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 1q1e_1_B DATA FIRST_RESID 4 DATA SEQUENCE VQLQNVTKAW GEVVVSKDIN LDIHEGEFVV FVGPSGCGKS TLLRMIAGLE DATA SEQUENCE TITSGDLFIG EKRMNDTPPA ERGVGMVFQS YALYPHLSVA ENMSFGLKLA DATA SEQUENCE GAKKEVINQR VNQVAEVLQL AHLLDRKPKA LSGGQRQRVA IGRTLVAEPS DATA SEQUENCE VFLLDEPLSN LDAALRVQMR IEISRLHKRL GRTMIYVTHD QVEAMTLADK DATA SEQUENCE IVVLDAGRVA QVGKPLELYH YPADRFVAGF IGSPKMNFLP VKVTATAIDQ DATA SEQUENCE VQVELPMPNR QQVWLPVESR DVQVGANMSL GIRPEHLLPS DIADVILEGE DATA SEQUENCE VQVVEQLGNE TQIHIQIPSI RQNLVYRQND VVLVEEGATF AIGLPPERCH DATA SEQUENCE LFREDGTACR RLHKEPG 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.150 176.094 0.094 0.000 1.182 4 V CA 0.000 62.360 62.300 0.100 0.000 1.235 4 V CB 0.000 31.878 31.823 0.091 0.000 1.184 5 Q N 3.259 123.147 119.800 0.147 0.000 2.289 5 Q HA 0.786 5.129 4.340 0.006 0.000 0.270 5 Q C -2.282 173.847 176.000 0.215 0.000 1.038 5 Q CA -0.723 55.167 55.803 0.145 0.000 0.812 5 Q CB 2.480 31.281 28.738 0.106 0.000 1.300 5 Q HN 0.658 nan 8.270 nan 0.000 0.427 6 L N 2.663 123.975 121.223 0.148 0.000 2.334 6 L HA 0.500 4.843 4.340 0.006 0.000 0.276 6 L C -0.887 176.061 176.870 0.131 0.000 1.014 6 L CA -0.018 54.901 54.840 0.131 0.000 0.815 6 L CB 2.008 44.111 42.059 0.073 0.000 1.268 6 L HN 0.676 nan 8.230 nan 0.000 0.428 7 Q N 2.588 122.471 119.800 0.138 0.000 2.589 7 Q HA 0.342 4.685 4.340 0.006 0.000 0.245 7 Q C -0.646 175.399 176.000 0.076 0.000 0.931 7 Q CA -0.301 55.578 55.803 0.127 0.000 0.730 7 Q CB 0.421 29.298 28.738 0.231 0.000 1.315 7 Q HN 0.702 nan 8.270 nan 0.000 0.469 8 N N 0.478 119.203 118.700 0.042 0.000 2.721 8 N HA -0.185 4.559 4.740 0.006 0.000 0.249 8 N C -0.924 174.594 175.510 0.013 0.000 1.072 8 N CA 0.554 53.617 53.050 0.022 0.000 0.710 8 N CB -0.762 37.741 38.487 0.027 0.000 0.993 8 N HN 0.248 nan 8.380 nan 0.000 0.547 9 V N 0.942 120.861 119.914 0.009 0.000 2.446 9 V HA 0.226 4.350 4.120 0.006 0.000 0.276 9 V C 1.056 177.143 176.094 -0.012 0.000 1.030 9 V CA 0.619 62.919 62.300 -0.001 0.000 1.033 9 V CB 0.731 32.553 31.823 -0.002 0.000 0.993 9 V HN 0.379 nan 8.190 nan 0.000 0.477 10 T N 2.703 117.254 114.554 -0.004 0.000 2.908 10 T HA 0.782 5.136 4.350 0.006 0.000 0.290 10 T C -0.798 173.907 174.700 0.009 0.000 1.034 10 T CA -1.063 61.034 62.100 -0.006 0.000 1.010 10 T CB 2.277 71.146 68.868 0.001 0.000 1.068 10 T HN 0.485 nan 8.240 nan 0.000 0.481 11 K N 0.863 121.265 120.400 0.003 0.000 2.541 11 K HA 0.774 5.097 4.320 0.006 0.000 0.250 11 K C -1.414 175.210 176.600 0.039 0.000 0.950 11 K CA -0.328 55.974 56.287 0.024 0.000 0.805 11 K CB 1.561 34.035 32.500 -0.043 0.000 1.166 11 K HN 1.120 nan 8.250 nan 0.000 0.430 12 A N 3.858 126.773 122.820 0.158 0.000 2.572 12 A HA 0.637 4.960 4.320 0.006 0.000 0.295 12 A C -1.811 176.090 177.584 0.528 0.000 1.072 12 A CA -0.757 51.403 52.037 0.205 0.000 0.691 12 A CB 1.088 20.162 19.000 0.124 0.000 1.291 12 A HN 0.686 nan 8.150 nan 0.000 0.404 13 W N 2.077 123.366 121.300 -0.018 0.000 2.338 13 W HA 0.445 5.109 4.660 0.006 0.000 0.315 13 W C 0.953 177.463 176.519 -0.015 0.000 1.005 13 W CA 0.210 57.546 57.345 -0.015 0.000 1.380 13 W CB 1.587 31.038 29.460 -0.015 0.000 1.235 13 W HN 1.497 nan 8.180 nan 0.000 0.409 14 G N 3.379 112.236 108.800 0.095 0.000 4.610 14 G HA2 -0.473 3.491 3.960 0.006 0.000 0.323 14 G HA3 -0.473 3.491 3.960 0.006 0.000 0.323 14 G C 0.663 175.596 174.900 0.054 0.000 1.377 14 G CA 1.504 46.626 45.100 0.037 0.000 1.023 14 G HN 0.634 nan 8.290 nan 0.000 0.755 15 E N -0.844 119.396 120.200 0.067 0.000 2.603 15 E HA 0.492 4.845 4.350 0.006 0.000 0.224 15 E C 0.484 177.115 176.600 0.052 0.000 0.896 15 E CA 0.253 56.682 56.400 0.047 0.000 1.224 15 E CB 0.455 30.171 29.700 0.027 0.000 1.206 15 E HN 0.650 nan 8.360 nan 0.000 0.576 16 V N 2.379 122.340 119.914 0.078 0.000 2.479 16 V HA 0.163 4.287 4.120 0.006 0.000 0.281 16 V C -0.015 176.107 176.094 0.047 0.000 1.031 16 V CA -0.461 61.873 62.300 0.055 0.000 1.038 16 V CB 1.218 33.082 31.823 0.068 0.000 0.981 16 V HN 0.135 nan 8.190 nan 0.000 0.478 17 V N 6.384 126.302 119.914 0.007 0.000 2.347 17 V HA 0.200 4.323 4.120 0.006 0.000 0.280 17 V C 0.727 176.791 176.094 -0.051 0.000 1.021 17 V CA -0.065 62.228 62.300 -0.011 0.000 0.847 17 V CB 1.479 33.293 31.823 -0.014 0.000 0.990 17 V HN 0.799 nan 8.190 nan 0.000 0.444 18 V N 1.338 121.206 119.914 -0.078 0.000 3.565 18 V HA 0.336 4.460 4.120 0.006 0.000 0.260 18 V C 0.775 176.802 176.094 -0.111 0.000 1.231 18 V CA 0.515 62.746 62.300 -0.115 0.000 1.100 18 V CB 0.779 32.495 31.823 -0.178 0.000 0.807 18 V HN 0.658 nan 8.190 nan 0.000 0.454 19 S N 1.672 117.318 115.700 -0.090 0.000 2.721 19 S HA 0.417 4.891 4.470 0.006 0.000 0.264 19 S C -0.596 173.964 174.600 -0.068 0.000 1.161 19 S CA -0.720 57.426 58.200 -0.090 0.000 1.113 19 S CB 0.555 63.703 63.200 -0.087 0.000 1.079 19 S HN 0.417 nan 8.310 nan 0.000 0.479 20 K N 4.111 124.466 120.400 -0.076 0.000 2.292 20 K HA 0.108 4.432 4.320 0.006 0.000 0.290 20 K C -0.104 176.464 176.600 -0.054 0.000 1.083 20 K CA -0.372 55.879 56.287 -0.060 0.000 0.918 20 K CB 0.122 32.581 32.500 -0.068 0.000 1.089 20 K HN 0.898 nan 8.250 nan 0.000 0.473 21 D N 2.776 123.154 120.400 -0.036 0.000 7.152 21 D HA -0.245 4.398 4.640 0.006 0.000 0.171 21 D C -0.454 175.825 176.300 -0.036 0.000 1.168 21 D CA 0.776 54.760 54.000 -0.026 0.000 0.899 21 D CB -0.545 40.246 40.800 -0.014 0.000 1.500 21 D HN 0.433 nan 8.370 nan 0.000 0.850 22 I N 1.966 122.511 120.570 -0.041 0.000 2.353 22 I HA 0.149 4.322 4.170 0.006 0.000 0.293 22 I C 0.562 176.664 176.117 -0.024 0.000 0.992 22 I CA -0.731 60.537 61.300 -0.054 0.000 1.268 22 I CB 1.023 38.968 38.000 -0.092 0.000 1.387 22 I HN 0.209 nan 8.210 nan 0.000 0.478 23 N N 8.385 127.070 118.700 -0.024 0.000 2.407 23 N HA 0.654 5.398 4.740 0.006 0.000 0.277 23 N C -1.080 174.429 175.510 -0.003 0.000 0.995 23 N CA -0.426 52.625 53.050 0.001 0.000 0.903 23 N CB 2.557 41.046 38.487 0.004 0.000 1.218 23 N HN 0.390 nan 8.380 nan 0.000 0.487 24 L N 0.603 121.836 121.223 0.016 0.000 2.415 24 L HA 0.468 4.811 4.340 0.006 0.000 0.256 24 L C -0.879 175.997 176.870 0.011 0.000 1.010 24 L CA -0.779 54.071 54.840 0.017 0.000 0.826 24 L CB 2.796 44.880 42.059 0.043 0.000 1.405 24 L HN 0.330 nan 8.230 nan 0.000 0.410 25 D N 2.576 122.954 120.400 -0.037 0.000 2.336 25 D HA 0.365 5.009 4.640 0.006 0.000 0.248 25 D C -1.127 175.020 176.300 -0.255 0.000 1.326 25 D CA -0.179 53.754 54.000 -0.112 0.000 0.973 25 D CB 1.158 41.886 40.800 -0.120 0.000 1.255 25 D HN 0.329 nan 8.370 nan 0.000 0.558 26 I N 4.826 125.312 120.570 -0.141 0.000 2.297 26 I HA 0.138 4.311 4.170 0.006 0.000 0.291 26 I C 0.701 176.749 176.117 -0.114 0.000 1.033 26 I CA -0.659 60.565 61.300 -0.127 0.000 1.253 26 I CB 0.645 38.658 38.000 0.021 0.000 1.396 26 I HN 0.217 nan 8.210 nan 0.000 0.476 27 H N 4.905 124.025 119.070 0.083 0.000 2.690 27 H HA 0.082 4.642 4.556 0.006 0.000 0.365 27 H C 0.080 175.457 175.328 0.081 0.000 1.142 27 H CA -0.196 55.896 56.048 0.073 0.000 1.417 27 H CB 0.659 30.461 29.762 0.067 0.000 1.446 27 H HN 0.557 nan 8.280 nan 0.000 0.599 28 E N 0.262 120.581 120.200 0.199 0.000 2.452 28 E HA 0.101 4.455 4.350 0.006 0.000 0.261 28 E C 0.854 177.540 176.600 0.144 0.000 0.987 28 E CA 0.891 57.375 56.400 0.141 0.000 0.926 28 E CB 0.066 29.830 29.700 0.106 0.000 0.934 28 E HN 0.868 nan 8.360 nan 0.000 0.452 29 G N 3.523 112.407 108.800 0.140 0.000 2.225 29 G HA2 -0.315 3.648 3.960 0.006 0.000 0.254 29 G HA3 -0.315 3.648 3.960 0.006 0.000 0.254 29 G C 0.060 175.116 174.900 0.260 0.000 0.988 29 G CA 0.297 45.497 45.100 0.168 0.000 0.625 29 G HN 0.619 nan 8.290 nan 0.000 0.527 30 E N 0.063 120.395 120.200 0.219 0.000 2.392 30 E HA 0.375 4.729 4.350 0.006 0.000 0.264 30 E C -0.604 176.116 176.600 0.199 0.000 1.024 30 E CA -0.593 55.944 56.400 0.228 0.000 0.903 30 E CB 0.522 30.335 29.700 0.190 0.000 0.963 30 E HN 0.111 nan 8.360 nan 0.000 0.432 31 F N 4.695 124.591 119.950 -0.089 0.000 2.313 31 F HA 0.271 4.802 4.527 0.006 0.000 0.369 31 F C -0.893 174.850 175.800 -0.095 0.000 1.109 31 F CA -1.136 56.695 58.000 -0.281 0.000 1.132 31 F CB 0.162 38.771 39.000 -0.652 0.000 1.291 31 F HN 0.044 nan 8.300 nan 0.000 0.496 32 V N 6.703 126.760 119.914 0.239 0.000 2.532 32 V HA 0.564 4.688 4.120 0.006 0.000 0.295 32 V C -0.606 175.471 176.094 -0.029 0.000 1.041 32 V CA -0.827 61.504 62.300 0.051 0.000 0.926 32 V CB 1.880 33.745 31.823 0.070 0.000 0.992 32 V HN 0.519 nan 8.190 nan 0.000 0.457 33 V N 5.514 125.402 119.914 -0.042 0.000 2.577 33 V HA 0.575 4.699 4.120 0.006 0.000 0.303 33 V C -0.979 175.226 176.094 0.184 0.000 1.042 33 V CA -0.464 61.830 62.300 -0.009 0.000 0.872 33 V CB 1.565 33.367 31.823 -0.036 0.000 0.998 33 V HN 0.692 nan 8.190 nan 0.000 0.423 34 F N 6.767 126.701 119.950 -0.027 0.000 2.421 34 F HA 0.598 5.129 4.527 0.006 0.000 0.358 34 F C 0.446 176.216 175.800 -0.049 0.000 1.115 34 F CA -0.820 57.156 58.000 -0.040 0.000 1.160 34 F CB 1.733 40.703 39.000 -0.051 0.000 1.123 34 F HN 0.618 nan 8.300 nan 0.000 0.508 35 V N 1.077 121.076 119.914 0.140 0.000 2.960 35 V HA 1.089 5.213 4.120 0.006 0.000 0.315 35 V C -0.237 175.849 176.094 -0.013 0.000 1.087 35 V CA -0.725 61.639 62.300 0.107 0.000 0.982 35 V CB 1.418 33.361 31.823 0.202 0.000 1.039 35 V HN 0.934 nan 8.190 nan 0.000 0.437 36 G N 1.381 110.205 108.800 0.039 0.000 2.347 36 G HA2 0.470 4.433 3.960 0.006 0.000 0.303 36 G HA3 0.470 4.433 3.960 0.006 0.000 0.303 36 G C -3.497 171.505 174.900 0.170 0.000 1.481 36 G CA -0.292 44.735 45.100 -0.122 0.000 0.914 36 G HN 0.776 nan 8.290 nan 0.000 0.638 37 P HA 0.284 nan 4.420 nan 0.000 0.271 37 P C 0.477 177.858 177.300 0.135 0.000 1.244 37 P CA 0.003 63.262 63.100 0.266 0.000 0.793 37 P CB 0.860 32.724 31.700 0.274 0.000 0.984 38 S N -0.200 115.558 115.700 0.097 0.000 2.546 38 S HA 0.316 4.789 4.470 0.006 0.000 0.290 38 S C 1.279 175.883 174.600 0.006 0.000 1.262 38 S CA 0.904 59.121 58.200 0.028 0.000 1.083 38 S CB -1.749 61.446 63.200 -0.009 0.000 0.859 38 S HN 0.904 nan 8.310 nan 0.000 0.495 39 G N 2.945 111.736 108.800 -0.014 0.000 2.137 39 G HA2 -0.278 3.685 3.960 0.006 0.000 0.237 39 G HA3 -0.278 3.685 3.960 0.006 0.000 0.237 39 G C 0.808 175.677 174.900 -0.052 0.000 1.002 39 G CA 0.292 45.370 45.100 -0.037 0.000 0.702 39 G HN 1.546 nan 8.290 nan 0.000 0.515 40 C N -1.517 117.755 119.300 -0.048 0.000 2.594 40 C HA 0.610 5.073 4.460 0.006 0.000 0.265 40 C C 2.228 177.155 174.990 -0.105 0.000 1.351 40 C CA 0.634 59.602 59.018 -0.084 0.000 1.744 40 C CB -0.625 27.064 27.740 -0.085 0.000 1.890 40 C HN 2.346 nan 8.230 nan 0.000 0.551 41 G N 1.727 110.474 108.800 -0.088 0.000 2.138 41 G HA2 -0.238 3.725 3.960 0.006 0.000 0.193 41 G HA3 -0.238 3.725 3.960 0.006 0.000 0.193 41 G C 0.737 175.582 174.900 -0.091 0.000 0.998 41 G CA 0.375 45.414 45.100 -0.101 0.000 0.668 41 G HN 0.724 nan 8.290 nan 0.000 0.516 42 K N -0.094 120.273 120.400 -0.056 0.000 2.097 42 K HA 0.130 4.454 4.320 0.006 0.000 0.205 42 K C 2.216 178.864 176.600 0.080 0.000 1.050 42 K CA 1.679 57.970 56.287 0.008 0.000 0.938 42 K CB -0.250 32.284 32.500 0.056 0.000 0.718 42 K HN 0.198 nan 8.250 nan 0.000 0.442 43 S N 0.898 116.608 115.700 0.016 0.000 2.377 43 S HA -0.055 4.418 4.470 0.006 0.000 0.223 43 S C 1.949 176.540 174.600 -0.015 0.000 1.030 43 S CA 1.377 59.578 58.200 0.001 0.000 0.970 43 S CB -0.260 62.921 63.200 -0.031 0.000 0.830 43 S HN 0.396 nan 8.310 nan 0.000 0.473 44 T N 2.987 117.512 114.554 -0.048 0.000 2.759 44 T HA -0.017 4.336 4.350 0.006 0.000 0.269 44 T C 1.694 176.370 174.700 -0.040 0.000 1.042 44 T CA 0.827 62.883 62.100 -0.074 0.000 1.140 44 T CB -0.369 68.425 68.868 -0.124 0.000 0.864 44 T HN 0.207 nan 8.240 nan 0.000 0.455 45 L N 0.244 121.456 121.223 -0.018 0.000 2.017 45 L HA -0.068 4.276 4.340 0.006 0.000 0.208 45 L C 2.404 179.350 176.870 0.128 0.000 1.073 45 L CA 1.310 56.160 54.840 0.016 0.000 0.745 45 L CB -0.359 41.654 42.059 -0.076 0.000 0.894 45 L HN 0.260 nan 8.230 nan 0.000 0.432 46 L N 0.092 121.427 121.223 0.188 0.000 1.994 46 L HA -0.246 4.097 4.340 0.006 0.000 0.208 46 L C 2.702 179.583 176.870 0.019 0.000 1.071 46 L CA 1.741 56.657 54.840 0.127 0.000 0.745 46 L CB -0.487 41.594 42.059 0.037 0.000 0.892 46 L HN 0.114 nan 8.230 nan 0.000 0.431 47 R N -1.284 119.206 120.500 -0.016 0.000 2.139 47 R HA -0.194 4.150 4.340 0.006 0.000 0.243 47 R C 2.253 178.543 176.300 -0.018 0.000 1.145 47 R CA 2.051 58.125 56.100 -0.043 0.000 0.976 47 R CB -0.362 29.907 30.300 -0.052 0.000 0.866 47 R HN 0.443 nan 8.270 nan 0.000 0.449 48 M N -0.117 119.483 119.600 -0.001 0.000 2.086 48 M HA -0.189 4.294 4.480 0.006 0.000 0.261 48 M C 2.171 178.481 176.300 0.015 0.000 1.067 48 M CA 1.719 57.023 55.300 0.007 0.000 1.116 48 M CB -0.261 32.343 32.600 0.006 0.000 1.348 48 M HN 0.140 nan 8.290 nan 0.000 0.407 49 I N -0.024 120.564 120.570 0.031 0.000 2.286 49 I HA -0.233 3.941 4.170 0.006 0.000 0.248 49 I C 2.639 178.760 176.117 0.007 0.000 1.115 49 I CA 1.118 62.438 61.300 0.032 0.000 1.392 49 I CB -0.594 37.441 38.000 0.058 0.000 1.065 49 I HN 0.245 nan 8.210 nan 0.000 0.418 50 A N 0.271 123.083 122.820 -0.014 0.000 1.929 50 A HA 0.128 4.451 4.320 0.006 0.000 0.216 50 A C 2.013 179.597 177.584 -0.000 0.000 1.176 50 A CA 1.463 53.482 52.037 -0.030 0.000 0.628 50 A CB -0.628 18.322 19.000 -0.084 0.000 0.816 50 A HN 0.581 nan 8.150 nan 0.000 0.444 51 G N -1.977 106.827 108.800 0.007 0.000 2.154 51 G HA2 -0.161 3.802 3.960 0.006 0.000 0.186 51 G HA3 -0.161 3.802 3.960 0.006 0.000 0.186 51 G C 0.562 175.482 174.900 0.032 0.000 1.000 51 G CA 0.236 45.349 45.100 0.021 0.000 0.664 51 G HN 0.409 nan 8.290 nan 0.000 0.513 52 L N -0.243 120.993 121.223 0.023 0.000 2.591 52 L HA 0.384 4.727 4.340 0.006 0.000 0.228 52 L C 0.645 177.536 176.870 0.035 0.000 1.133 52 L CA 0.550 55.411 54.840 0.035 0.000 0.880 52 L CB 0.055 42.122 42.059 0.015 0.000 1.033 52 L HN 0.182 nan 8.230 nan 0.000 0.450 53 E N 0.061 120.280 120.200 0.031 0.000 2.366 53 E HA 0.265 4.618 4.350 0.006 0.000 0.278 53 E C -0.694 175.943 176.600 0.061 0.000 0.923 53 E CA -0.284 56.143 56.400 0.045 0.000 0.761 53 E CB 2.425 32.120 29.700 -0.008 0.000 1.231 53 E HN -0.053 nan 8.360 nan 0.000 0.443 54 T N -1.012 113.610 114.554 0.114 0.000 2.882 54 T HA 0.580 4.934 4.350 0.006 0.000 0.287 54 T C 0.657 175.414 174.700 0.094 0.000 1.014 54 T CA -0.554 61.608 62.100 0.104 0.000 1.049 54 T CB 0.465 69.412 68.868 0.131 0.000 1.001 54 T HN 0.321 nan 8.240 nan 0.000 0.525 55 I N 2.967 123.572 120.570 0.059 0.000 2.312 55 I HA 0.184 4.357 4.170 0.006 0.000 0.290 55 I C 1.950 178.099 176.117 0.053 0.000 1.008 55 I CA -0.700 60.625 61.300 0.042 0.000 1.226 55 I CB 1.688 39.693 38.000 0.009 0.000 1.371 55 I HN 1.039 nan 8.210 nan 0.000 0.468 56 T N 1.453 116.053 114.554 0.076 0.000 2.821 56 T HA -0.034 4.320 4.350 0.006 0.000 0.267 56 T C 0.713 175.433 174.700 0.033 0.000 1.046 56 T CA 0.926 63.068 62.100 0.070 0.000 1.139 56 T CB 0.046 68.975 68.868 0.101 0.000 0.871 56 T HN 0.642 nan 8.240 nan 0.000 0.454 57 S N -1.172 114.542 115.700 0.024 0.000 2.547 57 S HA 0.667 5.140 4.470 0.006 0.000 0.270 57 S C -0.195 174.408 174.600 0.004 0.000 1.150 57 S CA -0.163 58.043 58.200 0.011 0.000 0.850 57 S CB 1.468 64.676 63.200 0.013 0.000 1.118 57 S HN 1.676 nan 8.310 nan 0.000 0.461 58 G N 1.133 109.933 108.800 -0.001 0.000 2.423 58 G HA2 0.216 4.179 3.960 0.006 0.000 0.684 58 G HA3 0.216 4.179 3.960 0.006 0.000 0.684 58 G C -2.255 172.628 174.900 -0.029 0.000 1.309 58 G CA -0.646 44.454 45.100 0.001 0.000 0.950 58 G HN 0.862 nan 8.290 nan 0.000 0.587 59 D N -0.060 120.324 120.400 -0.027 0.000 2.375 59 D HA 0.499 5.142 4.640 0.006 0.000 0.247 59 D C -0.661 175.524 176.300 -0.193 0.000 1.061 59 D CA -0.371 53.529 54.000 -0.168 0.000 0.834 59 D CB 2.426 43.143 40.800 -0.138 0.000 1.247 59 D HN 0.473 nan 8.370 nan 0.000 0.489 60 L N 3.300 124.335 121.223 -0.314 0.000 2.294 60 L HA 0.458 4.801 4.340 0.006 0.000 0.283 60 L C -1.664 175.028 176.870 -0.297 0.000 1.015 60 L CA -0.376 54.362 54.840 -0.170 0.000 0.831 60 L CB 0.293 42.302 42.059 -0.083 0.000 1.217 60 L HN 0.121 nan 8.230 nan 0.000 0.420 61 F N 5.883 125.850 119.950 0.027 0.000 2.420 61 F HA 0.578 5.109 4.527 0.006 0.000 0.342 61 F C 0.158 175.977 175.800 0.032 0.000 1.113 61 F CA -0.436 57.581 58.000 0.029 0.000 1.059 61 F CB 1.366 40.383 39.000 0.028 0.000 1.128 61 F HN 0.247 nan 8.300 nan 0.000 0.475 62 I N 2.582 123.264 120.570 0.186 0.000 2.468 62 I HA 0.439 4.612 4.170 0.006 0.000 0.285 62 I C 0.577 176.768 176.117 0.124 0.000 1.039 62 I CA -0.225 61.152 61.300 0.129 0.000 1.074 62 I CB 1.521 39.569 38.000 0.079 0.000 1.228 62 I HN 0.847 nan 8.210 nan 0.000 0.436 63 G N 5.104 113.973 108.800 0.115 0.000 2.812 63 G HA2 -0.304 3.659 3.960 0.006 0.000 0.219 63 G HA3 -0.304 3.659 3.960 0.006 0.000 0.219 63 G C 0.569 175.529 174.900 0.100 0.000 1.275 63 G CA 0.804 45.962 45.100 0.096 0.000 0.769 63 G HN 0.613 nan 8.290 nan 0.000 0.527 64 E N -0.959 119.325 120.200 0.140 0.000 1.311 64 E HA 0.080 4.433 4.350 0.006 0.000 0.196 64 E C 0.046 176.786 176.600 0.233 0.000 0.785 64 E CA 0.978 57.454 56.400 0.127 0.000 0.971 64 E CB -0.350 29.392 29.700 0.069 0.000 4.286 64 E HN 0.872 nan 8.360 nan 0.000 0.577 65 K N 0.592 121.141 120.400 0.249 0.000 2.259 65 K HA 0.612 4.936 4.320 0.006 0.000 0.249 65 K C -0.297 176.406 176.600 0.172 0.000 0.942 65 K CA -1.026 55.408 56.287 0.245 0.000 0.816 65 K CB 1.798 34.371 32.500 0.123 0.000 1.155 65 K HN -0.179 nan 8.250 nan 0.000 0.428 66 R N 1.892 122.407 120.500 0.025 0.000 2.537 66 R HA -0.003 4.340 4.340 0.006 0.000 0.281 66 R C 0.391 176.604 176.300 -0.144 0.000 0.988 66 R CA 0.331 56.244 56.100 -0.311 0.000 1.077 66 R CB 0.350 30.478 30.300 -0.285 0.000 0.932 66 R HN 0.693 nan 8.270 nan 0.000 0.409 67 M N 1.297 120.800 119.600 -0.162 0.000 2.331 67 M HA 0.056 4.539 4.480 0.006 0.000 0.266 67 M C 0.089 176.348 176.300 -0.069 0.000 1.055 67 M CA 0.325 55.581 55.300 -0.072 0.000 1.048 67 M CB -0.292 32.287 32.600 -0.035 0.000 1.460 67 M HN 0.492 nan 8.290 nan 0.000 0.519 68 N N 1.845 120.482 118.700 -0.104 0.000 2.416 68 N HA -0.004 4.740 4.740 0.006 0.000 0.246 68 N C -0.265 175.215 175.510 -0.050 0.000 1.260 68 N CA 0.045 53.054 53.050 -0.069 0.000 0.897 68 N CB 0.434 38.872 38.487 -0.081 0.000 1.110 68 N HN 0.084 nan 8.380 nan 0.000 0.439 69 D N -1.671 118.712 120.400 -0.028 0.000 2.439 69 D HA -0.131 4.512 4.640 0.006 0.000 0.172 69 D C -0.574 175.720 176.300 -0.011 0.000 1.026 69 D CA 1.405 55.394 54.000 -0.019 0.000 1.043 69 D CB -1.104 39.682 40.800 -0.024 0.000 1.098 69 D HN 0.531 nan 8.370 nan 0.000 0.467 70 T N 2.268 116.815 114.554 -0.013 0.000 2.767 70 T HA 0.466 4.819 4.350 0.006 0.000 0.288 70 T C -2.484 172.218 174.700 0.004 0.000 0.963 70 T CA -1.085 61.013 62.100 -0.003 0.000 1.019 70 T CB 1.932 70.798 68.868 -0.003 0.000 0.923 70 T HN -0.163 nan 8.240 nan 0.000 0.468 71 P HA 0.025 nan 4.420 nan 0.000 0.261 71 P C -1.534 175.777 177.300 0.018 0.000 1.173 71 P CA -1.068 62.040 63.100 0.013 0.000 0.760 71 P CB 0.191 31.898 31.700 0.012 0.000 0.783 72 P HA -0.272 nan 4.420 nan 0.000 0.217 72 P C 0.969 178.291 177.300 0.037 0.000 1.148 72 P CA 1.815 64.933 63.100 0.032 0.000 0.834 72 P CB -0.202 31.524 31.700 0.042 0.000 0.783 73 A N 0.285 123.126 122.820 0.034 0.000 2.014 73 A HA -0.119 4.205 4.320 0.006 0.000 0.218 73 A C 1.783 179.387 177.584 0.033 0.000 1.163 73 A CA 1.037 53.096 52.037 0.036 0.000 0.652 73 A CB -0.811 18.206 19.000 0.029 0.000 0.808 73 A HN 0.245 nan 8.150 nan 0.000 0.449 74 E N -0.784 119.433 120.200 0.027 0.000 2.394 74 E HA 0.126 4.480 4.350 0.006 0.000 0.191 74 E C 1.206 177.823 176.600 0.027 0.000 1.044 74 E CA -0.276 56.139 56.400 0.026 0.000 0.939 74 E CB 0.232 29.944 29.700 0.020 0.000 1.089 74 E HN 0.479 nan 8.360 nan 0.000 0.456 75 R N -0.377 120.141 120.500 0.030 0.000 2.223 75 R HA 0.074 4.418 4.340 0.006 0.000 0.198 75 R C 1.257 177.579 176.300 0.038 0.000 0.984 75 R CA 0.692 56.810 56.100 0.030 0.000 1.018 75 R CB 0.487 30.803 30.300 0.026 0.000 0.945 75 R HN 0.268 nan 8.270 nan 0.000 0.479 76 G N 1.116 109.940 108.800 0.041 0.000 2.157 76 G HA2 -0.250 3.714 3.960 0.006 0.000 0.239 76 G HA3 -0.250 3.714 3.960 0.006 0.000 0.239 76 G C 0.113 175.042 174.900 0.049 0.000 0.982 76 G CA 0.179 45.307 45.100 0.047 0.000 0.650 76 G HN 0.264 nan 8.290 nan 0.000 0.527 77 V N -1.449 118.489 119.914 0.040 0.000 2.532 77 V HA 0.963 5.086 4.120 0.006 0.000 0.295 77 V C 0.484 176.590 176.094 0.020 0.000 1.041 77 V CA -0.185 62.131 62.300 0.027 0.000 0.926 77 V CB 1.957 33.787 31.823 0.011 0.000 0.992 77 V HN 1.381 nan 8.190 nan 0.000 0.457 78 G N 4.403 113.197 108.800 -0.010 0.000 2.605 78 G HA2 0.579 4.543 3.960 0.006 0.000 0.304 78 G HA3 0.579 4.543 3.960 0.006 0.000 0.304 78 G C -0.875 173.913 174.900 -0.187 0.000 1.333 78 G CA -0.711 44.369 45.100 -0.033 0.000 0.973 78 G HN 1.004 nan 8.290 nan 0.000 0.507 79 M N 2.998 122.504 119.600 -0.157 0.000 2.291 79 M HA 0.639 5.122 4.480 0.006 0.000 0.324 79 M C -0.646 175.461 176.300 -0.322 0.000 1.148 79 M CA -0.390 54.704 55.300 -0.344 0.000 1.104 79 M CB 1.779 34.086 32.600 -0.488 0.000 1.483 79 M HN 0.165 nan 8.290 nan 0.000 0.467 80 V N 4.842 124.515 119.914 -0.402 0.000 2.334 80 V HA 0.340 4.464 4.120 0.006 0.000 0.281 80 V C -1.025 174.960 176.094 -0.181 0.000 1.016 80 V CA -0.388 61.802 62.300 -0.185 0.000 0.832 80 V CB 0.399 32.119 31.823 -0.171 0.000 0.999 80 V HN 0.678 nan 8.190 nan 0.000 0.439 81 F N 3.955 123.904 119.950 -0.002 0.000 2.462 81 F HA 0.267 4.798 4.527 0.006 0.000 0.354 81 F C 1.637 177.467 175.800 0.050 0.000 1.192 81 F CA -0.144 57.870 58.000 0.022 0.000 1.173 81 F CB 0.442 39.461 39.000 0.031 0.000 1.402 81 F HN 0.546 nan 8.300 nan 0.000 0.595 82 Q N 0.353 120.221 119.800 0.112 0.000 2.508 82 Q HA -0.099 4.245 4.340 0.006 0.000 0.214 82 Q C 1.194 177.254 176.000 0.100 0.000 0.979 82 Q CA 0.985 56.843 55.803 0.092 0.000 0.911 82 Q CB -0.034 28.733 28.738 0.049 0.000 0.969 82 Q HN 0.496 nan 8.270 nan 0.000 0.504 83 S N -0.749 115.039 115.700 0.148 0.000 2.701 83 S HA 0.062 4.535 4.470 0.006 0.000 0.242 83 S C -0.678 174.014 174.600 0.154 0.000 1.025 83 S CA -0.490 57.779 58.200 0.116 0.000 1.016 83 S CB 0.331 63.587 63.200 0.093 0.000 0.977 83 S HN 0.314 nan 8.310 nan 0.000 0.546 84 Y N 4.331 124.640 120.300 0.014 0.000 2.636 84 Y HA 0.592 5.145 4.550 0.006 0.000 0.341 84 Y C 0.413 176.211 175.900 -0.170 0.000 1.169 84 Y CA -2.069 55.971 58.100 -0.100 0.000 1.498 84 Y CB -1.021 37.367 38.460 -0.120 0.000 1.362 84 Y HN 0.228 nan 8.280 nan 0.000 0.494 85 A N 6.225 128.931 122.820 -0.190 0.000 2.584 85 A HA 0.135 4.458 4.320 0.006 0.000 0.239 85 A C 0.068 177.286 177.584 -0.609 0.000 1.043 85 A CA -0.295 51.554 52.037 -0.313 0.000 0.756 85 A CB -0.180 18.688 19.000 -0.219 0.000 0.963 85 A HN 0.689 nan 8.150 nan 0.000 0.511 86 L N 2.339 123.295 121.223 -0.445 0.000 2.506 86 L HA -0.043 4.301 4.340 0.006 0.000 0.281 86 L C 0.103 176.701 176.870 -0.454 0.000 1.228 86 L CA 0.694 55.261 54.840 -0.455 0.000 0.850 86 L CB -0.500 41.427 42.059 -0.221 0.000 1.110 86 L HN 0.630 nan 8.230 nan 0.000 0.496 87 Y N 4.022 124.122 120.300 -0.334 0.000 2.640 87 Y HA 0.119 4.673 4.550 0.006 0.000 0.355 87 Y C -1.391 174.406 175.900 -0.170 0.000 1.088 87 Y CA -2.164 55.774 58.100 -0.269 0.000 1.443 87 Y CB -0.496 37.788 38.460 -0.294 0.000 1.224 87 Y HN 0.402 nan 8.280 nan 0.000 0.516 88 P HA -0.097 nan 4.420 nan 0.000 0.268 88 P C -0.481 176.784 177.300 -0.059 0.000 1.208 88 P CA 0.544 63.559 63.100 -0.141 0.000 0.777 88 P CB 0.509 32.022 31.700 -0.313 0.000 0.875 89 H N -2.370 116.716 119.070 0.027 0.000 3.022 89 H HA -0.114 4.446 4.556 0.006 0.000 0.258 89 H C -0.316 175.031 175.328 0.033 0.000 1.212 89 H CA -0.273 55.790 56.048 0.026 0.000 1.126 89 H CB -1.678 28.099 29.762 0.025 0.000 1.267 89 H HN 0.322 nan 8.280 nan 0.000 0.345 90 L N 1.025 122.333 121.223 0.142 0.000 2.422 90 L HA 0.396 4.740 4.340 0.006 0.000 0.264 90 L C 0.469 177.387 176.870 0.080 0.000 0.984 90 L CA -0.724 54.180 54.840 0.107 0.000 0.819 90 L CB 2.056 44.187 42.059 0.120 0.000 1.330 90 L HN 0.178 nan 8.230 nan 0.000 0.410 91 S N 0.597 116.338 115.700 0.069 0.000 2.603 91 S HA 0.218 4.691 4.470 0.006 0.000 0.268 91 S C 1.159 175.791 174.600 0.053 0.000 1.317 91 S CA -0.868 57.364 58.200 0.053 0.000 1.012 91 S CB 1.621 64.847 63.200 0.044 0.000 0.926 91 S HN 0.345 nan 8.310 nan 0.000 0.539 92 V N 1.659 121.597 119.914 0.041 0.000 2.453 92 V HA -0.246 3.877 4.120 0.006 0.000 0.252 92 V C 2.810 178.933 176.094 0.049 0.000 1.068 92 V CA 2.410 64.733 62.300 0.038 0.000 1.070 92 V CB -1.816 30.025 31.823 0.030 0.000 0.664 92 V HN 1.014 nan 8.190 nan 0.000 0.461 93 A N -0.547 122.301 122.820 0.047 0.000 1.929 93 A HA -0.168 4.156 4.320 0.006 0.000 0.216 93 A C 2.187 179.815 177.584 0.072 0.000 1.176 93 A CA 1.447 53.513 52.037 0.049 0.000 0.628 93 A CB -0.359 18.661 19.000 0.033 0.000 0.816 93 A HN 0.603 nan 8.150 nan 0.000 0.444 94 E N -0.142 120.107 120.200 0.080 0.000 2.150 94 E HA -0.171 4.182 4.350 0.006 0.000 0.193 94 E C 1.738 178.449 176.600 0.184 0.000 0.985 94 E CA 1.238 57.706 56.400 0.112 0.000 0.814 94 E CB -0.205 29.556 29.700 0.101 0.000 0.752 94 E HN 0.661 nan 8.360 nan 0.000 0.466 95 N N 0.319 119.111 118.700 0.153 0.000 2.171 95 N HA -0.065 4.679 4.740 0.006 0.000 0.184 95 N C 1.740 177.361 175.510 0.185 0.000 1.021 95 N CA 1.088 54.238 53.050 0.167 0.000 0.854 95 N CB 0.050 38.572 38.487 0.058 0.000 0.994 95 N HN 0.080 nan 8.380 nan 0.000 0.426 96 M N -0.239 119.442 119.600 0.134 0.000 2.175 96 M HA -0.070 4.414 4.480 0.006 0.000 0.264 96 M C 1.821 178.212 176.300 0.152 0.000 1.063 96 M CA 1.202 56.580 55.300 0.130 0.000 1.119 96 M CB -0.227 32.427 32.600 0.090 0.000 1.377 96 M HN 0.227 nan 8.290 nan 0.000 0.415 97 S N -0.175 115.610 115.700 0.142 0.000 2.501 97 S HA -0.023 4.450 4.470 0.006 0.000 0.220 97 S C 1.638 176.315 174.600 0.129 0.000 0.997 97 S CA -0.183 58.083 58.200 0.110 0.000 0.919 97 S CB -0.861 62.377 63.200 0.064 0.000 0.778 97 S HN 0.445 nan 8.310 nan 0.000 0.523 98 F N 3.562 123.549 119.950 0.063 0.000 2.039 98 F HA -0.213 4.318 4.527 0.006 0.000 0.296 98 F C 2.348 178.188 175.800 0.067 0.000 1.119 98 F CA 2.016 60.053 58.000 0.061 0.000 1.211 98 F CB -1.065 38.013 39.000 0.129 0.000 0.956 98 F HN 0.306 nan 8.300 nan 0.000 0.496 99 G N -0.340 108.661 108.800 0.335 0.000 2.448 99 G HA2 -0.227 3.736 3.960 0.006 0.000 0.219 99 G HA3 -0.227 3.736 3.960 0.006 0.000 0.219 99 G C 1.344 176.255 174.900 0.018 0.000 1.127 99 G CA 0.801 46.013 45.100 0.187 0.000 0.766 99 G HN 0.390 nan 8.290 nan 0.000 0.552 100 L N -0.241 120.993 121.223 0.018 0.000 2.599 100 L HA 0.240 4.583 4.340 0.006 0.000 0.230 100 L C 2.324 179.156 176.870 -0.063 0.000 1.141 100 L CA 0.722 55.558 54.840 -0.007 0.000 0.877 100 L CB 0.059 42.130 42.059 0.019 0.000 1.009 100 L HN -0.021 nan 8.230 nan 0.000 0.447 101 K N -0.308 120.004 120.400 -0.145 0.000 2.056 101 K HA 0.111 4.434 4.320 0.006 0.000 0.205 101 K C 1.927 178.416 176.600 -0.184 0.000 1.035 101 K CA 1.110 57.284 56.287 -0.189 0.000 0.955 101 K CB -0.631 31.690 32.500 -0.299 0.000 0.769 101 K HN 0.269 nan 8.250 nan 0.000 0.447 102 L N -0.216 120.857 121.223 -0.251 0.000 2.187 102 L HA -0.046 4.298 4.340 0.006 0.000 0.213 102 L C 2.325 179.140 176.870 -0.091 0.000 1.100 102 L CA 1.677 56.417 54.840 -0.167 0.000 0.765 102 L CB -1.295 40.670 42.059 -0.157 0.000 0.904 102 L HN -0.058 nan 8.230 nan 0.000 0.437 103 A N 0.589 123.364 122.820 -0.075 0.000 1.972 103 A HA 0.153 4.477 4.320 0.006 0.000 0.219 103 A C 2.010 179.572 177.584 -0.036 0.000 1.169 103 A CA 1.807 53.820 52.037 -0.039 0.000 0.635 103 A CB -0.711 18.277 19.000 -0.021 0.000 0.810 103 A HN 0.793 nan 8.150 nan 0.000 0.446 104 G N -2.825 105.946 108.800 -0.048 0.000 2.159 104 G HA2 0.236 4.200 3.960 0.006 0.000 0.170 104 G HA3 0.236 4.200 3.960 0.006 0.000 0.170 104 G C 0.396 175.278 174.900 -0.030 0.000 1.007 104 G CA 0.264 45.341 45.100 -0.039 0.000 0.672 104 G HN 1.502 nan 8.290 nan 0.000 0.507 105 A N 0.001 122.804 122.820 -0.029 0.000 2.475 105 A HA 0.543 4.866 4.320 0.006 0.000 0.239 105 A C 0.732 178.304 177.584 -0.020 0.000 1.087 105 A CA 0.923 52.949 52.037 -0.018 0.000 0.779 105 A CB 0.248 19.240 19.000 -0.014 0.000 1.036 105 A HN 0.616 nan 8.150 nan 0.000 0.506 106 K N 0.676 121.068 120.400 -0.013 0.000 2.110 106 K HA 0.289 4.613 4.320 0.006 0.000 0.263 106 K C 0.407 177.001 176.600 -0.010 0.000 0.975 106 K CA -0.724 55.556 56.287 -0.012 0.000 0.895 106 K CB 1.498 33.993 32.500 -0.008 0.000 1.060 106 K HN 0.614 nan 8.250 nan 0.000 0.448 107 K N 1.435 121.828 120.400 -0.011 0.000 2.218 107 K HA -0.235 4.089 4.320 0.006 0.000 0.205 107 K C 1.203 177.801 176.600 -0.004 0.000 1.046 107 K CA 1.659 57.941 56.287 -0.008 0.000 0.933 107 K CB 0.045 32.540 32.500 -0.008 0.000 0.728 107 K HN 0.488 nan 8.250 nan 0.000 0.454 108 E N 0.091 120.288 120.200 -0.004 0.000 2.012 108 E HA -0.195 4.158 4.350 0.006 0.000 0.197 108 E C 2.056 178.656 176.600 0.001 0.000 1.007 108 E CA 1.680 58.079 56.400 -0.001 0.000 0.816 108 E CB -0.606 29.093 29.700 -0.002 0.000 0.762 108 E HN 0.259 nan 8.360 nan 0.000 0.451 109 V N -0.339 119.576 119.914 0.002 0.000 2.343 109 V HA -0.246 3.877 4.120 0.006 0.000 0.247 109 V C 2.156 178.255 176.094 0.008 0.000 1.051 109 V CA 1.585 63.888 62.300 0.005 0.000 1.036 109 V CB -0.843 30.984 31.823 0.006 0.000 0.654 109 V HN 0.203 nan 8.190 nan 0.000 0.451 110 I N 1.278 121.852 120.570 0.006 0.000 2.052 110 I HA -0.231 3.942 4.170 0.006 0.000 0.235 110 I C 1.304 177.428 176.117 0.011 0.000 1.046 110 I CA 2.047 63.352 61.300 0.010 0.000 1.308 110 I CB -0.732 37.270 38.000 0.003 0.000 1.031 110 I HN 0.409 nan 8.210 nan 0.000 0.395 111 N N 1.692 120.396 118.700 0.006 0.000 3.210 111 N HA -0.009 4.734 4.740 0.006 0.000 0.314 111 N C 0.575 176.087 175.510 0.002 0.000 1.291 111 N CA 0.420 53.472 53.050 0.004 0.000 1.202 111 N CB 0.910 39.398 38.487 0.002 0.000 1.475 111 N HN 0.451 nan 8.380 nan 0.000 0.554 112 Q N -0.548 119.255 119.800 0.005 0.000 1.917 112 Q HA 0.206 4.550 4.340 0.006 0.000 0.188 112 Q C 1.196 177.200 176.000 0.006 0.000 0.674 112 Q CA 0.290 56.095 55.803 0.003 0.000 0.789 112 Q CB 0.287 29.027 28.738 0.003 0.000 1.231 112 Q HN 0.136 nan 8.270 nan 0.000 0.408 113 R N -0.646 119.861 120.500 0.012 0.000 2.223 113 R HA 0.251 4.594 4.340 0.006 0.000 0.198 113 R C 1.495 177.807 176.300 0.021 0.000 0.984 113 R CA 0.888 56.999 56.100 0.018 0.000 1.018 113 R CB 0.582 30.897 30.300 0.025 0.000 0.945 113 R HN 0.029 nan 8.270 nan 0.000 0.479 114 V N 1.120 121.045 119.914 0.019 0.000 2.951 114 V HA -0.099 4.024 4.120 0.006 0.000 0.255 114 V C 0.823 176.920 176.094 0.006 0.000 1.088 114 V CA 1.445 63.757 62.300 0.020 0.000 1.109 114 V CB -0.252 31.584 31.823 0.022 0.000 0.724 114 V HN 0.322 nan 8.190 nan 0.000 0.471 115 N N -0.391 118.307 118.700 -0.002 0.000 2.415 115 N HA -0.063 4.680 4.740 0.006 0.000 0.176 115 N C 1.750 177.251 175.510 -0.015 0.000 1.042 115 N CA 0.389 53.429 53.050 -0.016 0.000 0.902 115 N CB -0.056 38.420 38.487 -0.019 0.000 0.986 115 N HN 0.507 nan 8.380 nan 0.000 0.447 116 Q N 0.757 120.554 119.800 -0.005 0.000 2.096 116 Q HA -0.053 4.290 4.340 0.006 0.000 0.197 116 Q C 1.801 177.799 176.000 -0.003 0.000 0.964 116 Q CA 1.293 57.093 55.803 -0.005 0.000 0.838 116 Q CB 0.220 28.959 28.738 0.001 0.000 0.906 116 Q HN 0.348 nan 8.270 nan 0.000 0.444 117 V N -1.773 118.145 119.914 0.006 0.000 2.667 117 V HA 0.039 4.163 4.120 0.006 0.000 0.252 117 V C 2.147 178.244 176.094 0.005 0.000 1.065 117 V CA 1.444 63.751 62.300 0.011 0.000 1.083 117 V CB -1.120 30.722 31.823 0.032 0.000 0.692 117 V HN 0.323 nan 8.190 nan 0.000 0.468 118 A N 0.328 123.147 122.820 -0.001 0.000 2.070 118 A HA -0.141 4.182 4.320 0.006 0.000 0.220 118 A C 2.134 179.706 177.584 -0.020 0.000 1.159 118 A CA 1.822 53.852 52.037 -0.012 0.000 0.656 118 A CB -0.420 18.563 19.000 -0.029 0.000 0.800 118 A HN 0.731 nan 8.150 nan 0.000 0.453 119 E N -0.248 119.940 120.200 -0.019 0.000 2.024 119 E HA -0.085 4.269 4.350 0.006 0.000 0.190 119 E C 2.150 178.744 176.600 -0.010 0.000 0.974 119 E CA 1.186 57.576 56.400 -0.016 0.000 0.810 119 E CB -0.484 29.206 29.700 -0.017 0.000 0.775 119 E HN 0.526 nan 8.360 nan 0.000 0.453 120 V N 0.060 119.964 119.914 -0.017 0.000 2.439 120 V HA -0.218 3.905 4.120 0.006 0.000 0.253 120 V C 1.817 177.895 176.094 -0.026 0.000 1.074 120 V CA 1.547 63.831 62.300 -0.028 0.000 1.076 120 V CB -0.467 31.330 31.823 -0.043 0.000 0.664 120 V HN 0.099 nan 8.190 nan 0.000 0.461 121 L N -0.089 121.126 121.223 -0.012 0.000 2.607 121 L HA 0.379 4.722 4.340 0.006 0.000 0.228 121 L C 0.892 177.769 176.870 0.011 0.000 1.123 121 L CA 0.281 55.119 54.840 -0.003 0.000 0.890 121 L CB -1.162 40.902 42.059 0.008 0.000 1.103 121 L HN 0.590 nan 8.230 nan 0.000 0.468 122 Q N -0.121 119.688 119.800 0.015 0.000 2.453 122 Q HA -0.208 4.136 4.340 0.006 0.000 0.350 122 Q C 0.288 176.318 176.000 0.049 0.000 1.447 122 Q CA 0.471 56.298 55.803 0.041 0.000 0.968 122 Q CB -1.425 27.338 28.738 0.043 0.000 1.175 122 Q HN 0.402 nan 8.270 nan 0.000 0.354 123 L N -1.907 119.333 121.223 0.028 0.000 3.327 123 L HA 0.289 4.632 4.340 0.006 0.000 0.299 123 L C 1.947 178.807 176.870 -0.015 0.000 1.201 123 L CA 0.471 55.326 54.840 0.025 0.000 1.059 123 L CB 0.028 42.099 42.059 0.020 0.000 1.488 123 L HN 0.474 nan 8.230 nan 0.000 0.609 124 A N 0.311 123.076 122.820 -0.092 0.000 1.927 124 A HA -0.250 4.074 4.320 0.006 0.000 0.220 124 A C 1.804 179.226 177.584 -0.269 0.000 1.185 124 A CA 1.800 53.703 52.037 -0.223 0.000 0.639 124 A CB -0.737 18.041 19.000 -0.369 0.000 0.820 124 A HN 0.502 nan 8.150 nan 0.000 0.451 125 H N -1.531 117.544 119.070 0.008 0.000 2.547 125 H HA 0.256 4.816 4.556 0.006 0.000 0.266 125 H C 1.038 176.372 175.328 0.010 0.000 0.988 125 H CA 0.713 56.766 56.048 0.008 0.000 1.147 125 H CB 0.087 29.852 29.762 0.006 0.000 1.365 125 H HN 0.438 nan 8.280 nan 0.000 0.589 126 L N -0.137 121.130 121.223 0.074 0.000 3.086 126 L HA 0.091 4.434 4.340 0.006 0.000 0.274 126 L C 1.767 178.656 176.870 0.031 0.000 1.184 126 L CA 0.045 54.918 54.840 0.055 0.000 1.002 126 L CB 0.533 42.623 42.059 0.053 0.000 1.383 126 L HN 0.075 nan 8.230 nan 0.000 0.582 127 L N 0.793 122.023 121.223 0.013 0.000 1.980 127 L HA -0.252 4.092 4.340 0.006 0.000 0.232 127 L C 0.769 177.652 176.870 0.021 0.000 1.092 127 L CA 1.791 56.637 54.840 0.010 0.000 0.808 127 L CB -0.651 41.403 42.059 -0.008 0.000 0.908 127 L HN 0.476 nan 8.230 nan 0.000 0.442 128 D N 0.757 121.169 120.400 0.019 0.000 2.608 128 D HA 0.165 4.808 4.640 0.006 0.000 0.224 128 D C -0.021 176.296 176.300 0.028 0.000 1.123 128 D CA 0.130 54.145 54.000 0.024 0.000 1.030 128 D CB 0.025 40.837 40.800 0.019 0.000 1.093 128 D HN 0.132 nan 8.370 nan 0.000 0.497 129 R N 1.053 121.572 120.500 0.031 0.000 2.771 129 R HA 0.364 4.708 4.340 0.006 0.000 0.274 129 R C -0.129 176.192 176.300 0.034 0.000 0.987 129 R CA -0.963 55.156 56.100 0.032 0.000 0.908 129 R CB 1.900 32.219 30.300 0.031 0.000 1.213 129 R HN 0.080 nan 8.270 nan 0.000 0.468 130 K N 2.435 122.857 120.400 0.036 0.000 2.144 130 K HA 0.216 4.539 4.320 0.006 0.000 0.270 130 K C -1.640 174.976 176.600 0.027 0.000 1.005 130 K CA -2.061 54.251 56.287 0.042 0.000 0.932 130 K CB 1.011 33.544 32.500 0.055 0.000 1.021 130 K HN 0.267 nan 8.250 nan 0.000 0.462 131 P HA -0.223 nan 4.420 nan 0.000 0.217 131 P C 1.081 178.379 177.300 -0.004 0.000 1.150 131 P CA 1.386 64.483 63.100 -0.005 0.000 0.832 131 P CB 0.301 31.983 31.700 -0.031 0.000 0.787 132 K N 0.653 121.055 120.400 0.002 0.000 2.286 132 K HA -0.128 4.195 4.320 0.006 0.000 0.203 132 K C 1.614 178.220 176.600 0.010 0.000 1.045 132 K CA 1.498 57.788 56.287 0.005 0.000 0.935 132 K CB -0.381 32.131 32.500 0.019 0.000 0.737 132 K HN 0.045 nan 8.250 nan 0.000 0.460 133 A N 0.770 123.599 122.820 0.014 0.000 2.387 133 A HA 0.286 4.610 4.320 0.006 0.000 0.234 133 A C 0.282 177.874 177.584 0.013 0.000 1.253 133 A CA -0.434 51.612 52.037 0.015 0.000 0.894 133 A CB 0.196 19.208 19.000 0.020 0.000 0.963 133 A HN 0.166 nan 8.150 nan 0.000 0.508 134 L N 1.098 122.326 121.223 0.009 0.000 2.334 134 L HA 0.401 4.745 4.340 0.006 0.000 0.275 134 L C 0.764 177.637 176.870 0.006 0.000 1.036 134 L CA -0.672 54.174 54.840 0.009 0.000 0.807 134 L CB 1.904 43.968 42.059 0.008 0.000 1.231 134 L HN 0.332 nan 8.230 nan 0.000 0.438 135 S N 0.687 116.392 115.700 0.008 0.000 2.617 135 S HA 0.262 4.735 4.470 0.006 0.000 0.269 135 S C 1.195 175.799 174.600 0.007 0.000 1.292 135 S CA -0.179 58.025 58.200 0.007 0.000 1.010 135 S CB 1.505 64.710 63.200 0.009 0.000 0.944 135 S HN 0.789 nan 8.310 nan 0.000 0.536 136 G N 1.245 110.048 108.800 0.006 0.000 2.476 136 G HA2 -0.115 3.848 3.960 0.006 0.000 0.218 136 G HA3 -0.115 3.848 3.960 0.006 0.000 0.218 136 G C 1.408 176.316 174.900 0.013 0.000 1.164 136 G CA 0.749 45.854 45.100 0.008 0.000 0.768 136 G HN 1.085 nan 8.290 nan 0.000 0.560 137 G N 0.760 109.568 108.800 0.014 0.000 2.469 137 G HA2 -0.213 3.751 3.960 0.006 0.000 0.220 137 G HA3 -0.213 3.751 3.960 0.006 0.000 0.220 137 G C 1.801 176.712 174.900 0.019 0.000 1.136 137 G CA 1.320 46.430 45.100 0.017 0.000 0.759 137 G HN 0.674 nan 8.290 nan 0.000 0.562 138 Q N -0.701 119.109 119.800 0.017 0.000 2.398 138 Q HA 0.253 4.597 4.340 0.006 0.000 0.204 138 Q C 2.363 178.374 176.000 0.019 0.000 0.932 138 Q CA 0.001 55.816 55.803 0.020 0.000 0.916 138 Q CB 0.017 28.767 28.738 0.021 0.000 1.024 138 Q HN 0.335 nan 8.270 nan 0.000 0.504 139 R N 0.989 121.497 120.500 0.013 0.000 2.090 139 R HA -0.083 4.260 4.340 0.006 0.000 0.228 139 R C 2.273 178.583 176.300 0.016 0.000 1.110 139 R CA 1.479 57.582 56.100 0.006 0.000 0.973 139 R CB -0.002 30.296 30.300 -0.004 0.000 0.869 139 R HN 0.355 nan 8.270 nan 0.000 0.440 140 Q N 0.645 120.460 119.800 0.025 0.000 2.050 140 Q HA -0.178 4.166 4.340 0.006 0.000 0.202 140 Q C 1.936 177.968 176.000 0.052 0.000 0.980 140 Q CA 1.562 57.390 55.803 0.041 0.000 0.840 140 Q CB 0.118 28.881 28.738 0.042 0.000 0.898 140 Q HN 0.223 nan 8.270 nan 0.000 0.424 141 R N -0.624 119.902 120.500 0.044 0.000 2.120 141 R HA -0.101 4.242 4.340 0.006 0.000 0.234 141 R C 2.264 178.597 176.300 0.055 0.000 1.123 141 R CA 1.258 57.387 56.100 0.048 0.000 0.975 141 R CB -0.129 30.191 30.300 0.034 0.000 0.866 141 R HN 0.184 nan 8.270 nan 0.000 0.446 142 V N 0.925 120.865 119.914 0.044 0.000 2.343 142 V HA -0.249 3.875 4.120 0.006 0.000 0.247 142 V C 2.457 178.589 176.094 0.063 0.000 1.051 142 V CA 1.925 64.251 62.300 0.043 0.000 1.036 142 V CB -0.704 31.131 31.823 0.020 0.000 0.654 142 V HN 0.390 nan 8.190 nan 0.000 0.451 143 A N 0.156 123.016 122.820 0.066 0.000 1.908 143 A HA -0.200 4.124 4.320 0.006 0.000 0.218 143 A C 2.179 179.846 177.584 0.139 0.000 1.181 143 A CA 2.093 54.189 52.037 0.098 0.000 0.627 143 A CB -0.551 18.506 19.000 0.095 0.000 0.818 143 A HN 0.524 nan 8.150 nan 0.000 0.445 144 I N -0.452 120.205 120.570 0.145 0.000 2.252 144 I HA -0.178 3.995 4.170 0.006 0.000 0.245 144 I C 2.689 178.922 176.117 0.193 0.000 1.102 144 I CA 1.119 62.547 61.300 0.213 0.000 1.385 144 I CB -0.713 37.408 38.000 0.203 0.000 1.064 144 I HN 0.395 nan 8.210 nan 0.000 0.414 145 G N 0.714 109.590 108.800 0.127 0.000 2.432 145 G HA2 -0.280 3.683 3.960 0.006 0.000 0.219 145 G HA3 -0.280 3.683 3.960 0.006 0.000 0.219 145 G C 1.731 176.704 174.900 0.121 0.000 1.135 145 G CA 0.727 45.890 45.100 0.105 0.000 0.767 145 G HN 0.258 nan 8.290 nan 0.000 0.550 146 R N 0.480 121.059 120.500 0.132 0.000 2.080 146 R HA -0.120 4.223 4.340 0.006 0.000 0.236 146 R C 2.804 179.204 176.300 0.167 0.000 1.137 146 R CA 2.363 58.553 56.100 0.150 0.000 0.943 146 R CB -0.741 29.655 30.300 0.160 0.000 0.846 146 R HN 0.390 nan 8.270 nan 0.000 0.431 147 T N -1.633 113.030 114.554 0.182 0.000 3.055 147 T HA 0.030 4.383 4.350 0.006 0.000 0.265 147 T C 1.817 176.626 174.700 0.182 0.000 1.111 147 T CA 0.717 62.921 62.100 0.173 0.000 1.118 147 T CB -0.076 68.865 68.868 0.122 0.000 0.909 147 T HN 0.238 nan 8.240 nan 0.000 0.501 148 L N 1.480 122.821 121.223 0.196 0.000 2.240 148 L HA 0.091 4.434 4.340 0.006 0.000 0.211 148 L C 2.851 179.790 176.870 0.113 0.000 1.106 148 L CA 0.792 55.734 54.840 0.171 0.000 0.793 148 L CB -0.318 41.824 42.059 0.139 0.000 0.927 148 L HN 0.338 nan 8.230 nan 0.000 0.446 149 V N -3.228 116.748 119.914 0.103 0.000 2.809 149 V HA -0.011 4.113 4.120 0.006 0.000 0.256 149 V C 2.230 178.369 176.094 0.076 0.000 1.080 149 V CA 1.300 63.648 62.300 0.080 0.000 1.102 149 V CB -0.885 30.984 31.823 0.077 0.000 0.705 149 V HN 0.275 nan 8.190 nan 0.000 0.475 150 A N -0.423 122.451 122.820 0.089 0.000 2.235 150 A HA 0.094 4.417 4.320 0.006 0.000 0.208 150 A C 0.972 178.600 177.584 0.073 0.000 1.172 150 A CA 0.489 52.573 52.037 0.078 0.000 0.786 150 A CB -0.841 18.212 19.000 0.088 0.000 0.804 150 A HN 0.773 nan 8.150 nan 0.000 0.479 151 E N -0.017 120.229 120.200 0.078 0.000 2.246 151 E HA -0.156 4.198 4.350 0.006 0.000 0.173 151 E C -2.072 174.573 176.600 0.075 0.000 1.532 151 E CA 0.346 56.789 56.400 0.072 0.000 0.672 151 E CB -1.373 28.358 29.700 0.052 0.000 1.078 151 E HN 0.671 nan 8.360 nan 0.000 0.338 152 P HA 0.065 nan 4.420 nan 0.000 0.274 152 P C 0.348 177.703 177.300 0.091 0.000 1.256 152 P CA -0.246 62.909 63.100 0.091 0.000 0.795 152 P CB 1.095 32.857 31.700 0.104 0.000 1.038 153 S N -1.408 114.340 115.700 0.081 0.000 2.505 153 S HA 0.189 4.663 4.470 0.006 0.000 0.216 153 S C 0.626 175.281 174.600 0.091 0.000 1.018 153 S CA -0.176 58.071 58.200 0.078 0.000 0.911 153 S CB 0.052 63.291 63.200 0.066 0.000 0.818 153 S HN 0.264 nan 8.310 nan 0.000 0.497 154 V N 2.831 122.802 119.914 0.095 0.000 2.443 154 V HA 0.489 4.612 4.120 0.006 0.000 0.293 154 V C -1.240 174.924 176.094 0.117 0.000 1.021 154 V CA -0.826 61.533 62.300 0.098 0.000 0.848 154 V CB 1.298 33.159 31.823 0.063 0.000 0.998 154 V HN 0.462 nan 8.190 nan 0.000 0.424 155 F N 6.388 126.328 119.950 -0.018 0.000 2.404 155 F HA 0.701 5.231 4.527 0.006 0.000 0.345 155 F C -0.443 175.332 175.800 -0.041 0.000 1.110 155 F CA -0.397 57.584 58.000 -0.031 0.000 1.130 155 F CB 0.828 39.793 39.000 -0.058 0.000 1.129 155 F HN 0.312 nan 8.300 nan 0.000 0.500 156 L N 7.767 128.682 121.223 -0.514 0.000 2.376 156 L HA 0.490 4.834 4.340 0.006 0.000 0.275 156 L C -1.459 175.153 176.870 -0.431 0.000 0.987 156 L CA -1.011 53.630 54.840 -0.333 0.000 0.828 156 L CB 1.732 43.647 42.059 -0.240 0.000 1.249 156 L HN 0.501 nan 8.230 nan 0.000 0.409 157 L N 2.644 123.769 121.223 -0.164 0.000 2.386 157 L HA 0.649 4.992 4.340 0.006 0.000 0.271 157 L C -0.732 176.163 176.870 0.041 0.000 0.993 157 L CA 0.072 54.892 54.840 -0.033 0.000 0.819 157 L CB 1.767 43.956 42.059 0.216 0.000 1.294 157 L HN 0.450 nan 8.230 nan 0.000 0.414 158 D N 1.860 122.247 120.400 -0.023 0.000 2.487 158 D HA 0.222 4.865 4.640 0.006 0.000 0.262 158 D C -0.626 175.657 176.300 -0.029 0.000 1.130 158 D CA -0.323 53.637 54.000 -0.067 0.000 1.038 158 D CB 1.178 41.923 40.800 -0.092 0.000 1.142 158 D HN 0.551 nan 8.370 nan 0.000 0.575 159 E N 0.649 120.796 120.200 -0.088 0.000 2.493 159 E HA 0.080 4.433 4.350 0.006 0.000 0.255 159 E C -2.010 174.620 176.600 0.051 0.000 0.999 159 E CA -0.942 55.434 56.400 -0.041 0.000 0.934 159 E CB 0.508 30.192 29.700 -0.027 0.000 0.940 159 E HN 0.150 nan 8.360 nan 0.000 0.473 160 P HA -0.002 nan 4.420 nan 0.000 0.271 160 P C 0.065 177.412 177.300 0.078 0.000 1.233 160 P CA -0.108 63.059 63.100 0.112 0.000 0.764 160 P CB 0.462 32.252 31.700 0.151 0.000 0.825 161 L N 1.511 122.765 121.223 0.052 0.000 2.721 161 L HA -0.079 4.265 4.340 0.006 0.000 0.241 161 L C 1.492 178.385 176.870 0.038 0.000 1.168 161 L CA 1.215 56.076 54.840 0.035 0.000 0.866 161 L CB -1.396 40.677 42.059 0.022 0.000 0.996 161 L HN 0.305 nan 8.230 nan 0.000 0.451 162 S N -0.688 115.044 115.700 0.054 0.000 2.280 162 S HA 0.030 4.503 4.470 0.006 0.000 0.204 162 S C 1.154 175.786 174.600 0.053 0.000 1.402 162 S CA 0.240 58.471 58.200 0.051 0.000 1.162 162 S CB 0.349 63.585 63.200 0.061 0.000 0.673 162 S HN 0.451 nan 8.310 nan 0.000 0.428 163 N N -0.986 117.751 118.700 0.061 0.000 2.927 163 N HA 0.444 5.188 4.740 0.006 0.000 0.156 163 N C 0.543 176.116 175.510 0.105 0.000 1.474 163 N CA -0.099 52.994 53.050 0.071 0.000 1.124 163 N CB 0.285 38.800 38.487 0.047 0.000 1.132 163 N HN 0.269 nan 8.380 nan 0.000 0.444 164 L N 0.154 121.426 121.223 0.082 0.000 3.188 164 L HA 0.056 4.400 4.340 0.006 0.000 0.327 164 L C 0.310 177.208 176.870 0.046 0.000 1.009 164 L CA 0.329 55.214 54.840 0.075 0.000 1.373 164 L CB 0.223 42.328 42.059 0.078 0.000 2.331 164 L HN 0.304 nan 8.230 nan 0.000 0.594 165 D N 0.906 121.329 120.400 0.038 0.000 2.367 165 D HA 0.040 4.684 4.640 0.006 0.000 0.207 165 D C 0.761 177.076 176.300 0.024 0.000 1.034 165 D CA 0.147 54.161 54.000 0.025 0.000 0.861 165 D CB 0.432 41.243 40.800 0.018 0.000 0.943 165 D HN 0.102 nan 8.370 nan 0.000 0.515 166 A N 1.015 123.854 122.820 0.031 0.000 2.526 166 A HA 0.412 4.735 4.320 0.006 0.000 0.267 166 A C 1.765 179.366 177.584 0.028 0.000 1.095 166 A CA 0.449 52.503 52.037 0.029 0.000 0.775 166 A CB 0.172 19.192 19.000 0.034 0.000 1.036 166 A HN 0.287 nan 8.150 nan 0.000 0.510 167 A N 2.946 125.779 122.820 0.021 0.000 1.971 167 A HA -0.220 4.104 4.320 0.006 0.000 0.222 167 A C 1.943 179.540 177.584 0.022 0.000 1.182 167 A CA 2.099 54.147 52.037 0.018 0.000 0.649 167 A CB -0.513 18.495 19.000 0.014 0.000 0.818 167 A HN 1.237 nan 8.150 nan 0.000 0.458 168 L N -0.673 120.566 121.223 0.025 0.000 2.131 168 L HA -0.066 4.278 4.340 0.006 0.000 0.210 168 L C 2.403 179.296 176.870 0.039 0.000 1.092 168 L CA 2.321 57.179 54.840 0.029 0.000 0.759 168 L CB -0.482 41.595 42.059 0.030 0.000 0.903 168 L HN 0.507 nan 8.230 nan 0.000 0.435 169 R N -1.684 118.843 120.500 0.046 0.000 2.161 169 R HA -0.022 4.321 4.340 0.006 0.000 0.213 169 R C 1.891 178.220 176.300 0.049 0.000 1.055 169 R CA 0.983 57.120 56.100 0.062 0.000 0.996 169 R CB 0.017 30.363 30.300 0.078 0.000 0.901 169 R HN 0.293 nan 8.270 nan 0.000 0.456 170 V N 1.106 121.041 119.914 0.034 0.000 2.453 170 V HA -0.192 3.932 4.120 0.006 0.000 0.247 170 V C 2.182 178.285 176.094 0.015 0.000 1.048 170 V CA 1.339 63.652 62.300 0.022 0.000 1.049 170 V CB -0.361 31.472 31.823 0.016 0.000 0.672 170 V HN 0.329 nan 8.190 nan 0.000 0.457 171 Q N -0.613 119.197 119.800 0.017 0.000 1.993 171 Q HA -0.211 4.132 4.340 0.006 0.000 0.202 171 Q C 2.212 178.217 176.000 0.008 0.000 0.984 171 Q CA 1.920 57.730 55.803 0.012 0.000 0.837 171 Q CB -0.712 28.036 28.738 0.016 0.000 0.902 171 Q HN 0.573 nan 8.270 nan 0.000 0.423 172 M N 0.971 120.582 119.600 0.018 0.000 2.113 172 M HA -0.246 4.237 4.480 0.006 0.000 0.255 172 M C 2.150 178.434 176.300 -0.027 0.000 1.073 172 M CA 1.889 57.198 55.300 0.015 0.000 1.091 172 M CB -0.346 32.284 32.600 0.050 0.000 1.309 172 M HN 0.106 nan 8.290 nan 0.000 0.407 173 R N -0.286 120.199 120.500 -0.026 0.000 2.103 173 R HA -0.163 4.181 4.340 0.006 0.000 0.242 173 R C 2.112 178.388 176.300 -0.041 0.000 1.142 173 R CA 2.229 58.294 56.100 -0.058 0.000 0.960 173 R CB -0.522 29.768 30.300 -0.016 0.000 0.858 173 R HN 0.554 nan 8.270 nan 0.000 0.439 174 I N 0.052 120.610 120.570 -0.020 0.000 2.252 174 I HA -0.194 3.980 4.170 0.006 0.000 0.245 174 I C 2.279 178.379 176.117 -0.028 0.000 1.102 174 I CA 1.024 62.315 61.300 -0.015 0.000 1.385 174 I CB -0.249 37.746 38.000 -0.008 0.000 1.064 174 I HN 0.185 nan 8.210 nan 0.000 0.414 175 E N 1.578 121.757 120.200 -0.035 0.000 2.072 175 E HA -0.161 4.193 4.350 0.006 0.000 0.191 175 E C 2.092 178.635 176.600 -0.095 0.000 0.985 175 E CA 1.321 57.691 56.400 -0.050 0.000 0.801 175 E CB -0.196 29.485 29.700 -0.031 0.000 0.750 175 E HN 0.399 nan 8.360 nan 0.000 0.452 176 I N 0.516 121.021 120.570 -0.108 0.000 2.118 176 I HA -0.354 3.819 4.170 0.006 0.000 0.241 176 I C 2.371 178.380 176.117 -0.180 0.000 1.070 176 I CA 1.699 62.889 61.300 -0.182 0.000 1.327 176 I CB -0.627 37.258 38.000 -0.193 0.000 1.034 176 I HN 0.175 nan 8.210 nan 0.000 0.405 177 S N 0.715 116.389 115.700 -0.043 0.000 2.383 177 S HA -0.219 4.254 4.470 0.006 0.000 0.227 177 S C 2.075 176.673 174.600 -0.003 0.000 1.026 177 S CA 0.939 59.167 58.200 0.046 0.000 0.981 177 S CB -0.551 62.705 63.200 0.093 0.000 0.818 177 S HN 0.388 nan 8.310 nan 0.000 0.472 178 R N 0.613 121.088 120.500 -0.041 0.000 2.073 178 R HA -0.034 4.310 4.340 0.006 0.000 0.234 178 R C 2.366 178.612 176.300 -0.091 0.000 1.134 178 R CA 1.480 57.548 56.100 -0.053 0.000 0.952 178 R CB -0.562 29.709 30.300 -0.049 0.000 0.850 178 R HN 0.429 nan 8.270 nan 0.000 0.433 179 L N 0.665 121.804 121.223 -0.140 0.000 2.079 179 L HA -0.220 4.123 4.340 0.006 0.000 0.210 179 L C 2.278 179.031 176.870 -0.195 0.000 1.081 179 L CA 1.997 56.712 54.840 -0.207 0.000 0.752 179 L CB -0.786 41.069 42.059 -0.341 0.000 0.896 179 L HN 0.327 nan 8.230 nan 0.000 0.433 180 H N -0.258 118.625 119.070 -0.312 0.000 2.299 180 H HA -0.126 4.433 4.556 0.006 0.000 0.302 180 H C 0.879 176.116 175.328 -0.151 0.000 1.078 180 H CA 0.998 56.871 56.048 -0.292 0.000 1.323 180 H CB 0.275 29.830 29.762 -0.345 0.000 1.381 180 H HN 0.162 nan 8.280 nan 0.000 0.498 181 K N 0.304 120.604 120.400 -0.167 0.000 2.155 181 K HA -0.002 4.321 4.320 0.006 0.000 0.240 181 K C 0.298 176.819 176.600 -0.131 0.000 1.193 181 K CA 0.025 56.204 56.287 -0.181 0.000 1.104 181 K CB 0.270 32.718 32.500 -0.087 0.000 1.558 181 K HN 0.245 nan 8.250 nan 0.000 0.313 182 R N 1.706 122.117 120.500 -0.148 0.000 2.380 182 R HA 0.055 4.399 4.340 0.006 0.000 0.030 182 R C 0.152 176.390 176.300 -0.103 0.000 0.818 182 R CA 0.260 56.296 56.100 -0.107 0.000 3.287 182 R CB -0.319 29.921 30.300 -0.099 0.000 0.949 182 R HN 0.417 nan 8.270 nan 0.000 0.552 183 L N 0.206 121.357 121.223 -0.120 0.000 2.609 183 L HA 0.486 4.830 4.340 0.006 0.000 0.230 183 L C 1.130 177.949 176.870 -0.085 0.000 1.087 183 L CA 0.391 55.176 54.840 -0.092 0.000 0.874 183 L CB 0.590 42.592 42.059 -0.095 0.000 1.114 183 L HN 0.572 nan 8.230 nan 0.000 0.488 184 G N 1.577 110.294 108.800 -0.138 0.000 2.212 184 G HA2 -0.323 3.641 3.960 0.006 0.000 0.267 184 G HA3 -0.323 3.641 3.960 0.006 0.000 0.267 184 G C 0.392 175.295 174.900 0.004 0.000 1.002 184 G CA 0.364 45.379 45.100 -0.142 0.000 0.729 184 G HN 0.374 nan 8.290 nan 0.000 0.517 185 R N -0.033 120.484 120.500 0.028 0.000 2.615 185 R HA 0.435 4.778 4.340 0.006 0.000 0.270 185 R C 0.466 176.828 176.300 0.103 0.000 1.081 185 R CA -0.074 56.062 56.100 0.059 0.000 1.154 185 R CB 0.343 30.662 30.300 0.032 0.000 1.063 185 R HN 0.152 nan 8.270 nan 0.000 0.519 186 T N 3.092 117.707 114.554 0.102 0.000 2.867 186 T HA 0.115 4.468 4.350 0.006 0.000 0.297 186 T C 0.274 175.025 174.700 0.086 0.000 0.989 186 T CA 0.575 62.737 62.100 0.104 0.000 1.159 186 T CB 0.168 69.097 68.868 0.101 0.000 0.928 186 T HN 0.299 nan 8.240 nan 0.000 0.538 187 M N 3.267 122.894 119.600 0.044 0.000 2.572 187 M HA 0.588 5.071 4.480 0.006 0.000 0.299 187 M C -0.914 175.463 176.300 0.129 0.000 1.205 187 M CA -0.751 54.580 55.300 0.052 0.000 0.876 187 M CB 2.500 34.940 32.600 -0.267 0.000 1.728 187 M HN 0.412 nan 8.290 nan 0.000 0.458 188 I N 1.749 122.387 120.570 0.114 0.000 2.497 188 I HA 0.331 4.505 4.170 0.006 0.000 0.284 188 I C -1.733 174.417 176.117 0.055 0.000 1.060 188 I CA -0.676 60.611 61.300 -0.022 0.000 1.071 188 I CB 1.687 39.524 38.000 -0.271 0.000 1.216 188 I HN 0.577 nan 8.210 nan 0.000 0.442 189 Y N 6.980 127.273 120.300 -0.012 0.000 2.487 189 Y HA 0.755 5.309 4.550 0.006 0.000 0.337 189 Y C -1.060 174.795 175.900 -0.074 0.000 1.076 189 Y CA -0.853 57.265 58.100 0.031 0.000 1.115 189 Y CB 1.744 40.346 38.460 0.236 0.000 1.235 189 Y HN 0.211 nan 8.280 nan 0.000 0.468 190 V N 4.427 123.927 119.914 -0.690 0.000 2.604 190 V HA 0.693 4.817 4.120 0.006 0.000 0.305 190 V C -0.413 175.250 176.094 -0.718 0.000 1.043 190 V CA -0.479 61.532 62.300 -0.480 0.000 0.888 190 V CB 1.646 33.352 31.823 -0.194 0.000 0.995 190 V HN 0.902 nan 8.190 nan 0.000 0.429 191 T N 1.153 115.502 114.554 -0.342 0.000 2.802 191 T HA 0.375 4.728 4.350 0.006 0.000 0.311 191 T C 0.061 174.764 174.700 0.006 0.000 1.405 191 T CA -0.245 61.741 62.100 -0.190 0.000 1.016 191 T CB 1.639 70.401 68.868 -0.177 0.000 1.352 191 T HN 0.944 nan 8.240 nan 0.000 0.498 192 H N 0.795 119.883 119.070 0.030 0.000 2.652 192 H HA 0.290 4.850 4.556 0.005 0.000 0.274 192 H C -0.221 175.181 175.328 0.124 0.000 1.021 192 H CA -0.123 55.992 56.048 0.112 0.000 1.187 192 H CB 0.269 30.078 29.762 0.079 0.000 1.505 192 H HN 0.494 nan 8.280 nan 0.000 0.530 193 D N 1.960 121.959 120.400 -0.667 0.000 2.317 193 D HA -0.022 4.621 4.640 0.006 0.000 0.234 193 D C 1.553 177.731 176.300 -0.202 0.000 1.112 193 D CA -0.412 53.281 54.000 -0.512 0.000 0.840 193 D CB 1.401 41.919 40.800 -0.469 0.000 1.078 193 D HN 0.158 nan 8.370 nan 0.000 0.486 194 Q N 3.414 123.075 119.800 -0.232 0.000 2.152 194 Q HA -0.156 4.188 4.340 0.006 0.000 0.206 194 Q C 1.098 177.038 176.000 -0.101 0.000 0.985 194 Q CA 1.654 57.359 55.803 -0.164 0.000 0.863 194 Q CB 0.018 28.512 28.738 -0.408 0.000 0.904 194 Q HN 0.514 nan 8.270 nan 0.000 0.422 195 V N 1.188 121.028 119.914 -0.122 0.000 2.358 195 V HA -0.225 3.899 4.120 0.006 0.000 0.246 195 V C 2.356 178.419 176.094 -0.053 0.000 1.047 195 V CA 2.124 64.373 62.300 -0.085 0.000 1.035 195 V CB -0.659 31.113 31.823 -0.084 0.000 0.658 195 V HN 0.420 nan 8.190 nan 0.000 0.452 196 E N 0.078 120.255 120.200 -0.039 0.000 2.058 196 E HA -0.253 4.100 4.350 0.006 0.000 0.194 196 E C 2.284 178.890 176.600 0.010 0.000 0.997 196 E CA 1.495 57.902 56.400 0.012 0.000 0.801 196 E CB -0.286 29.455 29.700 0.068 0.000 0.746 196 E HN 0.573 nan 8.360 nan 0.000 0.450 197 A N 0.984 123.810 122.820 0.010 0.000 1.851 197 A HA -0.235 4.089 4.320 0.006 0.000 0.216 197 A C 2.155 179.716 177.584 -0.040 0.000 1.195 197 A CA 1.961 53.997 52.037 -0.001 0.000 0.622 197 A CB -0.538 18.489 19.000 0.046 0.000 0.831 197 A HN 0.268 nan 8.150 nan 0.000 0.444 198 M N -0.105 119.477 119.600 -0.030 0.000 2.346 198 M HA -0.110 4.373 4.480 0.006 0.000 0.263 198 M C 1.981 178.247 176.300 -0.058 0.000 1.064 198 M CA 1.881 57.154 55.300 -0.045 0.000 1.083 198 M CB -1.775 30.790 32.600 -0.060 0.000 1.399 198 M HN 0.501 nan 8.290 nan 0.000 0.435 199 T N 0.638 115.159 114.554 -0.055 0.000 2.894 199 T HA 0.082 4.436 4.350 0.006 0.000 0.258 199 T C 1.983 176.652 174.700 -0.051 0.000 1.043 199 T CA 0.855 62.928 62.100 -0.045 0.000 1.141 199 T CB 0.015 68.864 68.868 -0.031 0.000 0.873 199 T HN 0.334 nan 8.240 nan 0.000 0.449 200 L N 0.325 121.485 121.223 -0.105 0.000 2.357 200 L HA 0.431 4.774 4.340 0.006 0.000 0.211 200 L C 1.464 178.071 176.870 -0.438 0.000 1.075 200 L CA -0.270 54.465 54.840 -0.176 0.000 0.830 200 L CB -0.492 41.418 42.059 -0.249 0.000 0.996 200 L HN 0.082 nan 8.230 nan 0.000 0.467 201 A N 0.352 122.907 122.820 -0.441 0.000 2.466 201 A HA 0.030 4.353 4.320 0.006 0.000 0.238 201 A C 0.495 177.982 177.584 -0.162 0.000 1.074 201 A CA 0.016 51.791 52.037 -0.435 0.000 0.774 201 A CB 0.226 19.092 19.000 -0.223 0.000 1.015 201 A HN 0.163 nan 8.150 nan 0.000 0.498 202 D N -0.451 119.895 120.400 -0.089 0.000 2.379 202 D HA 0.140 4.784 4.640 0.006 0.000 0.218 202 D C 0.322 176.659 176.300 0.061 0.000 1.006 202 D CA 1.034 55.069 54.000 0.058 0.000 0.893 202 D CB 0.383 41.275 40.800 0.152 0.000 1.019 202 D HN 0.598 nan 8.370 nan 0.000 0.503 203 K N 0.449 120.868 120.400 0.032 0.000 2.543 203 K HA 0.439 4.763 4.320 0.006 0.000 0.255 203 K C -1.739 174.887 176.600 0.044 0.000 0.934 203 K CA -0.470 55.854 56.287 0.060 0.000 0.810 203 K CB 1.849 34.404 32.500 0.092 0.000 1.315 203 K HN -0.197 nan 8.250 nan 0.000 0.433 204 I N 3.541 124.151 120.570 0.067 0.000 2.509 204 I HA 0.340 4.514 4.170 0.006 0.000 0.293 204 I C -0.744 175.436 176.117 0.104 0.000 1.020 204 I CA -1.260 60.089 61.300 0.082 0.000 1.088 204 I CB 2.113 40.156 38.000 0.072 0.000 1.267 204 I HN 0.370 nan 8.210 nan 0.000 0.430 205 V N 7.584 127.579 119.914 0.135 0.000 2.349 205 V HA 0.426 4.549 4.120 0.006 0.000 0.284 205 V C -0.489 175.608 176.094 0.005 0.000 1.014 205 V CA -0.371 61.967 62.300 0.063 0.000 0.826 205 V CB 1.562 33.401 31.823 0.026 0.000 1.009 205 V HN 0.437 nan 8.190 nan 0.000 0.431 206 V N 8.150 128.056 119.914 -0.013 0.000 2.508 206 V HA 0.350 4.473 4.120 0.006 0.000 0.281 206 V C 0.315 176.338 176.094 -0.118 0.000 1.041 206 V CA 0.056 62.313 62.300 -0.072 0.000 1.016 206 V CB 1.021 32.822 31.823 -0.036 0.000 0.984 206 V HN 0.782 nan 8.190 nan 0.000 0.478 207 L N 4.434 125.557 121.223 -0.168 0.000 2.346 207 L HA 0.700 5.044 4.340 0.006 0.000 0.274 207 L C -0.784 175.947 176.870 -0.232 0.000 1.007 207 L CA -0.416 54.305 54.840 -0.198 0.000 0.818 207 L CB 2.053 43.988 42.059 -0.207 0.000 1.284 207 L HN 0.627 nan 8.230 nan 0.000 0.424 208 D N 2.116 122.329 120.400 -0.311 0.000 2.890 208 D HA 0.514 5.157 4.640 0.006 0.000 0.233 208 D C -0.012 176.083 176.300 -0.341 0.000 1.306 208 D CA 0.161 53.880 54.000 -0.468 0.000 0.929 208 D CB 1.788 41.959 40.800 -1.047 0.000 1.512 208 D HN 0.754 nan 8.370 nan 0.000 0.568 209 A N 2.899 125.566 122.820 -0.255 0.000 2.783 209 A HA 0.127 4.450 4.320 0.006 0.000 0.292 209 A C 1.646 179.133 177.584 -0.162 0.000 1.495 209 A CA 1.941 53.867 52.037 -0.186 0.000 0.787 209 A CB -2.078 16.807 19.000 -0.193 0.000 1.017 209 A HN 1.959 nan 8.150 nan 0.000 0.516 210 G N -2.401 106.302 108.800 -0.162 0.000 2.205 210 G HA2 -0.309 3.654 3.960 0.006 0.000 0.261 210 G HA3 -0.309 3.654 3.960 0.006 0.000 0.261 210 G C 0.312 175.120 174.900 -0.153 0.000 0.980 210 G CA 1.116 46.128 45.100 -0.147 0.000 0.632 210 G HN 1.245 nan 8.290 nan 0.000 0.533 211 R N -0.774 119.625 120.500 -0.169 0.000 2.700 211 R HA 0.663 5.006 4.340 0.006 0.000 0.253 211 R C -0.355 175.842 176.300 -0.172 0.000 1.091 211 R CA -0.744 55.264 56.100 -0.154 0.000 1.104 211 R CB 1.483 31.698 30.300 -0.141 0.000 1.202 211 R HN 0.060 nan 8.270 nan 0.000 0.532 212 V N 1.973 121.802 119.914 -0.141 0.000 2.348 212 V HA 0.132 4.256 4.120 0.006 0.000 0.270 212 V C 0.948 176.984 176.094 -0.097 0.000 1.037 212 V CA 0.109 62.331 62.300 -0.131 0.000 0.872 212 V CB 0.842 32.601 31.823 -0.107 0.000 1.002 212 V HN 1.003 nan 8.190 nan 0.000 0.464 213 A N 4.280 127.043 122.820 -0.095 0.000 1.898 213 A HA 0.017 4.340 4.320 0.006 0.000 0.216 213 A C 0.900 178.497 177.584 0.022 0.000 1.181 213 A CA 1.225 53.241 52.037 -0.036 0.000 0.620 213 A CB 0.061 19.085 19.000 0.040 0.000 0.819 213 A HN 0.778 nan 8.150 nan 0.000 0.442 214 Q N -2.755 117.058 119.800 0.023 0.000 2.776 214 Q HA 0.510 4.853 4.340 0.006 0.000 0.289 214 Q C -2.399 173.627 176.000 0.044 0.000 0.912 214 Q CA -0.546 55.287 55.803 0.050 0.000 0.789 214 Q CB 1.663 30.458 28.738 0.095 0.000 1.498 214 Q HN 0.177 nan 8.270 nan 0.000 0.408 215 V N 1.036 120.984 119.914 0.058 0.000 2.760 215 V HA 0.990 5.113 4.120 0.006 0.000 0.309 215 V C 0.001 176.146 176.094 0.085 0.000 1.077 215 V CA 0.276 62.614 62.300 0.062 0.000 0.910 215 V CB 1.539 33.389 31.823 0.045 0.000 1.008 215 V HN 0.991 nan 8.190 nan 0.000 0.424 216 G N 3.142 111.999 108.800 0.095 0.000 2.315 216 G HA2 0.320 4.284 3.960 0.006 0.000 0.294 216 G HA3 0.320 4.284 3.960 0.006 0.000 0.294 216 G C -1.564 173.400 174.900 0.107 0.000 1.300 216 G CA -1.041 44.124 45.100 0.109 0.000 0.843 216 G HN 0.573 nan 8.290 nan 0.000 0.527 217 K N 0.703 121.172 120.400 0.116 0.000 2.276 217 K HA 0.273 4.597 4.320 0.006 0.000 0.259 217 K C -1.563 175.098 176.600 0.102 0.000 1.001 217 K CA -1.124 55.225 56.287 0.102 0.000 0.927 217 K CB 1.259 33.825 32.500 0.111 0.000 0.969 217 K HN 0.082 nan 8.250 nan 0.000 0.490 218 P HA -0.187 nan 4.420 nan 0.000 0.216 218 P C 1.005 178.350 177.300 0.075 0.000 1.153 218 P CA 0.936 64.069 63.100 0.056 0.000 0.858 218 P CB 0.178 31.882 31.700 0.007 0.000 0.789 219 L N -0.199 121.070 121.223 0.077 0.000 2.191 219 L HA -0.148 4.195 4.340 0.006 0.000 0.212 219 L C 2.103 179.096 176.870 0.204 0.000 1.103 219 L CA 1.765 56.665 54.840 0.100 0.000 0.769 219 L CB -1.354 40.786 42.059 0.135 0.000 0.908 219 L HN 0.044 nan 8.230 nan 0.000 0.438 220 E N -0.986 119.352 120.200 0.229 0.000 2.107 220 E HA -0.170 4.184 4.350 0.006 0.000 0.191 220 E C 2.229 179.004 176.600 0.292 0.000 0.982 220 E CA 0.857 57.447 56.400 0.317 0.000 0.809 220 E CB -0.156 29.697 29.700 0.254 0.000 0.756 220 E HN 0.452 nan 8.360 nan 0.000 0.459 221 L N 0.045 121.395 121.223 0.213 0.000 2.156 221 L HA -0.145 4.198 4.340 0.006 0.000 0.208 221 L C 2.529 179.505 176.870 0.177 0.000 1.095 221 L CA 0.973 55.929 54.840 0.193 0.000 0.770 221 L CB -0.423 41.732 42.059 0.161 0.000 0.914 221 L HN 0.172 nan 8.230 nan 0.000 0.439 222 Y N 0.040 120.339 120.300 -0.003 0.000 2.184 222 Y HA -0.191 4.362 4.550 0.005 0.000 0.290 222 Y C 2.762 178.604 175.900 -0.096 0.000 1.129 222 Y CA 1.596 59.634 58.100 -0.103 0.000 1.144 222 Y CB -0.085 38.233 38.460 -0.238 0.000 0.995 222 Y HN 0.148 nan 8.280 nan 0.000 0.513 223 H N -1.964 117.076 119.070 -0.050 0.000 2.525 223 H HA 0.075 4.635 4.556 0.005 0.000 0.275 223 H C -0.175 174.811 175.328 -0.570 0.000 0.984 223 H CA 0.950 56.754 56.048 -0.408 0.000 1.264 223 H CB 0.026 29.411 29.762 -0.630 0.000 1.432 223 H HN 0.361 nan 8.280 nan 0.000 0.549 224 Y N 0.674 121.150 120.300 0.293 0.000 2.517 224 Y HA 0.256 4.810 4.550 0.006 0.000 0.330 224 Y C -2.259 173.779 175.900 0.229 0.000 0.917 224 Y CA -3.074 55.172 58.100 0.244 0.000 1.131 224 Y CB 0.368 38.936 38.460 0.181 0.000 1.175 224 Y HN 0.006 nan 8.280 nan 0.000 0.620 225 P HA -0.054 nan 4.420 nan 0.000 0.263 225 P C 0.693 178.188 177.300 0.326 0.000 1.175 225 P CA 0.652 63.925 63.100 0.289 0.000 0.761 225 P CB 1.575 33.424 31.700 0.249 0.000 0.794 226 A N 3.024 125.998 122.820 0.256 0.000 1.968 226 A HA -0.049 4.275 4.320 0.006 0.000 0.217 226 A C 0.775 178.516 177.584 0.261 0.000 1.169 226 A CA 1.637 53.807 52.037 0.223 0.000 0.638 226 A CB -0.550 18.545 19.000 0.158 0.000 0.812 226 A HN 0.725 nan 8.150 nan 0.000 0.446 227 D N -4.214 116.351 120.400 0.276 0.000 2.664 227 D HA 0.275 4.918 4.640 0.006 0.000 0.292 227 D C 0.563 176.929 176.300 0.111 0.000 1.214 227 D CA -0.724 53.437 54.000 0.267 0.000 0.932 227 D CB 0.327 41.222 40.800 0.158 0.000 1.420 227 D HN -0.117 nan 8.370 nan 0.000 0.471 228 R N -0.960 119.427 120.500 -0.188 0.000 2.083 228 R HA -0.106 4.237 4.340 0.006 0.000 0.237 228 R C 1.996 178.137 176.300 -0.264 0.000 1.137 228 R CA 1.493 57.214 56.100 -0.631 0.000 0.951 228 R CB -0.543 29.369 30.300 -0.646 0.000 0.851 228 R HN 0.436 nan 8.270 nan 0.000 0.434 229 F N 0.678 120.514 119.950 -0.191 0.000 2.043 229 F HA -0.281 4.249 4.527 0.006 0.000 0.297 229 F C 2.013 177.815 175.800 0.003 0.000 1.121 229 F CA 1.910 59.855 58.000 -0.092 0.000 1.199 229 F CB -0.612 38.338 39.000 -0.084 0.000 0.968 229 F HN -0.193 nan 8.300 nan 0.000 0.478 230 V N 0.672 120.632 119.914 0.077 0.000 2.343 230 V HA -0.311 3.812 4.120 0.006 0.000 0.247 230 V C 2.763 178.868 176.094 0.018 0.000 1.051 230 V CA 1.738 64.061 62.300 0.039 0.000 1.036 230 V CB -1.760 30.156 31.823 0.155 0.000 0.654 230 V HN 0.539 nan 8.190 nan 0.000 0.451 231 A N 0.482 123.317 122.820 0.026 0.000 1.948 231 A HA -0.159 4.165 4.320 0.006 0.000 0.220 231 A C 2.165 179.755 177.584 0.010 0.000 1.177 231 A CA 2.162 54.216 52.037 0.028 0.000 0.636 231 A CB -0.875 18.157 19.000 0.053 0.000 0.815 231 A HN 0.615 nan 8.150 nan 0.000 0.449 232 G N -3.385 105.421 108.800 0.009 0.000 3.277 232 G HA2 0.296 4.259 3.960 0.006 0.000 0.243 232 G HA3 0.296 4.259 3.960 0.006 0.000 0.243 232 G C 0.855 175.699 174.900 -0.093 0.000 1.107 232 G CA 0.496 45.606 45.100 0.017 0.000 0.771 232 G HN 0.422 nan 8.290 nan 0.000 0.544 233 F N 0.392 120.167 119.950 -0.291 0.000 2.437 233 F HA 0.459 4.990 4.527 0.006 0.000 0.288 233 F C 0.404 176.106 175.800 -0.162 0.000 1.085 233 F CA -0.282 57.524 58.000 -0.323 0.000 1.430 233 F CB 0.477 39.148 39.000 -0.548 0.000 1.120 233 F HN -0.142 nan 8.300 nan 0.000 0.556 234 I N 1.324 121.892 120.570 -0.004 0.000 2.365 234 I HA 0.527 4.701 4.170 0.006 0.000 0.291 234 I C 0.356 176.454 176.117 -0.030 0.000 1.004 234 I CA -0.584 60.712 61.300 -0.006 0.000 1.311 234 I CB 0.558 38.626 38.000 0.113 0.000 1.401 234 I HN 0.323 nan 8.210 nan 0.000 0.491 235 G N 3.802 112.568 108.800 -0.056 0.000 2.907 235 G HA2 0.226 4.190 3.960 0.006 0.000 0.686 235 G HA3 0.226 4.190 3.960 0.006 0.000 0.686 235 G C -0.687 174.155 174.900 -0.097 0.000 1.115 235 G CA -0.314 44.765 45.100 -0.034 0.000 0.760 235 G HN 0.869 nan 8.290 nan 0.000 0.620 236 S N 2.622 118.270 115.700 -0.087 0.000 2.563 236 S HA 0.772 5.245 4.470 0.006 0.000 0.279 236 S C -2.230 172.325 174.600 -0.075 0.000 1.155 236 S CA -0.218 57.926 58.200 -0.093 0.000 0.928 236 S CB 1.661 64.796 63.200 -0.108 0.000 1.107 236 S HN 1.130 nan 8.310 nan 0.000 0.462 237 P HA 0.151 nan 4.420 nan 0.000 0.267 237 P C -0.401 176.840 177.300 -0.099 0.000 1.200 237 P CA -0.305 62.750 63.100 -0.074 0.000 0.772 237 P CB 0.372 32.034 31.700 -0.063 0.000 0.855 238 K N 2.145 122.486 120.400 -0.100 0.000 2.494 238 K HA 0.002 4.325 4.320 0.006 0.000 0.273 238 K C 0.645 177.140 176.600 -0.175 0.000 0.970 238 K CA -0.205 56.014 56.287 -0.112 0.000 0.963 238 K CB 0.182 32.644 32.500 -0.063 0.000 0.913 238 K HN 0.506 nan 8.250 nan 0.000 0.502 239 M N 3.191 122.642 119.600 -0.248 0.000 2.249 239 M HA -0.054 4.430 4.480 0.006 0.000 0.340 239 M C -0.525 175.379 176.300 -0.661 0.000 1.166 239 M CA 0.645 55.672 55.300 -0.456 0.000 1.115 239 M CB 0.239 32.487 32.600 -0.586 0.000 1.606 239 M HN 0.575 nan 8.290 nan 0.000 0.448 240 N N 3.115 121.491 118.700 -0.539 0.000 2.529 240 N HA 0.343 5.086 4.740 0.006 0.000 0.278 240 N C -1.772 173.347 175.510 -0.651 0.000 1.146 240 N CA -0.115 52.681 53.050 -0.423 0.000 0.980 240 N CB 0.733 39.103 38.487 -0.195 0.000 1.124 240 N HN 0.347 nan 8.380 nan 0.000 0.458 241 F N 2.150 122.106 119.950 0.009 0.000 2.460 241 F HA 0.418 4.949 4.527 0.006 0.000 0.341 241 F C -0.401 175.422 175.800 0.038 0.000 1.130 241 F CA -0.730 57.293 58.000 0.039 0.000 0.962 241 F CB 0.914 39.916 39.000 0.004 0.000 1.171 241 F HN 0.071 nan 8.300 nan 0.000 0.436 242 L N 5.316 126.655 121.223 0.193 0.000 2.346 242 L HA 0.576 4.920 4.340 0.006 0.000 0.276 242 L C -2.484 174.462 176.870 0.127 0.000 1.006 242 L CA -2.194 52.719 54.840 0.122 0.000 0.817 242 L CB 2.083 44.184 42.059 0.070 0.000 1.272 242 L HN 0.292 nan 8.230 nan 0.000 0.421 243 P HA 0.208 nan 4.420 nan 0.000 0.276 243 P C -0.857 176.473 177.300 0.050 0.000 1.235 243 P CA -0.120 63.023 63.100 0.072 0.000 0.772 243 P CB 1.710 33.441 31.700 0.051 0.000 0.871 244 V N 0.169 120.111 119.914 0.046 0.000 3.159 244 V HA 0.664 4.787 4.120 0.006 0.000 0.308 244 V C -0.821 175.277 176.094 0.007 0.000 1.190 244 V CA -1.112 61.200 62.300 0.020 0.000 1.037 244 V CB 2.608 34.440 31.823 0.016 0.000 1.060 244 V HN 0.345 nan 8.190 nan 0.000 0.437 245 K N 1.025 121.416 120.400 -0.015 0.000 2.316 245 K HA 0.739 5.063 4.320 0.006 0.000 0.251 245 K C -1.315 175.256 176.600 -0.048 0.000 0.934 245 K CA -0.804 55.470 56.287 -0.023 0.000 0.802 245 K CB 2.420 34.906 32.500 -0.024 0.000 1.171 245 K HN 0.692 nan 8.250 nan 0.000 0.426 246 V N 2.951 122.839 119.914 -0.044 0.000 2.508 246 V HA 0.024 4.147 4.120 0.006 0.000 0.281 246 V C 1.292 177.334 176.094 -0.085 0.000 1.041 246 V CA 0.387 62.645 62.300 -0.069 0.000 1.016 246 V CB 1.023 32.821 31.823 -0.042 0.000 0.984 246 V HN 1.053 nan 8.190 nan 0.000 0.478 247 T N 1.035 115.504 114.554 -0.142 0.000 2.975 247 T HA 0.654 5.008 4.350 0.006 0.000 0.257 247 T C 0.282 174.894 174.700 -0.146 0.000 1.003 247 T CA 0.478 62.496 62.100 -0.138 0.000 0.932 247 T CB 0.566 69.336 68.868 -0.163 0.000 1.087 247 T HN 1.016 nan 8.240 nan 0.000 0.512 248 A N 0.020 122.723 122.820 -0.195 0.000 2.536 248 A HA 0.753 5.077 4.320 0.006 0.000 0.293 248 A C -1.184 176.392 177.584 -0.013 0.000 1.119 248 A CA -0.735 51.233 52.037 -0.115 0.000 0.654 248 A CB 1.270 20.149 19.000 -0.200 0.000 1.291 248 A HN 0.120 nan 8.150 nan 0.000 0.439 249 T N -0.190 114.484 114.554 0.200 0.000 3.395 249 T HA 0.661 5.015 4.350 0.006 0.000 0.330 249 T C -0.276 174.596 174.700 0.287 0.000 1.076 249 T CA 0.435 62.688 62.100 0.255 0.000 1.070 249 T CB 1.230 70.171 68.868 0.122 0.000 1.119 249 T HN 1.826 nan 8.240 nan 0.000 0.462 250 A N 2.615 125.602 122.820 0.278 0.000 2.858 250 A HA 0.929 5.253 4.320 0.006 0.000 0.232 250 A C -0.926 176.684 177.584 0.044 0.000 1.258 250 A CA -0.662 51.419 52.037 0.073 0.000 0.909 250 A CB 0.379 19.288 19.000 -0.152 0.000 1.491 250 A HN 0.634 nan 8.150 nan 0.000 0.472 251 I N 1.606 122.169 120.570 -0.012 0.000 2.347 251 I HA 0.237 4.411 4.170 0.006 0.000 0.294 251 I C -0.507 175.609 176.117 -0.003 0.000 1.090 251 I CA 0.518 61.815 61.300 -0.004 0.000 1.314 251 I CB -0.570 37.419 38.000 -0.019 0.000 1.423 251 I HN 0.520 nan 8.210 nan 0.000 0.503 252 D N 4.693 125.107 120.400 0.024 0.000 2.739 252 D HA -0.191 4.452 4.640 0.006 0.000 0.240 252 D C -0.244 176.084 176.300 0.047 0.000 1.114 252 D CA 0.822 54.839 54.000 0.028 0.000 0.695 252 D CB -0.717 40.087 40.800 0.008 0.000 1.078 252 D HN 0.645 nan 8.370 nan 0.000 0.434 253 Q N -1.007 118.851 119.800 0.096 0.000 2.364 253 Q HA 0.472 4.816 4.340 0.006 0.000 0.257 253 Q C -1.171 175.049 176.000 0.367 0.000 0.956 253 Q CA -0.600 55.317 55.803 0.190 0.000 0.924 253 Q CB 2.607 31.399 28.738 0.090 0.000 1.413 253 Q HN -0.008 nan 8.270 nan 0.000 0.418 254 V N 2.266 122.375 119.914 0.324 0.000 2.555 254 V HA 0.376 4.500 4.120 0.006 0.000 0.302 254 V C -0.453 175.651 176.094 0.018 0.000 1.038 254 V CA -0.639 61.778 62.300 0.194 0.000 0.887 254 V CB 1.959 33.826 31.823 0.073 0.000 0.991 254 V HN 0.683 nan 8.190 nan 0.000 0.434 255 Q N 3.437 122.971 119.800 -0.444 0.000 2.290 255 Q HA 0.683 5.026 4.340 0.006 0.000 0.259 255 Q C -0.909 174.834 176.000 -0.429 0.000 0.941 255 Q CA -0.470 54.823 55.803 -0.851 0.000 0.912 255 Q CB 1.905 29.561 28.738 -1.804 0.000 1.244 255 Q HN 0.771 nan 8.270 nan 0.000 0.441 256 V N 0.524 120.262 119.914 -0.293 0.000 3.019 256 V HA 0.629 4.753 4.120 0.006 0.000 0.317 256 V C -0.828 175.173 176.094 -0.155 0.000 1.094 256 V CA -0.928 61.270 62.300 -0.170 0.000 1.000 256 V CB 1.861 33.632 31.823 -0.088 0.000 1.060 256 V HN 0.915 nan 8.190 nan 0.000 0.443 257 E N 1.836 121.974 120.200 -0.103 0.000 2.158 257 E HA 0.510 4.863 4.350 0.006 0.000 0.271 257 E C -1.157 175.415 176.600 -0.047 0.000 0.911 257 E CA -0.762 55.590 56.400 -0.080 0.000 0.767 257 E CB 1.675 31.332 29.700 -0.071 0.000 1.120 257 E HN 0.776 nan 8.360 nan 0.000 0.405 258 L N 6.678 127.878 121.223 -0.040 0.000 2.397 258 L HA 0.191 4.535 4.340 0.006 0.000 0.271 258 L C -1.187 175.675 176.870 -0.014 0.000 1.148 258 L CA -1.429 53.398 54.840 -0.020 0.000 0.825 258 L CB 0.721 42.768 42.059 -0.020 0.000 1.117 258 L HN 0.552 nan 8.230 nan 0.000 0.456 259 P HA -0.169 nan 4.420 nan 0.000 0.218 259 P C 0.489 177.788 177.300 -0.002 0.000 1.148 259 P CA 1.100 64.200 63.100 0.001 0.000 0.822 259 P CB 0.159 31.865 31.700 0.011 0.000 0.784 260 M N 0.039 119.637 119.600 -0.003 0.000 2.228 260 M HA 0.102 4.585 4.480 0.006 0.000 0.303 260 M C -1.863 174.432 176.300 -0.008 0.000 1.099 260 M CA -1.197 54.100 55.300 -0.005 0.000 1.171 260 M CB -1.510 31.085 32.600 -0.008 0.000 1.412 260 M HN -0.175 nan 8.290 nan 0.000 0.447 261 P HA 0.038 nan 4.420 nan 0.000 0.273 261 P C -0.191 177.102 177.300 -0.011 0.000 1.258 261 P CA 0.320 63.415 63.100 -0.008 0.000 0.802 261 P CB 0.172 31.868 31.700 -0.006 0.000 1.040 262 N N -2.136 116.557 118.700 -0.011 0.000 2.690 262 N HA -0.314 4.429 4.740 0.006 0.000 0.249 262 N C -0.761 174.739 175.510 -0.017 0.000 1.125 262 N CA 1.134 54.176 53.050 -0.013 0.000 0.794 262 N CB -2.072 36.407 38.487 -0.013 0.000 1.152 262 N HN 0.397 nan 8.380 nan 0.000 0.571 263 R N -0.385 120.105 120.500 -0.018 0.000 2.902 263 R HA -0.276 4.068 4.340 0.006 0.000 0.154 263 R C 0.164 176.445 176.300 -0.031 0.000 0.422 263 R CA 1.120 57.206 56.100 -0.024 0.000 0.570 263 R CB -0.866 29.419 30.300 -0.024 0.000 1.534 263 R HN 0.712 nan 8.270 nan 0.000 0.500 264 Q N 2.201 121.983 119.800 -0.031 0.000 2.373 264 Q HA 0.027 4.370 4.340 0.006 0.000 0.255 264 Q C -0.491 175.475 176.000 -0.056 0.000 0.980 264 Q CA 0.114 55.896 55.803 -0.036 0.000 0.882 264 Q CB 0.801 29.522 28.738 -0.028 0.000 1.249 264 Q HN 0.400 nan 8.270 nan 0.000 0.438 265 Q N 1.807 121.565 119.800 -0.070 0.000 2.312 265 Q HA 0.589 4.932 4.340 0.006 0.000 0.263 265 Q C -1.362 174.562 176.000 -0.127 0.000 0.995 265 Q CA -0.798 54.928 55.803 -0.127 0.000 0.853 265 Q CB 2.301 30.938 28.738 -0.168 0.000 1.300 265 Q HN 0.411 nan 8.270 nan 0.000 0.448 266 V N 1.228 121.042 119.914 -0.166 0.000 2.789 266 V HA 0.437 4.560 4.120 0.006 0.000 0.311 266 V C -1.221 174.784 176.094 -0.148 0.000 1.073 266 V CA -1.074 61.171 62.300 -0.092 0.000 0.921 266 V CB 1.581 33.385 31.823 -0.031 0.000 1.009 266 V HN 0.718 nan 8.190 nan 0.000 0.426 267 W N 3.571 124.863 121.300 -0.014 0.000 2.376 267 W HA 0.762 5.426 4.660 0.006 0.000 0.322 267 W C -0.473 176.033 176.519 -0.021 0.000 1.160 267 W CA -0.383 56.953 57.345 -0.014 0.000 1.218 267 W CB 1.205 30.658 29.460 -0.012 0.000 1.205 267 W HN 0.315 nan 8.180 nan 0.000 0.559 268 L N 4.518 125.881 121.223 0.232 0.000 2.362 268 L HA 0.369 4.712 4.340 0.006 0.000 0.275 268 L C -2.119 174.821 176.870 0.116 0.000 0.998 268 L CA -2.298 52.610 54.840 0.113 0.000 0.820 268 L CB 1.928 44.013 42.059 0.042 0.000 1.270 268 L HN 0.134 nan 8.230 nan 0.000 0.415 269 P HA 0.088 nan 4.420 nan 0.000 0.231 269 P C -0.464 176.866 177.300 0.050 0.000 1.756 269 P CA 0.227 63.366 63.100 0.064 0.000 0.990 269 P CB 0.067 31.809 31.700 0.069 0.000 1.973 270 V N 0.877 120.822 119.914 0.052 0.000 2.769 270 V HA 0.129 4.253 4.120 0.006 0.000 0.312 270 V C 1.834 177.948 176.094 0.033 0.000 1.058 270 V CA -0.466 61.851 62.300 0.029 0.000 0.952 270 V CB 1.997 33.823 31.823 0.006 0.000 1.019 270 V HN 0.105 nan 8.190 nan 0.000 0.445 271 E N 2.560 122.772 120.200 0.021 0.000 2.246 271 E HA -0.351 4.003 4.350 0.006 0.000 0.232 271 E C 1.687 178.304 176.600 0.028 0.000 1.087 271 E CA 2.701 59.113 56.400 0.020 0.000 0.964 271 E CB -0.241 29.469 29.700 0.017 0.000 0.827 271 E HN 1.068 nan 8.360 nan 0.000 0.476 272 S N -2.322 113.399 115.700 0.035 0.000 2.450 272 S HA -0.418 4.056 4.470 0.006 0.000 0.248 272 S C 1.231 175.852 174.600 0.036 0.000 1.240 272 S CA 1.820 60.047 58.200 0.045 0.000 1.532 272 S CB -1.683 61.553 63.200 0.061 0.000 1.941 272 S HN 0.481 nan 8.310 nan 0.000 0.623 273 R N 1.037 121.554 120.500 0.028 0.000 2.293 273 R HA -0.166 4.177 4.340 0.006 0.000 0.228 273 R C 0.258 176.573 176.300 0.025 0.000 1.105 273 R CA 2.292 58.406 56.100 0.024 0.000 0.860 273 R CB -0.383 29.930 30.300 0.021 0.000 0.923 273 R HN 0.582 nan 8.270 nan 0.000 0.414 274 D N -1.119 119.297 120.400 0.026 0.000 2.473 274 D HA 0.187 4.830 4.640 0.006 0.000 0.253 274 D C 0.244 176.560 176.300 0.026 0.000 1.233 274 D CA 0.008 54.023 54.000 0.024 0.000 0.908 274 D CB 1.993 42.806 40.800 0.021 0.000 1.170 274 D HN 0.118 nan 8.370 nan 0.000 0.558 275 V N -0.036 119.894 119.914 0.026 0.000 3.058 275 V HA 0.291 4.415 4.120 0.006 0.000 0.233 275 V C -0.091 176.014 176.094 0.019 0.000 1.255 275 V CA 0.076 62.390 62.300 0.024 0.000 1.267 275 V CB 0.164 32.002 31.823 0.025 0.000 1.049 275 V HN 0.446 nan 8.190 nan 0.000 0.486 276 Q N 0.573 120.384 119.800 0.018 0.000 2.979 276 Q HA -0.087 4.256 4.340 0.006 0.000 0.108 276 Q C -0.443 175.560 176.000 0.005 0.000 1.574 276 Q CA 0.695 56.506 55.803 0.013 0.000 0.387 276 Q CB -1.125 27.620 28.738 0.012 0.000 0.612 276 Q HN 0.564 nan 8.270 nan 0.000 0.321 277 V N 1.408 121.324 119.914 0.003 0.000 2.788 277 V HA 0.293 4.417 4.120 0.006 0.000 0.307 277 V C 1.737 177.824 176.094 -0.010 0.000 1.069 277 V CA 2.280 64.574 62.300 -0.010 0.000 1.173 277 V CB 0.812 32.630 31.823 -0.009 0.000 0.925 277 V HN 1.198 nan 8.190 nan 0.000 0.492 278 G N 3.331 112.120 108.800 -0.018 0.000 2.234 278 G HA2 -0.124 3.840 3.960 0.006 0.000 0.235 278 G HA3 -0.124 3.840 3.960 0.006 0.000 0.235 278 G C 0.517 175.412 174.900 -0.008 0.000 0.997 278 G CA 0.155 45.247 45.100 -0.014 0.000 0.623 278 G HN 1.604 nan 8.290 nan 0.000 0.514 279 A N 0.270 123.087 122.820 -0.004 0.000 2.507 279 A HA 0.495 4.819 4.320 0.006 0.000 0.235 279 A C 0.384 177.971 177.584 0.006 0.000 1.070 279 A CA 0.425 52.465 52.037 0.004 0.000 0.768 279 A CB 0.138 19.144 19.000 0.010 0.000 1.011 279 A HN 0.412 nan 8.150 nan 0.000 0.502 280 N N 1.616 120.324 118.700 0.013 0.000 2.422 280 N HA 0.522 5.265 4.740 0.006 0.000 0.266 280 N C -0.461 175.070 175.510 0.034 0.000 1.007 280 N CA 0.191 53.252 53.050 0.019 0.000 0.941 280 N CB 1.151 39.648 38.487 0.017 0.000 1.115 280 N HN 0.626 nan 8.380 nan 0.000 0.492 281 M N -0.331 119.296 119.600 0.045 0.000 2.745 281 M HA 0.384 4.867 4.480 0.006 0.000 0.290 281 M C -0.157 176.210 176.300 0.111 0.000 1.262 281 M CA -0.892 54.454 55.300 0.076 0.000 0.795 281 M CB 1.752 34.393 32.600 0.068 0.000 1.758 281 M HN 0.175 nan 8.290 nan 0.000 0.461 282 S N 1.218 117.031 115.700 0.187 0.000 2.478 282 S HA 0.644 5.117 4.470 0.006 0.000 0.312 282 S C -1.333 173.488 174.600 0.368 0.000 1.094 282 S CA -0.738 57.629 58.200 0.279 0.000 1.081 282 S CB 0.768 64.148 63.200 0.300 0.000 1.007 282 S HN 0.591 nan 8.310 nan 0.000 0.475 283 L N 5.315 126.714 121.223 0.293 0.000 2.272 283 L HA 0.820 5.163 4.340 0.006 0.000 0.289 283 L C 0.269 177.317 176.870 0.298 0.000 1.032 283 L CA -0.329 54.649 54.840 0.230 0.000 0.810 283 L CB 0.795 42.921 42.059 0.111 0.000 1.205 283 L HN 0.754 nan 8.230 nan 0.000 0.422 284 G N 5.049 114.049 108.800 0.333 0.000 2.379 284 G HA2 0.606 4.570 3.960 0.006 0.000 0.327 284 G HA3 0.606 4.570 3.960 0.006 0.000 0.327 284 G C -1.596 173.355 174.900 0.086 0.000 1.145 284 G CA -0.398 44.804 45.100 0.171 0.000 0.905 284 G HN 0.534 nan 8.290 nan 0.000 0.466 285 I N 0.808 121.332 120.570 -0.078 0.000 2.571 285 I HA 0.451 4.624 4.170 0.006 0.000 0.289 285 I C -0.081 175.965 176.117 -0.117 0.000 1.115 285 I CA -0.885 60.411 61.300 -0.006 0.000 1.045 285 I CB 1.782 39.797 38.000 0.024 0.000 1.238 285 I HN 0.514 nan 8.210 nan 0.000 0.424 286 R N 7.366 127.787 120.500 -0.131 0.000 2.539 286 R HA 0.327 4.670 4.340 0.006 0.000 0.275 286 R C -1.782 174.435 176.300 -0.137 0.000 1.077 286 R CA -1.249 54.710 56.100 -0.235 0.000 1.097 286 R CB 0.266 30.309 30.300 -0.428 0.000 1.018 286 R HN 0.409 nan 8.270 nan 0.000 0.483 287 P HA -0.197 nan 4.420 nan 0.000 0.216 287 P C 0.256 177.544 177.300 -0.020 0.000 1.153 287 P CA 1.399 64.478 63.100 -0.035 0.000 0.858 287 P CB 0.291 31.942 31.700 -0.080 0.000 0.789 288 E N -1.908 118.244 120.200 -0.080 0.000 2.204 288 E HA -0.178 4.175 4.350 0.006 0.000 0.195 288 E C 1.628 178.347 176.600 0.199 0.000 0.990 288 E CA 1.080 57.477 56.400 -0.004 0.000 0.821 288 E CB -0.880 28.818 29.700 -0.004 0.000 0.750 288 E HN 0.568 nan 8.360 nan 0.000 0.477 289 H N -0.610 118.503 119.070 0.071 0.000 2.553 289 H HA 0.185 4.744 4.556 0.005 0.000 0.265 289 H C 0.316 175.701 175.328 0.095 0.000 0.964 289 H CA -0.747 55.347 56.048 0.076 0.000 1.156 289 H CB 0.327 30.122 29.762 0.055 0.000 1.411 289 H HN 0.043 nan 8.280 nan 0.000 0.558 290 L N 1.605 122.990 121.223 0.270 0.000 2.476 290 L HA 0.105 4.449 4.340 0.006 0.000 0.264 290 L C -0.130 176.923 176.870 0.305 0.000 1.224 290 L CA 0.116 55.110 54.840 0.255 0.000 0.821 290 L CB 0.711 42.964 42.059 0.322 0.000 1.101 290 L HN 0.105 nan 8.230 nan 0.000 0.488 291 L N 1.831 123.155 121.223 0.169 0.000 2.301 291 L HA 0.402 4.745 4.340 0.006 0.000 0.264 291 L C -1.665 175.241 176.870 0.060 0.000 1.016 291 L CA -1.625 53.301 54.840 0.144 0.000 0.821 291 L CB 1.887 43.982 42.059 0.060 0.000 1.346 291 L HN 0.406 nan 8.230 nan 0.000 0.429 292 P HA -0.148 nan 4.420 nan 0.000 0.250 292 P C 0.852 178.085 177.300 -0.113 0.000 1.239 292 P CA 1.012 64.129 63.100 0.028 0.000 0.756 292 P CB 0.432 32.185 31.700 0.089 0.000 1.013 293 S N -0.430 115.190 115.700 -0.133 0.000 2.378 293 S HA -0.257 4.216 4.470 0.006 0.000 0.240 293 S C 1.257 175.795 174.600 -0.104 0.000 1.229 293 S CA 1.898 60.003 58.200 -0.158 0.000 1.607 293 S CB -2.029 61.007 63.200 -0.274 0.000 2.074 293 S HN 0.199 nan 8.310 nan 0.000 0.620 294 D N 1.076 121.430 120.400 -0.076 0.000 2.203 294 D HA -0.030 4.614 4.640 0.006 0.000 0.199 294 D C 0.781 177.058 176.300 -0.038 0.000 0.997 294 D CA 1.482 55.453 54.000 -0.049 0.000 0.863 294 D CB -0.487 40.299 40.800 -0.024 0.000 0.928 294 D HN 0.603 nan 8.370 nan 0.000 0.458 295 I N 1.074 121.624 120.570 -0.034 0.000 2.436 295 I HA 0.143 4.317 4.170 0.006 0.000 0.289 295 I C 1.389 177.487 176.117 -0.032 0.000 1.083 295 I CA -0.528 60.757 61.300 -0.025 0.000 1.372 295 I CB 0.665 38.656 38.000 -0.016 0.000 1.408 295 I HN -0.147 nan 8.210 nan 0.000 0.516 296 A N 6.300 129.104 122.820 -0.027 0.000 2.934 296 A HA -0.208 4.115 4.320 0.006 0.000 0.186 296 A C 1.371 178.940 177.584 -0.025 0.000 0.968 296 A CA 1.761 53.782 52.037 -0.026 0.000 1.058 296 A CB -0.823 18.167 19.000 -0.018 0.000 0.780 296 A HN 0.979 nan 8.150 nan 0.000 0.567 297 D N -1.803 118.588 120.400 -0.015 0.000 3.630 297 D HA -0.247 4.396 4.640 0.006 0.000 0.154 297 D C 0.125 176.416 176.300 -0.016 0.000 0.923 297 D CA 1.699 55.694 54.000 -0.010 0.000 0.967 297 D CB -1.566 39.230 40.800 -0.007 0.000 0.459 297 D HN 0.806 nan 8.370 nan 0.000 0.425 298 V N 1.119 121.023 119.914 -0.017 0.000 2.432 298 V HA 0.423 4.546 4.120 0.006 0.000 0.271 298 V C 0.607 176.678 176.094 -0.037 0.000 1.046 298 V CA -0.312 61.974 62.300 -0.023 0.000 0.945 298 V CB 0.602 32.415 31.823 -0.017 0.000 0.992 298 V HN 0.286 nan 8.190 nan 0.000 0.471 299 I N 5.946 126.489 120.570 -0.043 0.000 2.406 299 I HA 0.391 4.564 4.170 0.006 0.000 0.290 299 I C -0.909 175.172 176.117 -0.060 0.000 0.999 299 I CA -0.650 60.612 61.300 -0.063 0.000 1.124 299 I CB 1.909 39.866 38.000 -0.071 0.000 1.289 299 I HN 0.373 nan 8.210 nan 0.000 0.441 300 L N 6.756 127.937 121.223 -0.071 0.000 2.317 300 L HA 0.505 4.849 4.340 0.006 0.000 0.281 300 L C -0.173 176.655 176.870 -0.069 0.000 1.024 300 L CA -0.058 54.749 54.840 -0.055 0.000 0.810 300 L CB 1.422 43.456 42.059 -0.043 0.000 1.240 300 L HN 0.541 nan 8.230 nan 0.000 0.427 301 E N 1.169 121.343 120.200 -0.043 0.000 2.340 301 E HA 0.773 5.126 4.350 0.006 0.000 0.273 301 E C -0.891 175.710 176.600 0.002 0.000 0.891 301 E CA -0.540 55.839 56.400 -0.035 0.000 0.757 301 E CB 2.271 31.944 29.700 -0.046 0.000 1.231 301 E HN 0.680 nan 8.360 nan 0.000 0.439 302 G N 1.997 110.815 108.800 0.031 0.000 2.578 302 G HA2 0.189 4.152 3.960 0.006 0.000 0.302 302 G HA3 0.189 4.152 3.960 0.006 0.000 0.302 302 G C -1.519 173.422 174.900 0.069 0.000 1.243 302 G CA -0.672 44.455 45.100 0.044 0.000 0.843 302 G HN 0.506 nan 8.290 nan 0.000 0.486 303 E N -0.096 120.141 120.200 0.062 0.000 2.166 303 E HA 0.522 4.875 4.350 0.006 0.000 0.275 303 E C -0.520 176.118 176.600 0.063 0.000 0.941 303 E CA -0.634 55.803 56.400 0.062 0.000 0.784 303 E CB 1.902 31.627 29.700 0.041 0.000 1.115 303 E HN 0.242 nan 8.360 nan 0.000 0.399 304 V N 5.421 125.369 119.914 0.058 0.000 2.450 304 V HA -0.056 4.068 4.120 0.006 0.000 0.281 304 V C 0.971 177.077 176.094 0.019 0.000 1.019 304 V CA 0.185 62.501 62.300 0.026 0.000 1.062 304 V CB 0.905 32.715 31.823 -0.022 0.000 0.979 304 V HN 0.779 nan 8.190 nan 0.000 0.477 305 Q N 3.668 123.488 119.800 0.034 0.000 2.349 305 Q HA 0.240 4.584 4.340 0.006 0.000 0.209 305 Q C 0.018 176.008 176.000 -0.017 0.000 0.920 305 Q CA 0.671 56.488 55.803 0.023 0.000 0.901 305 Q CB 1.108 29.878 28.738 0.055 0.000 1.021 305 Q HN 0.631 nan 8.270 nan 0.000 0.519 306 V N 0.112 120.006 119.914 -0.033 0.000 3.048 306 V HA 0.474 4.597 4.120 0.006 0.000 0.303 306 V C -0.933 175.095 176.094 -0.111 0.000 1.214 306 V CA -0.886 61.338 62.300 -0.126 0.000 0.984 306 V CB 2.706 34.326 31.823 -0.339 0.000 1.054 306 V HN -0.219 nan 8.190 nan 0.000 0.430 307 V N 2.412 122.256 119.914 -0.116 0.000 2.623 307 V HA 0.524 4.647 4.120 0.006 0.000 0.304 307 V C -0.742 175.297 176.094 -0.091 0.000 1.054 307 V CA -0.519 61.725 62.300 -0.094 0.000 0.882 307 V CB 2.023 33.794 31.823 -0.087 0.000 1.002 307 V HN 0.976 nan 8.190 nan 0.000 0.424 308 E N 3.161 123.315 120.200 -0.076 0.000 2.165 308 E HA 0.498 4.852 4.350 0.006 0.000 0.266 308 E C -1.018 175.552 176.600 -0.049 0.000 0.889 308 E CA -0.709 55.652 56.400 -0.065 0.000 0.756 308 E CB 1.663 31.326 29.700 -0.062 0.000 1.131 308 E HN 0.476 nan 8.360 nan 0.000 0.411 309 Q N 3.325 123.099 119.800 -0.043 0.000 2.398 309 Q HA 0.263 4.606 4.340 0.006 0.000 0.251 309 Q C 0.175 176.157 176.000 -0.031 0.000 0.999 309 Q CA -0.068 55.714 55.803 -0.035 0.000 0.874 309 Q CB 1.187 29.907 28.738 -0.030 0.000 1.215 309 Q HN 0.661 nan 8.270 nan 0.000 0.470 310 L N 0.208 121.413 121.223 -0.031 0.000 2.728 310 L HA 0.225 4.569 4.340 0.006 0.000 0.238 310 L C 1.260 178.115 176.870 -0.024 0.000 1.143 310 L CA 0.346 55.170 54.840 -0.028 0.000 0.937 310 L CB 0.185 42.226 42.059 -0.030 0.000 1.225 310 L HN 0.903 nan 8.230 nan 0.000 0.507 311 G N 1.881 110.668 108.800 -0.022 0.000 4.526 311 G HA2 -0.416 3.547 3.960 0.006 0.000 0.217 311 G HA3 -0.416 3.547 3.960 0.006 0.000 0.217 311 G C 1.036 175.926 174.900 -0.017 0.000 1.428 311 G CA 0.472 45.561 45.100 -0.017 0.000 0.928 311 G HN 0.462 nan 8.290 nan 0.000 0.639 312 N N 2.815 121.503 118.700 -0.020 0.000 2.331 312 N HA 0.055 4.798 4.740 0.006 0.000 0.180 312 N C 0.862 176.357 175.510 -0.025 0.000 1.019 312 N CA 2.064 55.102 53.050 -0.020 0.000 0.881 312 N CB -0.018 38.456 38.487 -0.022 0.000 0.972 312 N HN 0.939 nan 8.380 nan 0.000 0.435 313 E N -1.117 119.064 120.200 -0.032 0.000 2.435 313 E HA 0.475 4.829 4.350 0.006 0.000 0.272 313 E C -1.565 175.006 176.600 -0.048 0.000 1.031 313 E CA -0.970 55.404 56.400 -0.044 0.000 0.872 313 E CB 1.316 30.982 29.700 -0.058 0.000 1.588 313 E HN -0.112 nan 8.360 nan 0.000 0.460 314 T N 0.799 115.313 114.554 -0.067 0.000 2.921 314 T HA 0.338 4.691 4.350 0.006 0.000 0.297 314 T C -1.135 173.514 174.700 -0.084 0.000 1.013 314 T CA -0.782 61.280 62.100 -0.064 0.000 0.990 314 T CB 1.494 70.331 68.868 -0.052 0.000 1.023 314 T HN 0.374 nan 8.240 nan 0.000 0.447 315 Q N 2.703 122.474 119.800 -0.048 0.000 2.333 315 Q HA 0.527 4.871 4.340 0.006 0.000 0.265 315 Q C -0.653 175.381 176.000 0.056 0.000 0.989 315 Q CA -0.929 54.870 55.803 -0.006 0.000 0.842 315 Q CB 1.776 30.537 28.738 0.037 0.000 1.262 315 Q HN 0.483 nan 8.270 nan 0.000 0.451 316 I N 1.817 122.445 120.570 0.097 0.000 2.412 316 I HA 0.334 4.507 4.170 0.006 0.000 0.296 316 I C -0.000 176.266 176.117 0.249 0.000 0.987 316 I CA -0.514 60.847 61.300 0.102 0.000 1.180 316 I CB 1.231 39.216 38.000 -0.025 0.000 1.340 316 I HN 0.569 nan 8.210 nan 0.000 0.455 317 H N 6.145 125.207 119.070 -0.014 0.000 2.595 317 H HA 0.551 5.110 4.556 0.005 0.000 0.313 317 H C -0.554 174.782 175.328 0.013 0.000 1.023 317 H CA -0.533 55.521 56.048 0.010 0.000 1.218 317 H CB 2.063 31.823 29.762 -0.002 0.000 1.403 317 H HN 0.409 nan 8.280 nan 0.000 0.477 318 I N 2.309 122.948 120.570 0.114 0.000 2.525 318 I HA 0.164 4.337 4.170 0.006 0.000 0.301 318 I C 0.059 176.217 176.117 0.068 0.000 0.992 318 I CA -0.670 60.687 61.300 0.094 0.000 1.162 318 I CB 2.149 40.219 38.000 0.116 0.000 1.332 318 I HN 0.434 nan 8.210 nan 0.000 0.458 319 Q N 5.153 124.990 119.800 0.061 0.000 2.394 319 Q HA 0.439 4.783 4.340 0.006 0.000 0.259 319 Q C -1.417 174.605 176.000 0.037 0.000 1.021 319 Q CA -0.848 54.982 55.803 0.045 0.000 0.805 319 Q CB 1.362 30.125 28.738 0.042 0.000 1.226 319 Q HN 0.491 nan 8.270 nan 0.000 0.476 320 I N 6.882 127.470 120.570 0.029 0.000 2.365 320 I HA 0.272 4.446 4.170 0.006 0.000 0.291 320 I C -2.101 174.027 176.117 0.018 0.000 1.004 320 I CA -2.433 58.880 61.300 0.021 0.000 1.311 320 I CB 1.238 39.247 38.000 0.015 0.000 1.401 320 I HN 0.503 nan 8.210 nan 0.000 0.491 321 P HA 0.219 nan 4.420 nan 0.000 0.275 321 P C -0.470 176.836 177.300 0.009 0.000 1.276 321 P CA -0.065 63.042 63.100 0.012 0.000 0.782 321 P CB 0.502 32.208 31.700 0.009 0.000 0.851 322 S N 1.497 117.203 115.700 0.011 0.000 3.350 322 S HA -0.056 4.418 4.470 0.006 0.000 0.271 322 S C -0.139 174.469 174.600 0.014 0.000 1.309 322 S CA -0.222 57.984 58.200 0.010 0.000 0.757 322 S CB -2.899 60.305 63.200 0.006 0.000 0.977 322 S HN 0.439 nan 8.310 nan 0.000 0.709 323 I N 0.266 120.846 120.570 0.017 0.000 2.644 323 I HA 0.461 4.634 4.170 0.006 0.000 0.291 323 I C 1.071 177.202 176.117 0.024 0.000 1.180 323 I CA -1.007 60.307 61.300 0.023 0.000 1.040 323 I CB 1.842 39.857 38.000 0.024 0.000 1.255 323 I HN 0.117 nan 8.210 nan 0.000 0.422 324 R N 3.203 123.719 120.500 0.026 0.000 2.062 324 R HA 0.061 4.404 4.340 0.006 0.000 0.229 324 R C 0.508 176.824 176.300 0.027 0.000 1.128 324 R CA 1.325 57.440 56.100 0.025 0.000 0.960 324 R CB 0.300 30.614 30.300 0.024 0.000 0.855 324 R HN 0.615 nan 8.270 nan 0.000 0.432 325 Q N 1.042 120.861 119.800 0.031 0.000 2.235 325 Q HA 0.167 4.511 4.340 0.006 0.000 0.250 325 Q C -1.004 175.008 176.000 0.021 0.000 0.909 325 Q CA -0.878 54.943 55.803 0.029 0.000 0.910 325 Q CB 1.428 30.187 28.738 0.035 0.000 1.223 325 Q HN 0.229 nan 8.270 nan 0.000 0.432 326 N N 1.797 120.509 118.700 0.020 0.000 2.412 326 N HA -0.027 4.717 4.740 0.006 0.000 0.254 326 N C -0.691 174.801 175.510 -0.030 0.000 1.232 326 N CA 0.180 53.238 53.050 0.013 0.000 0.880 326 N CB 0.355 38.867 38.487 0.041 0.000 1.076 326 N HN 0.367 nan 8.380 nan 0.000 0.458 327 L N 2.976 124.189 121.223 -0.017 0.000 2.349 327 L HA 0.232 4.576 4.340 0.006 0.000 0.275 327 L C -0.557 176.271 176.870 -0.070 0.000 1.115 327 L CA -0.261 54.561 54.840 -0.031 0.000 0.820 327 L CB 1.072 43.134 42.059 0.005 0.000 1.135 327 L HN 0.214 nan 8.230 nan 0.000 0.445 328 V N 5.974 125.818 119.914 -0.116 0.000 2.370 328 V HA 0.283 4.407 4.120 0.006 0.000 0.283 328 V C -0.655 175.456 176.094 0.028 0.000 1.023 328 V CA -0.602 61.594 62.300 -0.174 0.000 0.857 328 V CB 0.990 32.620 31.823 -0.323 0.000 0.985 328 V HN 0.632 nan 8.190 nan 0.000 0.443 329 Y N 5.575 125.845 120.300 -0.050 0.000 2.496 329 Y HA 0.776 5.330 4.550 0.006 0.000 0.331 329 Y C -0.039 175.869 175.900 0.013 0.000 1.140 329 Y CA -1.550 56.559 58.100 0.015 0.000 1.166 329 Y CB 1.478 39.995 38.460 0.095 0.000 1.249 329 Y HN 0.603 nan 8.280 nan 0.000 0.479 330 R N 4.266 124.347 120.500 -0.698 0.000 2.522 330 R HA 0.354 4.698 4.340 0.006 0.000 0.283 330 R C -1.816 174.032 176.300 -0.753 0.000 1.074 330 R CA -0.535 55.235 56.100 -0.549 0.000 0.925 330 R CB 1.498 31.650 30.300 -0.246 0.000 1.205 330 R HN 0.906 nan 8.270 nan 0.000 0.436 331 Q N 2.561 122.057 119.800 -0.507 0.000 2.553 331 Q HA 0.383 4.726 4.340 0.006 0.000 0.293 331 Q C -1.341 174.584 176.000 -0.125 0.000 1.038 331 Q CA -0.828 54.798 55.803 -0.294 0.000 0.777 331 Q CB 2.300 30.910 28.738 -0.213 0.000 1.487 331 Q HN 0.697 nan 8.270 nan 0.000 0.426 332 N N 1.122 119.791 118.700 -0.052 0.000 2.492 332 N HA 0.223 4.966 4.740 0.006 0.000 0.289 332 N C -0.876 174.631 175.510 -0.006 0.000 1.133 332 N CA -0.134 52.900 53.050 -0.026 0.000 0.961 332 N CB 0.956 39.437 38.487 -0.011 0.000 1.186 332 N HN 0.764 nan 8.380 nan 0.000 0.493 333 D N -0.876 119.518 120.400 -0.009 0.000 4.235 333 D HA -0.274 4.370 4.640 0.006 0.000 0.139 333 D C 0.889 177.189 176.300 -0.001 0.000 0.834 333 D CA 2.236 56.235 54.000 -0.001 0.000 1.081 333 D CB -0.755 40.051 40.800 0.009 0.000 0.567 333 D HN 0.218 nan 8.370 nan 0.000 0.575 334 V N -2.759 117.162 119.914 0.012 0.000 2.607 334 V HA 0.468 4.592 4.120 0.006 0.000 0.228 334 V C 1.306 177.412 176.094 0.020 0.000 1.106 334 V CA 0.528 62.835 62.300 0.010 0.000 1.141 334 V CB -0.742 31.090 31.823 0.014 0.000 0.808 334 V HN 1.061 nan 8.190 nan 0.000 0.501 335 V N 2.038 121.980 119.914 0.047 0.000 3.964 335 V HA -0.174 3.949 4.120 0.006 0.000 0.444 335 V C -0.469 175.644 176.094 0.031 0.000 0.680 335 V CA 0.545 62.891 62.300 0.075 0.000 1.854 335 V CB -1.736 30.149 31.823 0.103 0.000 2.264 335 V HN 0.571 nan 8.190 nan 0.000 0.491 336 L N 5.070 126.317 121.223 0.040 0.000 2.295 336 L HA 0.706 5.049 4.340 0.006 0.000 0.288 336 L C 0.013 176.893 176.870 0.016 0.000 1.079 336 L CA -0.239 54.611 54.840 0.017 0.000 0.830 336 L CB 1.065 43.137 42.059 0.023 0.000 1.200 336 L HN 0.436 nan 8.230 nan 0.000 0.438 337 V N 1.592 121.491 119.914 -0.027 0.000 3.007 337 V HA 0.513 4.636 4.120 0.006 0.000 0.311 337 V C -0.411 175.658 176.094 -0.042 0.000 1.120 337 V CA -0.947 61.331 62.300 -0.037 0.000 0.980 337 V CB 2.550 34.281 31.823 -0.153 0.000 1.033 337 V HN 0.494 nan 8.190 nan 0.000 0.429 338 E N 1.156 121.345 120.200 -0.019 0.000 2.202 338 E HA 0.465 4.818 4.350 0.006 0.000 0.272 338 E C -0.464 176.124 176.600 -0.020 0.000 0.951 338 E CA -0.683 55.706 56.400 -0.018 0.000 0.813 338 E CB 2.059 31.758 29.700 -0.003 0.000 1.151 338 E HN 0.708 nan 8.360 nan 0.000 0.398 339 E N -0.179 120.007 120.200 -0.023 0.000 2.438 339 E HA 0.131 4.485 4.350 0.006 0.000 0.261 339 E C 0.918 177.517 176.600 -0.002 0.000 1.103 339 E CA 0.970 57.359 56.400 -0.018 0.000 0.959 339 E CB 0.269 29.957 29.700 -0.021 0.000 0.958 339 E HN 0.792 nan 8.360 nan 0.000 0.447 340 G N 0.832 109.636 108.800 0.006 0.000 2.328 340 G HA2 -0.384 3.579 3.960 0.006 0.000 0.256 340 G HA3 -0.384 3.579 3.960 0.006 0.000 0.256 340 G C 0.455 175.371 174.900 0.026 0.000 1.014 340 G CA 0.311 45.420 45.100 0.015 0.000 0.620 340 G HN 0.825 nan 8.290 nan 0.000 0.530 341 A N 0.315 123.153 122.820 0.030 0.000 2.346 341 A HA 0.669 4.993 4.320 0.006 0.000 0.252 341 A C 0.932 178.563 177.584 0.078 0.000 1.089 341 A CA 1.225 53.292 52.037 0.051 0.000 0.797 341 A CB 0.171 19.206 19.000 0.058 0.000 1.047 341 A HN 1.727 nan 8.150 nan 0.000 0.494 342 T N -1.271 113.337 114.554 0.090 0.000 2.837 342 T HA 0.618 4.971 4.350 0.006 0.000 0.285 342 T C -0.752 174.058 174.700 0.184 0.000 0.984 342 T CA -0.249 61.912 62.100 0.103 0.000 1.049 342 T CB 0.681 69.581 68.868 0.054 0.000 0.947 342 T HN 0.543 nan 8.240 nan 0.000 0.472 343 F N 1.347 121.286 119.950 -0.018 0.000 2.576 343 F HA 0.707 5.234 4.527 0.001 0.000 0.313 343 F C -0.852 174.911 175.800 -0.062 0.000 1.078 343 F CA -1.004 56.975 58.000 -0.034 0.000 0.921 343 F CB 1.862 40.847 39.000 -0.026 0.000 1.232 343 F HN 1.000 nan 8.300 nan 0.000 0.459 344 A N 5.135 127.572 122.820 -0.638 0.000 2.386 344 A HA 0.861 5.185 4.320 0.006 0.000 0.311 344 A C -1.596 175.601 177.584 -0.645 0.000 1.068 344 A CA -0.525 51.236 52.037 -0.460 0.000 0.743 344 A CB 1.052 19.870 19.000 -0.304 0.000 1.258 344 A HN 0.725 nan 8.150 nan 0.000 0.429 345 I N -0.629 119.702 120.570 -0.398 0.000 2.828 345 I HA 0.818 4.992 4.170 0.006 0.000 0.302 345 I C 0.353 176.345 176.117 -0.209 0.000 1.101 345 I CA -0.888 60.179 61.300 -0.388 0.000 1.031 345 I CB 1.677 39.386 38.000 -0.485 0.000 1.231 345 I HN 0.650 nan 8.210 nan 0.000 0.427 346 G N 3.739 112.448 108.800 -0.152 0.000 2.448 346 G HA2 0.573 4.537 3.960 0.006 0.000 0.285 346 G HA3 0.573 4.537 3.960 0.006 0.000 0.285 346 G C -1.028 173.849 174.900 -0.037 0.000 1.176 346 G CA -0.603 44.450 45.100 -0.078 0.000 0.852 346 G HN 0.700 nan 8.290 nan 0.000 0.530 347 L N 3.138 124.345 121.223 -0.026 0.000 2.318 347 L HA 0.469 4.813 4.340 0.006 0.000 0.277 347 L C -2.448 174.417 176.870 -0.008 0.000 1.008 347 L CA -2.135 52.700 54.840 -0.007 0.000 0.846 347 L CB 1.942 43.994 42.059 -0.011 0.000 1.220 347 L HN 0.234 nan 8.230 nan 0.000 0.423 348 P HA 0.393 nan 4.420 nan 0.000 0.292 348 P C -2.309 174.964 177.300 -0.045 0.000 1.326 348 P CA -1.678 61.404 63.100 -0.030 0.000 0.787 348 P CB 0.886 32.561 31.700 -0.043 0.000 0.903 349 P HA -0.195 nan 4.420 nan 0.000 0.216 349 P C 0.854 178.098 177.300 -0.094 0.000 1.150 349 P CA 1.505 64.583 63.100 -0.037 0.000 0.837 349 P CB -0.004 31.698 31.700 0.004 0.000 0.786 350 E N -0.975 119.122 120.200 -0.172 0.000 2.338 350 E HA -0.104 4.249 4.350 0.006 0.000 0.197 350 E C 1.513 177.863 176.600 -0.417 0.000 1.007 350 E CA 0.821 57.000 56.400 -0.369 0.000 0.849 350 E CB -0.532 28.790 29.700 -0.631 0.000 0.774 350 E HN 0.189 nan 8.360 nan 0.000 0.506 351 R N -0.209 120.143 120.500 -0.246 0.000 2.397 351 R HA 0.245 4.588 4.340 0.006 0.000 0.241 351 R C -0.208 176.047 176.300 -0.075 0.000 0.914 351 R CA -0.126 55.876 56.100 -0.164 0.000 1.071 351 R CB -0.282 29.959 30.300 -0.098 0.000 1.116 351 R HN 0.153 nan 8.270 nan 0.000 0.524 352 C N 1.179 120.423 119.300 -0.095 0.000 2.534 352 C HA 0.337 4.801 4.460 0.006 0.000 0.385 352 C C 0.485 175.372 174.990 -0.172 0.000 1.264 352 C CA -0.369 58.630 59.018 -0.032 0.000 2.342 352 C CB 0.141 27.872 27.740 -0.015 0.000 2.564 352 C HN 0.390 nan 8.230 nan 0.000 0.603 353 H N 0.427 119.447 119.070 -0.083 0.000 2.569 353 H HA 0.736 5.295 4.556 0.005 0.000 0.357 353 H C -0.772 174.329 175.328 -0.378 0.000 1.153 353 H CA -0.575 55.324 56.048 -0.248 0.000 1.193 353 H CB 1.106 30.710 29.762 -0.263 0.000 1.602 353 H HN 0.431 nan 8.280 nan 0.000 0.523 354 L N 2.966 123.924 121.223 -0.443 0.000 2.381 354 L HA 0.486 4.829 4.340 0.006 0.000 0.274 354 L C -1.775 174.790 176.870 -0.509 0.000 0.988 354 L CA -0.373 54.271 54.840 -0.326 0.000 0.824 354 L CB 0.431 42.416 42.059 -0.124 0.000 1.263 354 L HN 0.493 nan 8.230 nan 0.000 0.410 355 F N 3.634 123.661 119.950 0.129 0.000 2.495 355 F HA 0.641 5.171 4.527 0.005 0.000 0.327 355 F C 0.695 176.531 175.800 0.059 0.000 1.103 355 F CA -0.795 57.263 58.000 0.097 0.000 0.949 355 F CB 1.423 40.478 39.000 0.091 0.000 1.142 355 F HN 0.359 nan 8.300 nan 0.000 0.457 356 R N 1.357 121.982 120.500 0.209 0.000 2.584 356 R HA 0.199 4.542 4.340 0.006 0.000 0.253 356 R C 1.069 177.432 176.300 0.104 0.000 1.251 356 R CA -0.742 55.431 56.100 0.122 0.000 1.129 356 R CB 0.444 30.796 30.300 0.087 0.000 1.239 356 R HN 0.655 nan 8.270 nan 0.000 0.595 357 E N 1.369 121.607 120.200 0.063 0.000 2.110 357 E HA -0.169 4.185 4.350 0.006 0.000 0.193 357 E C 1.008 177.625 176.600 0.028 0.000 0.988 357 E CA 1.350 57.773 56.400 0.038 0.000 0.804 357 E CB -0.119 29.597 29.700 0.025 0.000 0.745 357 E HN 0.539 nan 8.360 nan 0.000 0.458 358 D N -0.405 120.017 120.400 0.036 0.000 2.363 358 D HA 0.009 4.652 4.640 0.006 0.000 0.226 358 D C 1.429 177.747 176.300 0.030 0.000 1.020 358 D CA 0.867 54.882 54.000 0.025 0.000 0.892 358 D CB -0.042 40.774 40.800 0.027 0.000 0.900 358 D HN 0.304 nan 8.370 nan 0.000 0.531 359 G N 0.602 109.437 108.800 0.057 0.000 2.176 359 G HA2 -0.288 3.675 3.960 0.006 0.000 0.253 359 G HA3 -0.288 3.675 3.960 0.006 0.000 0.253 359 G C 0.518 175.516 174.900 0.164 0.000 0.979 359 G CA 0.456 45.589 45.100 0.054 0.000 0.641 359 G HN 0.558 nan 8.290 nan 0.000 0.530 360 T N -0.138 114.514 114.554 0.163 0.000 2.901 360 T HA 0.595 4.949 4.350 0.006 0.000 0.301 360 T C 0.573 175.443 174.700 0.283 0.000 1.012 360 T CA 0.326 62.542 62.100 0.193 0.000 1.135 360 T CB 2.016 70.954 68.868 0.116 0.000 0.936 360 T HN 1.630 nan 8.240 nan 0.000 0.539 361 A N 2.469 125.482 122.820 0.322 0.000 2.410 361 A HA 0.422 4.745 4.320 0.006 0.000 0.292 361 A C 1.010 178.652 177.584 0.096 0.000 1.232 361 A CA -0.989 51.182 52.037 0.223 0.000 0.893 361 A CB -1.055 18.120 19.000 0.292 0.000 1.131 361 A HN 1.210 nan 8.150 nan 0.000 0.530 362 C N 4.216 123.537 119.300 0.035 0.000 2.116 362 C HA 0.831 5.295 4.460 0.006 0.000 0.367 362 C C 0.361 175.348 174.990 -0.004 0.000 1.039 362 C CA -0.798 58.235 59.018 0.025 0.000 1.465 362 C CB -2.018 25.738 27.740 0.027 0.000 1.783 362 C HN 1.032 nan 8.230 nan 0.000 0.470 363 R N 1.244 121.751 120.500 0.012 0.000 3.400 363 R HA 0.495 4.838 4.340 0.006 0.000 0.267 363 R C -1.031 175.291 176.300 0.036 0.000 0.924 363 R CA -1.220 54.882 56.100 0.003 0.000 0.787 363 R CB -0.230 30.039 30.300 -0.051 0.000 1.658 363 R HN 0.342 nan 8.270 nan 0.000 0.443 364 R N 0.552 121.075 120.500 0.039 0.000 2.022 364 R HA -0.166 4.177 4.340 0.006 0.000 0.334 364 R C 0.338 176.698 176.300 0.100 0.000 1.184 364 R CA 0.545 56.707 56.100 0.103 0.000 1.126 364 R CB -0.754 29.681 30.300 0.225 0.000 3.163 364 R HN 0.567 nan 8.270 nan 0.000 0.498 365 L N 1.154 122.424 121.223 0.079 0.000 2.354 365 L HA 0.047 4.391 4.340 0.006 0.000 0.212 365 L C 1.462 178.374 176.870 0.070 0.000 1.091 365 L CA -0.062 54.802 54.840 0.040 0.000 0.828 365 L CB -0.154 41.922 42.059 0.027 0.000 0.973 365 L HN 0.567 nan 8.230 nan 0.000 0.461 366 H N 2.952 122.049 119.070 0.044 0.000 3.046 366 H HA -0.023 4.537 4.556 0.006 0.000 0.303 366 H C -0.178 175.206 175.328 0.094 0.000 1.002 366 H CA 0.521 56.589 56.048 0.032 0.000 1.460 366 H CB 0.593 30.346 29.762 -0.015 0.000 1.493 366 H HN 0.016 nan 8.280 nan 0.000 0.559 367 K N 5.050 125.194 120.400 -0.426 0.000 2.285 367 K HA 0.066 4.390 4.320 0.006 0.000 0.286 367 K C -0.640 175.797 176.600 -0.272 0.000 1.072 367 K CA -0.586 55.581 56.287 -0.200 0.000 0.913 367 K CB 0.499 32.902 32.500 -0.163 0.000 1.067 367 K HN 0.592 nan 8.250 nan 0.000 0.479 368 E N 4.989 125.128 120.200 -0.102 0.000 2.134 368 E HA 0.193 4.546 4.350 0.006 0.000 0.278 368 E C -2.313 174.234 176.600 -0.087 0.000 0.959 368 E CA -2.452 53.809 56.400 -0.232 0.000 0.783 368 E CB 1.335 30.550 29.700 -0.809 0.000 1.095 368 E HN 0.442 nan 8.360 nan 0.000 0.399 369 P HA 0.035 nan 4.420 nan 0.000 0.221 369 P C -0.211 177.146 177.300 0.095 0.000 1.287 369 P CA 0.695 63.814 63.100 0.030 0.000 1.317 369 P CB -0.133 31.582 31.700 0.025 0.000 1.721 370 G N 0.000 108.878 108.800 0.130 0.000 5.446 370 G HA2 0.000 3.963 3.960 0.006 0.000 0.244 370 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 370 G CA 0.000 45.208 45.100 0.180 0.000 0.502 370 G HN 0.000 nan 8.290 nan 0.000 0.925