 Q HA 0.538 4.876 4.340 -0.004 0.000 0.246 128 Q C 0.265 176.285 176.000 0.032 0.000 0.959 128 Q CA -0.521 55.305 55.803 0.038 0.000 0.904 128 Q CB 1.006 29.770 28.738 0.043 0.000 1.238 128 Q HN 0.257 nan 8.270 nan 0.000 0.469 129 L N 1.922 123.170 121.223 0.042 0.000 2.331 129 L HA 0.445 4.782 4.340 -0.004 0.000 0.275 129 L C -2.071 174.833 176.870 0.056 0.000 1.022 129 L CA -2.058 52.781 54.840 -0.001 0.000 0.812 129 L CB 1.484 43.550 42.059 0.013 0.000 1.257 129 L HN 0.305 nan 8.230 nan 0.000 0.435 130 P HA -0.084 nan 4.420 nan 0.000 0.267 130 P C 0.100 177.498 177.300 0.164 0.000 1.195 130 P CA 0.192 63.374 63.100 0.137 0.000 0.773 130 P CB 0.641 32.481 31.700 0.234 0.000 0.837 131 A N 3.021 125.911 122.820 0.116 0.000 1.892 131 A HA -0.224 4.094 4.320 -0.004 0.000 0.218 131 A C 2.158 179.798 177.584 0.094 0.000 1.188 131 A CA 2.440 54.535 52.037 0.096 0.000 0.631 131 A CB -1.738 17.302 19.000 0.066 0.000 0.822 131 A HN 0.577 nan 8.150 nan 0.000 0.447 132 A N -1.102 121.765 122.820 0.078 0.000 1.869 132 A HA -0.196 4.121 4.320 -0.004 0.000 0.218 132 A C 2.058 179.633 177.584 -0.014 0.000 1.203 132 A CA 1.911 53.953 52.037 0.008 0.000 0.638 132 A CB -1.170 17.795 19.000 -0.059 0.000 0.831 132 A HN 0.608 nan 8.150 nan 0.000 0.450 133 Y N 0.347 120.632 120.300 -0.025 0.000 2.102 133 Y HA -0.326 4.223 4.550 -0.003 0.000 0.280 133 Y C 2.866 178.701 175.900 -0.109 0.000 1.178 133 Y CA 2.254 60.318 58.100 -0.060 0.000 1.146 133 Y CB -0.524 37.903 38.460 -0.055 0.000 0.968 133 Y HN 0.460 nan 8.280 nan 0.000 0.504 134 Q N -0.514 119.356 119.800 0.117 0.000 2.170 134 Q HA -0.190 4.147 4.340 -0.004 0.000 0.203 134 Q C 2.216 178.260 176.000 0.073 0.000 0.976 134 Q CA 1.031 56.896 55.803 0.103 0.000 0.858 134 Q CB -0.167 28.692 28.738 0.201 0.000 0.907 134 Q HN 0.191 nan 8.270 nan 0.000 0.433 135 K N 0.541 120.971 120.400 0.051 0.000 2.148 135 K HA -0.013 4.304 4.320 -0.004 0.000 0.204 135 K C 1.842 178.449 176.600 0.013 0.000 1.050 135 K CA 0.985 57.296 56.287 0.039 0.000 0.942 135 K CB 0.092 32.609 32.500 0.028 0.000 0.724 135 K HN 0.031 nan 8.250 nan 0.000 0.446 136 S N 0.666 116.348 115.700 -0.029 0.000 2.421 136 S HA 0.118 4.585 4.470 -0.004 0.000 0.224 136 S C 1.910 176.484 174.600 -0.043 0.000 1.035 136 S CA 0.205 58.383 58.200 -0.037 0.000 0.953 136 S CB 0.072 63.231 63.200 -0.068 0.000 0.810 136 S HN 0.191 nan 8.310 nan 0.000 0.497 137 L N 1.327 122.456 121.223 -0.157 0.000 2.141 137 L HA -0.062 4.276 4.340 -0.004 0.000 0.209 137 L C 2.675 179.513 176.870 -0.054 0.000 1.094 137 L CA 1.128 55.779 54.840 -0.315 0.000 0.763 137 L CB -0.621 40.703 42.059 -1.225 0.000 0.908 137 L HN 0.310 nan 8.230 nan 0.000 0.437 138 A N 0.024 122.886 122.820 0.070 0.000 1.874 138 A HA -0.145 4.172 4.320 -0.004 0.000 0.214 138 A C 2.087 179.750 177.584 0.132 0.000 1.189 138 A CA 1.016 53.184 52.037 0.218 0.000 0.615 138 A CB -0.341 18.782 19.000 0.204 0.000 0.830 138 A HN 0.396 nan 8.150 nan 0.000 0.443 139 E N -0.060 120.187 120.200 0.078 0.000 2.463 139 E HA -0.065 4.282 4.350 -0.004 0.000 0.201 139 E C 1.517 178.151 176.600 0.056 0.000 1.045 139 E CA 0.311 56.745 56.400 0.057 0.000 0.872 139 E CB -0.233 29.486 29.700 0.033 0.000 0.797 139 E HN 0.608 nan 8.360 nan 0.000 0.538 140 L N -0.296 120.971 121.223 0.075 0.000 2.240 140 L HA 0.052 4.389 4.340 -0.004 0.000 0.211 140 L C 1.192 178.109 176.870 0.078 0.000 1.106 140 L CA 0.558 55.441 54.840 0.072 0.000 0.793 140 L CB -0.235 41.882 42.059 0.097 0.000 0.927 140 L HN 0.201 nan 8.230 nan 0.000 0.446 141 G N 0.127 108.990 108.800 0.106 0.000 2.525 141 G HA2 -0.153 3.804 3.960 -0.004 0.000 0.685 141 G HA3 -0.153 3.804 3.960 -0.004 0.000 0.685 141 G C -0.753 174.226 174.900 0.131 0.000 1.290 141 G CA -0.391 44.768 45.100 0.098 0.000 0.915 141 G HN 0.302 nan 8.290 nan 0.000 0.548 142 Q N -0.255 119.612 119.800 0.111 0.000 2.279 142 Q HA 0.641 4.979 4.340 -0.004 0.000 0.256 142 Q C -2.496 173.587 176.000 0.138 0.000 0.937 142 Q CA -1.529 54.350 55.803 0.127 0.000 0.933 142 Q CB 1.208 30.002 28.738 0.094 0.000 1.189 142 Q HN 0.354 nan 8.270 nan 0.000 0.417 143 P HA 0.051 nan 4.420 nan 0.000 0.281 143 P C -1.371 176.122 177.300 0.322 0.000 1.286 143 P CA -0.265 63.018 63.100 0.305 0.000 0.772 143 P CB 0.505 32.419 31.700 0.356 0.000 0.862 144 E N 3.801 124.088 120.200 0.146 0.000 2.028 144 E HA 0.426 4.774 4.350 -0.004 0.000 0.266 144 E C -1.184 175.311 176.600 -0.176 0.000 0.962 144 E CA -0.576 55.842 56.400 0.030 0.000 0.784 144 E CB 0.174 29.840 29.700 -0.057 0.000 1.114 144 E HN 0.163 nan 8.360 nan 0.000 0.414 145 F N 1.619 121.588 119.950 0.032 0.000 2.577 145 F HA 0.264 4.789 4.527 -0.003 0.000 0.318 145 F C 1.273 177.075 175.800 0.003 0.000 1.065 145 F CA -1.180 56.836 58.000 0.027 0.000 0.929 145 F CB 2.137 41.167 39.000 0.050 0.000 1.237 145 F HN 0.368 nan 8.300 nan 0.000 0.468 146 E N 0.480 120.770 120.200 0.150 0.000 2.016 146 E HA -0.070 4.278 4.350 -0.004 0.000 0.190 146 E C -0.051 176.580 176.600 0.053 0.000 0.985 146 E CA 1.353 57.795 56.400 0.070 0.000 0.802 146 E CB 0.075 29.795 29.700 0.033 0.000 0.762 146 E HN 0.534 nan 8.360 nan 0.000 0.448 147 Q N 0.490 120.316 119.800 0.044 0.000 2.274 147 Q HA 0.423 4.761 4.340 -0.004 0.000 0.256 147 Q C -0.794 175.150 176.000 -0.093 0.000 0.927 147 Q CA 0.052 55.832 55.803 -0.039 0.000 0.939 147 Q CB 1.813 30.510 28.738 -0.069 0.000 1.201 147 Q HN 0.090 nan 8.270 nan 0.000 0.426 148 Q N 1.072 120.779 119.800 -0.155 0.000 2.854 148 Q HA 0.604 4.942 4.340 -0.004 0.000 0.331 148 Q C -1.047 174.771 176.000 -0.303 0.000 0.859 148 Q CA -1.233 54.432 55.803 -0.229 0.000 0.787 148 Q CB 1.579 30.273 28.738 -0.073 0.000 1.410 148 Q HN 0.486 nan 8.270 nan 0.000 0.510 149 R N 1.308 121.665 120.500 -0.239 0.000 3.646 149 R HA -0.326 4.011 4.340 -0.004 0.000 0.562 149 R C -0.951 175.261 176.300 -0.148 0.000 0.241 149 R CA 2.284 58.315 56.100 -0.116 0.000 1.740 149 R CB -0.642 29.627 30.300 -0.052 0.000 0.962 149 R HN 0.995 nan 8.270 nan 0.000 0.584 150 E N -2.426 117.791 120.200 0.028 0.000 3.855 150 E HA -0.190 4.158 4.350 -0.004 0.000 0.341 150 E C -1.117 175.608 176.600 0.208 0.000 0.773 150 E CA 0.782 57.238 56.400 0.094 0.000 1.318 150 E CB -1.817 27.910 29.700 0.045 0.000 1.664 150 E HN 0.412 nan 8.360 nan 0.000 0.388 151 L N 1.905 123.231 121.223 0.171 0.000 2.513 151 L HA 0.354 4.691 4.340 -0.004 0.000 0.272 151 L C -1.791 175.074 176.870 -0.009 0.000 1.187 151 L CA -0.794 54.059 54.840 0.021 0.000 0.895 151 L CB 0.236 42.239 42.059 -0.092 0.000 1.147 151 L HN 0.083 nan 8.230 nan 0.000 0.483 152 P HA 0.134 nan 4.420 nan 0.000 0.270 152 P C -2.122 175.215 177.300 0.062 0.000 1.223 152 P CA -0.885 62.275 63.100 0.101 0.000 0.785 152 P CB 0.038 31.936 31.700 0.330 0.000 0.923 153 P HA -0.130 nan 4.420 nan 0.000 0.224 153 P C 0.494 177.912 177.300 0.195 0.000 1.142 153 P CA 1.071 64.257 63.100 0.144 0.000 0.778 153 P CB -0.267 31.521 31.700 0.146 0.000 0.764 154 W N -2.180 119.150 121.300 0.050 0.000 3.330 154 W HA 0.446 5.109 4.660 0.004 0.000 0.348 154 W C 0.755 177.341 176.519 0.112 0.000 1.205 154 W CA 0.194 57.571 57.345 0.055 0.000 1.841 154 W CB -1.422 28.049 29.460 0.018 0.000 1.084 154 W HN -0.123 nan 8.180 nan 0.000 0.665 155 G N 2.068 110.702 108.800 -0.276 0.000 2.776 155 G HA2 -0.236 3.721 3.960 -0.004 0.000 0.209 155 G HA3 -0.236 3.721 3.960 -0.004 0.000 0.209 155 G C 1.358 176.263 174.900 0.008 0.000 1.145 155 G CA 0.702 45.663 45.100 -0.231 0.000 0.791 155 G HN 0.572 nan 8.290 nan 0.000 0.530 156 E N 0.182 120.399 120.200 0.029 0.000 2.171 156 E HA -0.177 4.170 4.350 -0.004 0.000 0.197 156 E C 2.009 178.643 176.600 0.056 0.000 0.997 156 E CA 0.694 57.134 56.400 0.066 0.000 0.810 156 E CB -0.208 29.558 29.700 0.109 0.000 0.738 156 E HN 0.312 nan 8.360 nan 0.000 0.467 157 I N 0.649 121.221 120.570 0.003 0.000 2.286 157 I HA -0.103 4.064 4.170 -0.004 0.000 0.248 157 I C 0.875 176.833 176.117 -0.265 0.000 1.115 157 I CA 0.905 62.117 61.300 -0.147 0.000 1.392 157 I CB -0.745 37.015 38.000 -0.399 0.000 1.065 157 I HN 0.021 nan 8.210 nan 0.000 0.418 158 F N 0.577 120.478 119.950 -0.082 0.000 2.380 158 F HA 0.246 4.770 4.527 -0.005 0.000 0.321 158 F C 1.443 177.212 175.800 -0.052 0.000 1.103 158 F CA -0.787 57.168 58.000 -0.074 0.000 1.067 158 F CB 0.228 39.146 39.000 -0.137 0.000 1.265 158 F HN -0.133 nan 8.300 nan 0.000 0.517 159 S N 0.152 115.943 115.700 0.151 0.000 2.652 159 S HA 0.145 4.612 4.470 -0.004 0.000 0.267 159 S C 0.801 175.445 174.600 0.074 0.000 1.201 159 S CA -0.282 57.973 58.200 0.093 0.000 0.996 159 S CB 0.602 63.859 63.200 0.095 0.000 1.054 159 S HN 0.719 nan 8.310 nan 0.000 0.561 160 E N -0.352 119.864 120.200 0.028 0.000 2.478 160 E HA -0.049 4.299 4.350 -0.004 0.000 0.194 160 E C 0.391 176.882 176.600 -0.182 0.000 1.045 160 E CA 0.594 56.932 56.400 -0.103 0.000 0.868 160 E CB -0.468 29.106 29.700 -0.210 0.000 0.885 160 E HN 0.812 nan 8.360 nan 0.000 0.505 161 Y N 0.940 121.249 120.300 0.015 0.000 2.468 161 Y HA 0.165 4.712 4.550 -0.005 0.000 0.268 161 Y C 1.092 177.027 175.900 0.059 0.000 1.177 161 Y CA -0.742 57.382 58.100 0.039 0.000 1.265 161 Y CB -0.015 38.439 38.460 -0.011 0.000 1.103 161 Y HN 0.059 nan 8.280 nan 0.000 0.522 162 C N 2.295 121.674 119.300 0.132 0.000 2.523 162 C HA 0.122 4.580 4.460 -0.004 0.000 0.406 162 C C 0.339 175.407 174.990 0.129 0.000 1.449 162 C CA -0.692 58.383 59.018 0.095 0.000 1.588 162 C CB -1.343 26.401 27.740 0.007 0.000 2.514 162 C HN 0.343 nan 8.230 nan 0.000 0.606 163 L N 8.607 129.929 121.223 0.166 0.000 2.283 163 L HA 0.453 4.790 4.340 -0.004 0.000 0.281 163 L C -0.489 176.522 176.870 0.236 0.000 1.033 163 L CA -0.078 54.851 54.840 0.150 0.000 0.848 163 L CB 0.415 42.519 42.059 0.074 0.000 1.226 163 L HN 0.751 nan 8.230 nan 0.000 0.429 164 F N 7.354 127.292 119.950 -0.020 0.000 2.334 164 F HA 0.428 4.953 4.527 -0.003 0.000 0.343 164 F C -0.003 175.754 175.800 -0.073 0.000 1.136 164 F CA -1.092 56.877 58.000 -0.052 0.000 1.237 164 F CB 0.398 39.336 39.000 -0.104 0.000 1.525 164 F HN 0.507 nan 8.300 nan 0.000 0.528 165 I N 1.532 122.119 120.570 0.029 0.000 3.062 165 I HA 0.581 4.748 4.170 -0.004 0.000 0.318 165 I C -0.635 175.373 176.117 -0.181 0.000 1.026 165 I CA -0.893 60.301 61.300 -0.175 0.000 1.096 165 I CB 1.525 39.378 38.000 -0.245 0.000 1.348 165 I HN 0.307 nan 8.210 nan 0.000 0.543 166 R N 3.032 123.439 120.500 -0.155 0.000 2.513 166 R HA 0.484 4.821 4.340 -0.004 0.000 0.283 166 R C -2.833 173.437 176.300 -0.051 0.000 1.535 166 R CA -2.169 53.863 56.100 -0.113 0.000 1.315 166 R CB 0.602 30.827 30.300 -0.126 0.000 1.163 166 R HN 0.462 nan 8.270 nan 0.000 0.573 167 P HA -0.113 nan 4.420 nan 0.000 0.260 167 P C 0.356 177.672 177.300 0.028 0.000 1.147 167 P CA 0.842 63.957 63.100 0.026 0.000 0.758 167 P CB 0.542 32.229 31.700 -0.022 0.000 0.744 168 S N 1.749 117.483 115.700 0.056 0.000 2.556 168 S HA 0.123 4.591 4.470 -0.004 0.000 0.216 168 S C 0.491 175.099 174.600 0.015 0.000 0.970 168 S CA 0.111 58.326 58.200 0.025 0.000 0.912 168 S CB -0.673 62.542 63.200 0.025 0.000 0.790 168 S HN 0.666 nan 8.310 nan 0.000 0.504 169 N N -1.937 116.776 118.700 0.022 0.000 3.717 169 N HA 0.100 4.838 4.740 -0.004 0.000 0.239 169 N C 0.015 175.536 175.510 0.019 0.000 1.388 169 N CA -0.363 52.694 53.050 0.011 0.000 0.828 169 N CB 0.359 38.846 38.487 -0.000 0.000 1.468 169 N HN -0.183 nan 8.380 nan 0.000 0.445 170 V N -0.288 119.633 119.914 0.012 0.000 2.594 170 V HA -0.193 3.924 4.120 -0.004 0.000 0.253 170 V C 2.027 178.134 176.094 0.021 0.000 1.069 170 V CA 2.371 64.681 62.300 0.017 0.000 1.082 170 V CB -1.237 30.592 31.823 0.009 0.000 0.680 170 V HN 0.844 nan 8.190 nan 0.000 0.469 171 T N 0.125 114.682 114.554 0.005 0.000 2.595 171 T HA -0.229 4.118 4.350 -0.004 0.000 0.264 171 T C 1.797 176.498 174.700 0.002 0.000 1.058 171 T CA 1.918 64.012 62.100 -0.011 0.000 1.166 171 T CB -0.292 68.552 68.868 -0.040 0.000 0.863 171 T HN 0.614 nan 8.240 nan 0.000 0.415 172 E N 0.697 120.900 120.200 0.005 0.000 2.265 172 E HA -0.139 4.208 4.350 -0.004 0.000 0.196 172 E C 2.252 179.022 176.600 0.283 0.000 0.996 172 E CA 0.723 57.172 56.400 0.081 0.000 0.832 172 E CB -0.107 29.663 29.700 0.116 0.000 0.756 172 E HN 0.604 nan 8.360 nan 0.000 0.491 173 E N 0.976 121.271 120.200 0.159 0.000 2.051 173 E HA -0.196 4.151 4.350 -0.004 0.000 0.192 173 E C 1.749 178.465 176.600 0.192 0.000 0.991 173 E CA 1.076 57.562 56.400 0.144 0.000 0.799 173 E CB 0.023 29.762 29.700 0.066 0.000 0.748 173 E HN 0.318 nan 8.360 nan 0.000 0.449 174 E N 0.112 120.392 120.200 0.133 0.000 2.358 174 E HA -0.095 4.253 4.350 -0.004 0.000 0.195 174 E C 1.981 178.657 176.600 0.127 0.000 1.010 174 E CA 0.139 56.605 56.400 0.108 0.000 0.856 174 E CB 0.086 29.818 29.700 0.054 0.000 0.795 174 E HN 0.070 nan 8.360 nan 0.000 0.504 175 R N 0.215 120.822 120.500 0.177 0.000 2.075 175 R HA -0.082 4.255 4.340 -0.004 0.000 0.226 175 R C 1.994 178.501 176.300 0.345 0.000 1.114 175 R CA 0.767 56.978 56.100 0.184 0.000 0.972 175 R CB -0.131 30.194 30.300 0.041 0.000 0.869 175 R HN 0.164 nan 8.270 nan 0.000 0.437 176 F N 0.665 120.814 119.950 0.331 0.000 2.186 176 F HA -0.127 4.397 4.527 -0.005 0.000 0.299 176 F C 1.728 177.542 175.800 0.024 0.000 1.090 176 F CA 1.148 59.236 58.000 0.146 0.000 1.307 176 F CB -0.090 38.939 39.000 0.048 0.000 1.019 176 F HN -0.203 nan 8.300 nan 0.000 0.489 177 V N 0.232 120.293 119.914 0.244 0.000 2.358 177 V HA -0.291 3.826 4.120 -0.004 0.000 0.246 177 V C 2.337 178.403 176.094 -0.048 0.000 1.047 177 V CA 2.018 64.377 62.300 0.099 0.000 1.035 177 V CB -0.797 31.094 31.823 0.114 0.000 0.658 177 V HN 0.345 nan 8.190 nan 0.000 0.452 178 Q N 0.719 120.502 119.800 -0.029 0.000 2.084 178 Q HA -0.234 4.103 4.340 -0.004 0.000 0.202 178 Q C 2.248 178.139 176.000 -0.182 0.000 0.978 178 Q CA 2.022 57.780 55.803 -0.075 0.000 0.844 178 Q CB -0.401 28.317 28.738 -0.033 0.000 0.898 178 Q HN 0.477 nan 8.270 nan 0.000 0.426 179 R N -0.617 119.728 120.500 -0.260 0.000 2.096 179 R HA -0.039 4.299 4.340 -0.004 0.000 0.235 179 R C 1.924 177.718 176.300 -0.844 0.000 1.127 179 R CA 1.607 57.387 56.100 -0.533 0.000 0.968 179 R CB -0.828 29.168 30.300 -0.507 0.000 0.861 179 R HN 0.254 nan 8.270 nan 0.000 0.440 180 V N -0.334 119.216 119.914 -0.606 0.000 2.307 180 V HA -0.178 3.939 4.120 -0.004 0.000 0.245 180 V C 2.357 178.330 176.094 -0.203 0.000 1.045 180 V CA 1.633 63.717 62.300 -0.359 0.000 1.024 180 V CB -0.434 31.284 31.823 -0.176 0.000 0.651 180 V HN 0.151 nan 8.190 nan 0.000 0.449 181 V N 0.439 120.241 119.914 -0.187 0.000 2.282 181 V HA -0.313 3.804 4.120 -0.004 0.000 0.249 181 V C 2.348 178.377 176.094 -0.109 0.000 1.057 181 V CA 2.361 64.582 62.300 -0.132 0.000 1.032 181 V CB -0.724 31.038 31.823 -0.101 0.000 0.645 181 V HN 0.595 nan 8.190 nan 0.000 0.447 182 D N -0.177 120.132 120.400 -0.150 0.000 2.103 182 D HA -0.189 4.448 4.640 -0.004 0.000 0.190 182 D C 2.036 178.382 176.300 0.077 0.000 0.997 182 D CA 1.520 55.472 54.000 -0.080 0.000 0.833 182 D CB -0.445 40.267 40.800 -0.147 0.000 0.961 182 D HN 0.390 nan 8.370 nan 0.000 0.447 183 F N 0.948 120.885 119.950 -0.021 0.000 2.091 183 F HA -0.128 4.396 4.527 -0.004 0.000 0.299 183 F C 2.597 178.387 175.800 -0.016 0.000 1.103 183 F CA 0.392 58.407 58.000 0.024 0.000 1.228 183 F CB -1.230 37.837 39.000 0.112 0.000 0.984 183 F HN -0.020 nan 8.300 nan 0.000 0.477 184 L N -0.772 120.481 121.223 0.051 0.000 2.083 184 L HA -0.259 4.078 4.340 -0.004 0.000 0.209 184 L C 2.500 179.395 176.870 0.041 0.000 1.083 184 L CA 1.362 56.137 54.840 -0.108 0.000 0.752 184 L CB -0.694 41.211 42.059 -0.256 0.000 0.899 184 L HN 0.201 nan 8.230 nan 0.000 0.433 185 Q N -0.110 119.713 119.800 0.038 0.000 2.046 185 Q HA -0.177 4.161 4.340 -0.004 0.000 0.200 185 Q C 2.311 178.358 176.000 0.078 0.000 0.975 185 Q CA 1.482 57.311 55.803 0.044 0.000 0.836 185 Q CB -0.054 28.690 28.738 0.010 0.000 0.896 185 Q HN 0.487 nan 8.270 nan 0.000 0.428 186 I N -0.382 120.238 120.570 0.083 0.000 2.163 186 I HA -0.328 3.840 4.170 -0.004 0.000 0.243 186 I C 2.249 178.367 176.117 0.001 0.000 1.085 186 I CA 1.508 62.826 61.300 0.030 0.000 1.347 186 I CB -0.321 37.687 38.000 0.013 0.000 1.044 186 I HN 0.286 nan 8.210 nan 0.000 0.408 187 H N 0.054 119.148 119.070 0.040 0.000 2.353 187 H HA -0.159 4.394 4.556 -0.005 0.000 0.300 187 H C 2.343 177.752 175.328 0.136 0.000 1.090 187 H CA 1.964 58.104 56.048 0.153 0.000 1.327 187 H CB -0.067 29.816 29.762 0.200 0.000 1.383 187 H HN 0.339 nan 8.280 nan 0.000 0.508 188 C N -0.385 119.022 119.300 0.179 0.000 2.435 188 C HA -0.075 4.382 4.460 -0.004 0.000 0.279 188 C C 2.573 177.601 174.990 0.064 0.000 1.321 188 C CA 1.236 60.334 59.018 0.134 0.000 1.752 188 C CB -0.958 26.856 27.740 0.124 0.000 1.959 188 C HN 0.715 nan 8.230 nan 0.000 0.500 189 H N 0.708 119.749 119.070 -0.047 0.000 2.333 189 H HA -0.051 4.503 4.556 -0.004 0.000 0.302 189 H C 2.222 177.471 175.328 -0.132 0.000 1.075 189 H CA 1.609 57.606 56.048 -0.086 0.000 1.348 189 H CB -0.320 29.385 29.762 -0.094 0.000 1.393 189 H HN 0.257 nan 8.280 nan 0.000 0.509 190 Q N 0.085 119.622 119.800 -0.439 0.000 2.291 190 Q HA -0.130 4.208 4.340 -0.004 0.000 0.206 190 Q C 2.457 178.250 176.000 -0.345 0.000 0.976 190 Q CA 1.197 56.708 55.803 -0.486 0.000 0.875 190 Q CB -0.450 27.986 28.738 -0.504 0.000 0.927 190 Q HN 0.479 nan 8.270 nan 0.000 0.450 191 S N 0.465 115.999 115.700 -0.277 0.000 2.348 191 S HA -0.095 4.372 4.470 -0.004 0.000 0.221 191 S C 1.943 176.363 174.600 -0.299 0.000 1.033 191 S CA 0.822 58.854 58.200 -0.280 0.000 1.010 191 S CB -0.090 63.045 63.200 -0.107 0.000 0.891 191 S HN 0.367 nan 8.310 nan 0.000 0.442 192 I N 1.938 122.378 120.570 -0.217 0.000 2.394 192 I HA -0.060 4.107 4.170 -0.004 0.000 0.251 192 I C 1.700 177.698 176.117 -0.198 0.000 1.136 192 I CA 1.025 62.218 61.300 -0.178 0.000 1.425 192 I CB -0.276 37.680 38.000 -0.074 0.000 1.079 192 I HN 0.331 nan 8.210 nan 0.000 0.425 193 V N -1.384 118.377 119.914 -0.255 0.000 3.331 193 V HA 0.522 4.639 4.120 -0.004 0.000 0.332 193 V C 0.747 176.728 176.094 -0.188 0.000 1.341 193 V CA -0.637 61.536 62.300 -0.212 0.000 1.218 193 V CB -1.293 30.374 31.823 -0.260 0.000 1.152 193 V HN 0.164 nan 8.190 nan 0.000 0.445 194 A N 0.535 123.224 122.820 -0.220 0.000 2.302 194 A HA 0.755 5.073 4.320 -0.004 0.000 0.285 194 A C 0.083 177.646 177.584 -0.034 0.000 1.105 194 A CA -0.426 51.519 52.037 -0.153 0.000 0.816 194 A CB 0.613 19.455 19.000 -0.263 0.000 1.067 194 A HN 0.650 nan 8.150 nan 0.000 0.489 195 E N 0.884 121.160 120.200 0.126 0.000 2.343 195 E HA 0.389 4.737 4.350 -0.004 0.000 0.270 195 E C -2.771 173.957 176.600 0.213 0.000 0.895 195 E CA -2.099 54.420 56.400 0.199 0.000 0.767 195 E CB 1.845 31.589 29.700 0.072 0.000 1.248 195 E HN 0.357 nan 8.360 nan 0.000 0.440 196 P HA -0.038 nan 4.420 nan 0.000 0.263 196 P C -0.502 176.741 177.300 -0.095 0.000 1.195 196 P CA 0.186 63.175 63.100 -0.186 0.000 0.762 196 P CB 0.314 31.916 31.700 -0.163 0.000 0.799 197 L N 1.969 123.125 121.223 -0.112 0.000 2.482 197 L HA 0.222 4.559 4.340 -0.004 0.000 0.242 197 L C 1.087 177.932 176.870 -0.042 0.000 1.210 197 L CA 0.110 54.930 54.840 -0.033 0.000 0.819 197 L CB -0.085 41.989 42.059 0.025 0.000 1.203 197 L HN 0.387 nan 8.230 nan 0.000 0.495 198 S N -0.322 115.367 115.700 -0.018 0.000 2.548 198 S HA 0.110 4.577 4.470 -0.004 0.000 0.277 198 S C 0.860 175.443 174.600 -0.028 0.000 1.315 198 S CA -0.636 57.550 58.200 -0.024 0.000 1.050 198 S CB 1.032 64.223 63.200 -0.016 0.000 0.918 198 S HN 0.465 nan 8.310 nan 0.000 0.497 199 E N 2.269 122.448 120.200 -0.035 0.000 2.301 199 E HA -0.244 4.103 4.350 -0.004 0.000 0.202 199 E C 2.015 178.597 176.600 -0.030 0.000 1.017 199 E CA 1.602 57.981 56.400 -0.035 0.000 0.831 199 E CB -0.898 28.783 29.700 -0.032 0.000 0.742 199 E HN 0.854 nan 8.360 nan 0.000 0.491 200 A N 1.054 123.856 122.820 -0.029 0.000 1.872 200 A HA -0.177 4.140 4.320 -0.004 0.000 0.214 200 A C 2.136 179.693 177.584 -0.045 0.000 1.187 200 A CA 1.170 53.187 52.037 -0.034 0.000 0.614 200 A CB -0.288 18.692 19.000 -0.033 0.000 0.826 200 A HN 0.212 nan 8.150 nan 0.000 0.442 201 Q N -0.763 119.013 119.800 -0.040 0.000 2.123 201 Q HA -0.105 4.232 4.340 -0.004 0.000 0.199 201 Q C 1.951 177.950 176.000 -0.003 0.000 0.966 201 Q CA 1.583 57.352 55.803 -0.057 0.000 0.845 201 Q CB -0.705 28.029 28.738 -0.005 0.000 0.907 201 Q HN 0.691 nan 8.270 nan 0.000 0.439 202 T N -0.418 114.149 114.554 0.023 0.000 3.320 202 T HA 0.009 4.357 4.350 -0.004 0.000 0.262 202 T C 1.317 176.029 174.700 0.019 0.000 1.187 202 T CA 0.412 62.530 62.100 0.031 0.000 1.038 202 T CB -0.150 68.693 68.868 -0.042 0.000 0.939 202 T HN 0.168 nan 8.240 nan 0.000 0.550 203 L N -0.573 120.646 121.223 -0.006 0.000 2.730 203 L HA 0.289 4.627 4.340 -0.004 0.000 0.236 203 L C 2.602 179.454 176.870 -0.029 0.000 1.061 203 L CA 0.532 55.366 54.840 -0.011 0.000 0.898 203 L CB 0.061 42.106 42.059 -0.023 0.000 1.270 203 L HN 0.403 nan 8.230 nan 0.000 0.500 204 E N -0.798 119.345 120.200 -0.095 0.000 2.358 204 E HA -0.176 4.171 4.350 -0.004 0.000 0.195 204 E C 1.410 177.906 176.600 -0.174 0.000 1.010 204 E CA 0.863 57.169 56.400 -0.156 0.000 0.856 204 E CB -0.021 29.537 29.700 -0.238 0.000 0.795 204 E HN 0.503 nan 8.360 nan 0.000 0.504 205 H N 0.430 119.498 119.070 -0.003 0.000 2.563 205 H HA 0.183 4.736 4.556 -0.005 0.000 0.264 205 H C 1.438 176.781 175.328 0.025 0.000 0.957 205 H CA 0.526 56.578 56.048 0.006 0.000 1.173 205 H CB 0.361 30.121 29.762 -0.004 0.000 1.420 205 H HN 0.156 nan 8.280 nan 0.000 0.551 206 R N 1.584 122.148 120.500 0.106 0.000 2.334 206 R HA -0.038 4.299 4.340 -0.004 0.000 0.220 206 R C 1.565 177.904 176.300 0.065 0.000 0.917 206 R CA 0.208 56.355 56.100 0.079 0.000 1.073 206 R CB 0.479 30.806 30.300 0.047 0.000 1.056 206 R HN 0.241 nan 8.270 nan 0.000 0.506 207 Q N -1.933 117.901 119.800 0.056 0.000 2.462 207 Q HA 0.197 4.534 4.340 -0.004 0.000 0.224 207 Q C 1.672 177.734 176.000 0.104 0.000 0.911 207 Q CA 1.109 56.942 55.803 0.050 0.000 0.925 207 Q CB -0.470 28.264 28.738 -0.007 0.000 1.063 207 Q HN 0.107 nan 8.270 nan 0.000 0.572 208 G N 0.887 109.750 108.800 0.105 0.000 2.414 208 G HA2 -0.299 3.658 3.960 -0.004 0.000 0.215 208 G HA3 -0.299 3.658 3.960 -0.004 0.000 0.215 208 G C 1.417 176.450 174.900 0.221 0.000 1.188 208 G CA 0.774 45.968 45.100 0.157 0.000 0.783 208 G HN 0.440 nan 8.290 nan 0.000 0.537 209 Q N -0.355 119.559 119.800 0.191 0.000 2.061 209 Q HA -0.111 4.226 4.340 -0.004 0.000 0.204 209 Q C 2.634 178.791 176.000 0.261 0.000 0.984 209 Q CA 1.040 56.986 55.803 0.239 0.000 0.846 209 Q CB -0.171 28.698 28.738 0.217 0.000 0.902 209 Q HN 0.377 nan 8.270 nan 0.000 0.421 210 I N 0.482 121.160 120.570 0.180 0.000 2.091 210 I HA -0.323 3.844 4.170 -0.004 0.000 0.239 210 I C 2.413 178.627 176.117 0.162 0.000 1.061 210 I CA 2.105 63.488 61.300 0.138 0.000 1.317 210 I CB -1.375 36.685 38.000 0.101 0.000 1.031 210 I HN 0.436 nan 8.210 nan 0.000 0.401 211 H N -0.099 119.024 119.070 0.089 0.000 2.421 211 H HA -0.264 4.287 4.556 -0.008 0.000 0.298 211 H C 2.186 177.562 175.328 0.079 0.000 1.087 211 H CA 1.968 58.057 56.048 0.068 0.000 1.330 211 H CB -0.388 29.408 29.762 0.056 0.000 1.388 211 H HN 0.366 nan 8.280 nan 0.000 0.526 212 Y N -0.016 120.264 120.300 -0.034 0.000 2.114 212 Y HA -0.242 4.307 4.550 -0.002 0.000 0.284 212 Y C 2.553 178.375 175.900 -0.130 0.000 1.143 212 Y CA 1.877 59.904 58.100 -0.122 0.000 1.135 212 Y CB -0.921 37.531 38.460 -0.014 0.000 0.980 212 Y HN 0.339 nan 8.280 nan 0.000 0.499 213 C N 0.847 120.200 119.300 0.088 0.000 2.432 213 C HA -0.221 4.236 4.460 -0.004 0.000 0.277 213 C C 2.641 177.576 174.990 -0.092 0.000 1.249 213 C CA 1.530 60.584 59.018 0.059 0.000 1.725 213 C CB -1.206 26.651 27.740 0.194 0.000 2.028 213 C HN 0.645 nan 8.230 nan 0.000 0.477 214 Q N -0.185 119.565 119.800 -0.084 0.000 2.124 214 Q HA -0.218 4.120 4.340 -0.004 0.000 0.202 214 Q C 2.438 178.318 176.000 -0.199 0.000 0.977 214 Q CA 1.255 56.997 55.803 -0.101 0.000 0.850 214 Q CB -0.238 28.465 28.738 -0.059 0.000 0.901 214 Q HN 0.677 nan 8.270 nan 0.000 0.429 215 Q N 0.190 119.800 119.800 -0.317 0.000 2.046 215 Q HA -0.125 4.212 4.340 -0.004 0.000 0.200 215 Q C 2.124 177.919 176.000 -0.341 0.000 0.975 215 Q CA 1.093 56.715 55.803 -0.302 0.000 0.836 215 Q CB -0.078 28.489 28.738 -0.285 0.000 0.896 215 Q HN 0.390 nan 8.270 nan 0.000 0.428 216 Q N 0.529 120.040 119.800 -0.482 0.000 2.124 216 Q HA -0.171 4.166 4.340 -0.004 0.000 0.202 216 Q C 1.918 177.665 176.000 -0.421 0.000 0.977 216 Q CA 1.111 56.502 55.803 -0.686 0.000 0.850 216 Q CB -0.192 27.386 28.738 -1.933 0.000 0.901 216 Q HN 0.492 nan 8.270 nan 0.000 0.429 217 Q N 0.555 120.230 119.800 -0.208 0.000 2.291 217 Q HA -0.137 4.200 4.340 -0.004 0.000 0.206 217 Q C 0.971 176.940 176.000 -0.051 0.000 0.976 217 Q CA 1.132 56.972 55.803 0.062 0.000 0.875 217 Q CB 0.225 28.998 28.738 0.058 0.000 0.927 217 Q HN 0.208 nan 8.270 nan 0.000 0.450 218 K N -1.110 119.174 120.400 -0.193 0.000 2.355 218 K HA 0.118 4.436 4.320 -0.004 0.000 0.198 218 K C 0.361 176.749 176.600 -0.353 0.000 1.039 218 K CA 0.275 56.428 56.287 -0.224 0.000 1.075 218 K CB 0.598 32.969 32.500 -0.215 0.000 0.870 218 K HN 0.132 nan 8.250 nan 0.000 0.540 219 N N 0.086 118.471 118.700 -0.525 0.000 2.211 219 N HA -0.033 4.704 4.740 -0.004 0.000 0.216 219 N C -0.657 174.655 175.510 -0.329 0.000 1.240 219 N CA -0.137 52.491 53.050 -0.704 0.000 0.895 219 N CB 0.567 37.946 38.487 -1.846 0.000 1.102 219 N HN -0.014 nan 8.380 nan 0.000 0.498 220 D N 0.849 121.172 120.400 -0.128 0.000 2.434 220 D HA 0.032 4.670 4.640 -0.004 0.000 0.252 220 D C 0.549 176.899 176.300 0.084 0.000 1.185 220 D CA 0.396 54.469 54.000 0.122 0.000 0.886 220 D CB 0.785 41.806 40.800 0.369 0.000 1.148 220 D HN -0.192 nan 8.370 nan 0.000 0.483 221 K N 1.515 121.966 120.400 0.086 0.000 2.522 221 K HA 0.087 4.404 4.320 -0.004 0.000 0.194 221 K C 1.384 178.024 176.600 0.067 0.000 1.026 221 K CA 0.217 56.539 56.287 0.058 0.000 1.119 221 K CB 0.016 32.546 32.500 0.050 0.000 0.856 221 K HN 0.374 nan 8.250 nan 0.000 0.513 222 T N -0.448 114.161 114.554 0.092 0.000 2.867 222 T HA -0.134 4.214 4.350 -0.004 0.000 0.268 222 T C 1.698 176.443 174.700 0.076 0.000 1.057 222 T CA 0.956 63.103 62.100 0.078 0.000 1.136 222 T CB -0.074 68.847 68.868 0.090 0.000 0.874 222 T HN 0.321 nan 8.240 nan 0.000 0.466 223 R N 1.132 121.687 120.500 0.092 0.000 2.103 223 R HA -0.165 4.172 4.340 -0.004 0.000 0.234 223 R C 2.612 178.957 176.300 0.074 0.000 1.132 223 R CA 1.486 57.643 56.100 0.095 0.000 0.925 223 R CB -0.245 30.102 30.300 0.078 0.000 0.842 223 R HN 0.066 nan 8.270 nan 0.000 0.430 224 R N 0.619 121.146 120.500 0.046 0.000 2.134 224 R HA -0.161 4.176 4.340 -0.004 0.000 0.248 224 R C 2.118 178.429 176.300 0.019 0.000 1.143 224 R CA 2.071 58.188 56.100 0.028 0.000 0.957 224 R CB -0.942 29.366 30.300 0.014 0.000 0.867 224 R HN 0.294 nan 8.270 nan 0.000 0.441 225 V N 1.619 121.542 119.914 0.015 0.000 2.261 225 V HA -0.270 3.848 4.120 -0.004 0.000 0.246 225 V C 2.635 178.720 176.094 -0.015 0.000 1.047 225 V CA 1.945 64.237 62.300 -0.014 0.000 1.015 225 V CB -0.558 31.257 31.823 -0.013 0.000 0.642 225 V HN 0.283 nan 8.190 nan 0.000 0.446 226 L N -0.328 120.933 121.223 0.062 0.000 2.081 226 L HA -0.252 4.086 4.340 -0.004 0.000 0.212 226 L C 2.535 179.527 176.870 0.204 0.000 1.080 226 L CA 1.833 56.791 54.840 0.196 0.000 0.754 226 L CB -0.756 41.472 42.059 0.283 0.000 0.893 226 L HN 0.429 nan 8.230 nan 0.000 0.433 227 E N 0.143 120.418 120.200 0.125 0.000 2.150 227 E HA -0.173 4.174 4.350 -0.004 0.000 0.193 227 E C 2.135 178.742 176.600 0.011 0.000 0.985 227 E CA 0.858 57.316 56.400 0.097 0.000 0.814 227 E CB 0.139 29.882 29.700 0.071 0.000 0.752 227 E HN 0.447 nan 8.360 nan 0.000 0.466 228 K N -0.075 120.296 120.400 -0.048 0.000 2.228 228 K HA 0.038 4.355 4.320 -0.004 0.000 0.202 228 K C 1.934 178.407 176.600 -0.210 0.000 1.051 228 K CA 0.774 57.001 56.287 -0.101 0.000 0.960 228 K CB 0.224 32.669 32.500 -0.091 0.000 0.743 228 K HN 0.009 nan 8.250 nan 0.000 0.458 229 A N 0.416 123.024 122.820 -0.353 0.000 1.887 229 A HA 0.040 4.358 4.320 -0.004 0.000 0.212 229 A C 1.307 178.369 177.584 -0.870 0.000 1.198 229 A CA 0.859 52.438 52.037 -0.763 0.000 0.628 229 A CB -0.099 18.157 19.000 -1.240 0.000 0.847 229 A HN 0.243 nan 8.150 nan 0.000 0.449 230 F N -1.228 118.583 119.950 -0.232 0.000 2.798 230 F HA 0.496 5.020 4.527 -0.006 0.000 0.328 230 F C 1.126 176.894 175.800 -0.053 0.000 1.098 230 F CA 0.017 57.861 58.000 -0.259 0.000 1.172 230 F CB 0.176 38.774 39.000 -0.671 0.000 1.072 230 F HN 0.451 nan 8.300 nan 0.000 0.555 231 G N 1.568 110.456 108.800 0.146 0.000 2.746 231 G HA2 -0.182 3.776 3.960 -0.004 0.000 0.685 231 G HA3 -0.182 3.776 3.960 -0.004 0.000 0.685 231 G C 0.725 175.742 174.900 0.196 0.000 1.350 231 G CA -0.218 44.967 45.100 0.140 0.000 0.837 231 G HN 0.163 nan 8.290 nan 0.000 0.564 232 E N 0.087 120.365 120.200 0.131 0.000 2.048 232 E HA -0.282 4.065 4.350 -0.004 0.000 0.202 232 E C 2.730 179.409 176.600 0.131 0.000 1.021 232 E CA 2.381 58.849 56.400 0.114 0.000 0.825 232 E CB -0.976 28.767 29.700 0.071 0.000 0.756 232 E HN 1.585 nan 8.360 nan 0.000 0.454 233 A N 0.645 123.543 122.820 0.129 0.000 1.972 233 A HA -0.149 4.168 4.320 -0.004 0.000 0.219 233 A C 1.973 179.639 177.584 0.136 0.000 1.169 233 A CA 1.475 53.577 52.037 0.108 0.000 0.635 233 A CB -1.124 17.932 19.000 0.094 0.000 0.810 233 A HN 0.511 nan 8.150 nan 0.000 0.446 234 W N 0.207 121.531 121.300 0.039 0.000 2.409 234 W HA 0.046 4.704 4.660 -0.004 0.000 0.299 234 W C 2.488 179.029 176.519 0.037 0.000 1.203 234 W CA 1.683 59.038 57.345 0.017 0.000 1.298 234 W CB -0.030 29.433 29.460 0.006 0.000 1.127 234 W HN 0.342 nan 8.180 nan 0.000 0.528 235 A N 0.189 123.257 122.820 0.415 0.000 1.908 235 A HA -0.272 4.046 4.320 -0.004 0.000 0.218 235 A C 1.775 179.431 177.584 0.121 0.000 1.181 235 A CA 2.188 54.409 52.037 0.307 0.000 0.627 235 A CB -1.045 18.109 19.000 0.257 0.000 0.818 235 A HN 0.368 nan 8.150 nan 0.000 0.445 236 E N 0.199 120.441 120.200 0.069 0.000 2.051 236 E HA -0.220 4.128 4.350 -0.004 0.000 0.192 236 E C 2.161 178.725 176.600 -0.059 0.000 0.991 236 E CA 1.780 58.188 56.400 0.013 0.000 0.799 236 E CB -0.321 29.386 29.700 0.010 0.000 0.748 236 E HN 0.574 nan 8.360 nan 0.000 0.449 237 R N -1.302 119.117 120.500 -0.136 0.000 2.096 237 R HA -0.186 4.151 4.340 -0.004 0.000 0.235 237 R C 2.298 178.416 176.300 -0.303 0.000 1.127 237 R CA 1.506 57.466 56.100 -0.232 0.000 0.968 237 R CB -0.519 29.591 30.300 -0.315 0.000 0.861 237 R HN 0.363 nan 8.270 nan 0.000 0.440 238 Y N 0.385 120.381 120.300 -0.506 0.000 2.163 238 Y HA -0.188 4.358 4.550 -0.007 0.000 0.288 238 Y C 2.122 177.867 175.900 -0.259 0.000 1.136 238 Y CA 1.612 59.419 58.100 -0.489 0.000 1.147 238 Y CB 0.035 38.138 38.460 -0.595 0.000 0.987 238 Y HN 0.015 nan 8.280 nan 0.000 0.509 239 M N -0.144 119.465 119.600 0.015 0.000 2.080 239 M HA -0.195 4.282 4.480 -0.004 0.000 0.260 239 M C 2.219 178.469 176.300 -0.083 0.000 1.068 239 M CA 2.140 57.443 55.300 0.005 0.000 1.109 239 M CB -1.749 30.902 32.600 0.085 0.000 1.342 239 M HN 0.440 nan 8.290 nan 0.000 0.405 240 S N -1.846 113.800 115.700 -0.090 0.000 2.575 240 S HA 0.083 4.550 4.470 -0.004 0.000 0.215 240 S C 1.601 176.109 174.600 -0.153 0.000 0.966 240 S CA 0.147 58.295 58.200 -0.087 0.000 0.911 240 S CB 0.285 63.450 63.200 -0.057 0.000 0.780 240 S HN 0.384 nan 8.310 nan 0.000 0.514 241 Q N -0.011 119.644 119.800 -0.243 0.000 2.422 241 Q HA 0.401 4.738 4.340 -0.004 0.000 0.255 241 Q C 1.688 177.471 176.000 -0.362 0.000 0.864 241 Q CA 0.448 56.091 55.803 -0.266 0.000 0.968 241 Q CB 0.555 29.128 28.738 -0.275 0.000 1.130 241 Q HN 0.394 nan 8.270 nan 0.000 0.556 242 V N -0.407 119.173 119.914 -0.555 0.000 2.602 242 V HA 0.040 4.157 4.120 -0.004 0.000 0.235 242 V C 1.830 177.550 176.094 -0.622 0.000 1.087 242 V CA 0.653 62.515 62.300 -0.731 0.000 1.117 242 V CB -0.362 30.685 31.823 -1.293 0.000 0.820 242 V HN 0.197 nan 8.190 nan 0.000 0.490 243 L N -0.695 120.164 121.223 -0.606 0.000 1.961 243 L HA -0.006 4.332 4.340 -0.004 0.000 0.209 243 L C 0.621 177.055 176.870 -0.728 0.000 1.075 243 L CA 1.943 56.361 54.840 -0.703 0.000 0.749 243 L CB -0.222 41.241 42.059 -0.993 0.000 0.890 243 L HN 0.305 nan 8.230 nan 0.000 0.433 244 F N -0.014 119.970 119.950 0.057 0.000 2.531 244 F HA 0.201 4.724 4.527 -0.007 0.000 0.333 244 F C 0.163 175.887 175.800 -0.125 0.000 1.292 244 F CA -1.561 56.466 58.000 0.045 0.000 1.184 244 F CB 0.049 39.108 39.000 0.099 0.000 1.426 244 F HN 0.082 nan 8.300 nan 0.000 0.559 245 D N 0.000 120.299 120.400 -0.169 0.000 6.856 245 D HA 0.000 4.637 4.640 -0.004 0.000 0.175 245 D CA 0.000 53.905 54.000 -0.158 0.000 0.868 245 D CB 0.000 40.686 40.800 -0.191 0.000 0.688 245 D HN 0.000 nan 8.370 nan 0.000 0.683