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 3i4g_1_A DATA FIRST_RESID 33 DATA SEQUENCE ETFWNSESNA ELALTSLYRG SLTDGVEYNP SDWWSYHGXI XXEHLSDNAF DATA SEQUENCE DRRGENNPFF KISSGNLTAD NAFIKRYWET SYKRIGYCNR FLVGIQNSSE DATA SEQUENCE SEKKTRXIAE ARFLRATQYF YLASYFKNVP LVENVLTGEE ANNVTKTSQA DATA SEQUENCE DILKWCVTEF TAAAADLPRF SAIPAGEAGR ACKQAALAFL GRTCXLQKDW DATA SEQUENCE KSGAKAFHDI XELGDNAINA NYQELFYPST GTSNKENIFY IQYLENYLGT DATA SEQUENCE GLPQHALSAK DGGWSLVNPA ADLYESYEFK DGTPFSYDDP RYDPSNLGKD DATA SEQUENCE RDPRLDYTIY YNGAIFXGTE YKXSPDYSAA KKEKLDYTSE ASRTGFXXRK DATA SEQUENCE YFEESTPIND VQSANGLTPV IRYAEVLLGY LECLVEDNQT ITQGILDETI DATA SEQUENCE NAVRGRASVN XPPVTEVTPA KLREIVRHER RIELAXEGIR YWDIXRWGIA DATA SEQUENCE HEVLSQKIWG APYPGSTQYA TTTKEVDPTG NYRWYVGKRA FRNPTDYTWP DATA SEQUENCE IPQSEQNINP NLR 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 33 E HA 0.000 nan 4.350 nan 0.000 0.291 33 E C 0.000 176.738 176.600 0.231 0.000 1.382 33 E CA 0.000 56.542 56.400 0.236 0.000 0.976 33 E CB 0.000 29.782 29.700 0.137 0.000 0.812 34 T N -0.941 113.708 114.554 0.157 0.000 3.023 34 T HA 0.110 4.460 4.350 0.001 0.000 0.266 34 T C 1.829 176.583 174.700 0.089 0.000 1.093 34 T CA 1.581 63.747 62.100 0.110 0.000 1.129 34 T CB -0.398 68.511 68.868 0.068 0.000 0.899 34 T HN 0.552 nan 8.240 nan 0.000 0.491 35 F N 1.303 121.204 119.950 -0.081 0.000 2.091 35 F HA -0.066 4.462 4.527 0.001 0.000 0.299 35 F C 1.516 177.120 175.800 -0.327 0.000 1.103 35 F CA 1.282 59.120 58.000 -0.270 0.000 1.228 35 F CB -0.557 38.172 39.000 -0.452 0.000 0.984 35 F HN 0.194 nan 8.300 nan 0.000 0.477 36 W N 0.710 122.095 121.300 0.143 0.000 2.961 36 W HA -0.036 4.624 4.660 0.001 0.000 0.240 36 W C 1.650 178.136 176.519 -0.056 0.000 1.305 36 W CA 0.196 57.550 57.345 0.015 0.000 1.465 36 W CB -0.639 28.860 29.460 0.065 0.000 1.135 36 W HN -0.032 nan 8.180 nan 0.000 0.688 37 N N -0.038 118.713 118.700 0.086 0.000 2.512 37 N HA -0.075 4.665 4.740 0.001 0.000 0.183 37 N C 0.403 175.900 175.510 -0.022 0.000 1.073 37 N CA 0.841 53.914 53.050 0.038 0.000 0.911 37 N CB 0.050 38.550 38.487 0.020 0.000 0.964 37 N HN -0.076 nan 8.380 nan 0.000 0.447 38 S N -0.186 115.450 115.700 -0.106 0.000 2.519 38 S HA 0.248 4.719 4.470 0.001 0.000 0.309 38 S C 0.736 175.255 174.600 -0.134 0.000 1.100 38 S CA -0.690 57.428 58.200 -0.136 0.000 1.059 38 S CB 1.473 64.543 63.200 -0.216 0.000 1.008 38 S HN 0.020 nan 8.310 nan 0.000 0.478 39 E N 2.516 122.683 120.200 -0.056 0.000 2.153 39 E HA -0.103 4.248 4.350 0.001 0.000 0.194 39 E C 1.684 178.260 176.600 -0.039 0.000 0.988 39 E CA 0.979 57.372 56.400 -0.013 0.000 0.811 39 E CB -0.027 29.684 29.700 0.018 0.000 0.746 39 E HN 0.651 nan 8.360 nan 0.000 0.466 40 S N 0.674 116.326 115.700 -0.081 0.000 2.383 40 S HA -0.128 4.343 4.470 0.001 0.000 0.227 40 S C 1.709 176.218 174.600 -0.152 0.000 1.026 40 S CA 1.060 59.211 58.200 -0.082 0.000 0.981 40 S CB -0.071 63.083 63.200 -0.077 0.000 0.818 40 S HN 0.201 nan 8.310 nan 0.000 0.472 41 N N 1.804 120.302 118.700 -0.336 0.000 2.142 41 N HA 0.052 4.793 4.740 0.001 0.000 0.186 41 N C 1.885 177.082 175.510 -0.522 0.000 1.023 41 N CA 1.300 53.933 53.050 -0.694 0.000 0.852 41 N CB -0.872 36.731 38.487 -1.473 0.000 0.998 41 N HN 0.481 nan 8.380 nan 0.000 0.424 42 A N 1.320 123.958 122.820 -0.302 0.000 1.908 42 A HA -0.161 4.160 4.320 0.001 0.000 0.218 42 A C 2.095 179.860 177.584 0.302 0.000 1.181 42 A CA 1.467 53.568 52.037 0.106 0.000 0.627 42 A CB -0.562 18.587 19.000 0.248 0.000 0.818 42 A HN 0.339 nan 8.150 nan 0.000 0.445 43 E N -0.894 119.400 120.200 0.157 0.000 2.077 43 E HA -0.196 4.155 4.350 0.001 0.000 0.193 43 E C 1.939 178.629 176.600 0.151 0.000 0.989 43 E CA 1.211 57.708 56.400 0.161 0.000 0.800 43 E CB -0.241 29.508 29.700 0.082 0.000 0.746 43 E HN 0.520 nan 8.360 nan 0.000 0.452 44 L N 0.876 122.160 121.223 0.101 0.000 2.017 44 L HA -0.133 4.208 4.340 0.001 0.000 0.208 44 L C 2.195 179.176 176.870 0.184 0.000 1.073 44 L CA 2.054 56.961 54.840 0.113 0.000 0.745 44 L CB -0.603 41.503 42.059 0.078 0.000 0.894 44 L HN 0.031 nan 8.230 nan 0.000 0.432 45 A N -0.685 122.310 122.820 0.292 0.000 1.902 45 A HA -0.209 4.112 4.320 0.001 0.000 0.217 45 A C 2.244 179.999 177.584 0.286 0.000 1.181 45 A CA 1.897 54.150 52.037 0.360 0.000 0.623 45 A CB -1.040 18.312 19.000 0.586 0.000 0.818 45 A HN 0.491 nan 8.150 nan 0.000 0.443 46 L N 0.651 122.053 121.223 0.299 0.000 2.083 46 L HA -0.141 4.199 4.340 0.001 0.000 0.209 46 L C 2.748 179.732 176.870 0.190 0.000 1.083 46 L CA 2.927 57.815 54.840 0.080 0.000 0.752 46 L CB -1.042 41.099 42.059 0.136 0.000 0.899 46 L HN 0.601 nan 8.230 nan 0.000 0.433 47 T N -4.493 110.177 114.554 0.192 0.000 2.759 47 T HA -0.166 4.184 4.350 0.001 0.000 0.269 47 T C 1.973 176.765 174.700 0.154 0.000 1.042 47 T CA 1.661 63.867 62.100 0.177 0.000 1.140 47 T CB -0.790 68.137 68.868 0.098 0.000 0.864 47 T HN 0.338 nan 8.240 nan 0.000 0.455 48 S N 1.198 116.954 115.700 0.093 0.000 2.406 48 S HA 0.204 4.674 4.470 0.001 0.000 0.228 48 S C 1.930 176.534 174.600 0.007 0.000 1.020 48 S CA 0.750 58.961 58.200 0.018 0.000 0.965 48 S CB -0.467 62.691 63.200 -0.069 0.000 0.798 48 S HN 0.459 nan 8.310 nan 0.000 0.488 49 L N -0.471 120.761 121.223 0.015 0.000 2.056 49 L HA -0.120 4.220 4.340 0.001 0.000 0.207 49 L C 2.148 179.022 176.870 0.007 0.000 1.078 49 L CA 1.444 56.263 54.840 -0.035 0.000 0.749 49 L CB -0.683 41.269 42.059 -0.179 0.000 0.901 49 L HN 0.306 nan 8.230 nan 0.000 0.433 50 Y N -0.086 120.256 120.300 0.070 0.000 2.181 50 Y HA -0.231 4.320 4.550 0.001 0.000 0.288 50 Y C 2.927 178.911 175.900 0.139 0.000 1.146 50 Y CA 1.515 59.703 58.100 0.147 0.000 1.164 50 Y CB -0.304 38.227 38.460 0.120 0.000 0.982 50 Y HN 0.049 nan 8.280 nan 0.000 0.515 51 R N 0.352 120.992 120.500 0.233 0.000 2.096 51 R HA -0.011 4.330 4.340 0.001 0.000 0.235 51 R C 1.644 178.014 176.300 0.117 0.000 1.127 51 R CA 1.069 57.259 56.100 0.151 0.000 0.968 51 R CB -0.657 29.701 30.300 0.097 0.000 0.861 51 R HN 0.488 nan 8.270 nan 0.000 0.440 52 G N -0.449 108.401 108.800 0.082 0.000 2.611 52 G HA2 -0.367 3.594 3.960 0.001 0.000 0.301 52 G HA3 -0.367 3.594 3.960 0.001 0.000 0.301 52 G C 0.418 175.343 174.900 0.042 0.000 1.233 52 G CA 0.454 45.587 45.100 0.056 0.000 0.993 52 G HN 0.409 nan 8.290 nan 0.000 0.553 53 S N 0.149 115.869 115.700 0.032 0.000 2.577 53 S HA 0.333 4.803 4.470 0.001 0.000 0.219 53 S C 0.729 175.341 174.600 0.020 0.000 0.962 53 S CA 0.261 58.473 58.200 0.020 0.000 0.921 53 S CB 0.108 63.306 63.200 -0.004 0.000 0.789 53 S HN 0.726 nan 8.310 nan 0.000 0.497 54 L N 3.849 125.101 121.223 0.049 0.000 2.490 54 L HA 0.252 4.593 4.340 0.001 0.000 0.274 54 L C 0.521 177.438 176.870 0.079 0.000 1.201 54 L CA 0.850 55.735 54.840 0.076 0.000 0.869 54 L CB 0.282 42.416 42.059 0.125 0.000 1.123 54 L HN 0.252 nan 8.230 nan 0.000 0.484 55 T N 0.267 114.870 114.554 0.082 0.000 2.831 55 T HA 0.413 4.764 4.350 0.001 0.000 0.287 55 T C -0.598 174.174 174.700 0.120 0.000 1.070 55 T CA -0.913 61.238 62.100 0.086 0.000 1.010 55 T CB 0.937 69.840 68.868 0.057 0.000 1.264 55 T HN 0.613 nan 8.240 nan 0.000 0.532 56 D N -0.454 120.013 120.400 0.111 0.000 2.424 56 D HA 0.470 5.111 4.640 0.001 0.000 0.244 56 D C 1.186 177.548 176.300 0.102 0.000 1.134 56 D CA 2.052 56.125 54.000 0.122 0.000 0.881 56 D CB -0.203 40.654 40.800 0.094 0.000 1.191 56 D HN 1.121 nan 8.370 nan 0.000 0.445 57 G N 1.715 110.582 108.800 0.111 0.000 2.498 57 G HA2 -0.218 3.743 3.960 0.001 0.000 0.245 57 G HA3 -0.218 3.743 3.960 0.001 0.000 0.245 57 G C -0.485 174.482 174.900 0.111 0.000 1.204 57 G CA -0.251 44.896 45.100 0.078 0.000 0.933 57 G HN 0.791 nan 8.290 nan 0.000 0.574 58 V N 2.545 122.487 119.914 0.047 0.000 2.637 58 V HA 0.483 4.603 4.120 0.001 0.000 0.296 58 V C 0.697 176.738 176.094 -0.088 0.000 1.046 58 V CA 1.182 63.491 62.300 0.014 0.000 1.066 58 V CB 0.845 32.581 31.823 -0.146 0.000 0.968 58 V HN 0.945 nan 8.190 nan 0.000 0.483 59 E N 3.654 123.789 120.200 -0.108 0.000 2.266 59 E HA 0.433 4.784 4.350 0.001 0.000 0.268 59 E C -1.271 175.187 176.600 -0.237 0.000 0.879 59 E CA -0.763 55.491 56.400 -0.244 0.000 0.762 59 E CB 1.310 30.839 29.700 -0.284 0.000 1.199 59 E HN 0.488 nan 8.360 nan 0.000 0.422 60 Y N 1.376 121.751 120.300 0.124 0.000 2.485 60 Y HA 0.221 4.772 4.550 0.001 0.000 0.260 60 Y C -0.381 175.475 175.900 -0.073 0.000 1.173 60 Y CA -0.260 57.950 58.100 0.183 0.000 1.252 60 Y CB 0.193 38.733 38.460 0.134 0.000 1.123 60 Y HN 0.651 nan 8.280 nan 0.000 0.524 61 N N -2.821 115.659 118.700 -0.367 0.000 3.185 61 N HA 0.332 5.072 4.740 0.001 0.000 0.238 61 N C -3.469 171.525 175.510 -0.861 0.000 1.451 61 N CA -2.261 50.246 53.050 -0.904 0.000 0.888 61 N CB 1.066 39.127 38.487 -0.711 0.000 1.413 61 N HN -0.395 nan 8.380 nan 0.000 0.511 62 P HA 0.122 nan 4.420 nan 0.000 0.268 62 P C 0.142 177.153 177.300 -0.482 0.000 1.204 62 P CA -0.193 62.519 63.100 -0.648 0.000 0.768 62 P CB 0.765 31.866 31.700 -0.998 0.000 0.842 63 S N 0.422 115.926 115.700 -0.327 0.000 2.523 63 S HA 0.194 4.665 4.470 0.001 0.000 0.217 63 S C 0.229 174.714 174.600 -0.191 0.000 0.996 63 S CA 0.024 58.093 58.200 -0.220 0.000 0.921 63 S CB 0.025 63.150 63.200 -0.125 0.000 0.829 63 S HN 0.502 nan 8.310 nan 0.000 0.495 64 D N -1.349 118.913 120.400 -0.229 0.000 2.720 64 D HA 0.106 4.747 4.640 0.001 0.000 0.239 64 D C -0.944 175.236 176.300 -0.201 0.000 1.218 64 D CA -0.523 53.349 54.000 -0.213 0.000 0.748 64 D CB 0.308 41.088 40.800 -0.032 0.000 1.387 64 D HN 0.105 nan 8.370 nan 0.000 0.438 65 W N 0.773 121.961 121.300 -0.186 0.000 2.387 65 W HA -0.062 4.599 4.660 0.001 0.000 0.272 65 W C 1.513 177.980 176.519 -0.086 0.000 1.224 65 W CA 0.013 57.182 57.345 -0.294 0.000 1.210 65 W CB -0.004 28.802 29.460 -1.091 0.000 1.125 65 W HN 0.442 nan 8.180 nan 0.000 0.572 66 W N 0.293 121.758 121.300 0.276 0.000 3.127 66 W HA 0.283 4.944 4.660 0.001 0.000 0.344 66 W C 1.050 177.708 176.519 0.230 0.000 1.151 66 W CA -0.348 57.161 57.345 0.274 0.000 1.765 66 W CB -1.394 28.250 29.460 0.306 0.000 1.085 66 W HN -0.285 nan 8.180 nan 0.000 0.596 67 S N 0.467 116.362 115.700 0.325 0.000 2.608 67 S HA 0.007 4.478 4.470 0.001 0.000 0.261 67 S C 1.073 175.796 174.600 0.205 0.000 1.314 67 S CA 0.049 58.392 58.200 0.240 0.000 0.992 67 S CB 0.554 63.779 63.200 0.041 0.000 0.935 67 S HN 0.264 nan 8.310 nan 0.000 0.564 68 Y N -0.563 119.816 120.300 0.132 0.000 2.224 68 Y HA -0.048 4.502 4.550 0.001 0.000 0.289 68 Y C 2.461 178.376 175.900 0.024 0.000 1.146 68 Y CA 1.827 59.938 58.100 0.019 0.000 1.182 68 Y CB -1.082 37.321 38.460 -0.096 0.000 0.983 68 Y HN 0.855 nan 8.280 nan 0.000 0.524 69 H N 1.314 120.142 119.070 -0.405 0.000 2.470 69 H HA 0.193 4.750 4.556 0.001 0.000 0.289 69 H C 1.232 176.455 175.328 -0.176 0.000 1.033 69 H CA 0.550 56.391 56.048 -0.344 0.000 1.331 69 H CB -0.454 28.979 29.762 -0.550 0.000 1.414 69 H HN 0.475 nan 8.280 nan 0.000 0.545 76 H N 0.627 119.781 119.070 0.140 0.000 2.518 76 H HA 0.045 4.602 4.556 0.001 0.000 0.289 76 H C 1.313 176.638 175.328 -0.004 0.000 1.051 76 H CA 1.047 57.166 56.048 0.118 0.000 1.280 76 H CB 0.308 30.161 29.762 0.153 0.000 1.380 76 H HN 0.103 nan 8.280 nan 0.000 0.566 77 L N 0.801 121.979 121.223 -0.076 0.000 2.592 77 L HA 0.077 4.418 4.340 0.001 0.000 0.227 77 L C 0.980 177.818 176.870 -0.054 0.000 1.127 77 L CA -0.272 54.376 54.840 -0.321 0.000 0.884 77 L CB 0.117 41.663 42.059 -0.855 0.000 1.065 77 L HN 0.157 nan 8.230 nan 0.000 0.457 78 S N -1.820 113.952 115.700 0.120 0.000 2.766 78 S HA 0.185 4.656 4.470 0.001 0.000 0.307 78 S C 0.677 175.387 174.600 0.182 0.000 1.121 78 S CA -0.462 57.858 58.200 0.201 0.000 0.980 78 S CB 1.489 64.835 63.200 0.243 0.000 1.159 78 S HN 0.218 nan 8.310 nan 0.000 0.546 79 D N 0.429 120.926 120.400 0.162 0.000 2.378 79 D HA -0.076 4.565 4.640 0.001 0.000 0.222 79 D C 0.742 177.137 176.300 0.160 0.000 0.980 79 D CA 0.590 54.680 54.000 0.151 0.000 0.907 79 D CB -0.658 40.213 40.800 0.119 0.000 0.899 79 D HN 0.411 nan 8.370 nan 0.000 0.527 80 N N 0.293 119.094 118.700 0.169 0.000 2.416 80 N HA 0.225 4.965 4.740 0.001 0.000 0.177 80 N C 0.448 176.073 175.510 0.191 0.000 1.036 80 N CA 0.798 53.942 53.050 0.157 0.000 0.901 80 N CB 0.658 39.237 38.487 0.153 0.000 0.976 80 N HN 0.384 nan 8.380 nan 0.000 0.444 81 A N -0.703 122.265 122.820 0.247 0.000 2.536 81 A HA 0.649 4.970 4.320 0.001 0.000 0.293 81 A C -1.945 175.857 177.584 0.364 0.000 1.119 81 A CA -0.623 51.587 52.037 0.288 0.000 0.654 81 A CB 0.890 20.085 19.000 0.324 0.000 1.291 81 A HN 0.005 nan 8.150 nan 0.000 0.439 82 F N 0.309 120.300 119.950 0.067 0.000 2.613 82 F HA 0.541 5.069 4.527 0.001 0.000 0.310 82 F C -1.148 174.451 175.800 -0.335 0.000 1.085 82 F CA -0.621 57.377 58.000 -0.004 0.000 0.945 82 F CB 1.863 40.860 39.000 -0.004 0.000 1.298 82 F HN 0.598 nan 8.300 nan 0.000 0.455 83 D N 4.389 124.220 120.400 -0.948 0.000 2.280 83 D HA 0.182 4.822 4.640 0.001 0.000 0.243 83 D C 1.025 176.845 176.300 -0.800 0.000 1.129 83 D CA -0.129 53.362 54.000 -0.849 0.000 0.848 83 D CB 1.415 42.026 40.800 -0.315 0.000 1.107 83 D HN 0.768 nan 8.370 nan 0.000 0.471 84 R N 3.464 123.757 120.500 -0.345 0.000 2.159 84 R HA -0.138 4.202 4.340 0.001 0.000 0.237 84 R C 1.565 177.798 176.300 -0.112 0.000 1.131 84 R CA 1.058 57.096 56.100 -0.103 0.000 0.982 84 R CB 0.177 30.492 30.300 0.024 0.000 0.868 84 R HN 0.471 nan 8.270 nan 0.000 0.453 85 R N -0.390 120.022 120.500 -0.146 0.000 2.237 85 R HA 0.008 4.348 4.340 0.001 0.000 0.219 85 R C 1.000 177.212 176.300 -0.148 0.000 1.080 85 R CA 0.567 56.619 56.100 -0.080 0.000 0.995 85 R CB -0.061 30.234 30.300 -0.008 0.000 0.875 85 R HN 0.432 nan 8.270 nan 0.000 0.462 86 G N 0.650 109.218 108.800 -0.387 0.000 2.685 86 G HA2 -0.262 3.698 3.960 0.001 0.000 0.387 86 G HA3 -0.262 3.698 3.960 0.001 0.000 0.387 86 G C 0.000 174.598 174.900 -0.503 0.000 1.324 86 G CA -0.212 44.667 45.100 -0.369 0.000 0.878 86 G HN 0.267 nan 8.290 nan 0.000 0.527 87 E N -0.211 119.792 120.200 -0.330 0.000 2.268 87 E HA -0.071 4.279 4.350 0.001 0.000 0.195 87 E C 1.942 178.564 176.600 0.037 0.000 0.995 87 E CA 1.151 57.392 56.400 -0.264 0.000 0.836 87 E CB 0.039 29.730 29.700 -0.014 0.000 0.763 87 E HN 0.351 nan 8.360 nan 0.000 0.491 88 N N 0.753 119.459 118.700 0.010 0.000 2.270 88 N HA -0.044 4.697 4.740 0.001 0.000 0.198 88 N C -0.420 175.127 175.510 0.062 0.000 1.117 88 N CA -0.075 53.008 53.050 0.055 0.000 0.845 88 N CB 0.209 38.718 38.487 0.038 0.000 0.980 88 N HN 0.006 nan 8.380 nan 0.000 0.486 89 N N 0.690 119.416 118.700 0.044 0.000 2.497 89 N HA 0.072 4.813 4.740 0.001 0.000 0.271 89 N C -1.980 173.590 175.510 0.100 0.000 1.142 89 N CA -1.326 51.768 53.050 0.073 0.000 0.965 89 N CB 1.492 39.997 38.487 0.031 0.000 1.077 89 N HN 0.017 nan 8.380 nan 0.000 0.462 90 P HA -0.056 nan 4.420 nan 0.000 0.222 90 P C 0.962 178.214 177.300 -0.080 0.000 1.147 90 P CA 0.623 63.800 63.100 0.129 0.000 0.790 90 P CB 0.003 31.896 31.700 0.322 0.000 0.780 91 F N -0.415 119.103 119.950 -0.721 0.000 2.113 91 F HA -0.135 4.393 4.527 0.001 0.000 0.297 91 F C 2.041 177.615 175.800 -0.376 0.000 1.103 91 F CA 1.131 58.543 58.000 -0.979 0.000 1.248 91 F CB -1.045 37.191 39.000 -1.273 0.000 0.999 91 F HN -0.177 nan 8.300 nan 0.000 0.475 92 F N 1.472 121.230 119.950 -0.319 0.000 2.202 92 F HA -0.182 4.346 4.527 0.001 0.000 0.301 92 F C 2.135 177.786 175.800 -0.248 0.000 1.082 92 F CA 1.748 59.567 58.000 -0.302 0.000 1.313 92 F CB -0.524 38.348 39.000 -0.213 0.000 1.024 92 F HN -0.107 nan 8.300 nan 0.000 0.495 93 K N 0.319 120.645 120.400 -0.123 0.000 2.362 93 K HA -0.108 4.213 4.320 0.001 0.000 0.200 93 K C 2.005 178.431 176.600 -0.290 0.000 1.046 93 K CA 1.132 57.324 56.287 -0.158 0.000 0.952 93 K CB -0.254 32.225 32.500 -0.034 0.000 0.753 93 K HN 0.393 nan 8.250 nan 0.000 0.466 94 I N 0.943 121.265 120.570 -0.413 0.000 2.194 94 I HA -0.291 3.879 4.170 0.001 0.000 0.246 94 I C 1.865 177.775 176.117 -0.346 0.000 1.093 94 I CA 1.598 62.606 61.300 -0.487 0.000 1.355 94 I CB -0.115 37.456 38.000 -0.715 0.000 1.046 94 I HN 0.156 nan 8.210 nan 0.000 0.413 95 S N -1.776 113.712 115.700 -0.352 0.000 2.749 95 S HA 0.125 4.595 4.470 0.001 0.000 0.246 95 S C 1.233 175.757 174.600 -0.126 0.000 1.023 95 S CA 0.001 58.143 58.200 -0.096 0.000 1.012 95 S CB 0.109 63.363 63.200 0.090 0.000 0.942 95 S HN 0.367 nan 8.310 nan 0.000 0.531 96 S N 0.334 115.847 115.700 -0.312 0.000 2.556 96 S HA 0.522 4.992 4.470 0.001 0.000 0.216 96 S C 1.556 176.116 174.600 -0.067 0.000 0.970 96 S CA 0.442 58.502 58.200 -0.233 0.000 0.912 96 S CB -0.166 62.826 63.200 -0.346 0.000 0.790 96 S HN 1.515 nan 8.310 nan 0.000 0.504 97 G N 1.502 110.235 108.800 -0.113 0.000 2.184 97 G HA2 -0.183 3.778 3.960 0.001 0.000 0.206 97 G HA3 -0.183 3.778 3.960 0.001 0.000 0.206 97 G C 0.282 175.136 174.900 -0.076 0.000 0.995 97 G CA 0.051 45.095 45.100 -0.094 0.000 0.651 97 G HN 0.471 nan 8.290 nan 0.000 0.511 98 N N -0.090 118.563 118.700 -0.078 0.000 2.282 98 N HA 0.236 4.976 4.740 0.001 0.000 0.240 98 N C 0.117 175.588 175.510 -0.065 0.000 1.182 98 N CA -0.209 52.814 53.050 -0.045 0.000 0.874 98 N CB 0.836 39.323 38.487 -0.001 0.000 1.126 98 N HN 0.443 nan 8.380 nan 0.000 0.516 99 L N 2.075 123.234 121.223 -0.107 0.000 2.360 99 L HA 0.283 4.623 4.340 0.001 0.000 0.276 99 L C 0.492 177.323 176.870 -0.065 0.000 1.121 99 L CA 0.253 55.025 54.840 -0.114 0.000 0.845 99 L CB 0.381 42.334 42.059 -0.176 0.000 1.143 99 L HN 0.149 nan 8.230 nan 0.000 0.452 100 T N 1.457 115.986 114.554 -0.042 0.000 2.916 100 T HA 0.684 5.034 4.350 0.001 0.000 0.292 100 T C 0.821 175.519 174.700 -0.004 0.000 1.064 100 T CA -0.312 61.778 62.100 -0.016 0.000 1.011 100 T CB 1.460 70.322 68.868 -0.009 0.000 1.152 100 T HN 0.611 nan 8.240 nan 0.000 0.510 101 A N 0.708 123.532 122.820 0.007 0.000 2.121 101 A HA 0.027 4.347 4.320 0.001 0.000 0.218 101 A C 1.609 179.194 177.584 0.001 0.000 1.154 101 A CA 1.365 53.412 52.037 0.016 0.000 0.679 101 A CB -0.896 18.108 19.000 0.007 0.000 0.795 101 A HN 0.928 nan 8.150 nan 0.000 0.458 102 D N -0.453 119.944 120.400 -0.004 0.000 2.319 102 D HA -0.045 4.596 4.640 0.001 0.000 0.230 102 D C 0.277 176.579 176.300 0.004 0.000 1.094 102 D CA -0.419 53.576 54.000 -0.009 0.000 0.856 102 D CB -0.833 39.960 40.800 -0.011 0.000 0.915 102 D HN 0.277 nan 8.370 nan 0.000 0.517 103 N N 0.855 119.566 118.700 0.019 0.000 2.447 103 N HA 0.023 4.764 4.740 0.001 0.000 0.263 103 N C 0.980 176.520 175.510 0.050 0.000 1.226 103 N CA 0.398 53.478 53.050 0.050 0.000 0.906 103 N CB 1.379 39.882 38.487 0.027 0.000 1.060 103 N HN 0.133 nan 8.380 nan 0.000 0.468 104 A N 4.452 127.287 122.820 0.026 0.000 2.014 104 A HA -0.064 4.257 4.320 0.001 0.000 0.218 104 A C 1.602 179.061 177.584 -0.208 0.000 1.163 104 A CA 0.903 52.858 52.037 -0.136 0.000 0.652 104 A CB -0.380 18.448 19.000 -0.288 0.000 0.808 104 A HN 0.718 nan 8.150 nan 0.000 0.449 105 F N 0.492 120.420 119.950 -0.037 0.000 2.187 105 F HA -0.033 4.494 4.527 0.001 0.000 0.295 105 F C 2.247 178.061 175.800 0.023 0.000 1.091 105 F CA 1.239 59.202 58.000 -0.061 0.000 1.308 105 F CB -0.439 38.605 39.000 0.073 0.000 1.030 105 F HN 0.345 nan 8.300 nan 0.000 0.487 106 I N -1.111 119.585 120.570 0.210 0.000 2.394 106 I HA -0.193 3.978 4.170 0.001 0.000 0.251 106 I C 2.314 178.729 176.117 0.497 0.000 1.136 106 I CA 1.513 63.012 61.300 0.332 0.000 1.425 106 I CB -0.514 37.579 38.000 0.156 0.000 1.079 106 I HN -0.006 nan 8.210 nan 0.000 0.425 107 K N 1.733 122.280 120.400 0.245 0.000 2.097 107 K HA -0.201 4.119 4.320 0.001 0.000 0.206 107 K C 2.290 179.010 176.600 0.201 0.000 1.049 107 K CA 1.488 57.891 56.287 0.193 0.000 0.933 107 K CB -0.312 32.214 32.500 0.043 0.000 0.717 107 K HN 0.235 nan 8.250 nan 0.000 0.442 108 R N -0.582 119.951 120.500 0.055 0.000 2.073 108 R HA -0.086 4.255 4.340 0.001 0.000 0.234 108 R C 1.924 178.216 176.300 -0.014 0.000 1.134 108 R CA 1.752 57.810 56.100 -0.069 0.000 0.952 108 R CB -1.054 29.071 30.300 -0.291 0.000 0.850 108 R HN 0.306 nan 8.270 nan 0.000 0.433 109 Y N -0.526 119.796 120.300 0.037 0.000 2.128 109 Y HA -0.276 4.275 4.550 0.001 0.000 0.284 109 Y C 2.228 178.244 175.900 0.193 0.000 1.154 109 Y CA 1.828 59.861 58.100 -0.111 0.000 1.149 109 Y CB -0.776 37.670 38.460 -0.023 0.000 0.976 109 Y HN 0.244 nan 8.280 nan 0.000 0.505 110 W N 1.564 123.127 121.300 0.438 0.000 2.333 110 W HA -0.239 4.421 4.660 0.001 0.000 0.316 110 W C 2.203 178.849 176.519 0.211 0.000 1.215 110 W CA 2.335 59.853 57.345 0.288 0.000 1.278 110 W CB -0.471 29.075 29.460 0.144 0.000 1.154 110 W HN 0.206 nan 8.180 nan 0.000 0.486 111 E N -0.006 120.451 120.200 0.429 0.000 2.077 111 E HA -0.227 4.123 4.350 0.001 0.000 0.193 111 E C 2.101 178.763 176.600 0.103 0.000 0.989 111 E CA 2.731 59.289 56.400 0.263 0.000 0.800 111 E CB -0.355 29.458 29.700 0.189 0.000 0.746 111 E HN 0.337 nan 8.360 nan 0.000 0.452 112 T N -1.694 112.880 114.554 0.032 0.000 2.857 112 T HA -0.022 4.329 4.350 0.001 0.000 0.266 112 T C 2.215 176.884 174.700 -0.051 0.000 1.048 112 T CA 1.359 63.440 62.100 -0.032 0.000 1.139 112 T CB -0.216 68.580 68.868 -0.121 0.000 0.874 112 T HN -0.042 nan 8.240 nan 0.000 0.455 113 S N 1.031 116.690 115.700 -0.067 0.000 2.348 113 S HA -0.040 4.431 4.470 0.001 0.000 0.221 113 S C 1.739 176.133 174.600 -0.344 0.000 1.033 113 S CA 1.268 59.372 58.200 -0.159 0.000 1.010 113 S CB -0.680 62.417 63.200 -0.172 0.000 0.891 113 S HN 0.599 nan 8.310 nan 0.000 0.442 114 Y N 1.672 121.812 120.300 -0.267 0.000 2.352 114 Y HA 0.026 4.577 4.550 0.001 0.000 0.292 114 Y C 2.336 178.137 175.900 -0.164 0.000 1.136 114 Y CA 0.808 58.735 58.100 -0.288 0.000 1.227 114 Y CB -0.242 37.989 38.460 -0.382 0.000 0.991 114 Y HN 0.155 nan 8.280 nan 0.000 0.545 115 K N 0.606 121.022 120.400 0.027 0.000 2.026 115 K HA -0.228 4.092 4.320 0.001 0.000 0.208 115 K C 2.410 179.057 176.600 0.079 0.000 1.048 115 K CA 1.539 57.843 56.287 0.029 0.000 0.929 115 K CB -0.118 32.441 32.500 0.099 0.000 0.713 115 K HN 0.163 nan 8.250 nan 0.000 0.439 116 R N 0.685 121.227 120.500 0.070 0.000 2.081 116 R HA -0.097 4.243 4.340 0.001 0.000 0.235 116 R C 2.222 178.544 176.300 0.037 0.000 1.131 116 R CA 1.550 57.706 56.100 0.094 0.000 0.960 116 R CB -0.300 30.002 30.300 0.004 0.000 0.856 116 R HN 0.235 nan 8.270 nan 0.000 0.436 117 I N 0.418 120.941 120.570 -0.078 0.000 2.163 117 I HA -0.217 3.954 4.170 0.001 0.000 0.243 117 I C 2.469 178.598 176.117 0.019 0.000 1.085 117 I CA 1.643 62.899 61.300 -0.074 0.000 1.347 117 I CB -0.584 37.276 38.000 -0.234 0.000 1.044 117 I HN 0.439 nan 8.210 nan 0.000 0.408 118 G N -0.302 108.486 108.800 -0.020 0.000 2.418 118 G HA2 -0.258 3.703 3.960 0.001 0.000 0.217 118 G HA3 -0.258 3.703 3.960 0.001 0.000 0.217 118 G C 1.445 176.309 174.900 -0.060 0.000 1.158 118 G CA 0.603 45.659 45.100 -0.074 0.000 0.771 118 G HN 0.272 nan 8.290 nan 0.000 0.545 119 Y N 0.367 120.710 120.300 0.070 0.000 2.242 119 Y HA -0.072 4.478 4.550 0.001 0.000 0.291 119 Y C 3.108 179.095 175.900 0.145 0.000 1.137 119 Y CA 0.459 58.622 58.100 0.105 0.000 1.181 119 Y CB -0.748 37.762 38.460 0.084 0.000 0.989 119 Y HN 0.214 nan 8.280 nan 0.000 0.527 120 C N 0.107 119.546 119.300 0.231 0.000 2.429 120 C HA -0.173 4.287 4.460 0.001 0.000 0.277 120 C C 2.488 177.613 174.990 0.225 0.000 1.262 120 C CA 1.030 60.158 59.018 0.183 0.000 1.733 120 C CB -1.044 26.750 27.740 0.089 0.000 2.010 120 C HN 0.578 nan 8.230 nan 0.000 0.483 121 N N 0.832 119.633 118.700 0.169 0.000 2.120 121 N HA -0.092 4.649 4.740 0.001 0.000 0.188 121 N C 1.844 177.436 175.510 0.136 0.000 1.024 121 N CA 1.142 54.275 53.050 0.138 0.000 0.852 121 N CB -0.453 38.091 38.487 0.095 0.000 1.003 121 N HN 0.567 nan 8.380 nan 0.000 0.424 122 R N -0.351 120.251 120.500 0.170 0.000 2.081 122 R HA -0.077 4.264 4.340 0.001 0.000 0.235 122 R C 2.032 178.470 176.300 0.230 0.000 1.131 122 R CA 1.011 57.224 56.100 0.187 0.000 0.960 122 R CB -0.465 29.982 30.300 0.245 0.000 0.856 122 R HN 0.210 nan 8.270 nan 0.000 0.436 123 F N 1.315 121.379 119.950 0.190 0.000 2.102 123 F HA -0.132 4.395 4.527 0.001 0.000 0.298 123 F C 1.876 177.637 175.800 -0.065 0.000 1.105 123 F CA 1.387 59.510 58.000 0.205 0.000 1.239 123 F CB -0.120 39.047 39.000 0.279 0.000 0.991 123 F HN -0.105 nan 8.300 nan 0.000 0.474 124 L N -0.135 121.225 121.223 0.229 0.000 2.093 124 L HA -0.167 4.174 4.340 0.001 0.000 0.208 124 L C 2.469 179.266 176.870 -0.122 0.000 1.085 124 L CA 1.233 56.122 54.840 0.082 0.000 0.755 124 L CB -0.742 41.404 42.059 0.144 0.000 0.904 124 L HN 0.260 nan 8.230 nan 0.000 0.435 125 V N -3.606 116.230 119.914 -0.130 0.000 2.488 125 V HA 0.077 4.197 4.120 0.001 0.000 0.246 125 V C 2.319 178.179 176.094 -0.391 0.000 1.046 125 V CA 1.414 63.603 62.300 -0.185 0.000 1.053 125 V CB -1.407 30.360 31.823 -0.094 0.000 0.679 125 V HN 0.316 nan 8.190 nan 0.000 0.458 126 G N 0.066 108.489 108.800 -0.629 0.000 2.408 126 G HA2 -0.171 3.790 3.960 0.001 0.000 0.217 126 G HA3 -0.171 3.790 3.960 0.001 0.000 0.217 126 G C 1.586 175.404 174.900 -1.802 0.000 1.150 126 G CA 1.059 45.365 45.100 -1.323 0.000 0.776 126 G HN 0.537 nan 8.290 nan 0.000 0.542 127 I N -0.122 119.543 120.570 -1.508 0.000 3.251 127 I HA 0.000 4.171 4.170 0.001 0.000 0.277 127 I C 2.640 178.501 176.117 -0.426 0.000 1.268 127 I CA 0.298 61.040 61.300 -0.929 0.000 1.449 127 I CB 0.040 37.568 38.000 -0.788 0.000 1.083 127 I HN 0.216 nan 8.210 nan 0.000 0.464 128 Q N 0.545 120.124 119.800 -0.368 0.000 2.152 128 Q HA -0.215 4.126 4.340 0.001 0.000 0.206 128 Q C 1.058 176.978 176.000 -0.135 0.000 0.985 128 Q CA 1.514 57.200 55.803 -0.194 0.000 0.863 128 Q CB -0.053 28.591 28.738 -0.157 0.000 0.904 128 Q HN 0.485 nan 8.270 nan 0.000 0.422 129 N N -0.216 118.400 118.700 -0.141 0.000 2.322 129 N HA 0.072 4.813 4.740 0.001 0.000 0.194 129 N C -0.386 175.103 175.510 -0.035 0.000 1.126 129 N CA 0.111 53.118 53.050 -0.072 0.000 0.845 129 N CB 0.596 39.048 38.487 -0.057 0.000 0.976 129 N HN -0.018 nan 8.380 nan 0.000 0.475 130 S N 0.136 115.813 115.700 -0.039 0.000 2.614 130 S HA 0.201 4.672 4.470 0.001 0.000 0.265 130 S C 0.556 175.162 174.600 0.010 0.000 1.303 130 S CA -0.513 57.697 58.200 0.015 0.000 1.000 130 S CB 0.858 64.087 63.200 0.050 0.000 0.935 130 S HN 0.113 nan 8.310 nan 0.000 0.551 131 S N 2.233 117.946 115.700 0.022 0.000 2.558 131 S HA 0.011 4.482 4.470 0.001 0.000 0.293 131 S C 0.328 174.937 174.600 0.014 0.000 1.292 131 S CA -0.215 57.994 58.200 0.015 0.000 1.063 131 S CB 0.032 63.242 63.200 0.017 0.000 0.831 131 S HN 0.492 nan 8.310 nan 0.000 0.499 132 E N 2.046 122.251 120.200 0.009 0.000 2.373 132 E HA 0.369 4.719 4.350 0.001 0.000 0.267 132 E C 0.203 176.811 176.600 0.014 0.000 1.032 132 E CA -0.022 56.384 56.400 0.010 0.000 0.889 132 E CB 1.119 30.822 29.700 0.005 0.000 0.984 132 E HN 0.736 nan 8.360 nan 0.000 0.425 133 S N 0.516 116.227 115.700 0.019 0.000 2.615 133 S HA 0.201 4.671 4.470 0.001 0.000 0.268 133 S C 0.523 175.138 174.600 0.025 0.000 1.146 133 S CA -0.828 57.385 58.200 0.021 0.000 0.818 133 S CB 0.940 64.154 63.200 0.024 0.000 1.111 133 S HN 0.412 nan 8.310 nan 0.000 0.465 134 E N 0.820 121.033 120.200 0.022 0.000 2.110 134 E HA -0.122 4.229 4.350 0.001 0.000 0.193 134 E C 1.480 178.102 176.600 0.036 0.000 0.988 134 E CA 1.198 57.612 56.400 0.023 0.000 0.804 134 E CB -0.191 29.518 29.700 0.015 0.000 0.745 134 E HN 0.559 nan 8.360 nan 0.000 0.458 135 K N 0.952 121.377 120.400 0.041 0.000 2.057 135 K HA -0.160 4.160 4.320 0.001 0.000 0.207 135 K C 2.195 178.848 176.600 0.089 0.000 1.049 135 K CA 1.040 57.363 56.287 0.060 0.000 0.931 135 K CB -0.072 32.462 32.500 0.057 0.000 0.714 135 K HN -0.047 nan 8.250 nan 0.000 0.440 136 K N 0.717 121.164 120.400 0.079 0.000 2.032 136 K HA -0.151 4.169 4.320 0.001 0.000 0.209 136 K C 1.916 178.573 176.600 0.095 0.000 1.048 136 K CA 1.894 58.236 56.287 0.093 0.000 0.927 136 K CB -0.090 32.444 32.500 0.057 0.000 0.712 136 K HN 0.017 nan 8.250 nan 0.000 0.441 137 T N 0.989 115.581 114.554 0.064 0.000 2.746 137 T HA -0.150 4.201 4.350 0.001 0.000 0.267 137 T C 1.196 175.937 174.700 0.068 0.000 1.039 137 T CA 0.840 62.972 62.100 0.055 0.000 1.142 137 T CB -0.181 68.706 68.868 0.033 0.000 0.866 137 T HN 0.327 nan 8.240 nan 0.000 0.444 141 A N 1.115 123.988 122.820 0.089 0.000 1.933 141 A HA -0.192 4.129 4.320 0.001 0.000 0.218 141 A C 1.915 179.541 177.584 0.070 0.000 1.175 141 A CA 2.221 54.293 52.037 0.058 0.000 0.628 141 A CB -0.514 18.508 19.000 0.038 0.000 0.814 141 A HN 0.545 nan 8.150 nan 0.000 0.444 142 E N -0.279 119.961 120.200 0.067 0.000 2.051 142 E HA -0.113 4.237 4.350 0.001 0.000 0.192 142 E C 2.345 178.932 176.600 -0.021 0.000 0.991 142 E CA 0.958 57.389 56.400 0.051 0.000 0.799 142 E CB -0.306 29.442 29.700 0.080 0.000 0.748 142 E HN 0.620 nan 8.360 nan 0.000 0.449 143 A N 1.515 124.283 122.820 -0.087 0.000 1.933 143 A HA -0.193 4.128 4.320 0.001 0.000 0.218 143 A C 2.071 179.633 177.584 -0.036 0.000 1.175 143 A CA 1.301 53.249 52.037 -0.148 0.000 0.628 143 A CB -0.370 18.538 19.000 -0.153 0.000 0.814 143 A HN 0.076 nan 8.150 nan 0.000 0.444 144 R N -1.917 118.590 120.500 0.011 0.000 2.075 144 R HA -0.076 4.265 4.340 0.001 0.000 0.232 144 R C 2.011 178.270 176.300 -0.068 0.000 1.126 144 R CA 1.473 57.553 56.100 -0.033 0.000 0.963 144 R CB -0.512 29.752 30.300 -0.061 0.000 0.858 144 R HN 0.610 nan 8.270 nan 0.000 0.435 145 F N 1.705 121.583 119.950 -0.121 0.000 2.069 145 F HA -0.185 4.343 4.527 0.001 0.000 0.298 145 F C 1.833 177.578 175.800 -0.093 0.000 1.113 145 F CA 1.500 59.451 58.000 -0.082 0.000 1.214 145 F CB -0.323 38.633 39.000 -0.073 0.000 0.978 145 F HN -0.118 nan 8.300 nan 0.000 0.474 146 L N 0.143 121.247 121.223 -0.198 0.000 2.046 146 L HA -0.215 4.125 4.340 0.001 0.000 0.208 146 L C 2.780 179.503 176.870 -0.245 0.000 1.077 146 L CA 1.820 56.492 54.840 -0.281 0.000 0.747 146 L CB -0.760 41.184 42.059 -0.192 0.000 0.896 146 L HN 0.150 nan 8.230 nan 0.000 0.432 147 R N 0.363 120.780 120.500 -0.138 0.000 2.081 147 R HA -0.177 4.164 4.340 0.001 0.000 0.235 147 R C 2.310 178.610 176.300 -0.001 0.000 1.131 147 R CA 1.491 57.569 56.100 -0.036 0.000 0.960 147 R CB -0.253 30.113 30.300 0.109 0.000 0.856 147 R HN 0.332 nan 8.270 nan 0.000 0.436 148 A N 0.332 123.068 122.820 -0.141 0.000 1.972 148 A HA -0.156 4.165 4.320 0.001 0.000 0.219 148 A C 2.195 179.665 177.584 -0.189 0.000 1.169 148 A CA 1.950 53.827 52.037 -0.267 0.000 0.635 148 A CB -0.973 17.365 19.000 -1.104 0.000 0.810 148 A HN 0.682 nan 8.150 nan 0.000 0.446 149 T N -2.511 111.873 114.554 -0.283 0.000 2.788 149 T HA -0.205 4.145 4.350 0.001 0.000 0.268 149 T C 1.805 176.446 174.700 -0.098 0.000 1.044 149 T CA 1.497 63.445 62.100 -0.253 0.000 1.139 149 T CB -0.360 68.175 68.868 -0.555 0.000 0.867 149 T HN 0.439 nan 8.240 nan 0.000 0.454 150 Q N 0.365 120.068 119.800 -0.162 0.000 2.079 150 Q HA -0.032 4.309 4.340 0.001 0.000 0.200 150 Q C 2.138 177.964 176.000 -0.291 0.000 0.974 150 Q CA 1.499 57.180 55.803 -0.205 0.000 0.840 150 Q CB -0.758 27.776 28.738 -0.341 0.000 0.898 150 Q HN 0.689 nan 8.270 nan 0.000 0.430 151 Y N -0.044 120.187 120.300 -0.115 0.000 2.293 151 Y HA -0.182 4.369 4.550 0.001 0.000 0.291 151 Y C 2.090 177.937 175.900 -0.088 0.000 1.137 151 Y CA 0.829 58.857 58.100 -0.120 0.000 1.202 151 Y CB -0.611 37.810 38.460 -0.064 0.000 0.990 151 Y HN 0.123 nan 8.280 nan 0.000 0.537 152 F N -0.567 119.350 119.950 -0.054 0.000 2.095 152 F HA -0.306 4.221 4.527 0.001 0.000 0.298 152 F C 1.774 177.344 175.800 -0.385 0.000 1.104 152 F CA 1.589 59.498 58.000 -0.151 0.000 1.232 152 F CB -0.815 38.119 39.000 -0.110 0.000 0.987 152 F HN 0.002 nan 8.300 nan 0.000 0.475 153 Y N 0.403 120.368 120.300 -0.558 0.000 2.220 153 Y HA -0.114 4.437 4.550 0.001 0.000 0.291 153 Y C 2.366 177.794 175.900 -0.785 0.000 1.129 153 Y CA 1.441 58.887 58.100 -1.090 0.000 1.161 153 Y CB -0.918 36.260 38.460 -2.137 0.000 0.997 153 Y HN 0.054 nan 8.280 nan 0.000 0.522 154 L N -0.623 120.455 121.223 -0.243 0.000 2.012 154 L HA -0.284 4.057 4.340 0.001 0.000 0.210 154 L C 2.646 179.541 176.870 0.043 0.000 1.073 154 L CA 1.387 56.294 54.840 0.112 0.000 0.748 154 L CB -0.891 41.173 42.059 0.009 0.000 0.891 154 L HN 0.234 nan 8.230 nan 0.000 0.431 155 A N -1.045 121.712 122.820 -0.104 0.000 2.015 155 A HA -0.160 4.161 4.320 0.001 0.000 0.219 155 A C 2.469 179.874 177.584 -0.298 0.000 1.163 155 A CA 1.855 53.817 52.037 -0.125 0.000 0.646 155 A CB -0.458 18.481 19.000 -0.101 0.000 0.806 155 A HN 0.391 nan 8.150 nan 0.000 0.448 156 S N -1.664 113.689 115.700 -0.577 0.000 2.402 156 S HA -0.059 4.411 4.470 0.001 0.000 0.229 156 S C 1.486 175.570 174.600 -0.859 0.000 1.021 156 S CA 1.558 59.261 58.200 -0.828 0.000 0.974 156 S CB -0.324 62.152 63.200 -1.206 0.000 0.800 156 S HN 0.741 nan 8.310 nan 0.000 0.484 157 Y N -1.516 118.498 120.300 -0.477 0.000 2.678 157 Y HA 0.394 4.945 4.550 0.001 0.000 0.274 157 Y C 1.569 177.118 175.900 -0.585 0.000 1.114 157 Y CA -0.638 56.935 58.100 -0.878 0.000 1.274 157 Y CB -0.630 36.724 38.460 -1.843 0.000 1.438 157 Y HN 0.141 nan 8.280 nan 0.000 0.493 158 F N 0.511 120.477 119.950 0.027 0.000 2.416 158 F HA 0.048 4.575 4.527 0.001 0.000 0.296 158 F C 1.477 177.364 175.800 0.146 0.000 1.099 158 F CA 1.081 59.221 58.000 0.233 0.000 1.427 158 F CB -0.153 39.117 39.000 0.451 0.000 1.079 158 F HN -0.115 nan 8.300 nan 0.000 0.536 159 K N -1.481 119.048 120.400 0.216 0.000 8.679 159 K HA -0.245 4.075 4.320 0.001 0.000 0.496 159 K C -0.353 176.321 176.600 0.123 0.000 0.364 159 K CA 1.767 58.112 56.287 0.097 0.000 1.960 159 K CB -1.409 31.127 32.500 0.060 0.000 0.676 159 K HN 0.174 nan 8.250 nan 0.000 0.974 160 N N 1.593 120.396 118.700 0.171 0.000 2.511 160 N HA 0.379 5.119 4.740 0.001 0.000 0.249 160 N C -0.533 175.097 175.510 0.199 0.000 0.971 160 N CA 0.018 53.150 53.050 0.137 0.000 0.938 160 N CB 1.773 40.324 38.487 0.107 0.000 1.131 160 N HN 0.294 nan 8.380 nan 0.000 0.505 161 V N -0.115 119.907 119.914 0.180 0.000 3.159 161 V HA 0.712 4.832 4.120 0.001 0.000 0.308 161 V C -2.938 173.250 176.094 0.157 0.000 1.190 161 V CA -2.622 59.824 62.300 0.243 0.000 1.037 161 V CB 2.317 34.308 31.823 0.280 0.000 1.060 161 V HN 0.175 nan 8.190 nan 0.000 0.437 162 P HA 0.294 nan 4.420 nan 0.000 0.267 162 P C -0.831 176.525 177.300 0.094 0.000 1.205 162 P CA 0.117 63.258 63.100 0.068 0.000 0.765 162 P CB 0.408 32.105 31.700 -0.006 0.000 0.828 163 L N 6.188 127.340 121.223 -0.118 0.000 2.287 163 L HA 0.286 4.627 4.340 0.001 0.000 0.280 163 L C -0.991 175.692 176.870 -0.311 0.000 1.055 163 L CA -0.231 54.351 54.840 -0.431 0.000 0.863 163 L CB 0.270 41.929 42.059 -0.667 0.000 1.245 163 L HN 0.024 nan 8.230 nan 0.000 0.432 164 V N 5.570 125.431 119.914 -0.089 0.000 2.370 164 V HA 0.384 4.504 4.120 0.001 0.000 0.283 164 V C 0.567 176.655 176.094 -0.009 0.000 1.023 164 V CA -0.296 61.997 62.300 -0.011 0.000 0.857 164 V CB 1.244 33.123 31.823 0.092 0.000 0.985 164 V HN 0.789 nan 8.190 nan 0.000 0.443 165 E N 2.220 122.397 120.200 -0.038 0.000 2.453 165 E HA 0.181 4.531 4.350 0.001 0.000 0.211 165 E C 0.071 176.702 176.600 0.052 0.000 0.897 165 E CA -0.137 56.285 56.400 0.037 0.000 1.063 165 E CB 0.587 30.312 29.700 0.043 0.000 1.080 165 E HN 0.616 nan 8.360 nan 0.000 0.512 166 N N 0.849 119.562 118.700 0.022 0.000 2.472 166 N HA 0.213 4.953 4.740 0.001 0.000 0.289 166 N C -0.554 174.964 175.510 0.014 0.000 1.156 166 N CA -0.437 52.623 53.050 0.017 0.000 0.940 166 N CB 1.825 40.313 38.487 0.001 0.000 1.200 166 N HN -0.198 nan 8.380 nan 0.000 0.511 167 V N 2.204 122.124 119.914 0.011 0.000 2.470 167 V HA 0.185 4.305 4.120 0.001 0.000 0.276 167 V C 0.440 176.530 176.094 -0.006 0.000 1.040 167 V CA -0.084 62.219 62.300 0.004 0.000 1.008 167 V CB -0.272 31.556 31.823 0.009 0.000 0.990 167 V HN 0.327 nan 8.190 nan 0.000 0.477 168 L N 4.590 125.804 121.223 -0.015 0.000 2.330 168 L HA 0.594 4.935 4.340 0.001 0.000 0.271 168 L C 0.751 177.607 176.870 -0.023 0.000 1.013 168 L CA -0.655 54.173 54.840 -0.020 0.000 0.816 168 L CB 2.266 44.309 42.059 -0.026 0.000 1.287 168 L HN 0.721 nan 8.230 nan 0.000 0.435 169 T N -1.839 112.704 114.554 -0.019 0.000 2.788 169 T HA 0.169 4.519 4.350 0.001 0.000 0.287 169 T C 1.317 176.002 174.700 -0.023 0.000 1.007 169 T CA -0.041 62.048 62.100 -0.018 0.000 1.005 169 T CB 1.267 70.127 68.868 -0.013 0.000 1.012 169 T HN 0.721 nan 8.240 nan 0.000 0.530 170 G N -0.098 108.689 108.800 -0.021 0.000 2.440 170 G HA2 -0.100 3.861 3.960 0.001 0.000 0.218 170 G HA3 -0.100 3.861 3.960 0.001 0.000 0.218 170 G C 1.736 176.623 174.900 -0.022 0.000 1.154 170 G CA 1.195 46.282 45.100 -0.022 0.000 0.767 170 G HN 1.053 nan 8.290 nan 0.000 0.552 171 E N 0.993 121.182 120.200 -0.018 0.000 2.051 171 E HA -0.145 4.206 4.350 0.001 0.000 0.192 171 E C 2.152 178.739 176.600 -0.021 0.000 0.991 171 E CA 1.648 58.037 56.400 -0.018 0.000 0.799 171 E CB -0.763 28.929 29.700 -0.014 0.000 0.748 171 E HN 0.679 nan 8.360 nan 0.000 0.449 172 E N -0.367 119.820 120.200 -0.021 0.000 2.110 172 E HA -0.069 4.282 4.350 0.001 0.000 0.193 172 E C 2.461 179.042 176.600 -0.032 0.000 0.988 172 E CA 0.822 57.207 56.400 -0.024 0.000 0.804 172 E CB -0.206 29.480 29.700 -0.022 0.000 0.745 172 E HN 0.543 nan 8.360 nan 0.000 0.458 173 A N 1.521 124.319 122.820 -0.037 0.000 2.019 173 A HA -0.167 4.154 4.320 0.001 0.000 0.219 173 A C 1.651 179.206 177.584 -0.050 0.000 1.164 173 A CA 1.202 53.208 52.037 -0.052 0.000 0.644 173 A CB -0.258 18.708 19.000 -0.056 0.000 0.805 173 A HN 0.137 nan 8.150 nan 0.000 0.449 174 N N 0.257 118.935 118.700 -0.035 0.000 2.461 174 N HA 0.004 4.744 4.740 0.001 0.000 0.188 174 N C 0.311 175.805 175.510 -0.027 0.000 1.134 174 N CA 0.380 53.412 53.050 -0.030 0.000 0.878 174 N CB 0.001 38.474 38.487 -0.025 0.000 0.972 174 N HN 0.487 nan 8.380 nan 0.000 0.456 175 N N 0.050 118.734 118.700 -0.027 0.000 2.194 175 N HA 0.042 4.783 4.740 0.001 0.000 0.231 175 N C 0.038 175.534 175.510 -0.023 0.000 1.247 175 N CA -0.015 53.022 53.050 -0.022 0.000 0.884 175 N CB 1.785 40.260 38.487 -0.020 0.000 1.146 175 N HN -0.013 nan 8.380 nan 0.000 0.516 176 V N 0.608 120.504 119.914 -0.030 0.000 3.096 176 V HA 0.343 4.463 4.120 0.001 0.000 0.306 176 V C 0.937 177.021 176.094 -0.017 0.000 1.088 176 V CA -0.319 61.962 62.300 -0.031 0.000 1.129 176 V CB 0.460 32.254 31.823 -0.047 0.000 1.014 176 V HN 0.214 nan 8.190 nan 0.000 0.486 177 T N 0.801 115.346 114.554 -0.016 0.000 2.952 177 T HA 0.550 4.901 4.350 0.001 0.000 0.286 177 T C -0.319 174.384 174.700 0.005 0.000 1.024 177 T CA -1.024 61.073 62.100 -0.004 0.000 1.029 177 T CB 1.323 70.185 68.868 -0.010 0.000 1.094 177 T HN 0.803 nan 8.240 nan 0.000 0.515 178 K N 0.920 121.334 120.400 0.024 0.000 2.237 178 K HA 0.462 4.782 4.320 0.001 0.000 0.270 178 K C -0.159 176.445 176.600 0.006 0.000 1.015 178 K CA -0.426 55.885 56.287 0.040 0.000 0.949 178 K CB 0.716 33.255 32.500 0.065 0.000 0.976 178 K HN 0.566 nan 8.250 nan 0.000 0.472 179 T N 1.174 115.724 114.554 -0.007 0.000 2.855 179 T HA 0.163 4.514 4.350 0.001 0.000 0.281 179 T C -0.109 174.582 174.700 -0.014 0.000 1.007 179 T CA -0.777 61.298 62.100 -0.041 0.000 1.009 179 T CB 1.326 70.126 68.868 -0.114 0.000 0.983 179 T HN 0.696 nan 8.240 nan 0.000 0.455 180 S N 2.334 118.025 115.700 -0.014 0.000 2.584 180 S HA 0.056 4.527 4.470 0.001 0.000 0.270 180 S C 1.397 175.993 174.600 -0.007 0.000 1.346 180 S CA -0.501 57.699 58.200 -0.000 0.000 1.018 180 S CB 0.693 63.890 63.200 -0.004 0.000 0.899 180 S HN 0.823 nan 8.310 nan 0.000 0.542 181 Q N 1.566 121.368 119.800 0.002 0.000 2.112 181 Q HA -0.202 4.139 4.340 0.001 0.000 0.206 181 Q C 2.273 178.262 176.000 -0.019 0.000 0.987 181 Q CA 1.801 57.598 55.803 -0.011 0.000 0.858 181 Q CB -0.759 27.965 28.738 -0.023 0.000 0.905 181 Q HN 0.978 nan 8.270 nan 0.000 0.420 182 A N 0.898 123.707 122.820 -0.019 0.000 1.902 182 A HA -0.215 4.106 4.320 0.001 0.000 0.217 182 A C 1.666 179.246 177.584 -0.006 0.000 1.181 182 A CA 1.852 53.879 52.037 -0.018 0.000 0.623 182 A CB -0.546 18.443 19.000 -0.019 0.000 0.818 182 A HN 0.443 nan 8.150 nan 0.000 0.443 183 D N -0.131 120.263 120.400 -0.010 0.000 2.144 183 D HA -0.065 4.576 4.640 0.001 0.000 0.200 183 D C 1.851 178.150 176.300 -0.001 0.000 0.978 183 D CA 0.948 54.944 54.000 -0.008 0.000 0.833 183 D CB -0.288 40.493 40.800 -0.030 0.000 0.961 183 D HN 0.531 nan 8.370 nan 0.000 0.470 184 I N 0.485 121.036 120.570 -0.032 0.000 2.226 184 I HA -0.223 3.947 4.170 0.001 0.000 0.245 184 I C 2.345 178.516 176.117 0.090 0.000 1.100 184 I CA 0.689 61.965 61.300 -0.040 0.000 1.374 184 I CB -0.137 37.825 38.000 -0.064 0.000 1.057 184 I HN -0.029 nan 8.210 nan 0.000 0.413 185 L N 0.408 121.670 121.223 0.065 0.000 2.083 185 L HA -0.206 4.135 4.340 0.001 0.000 0.209 185 L C 2.545 179.474 176.870 0.098 0.000 1.083 185 L CA 1.434 56.330 54.840 0.093 0.000 0.752 185 L CB -0.570 41.514 42.059 0.042 0.000 0.899 185 L HN 0.183 nan 8.230 nan 0.000 0.433 186 K N -0.848 119.596 120.400 0.073 0.000 2.057 186 K HA -0.250 4.071 4.320 0.001 0.000 0.207 186 K C 1.930 178.582 176.600 0.087 0.000 1.049 186 K CA 1.932 58.256 56.287 0.061 0.000 0.931 186 K CB -0.329 32.197 32.500 0.044 0.000 0.714 186 K HN 0.313 nan 8.250 nan 0.000 0.440 187 W N 1.143 122.387 121.300 -0.093 0.000 2.358 187 W HA -0.260 4.401 4.660 0.001 0.000 0.303 187 W C 1.968 178.393 176.519 -0.157 0.000 1.208 187 W CA 1.139 58.404 57.345 -0.133 0.000 1.274 187 W CB -0.317 29.030 29.460 -0.189 0.000 1.138 187 W HN 0.032 nan 8.180 nan 0.000 0.515 188 C N -0.472 118.899 119.300 0.119 0.000 2.425 188 C HA -0.197 4.263 4.460 0.001 0.000 0.277 188 C C 2.758 177.662 174.990 -0.143 0.000 1.280 188 C CA 1.216 60.156 59.018 -0.131 0.000 1.744 188 C CB -1.386 26.439 27.740 0.142 0.000 1.989 188 C HN 0.266 nan 8.230 nan 0.000 0.491 189 V N 0.714 120.635 119.914 0.012 0.000 2.287 189 V HA -0.258 3.863 4.120 0.001 0.000 0.248 189 V C 2.515 178.567 176.094 -0.071 0.000 1.053 189 V CA 2.674 64.993 62.300 0.032 0.000 1.027 189 V CB -1.162 30.674 31.823 0.022 0.000 0.646 189 V HN 0.603 nan 8.190 nan 0.000 0.447 190 T N -0.664 113.788 114.554 -0.172 0.000 2.708 190 T HA -0.175 4.176 4.350 0.001 0.000 0.266 190 T C 1.893 176.401 174.700 -0.320 0.000 1.037 190 T CA 1.466 63.431 62.100 -0.226 0.000 1.146 190 T CB -0.244 68.464 68.868 -0.267 0.000 0.865 190 T HN 0.457 nan 8.240 nan 0.000 0.435 191 E N 0.617 120.478 120.200 -0.565 0.000 2.047 191 E HA -0.032 4.318 4.350 0.001 0.000 0.191 191 E C 2.006 178.388 176.600 -0.364 0.000 0.987 191 E CA 0.969 56.989 56.400 -0.635 0.000 0.799 191 E CB -0.418 28.612 29.700 -1.116 0.000 0.752 191 E HN 0.483 nan 8.360 nan 0.000 0.449 192 F N 1.376 121.218 119.950 -0.180 0.000 2.186 192 F HA -0.108 4.419 4.527 0.001 0.000 0.299 192 F C 2.587 178.349 175.800 -0.063 0.000 1.090 192 F CA 1.110 59.068 58.000 -0.071 0.000 1.307 192 F CB -0.984 37.992 39.000 -0.040 0.000 1.019 192 F HN -0.034 nan 8.300 nan 0.000 0.489 193 T N -0.180 114.420 114.554 0.077 0.000 2.737 193 T HA -0.153 4.198 4.350 0.001 0.000 0.265 193 T C 2.334 177.030 174.700 -0.006 0.000 1.038 193 T CA 1.381 63.495 62.100 0.022 0.000 1.144 193 T CB -0.649 68.211 68.868 -0.013 0.000 0.866 193 T HN 0.265 nan 8.240 nan 0.000 0.434 194 A N 1.385 124.176 122.820 -0.048 0.000 1.898 194 A HA 0.200 4.520 4.320 0.001 0.000 0.216 194 A C 2.627 180.196 177.584 -0.025 0.000 1.181 194 A CA 1.772 53.777 52.037 -0.053 0.000 0.620 194 A CB -1.071 17.869 19.000 -0.100 0.000 0.819 194 A HN 0.497 nan 8.150 nan 0.000 0.442 195 A N 0.019 122.836 122.820 -0.006 0.000 1.877 195 A HA 0.149 4.470 4.320 0.001 0.000 0.216 195 A C 2.540 180.140 177.584 0.027 0.000 1.186 195 A CA 2.179 54.237 52.037 0.035 0.000 0.620 195 A CB -1.166 17.906 19.000 0.120 0.000 0.822 195 A HN 1.107 nan 8.150 nan 0.000 0.443 196 A N -0.023 122.821 122.820 0.039 0.000 1.917 196 A HA 0.048 4.369 4.320 0.001 0.000 0.219 196 A C 2.508 180.089 177.584 -0.005 0.000 1.182 196 A CA 2.438 54.478 52.037 0.005 0.000 0.633 196 A CB -1.130 17.877 19.000 0.012 0.000 0.819 196 A HN 1.207 nan 8.150 nan 0.000 0.448 197 A N -0.797 122.022 122.820 -0.002 0.000 1.978 197 A HA -0.166 4.155 4.320 0.001 0.000 0.220 197 A C 1.426 179.007 177.584 -0.005 0.000 1.170 197 A CA 1.937 53.971 52.037 -0.005 0.000 0.636 197 A CB -0.329 18.667 19.000 -0.008 0.000 0.810 197 A HN 0.440 nan 8.150 nan 0.000 0.448 198 D N -1.163 119.235 120.400 -0.003 0.000 2.440 198 D HA 0.303 4.944 4.640 0.001 0.000 0.216 198 D C -0.161 176.140 176.300 0.000 0.000 1.150 198 D CA 0.019 54.020 54.000 0.002 0.000 0.832 198 D CB 0.265 41.071 40.800 0.009 0.000 0.992 198 D HN 0.334 nan 8.370 nan 0.000 0.502 199 L N 1.623 122.837 121.223 -0.014 0.000 2.343 199 L HA 0.390 4.731 4.340 0.001 0.000 0.275 199 L C -2.144 174.710 176.870 -0.026 0.000 1.056 199 L CA -1.933 52.890 54.840 -0.029 0.000 0.804 199 L CB 1.320 43.336 42.059 -0.073 0.000 1.203 199 L HN -0.279 nan 8.230 nan 0.000 0.440 200 P HA 0.081 nan 4.420 nan 0.000 0.271 200 P C -1.017 176.271 177.300 -0.020 0.000 1.218 200 P CA -0.475 62.610 63.100 -0.025 0.000 0.780 200 P CB 0.340 32.019 31.700 -0.035 0.000 0.901 201 R N 2.031 122.528 120.500 -0.004 0.000 2.738 201 R HA 0.104 4.445 4.340 0.001 0.000 0.268 201 R C 0.796 177.124 176.300 0.048 0.000 1.062 201 R CA -0.331 55.786 56.100 0.029 0.000 1.158 201 R CB -0.335 29.983 30.300 0.029 0.000 1.046 201 R HN 0.290 nan 8.270 nan 0.000 0.493 202 F N 2.259 122.175 119.950 -0.057 0.000 2.120 202 F HA -0.286 4.241 4.527 0.001 0.000 0.300 202 F C 2.381 178.151 175.800 -0.049 0.000 1.095 202 F CA 2.595 60.562 58.000 -0.053 0.000 1.249 202 F CB -0.200 38.763 39.000 -0.062 0.000 0.995 202 F HN 0.767 nan 8.300 nan 0.000 0.480 203 S N -0.029 115.754 115.700 0.138 0.000 2.447 203 S HA -0.042 4.429 4.470 0.001 0.000 0.233 203 S C 1.876 176.435 174.600 -0.068 0.000 1.006 203 S CA 0.613 58.836 58.200 0.038 0.000 0.957 203 S CB -0.834 62.407 63.200 0.069 0.000 0.773 203 S HN 0.420 nan 8.310 nan 0.000 0.507 204 A N 0.789 123.565 122.820 -0.073 0.000 2.275 204 A HA 0.430 4.751 4.320 0.001 0.000 0.212 204 A C 0.614 178.128 177.584 -0.117 0.000 1.201 204 A CA -0.263 51.727 52.037 -0.078 0.000 0.843 204 A CB -0.181 18.791 19.000 -0.046 0.000 0.873 204 A HN 0.491 nan 8.150 nan 0.000 0.492 205 I N 2.849 123.302 120.570 -0.195 0.000 2.308 205 I HA 0.201 4.372 4.170 0.001 0.000 0.293 205 I C -2.032 173.963 176.117 -0.205 0.000 1.078 205 I CA -2.204 58.967 61.300 -0.214 0.000 1.292 205 I CB -0.052 37.764 38.000 -0.305 0.000 1.423 205 I HN 0.152 nan 8.210 nan 0.000 0.493 206 P HA 0.221 nan 4.420 nan 0.000 0.276 206 P C 0.647 177.879 177.300 -0.114 0.000 1.261 206 P CA -0.416 62.615 63.100 -0.115 0.000 0.800 206 P CB 1.131 32.781 31.700 -0.082 0.000 1.066 207 A N 1.135 123.900 122.820 -0.092 0.000 1.948 207 A HA -0.114 4.207 4.320 0.001 0.000 0.220 207 A C 2.255 179.795 177.584 -0.074 0.000 1.177 207 A CA 2.155 54.145 52.037 -0.078 0.000 0.636 207 A CB -1.841 17.121 19.000 -0.063 0.000 0.815 207 A HN 0.692 nan 8.150 nan 0.000 0.449 208 G N -1.014 107.743 108.800 -0.073 0.000 2.559 208 G HA2 -0.069 3.892 3.960 0.001 0.000 0.216 208 G HA3 -0.069 3.892 3.960 0.001 0.000 0.216 208 G C 1.091 175.937 174.900 -0.091 0.000 1.126 208 G CA 0.750 45.806 45.100 -0.074 0.000 0.778 208 G HN 0.670 nan 8.290 nan 0.000 0.543 209 E N 0.168 120.307 120.200 -0.102 0.000 2.451 209 E HA 0.384 4.735 4.350 0.001 0.000 0.194 209 E C 0.944 177.456 176.600 -0.147 0.000 1.027 209 E CA -0.539 55.785 56.400 -0.126 0.000 0.914 209 E CB 0.658 30.288 29.700 -0.117 0.000 1.054 209 E HN 0.322 nan 8.360 nan 0.000 0.461 210 A N 0.537 123.296 122.820 -0.102 0.000 2.566 210 A HA 0.306 4.626 4.320 0.001 0.000 0.245 210 A C 1.389 178.902 177.584 -0.119 0.000 1.056 210 A CA 1.101 53.122 52.037 -0.026 0.000 0.757 210 A CB -0.273 18.765 19.000 0.064 0.000 0.979 210 A HN 0.425 nan 8.150 nan 0.000 0.508 211 G N 2.184 110.788 108.800 -0.327 0.000 2.254 211 G HA2 -0.191 3.770 3.960 0.001 0.000 0.225 211 G HA3 -0.191 3.770 3.960 0.001 0.000 0.225 211 G C 0.502 175.119 174.900 -0.471 0.000 1.003 211 G CA 0.072 44.847 45.100 -0.541 0.000 0.622 211 G HN 0.834 nan 8.290 nan 0.000 0.507 212 R N 1.200 121.480 120.500 -0.366 0.000 2.594 212 R HA 0.572 4.913 4.340 0.001 0.000 0.272 212 R C 0.733 177.030 176.300 -0.004 0.000 1.074 212 R CA 0.418 56.369 56.100 -0.248 0.000 1.105 212 R CB 0.517 30.700 30.300 -0.194 0.000 1.008 212 R HN 0.747 nan 8.270 nan 0.000 0.472 213 A N 2.411 125.336 122.820 0.176 0.000 2.454 213 A HA 0.220 4.541 4.320 0.001 0.000 0.260 213 A C 0.742 178.219 177.584 -0.179 0.000 1.106 213 A CA -0.575 51.394 52.037 -0.113 0.000 0.780 213 A CB -0.194 18.458 19.000 -0.579 0.000 1.044 213 A HN 0.903 nan 8.150 nan 0.000 0.498 214 C N 1.955 121.153 119.300 -0.171 0.000 2.354 214 C HA 0.622 5.083 4.460 0.001 0.000 0.381 214 C C 1.777 176.681 174.990 -0.144 0.000 1.240 214 C CA -0.658 58.298 59.018 -0.104 0.000 2.089 214 C CB 1.035 28.783 27.740 0.014 0.000 2.234 214 C HN 1.065 nan 8.230 nan 0.000 0.544 215 K N 0.269 120.627 120.400 -0.070 0.000 2.059 215 K HA -0.254 4.067 4.320 0.001 0.000 0.212 215 K C 2.045 178.612 176.600 -0.054 0.000 1.050 215 K CA 2.588 58.841 56.287 -0.057 0.000 0.927 215 K CB -0.256 32.233 32.500 -0.019 0.000 0.714 215 K HN 0.814 nan 8.250 nan 0.000 0.447 216 Q N -0.137 119.654 119.800 -0.015 0.000 2.170 216 Q HA -0.074 4.267 4.340 0.001 0.000 0.203 216 Q C 1.909 177.897 176.000 -0.021 0.000 0.976 216 Q CA 1.590 57.390 55.803 -0.005 0.000 0.858 216 Q CB -0.183 28.562 28.738 0.011 0.000 0.907 216 Q HN 0.467 nan 8.270 nan 0.000 0.433 217 A N 0.644 123.422 122.820 -0.070 0.000 1.877 217 A HA -0.103 4.217 4.320 0.001 0.000 0.216 217 A C 2.265 179.805 177.584 -0.073 0.000 1.186 217 A CA 1.654 53.622 52.037 -0.114 0.000 0.620 217 A CB -1.002 17.773 19.000 -0.376 0.000 0.822 217 A HN 0.391 nan 8.150 nan 0.000 0.443 218 A N -0.305 122.396 122.820 -0.199 0.000 1.902 218 A HA -0.020 4.300 4.320 0.001 0.000 0.217 218 A C 2.146 179.704 177.584 -0.043 0.000 1.181 218 A CA 1.465 53.519 52.037 0.028 0.000 0.623 218 A CB -0.610 18.432 19.000 0.069 0.000 0.818 218 A HN 0.472 nan 8.150 nan 0.000 0.443 219 L N -0.857 120.330 121.223 -0.060 0.000 2.131 219 L HA -0.176 4.165 4.340 0.001 0.000 0.210 219 L C 3.031 179.793 176.870 -0.180 0.000 1.092 219 L CA 0.935 55.717 54.840 -0.097 0.000 0.759 219 L CB -0.491 41.534 42.059 -0.056 0.000 0.903 219 L HN 0.441 nan 8.230 nan 0.000 0.435 220 A N -0.275 122.475 122.820 -0.116 0.000 1.898 220 A HA -0.160 4.160 4.320 0.001 0.000 0.216 220 A C 2.022 179.375 177.584 -0.385 0.000 1.181 220 A CA 1.241 53.211 52.037 -0.110 0.000 0.620 220 A CB -0.698 18.276 19.000 -0.043 0.000 0.819 220 A HN 0.291 nan 8.150 nan 0.000 0.442 221 F N -0.659 118.961 119.950 -0.549 0.000 2.234 221 F HA -0.098 4.430 4.527 0.001 0.000 0.299 221 F C 2.023 177.212 175.800 -1.019 0.000 1.087 221 F CA 1.206 58.581 58.000 -1.042 0.000 1.340 221 F CB -0.291 37.748 39.000 -1.602 0.000 1.031 221 F HN 0.269 nan 8.300 nan 0.000 0.500 222 L N 0.460 121.325 121.223 -0.597 0.000 2.012 222 L HA -0.091 4.250 4.340 0.001 0.000 0.210 222 L C 2.460 179.151 176.870 -0.298 0.000 1.073 222 L CA 2.308 56.993 54.840 -0.258 0.000 0.748 222 L CB -1.495 40.488 42.059 -0.127 0.000 0.891 222 L HN 0.121 nan 8.230 nan 0.000 0.431 223 G N -0.865 107.607 108.800 -0.547 0.000 2.440 223 G HA2 -0.278 3.683 3.960 0.001 0.000 0.218 223 G HA3 -0.278 3.683 3.960 0.001 0.000 0.218 223 G C 1.756 176.460 174.900 -0.327 0.000 1.154 223 G CA 0.864 45.427 45.100 -0.895 0.000 0.767 223 G HN 0.423 nan 8.290 nan 0.000 0.552 224 R N -0.322 120.093 120.500 -0.142 0.000 2.096 224 R HA -0.040 4.301 4.340 0.001 0.000 0.235 224 R C 2.847 179.347 176.300 0.335 0.000 1.127 224 R CA 1.584 57.793 56.100 0.182 0.000 0.968 224 R CB -0.627 29.537 30.300 -0.226 0.000 0.861 224 R HN 0.291 nan 8.270 nan 0.000 0.440 225 T N 0.869 115.531 114.554 0.180 0.000 2.708 225 T HA -0.128 4.222 4.350 0.001 0.000 0.266 225 T C 1.465 176.235 174.700 0.117 0.000 1.037 225 T CA 0.819 63.099 62.100 0.301 0.000 1.146 225 T CB -0.220 68.832 68.868 0.306 0.000 0.865 225 T HN 0.252 nan 8.240 nan 0.000 0.435 229 Q N 1.024 120.700 119.800 -0.207 0.000 2.436 229 Q HA -0.073 4.267 4.340 0.001 0.000 0.209 229 Q C -0.033 175.777 176.000 -0.316 0.000 0.965 229 Q CA 0.429 56.109 55.803 -0.204 0.000 0.910 229 Q CB 0.212 28.863 28.738 -0.145 0.000 0.980 229 Q HN 0.103 nan 8.270 nan 0.000 0.491 230 K N 0.623 120.670 120.400 -0.589 0.000 3.160 230 K HA -0.163 4.158 4.320 0.001 0.000 0.280 230 K C -0.805 175.308 176.600 -0.812 0.000 1.154 230 K CA 0.937 56.648 56.287 -0.960 0.000 0.822 230 K CB -1.589 30.696 32.500 -0.359 0.000 1.239 230 K HN 0.212 nan 8.250 nan 0.000 0.489 231 D N -0.411 119.652 120.400 -0.561 0.000 2.639 231 D HA 0.163 4.804 4.640 0.001 0.000 0.233 231 D C 0.664 176.865 176.300 -0.164 0.000 1.161 231 D CA -0.487 53.363 54.000 -0.250 0.000 1.003 231 D CB -0.321 40.401 40.800 -0.130 0.000 1.034 231 D HN 0.280 nan 8.370 nan 0.000 0.514 232 W N 1.960 123.290 121.300 0.050 0.000 2.374 232 W HA -0.056 4.604 4.660 0.001 0.000 0.288 232 W C 2.402 178.960 176.519 0.065 0.000 1.218 232 W CA 0.225 57.610 57.345 0.067 0.000 1.245 232 W CB 0.060 29.552 29.460 0.053 0.000 1.126 232 W HN 0.257 nan 8.180 nan 0.000 0.545 233 K N 0.386 120.932 120.400 0.244 0.000 2.026 233 K HA -0.164 4.157 4.320 0.001 0.000 0.208 233 K C 2.068 178.741 176.600 0.121 0.000 1.048 233 K CA 1.862 58.244 56.287 0.158 0.000 0.929 233 K CB -0.336 32.228 32.500 0.106 0.000 0.713 233 K HN -0.048 nan 8.250 nan 0.000 0.439 234 S N -0.138 115.607 115.700 0.075 0.000 2.402 234 S HA -0.055 4.416 4.470 0.001 0.000 0.229 234 S C 1.844 176.456 174.600 0.020 0.000 1.021 234 S CA 1.054 59.274 58.200 0.033 0.000 0.974 234 S CB -0.165 63.034 63.200 -0.003 0.000 0.800 234 S HN 0.614 nan 8.310 nan 0.000 0.484 235 G N 1.471 110.300 108.800 0.048 0.000 2.402 235 G HA2 -0.029 3.932 3.960 0.001 0.000 0.216 235 G HA3 -0.029 3.932 3.960 0.001 0.000 0.216 235 G C 1.577 176.563 174.900 0.143 0.000 1.162 235 G CA 0.799 45.906 45.100 0.011 0.000 0.777 235 G HN 0.553 nan 8.290 nan 0.000 0.539 236 A N 0.835 123.840 122.820 0.308 0.000 1.908 236 A HA -0.079 4.242 4.320 0.001 0.000 0.218 236 A C 2.208 180.036 177.584 0.406 0.000 1.181 236 A CA 2.241 54.557 52.037 0.465 0.000 0.627 236 A CB -0.455 18.750 19.000 0.341 0.000 0.818 236 A HN 0.423 nan 8.150 nan 0.000 0.445 237 K N -0.381 120.146 120.400 0.212 0.000 2.057 237 K HA -0.078 4.243 4.320 0.001 0.000 0.207 237 K C 2.164 178.815 176.600 0.085 0.000 1.049 237 K CA 1.254 57.626 56.287 0.141 0.000 0.931 237 K CB -0.359 32.185 32.500 0.074 0.000 0.714 237 K HN 0.356 nan 8.250 nan 0.000 0.440 238 A N 0.660 123.463 122.820 -0.029 0.000 1.877 238 A HA -0.138 4.183 4.320 0.001 0.000 0.216 238 A C 1.911 179.436 177.584 -0.099 0.000 1.186 238 A CA 1.462 53.412 52.037 -0.144 0.000 0.620 238 A CB -0.817 17.978 19.000 -0.342 0.000 0.822 238 A HN 0.351 nan 8.150 nan 0.000 0.443 239 F N -0.841 119.155 119.950 0.077 0.000 2.146 239 F HA -0.067 4.461 4.527 0.001 0.000 0.298 239 F C 2.237 177.987 175.800 -0.085 0.000 1.096 239 F CA 1.415 59.434 58.000 0.031 0.000 1.275 239 F CB -1.179 37.890 39.000 0.116 0.000 1.008 239 F HN 0.478 nan 8.300 nan 0.000 0.480 240 H N 0.092 119.134 119.070 -0.048 0.000 2.387 240 H HA -0.145 4.412 4.556 0.001 0.000 0.299 240 H C 1.781 177.035 175.328 -0.124 0.000 1.090 240 H CA 2.000 57.853 56.048 -0.325 0.000 1.332 240 H CB -0.232 29.331 29.762 -0.332 0.000 1.386 240 H HN 0.020 nan 8.280 nan 0.000 0.516 241 D N 0.328 120.757 120.400 0.047 0.000 2.149 241 D HA -0.105 4.535 4.640 0.001 0.000 0.198 241 D C 1.008 177.289 176.300 -0.032 0.000 0.990 241 D CA 0.893 54.905 54.000 0.019 0.000 0.839 241 D CB -0.185 40.630 40.800 0.025 0.000 0.948 241 D HN 0.411 nan 8.370 nan 0.000 0.460 245 L N 0.977 122.159 121.223 -0.068 0.000 2.127 245 L HA -0.084 4.256 4.340 0.001 0.000 0.211 245 L C 1.606 178.440 176.870 -0.059 0.000 1.089 245 L CA 1.845 56.658 54.840 -0.046 0.000 0.757 245 L CB -0.302 41.735 42.059 -0.037 0.000 0.899 245 L HN 0.507 nan 8.230 nan 0.000 0.434 246 G N -0.960 107.783 108.800 -0.094 0.000 2.143 246 G HA2 -0.267 3.694 3.960 0.001 0.000 0.249 246 G HA3 -0.267 3.694 3.960 0.001 0.000 0.249 246 G C 0.404 175.227 174.900 -0.129 0.000 0.981 246 G CA 0.503 45.540 45.100 -0.104 0.000 0.665 246 G HN 0.359 nan 8.290 nan 0.000 0.528 247 D N 0.068 120.375 120.400 -0.154 0.000 2.333 247 D HA 0.110 4.751 4.640 0.001 0.000 0.208 247 D C 1.072 177.180 176.300 -0.321 0.000 0.984 247 D CA 0.553 54.481 54.000 -0.121 0.000 0.873 247 D CB 0.139 40.956 40.800 0.028 0.000 0.935 247 D HN 0.645 nan 8.370 nan 0.000 0.521 248 N N -0.333 118.017 118.700 -0.583 0.000 2.362 248 N HA 0.690 5.431 4.740 0.001 0.000 0.299 248 N C -1.009 173.926 175.510 -0.959 0.000 1.170 248 N CA -0.623 51.865 53.050 -0.935 0.000 0.825 248 N CB 2.420 40.129 38.487 -1.297 0.000 1.299 248 N HN -0.081 nan 8.380 nan 0.000 0.502 249 A N 0.529 122.932 122.820 -0.695 0.000 2.612 249 A HA 0.454 4.775 4.320 0.001 0.000 0.293 249 A C -1.489 176.086 177.584 -0.015 0.000 1.075 249 A CA -0.630 51.260 52.037 -0.244 0.000 0.680 249 A CB 0.849 19.767 19.000 -0.136 0.000 1.279 249 A HN 0.491 nan 8.150 nan 0.000 0.411 250 I N 2.233 122.885 120.570 0.137 0.000 2.533 250 I HA 0.046 4.217 4.170 0.001 0.000 0.284 250 I C 0.601 176.734 176.117 0.026 0.000 1.109 250 I CA 0.108 61.470 61.300 0.102 0.000 1.412 250 I CB -0.031 38.033 38.000 0.106 0.000 1.396 250 I HN 0.754 nan 8.210 nan 0.000 0.543 251 N N 4.481 123.176 118.700 -0.009 0.000 2.518 251 N HA 0.209 4.950 4.740 0.001 0.000 0.266 251 N C 0.966 176.469 175.510 -0.013 0.000 1.196 251 N CA 0.233 53.261 53.050 -0.038 0.000 0.947 251 N CB 1.341 39.770 38.487 -0.096 0.000 1.098 251 N HN 0.662 nan 8.380 nan 0.000 0.450 252 A N 3.275 126.087 122.820 -0.013 0.000 1.933 252 A HA -0.144 4.176 4.320 0.001 0.000 0.218 252 A C 0.983 178.570 177.584 0.006 0.000 1.175 252 A CA 1.123 53.164 52.037 0.006 0.000 0.628 252 A CB -0.460 18.541 19.000 0.003 0.000 0.814 252 A HN 0.769 nan 8.150 nan 0.000 0.444 253 N N -1.243 117.434 118.700 -0.038 0.000 2.437 253 N HA 0.202 4.943 4.740 0.001 0.000 0.259 253 N C 0.102 175.547 175.510 -0.107 0.000 0.983 253 N CA -0.341 52.663 53.050 -0.076 0.000 0.937 253 N CB 0.869 39.292 38.487 -0.107 0.000 1.122 253 N HN 0.323 nan 8.380 nan 0.000 0.499 254 Y N 3.907 124.067 120.300 -0.233 0.000 2.153 254 Y HA -0.137 4.414 4.550 0.001 0.000 0.289 254 Y C 2.118 177.864 175.900 -0.255 0.000 1.127 254 Y CA 1.748 59.739 58.100 -0.181 0.000 1.131 254 Y CB 0.266 38.701 38.460 -0.042 0.000 0.995 254 Y HN 0.631 nan 8.280 nan 0.000 0.505 255 Q N 0.034 119.671 119.800 -0.271 0.000 2.135 255 Q HA -0.244 4.096 4.340 0.001 0.000 0.204 255 Q C 1.921 177.386 176.000 -0.892 0.000 0.981 255 Q CA 1.985 57.536 55.803 -0.418 0.000 0.856 255 Q CB -0.216 28.288 28.738 -0.391 0.000 0.902 255 Q HN 0.627 nan 8.270 nan 0.000 0.425 256 E N 0.421 120.196 120.200 -0.709 0.000 2.418 256 E HA -0.095 4.255 4.350 0.001 0.000 0.197 256 E C 1.755 178.013 176.600 -0.569 0.000 1.026 256 E CA 0.199 56.221 56.400 -0.630 0.000 0.862 256 E CB 0.006 29.553 29.700 -0.254 0.000 0.799 256 E HN 0.352 nan 8.360 nan 0.000 0.518 257 L N -0.361 120.405 121.223 -0.762 0.000 2.265 257 L HA -0.137 4.203 4.340 0.001 0.000 0.215 257 L C 1.014 177.276 176.870 -1.015 0.000 1.117 257 L CA 0.939 55.184 54.840 -0.992 0.000 0.782 257 L CB -0.074 41.066 42.059 -1.531 0.000 0.914 257 L HN 0.163 nan 8.230 nan 0.000 0.441 258 F N -2.572 117.137 119.950 -0.403 0.000 2.698 258 F HA 0.254 4.782 4.527 0.001 0.000 0.304 258 F C -0.115 175.720 175.800 0.057 0.000 1.108 258 F CA -0.778 57.086 58.000 -0.226 0.000 1.263 258 F CB 0.047 38.736 39.000 -0.518 0.000 1.013 258 F HN -0.174 nan 8.300 nan 0.000 0.532 259 Y N 1.285 121.592 120.300 0.011 0.000 2.409 259 Y HA 0.386 4.937 4.550 0.001 0.000 0.339 259 Y C -1.588 174.305 175.900 -0.012 0.000 1.033 259 Y CA -3.988 54.125 58.100 0.021 0.000 1.094 259 Y CB 0.798 39.255 38.460 -0.005 0.000 1.210 259 Y HN -0.244 nan 8.280 nan 0.000 0.456 260 P HA -0.148 nan 4.420 nan 0.000 0.218 260 P C 1.234 178.553 177.300 0.032 0.000 1.149 260 P CA 2.031 65.176 63.100 0.075 0.000 0.817 260 P CB 0.181 31.925 31.700 0.074 0.000 0.785 261 S N -1.046 114.682 115.700 0.047 0.000 2.461 261 S HA -0.054 4.416 4.470 0.001 0.000 0.228 261 S C 1.680 176.280 174.600 0.000 0.000 1.005 261 S CA 1.615 59.824 58.200 0.016 0.000 0.942 261 S CB -1.584 61.624 63.200 0.013 0.000 0.776 261 S HN 0.320 nan 8.310 nan 0.000 0.514 262 T N -3.496 111.065 114.554 0.012 0.000 2.975 262 T HA 0.395 4.746 4.350 0.001 0.000 0.257 262 T C 1.792 176.421 174.700 -0.118 0.000 1.003 262 T CA 0.367 62.443 62.100 -0.039 0.000 0.932 262 T CB -0.146 68.717 68.868 -0.010 0.000 1.087 262 T HN 0.360 nan 8.240 nan 0.000 0.512 263 G N 2.225 110.939 108.800 -0.143 0.000 2.509 263 G HA2 -0.030 3.931 3.960 0.001 0.000 0.218 263 G HA3 -0.030 3.931 3.960 0.001 0.000 0.218 263 G C 1.507 176.177 174.900 -0.383 0.000 1.124 263 G CA 1.310 46.253 45.100 -0.261 0.000 0.776 263 G HN 0.670 nan 8.290 nan 0.000 0.547 264 T N -3.494 110.857 114.554 -0.337 0.000 3.054 264 T HA 0.253 4.604 4.350 0.001 0.000 0.255 264 T C 1.712 176.320 174.700 -0.153 0.000 1.035 264 T CA 0.520 62.401 62.100 -0.366 0.000 0.941 264 T CB 0.484 69.153 68.868 -0.331 0.000 1.026 264 T HN -0.006 nan 8.240 nan 0.000 0.533 265 S N 2.241 117.870 115.700 -0.118 0.000 2.577 265 S HA 0.247 4.718 4.470 0.001 0.000 0.219 265 S C 0.427 175.006 174.600 -0.036 0.000 0.962 265 S CA -0.632 57.529 58.200 -0.065 0.000 0.921 265 S CB -0.271 62.893 63.200 -0.061 0.000 0.789 265 S HN 0.909 nan 8.310 nan 0.000 0.497 266 N N 0.259 118.942 118.700 -0.029 0.000 2.531 266 N HA 0.380 5.120 4.740 0.001 0.000 0.290 266 N C -0.349 175.206 175.510 0.075 0.000 1.257 266 N CA -0.997 52.042 53.050 -0.017 0.000 0.863 266 N CB 0.741 39.176 38.487 -0.087 0.000 1.320 266 N HN -0.247 nan 8.380 nan 0.000 0.538 267 K N -0.973 119.430 120.400 0.005 0.000 2.397 267 K HA 0.078 4.399 4.320 0.001 0.000 0.202 267 K C 0.337 176.746 176.600 -0.318 0.000 1.022 267 K CA 0.120 56.359 56.287 -0.081 0.000 1.141 267 K CB 0.294 32.727 32.500 -0.111 0.000 0.857 267 K HN 0.701 nan 8.250 nan 0.000 0.514 268 E N 0.674 120.773 120.200 -0.170 0.000 2.244 268 E HA 0.021 4.372 4.350 0.001 0.000 0.196 268 E C -0.078 176.467 176.600 -0.092 0.000 0.939 268 E CA 0.122 56.439 56.400 -0.138 0.000 0.884 268 E CB 0.461 30.112 29.700 -0.082 0.000 0.850 268 E HN 0.050 nan 8.360 nan 0.000 0.481 269 N N 1.680 120.361 118.700 -0.031 0.000 2.415 269 N HA 0.100 4.840 4.740 0.001 0.000 0.250 269 N C 0.499 176.194 175.510 0.309 0.000 1.127 269 N CA 0.219 53.326 53.050 0.096 0.000 0.945 269 N CB 0.876 39.371 38.487 0.014 0.000 1.196 269 N HN 0.270 nan 8.380 nan 0.000 0.499 270 I N 0.567 121.258 120.570 0.203 0.000 2.277 270 I HA -0.008 4.163 4.170 0.001 0.000 0.243 270 I C 0.309 176.614 176.117 0.314 0.000 1.094 270 I CA 0.889 62.329 61.300 0.234 0.000 1.393 270 I CB 0.145 38.194 38.000 0.083 0.000 1.078 270 I HN 0.275 nan 8.210 nan 0.000 0.417 271 F N 1.123 121.110 119.950 0.061 0.000 2.569 271 F HA 0.504 5.031 4.527 0.001 0.000 0.312 271 F C -0.978 174.788 175.800 -0.057 0.000 1.109 271 F CA -1.140 56.777 58.000 -0.139 0.000 0.919 271 F CB 1.459 40.414 39.000 -0.075 0.000 1.211 271 F HN -0.018 nan 8.300 nan 0.000 0.446 272 Y N 4.222 124.072 120.300 -0.751 0.000 2.689 272 Y HA 0.723 5.274 4.550 0.001 0.000 0.333 272 Y C -2.042 173.503 175.900 -0.592 0.000 1.208 272 Y CA -1.976 55.834 58.100 -0.483 0.000 1.055 272 Y CB 0.687 39.024 38.460 -0.204 0.000 1.304 272 Y HN 0.292 nan 8.280 nan 0.000 0.455 273 I N 2.589 123.117 120.570 -0.071 0.000 2.355 273 I HA 0.346 4.517 4.170 0.001 0.000 0.288 273 I C -0.488 175.591 176.117 -0.063 0.000 0.999 273 I CA -0.650 60.566 61.300 -0.140 0.000 1.163 273 I CB 1.243 39.176 38.000 -0.111 0.000 1.316 273 I HN 0.813 nan 8.210 nan 0.000 0.454 274 Q N 6.019 125.755 119.800 -0.107 0.000 2.290 274 Q HA 0.405 4.746 4.340 0.001 0.000 0.259 274 Q C -1.861 174.007 176.000 -0.220 0.000 0.941 274 Q CA -0.493 55.275 55.803 -0.058 0.000 0.912 274 Q CB 1.252 29.995 28.738 0.009 0.000 1.244 274 Q HN 0.477 nan 8.270 nan 0.000 0.441 275 Y N 3.519 123.850 120.300 0.052 0.000 2.331 275 Y HA 0.418 4.969 4.550 0.001 0.000 0.338 275 Y C -0.456 175.475 175.900 0.052 0.000 0.992 275 Y CA -0.724 57.413 58.100 0.062 0.000 1.121 275 Y CB 1.242 39.750 38.460 0.079 0.000 1.184 275 Y HN 0.459 nan 8.280 nan 0.000 0.469 276 L N 3.818 125.156 121.223 0.193 0.000 2.333 276 L HA 0.332 4.673 4.340 0.001 0.000 0.280 276 L C 1.170 178.182 176.870 0.237 0.000 1.004 276 L CA -0.606 54.340 54.840 0.177 0.000 0.820 276 L CB 1.862 43.990 42.059 0.115 0.000 1.247 276 L HN 0.757 nan 8.230 nan 0.000 0.416 277 E N 1.241 121.545 120.200 0.174 0.000 2.209 277 E HA -0.221 4.129 4.350 0.001 0.000 0.196 277 E C 0.517 177.189 176.600 0.120 0.000 0.993 277 E CA 1.285 57.762 56.400 0.129 0.000 0.819 277 E CB 0.011 29.757 29.700 0.077 0.000 0.745 277 E HN 0.606 nan 8.360 nan 0.000 0.477 278 N N -0.608 118.186 118.700 0.156 0.000 2.461 278 N HA 0.035 4.775 4.740 0.001 0.000 0.188 278 N C -0.054 175.363 175.510 -0.154 0.000 1.134 278 N CA 0.693 53.742 53.050 -0.002 0.000 0.878 278 N CB 0.077 38.521 38.487 -0.071 0.000 0.972 278 N HN 0.340 nan 8.380 nan 0.000 0.456 279 Y N -0.242 120.085 120.300 0.045 0.000 2.641 279 Y HA 0.433 4.984 4.550 0.001 0.000 0.108 279 Y C 0.407 176.349 175.900 0.069 0.000 0.887 279 Y CA -0.589 57.539 58.100 0.048 0.000 1.812 279 Y CB 0.180 38.663 38.460 0.039 0.000 1.148 279 Y HN -0.279 nan 8.280 nan 0.000 0.271 280 L N 2.003 123.402 121.223 0.293 0.000 2.321 280 L HA 0.496 4.836 4.340 0.001 0.000 0.272 280 L C 0.281 177.337 176.870 0.310 0.000 1.050 280 L CA -0.627 54.358 54.840 0.241 0.000 0.893 280 L CB 0.090 42.277 42.059 0.212 0.000 1.272 280 L HN 0.428 nan 8.230 nan 0.000 0.435 281 G N 0.866 109.806 108.800 0.233 0.000 2.539 281 G HA2 0.249 4.210 3.960 0.001 0.000 0.258 281 G HA3 0.249 4.210 3.960 0.001 0.000 0.258 281 G C -0.129 174.861 174.900 0.150 0.000 1.202 281 G CA -0.154 45.066 45.100 0.199 0.000 0.851 281 G HN 0.340 nan 8.290 nan 0.000 0.556 282 T N -0.899 113.630 114.554 -0.042 0.000 2.845 282 T HA 0.471 4.821 4.350 0.001 0.000 0.288 282 T C 1.388 175.986 174.700 -0.170 0.000 0.980 282 T CA 0.279 62.192 62.100 -0.311 0.000 1.071 282 T CB 1.040 69.414 68.868 -0.822 0.000 0.941 282 T HN 0.577 nan 8.240 nan 0.000 0.487 283 G N 3.668 112.413 108.800 -0.092 0.000 3.141 283 G HA2 0.084 4.045 3.960 0.001 0.000 0.218 283 G HA3 0.084 4.045 3.960 0.001 0.000 0.218 283 G C 1.241 175.861 174.900 -0.466 0.000 1.170 283 G CA -0.064 44.944 45.100 -0.154 0.000 0.769 283 G HN 0.670 nan 8.290 nan 0.000 0.546 284 L N 1.553 122.297 121.223 -0.797 0.000 2.042 284 L HA 0.039 4.379 4.340 0.001 0.000 0.210 284 L C -0.042 176.689 176.870 -0.232 0.000 1.076 284 L CA 2.043 56.361 54.840 -0.869 0.000 0.749 284 L CB -0.774 40.883 42.059 -0.670 0.000 0.893 284 L HN 0.046 nan 8.230 nan 0.000 0.432 285 P HA -0.215 nan 4.420 nan 0.000 0.215 285 P C 1.468 178.611 177.300 -0.262 0.000 1.157 285 P CA 1.374 64.424 63.100 -0.084 0.000 0.868 285 P CB -0.047 31.615 31.700 -0.062 0.000 0.788 286 Q N -0.739 118.843 119.800 -0.364 0.000 2.096 286 Q HA -0.235 4.106 4.340 0.001 0.000 0.204 286 Q C 2.029 177.620 176.000 -0.681 0.000 0.982 286 Q CA 1.919 57.334 55.803 -0.648 0.000 0.850 286 Q CB -1.080 27.182 28.738 -0.793 0.000 0.901 286 Q HN 0.385 nan 8.270 nan 0.000 0.422 287 H N -2.054 116.789 119.070 -0.378 0.000 2.403 287 H HA 0.200 4.756 4.556 0.001 0.000 0.298 287 H C 1.098 176.438 175.328 0.020 0.000 1.059 287 H CA 0.901 56.906 56.048 -0.072 0.000 1.363 287 H CB 0.353 30.137 29.762 0.036 0.000 1.410 287 H HN 0.375 nan 8.280 nan 0.000 0.528 288 A N -0.165 122.713 122.820 0.096 0.000 2.419 288 A HA 0.236 4.557 4.320 0.001 0.000 0.233 288 A C 0.458 178.014 177.584 -0.046 0.000 1.217 288 A CA -0.334 51.781 52.037 0.129 0.000 0.944 288 A CB 0.323 19.499 19.000 0.292 0.000 1.025 288 A HN 0.093 nan 8.150 nan 0.000 0.524 289 L N 1.228 122.308 121.223 -0.238 0.000 2.472 289 L HA 0.239 4.580 4.340 0.001 0.000 0.260 289 L C 1.240 178.047 176.870 -0.106 0.000 1.209 289 L CA -0.149 54.511 54.840 -0.300 0.000 0.817 289 L CB 0.869 42.748 42.059 -0.299 0.000 1.106 289 L HN 0.442 nan 8.230 nan 0.000 0.479 290 S N 0.356 116.020 115.700 -0.059 0.000 2.707 290 S HA 0.413 4.884 4.470 0.001 0.000 0.276 290 S C 0.939 175.600 174.600 0.102 0.000 1.179 290 S CA -0.201 58.036 58.200 0.061 0.000 0.992 290 S CB 1.530 64.806 63.200 0.126 0.000 1.030 290 S HN 0.670 nan 8.310 nan 0.000 0.554 291 A N 1.448 124.360 122.820 0.153 0.000 1.940 291 A HA -0.152 4.169 4.320 0.001 0.000 0.219 291 A C 2.156 179.803 177.584 0.105 0.000 1.176 291 A CA 1.920 54.036 52.037 0.132 0.000 0.631 291 A CB -1.143 17.939 19.000 0.136 0.000 0.814 291 A HN 1.002 nan 8.150 nan 0.000 0.446 292 K N -1.071 119.407 120.400 0.131 0.000 2.280 292 K HA -0.135 4.185 4.320 0.001 0.000 0.202 292 K C -0.033 176.609 176.600 0.070 0.000 1.047 292 K CA 1.647 57.996 56.287 0.104 0.000 0.942 292 K CB -0.164 32.420 32.500 0.140 0.000 0.739 292 K HN 0.313 nan 8.250 nan 0.000 0.457 293 D N 0.048 120.488 120.400 0.066 0.000 2.462 293 D HA 0.120 4.761 4.640 0.001 0.000 0.221 293 D C 0.503 176.784 176.300 -0.032 0.000 1.173 293 D CA 0.560 54.571 54.000 0.018 0.000 0.831 293 D CB 1.057 41.888 40.800 0.053 0.000 1.001 293 D HN 0.508 nan 8.370 nan 0.000 0.499 294 G N 0.585 109.375 108.800 -0.016 0.000 2.157 294 G HA2 -0.175 3.785 3.960 0.001 0.000 0.248 294 G HA3 -0.175 3.785 3.960 0.001 0.000 0.248 294 G C 0.656 175.478 174.900 -0.131 0.000 0.979 294 G CA -0.092 44.976 45.100 -0.053 0.000 0.650 294 G HN 0.572 nan 8.290 nan 0.000 0.529 295 G N -2.192 106.547 108.800 -0.102 0.000 2.601 295 G HA2 0.520 4.481 3.960 0.001 0.000 0.317 295 G HA3 0.520 4.481 3.960 0.001 0.000 0.317 295 G C 0.404 175.339 174.900 0.057 0.000 1.246 295 G CA -0.411 44.573 45.100 -0.194 0.000 1.012 295 G HN 0.170 nan 8.290 nan 0.000 0.494 296 W N -0.318 121.012 121.300 0.050 0.000 3.220 296 W HA 0.275 4.936 4.660 0.001 0.000 0.328 296 W C 1.073 177.654 176.519 0.103 0.000 1.205 296 W CA -0.551 56.847 57.345 0.088 0.000 1.773 296 W CB -0.832 28.704 29.460 0.127 0.000 1.086 296 W HN 0.513 nan 8.180 nan 0.000 0.622 297 S N 1.391 117.243 115.700 0.254 0.000 3.682 297 S HA -0.236 4.235 4.470 0.001 0.000 0.354 297 S C 0.988 175.693 174.600 0.174 0.000 1.034 297 S CA 0.829 59.127 58.200 0.162 0.000 1.084 297 S CB -1.806 61.479 63.200 0.142 0.000 0.903 297 S HN 0.222 nan 8.310 nan 0.000 0.470 298 L N 0.738 122.100 121.223 0.232 0.000 2.109 298 L HA 0.151 4.492 4.340 0.001 0.000 0.207 298 L C 0.771 177.689 176.870 0.079 0.000 1.086 298 L CA 1.723 56.667 54.840 0.174 0.000 0.760 298 L CB 0.007 42.184 42.059 0.196 0.000 0.910 298 L HN 0.378 nan 8.230 nan 0.000 0.437 299 V N 1.876 121.881 119.914 0.151 0.000 2.389 299 V HA 0.185 4.306 4.120 0.001 0.000 0.264 299 V C -0.464 175.694 176.094 0.106 0.000 1.049 299 V CA -0.231 62.199 62.300 0.215 0.000 0.932 299 V CB 0.134 32.153 31.823 0.326 0.000 1.011 299 V HN 0.386 nan 8.190 nan 0.000 0.475 300 N N 6.410 125.139 118.700 0.048 0.000 2.623 300 N HA 0.359 5.100 4.740 0.001 0.000 0.256 300 N C -2.944 172.691 175.510 0.207 0.000 1.045 300 N CA -1.498 51.632 53.050 0.134 0.000 0.863 300 N CB 2.215 40.809 38.487 0.179 0.000 1.182 300 N HN 0.377 nan 8.380 nan 0.000 0.523 301 P HA -0.000 nan 4.420 nan 0.000 0.267 301 P C -0.754 176.690 177.300 0.240 0.000 1.200 301 P CA 0.010 63.217 63.100 0.178 0.000 0.772 301 P CB 0.685 32.426 31.700 0.068 0.000 0.855 302 A N 2.343 125.273 122.820 0.182 0.000 2.281 302 A HA 0.614 4.934 4.320 0.001 0.000 0.329 302 A C 1.502 179.203 177.584 0.195 0.000 1.122 302 A CA 0.070 52.254 52.037 0.244 0.000 0.850 302 A CB 0.495 19.626 19.000 0.219 0.000 1.207 302 A HN 0.494 nan 8.150 nan 0.000 0.495 303 A N 0.185 123.236 122.820 0.384 0.000 1.917 303 A HA -0.209 4.112 4.320 0.001 0.000 0.219 303 A C 1.586 179.349 177.584 0.298 0.000 1.182 303 A CA 2.637 54.943 52.037 0.448 0.000 0.633 303 A CB -0.885 18.443 19.000 0.546 0.000 0.819 303 A HN 0.940 nan 8.150 nan 0.000 0.448 304 D N -1.065 119.478 120.400 0.239 0.000 2.178 304 D HA -0.129 4.511 4.640 0.001 0.000 0.201 304 D C 1.721 178.064 176.300 0.072 0.000 0.980 304 D CA 1.190 55.288 54.000 0.163 0.000 0.842 304 D CB -0.098 40.798 40.800 0.160 0.000 0.948 304 D HN 0.309 nan 8.370 nan 0.000 0.472 305 L N -0.334 120.922 121.223 0.055 0.000 2.023 305 L HA -0.083 4.258 4.340 0.001 0.000 0.205 305 L C 2.015 178.864 176.870 -0.035 0.000 1.073 305 L CA 1.593 56.420 54.840 -0.023 0.000 0.745 305 L CB -1.350 40.719 42.059 0.015 0.000 0.900 305 L HN 0.175 nan 8.230 nan 0.000 0.435 306 Y N 1.126 121.332 120.300 -0.157 0.000 2.139 306 Y HA -0.318 4.233 4.550 0.001 0.000 0.282 306 Y C 2.231 178.017 175.900 -0.190 0.000 1.179 306 Y CA 2.449 60.429 58.100 -0.199 0.000 1.161 306 Y CB -0.380 37.816 38.460 -0.440 0.000 0.970 306 Y HN 0.463 nan 8.280 nan 0.000 0.511 307 E N -1.138 118.831 120.200 -0.386 0.000 2.427 307 E HA -0.106 4.244 4.350 0.001 0.000 0.196 307 E C 2.232 178.652 176.600 -0.300 0.000 1.028 307 E CA 0.699 56.810 56.400 -0.482 0.000 0.864 307 E CB -0.072 29.602 29.700 -0.043 0.000 0.813 307 E HN 0.352 nan 8.360 nan 0.000 0.514 308 S N -0.292 115.262 115.700 -0.243 0.000 2.414 308 S HA -0.036 4.435 4.470 0.001 0.000 0.227 308 S C 0.239 174.761 174.600 -0.129 0.000 1.022 308 S CA 0.118 58.232 58.200 -0.143 0.000 0.958 308 S CB -0.011 63.074 63.200 -0.192 0.000 0.797 308 S HN 0.157 nan 8.310 nan 0.000 0.493 309 Y N 3.180 123.340 120.300 -0.234 0.000 2.610 309 Y HA 0.145 4.696 4.550 0.001 0.000 0.332 309 Y C 0.982 176.750 175.900 -0.220 0.000 1.201 309 Y CA -0.097 57.874 58.100 -0.214 0.000 1.465 309 Y CB 0.177 38.450 38.460 -0.312 0.000 1.283 309 Y HN 0.274 nan 8.280 nan 0.000 0.563 310 E N 1.891 122.117 120.200 0.042 0.000 2.410 310 E HA 0.095 4.446 4.350 0.001 0.000 0.255 310 E C -0.652 175.912 176.600 -0.061 0.000 1.194 310 E CA -0.467 55.923 56.400 -0.017 0.000 0.955 310 E CB 0.424 30.162 29.700 0.064 0.000 0.988 310 E HN 0.352 nan 8.360 nan 0.000 0.461 311 F N 1.151 121.152 119.950 0.085 0.000 2.480 311 F HA 0.012 4.539 4.527 0.001 0.000 0.319 311 F C 1.811 177.633 175.800 0.037 0.000 1.230 311 F CA 0.006 58.048 58.000 0.070 0.000 1.285 311 F CB 0.371 39.413 39.000 0.069 0.000 1.208 311 F HN 0.268 nan 8.300 nan 0.000 0.579 312 K N 0.619 121.168 120.400 0.248 0.000 2.211 312 K HA -0.166 4.155 4.320 0.001 0.000 0.204 312 K C 1.183 177.843 176.600 0.100 0.000 1.047 312 K CA 1.547 57.907 56.287 0.123 0.000 0.935 312 K CB -0.514 32.040 32.500 0.090 0.000 0.728 312 K HN 0.668 nan 8.250 nan 0.000 0.452 313 D N -0.754 119.714 120.400 0.114 0.000 2.336 313 D HA -0.005 4.636 4.640 0.001 0.000 0.229 313 D C 1.067 177.413 176.300 0.077 0.000 1.061 313 D CA 0.822 54.866 54.000 0.073 0.000 0.875 313 D CB -0.049 40.776 40.800 0.042 0.000 0.904 313 D HN 0.256 nan 8.370 nan 0.000 0.525 314 G N 0.154 109.016 108.800 0.103 0.000 2.176 314 G HA2 -0.275 3.686 3.960 0.001 0.000 0.253 314 G HA3 -0.275 3.686 3.960 0.001 0.000 0.253 314 G C 0.486 175.433 174.900 0.078 0.000 0.979 314 G CA 0.566 45.713 45.100 0.079 0.000 0.641 314 G HN 0.786 nan 8.290 nan 0.000 0.530 315 T N -0.479 114.151 114.554 0.127 0.000 2.899 315 T HA 0.633 4.984 4.350 0.001 0.000 0.284 315 T C -2.330 172.456 174.700 0.145 0.000 1.004 315 T CA -1.529 60.645 62.100 0.123 0.000 1.043 315 T CB 2.240 71.189 68.868 0.136 0.000 1.013 315 T HN 0.073 nan 8.240 nan 0.000 0.518 316 P HA 0.228 nan 4.420 nan 0.000 0.271 316 P C -0.555 176.720 177.300 -0.041 0.000 1.218 316 P CA -0.669 62.411 63.100 -0.033 0.000 0.780 316 P CB 0.150 31.802 31.700 -0.081 0.000 0.901 317 F N 2.292 121.999 119.950 -0.404 0.000 2.518 317 F HA 0.347 4.874 4.527 0.001 0.000 0.359 317 F C 0.421 176.026 175.800 -0.325 0.000 1.118 317 F CA 0.853 58.433 58.000 -0.700 0.000 1.287 317 F CB 0.427 38.958 39.000 -0.782 0.000 1.132 317 F HN 0.186 nan 8.300 nan 0.000 0.587 318 S N 4.467 119.385 115.700 -1.304 0.000 2.546 318 S HA 0.309 4.780 4.470 0.001 0.000 0.272 318 S C 0.033 173.892 174.600 -1.235 0.000 1.140 318 S CA -0.651 56.938 58.200 -1.018 0.000 0.920 318 S CB 0.507 63.507 63.200 -0.333 0.000 1.083 318 S HN 0.582 nan 8.310 nan 0.000 0.476 319 Y N 2.040 121.817 120.300 -0.872 0.000 2.403 319 Y HA -0.024 4.527 4.550 0.001 0.000 0.291 319 Y C 1.777 177.557 175.900 -0.199 0.000 1.143 319 Y CA 1.026 58.763 58.100 -0.606 0.000 1.257 319 Y CB 0.067 38.270 38.460 -0.428 0.000 0.984 319 Y HN 0.609 nan 8.280 nan 0.000 0.550 320 D N -0.514 119.867 120.400 -0.031 0.000 2.349 320 D HA -0.074 4.567 4.640 0.001 0.000 0.224 320 D C 0.203 176.521 176.300 0.031 0.000 1.029 320 D CA 0.492 54.510 54.000 0.030 0.000 0.879 320 D CB -0.106 40.693 40.800 -0.002 0.000 0.906 320 D HN 0.334 nan 8.370 nan 0.000 0.528 321 D N 1.019 121.430 120.400 0.018 0.000 2.304 321 D HA 0.043 4.684 4.640 0.001 0.000 0.250 321 D C -1.541 174.792 176.300 0.056 0.000 1.107 321 D CA -1.785 52.217 54.000 0.005 0.000 0.885 321 D CB 2.439 43.234 40.800 -0.008 0.000 1.192 321 D HN -0.111 nan 8.370 nan 0.000 0.436 322 P HA -0.044 nan 4.420 nan 0.000 0.225 322 P C 0.964 178.272 177.300 0.012 0.000 1.148 322 P CA 0.661 63.770 63.100 0.015 0.000 0.779 322 P CB 0.278 31.964 31.700 -0.023 0.000 0.780 323 R N -1.645 118.816 120.500 -0.066 0.000 2.235 323 R HA -0.061 4.280 4.340 0.001 0.000 0.213 323 R C 0.869 177.326 176.300 0.262 0.000 1.059 323 R CA 0.079 56.158 56.100 -0.034 0.000 0.997 323 R CB -0.692 29.373 30.300 -0.391 0.000 0.884 323 R HN 0.217 nan 8.270 nan 0.000 0.462 324 Y N 2.155 122.619 120.300 0.274 0.000 2.650 324 Y HA -0.028 4.523 4.550 0.001 0.000 0.331 324 Y C -0.546 175.500 175.900 0.244 0.000 1.165 324 Y CA -0.700 57.632 58.100 0.387 0.000 1.473 324 Y CB 0.251 38.944 38.460 0.389 0.000 1.224 324 Y HN -0.140 nan 8.280 nan 0.000 0.533 325 D N 9.286 129.516 120.400 -0.284 0.000 2.454 325 D HA 0.280 4.921 4.640 0.001 0.000 0.247 325 D C -2.148 173.840 176.300 -0.519 0.000 1.129 325 D CA -2.371 51.412 54.000 -0.362 0.000 0.877 325 D CB 1.848 42.590 40.800 -0.097 0.000 1.082 325 D HN 0.335 nan 8.370 nan 0.000 0.537 326 P HA -0.099 nan 4.420 nan 0.000 0.225 326 P C 1.053 178.237 177.300 -0.194 0.000 1.148 326 P CA 0.658 63.526 63.100 -0.388 0.000 0.779 326 P CB 0.169 31.713 31.700 -0.260 0.000 0.780 327 S N -2.478 113.134 115.700 -0.147 0.000 2.528 327 S HA 0.056 4.526 4.470 0.001 0.000 0.219 327 S C 0.881 175.480 174.600 -0.003 0.000 0.985 327 S CA -0.065 58.101 58.200 -0.056 0.000 0.914 327 S CB -0.633 62.546 63.200 -0.035 0.000 0.776 327 S HN -0.004 nan 8.310 nan 0.000 0.526 328 N N 0.552 119.237 118.700 -0.025 0.000 2.732 328 N HA 0.283 5.024 4.740 0.001 0.000 0.247 328 N C 0.110 175.607 175.510 -0.022 0.000 1.305 328 N CA -0.268 52.813 53.050 0.051 0.000 0.762 328 N CB 0.511 39.048 38.487 0.083 0.000 1.361 328 N HN 0.187 nan 8.380 nan 0.000 0.545 329 L N 0.540 121.606 121.223 -0.262 0.000 2.265 329 L HA 0.055 4.396 4.340 0.001 0.000 0.215 329 L C 1.935 178.768 176.870 -0.063 0.000 1.117 329 L CA 1.540 56.193 54.840 -0.313 0.000 0.782 329 L CB 0.033 41.526 42.059 -0.944 0.000 0.914 329 L HN 0.511 nan 8.230 nan 0.000 0.441 330 G N -0.581 108.230 108.800 0.018 0.000 3.088 330 G HA2 -0.051 3.910 3.960 0.001 0.000 0.217 330 G HA3 -0.051 3.910 3.960 0.001 0.000 0.217 330 G C 0.663 175.612 174.900 0.081 0.000 1.159 330 G CA -0.359 44.807 45.100 0.110 0.000 0.760 330 G HN 0.137 nan 8.290 nan 0.000 0.550 331 K N 1.150 121.614 120.400 0.107 0.000 2.412 331 K HA 0.120 4.441 4.320 0.001 0.000 0.281 331 K C 0.212 176.896 176.600 0.139 0.000 1.027 331 K CA 0.006 56.355 56.287 0.103 0.000 0.989 331 K CB 0.302 32.858 32.500 0.093 0.000 0.935 331 K HN -0.017 nan 8.250 nan 0.000 0.475 332 D N 1.530 122.001 120.400 0.119 0.000 3.041 332 D HA -0.159 4.482 4.640 0.001 0.000 0.220 332 D C -1.007 175.440 176.300 0.246 0.000 1.157 332 D CA 0.910 55.011 54.000 0.169 0.000 0.876 332 D CB -0.151 40.759 40.800 0.184 0.000 1.107 332 D HN 0.524 nan 8.370 nan 0.000 0.422 333 R N 0.598 121.163 120.500 0.108 0.000 2.873 333 R HA 0.322 4.663 4.340 0.001 0.000 0.264 333 R C -0.037 176.232 176.300 -0.052 0.000 1.026 333 R CA -0.766 55.342 56.100 0.013 0.000 1.002 333 R CB 0.445 30.663 30.300 -0.136 0.000 1.174 333 R HN 0.088 nan 8.270 nan 0.000 0.488 334 D N 2.191 122.558 120.400 -0.055 0.000 2.752 334 D HA -0.079 4.562 4.640 0.001 0.000 0.225 334 D C -1.390 174.771 176.300 -0.231 0.000 1.104 334 D CA -0.584 53.371 54.000 -0.074 0.000 0.832 334 D CB 0.887 41.712 40.800 0.041 0.000 1.161 334 D HN 0.097 nan 8.370 nan 0.000 0.505 335 P HA -0.103 nan 4.420 nan 0.000 0.219 335 P C 1.093 177.855 177.300 -0.898 0.000 1.146 335 P CA 1.044 63.790 63.100 -0.590 0.000 0.808 335 P CB 0.160 31.551 31.700 -0.516 0.000 0.779 336 R N -1.062 119.119 120.500 -0.532 0.000 2.237 336 R HA -0.042 4.298 4.340 0.001 0.000 0.219 336 R C 2.220 178.280 176.300 -0.400 0.000 1.080 336 R CA 0.534 56.395 56.100 -0.398 0.000 0.995 336 R CB -0.886 29.255 30.300 -0.265 0.000 0.875 336 R HN 0.268 nan 8.270 nan 0.000 0.462 337 L N 0.864 121.613 121.223 -0.789 0.000 1.976 337 L HA -0.202 4.139 4.340 0.001 0.000 0.209 337 L C 1.416 178.075 176.870 -0.351 0.000 1.071 337 L CA 1.729 55.912 54.840 -1.095 0.000 0.746 337 L CB -0.184 41.198 42.059 -1.128 0.000 0.890 337 L HN 0.120 nan 8.230 nan 0.000 0.432 338 D N -1.056 119.209 120.400 -0.226 0.000 2.218 338 D HA -0.190 4.450 4.640 0.001 0.000 0.204 338 D C 2.031 178.401 176.300 0.117 0.000 0.976 338 D CA 1.110 55.111 54.000 0.001 0.000 0.853 338 D CB -0.083 40.718 40.800 0.003 0.000 0.939 338 D HN 0.414 nan 8.370 nan 0.000 0.481 339 Y N 0.805 121.130 120.300 0.042 0.000 2.352 339 Y HA -0.059 4.492 4.550 0.001 0.000 0.292 339 Y C 2.517 178.517 175.900 0.167 0.000 1.136 339 Y CA 0.730 58.910 58.100 0.135 0.000 1.227 339 Y CB -0.715 37.851 38.460 0.177 0.000 0.991 339 Y HN -0.052 nan 8.280 nan 0.000 0.545 340 T N 0.059 114.767 114.554 0.257 0.000 3.042 340 T HA 0.243 4.594 4.350 0.001 0.000 0.245 340 T C 0.677 175.483 174.700 0.177 0.000 1.029 340 T CA 0.556 62.772 62.100 0.193 0.000 1.120 340 T CB -0.026 68.965 68.868 0.205 0.000 0.917 340 T HN 0.209 nan 8.240 nan 0.000 0.467 341 I N -0.901 119.772 120.570 0.172 0.000 3.042 341 I HA 0.799 4.969 4.170 0.001 0.000 0.310 341 I C -1.300 174.969 176.117 0.254 0.000 1.117 341 I CA -1.747 59.657 61.300 0.174 0.000 1.003 341 I CB 2.128 40.200 38.000 0.120 0.000 1.228 341 I HN 0.158 nan 8.210 nan 0.000 0.443 342 Y N 1.752 122.085 120.300 0.054 0.000 2.669 342 Y HA 0.885 5.435 4.550 0.001 0.000 0.335 342 Y C -1.516 174.417 175.900 0.054 0.000 1.116 342 Y CA -1.211 56.773 58.100 -0.192 0.000 1.081 342 Y CB 1.121 39.402 38.460 -0.298 0.000 1.297 342 Y HN 0.768 nan 8.280 nan 0.000 0.484 343 Y N -1.880 118.658 120.300 0.396 0.000 2.750 343 Y HA 0.429 4.979 4.550 0.001 0.000 0.335 343 Y C -1.082 175.042 175.900 0.373 0.000 1.252 343 Y CA -2.046 56.222 58.100 0.280 0.000 1.064 343 Y CB 0.289 38.807 38.460 0.096 0.000 1.321 343 Y HN 0.731 nan 8.280 nan 0.000 0.451 344 N N 0.581 119.490 118.700 0.348 0.000 2.359 344 N HA 0.343 5.084 4.740 0.001 0.000 0.261 344 N C 1.047 176.723 175.510 0.276 0.000 1.267 344 N CA 2.482 55.648 53.050 0.193 0.000 0.864 344 N CB 0.525 39.066 38.487 0.090 0.000 1.063 344 N HN 1.333 nan 8.380 nan 0.000 0.474 345 G N 1.279 110.208 108.800 0.214 0.000 2.241 345 G HA2 -0.201 3.759 3.960 0.001 0.000 0.244 345 G HA3 -0.201 3.759 3.960 0.001 0.000 0.244 345 G C 0.284 175.283 174.900 0.165 0.000 0.998 345 G CA 0.326 45.538 45.100 0.187 0.000 0.621 345 G HN 0.980 nan 8.290 nan 0.000 0.519 346 A N 0.950 123.842 122.820 0.120 0.000 2.386 346 A HA 0.632 4.953 4.320 0.001 0.000 0.248 346 A C 0.580 178.195 177.584 0.051 0.000 1.082 346 A CA 0.033 52.060 52.037 -0.016 0.000 0.789 346 A CB 0.286 19.062 19.000 -0.374 0.000 1.025 346 A HN 0.603 nan 8.150 nan 0.000 0.490 347 I N 1.314 121.896 120.570 0.021 0.000 2.365 347 I HA 0.450 4.621 4.170 0.001 0.000 0.291 347 I C -0.243 175.865 176.117 -0.016 0.000 1.004 347 I CA 0.342 61.651 61.300 0.015 0.000 1.311 347 I CB 0.586 38.591 38.000 0.009 0.000 1.401 347 I HN 0.701 nan 8.210 nan 0.000 0.491 351 T N -2.007 112.523 114.554 -0.039 0.000 2.896 351 T HA 0.678 5.029 4.350 0.001 0.000 0.297 351 T C -0.897 173.833 174.700 0.050 0.000 1.108 351 T CA -0.599 61.505 62.100 0.006 0.000 1.004 351 T CB 2.941 71.817 68.868 0.013 0.000 1.159 351 T HN 0.092 nan 8.240 nan 0.000 0.499 352 E N 0.988 121.225 120.200 0.061 0.000 2.344 352 E HA 0.163 4.513 4.350 0.001 0.000 0.270 352 E C -1.167 175.539 176.600 0.178 0.000 1.021 352 E CA -0.653 55.806 56.400 0.100 0.000 0.887 352 E CB 0.403 30.142 29.700 0.065 0.000 0.997 352 E HN 0.615 nan 8.360 nan 0.000 0.429 353 Y N 5.599 125.951 120.300 0.086 0.000 2.436 353 Y HA 0.138 4.689 4.550 0.001 0.000 0.336 353 Y C -0.527 175.462 175.900 0.148 0.000 1.049 353 Y CA -0.154 58.033 58.100 0.144 0.000 1.294 353 Y CB 0.289 38.901 38.460 0.253 0.000 1.179 353 Y HN 0.370 nan 8.280 nan 0.000 0.520 357 P HA 0.014 nan 4.420 nan 0.000 0.223 357 P C 0.165 177.243 177.300 -0.370 0.000 1.144 357 P CA 1.071 63.769 63.100 -0.671 0.000 0.783 357 P CB 0.022 31.420 31.700 -0.503 0.000 0.771 358 D N -3.185 116.973 120.400 -0.404 0.000 2.350 358 D HA 0.016 4.657 4.640 0.001 0.000 0.213 358 D C 0.580 176.917 176.300 0.062 0.000 1.031 358 D CA 0.514 54.429 54.000 -0.141 0.000 0.861 358 D CB -0.161 40.599 40.800 -0.066 0.000 0.926 358 D HN 0.140 nan 8.370 nan 0.000 0.520 359 Y N 0.465 120.687 120.300 -0.131 0.000 2.418 359 Y HA 0.372 4.922 4.550 0.001 0.000 0.327 359 Y C 1.026 176.871 175.900 -0.091 0.000 1.309 359 Y CA -2.219 55.818 58.100 -0.104 0.000 1.423 359 Y CB -0.089 38.297 38.460 -0.123 0.000 1.423 359 Y HN -0.367 nan 8.280 nan 0.000 0.532 360 S N 0.141 115.903 115.700 0.104 0.000 2.474 360 S HA 0.437 4.908 4.470 0.001 0.000 0.276 360 S C 0.883 175.493 174.600 0.018 0.000 1.227 360 S CA -0.100 58.121 58.200 0.035 0.000 1.050 360 S CB 0.399 63.607 63.200 0.012 0.000 0.939 360 S HN 0.752 nan 8.310 nan 0.000 0.490 361 A N 5.293 128.116 122.820 0.004 0.000 1.969 361 A HA 0.112 4.433 4.320 0.001 0.000 0.218 361 A C 2.311 179.901 177.584 0.009 0.000 1.169 361 A CA 1.626 53.662 52.037 -0.002 0.000 0.635 361 A CB -1.112 17.886 19.000 -0.003 0.000 0.810 361 A HN 1.151 nan 8.150 nan 0.000 0.445 362 A N -0.127 122.699 122.820 0.010 0.000 1.972 362 A HA -0.136 4.184 4.320 0.001 0.000 0.219 362 A C 1.958 179.551 177.584 0.016 0.000 1.169 362 A CA 1.685 53.729 52.037 0.012 0.000 0.635 362 A CB -0.323 18.683 19.000 0.009 0.000 0.810 362 A HN 0.522 nan 8.150 nan 0.000 0.446 363 K N -0.763 119.645 120.400 0.013 0.000 2.444 363 K HA 0.114 4.435 4.320 0.001 0.000 0.193 363 K C -0.332 176.285 176.600 0.028 0.000 1.024 363 K CA 0.113 56.409 56.287 0.015 0.000 1.077 363 K CB 0.110 32.609 32.500 -0.000 0.000 0.833 363 K HN 0.414 nan 8.250 nan 0.000 0.517 364 K N 0.558 120.975 120.400 0.028 0.000 3.071 364 K HA -0.229 4.092 4.320 0.001 0.000 0.265 364 K C -0.220 176.397 176.600 0.029 0.000 1.060 364 K CA 0.811 57.120 56.287 0.037 0.000 0.767 364 K CB -1.285 31.254 32.500 0.066 0.000 1.241 364 K HN 0.367 nan 8.250 nan 0.000 0.486 365 E N 0.268 120.477 120.200 0.016 0.000 2.526 365 E HA 0.045 4.396 4.350 0.001 0.000 0.208 365 E C 0.209 176.803 176.600 -0.010 0.000 0.997 365 E CA -0.158 56.256 56.400 0.023 0.000 0.961 365 E CB 0.518 30.259 29.700 0.067 0.000 1.030 365 E HN 0.195 nan 8.360 nan 0.000 0.483 366 K N 1.756 122.118 120.400 -0.063 0.000 2.172 366 K HA 0.208 4.529 4.320 0.001 0.000 0.276 366 K C -0.772 175.654 176.600 -0.290 0.000 1.013 366 K CA -0.613 55.568 56.287 -0.176 0.000 0.913 366 K CB 0.832 33.261 32.500 -0.118 0.000 1.055 366 K HN -0.081 nan 8.250 nan 0.000 0.461 367 L N 5.418 126.331 121.223 -0.516 0.000 2.283 367 L HA 0.270 4.611 4.340 0.001 0.000 0.287 367 L C -1.052 175.343 176.870 -0.791 0.000 1.073 367 L CA 0.551 54.950 54.840 -0.735 0.000 0.822 367 L CB 0.168 41.551 42.059 -1.126 0.000 1.186 367 L HN 0.870 nan 8.230 nan 0.000 0.436 368 D N 2.130 122.233 120.400 -0.495 0.000 2.921 368 D HA 0.212 4.852 4.640 0.001 0.000 0.329 368 D C -0.408 175.719 176.300 -0.288 0.000 1.293 368 D CA -0.237 53.585 54.000 -0.297 0.000 0.964 368 D CB 0.238 40.978 40.800 -0.099 0.000 1.435 368 D HN 0.217 nan 8.370 nan 0.000 0.548 369 Y N -1.266 119.138 120.300 0.173 0.000 2.555 369 Y HA 0.285 4.836 4.550 0.001 0.000 0.259 369 Y C 1.506 177.460 175.900 0.089 0.000 1.179 369 Y CA 0.531 58.720 58.100 0.148 0.000 1.230 369 Y CB 0.722 39.265 38.460 0.138 0.000 1.146 369 Y HN 0.636 nan 8.280 nan 0.000 0.526 370 T N -6.224 108.415 114.554 0.143 0.000 3.051 370 T HA 0.205 4.556 4.350 0.001 0.000 0.254 370 T C 0.699 175.431 174.700 0.052 0.000 0.916 370 T CA -0.056 62.101 62.100 0.096 0.000 0.894 370 T CB -0.246 68.673 68.868 0.086 0.000 1.251 370 T HN -0.082 nan 8.240 nan 0.000 0.517 371 S N 1.882 117.600 115.700 0.031 0.000 2.600 371 S HA 0.286 4.756 4.470 0.001 0.000 0.265 371 S C 0.135 174.756 174.600 0.034 0.000 1.325 371 S CA -0.525 57.688 58.200 0.021 0.000 1.002 371 S CB 1.019 64.219 63.200 0.001 0.000 0.921 371 S HN 0.521 nan 8.310 nan 0.000 0.554 372 E N 1.035 121.260 120.200 0.040 0.000 1.852 372 E HA 0.418 4.768 4.350 0.001 0.000 0.276 372 E C -0.391 176.269 176.600 0.100 0.000 1.163 372 E CA -0.411 56.029 56.400 0.067 0.000 1.117 372 E CB -0.465 29.269 29.700 0.058 0.000 1.124 372 E HN 0.606 nan 8.360 nan 0.000 0.458 373 A N 2.045 124.918 122.820 0.089 0.000 2.564 373 A HA 0.355 4.675 4.320 0.001 0.000 0.291 373 A C -0.581 177.050 177.584 0.079 0.000 1.102 373 A CA -0.658 51.434 52.037 0.091 0.000 0.660 373 A CB 1.351 20.378 19.000 0.045 0.000 1.283 373 A HN 0.281 nan 8.150 nan 0.000 0.430 374 S N -0.379 115.376 115.700 0.092 0.000 2.552 374 S HA 0.136 4.607 4.470 0.001 0.000 0.289 374 S C 0.849 175.467 174.600 0.030 0.000 1.304 374 S CA -0.091 58.158 58.200 0.082 0.000 1.063 374 S CB 0.190 63.460 63.200 0.115 0.000 0.848 374 S HN 0.558 nan 8.310 nan 0.000 0.499 375 R N 2.212 122.770 120.500 0.097 0.000 2.276 375 R HA 0.034 4.375 4.340 0.001 0.000 0.196 375 R C 1.915 178.262 176.300 0.078 0.000 0.961 375 R CA 1.243 57.404 56.100 0.101 0.000 1.024 375 R CB -0.575 29.903 30.300 0.297 0.000 0.940 375 R HN 0.896 nan 8.270 nan 0.000 0.480 376 T N -5.143 109.472 114.554 0.102 0.000 2.978 376 T HA 0.220 4.571 4.350 0.001 0.000 0.248 376 T C 1.382 176.109 174.700 0.044 0.000 1.018 376 T CA 0.771 62.964 62.100 0.154 0.000 1.026 376 T CB 0.850 69.888 68.868 0.282 0.000 1.032 376 T HN 0.246 nan 8.240 nan 0.000 0.485 377 G N 0.772 109.550 108.800 -0.037 0.000 2.194 377 G HA2 -0.123 3.837 3.960 0.001 0.000 0.236 377 G HA3 -0.123 3.837 3.960 0.001 0.000 0.236 377 G C -0.134 174.642 174.900 -0.206 0.000 0.987 377 G CA -0.095 44.930 45.100 -0.125 0.000 0.635 377 G HN 0.513 nan 8.290 nan 0.000 0.520 382 K N 0.779 121.267 120.400 0.147 0.000 2.527 382 K HA -0.108 4.213 4.320 0.001 0.000 0.278 382 K C -0.702 175.720 176.600 -0.296 0.000 0.981 382 K CA 1.347 57.496 56.287 -0.229 0.000 1.009 382 K CB 0.135 32.263 32.500 -0.620 0.000 0.895 382 K HN 0.239 nan 8.250 nan 0.000 0.493 383 Y N -0.238 119.978 120.300 -0.139 0.000 4.936 383 Y HA -0.228 4.323 4.550 0.001 0.000 0.266 383 Y C -0.755 174.982 175.900 -0.271 0.000 0.909 383 Y CA 0.563 58.532 58.100 -0.218 0.000 1.828 383 Y CB -2.051 36.117 38.460 -0.485 0.000 1.283 383 Y HN 0.454 nan 8.280 nan 0.000 0.511 384 F N 1.612 121.817 119.950 0.425 0.000 2.347 384 F HA 0.381 4.909 4.527 0.001 0.000 0.366 384 F C 0.609 176.357 175.800 -0.088 0.000 1.107 384 F CA -1.653 56.479 58.000 0.220 0.000 1.058 384 F CB 1.122 40.340 39.000 0.363 0.000 1.236 384 F HN -0.011 nan 8.300 nan 0.000 0.456 385 E N 3.660 123.685 120.200 -0.291 0.000 1.858 385 E HA 0.044 4.395 4.350 0.001 0.000 0.267 385 E C 0.545 176.867 176.600 -0.463 0.000 1.215 385 E CA 0.120 55.958 56.400 -0.937 0.000 0.952 385 E CB 0.329 29.581 29.700 -0.747 0.000 1.058 385 E HN 0.729 nan 8.360 nan 0.000 0.407 386 E N 1.381 121.334 120.200 -0.412 0.000 2.204 386 E HA -0.108 4.243 4.350 0.001 0.000 0.194 386 E C 1.157 177.584 176.600 -0.289 0.000 0.989 386 E CA 0.822 56.993 56.400 -0.381 0.000 0.824 386 E CB 0.243 29.679 29.700 -0.440 0.000 0.756 386 E HN 0.321 nan 8.360 nan 0.000 0.477 387 S N 0.118 115.675 115.700 -0.238 0.000 2.603 387 S HA 0.027 4.497 4.470 0.001 0.000 0.220 387 S C 0.296 174.812 174.600 -0.140 0.000 0.967 387 S CA 0.300 58.402 58.200 -0.162 0.000 0.920 387 S CB 0.414 63.543 63.200 -0.118 0.000 0.773 387 S HN 0.084 nan 8.310 nan 0.000 0.529 388 T N 3.923 118.380 114.554 -0.161 0.000 2.786 388 T HA 0.420 4.771 4.350 0.001 0.000 0.283 388 T C -2.728 171.909 174.700 -0.106 0.000 0.992 388 T CA -1.477 60.552 62.100 -0.118 0.000 0.954 388 T CB 1.640 70.438 68.868 -0.116 0.000 0.934 388 T HN -0.080 nan 8.240 nan 0.000 0.440 389 P HA 0.262 nan 4.420 nan 0.000 0.268 389 P C -0.692 176.572 177.300 -0.059 0.000 1.208 389 P CA -0.279 62.778 63.100 -0.072 0.000 0.777 389 P CB 0.487 32.154 31.700 -0.056 0.000 0.875 390 I N 2.103 122.639 120.570 -0.057 0.000 2.355 390 I HA 0.196 4.367 4.170 0.001 0.000 0.288 390 I C 1.388 177.481 176.117 -0.041 0.000 0.999 390 I CA -0.353 60.921 61.300 -0.043 0.000 1.163 390 I CB 1.433 39.405 38.000 -0.048 0.000 1.316 390 I HN 0.290 nan 8.210 nan 0.000 0.454 391 N N 3.525 122.208 118.700 -0.028 0.000 2.188 391 N HA -0.132 4.609 4.740 0.001 0.000 0.184 391 N C -0.001 175.491 175.510 -0.030 0.000 1.018 391 N CA 1.407 54.441 53.050 -0.026 0.000 0.858 391 N CB 0.291 38.769 38.487 -0.015 0.000 0.989 391 N HN 0.584 nan 8.380 nan 0.000 0.426 392 D N -0.725 119.656 120.400 -0.033 0.000 2.479 392 D HA 0.062 4.703 4.640 0.001 0.000 0.246 392 D C 0.960 177.222 176.300 -0.064 0.000 1.336 392 D CA -0.402 53.572 54.000 -0.043 0.000 0.967 392 D CB 1.519 42.303 40.800 -0.027 0.000 1.275 392 D HN -0.024 nan 8.370 nan 0.000 0.577 393 V N 1.958 121.813 119.914 -0.098 0.000 2.867 393 V HA -0.140 3.981 4.120 0.001 0.000 0.260 393 V C 1.461 177.450 176.094 -0.175 0.000 1.099 393 V CA 1.303 63.517 62.300 -0.142 0.000 1.122 393 V CB -0.564 31.142 31.823 -0.195 0.000 0.708 393 V HN 0.505 nan 8.190 nan 0.000 0.490 394 Q N 0.440 120.151 119.800 -0.149 0.000 2.424 394 Q HA 0.214 4.555 4.340 0.001 0.000 0.204 394 Q C 1.004 176.963 176.000 -0.069 0.000 0.933 394 Q CA 0.851 56.570 55.803 -0.140 0.000 0.929 394 Q CB 0.532 29.206 28.738 -0.108 0.000 1.037 394 Q HN 0.645 nan 8.270 nan 0.000 0.511 395 S N 0.028 115.701 115.700 -0.044 0.000 2.356 395 S HA 0.568 5.039 4.470 0.001 0.000 0.171 395 S C -1.187 173.418 174.600 0.008 0.000 1.399 395 S CA -0.505 57.696 58.200 0.000 0.000 1.225 395 S CB 0.406 63.619 63.200 0.021 0.000 1.271 395 S HN 0.263 nan 8.310 nan 0.000 0.427 396 A N 3.262 126.080 122.820 -0.003 0.000 2.322 396 A HA 0.787 5.108 4.320 0.001 0.000 0.327 396 A C -0.023 177.595 177.584 0.056 0.000 1.134 396 A CA -0.826 51.218 52.037 0.011 0.000 0.831 396 A CB 0.571 19.564 19.000 -0.012 0.000 1.288 396 A HN 0.669 nan 8.150 nan 0.000 0.472 397 N N -0.139 118.602 118.700 0.068 0.000 2.479 397 N HA 0.485 5.226 4.740 0.001 0.000 0.257 397 N C 0.106 175.681 175.510 0.109 0.000 1.232 397 N CA 1.034 54.146 53.050 0.104 0.000 0.920 397 N CB 1.203 39.735 38.487 0.074 0.000 1.105 397 N HN 0.993 nan 8.380 nan 0.000 0.444 398 G N -0.047 108.861 108.800 0.181 0.000 2.601 398 G HA2 0.484 4.445 3.960 0.001 0.000 0.291 398 G HA3 0.484 4.445 3.960 0.001 0.000 0.291 398 G C -2.042 173.030 174.900 0.287 0.000 1.456 398 G CA -0.408 44.809 45.100 0.194 0.000 0.804 398 G HN 0.390 nan 8.290 nan 0.000 0.499 399 L N 1.926 123.304 121.223 0.258 0.000 2.528 399 L HA 0.707 5.047 4.340 0.001 0.000 0.267 399 L C -0.511 176.535 176.870 0.293 0.000 0.961 399 L CA -0.441 54.523 54.840 0.207 0.000 0.866 399 L CB 1.422 43.507 42.059 0.042 0.000 1.248 399 L HN 0.883 nan 8.230 nan 0.000 0.404 400 T N 2.645 117.384 114.554 0.308 0.000 2.912 400 T HA 0.613 4.964 4.350 0.001 0.000 0.326 400 T C -2.742 172.144 174.700 0.311 0.000 1.080 400 T CA -1.966 60.349 62.100 0.359 0.000 1.000 400 T CB 1.176 70.166 68.868 0.204 0.000 1.008 400 T HN 0.323 nan 8.240 nan 0.000 0.473 401 P HA 0.187 nan 4.420 nan 0.000 0.268 401 P C 0.556 177.998 177.300 0.236 0.000 1.205 401 P CA -0.433 62.814 63.100 0.245 0.000 0.771 401 P CB 1.023 32.831 31.700 0.181 0.000 0.858 402 V N 2.820 122.824 119.914 0.151 0.000 2.908 402 V HA 0.133 4.254 4.120 0.001 0.000 0.240 402 V C 0.736 176.928 176.094 0.165 0.000 1.117 402 V CA 1.092 63.487 62.300 0.160 0.000 1.133 402 V CB 0.015 31.854 31.823 0.026 0.000 0.857 402 V HN 0.409 nan 8.190 nan 0.000 0.478 403 I N 1.539 122.211 120.570 0.169 0.000 2.439 403 I HA 0.469 4.640 4.170 0.001 0.000 0.285 403 I C -0.342 175.838 176.117 0.105 0.000 1.021 403 I CA -0.221 61.135 61.300 0.094 0.000 1.091 403 I CB 1.596 39.644 38.000 0.079 0.000 1.242 403 I HN 0.196 nan 8.210 nan 0.000 0.439 404 R N 3.494 124.035 120.500 0.069 0.000 2.604 404 R HA 0.274 4.614 4.340 0.001 0.000 0.287 404 R C 0.408 176.746 176.300 0.064 0.000 0.970 404 R CA -0.753 55.379 56.100 0.054 0.000 0.946 404 R CB 1.784 32.103 30.300 0.032 0.000 1.127 404 R HN 0.458 nan 8.270 nan 0.000 0.473 405 Y N 2.084 122.331 120.300 -0.090 0.000 2.256 405 Y HA -0.225 4.326 4.550 0.001 0.000 0.288 405 Y C 2.003 177.859 175.900 -0.073 0.000 1.155 405 Y CA 1.884 59.923 58.100 -0.103 0.000 1.203 405 Y CB -0.197 38.178 38.460 -0.142 0.000 0.980 405 Y HN 0.813 nan 8.280 nan 0.000 0.530 406 A N -0.116 122.683 122.820 -0.034 0.000 1.940 406 A HA -0.248 4.072 4.320 0.001 0.000 0.219 406 A C 2.270 179.782 177.584 -0.120 0.000 1.176 406 A CA 1.859 53.846 52.037 -0.084 0.000 0.631 406 A CB -0.791 18.224 19.000 0.025 0.000 0.814 406 A HN 0.622 nan 8.150 nan 0.000 0.446 407 E N -0.137 120.009 120.200 -0.089 0.000 2.106 407 E HA -0.116 4.235 4.350 0.001 0.000 0.192 407 E C 1.851 178.267 176.600 -0.307 0.000 0.984 407 E CA 1.293 57.617 56.400 -0.127 0.000 0.806 407 E CB -0.114 29.544 29.700 -0.069 0.000 0.750 407 E HN 0.334 nan 8.360 nan 0.000 0.458 408 V N 1.566 121.293 119.914 -0.311 0.000 2.287 408 V HA -0.290 3.830 4.120 0.001 0.000 0.248 408 V C 2.483 178.304 176.094 -0.454 0.000 1.053 408 V CA 1.599 63.645 62.300 -0.424 0.000 1.027 408 V CB -0.482 31.258 31.823 -0.138 0.000 0.646 408 V HN 0.349 nan 8.190 nan 0.000 0.447 409 L N -0.849 120.108 121.223 -0.443 0.000 2.046 409 L HA -0.164 4.177 4.340 0.001 0.000 0.208 409 L C 2.383 179.167 176.870 -0.144 0.000 1.077 409 L CA 1.487 56.151 54.840 -0.293 0.000 0.747 409 L CB -0.526 41.326 42.059 -0.345 0.000 0.896 409 L HN 0.301 nan 8.230 nan 0.000 0.432 410 L N -0.625 120.497 121.223 -0.169 0.000 2.156 410 L HA -0.061 4.279 4.340 0.001 0.000 0.208 410 L C 2.661 179.459 176.870 -0.120 0.000 1.095 410 L CA 1.043 55.824 54.840 -0.098 0.000 0.770 410 L CB -1.018 41.012 42.059 -0.049 0.000 0.914 410 L HN 0.287 nan 8.230 nan 0.000 0.439 411 G N -0.742 107.867 108.800 -0.319 0.000 2.402 411 G HA2 -0.344 3.617 3.960 0.001 0.000 0.216 411 G HA3 -0.344 3.617 3.960 0.001 0.000 0.216 411 G C 1.478 176.306 174.900 -0.120 0.000 1.162 411 G CA 0.597 45.429 45.100 -0.447 0.000 0.777 411 G HN 0.294 nan 8.290 nan 0.000 0.539 412 Y N 1.006 121.174 120.300 -0.220 0.000 2.081 412 Y HA -0.141 4.409 4.550 0.001 0.000 0.280 412 Y C 2.461 178.411 175.900 0.084 0.000 1.163 412 Y CA 1.658 59.825 58.100 0.112 0.000 1.135 412 Y CB -0.603 37.911 38.460 0.090 0.000 0.970 412 Y HN 0.139 nan 8.280 nan 0.000 0.498 413 L N 0.927 122.085 121.223 -0.109 0.000 2.017 413 L HA -0.158 4.182 4.340 0.001 0.000 0.208 413 L C 2.444 179.226 176.870 -0.146 0.000 1.073 413 L CA 2.435 57.153 54.840 -0.204 0.000 0.745 413 L CB -1.174 40.822 42.059 -0.105 0.000 0.894 413 L HN 0.471 nan 8.230 nan 0.000 0.432 414 E N -1.147 119.017 120.200 -0.060 0.000 2.058 414 E HA -0.271 4.080 4.350 0.001 0.000 0.194 414 E C 2.201 178.744 176.600 -0.095 0.000 0.997 414 E CA 1.952 58.317 56.400 -0.058 0.000 0.801 414 E CB -0.227 29.522 29.700 0.081 0.000 0.746 414 E HN 0.669 nan 8.360 nan 0.000 0.450 415 C N 0.467 119.823 119.300 0.094 0.000 2.429 415 C HA -0.080 4.381 4.460 0.001 0.000 0.277 415 C C 2.653 177.652 174.990 0.015 0.000 1.262 415 C CA 0.420 59.571 59.018 0.223 0.000 1.733 415 C CB -0.990 27.021 27.740 0.451 0.000 2.010 415 C HN 0.479 nan 8.230 nan 0.000 0.483 416 L N 0.283 121.438 121.223 -0.114 0.000 2.017 416 L HA -0.141 4.199 4.340 0.001 0.000 0.208 416 L C 2.611 179.381 176.870 -0.166 0.000 1.073 416 L CA 1.256 55.995 54.840 -0.167 0.000 0.745 416 L CB -0.811 41.063 42.059 -0.310 0.000 0.894 416 L HN 0.196 nan 8.230 nan 0.000 0.432 417 V N -0.363 119.427 119.914 -0.206 0.000 2.287 417 V HA -0.251 3.870 4.120 0.001 0.000 0.248 417 V C 2.477 178.395 176.094 -0.293 0.000 1.053 417 V CA 1.701 63.867 62.300 -0.223 0.000 1.027 417 V CB -0.462 31.223 31.823 -0.230 0.000 0.646 417 V HN 0.443 nan 8.190 nan 0.000 0.447 418 E N -0.339 119.583 120.200 -0.465 0.000 2.274 418 E HA -0.161 4.189 4.350 0.001 0.000 0.194 418 E C 1.515 177.858 176.600 -0.428 0.000 0.996 418 E CA 0.928 56.882 56.400 -0.745 0.000 0.840 418 E CB -0.231 28.314 29.700 -1.925 0.000 0.772 418 E HN 0.600 nan 8.360 nan 0.000 0.491 419 D N 0.452 120.749 120.400 -0.173 0.000 2.328 419 D HA -0.052 4.589 4.640 0.001 0.000 0.226 419 D C 0.037 176.324 176.300 -0.023 0.000 1.066 419 D CA -0.046 53.964 54.000 0.016 0.000 0.861 419 D CB -0.299 40.563 40.800 0.103 0.000 0.912 419 D HN -0.091 nan 8.370 nan 0.000 0.521 420 N N 0.686 119.337 118.700 -0.082 0.000 2.721 420 N HA -0.201 4.539 4.740 0.001 0.000 0.249 420 N C -0.902 174.575 175.510 -0.054 0.000 1.072 420 N CA 0.436 53.443 53.050 -0.072 0.000 0.710 420 N CB -0.584 37.873 38.487 -0.050 0.000 0.993 420 N HN 0.269 nan 8.380 nan 0.000 0.547 421 Q N -0.325 119.438 119.800 -0.062 0.000 2.312 421 Q HA 0.248 4.588 4.340 0.001 0.000 0.236 421 Q C 0.557 176.521 176.000 -0.059 0.000 0.965 421 Q CA 0.133 55.905 55.803 -0.051 0.000 0.894 421 Q CB 0.522 29.227 28.738 -0.055 0.000 1.225 421 Q HN 0.506 nan 8.270 nan 0.000 0.478 422 T N -1.176 113.352 114.554 -0.044 0.000 2.851 422 T HA 0.392 4.743 4.350 0.001 0.000 0.298 422 T C 0.321 174.992 174.700 -0.048 0.000 0.977 422 T CA -0.650 61.425 62.100 -0.042 0.000 1.126 422 T CB 0.261 69.113 68.868 -0.027 0.000 0.916 422 T HN 0.270 nan 8.240 nan 0.000 0.529 423 I N 4.449 124.987 120.570 -0.053 0.000 2.336 423 I HA 0.343 4.514 4.170 0.001 0.000 0.292 423 I C 1.126 177.224 176.117 -0.032 0.000 0.991 423 I CA -0.497 60.770 61.300 -0.054 0.000 1.227 423 I CB 0.958 38.916 38.000 -0.069 0.000 1.366 423 I HN 0.990 nan 8.210 nan 0.000 0.466 424 T N 1.919 116.462 114.554 -0.018 0.000 2.952 424 T HA 0.295 4.646 4.350 0.001 0.000 0.286 424 T C 0.719 175.419 174.700 -0.001 0.000 1.024 424 T CA -0.539 61.558 62.100 -0.005 0.000 1.029 424 T CB 2.141 71.013 68.868 0.007 0.000 1.094 424 T HN 0.428 nan 8.240 nan 0.000 0.515 425 Q N 1.129 120.931 119.800 0.002 0.000 2.170 425 Q HA 0.066 4.407 4.340 0.001 0.000 0.203 425 Q C 2.228 178.237 176.000 0.017 0.000 0.976 425 Q CA 2.391 58.198 55.803 0.006 0.000 0.858 425 Q CB -1.153 27.588 28.738 0.005 0.000 0.907 425 Q HN 0.983 nan 8.270 nan 0.000 0.433 426 G N 0.347 109.161 108.800 0.024 0.000 2.440 426 G HA2 -0.233 3.727 3.960 0.001 0.000 0.218 426 G HA3 -0.233 3.727 3.960 0.001 0.000 0.218 426 G C 1.430 176.362 174.900 0.053 0.000 1.154 426 G CA 0.982 46.105 45.100 0.038 0.000 0.767 426 G HN 0.432 nan 8.290 nan 0.000 0.552 427 I N 0.365 120.967 120.570 0.053 0.000 2.226 427 I HA -0.120 4.050 4.170 0.001 0.000 0.245 427 I C 2.706 178.852 176.117 0.049 0.000 1.100 427 I CA 0.605 61.948 61.300 0.073 0.000 1.374 427 I CB -0.188 37.835 38.000 0.039 0.000 1.057 427 I HN 0.133 nan 8.210 nan 0.000 0.413 428 L N 0.203 121.437 121.223 0.019 0.000 2.046 428 L HA -0.248 4.092 4.340 0.001 0.000 0.208 428 L C 2.099 178.982 176.870 0.021 0.000 1.077 428 L CA 1.291 56.136 54.840 0.009 0.000 0.747 428 L CB -0.744 41.314 42.059 -0.002 0.000 0.896 428 L HN 0.254 nan 8.230 nan 0.000 0.432 429 D N 0.009 120.426 120.400 0.027 0.000 2.178 429 D HA -0.191 4.449 4.640 0.001 0.000 0.201 429 D C 1.990 178.312 176.300 0.037 0.000 0.980 429 D CA 1.372 55.389 54.000 0.029 0.000 0.842 429 D CB -0.029 40.788 40.800 0.029 0.000 0.948 429 D HN 0.597 nan 8.370 nan 0.000 0.472 430 E N 0.210 120.441 120.200 0.052 0.000 2.435 430 E HA -0.055 4.295 4.350 0.001 0.000 0.195 430 E C 1.252 177.876 176.600 0.041 0.000 1.029 430 E CA 0.941 57.375 56.400 0.057 0.000 0.865 430 E CB 0.089 29.840 29.700 0.084 0.000 0.833 430 E HN 0.311 nan 8.360 nan 0.000 0.510 431 T N -1.147 113.431 114.554 0.039 0.000 3.330 431 T HA 0.141 4.491 4.350 0.001 0.000 0.185 431 T C 1.832 176.526 174.700 -0.010 0.000 0.874 431 T CA 0.024 62.132 62.100 0.013 0.000 1.268 431 T CB -0.773 68.129 68.868 0.056 0.000 1.866 431 T HN 0.092 nan 8.240 nan 0.000 0.395 432 I N 2.233 122.801 120.570 -0.005 0.000 2.264 432 I HA -0.175 3.995 4.170 0.001 0.000 0.248 432 I C 1.725 177.847 176.117 0.008 0.000 1.111 432 I CA 1.587 62.885 61.300 -0.004 0.000 1.382 432 I CB -0.220 37.776 38.000 -0.006 0.000 1.060 432 I HN 0.283 nan 8.210 nan 0.000 0.418 433 N N 1.064 119.771 118.700 0.012 0.000 2.409 433 N HA 0.007 4.747 4.740 0.001 0.000 0.179 433 N C 1.720 177.244 175.510 0.024 0.000 1.032 433 N CA 1.117 54.178 53.050 0.019 0.000 0.898 433 N CB -0.221 38.277 38.487 0.018 0.000 0.971 433 N HN 0.461 nan 8.380 nan 0.000 0.441 434 A N 0.453 123.286 122.820 0.021 0.000 1.929 434 A HA -0.012 4.309 4.320 0.001 0.000 0.216 434 A C 2.363 179.967 177.584 0.033 0.000 1.176 434 A CA 0.899 52.953 52.037 0.028 0.000 0.628 434 A CB -0.459 18.556 19.000 0.025 0.000 0.816 434 A HN 0.075 nan 8.150 nan 0.000 0.444 435 V N -0.049 119.879 119.914 0.022 0.000 2.323 435 V HA -0.214 3.907 4.120 0.001 0.000 0.244 435 V C 2.580 178.707 176.094 0.054 0.000 1.041 435 V CA 2.118 64.443 62.300 0.041 0.000 1.025 435 V CB -0.765 31.075 31.823 0.027 0.000 0.656 435 V HN 0.511 nan 8.190 nan 0.000 0.451 436 R N 0.297 120.821 120.500 0.039 0.000 2.115 436 R HA -0.040 4.300 4.340 0.001 0.000 0.230 436 R C 2.213 178.538 176.300 0.041 0.000 1.111 436 R CA 1.198 57.320 56.100 0.038 0.000 0.976 436 R CB -0.557 29.761 30.300 0.031 0.000 0.870 436 R HN 0.567 nan 8.270 nan 0.000 0.445 437 G N 0.824 109.648 108.800 0.041 0.000 2.920 437 G HA2 -0.129 3.832 3.960 0.001 0.000 0.208 437 G HA3 -0.129 3.832 3.960 0.001 0.000 0.208 437 G C 0.371 175.301 174.900 0.049 0.000 1.159 437 G CA -0.506 44.619 45.100 0.041 0.000 0.784 437 G HN 0.146 nan 8.290 nan 0.000 0.535 438 R N 0.550 121.087 120.500 0.061 0.000 2.500 438 R HA 0.095 4.435 4.340 0.001 0.000 0.281 438 R C 1.755 178.097 176.300 0.070 0.000 0.953 438 R CA 0.385 56.529 56.100 0.072 0.000 1.108 438 R CB 0.410 30.773 30.300 0.105 0.000 0.901 438 R HN 0.077 nan 8.270 nan 0.000 0.410 439 A N 3.195 126.051 122.820 0.060 0.000 1.940 439 A HA -0.209 4.112 4.320 0.001 0.000 0.219 439 A C 1.968 179.600 177.584 0.079 0.000 1.176 439 A CA 2.025 54.097 52.037 0.058 0.000 0.631 439 A CB -0.516 18.510 19.000 0.043 0.000 0.814 439 A HN 0.899 nan 8.150 nan 0.000 0.446 440 S N -1.506 114.254 115.700 0.101 0.000 2.561 440 S HA 0.121 4.592 4.470 0.001 0.000 0.225 440 S C 1.292 176.036 174.600 0.241 0.000 0.977 440 S CA 0.965 59.263 58.200 0.164 0.000 0.926 440 S CB 0.052 63.322 63.200 0.116 0.000 0.769 440 S HN 0.242 nan 8.310 nan 0.000 0.533 441 V N 0.593 120.597 119.914 0.150 0.000 2.840 441 V HA 0.221 4.342 4.120 0.001 0.000 0.234 441 V C 0.788 176.912 176.094 0.050 0.000 1.159 441 V CA 0.507 62.861 62.300 0.090 0.000 1.194 441 V CB -1.337 30.520 31.823 0.056 0.000 0.971 441 V HN 0.591 nan 8.190 nan 0.000 0.494 445 P HA 0.152 nan 4.420 nan 0.000 0.271 445 P C -0.451 176.855 177.300 0.011 0.000 1.218 445 P CA -0.084 63.025 63.100 0.016 0.000 0.780 445 P CB 0.675 32.384 31.700 0.015 0.000 0.901 446 V N 2.509 122.428 119.914 0.008 0.000 2.649 446 V HA 0.165 4.285 4.120 0.001 0.000 0.292 446 V C 1.595 177.687 176.094 -0.004 0.000 1.055 446 V CA 0.716 63.016 62.300 0.000 0.000 1.023 446 V CB 0.760 32.581 31.823 -0.003 0.000 0.992 446 V HN 0.864 nan 8.190 nan 0.000 0.480 447 T N -0.495 114.054 114.554 -0.009 0.000 3.043 447 T HA 0.177 4.527 4.350 0.001 0.000 0.272 447 T C 0.371 175.059 174.700 -0.019 0.000 0.990 447 T CA -0.274 61.819 62.100 -0.011 0.000 0.897 447 T CB 0.135 68.998 68.868 -0.008 0.000 1.111 447 T HN 0.503 nan 8.240 nan 0.000 0.529 448 E N 2.511 122.696 120.200 -0.025 0.000 2.351 448 E HA 0.271 4.622 4.350 0.001 0.000 0.266 448 E C 0.904 177.480 176.600 -0.040 0.000 1.031 448 E CA 0.006 56.385 56.400 -0.034 0.000 0.911 448 E CB 1.111 30.786 29.700 -0.041 0.000 0.986 448 E HN 0.327 nan 8.360 nan 0.000 0.446 449 V N 1.072 120.962 119.914 -0.040 0.000 3.477 449 V HA 0.286 4.406 4.120 0.001 0.000 0.297 449 V C 0.469 176.531 176.094 -0.053 0.000 1.433 449 V CA -0.163 62.110 62.300 -0.045 0.000 1.052 449 V CB 0.291 32.093 31.823 -0.036 0.000 0.895 449 V HN 0.470 nan 8.190 nan 0.000 0.438 450 T N 4.305 118.827 114.554 -0.053 0.000 2.799 450 T HA 0.271 4.621 4.350 0.001 0.000 0.296 450 T C -1.525 173.131 174.700 -0.073 0.000 0.947 450 T CA -0.070 61.996 62.100 -0.058 0.000 1.141 450 T CB 1.452 70.288 68.868 -0.052 0.000 0.891 450 T HN 0.326 nan 8.240 nan 0.000 0.533 451 P HA -0.070 nan 4.420 nan 0.000 0.216 451 P C 1.485 178.715 177.300 -0.116 0.000 1.153 451 P CA 0.735 63.772 63.100 -0.104 0.000 0.848 451 P CB 0.084 31.721 31.700 -0.104 0.000 0.787 452 A N 0.055 122.813 122.820 -0.102 0.000 1.908 452 A HA -0.239 4.081 4.320 0.001 0.000 0.218 452 A C 2.115 179.633 177.584 -0.110 0.000 1.181 452 A CA 1.919 53.892 52.037 -0.107 0.000 0.627 452 A CB -1.094 17.854 19.000 -0.086 0.000 0.818 452 A HN 0.154 nan 8.150 nan 0.000 0.445 453 K N -1.165 119.179 120.400 -0.094 0.000 2.103 453 K HA 0.006 4.327 4.320 0.001 0.000 0.204 453 K C 1.823 178.363 176.600 -0.100 0.000 1.052 453 K CA 1.059 57.291 56.287 -0.091 0.000 0.945 453 K CB -0.245 32.211 32.500 -0.073 0.000 0.722 453 K HN 0.365 nan 8.250 nan 0.000 0.443 454 L N 1.716 122.878 121.223 -0.101 0.000 2.217 454 L HA -0.076 4.264 4.340 0.001 0.000 0.211 454 L C 2.298 179.089 176.870 -0.131 0.000 1.107 454 L CA 1.374 56.152 54.840 -0.103 0.000 0.783 454 L CB -0.390 41.611 42.059 -0.097 0.000 0.919 454 L HN 0.042 nan 8.230 nan 0.000 0.442 455 R N -0.506 119.895 120.500 -0.164 0.000 2.096 455 R HA -0.184 4.156 4.340 0.001 0.000 0.240 455 R C 1.870 178.033 176.300 -0.229 0.000 1.139 455 R CA 1.815 57.783 56.100 -0.220 0.000 0.952 455 R CB -0.119 30.030 30.300 -0.252 0.000 0.854 455 R HN 0.377 nan 8.270 nan 0.000 0.436 456 E N 0.479 120.565 120.200 -0.190 0.000 2.152 456 E HA -0.122 4.228 4.350 0.001 0.000 0.192 456 E C 2.105 178.639 176.600 -0.111 0.000 0.983 456 E CA 0.898 57.191 56.400 -0.178 0.000 0.818 456 E CB -0.154 29.454 29.700 -0.152 0.000 0.758 456 E HN 0.495 nan 8.360 nan 0.000 0.467 457 I N 0.636 121.153 120.570 -0.089 0.000 2.252 457 I HA -0.223 3.947 4.170 0.001 0.000 0.245 457 I C 2.314 178.427 176.117 -0.007 0.000 1.102 457 I CA 0.750 62.030 61.300 -0.034 0.000 1.385 457 I CB -0.198 37.776 38.000 -0.043 0.000 1.064 457 I HN -0.072 nan 8.210 nan 0.000 0.414 458 V N 0.709 120.589 119.914 -0.057 0.000 2.358 458 V HA -0.228 3.893 4.120 0.001 0.000 0.246 458 V C 2.519 178.600 176.094 -0.022 0.000 1.047 458 V CA 1.697 63.973 62.300 -0.041 0.000 1.035 458 V CB -0.790 30.993 31.823 -0.066 0.000 0.658 458 V HN 0.354 nan 8.190 nan 0.000 0.452 459 R N -0.786 119.645 120.500 -0.115 0.000 2.081 459 R HA -0.181 4.160 4.340 0.001 0.000 0.235 459 R C 2.420 178.727 176.300 0.011 0.000 1.131 459 R CA 1.680 57.684 56.100 -0.160 0.000 0.960 459 R CB -0.601 29.308 30.300 -0.650 0.000 0.856 459 R HN 0.650 nan 8.270 nan 0.000 0.436 460 H N 0.664 119.682 119.070 -0.086 0.000 2.357 460 H HA -0.119 4.438 4.556 0.001 0.000 0.301 460 H C 1.848 177.157 175.328 -0.032 0.000 1.082 460 H CA 1.709 57.722 56.048 -0.058 0.000 1.342 460 H CB 0.351 30.061 29.762 -0.087 0.000 1.389 460 H HN 0.106 nan 8.280 nan 0.000 0.511 461 E N 1.025 121.184 120.200 -0.068 0.000 2.077 461 E HA -0.153 4.198 4.350 0.001 0.000 0.193 461 E C 2.605 179.164 176.600 -0.068 0.000 0.989 461 E CA 1.117 57.464 56.400 -0.089 0.000 0.800 461 E CB -0.268 29.433 29.700 0.003 0.000 0.746 461 E HN 0.373 nan 8.360 nan 0.000 0.452 462 R N 0.141 120.650 120.500 0.016 0.000 2.081 462 R HA -0.144 4.196 4.340 0.001 0.000 0.235 462 R C 2.525 178.864 176.300 0.065 0.000 1.131 462 R CA 1.667 57.817 56.100 0.085 0.000 0.960 462 R CB -0.228 30.197 30.300 0.208 0.000 0.856 462 R HN 0.104 nan 8.270 nan 0.000 0.436 463 R N 0.277 120.790 120.500 0.022 0.000 2.083 463 R HA -0.148 4.192 4.340 0.001 0.000 0.237 463 R C 2.080 178.298 176.300 -0.136 0.000 1.137 463 R CA 1.775 57.859 56.100 -0.028 0.000 0.951 463 R CB -0.182 30.072 30.300 -0.077 0.000 0.851 463 R HN 0.221 nan 8.270 nan 0.000 0.434 464 I N 1.028 121.422 120.570 -0.292 0.000 2.202 464 I HA -0.187 3.984 4.170 0.001 0.000 0.242 464 I C 2.359 178.460 176.117 -0.026 0.000 1.091 464 I CA 1.327 62.445 61.300 -0.304 0.000 1.368 464 I CB -1.331 36.428 38.000 -0.403 0.000 1.058 464 I HN 0.252 nan 8.210 nan 0.000 0.410 465 E N 1.419 121.637 120.200 0.031 0.000 2.110 465 E HA -0.152 4.199 4.350 0.001 0.000 0.193 465 E C 1.802 178.557 176.600 0.259 0.000 0.988 465 E CA 1.370 57.883 56.400 0.188 0.000 0.804 465 E CB -0.233 29.555 29.700 0.147 0.000 0.745 465 E HN 0.507 nan 8.360 nan 0.000 0.458 466 L N 0.009 121.329 121.223 0.162 0.000 2.700 466 L HA 0.440 4.781 4.340 0.001 0.000 0.234 466 L C 0.868 177.820 176.870 0.137 0.000 1.156 466 L CA -0.251 54.687 54.840 0.162 0.000 0.946 466 L CB -0.094 42.056 42.059 0.152 0.000 1.216 466 L HN 0.076 nan 8.230 nan 0.000 0.493 470 G N 1.439 110.410 108.800 0.285 0.000 2.136 470 G HA2 -0.280 3.680 3.960 0.001 0.000 0.242 470 G HA3 -0.280 3.680 3.960 0.001 0.000 0.242 470 G C 0.646 175.765 174.900 0.366 0.000 0.989 470 G CA 0.580 45.872 45.100 0.320 0.000 0.682 470 G HN 0.321 nan 8.290 nan 0.000 0.522 471 I N -1.144 119.622 120.570 0.326 0.000 4.035 471 I HA 0.166 4.336 4.170 0.001 0.000 0.321 471 I C 2.425 178.745 176.117 0.339 0.000 1.289 471 I CA 0.272 61.779 61.300 0.346 0.000 1.236 471 I CB 0.054 38.210 38.000 0.259 0.000 1.076 471 I HN 0.128 nan 8.210 nan 0.000 0.418 472 R N 1.265 121.934 120.500 0.281 0.000 2.081 472 R HA -0.242 4.098 4.340 0.001 0.000 0.235 472 R C 2.295 178.737 176.300 0.236 0.000 1.131 472 R CA 1.996 58.226 56.100 0.217 0.000 0.960 472 R CB -0.927 29.499 30.300 0.210 0.000 0.856 472 R HN 0.346 nan 8.270 nan 0.000 0.436 473 Y N -0.763 119.659 120.300 0.204 0.000 2.145 473 Y HA -0.219 4.332 4.550 0.001 0.000 0.286 473 Y C 1.916 177.967 175.900 0.251 0.000 1.145 473 Y CA 2.058 60.281 58.100 0.206 0.000 1.148 473 Y CB -0.839 37.754 38.460 0.222 0.000 0.981 473 Y HN 0.264 nan 8.280 nan 0.000 0.507 474 W N 1.797 123.185 121.300 0.147 0.000 2.321 474 W HA -0.240 4.421 4.660 0.001 0.000 0.306 474 W C 1.947 178.323 176.519 -0.239 0.000 1.217 474 W CA 2.420 59.765 57.345 -0.000 0.000 1.257 474 W CB -0.432 29.112 29.460 0.140 0.000 1.145 474 W HN 0.117 nan 8.180 nan 0.000 0.509 475 D N 0.498 120.743 120.400 -0.258 0.000 2.097 475 D HA -0.120 4.521 4.640 0.001 0.000 0.197 475 D C 1.428 177.187 176.300 -0.901 0.000 0.984 475 D CA 1.698 55.136 54.000 -0.936 0.000 0.826 475 D CB -0.999 39.184 40.800 -1.028 0.000 0.973 475 D HN 0.278 nan 8.370 nan 0.000 0.460 479 W N 2.603 123.821 121.300 -0.136 0.000 2.595 479 W HA 0.362 5.022 4.660 0.001 0.000 0.257 479 W C 1.202 177.696 176.519 -0.041 0.000 1.267 479 W CA 1.897 59.211 57.345 -0.051 0.000 1.300 479 W CB -0.341 29.101 29.460 -0.031 0.000 1.120 479 W HN 0.620 nan 8.180 nan 0.000 0.618 480 G N 1.592 110.485 108.800 0.155 0.000 2.176 480 G HA2 -0.321 3.640 3.960 0.001 0.000 0.252 480 G HA3 -0.321 3.640 3.960 0.001 0.000 0.252 480 G C 0.602 175.673 174.900 0.286 0.000 1.024 480 G CA 0.399 45.547 45.100 0.081 0.000 0.755 480 G HN 0.528 nan 8.290 nan 0.000 0.507 481 I N -3.783 116.936 120.570 0.248 0.000 4.082 481 I HA 0.675 4.845 4.170 0.001 0.000 0.337 481 I C 2.053 178.118 176.117 -0.086 0.000 1.352 481 I CA 0.696 62.027 61.300 0.051 0.000 1.097 481 I CB 0.103 38.145 38.000 0.071 0.000 1.048 481 I HN 0.125 nan 8.210 nan 0.000 0.393 482 A N 2.816 125.600 122.820 -0.061 0.000 1.940 482 A HA -0.273 4.048 4.320 0.001 0.000 0.219 482 A C 2.381 179.452 177.584 -0.855 0.000 1.176 482 A CA 2.226 53.969 52.037 -0.490 0.000 0.631 482 A CB -1.345 17.201 19.000 -0.756 0.000 0.814 482 A HN 0.811 nan 8.150 nan 0.000 0.446 483 H N -0.944 117.705 119.070 -0.703 0.000 2.521 483 H HA 0.054 4.610 4.556 0.001 0.000 0.286 483 H C 1.387 176.660 175.328 -0.092 0.000 1.034 483 H CA 1.318 57.141 56.048 -0.375 0.000 1.278 483 H CB -0.228 29.608 29.762 0.123 0.000 1.386 483 H HN 0.660 nan 8.280 nan 0.000 0.567 484 E N 1.018 120.861 120.200 -0.593 0.000 2.042 484 E HA -0.063 4.287 4.350 0.001 0.000 0.189 484 E C 2.595 179.109 176.600 -0.143 0.000 0.974 484 E CA 1.174 57.382 56.400 -0.320 0.000 0.806 484 E CB 0.208 29.720 29.700 -0.313 0.000 0.769 484 E HN 0.387 nan 8.360 nan 0.000 0.451 485 V N -0.578 119.252 119.914 -0.140 0.000 3.041 485 V HA 0.009 4.130 4.120 0.001 0.000 0.260 485 V C 1.511 177.594 176.094 -0.018 0.000 1.105 485 V CA 1.035 63.310 62.300 -0.042 0.000 1.125 485 V CB -0.412 31.410 31.823 -0.001 0.000 0.730 485 V HN 0.125 nan 8.190 nan 0.000 0.479 486 L N 1.662 122.834 121.223 -0.084 0.000 2.928 486 L HA 0.325 4.666 4.340 0.001 0.000 0.246 486 L C 1.625 178.537 176.870 0.069 0.000 1.239 486 L CA 0.620 55.454 54.840 -0.010 0.000 1.035 486 L CB 0.146 42.175 42.059 -0.050 0.000 1.360 486 L HN 0.462 nan 8.230 nan 0.000 0.529 487 S N -2.495 113.243 115.700 0.062 0.000 2.557 487 S HA 0.240 4.711 4.470 0.001 0.000 0.223 487 S C 0.620 175.286 174.600 0.109 0.000 0.969 487 S CA -0.539 57.725 58.200 0.107 0.000 0.927 487 S CB 0.317 63.577 63.200 0.100 0.000 0.806 487 S HN 0.259 nan 8.310 nan 0.000 0.489 488 Q N 1.173 121.039 119.800 0.110 0.000 2.378 488 Q HA 0.500 4.841 4.340 0.001 0.000 0.276 488 Q C -0.780 175.294 176.000 0.123 0.000 1.083 488 Q CA -0.656 55.225 55.803 0.131 0.000 0.856 488 Q CB 1.288 30.113 28.738 0.145 0.000 1.383 488 Q HN 0.267 nan 8.270 nan 0.000 0.458 489 K N 0.605 121.089 120.400 0.141 0.000 2.219 489 K HA 0.372 4.693 4.320 0.001 0.000 0.258 489 K C -0.120 176.419 176.600 -0.101 0.000 1.008 489 K CA -0.005 56.279 56.287 -0.005 0.000 0.928 489 K CB 0.474 32.998 32.500 0.040 0.000 0.983 489 K HN 0.383 nan 8.250 nan 0.000 0.484 490 I N 1.547 121.868 120.570 -0.415 0.000 2.378 490 I HA 0.293 4.463 4.170 0.001 0.000 0.291 490 I C -0.787 174.929 176.117 -0.669 0.000 0.992 490 I CA -0.694 60.407 61.300 -0.333 0.000 1.154 490 I CB 0.916 38.741 38.000 -0.292 0.000 1.315 490 I HN 0.446 nan 8.210 nan 0.000 0.448 491 W N 3.602 124.884 121.300 -0.030 0.000 2.736 491 W HA 0.734 5.395 4.660 0.001 0.000 0.355 491 W C 0.529 177.145 176.519 0.162 0.000 1.102 491 W CA -0.343 57.030 57.345 0.048 0.000 1.164 491 W CB 1.595 31.133 29.460 0.130 0.000 1.422 491 W HN 0.476 nan 8.180 nan 0.000 0.572 492 G N -0.207 108.903 108.800 0.517 0.000 3.119 492 G HA2 0.656 4.616 3.960 0.001 0.000 0.206 492 G HA3 0.656 4.616 3.960 0.001 0.000 0.206 492 G C -0.918 174.237 174.900 0.425 0.000 1.313 492 G CA -0.777 44.609 45.100 0.476 0.000 1.010 492 G HN 0.674 nan 8.290 nan 0.000 0.578 493 A N 0.194 123.021 122.820 0.011 0.000 2.406 493 A HA 0.601 4.921 4.320 0.001 0.000 0.243 493 A C -2.227 175.262 177.584 -0.160 0.000 1.082 493 A CA -0.654 51.138 52.037 -0.408 0.000 0.786 493 A CB -0.086 18.260 19.000 -1.089 0.000 1.029 493 A HN 0.378 nan 8.150 nan 0.000 0.495 494 P HA 0.358 nan 4.420 nan 0.000 0.284 494 P C -1.207 175.804 177.300 -0.482 0.000 1.253 494 P CA 0.259 63.260 63.100 -0.165 0.000 0.800 494 P CB 0.278 31.986 31.700 0.013 0.000 0.961 495 Y N 2.780 123.012 120.300 -0.114 0.000 2.501 495 Y HA 0.221 4.772 4.550 0.001 0.000 0.331 495 Y C -1.391 174.318 175.900 -0.318 0.000 0.950 495 Y CA -1.586 56.404 58.100 -0.184 0.000 1.120 495 Y CB 0.697 39.081 38.460 -0.126 0.000 1.154 495 Y HN 0.358 nan 8.280 nan 0.000 0.630 496 P HA -0.119 nan 4.420 nan 0.000 0.219 496 P C 1.471 178.508 177.300 -0.439 0.000 1.146 496 P CA 1.516 64.163 63.100 -0.755 0.000 0.808 496 P CB 0.364 31.714 31.700 -0.583 0.000 0.779 497 G N -0.490 108.192 108.800 -0.196 0.000 2.985 497 G HA2 -0.018 3.942 3.960 0.001 0.000 0.209 497 G HA3 -0.018 3.942 3.960 0.001 0.000 0.209 497 G C 0.498 175.381 174.900 -0.029 0.000 1.165 497 G CA 0.012 45.052 45.100 -0.099 0.000 0.776 497 G HN 0.360 nan 8.290 nan 0.000 0.541 498 S N 0.320 116.021 115.700 0.002 0.000 2.499 498 S HA 0.291 4.762 4.470 0.001 0.000 0.275 498 S C 1.925 176.575 174.600 0.084 0.000 1.257 498 S CA 0.371 58.600 58.200 0.048 0.000 1.050 498 S CB 1.045 64.294 63.200 0.082 0.000 0.937 498 S HN 0.332 nan 8.310 nan 0.000 0.490 499 T N 2.707 117.300 114.554 0.064 0.000 2.942 499 T HA 0.008 4.358 4.350 0.001 0.000 0.265 499 T C 1.266 176.028 174.700 0.103 0.000 1.062 499 T CA 0.496 62.642 62.100 0.077 0.000 1.139 499 T CB -0.121 68.780 68.868 0.054 0.000 0.883 499 T HN 0.615 nan 8.240 nan 0.000 0.468 500 Q N -0.424 119.434 119.800 0.097 0.000 2.408 500 Q HA 0.183 4.524 4.340 0.001 0.000 0.205 500 Q C 1.636 177.743 176.000 0.179 0.000 0.919 500 Q CA 0.265 56.130 55.803 0.102 0.000 0.932 500 Q CB -0.459 28.307 28.738 0.047 0.000 1.058 500 Q HN 0.745 nan 8.270 nan 0.000 0.517 501 Y N 2.019 122.395 120.300 0.126 0.000 2.081 501 Y HA -0.310 4.240 4.550 0.001 0.000 0.280 501 Y C 2.243 178.275 175.900 0.221 0.000 1.163 501 Y CA 2.146 60.396 58.100 0.250 0.000 1.135 501 Y CB -0.316 38.306 38.460 0.270 0.000 0.970 501 Y HN 0.119 nan 8.280 nan 0.000 0.498 502 A N -0.763 122.179 122.820 0.203 0.000 1.978 502 A HA -0.211 4.110 4.320 0.001 0.000 0.220 502 A C 2.123 179.679 177.584 -0.046 0.000 1.170 502 A CA 2.442 54.517 52.037 0.063 0.000 0.636 502 A CB -1.350 17.756 19.000 0.177 0.000 0.810 502 A HN 0.643 nan 8.150 nan 0.000 0.448 503 T N -4.459 110.096 114.554 0.002 0.000 3.069 503 T HA 0.109 4.460 4.350 0.001 0.000 0.252 503 T C 1.246 175.943 174.700 -0.005 0.000 1.053 503 T CA 1.215 63.312 62.100 -0.006 0.000 0.964 503 T CB -0.047 68.836 68.868 0.024 0.000 1.005 503 T HN 0.548 nan 8.240 nan 0.000 0.532 504 T N -2.082 112.478 114.554 0.010 0.000 2.964 504 T HA 0.211 4.562 4.350 0.001 0.000 0.249 504 T C 0.955 175.658 174.700 0.006 0.000 1.000 504 T CA 0.137 62.302 62.100 0.109 0.000 0.992 504 T CB -0.181 68.840 68.868 0.255 0.000 1.087 504 T HN 0.272 nan 8.240 nan 0.000 0.489 505 T N 1.735 116.076 114.554 -0.355 0.000 2.940 505 T HA 0.177 4.528 4.350 0.001 0.000 0.309 505 T C 1.103 175.540 174.700 -0.438 0.000 1.056 505 T CA 0.044 61.635 62.100 -0.849 0.000 1.137 505 T CB 0.588 68.858 68.868 -0.997 0.000 0.976 505 T HN 0.315 nan 8.240 nan 0.000 0.547 506 K N 2.187 122.351 120.400 -0.394 0.000 2.209 506 K HA 0.010 4.330 4.320 0.001 0.000 0.204 506 K C 0.832 177.141 176.600 -0.485 0.000 1.048 506 K CA 0.985 57.004 56.287 -0.447 0.000 0.940 506 K CB 0.171 32.313 32.500 -0.598 0.000 0.729 506 K HN 0.655 nan 8.250 nan 0.000 0.451 507 E N 0.395 120.323 120.200 -0.454 0.000 2.290 507 E HA 0.161 4.512 4.350 0.001 0.000 0.274 507 E C -1.388 175.224 176.600 0.019 0.000 0.889 507 E CA -0.513 55.734 56.400 -0.255 0.000 0.760 507 E CB 1.917 31.403 29.700 -0.356 0.000 1.206 507 E HN -0.238 nan 8.360 nan 0.000 0.419 508 V N 3.493 123.413 119.914 0.011 0.000 2.572 508 V HA -0.021 4.099 4.120 0.001 0.000 0.291 508 V C 0.314 176.499 176.094 0.152 0.000 1.039 508 V CA -0.039 62.311 62.300 0.083 0.000 1.055 508 V CB 1.010 32.850 31.823 0.029 0.000 0.969 508 V HN 0.727 nan 8.190 nan 0.000 0.482 509 D N 8.066 128.536 120.400 0.115 0.000 2.451 509 D HA 0.023 4.664 4.640 0.001 0.000 0.254 509 D C -1.055 175.047 176.300 -0.330 0.000 1.204 509 D CA -1.461 52.283 54.000 -0.427 0.000 0.896 509 D CB 1.305 41.835 40.800 -0.450 0.000 1.136 509 D HN 0.308 nan 8.370 nan 0.000 0.499 510 P HA -0.083 nan 4.420 nan 0.000 0.233 510 P C 0.959 178.138 177.300 -0.201 0.000 1.167 510 P CA 0.754 63.754 63.100 -0.168 0.000 0.770 510 P CB -0.077 31.582 31.700 -0.068 0.000 0.837 511 T N -4.844 109.532 114.554 -0.296 0.000 3.113 511 T HA 0.259 4.610 4.350 0.001 0.000 0.256 511 T C 1.529 176.081 174.700 -0.248 0.000 1.131 511 T CA 0.698 62.654 62.100 -0.240 0.000 1.074 511 T CB -1.039 67.679 68.868 -0.250 0.000 0.944 511 T HN 0.215 nan 8.240 nan 0.000 0.516 512 G N 1.546 110.157 108.800 -0.316 0.000 2.136 512 G HA2 -0.277 3.683 3.960 0.001 0.000 0.242 512 G HA3 -0.277 3.683 3.960 0.001 0.000 0.242 512 G C 0.363 174.994 174.900 -0.448 0.000 0.989 512 G CA 0.208 45.084 45.100 -0.372 0.000 0.682 512 G HN 0.633 nan 8.290 nan 0.000 0.522 513 N N -0.522 117.907 118.700 -0.452 0.000 2.235 513 N HA 0.394 5.135 4.740 0.001 0.000 0.209 513 N C 0.393 175.786 175.510 -0.194 0.000 1.122 513 N CA -0.259 52.555 53.050 -0.393 0.000 0.845 513 N CB 0.115 38.077 38.487 -0.875 0.000 1.004 513 N HN 0.491 nan 8.380 nan 0.000 0.499 514 Y N -0.460 119.683 120.300 -0.261 0.000 3.825 514 Y HA -0.306 4.245 4.550 0.001 0.000 0.221 514 Y C -0.061 175.674 175.900 -0.276 0.000 1.195 514 Y CA 0.041 57.891 58.100 -0.417 0.000 1.699 514 Y CB -2.378 35.783 38.460 -0.498 0.000 1.531 514 Y HN 0.136 nan 8.280 nan 0.000 0.640 515 R N 0.213 120.749 120.500 0.060 0.000 2.490 515 R HA 0.066 4.406 4.340 0.001 0.000 0.280 515 R C 0.396 177.163 176.300 0.778 0.000 1.077 515 R CA -0.508 55.786 56.100 0.325 0.000 1.065 515 R CB 0.485 30.922 30.300 0.228 0.000 1.003 515 R HN 0.390 nan 8.270 nan 0.000 0.470 516 W N 4.449 126.111 121.300 0.604 0.000 2.210 516 W HA -0.043 4.618 4.660 0.001 0.000 0.330 516 W C -0.632 176.189 176.519 0.502 0.000 1.334 516 W CA -0.311 57.378 57.345 0.573 0.000 1.227 516 W CB 0.372 30.014 29.460 0.303 0.000 1.178 516 W HN 0.496 nan 8.180 nan 0.000 0.560 517 Y N 6.270 126.341 120.300 -0.380 0.000 2.436 517 Y HA 0.127 4.678 4.550 0.001 0.000 0.336 517 Y C 0.379 175.945 175.900 -0.556 0.000 1.049 517 Y CA 0.309 58.003 58.100 -0.678 0.000 1.294 517 Y CB 0.878 38.926 38.460 -0.685 0.000 1.179 517 Y HN 0.215 nan 8.280 nan 0.000 0.520 518 V N 5.072 124.294 119.914 -1.152 0.000 2.627 518 V HA 0.431 4.552 4.120 0.001 0.000 0.239 518 V C 1.051 176.511 176.094 -1.056 0.000 1.077 518 V CA 1.055 62.855 62.300 -0.834 0.000 1.103 518 V CB -0.210 31.146 31.823 -0.779 0.000 0.802 518 V HN 1.018 nan 8.190 nan 0.000 0.482 519 G N 0.163 108.127 108.800 -1.392 0.000 2.335 519 G HA2 0.465 4.425 3.960 0.001 0.000 0.291 519 G HA3 0.465 4.425 3.960 0.001 0.000 0.291 519 G C -1.661 172.969 174.900 -0.450 0.000 1.261 519 G CA -0.123 44.550 45.100 -0.712 0.000 0.871 519 G HN 0.434 nan 8.290 nan 0.000 0.491 520 K N -1.056 119.333 120.400 -0.018 0.000 2.555 520 K HA 0.833 5.153 4.320 0.001 0.000 0.279 520 K C -1.135 175.618 176.600 0.255 0.000 0.986 520 K CA -1.142 55.202 56.287 0.094 0.000 0.880 520 K CB 2.200 34.771 32.500 0.117 0.000 1.474 520 K HN 0.638 nan 8.250 nan 0.000 0.433 521 R N -0.219 120.396 120.500 0.190 0.000 2.837 521 R HA 0.693 5.034 4.340 0.001 0.000 0.271 521 R C -1.234 175.145 176.300 0.133 0.000 0.993 521 R CA -1.132 55.062 56.100 0.157 0.000 0.931 521 R CB 2.336 32.697 30.300 0.103 0.000 1.206 521 R HN 0.779 nan 8.270 nan 0.000 0.474 522 A N 2.083 124.976 122.820 0.121 0.000 3.365 522 A HA 0.219 4.540 4.320 0.001 0.000 0.258 522 A C -0.817 176.856 177.584 0.148 0.000 0.964 522 A CA -0.519 51.595 52.037 0.128 0.000 0.988 522 A CB 0.043 19.100 19.000 0.096 0.000 1.193 522 A HN 0.649 nan 8.150 nan 0.000 0.508 523 F N 1.663 121.616 119.950 0.005 0.000 2.623 523 F HA 0.192 4.720 4.527 0.001 0.000 0.386 523 F C 0.775 176.580 175.800 0.009 0.000 1.068 523 F CA 0.775 58.765 58.000 -0.016 0.000 1.265 523 F CB 0.526 39.510 39.000 -0.028 0.000 1.026 523 F HN 0.429 nan 8.300 nan 0.000 0.568 524 R N 4.239 124.627 120.500 -0.187 0.000 2.254 524 R HA 0.199 4.540 4.340 0.001 0.000 0.318 524 R C -0.783 175.513 176.300 -0.006 0.000 1.031 524 R CA -0.833 55.232 56.100 -0.058 0.000 0.905 524 R CB 0.622 30.849 30.300 -0.122 0.000 1.050 524 R HN 0.540 nan 8.270 nan 0.000 0.456 525 N N 3.345 122.136 118.700 0.153 0.000 2.426 525 N HA 0.211 4.951 4.740 0.001 0.000 0.257 525 N C -1.591 173.970 175.510 0.086 0.000 1.002 525 N CA -1.809 51.340 53.050 0.165 0.000 0.942 525 N CB 1.141 39.639 38.487 0.018 0.000 1.112 525 N HN 0.427 nan 8.380 nan 0.000 0.499 526 P HA 0.147 nan 4.420 nan 0.000 0.264 526 P C 0.709 178.110 177.300 0.169 0.000 1.259 526 P CA 0.164 63.396 63.100 0.221 0.000 0.841 526 P CB 0.526 32.310 31.700 0.140 0.000 1.232 527 T N 0.987 115.560 114.554 0.032 0.000 2.665 527 T HA -0.133 4.217 4.350 0.001 0.000 0.268 527 T C 1.206 175.848 174.700 -0.097 0.000 1.035 527 T CA 1.752 63.840 62.100 -0.019 0.000 1.151 527 T CB -0.518 68.317 68.868 -0.054 0.000 0.862 527 T HN 0.196 nan 8.240 nan 0.000 0.438 528 D N -0.125 120.032 120.400 -0.406 0.000 2.363 528 D HA 0.029 4.670 4.640 0.001 0.000 0.226 528 D C 1.062 177.157 176.300 -0.341 0.000 1.020 528 D CA 0.289 53.882 54.000 -0.678 0.000 0.892 528 D CB -0.108 39.749 40.800 -1.572 0.000 0.900 528 D HN 0.475 nan 8.370 nan 0.000 0.531 529 Y N 0.690 121.043 120.300 0.088 0.000 2.571 529 Y HA 0.002 4.553 4.550 0.001 0.000 0.294 529 Y C 0.796 176.768 175.900 0.119 0.000 1.141 529 Y CA 0.667 58.898 58.100 0.218 0.000 1.308 529 Y CB 0.348 38.915 38.460 0.178 0.000 1.002 529 Y HN -0.248 nan 8.280 nan 0.000 0.551 530 T N -0.082 114.613 114.554 0.236 0.000 2.881 530 T HA 0.192 4.543 4.350 0.001 0.000 0.290 530 T C -1.061 173.827 174.700 0.312 0.000 1.000 530 T CA -0.806 61.416 62.100 0.204 0.000 0.978 530 T CB 0.869 69.841 68.868 0.173 0.000 0.997 530 T HN -0.058 nan 8.240 nan 0.000 0.443 531 W N 4.747 126.076 121.300 0.049 0.000 2.272 531 W HA 0.361 5.022 4.660 0.001 0.000 0.318 531 W C -2.099 174.519 176.519 0.165 0.000 1.255 531 W CA -2.840 54.501 57.345 -0.007 0.000 1.200 531 W CB -0.491 28.783 29.460 -0.309 0.000 1.170 531 W HN 0.367 nan 8.180 nan 0.000 0.549 532 P HA 0.071 nan 4.420 nan 0.000 0.274 532 P C 0.130 177.681 177.300 0.418 0.000 1.231 532 P CA -0.237 63.046 63.100 0.304 0.000 0.790 532 P CB 1.106 32.901 31.700 0.159 0.000 0.951 533 I N 2.669 123.378 120.570 0.232 0.000 2.710 533 I HA 0.029 4.200 4.170 0.001 0.000 0.286 533 I C -1.865 174.159 176.117 -0.154 0.000 1.181 533 I CA -1.958 59.310 61.300 -0.054 0.000 1.430 533 I CB -0.913 36.989 38.000 -0.164 0.000 1.367 533 I HN 0.191 nan 8.210 nan 0.000 0.577 534 P HA -0.015 nan 4.420 nan 0.000 0.266 534 P C 0.534 177.694 177.300 -0.233 0.000 1.195 534 P CA 0.030 62.982 63.100 -0.246 0.000 0.768 534 P CB 0.535 32.005 31.700 -0.383 0.000 0.838 535 Q N 3.270 122.997 119.800 -0.122 0.000 2.135 535 Q HA -0.208 4.133 4.340 0.001 0.000 0.204 535 Q C 1.867 177.800 176.000 -0.112 0.000 0.981 535 Q CA 2.568 58.315 55.803 -0.094 0.000 0.856 535 Q CB -0.929 27.776 28.738 -0.055 0.000 0.902 535 Q HN 0.544 nan 8.270 nan 0.000 0.425 536 S N -0.514 115.113 115.700 -0.123 0.000 2.399 536 S HA -0.148 4.322 4.470 0.001 0.000 0.231 536 S C 1.539 176.062 174.600 -0.127 0.000 1.022 536 S CA 1.160 59.297 58.200 -0.105 0.000 0.983 536 S CB -0.315 62.832 63.200 -0.088 0.000 0.803 536 S HN 0.356 nan 8.310 nan 0.000 0.480 537 E N 1.678 121.750 120.200 -0.213 0.000 2.112 537 E HA -0.008 4.343 4.350 0.001 0.000 0.190 537 E C 2.352 178.855 176.600 -0.162 0.000 0.979 537 E CA 0.820 57.088 56.400 -0.221 0.000 0.814 537 E CB -0.570 28.866 29.700 -0.440 0.000 0.762 537 E HN 0.727 nan 8.360 nan 0.000 0.460 538 Q N 0.690 120.392 119.800 -0.163 0.000 2.124 538 Q HA -0.119 4.222 4.340 0.001 0.000 0.202 538 Q C 1.763 177.723 176.000 -0.068 0.000 0.977 538 Q CA 1.041 56.785 55.803 -0.099 0.000 0.850 538 Q CB -0.138 28.551 28.738 -0.081 0.000 0.901 538 Q HN 0.202 nan 8.270 nan 0.000 0.429 539 N N 0.791 119.450 118.700 -0.069 0.000 2.188 539 N HA -0.093 4.648 4.740 0.001 0.000 0.184 539 N C 1.598 177.082 175.510 -0.042 0.000 1.018 539 N CA 0.881 53.902 53.050 -0.049 0.000 0.858 539 N CB -0.047 38.412 38.487 -0.046 0.000 0.989 539 N HN 0.239 nan 8.380 nan 0.000 0.426 540 I N -0.441 120.100 120.570 -0.049 0.000 3.030 540 I HA -0.003 4.168 4.170 0.001 0.000 0.270 540 I C -0.139 175.958 176.117 -0.034 0.000 1.211 540 I CA 0.345 61.622 61.300 -0.038 0.000 1.479 540 I CB 0.308 38.285 38.000 -0.038 0.000 1.105 540 I HN -0.048 nan 8.210 nan 0.000 0.447 541 N N 0.628 119.305 118.700 -0.039 0.000 2.573 541 N HA 0.264 5.005 4.740 0.001 0.000 0.262 541 N C -2.149 173.345 175.510 -0.026 0.000 1.029 541 N CA -2.217 50.815 53.050 -0.030 0.000 0.882 541 N CB 1.572 40.042 38.487 -0.029 0.000 1.204 541 N HN -0.161 nan 8.380 nan 0.000 0.519 542 P HA -0.068 nan 4.420 nan 0.000 0.220 542 P C 0.595 177.889 177.300 -0.010 0.000 1.144 542 P CA 0.972 64.062 63.100 -0.015 0.000 0.800 542 P CB 0.356 32.049 31.700 -0.012 0.000 0.772 543 N N -0.913 117.782 118.700 -0.008 0.000 2.512 543 N HA -0.015 4.725 4.740 0.001 0.000 0.183 543 N C 1.161 176.675 175.510 0.007 0.000 1.073 543 N CA 0.817 53.867 53.050 -0.000 0.000 0.911 543 N CB -0.209 38.278 38.487 -0.001 0.000 0.964 543 N HN 0.300 nan 8.380 nan 0.000 0.447 544 L N 0.185 121.407 121.223 -0.001 0.000 2.700 544 L HA 0.212 4.553 4.340 0.001 0.000 0.234 544 L C 0.814 177.677 176.870 -0.012 0.000 1.156 544 L CA -0.043 54.796 54.840 -0.000 0.000 0.946 544 L CB 0.204 42.248 42.059 -0.026 0.000 1.216 544 L HN -0.075 nan 8.230 nan 0.000 0.493 545 R N 0.000 120.495 120.500 -0.008 0.000 2.786 545 R HA 0.000 4.341 4.340 0.001 0.000 0.208 545 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 545 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 545 R HN 0.000 nan 8.270 nan 0.000 0.535