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 1nvd_1_B DATA FIRST_RESID 4 DATA SEQUENCE PTKISILGRE SIIADFGLWR NYVAKDLISD CSSTTYVLVT DTNIGSIYTP DATA SEQUENCE SFEEAFRKRA AEITPSPRLL IYNRPPGEVS KSRQTKADIE DWMLSQNPPC DATA SEQUENCE GRDTVVIALG GGVIGDLTGF VASTYMRGVR YVQVPTTLLA MVDSSIGGKT DATA SEQUENCE AIDTPLGKNL IGAIWQPTKI YIDLEFLETL PVREFINGMA EVIKTAAISS DATA SEQUENCE EEEFTALEEN AETILKAVRX XXXXXXXRFE GTEEILKARI LASARHKAYV DATA SEQUENCE VSADEREGGL RNLLNWGHSI GHAIEAILTP QILHGECVAI GMVKEAELAR DATA SEQUENCE HLGILKGVAV SRIVKCLAAY GLPTSLKDAR IRKLTAGKHC SVDQLMFNMA DATA SEQUENCE LDKKNDGPKK KIVLLSAIGT PYETRASVVA NEDIRVVLAP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.300 177.300 0.000 0.000 1.155 4 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 4 P CB 0.000 31.702 31.700 0.003 0.000 0.726 5 T N 2.114 116.665 114.554 -0.004 0.000 2.837 5 T HA 0.562 4.912 4.350 -0.001 0.000 0.285 5 T C -0.222 174.473 174.700 -0.009 0.000 0.984 5 T CA -0.663 61.437 62.100 -0.001 0.000 1.049 5 T CB 1.507 70.377 68.868 0.003 0.000 0.947 5 T HN 0.153 nan 8.240 nan 0.000 0.472 6 K N 2.366 122.765 120.400 -0.001 0.000 2.345 6 K HA 0.623 4.943 4.320 -0.001 0.000 0.255 6 K C -1.130 175.468 176.600 -0.003 0.000 0.934 6 K CA -0.794 55.491 56.287 -0.003 0.000 0.801 6 K CB 1.660 34.166 32.500 0.010 0.000 1.137 6 K HN 0.344 nan 8.250 nan 0.000 0.424 7 I N 0.986 121.549 120.570 -0.012 0.000 2.569 7 I HA 0.256 4.425 4.170 -0.001 0.000 0.296 7 I C -0.246 175.862 176.117 -0.015 0.000 1.028 7 I CA -0.291 61.004 61.300 -0.008 0.000 1.082 7 I CB 2.215 40.210 38.000 -0.008 0.000 1.264 7 I HN 0.414 nan 8.210 nan 0.000 0.429 8 S N 5.375 121.072 115.700 -0.005 0.000 2.549 8 S HA 0.771 5.240 4.470 -0.001 0.000 0.297 8 S C -0.695 173.899 174.600 -0.010 0.000 1.115 8 S CA -0.553 57.640 58.200 -0.011 0.000 1.059 8 S CB 1.383 64.582 63.200 -0.002 0.000 1.046 8 S HN 0.546 nan 8.310 nan 0.000 0.506 9 I N 2.617 123.171 120.570 -0.028 0.000 2.644 9 I HA 0.347 4.516 4.170 -0.001 0.000 0.291 9 I C -0.867 175.222 176.117 -0.047 0.000 1.180 9 I CA -0.956 60.324 61.300 -0.035 0.000 1.040 9 I CB 0.978 38.949 38.000 -0.050 0.000 1.255 9 I HN 0.752 nan 8.210 nan 0.000 0.422 10 L N 7.774 128.970 121.223 -0.046 0.000 3.737 10 L HA -0.244 4.096 4.340 -0.001 0.000 0.418 10 L C 1.024 177.868 176.870 -0.042 0.000 1.216 10 L CA 0.883 55.693 54.840 -0.051 0.000 0.915 10 L CB -1.816 40.204 42.059 -0.065 0.000 1.834 10 L HN 1.153 nan 8.230 nan 0.000 0.943 11 G N -0.584 108.199 108.800 -0.028 0.000 2.155 11 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.257 11 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.257 11 G C 0.255 175.140 174.900 -0.025 0.000 0.983 11 G CA 0.659 45.746 45.100 -0.022 0.000 0.676 11 G HN 0.531 nan 8.290 nan 0.000 0.528 12 R N -0.452 120.028 120.500 -0.033 0.000 2.628 12 R HA 0.434 4.773 4.340 -0.001 0.000 0.288 12 R C -0.395 175.884 176.300 -0.035 0.000 0.980 12 R CA -0.825 55.253 56.100 -0.036 0.000 0.891 12 R CB 1.515 31.782 30.300 -0.055 0.000 1.188 12 R HN 0.207 nan 8.270 nan 0.000 0.450 13 E N 1.573 121.759 120.200 -0.023 0.000 2.346 13 E HA -0.005 4.344 4.350 -0.001 0.000 0.317 13 E C 0.483 177.063 176.600 -0.034 0.000 1.404 13 E CA -0.079 56.309 56.400 -0.019 0.000 1.534 13 E CB 0.306 30.007 29.700 0.002 0.000 1.309 13 E HN 0.610 nan 8.360 nan 0.000 0.499 14 S N 0.358 116.019 115.700 -0.066 0.000 2.461 14 S HA 0.007 4.476 4.470 -0.001 0.000 0.228 14 S C 0.945 175.460 174.600 -0.141 0.000 1.005 14 S CA 0.089 58.223 58.200 -0.111 0.000 0.942 14 S CB 0.007 63.121 63.200 -0.142 0.000 0.776 14 S HN 0.244 nan 8.310 nan 0.000 0.514 15 I N 3.385 123.894 120.570 -0.101 0.000 2.337 15 I HA 0.293 4.462 4.170 -0.001 0.000 0.291 15 I C -0.601 175.477 176.117 -0.065 0.000 1.046 15 I CA -0.473 60.768 61.300 -0.098 0.000 1.324 15 I CB 0.781 38.740 38.000 -0.069 0.000 1.409 15 I HN 0.177 nan 8.210 nan 0.000 0.494 16 I N 5.862 126.390 120.570 -0.070 0.000 2.406 16 I HA 0.597 4.767 4.170 -0.001 0.000 0.290 16 I C 0.083 176.181 176.117 -0.031 0.000 0.999 16 I CA -0.616 60.656 61.300 -0.046 0.000 1.124 16 I CB 1.560 39.537 38.000 -0.038 0.000 1.289 16 I HN 0.540 nan 8.210 nan 0.000 0.441 17 A N 5.236 128.033 122.820 -0.037 0.000 2.335 17 A HA 0.784 5.103 4.320 -0.001 0.000 0.304 17 A C -0.883 176.694 177.584 -0.013 0.000 1.118 17 A CA -0.320 51.708 52.037 -0.014 0.000 0.757 17 A CB 1.704 20.700 19.000 -0.006 0.000 1.188 17 A HN 0.746 nan 8.150 nan 0.000 0.460 18 D N 0.671 121.073 120.400 0.004 0.000 2.725 18 D HA 0.289 4.928 4.640 -0.001 0.000 0.292 18 D C -1.831 174.522 176.300 0.089 0.000 1.288 18 D CA -0.270 53.755 54.000 0.042 0.000 0.784 18 D CB 1.239 42.036 40.800 -0.006 0.000 1.308 18 D HN 0.289 nan 8.370 nan 0.000 0.429 19 F N 0.946 120.896 119.950 0.000 0.000 2.391 19 F HA 0.508 5.034 4.527 -0.001 0.000 0.359 19 F C 1.142 176.949 175.800 0.011 0.000 1.122 19 F CA 0.868 58.873 58.000 0.009 0.000 1.120 19 F CB 0.824 39.838 39.000 0.023 0.000 1.142 19 F HN 0.549 nan 8.300 nan 0.000 0.483 20 G N 5.089 113.785 108.800 -0.173 0.000 2.179 20 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.220 20 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.220 20 G C 1.125 176.048 174.900 0.038 0.000 0.990 20 G CA 0.174 45.264 45.100 -0.016 0.000 0.646 20 G HN 0.712 nan 8.290 nan 0.000 0.517 21 L N -0.718 120.522 121.223 0.028 0.000 2.064 21 L HA -0.181 4.159 4.340 -0.001 0.000 0.216 21 L C 2.639 179.618 176.870 0.183 0.000 1.077 21 L CA 2.590 57.483 54.840 0.088 0.000 0.766 21 L CB -0.377 41.708 42.059 0.042 0.000 0.890 21 L HN 0.634 nan 8.230 nan 0.000 0.435 22 W N 1.244 122.495 121.300 -0.082 0.000 2.332 22 W HA -0.260 4.399 4.660 -0.001 0.000 0.321 22 W C 2.728 179.283 176.519 0.061 0.000 1.219 22 W CA 1.456 58.786 57.345 -0.025 0.000 1.277 22 W CB -0.209 29.142 29.460 -0.183 0.000 1.161 22 W HN 0.084 nan 8.180 nan 0.000 0.476 23 R N 0.114 120.656 120.500 0.070 0.000 2.105 23 R HA -0.175 4.165 4.340 -0.001 0.000 0.239 23 R C 0.956 177.232 176.300 -0.039 0.000 1.135 23 R CA 1.793 57.879 56.100 -0.023 0.000 0.967 23 R CB -0.500 29.831 30.300 0.052 0.000 0.861 23 R HN 0.418 nan 8.270 nan 0.000 0.442 24 N N -2.303 116.414 118.700 0.028 0.000 2.466 24 N HA -0.020 4.720 4.740 -0.001 0.000 0.272 24 N C -0.321 175.247 175.510 0.096 0.000 1.455 24 N CA -0.080 52.988 53.050 0.030 0.000 0.875 24 N CB 0.541 39.055 38.487 0.045 0.000 1.372 24 N HN 0.168 nan 8.380 nan 0.000 0.492 25 Y N 0.122 120.391 120.300 -0.052 0.000 2.713 25 Y HA 0.238 4.787 4.550 -0.001 0.000 0.265 25 Y C 1.675 177.512 175.900 -0.106 0.000 1.177 25 Y CA 0.251 58.326 58.100 -0.043 0.000 1.144 25 Y CB 0.139 38.604 38.460 0.008 0.000 1.360 25 Y HN -0.143 nan 8.280 nan 0.000 0.491 26 V N 1.656 121.606 119.914 0.061 0.000 2.219 26 V HA -0.359 3.760 4.120 -0.001 0.000 0.248 26 V C 2.647 178.716 176.094 -0.042 0.000 1.053 26 V CA 2.563 64.745 62.300 -0.197 0.000 1.009 26 V CB -1.705 30.031 31.823 -0.145 0.000 0.636 26 V HN 0.499 nan 8.190 nan 0.000 0.445 27 A N 0.033 122.867 122.820 0.024 0.000 1.881 27 A HA -0.395 3.925 4.320 -0.001 0.000 0.219 27 A C 2.356 179.865 177.584 -0.126 0.000 1.215 27 A CA 2.963 54.946 52.037 -0.090 0.000 0.648 27 A CB -0.784 17.999 19.000 -0.361 0.000 0.832 27 A HN 0.587 nan 8.150 nan 0.000 0.455 28 K N -0.855 119.436 120.400 -0.181 0.000 2.044 28 K HA -0.273 4.046 4.320 -0.001 0.000 0.210 28 K C 1.795 178.290 176.600 -0.175 0.000 1.049 28 K CA 2.142 58.309 56.287 -0.199 0.000 0.927 28 K CB -0.318 32.041 32.500 -0.235 0.000 0.713 28 K HN 0.466 nan 8.250 nan 0.000 0.443 29 D N 0.241 120.512 120.400 -0.214 0.000 2.144 29 D HA -0.103 4.536 4.640 -0.001 0.000 0.200 29 D C 2.008 178.366 176.300 0.097 0.000 0.978 29 D CA 0.860 54.797 54.000 -0.105 0.000 0.833 29 D CB 0.070 40.832 40.800 -0.063 0.000 0.961 29 D HN 0.222 nan 8.370 nan 0.000 0.470 30 L N 0.205 121.516 121.223 0.146 0.000 2.017 30 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 30 L C 2.302 179.311 176.870 0.232 0.000 1.073 30 L CA 0.565 55.563 54.840 0.263 0.000 0.745 30 L CB -0.443 41.777 42.059 0.268 0.000 0.894 30 L HN 0.191 nan 8.230 nan 0.000 0.432 31 I N 0.004 120.621 120.570 0.079 0.000 2.264 31 I HA -0.248 3.922 4.170 -0.001 0.000 0.248 31 I C 2.751 178.919 176.117 0.085 0.000 1.111 31 I CA 1.958 63.298 61.300 0.066 0.000 1.382 31 I CB -1.233 36.713 38.000 -0.089 0.000 1.060 31 I HN 0.392 nan 8.210 nan 0.000 0.418 32 S N 0.173 115.902 115.700 0.048 0.000 2.387 32 S HA -0.040 4.429 4.470 -0.001 0.000 0.221 32 S C 1.410 176.051 174.600 0.069 0.000 1.041 32 S CA 0.597 58.820 58.200 0.039 0.000 0.959 32 S CB -0.310 62.887 63.200 -0.004 0.000 0.843 32 S HN 0.305 nan 8.310 nan 0.000 0.488 33 D N -0.004 120.452 120.400 0.093 0.000 2.354 33 D HA 0.252 4.892 4.640 -0.001 0.000 0.209 33 D C -0.114 176.260 176.300 0.123 0.000 1.015 33 D CA 0.259 54.319 54.000 0.100 0.000 0.867 33 D CB 0.287 41.151 40.800 0.106 0.000 0.933 33 D HN 0.363 nan 8.370 nan 0.000 0.520 34 C N 0.997 120.405 119.300 0.180 0.000 2.975 34 C HA 0.379 4.838 4.460 -0.001 0.000 0.234 34 C C 0.479 175.615 174.990 0.244 0.000 1.666 34 C CA -1.059 58.083 59.018 0.206 0.000 1.534 34 C CB -1.168 26.744 27.740 0.286 0.000 2.642 34 C HN 0.101 nan 8.230 nan 0.000 0.516 35 S N 1.724 117.528 115.700 0.173 0.000 2.563 35 S HA 0.358 4.827 4.470 -0.001 0.000 0.294 35 S C 0.116 174.780 174.600 0.107 0.000 1.279 35 S CA 0.946 59.246 58.200 0.167 0.000 1.069 35 S CB 0.256 63.517 63.200 0.101 0.000 0.828 35 S HN 0.828 nan 8.310 nan 0.000 0.497 36 S N 1.780 117.552 115.700 0.121 0.000 2.627 36 S HA 0.401 4.871 4.470 -0.001 0.000 0.268 36 S C 0.575 175.208 174.600 0.055 0.000 1.130 36 S CA 0.026 58.207 58.200 -0.033 0.000 0.819 36 S CB 0.698 63.707 63.200 -0.318 0.000 1.100 36 S HN 0.911 nan 8.310 nan 0.000 0.465 37 T N -0.571 113.991 114.554 0.013 0.000 3.057 37 T HA 0.328 4.677 4.350 -0.001 0.000 0.254 37 T C 0.415 175.174 174.700 0.099 0.000 1.094 37 T CA 0.535 62.687 62.100 0.088 0.000 1.088 37 T CB -0.135 68.764 68.868 0.051 0.000 0.934 37 T HN 0.547 nan 8.240 nan 0.000 0.497 38 T N 1.594 116.111 114.554 -0.061 0.000 2.879 38 T HA 0.572 4.922 4.350 -0.001 0.000 0.290 38 T C -1.932 172.605 174.700 -0.272 0.000 0.993 38 T CA -0.516 61.553 62.100 -0.053 0.000 0.975 38 T CB 1.274 70.106 68.868 -0.059 0.000 0.981 38 T HN 0.201 nan 8.240 nan 0.000 0.439 39 Y N 1.218 121.543 120.300 0.041 0.000 2.338 39 Y HA 0.573 5.123 4.550 -0.001 0.000 0.333 39 Y C -0.287 175.616 175.900 0.006 0.000 0.968 39 Y CA -1.055 57.052 58.100 0.012 0.000 1.123 39 Y CB 1.600 40.007 38.460 -0.088 0.000 1.165 39 Y HN 0.337 nan 8.280 nan 0.000 0.452 40 V N 5.644 125.647 119.914 0.149 0.000 2.357 40 V HA 0.360 4.479 4.120 -0.001 0.000 0.284 40 V C -0.509 175.705 176.094 0.199 0.000 1.018 40 V CA -0.816 61.591 62.300 0.179 0.000 0.841 40 V CB 1.675 33.566 31.823 0.113 0.000 0.991 40 V HN 0.658 nan 8.190 nan 0.000 0.437 41 L N 6.504 127.858 121.223 0.219 0.000 2.296 41 L HA 0.716 5.055 4.340 -0.001 0.000 0.286 41 L C -0.873 176.090 176.870 0.154 0.000 1.023 41 L CA -0.311 54.630 54.840 0.168 0.000 0.812 41 L CB 1.582 43.736 42.059 0.159 0.000 1.223 41 L HN 0.436 nan 8.230 nan 0.000 0.421 42 V N 3.940 123.918 119.914 0.106 0.000 2.495 42 V HA 0.733 4.853 4.120 -0.001 0.000 0.298 42 V C 0.159 176.278 176.094 0.042 0.000 1.031 42 V CA -0.108 62.245 62.300 0.089 0.000 0.871 42 V CB 1.738 33.593 31.823 0.053 0.000 0.988 42 V HN 0.976 nan 8.190 nan 0.000 0.432 43 T N 0.571 115.151 114.554 0.043 0.000 2.637 43 T HA 0.610 4.960 4.350 -0.001 0.000 0.303 43 T C -1.420 173.286 174.700 0.009 0.000 1.288 43 T CA -0.697 61.404 62.100 0.000 0.000 1.040 43 T CB 1.796 70.660 68.868 -0.007 0.000 1.644 43 T HN 0.709 nan 8.240 nan 0.000 0.480 44 D N -1.091 119.305 120.400 -0.007 0.000 2.350 44 D HA 0.458 5.098 4.640 -0.001 0.000 0.238 44 D C 1.540 177.832 176.300 -0.013 0.000 0.989 44 D CA -0.060 53.934 54.000 -0.010 0.000 0.921 44 D CB 1.240 42.035 40.800 -0.009 0.000 1.297 44 D HN 0.721 nan 8.370 nan 0.000 0.490 45 T N -0.832 113.706 114.554 -0.027 0.000 2.721 45 T HA -0.267 4.082 4.350 -0.001 0.000 0.268 45 T C 1.223 175.920 174.700 -0.006 0.000 1.038 45 T CA 1.335 63.418 62.100 -0.028 0.000 1.145 45 T CB -0.537 68.308 68.868 -0.037 0.000 0.858 45 T HN 0.372 nan 8.240 nan 0.000 0.459 46 N N 1.764 120.467 118.700 0.004 0.000 2.047 46 N HA 0.095 4.835 4.740 -0.001 0.000 0.193 46 N C 2.064 177.598 175.510 0.040 0.000 1.055 46 N CA 1.515 54.575 53.050 0.017 0.000 0.847 46 N CB -0.544 37.956 38.487 0.021 0.000 1.038 46 N HN 0.420 nan 8.380 nan 0.000 0.427 47 I N 1.137 121.743 120.570 0.060 0.000 2.194 47 I HA -0.214 3.955 4.170 -0.001 0.000 0.246 47 I C 2.469 178.684 176.117 0.163 0.000 1.093 47 I CA 1.397 62.779 61.300 0.137 0.000 1.355 47 I CB -0.871 37.159 38.000 0.050 0.000 1.046 47 I HN 0.175 nan 8.210 nan 0.000 0.413 48 G N 1.131 109.984 108.800 0.089 0.000 2.511 48 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.216 48 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.216 48 G C 1.763 176.723 174.900 0.100 0.000 1.218 48 G CA 1.389 46.551 45.100 0.103 0.000 0.788 48 G HN 0.518 nan 8.290 nan 0.000 0.560 49 S N 0.384 116.112 115.700 0.047 0.000 2.441 49 S HA -0.086 4.383 4.470 -0.001 0.000 0.242 49 S C 2.180 176.775 174.600 -0.009 0.000 1.018 49 S CA 1.505 59.718 58.200 0.022 0.000 0.988 49 S CB -0.300 62.901 63.200 0.002 0.000 0.778 49 S HN 0.414 nan 8.310 nan 0.000 0.498 50 I N -1.616 118.919 120.570 -0.058 0.000 3.081 50 I HA 0.135 4.304 4.170 -0.001 0.000 0.274 50 I C 1.347 177.249 176.117 -0.359 0.000 1.178 50 I CA 0.646 61.784 61.300 -0.270 0.000 1.460 50 I CB 0.111 37.818 38.000 -0.488 0.000 1.137 50 I HN 0.226 nan 8.210 nan 0.000 0.443 51 Y N -0.116 120.304 120.300 0.199 0.000 2.426 51 Y HA 0.037 4.587 4.550 -0.001 0.000 0.249 51 Y C 2.602 178.813 175.900 0.517 0.000 1.103 51 Y CA 0.452 58.773 58.100 0.369 0.000 1.256 51 Y CB -0.346 38.278 38.460 0.273 0.000 1.208 51 Y HN 0.080 nan 8.280 nan 0.000 0.519 52 T N -2.022 112.802 114.554 0.450 0.000 2.732 52 T HA -0.062 4.287 4.350 -0.001 0.000 0.261 52 T C -0.476 174.429 174.700 0.342 0.000 1.040 52 T CA 0.898 63.252 62.100 0.424 0.000 1.145 52 T CB -1.509 67.520 68.868 0.269 0.000 0.866 52 T HN 0.026 nan 8.240 nan 0.000 0.427 53 P HA -0.207 nan 4.420 nan 0.000 0.217 53 P C 2.127 179.514 177.300 0.144 0.000 1.158 53 P CA 1.924 65.114 63.100 0.150 0.000 0.887 53 P CB -0.347 31.415 31.700 0.103 0.000 0.792 54 S N -1.799 114.013 115.700 0.186 0.000 2.359 54 S HA -0.230 4.239 4.470 -0.001 0.000 0.224 54 S C 1.897 176.519 174.600 0.037 0.000 1.035 54 S CA 1.281 59.556 58.200 0.125 0.000 1.018 54 S CB -1.249 62.072 63.200 0.201 0.000 0.876 54 S HN 0.011 nan 8.310 nan 0.000 0.448 55 F N 2.172 122.069 119.950 -0.089 0.000 2.186 55 F HA 0.069 4.596 4.527 -0.001 0.000 0.299 55 F C 2.244 177.991 175.800 -0.090 0.000 1.090 55 F CA 1.821 59.650 58.000 -0.285 0.000 1.307 55 F CB -0.525 38.283 39.000 -0.319 0.000 1.019 55 F HN 0.336 nan 8.300 nan 0.000 0.489 56 E N -0.333 119.890 120.200 0.039 0.000 2.070 56 E HA -0.300 4.049 4.350 -0.001 0.000 0.197 56 E C 2.020 178.584 176.600 -0.061 0.000 1.004 56 E CA 1.589 57.993 56.400 0.007 0.000 0.805 56 E CB -0.290 29.465 29.700 0.093 0.000 0.744 56 E HN 0.321 nan 8.360 nan 0.000 0.451 57 E N 0.759 120.919 120.200 -0.068 0.000 2.150 57 E HA -0.092 4.258 4.350 -0.001 0.000 0.193 57 E C 1.776 178.278 176.600 -0.164 0.000 0.985 57 E CA 1.198 57.547 56.400 -0.085 0.000 0.814 57 E CB -0.157 29.512 29.700 -0.052 0.000 0.752 57 E HN 0.238 nan 8.360 nan 0.000 0.466 58 A N -0.295 122.375 122.820 -0.251 0.000 1.930 58 A HA -0.083 4.236 4.320 -0.001 0.000 0.217 58 A C 2.126 179.477 177.584 -0.388 0.000 1.175 58 A CA 1.209 53.055 52.037 -0.317 0.000 0.627 58 A CB -0.798 17.970 19.000 -0.386 0.000 0.815 58 A HN 0.421 nan 8.150 nan 0.000 0.443 59 F N 0.568 120.115 119.950 -0.673 0.000 2.074 59 F HA -0.074 4.453 4.527 -0.001 0.000 0.293 59 F C 2.321 177.911 175.800 -0.349 0.000 1.116 59 F CA 1.857 59.482 58.000 -0.625 0.000 1.212 59 F CB -0.362 38.194 39.000 -0.740 0.000 0.998 59 F HN 0.197 nan 8.300 nan 0.000 0.471 60 R N 0.672 121.036 120.500 -0.227 0.000 2.159 60 R HA -0.208 4.131 4.340 -0.001 0.000 0.237 60 R C 2.282 178.425 176.300 -0.262 0.000 1.131 60 R CA 1.719 57.684 56.100 -0.226 0.000 0.982 60 R CB -0.347 29.916 30.300 -0.061 0.000 0.868 60 R HN 0.329 nan 8.270 nan 0.000 0.453 61 K N -0.377 119.873 120.400 -0.249 0.000 2.228 61 K HA -0.056 4.264 4.320 -0.001 0.000 0.202 61 K C 2.009 178.463 176.600 -0.243 0.000 1.051 61 K CA 0.529 56.693 56.287 -0.205 0.000 0.960 61 K CB 0.172 32.571 32.500 -0.168 0.000 0.743 61 K HN -0.019 nan 8.250 nan 0.000 0.458 62 R N 0.044 120.339 120.500 -0.342 0.000 2.223 62 R HA 0.162 4.501 4.340 -0.001 0.000 0.198 62 R C 1.623 177.692 176.300 -0.385 0.000 0.984 62 R CA 0.908 56.808 56.100 -0.334 0.000 1.018 62 R CB 0.019 30.104 30.300 -0.358 0.000 0.945 62 R HN 0.219 nan 8.270 nan 0.000 0.479 63 A N 0.344 122.837 122.820 -0.545 0.000 1.970 63 A HA 0.095 4.415 4.320 -0.001 0.000 0.216 63 A C 2.208 179.629 177.584 -0.272 0.000 1.170 63 A CA 1.124 52.857 52.037 -0.506 0.000 0.645 63 A CB -0.417 18.125 19.000 -0.763 0.000 0.816 63 A HN 0.286 nan 8.150 nan 0.000 0.447 64 A N 0.006 122.689 122.820 -0.228 0.000 2.042 64 A HA -0.228 4.092 4.320 -0.001 0.000 0.222 64 A C 1.919 179.436 177.584 -0.112 0.000 1.167 64 A CA 1.942 53.894 52.037 -0.142 0.000 0.649 64 A CB -0.356 18.570 19.000 -0.122 0.000 0.809 64 A HN 0.495 nan 8.150 nan 0.000 0.457 65 E N -0.228 119.898 120.200 -0.124 0.000 2.008 65 E HA -0.034 4.316 4.350 -0.001 0.000 0.191 65 E C 0.620 177.176 176.600 -0.073 0.000 0.986 65 E CA 0.184 56.530 56.400 -0.090 0.000 0.807 65 E CB -0.603 29.042 29.700 -0.092 0.000 0.766 65 E HN 0.537 nan 8.360 nan 0.000 0.450 66 I N 0.975 121.496 120.570 -0.081 0.000 3.003 66 I HA -0.109 4.061 4.170 -0.001 0.000 0.294 66 I C 0.701 176.796 176.117 -0.037 0.000 1.237 66 I CA 1.265 62.535 61.300 -0.050 0.000 1.417 66 I CB 0.192 38.165 38.000 -0.045 0.000 1.340 66 I HN -0.125 nan 8.210 nan 0.000 0.594 67 T N 5.544 120.089 114.554 -0.016 0.000 3.295 67 T HA 0.473 4.822 4.350 -0.001 0.000 0.331 67 T C -2.493 172.209 174.700 0.004 0.000 1.142 67 T CA -1.065 61.030 62.100 -0.008 0.000 1.078 67 T CB 0.732 69.592 68.868 -0.013 0.000 1.150 67 T HN 0.614 nan 8.240 nan 0.000 0.465 68 P HA 0.317 nan 4.420 nan 0.000 0.269 68 P C -0.520 176.792 177.300 0.019 0.000 1.215 68 P CA -0.411 62.698 63.100 0.014 0.000 0.780 68 P CB 0.441 32.154 31.700 0.021 0.000 0.898 69 S N 2.958 118.667 115.700 0.016 0.000 2.516 69 S HA 0.189 4.659 4.470 -0.001 0.000 0.282 69 S C -1.664 172.977 174.600 0.069 0.000 1.286 69 S CA -0.636 57.573 58.200 0.015 0.000 1.066 69 S CB -0.347 62.855 63.200 0.003 0.000 0.884 69 S HN 0.469 nan 8.310 nan 0.000 0.491 70 P HA 0.238 nan 4.420 nan 0.000 0.275 70 P C -0.583 176.936 177.300 0.366 0.000 1.228 70 P CA -0.649 62.603 63.100 0.252 0.000 0.786 70 P CB 0.676 32.587 31.700 0.351 0.000 0.927 71 R N 1.596 122.325 120.500 0.383 0.000 2.643 71 R HA 0.756 5.096 4.340 -0.001 0.000 0.272 71 R C -0.964 175.536 176.300 0.333 0.000 0.995 71 R CA -1.161 55.147 56.100 0.348 0.000 1.032 71 R CB 0.656 31.066 30.300 0.184 0.000 1.126 71 R HN 0.316 nan 8.270 nan 0.000 0.505 72 L N 2.440 123.759 121.223 0.159 0.000 2.372 72 L HA 0.437 4.776 4.340 -0.001 0.000 0.274 72 L C -1.594 175.324 176.870 0.081 0.000 0.988 72 L CA -0.602 54.176 54.840 -0.104 0.000 0.833 72 L CB 1.651 43.382 42.059 -0.547 0.000 1.236 72 L HN 0.642 nan 8.230 nan 0.000 0.410 73 L N 6.174 127.487 121.223 0.150 0.000 2.307 73 L HA 0.586 4.925 4.340 -0.001 0.000 0.284 73 L C -0.560 176.550 176.870 0.400 0.000 1.023 73 L CA -0.567 54.448 54.840 0.292 0.000 0.810 73 L CB 1.754 43.953 42.059 0.234 0.000 1.231 73 L HN 0.524 nan 8.230 nan 0.000 0.423 74 I N 2.732 123.530 120.570 0.381 0.000 2.404 74 I HA 0.317 4.487 4.170 -0.001 0.000 0.293 74 I C -1.223 174.915 176.117 0.034 0.000 0.992 74 I CA -0.699 60.738 61.300 0.229 0.000 1.149 74 I CB 1.863 39.951 38.000 0.147 0.000 1.315 74 I HN 0.457 nan 8.210 nan 0.000 0.446 75 Y N 5.802 125.965 120.300 -0.229 0.000 2.331 75 Y HA 0.433 4.983 4.550 -0.001 0.000 0.334 75 Y C -0.857 174.874 175.900 -0.283 0.000 0.960 75 Y CA -0.820 56.947 58.100 -0.556 0.000 1.130 75 Y CB 1.312 39.269 38.460 -0.838 0.000 1.164 75 Y HN 0.489 nan 8.280 nan 0.000 0.458 76 N N 4.265 122.624 118.700 -0.569 0.000 2.437 76 N HA 0.560 5.299 4.740 -0.001 0.000 0.259 76 N C -0.264 175.066 175.510 -0.301 0.000 0.983 76 N CA -0.268 52.607 53.050 -0.292 0.000 0.937 76 N CB 0.935 39.279 38.487 -0.239 0.000 1.122 76 N HN 0.820 nan 8.380 nan 0.000 0.499 77 R N 2.330 122.827 120.500 -0.004 0.000 2.573 77 R HA 0.644 4.984 4.340 -0.001 0.000 0.272 77 R C -2.632 173.669 176.300 0.001 0.000 1.009 77 R CA -1.711 54.436 56.100 0.078 0.000 1.059 77 R CB -0.688 29.708 30.300 0.160 0.000 1.112 77 R HN 0.389 nan 8.270 nan 0.000 0.517 78 P HA 0.157 nan 4.420 nan 0.000 0.268 78 P C -2.372 174.928 177.300 -0.001 0.000 1.205 78 P CA -0.907 62.188 63.100 -0.008 0.000 0.771 78 P CB 0.597 32.296 31.700 -0.003 0.000 0.858 79 P HA 0.259 nan 4.420 nan 0.000 0.274 79 P C 0.072 177.372 177.300 0.001 0.000 1.246 79 P CA 0.468 63.567 63.100 -0.002 0.000 0.795 79 P CB 0.477 32.176 31.700 -0.001 0.000 1.006 80 G N 0.644 109.444 108.800 0.001 0.000 2.662 80 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.686 80 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.686 80 G C 0.524 175.426 174.900 0.003 0.000 1.271 80 G CA 0.057 45.160 45.100 0.003 0.000 0.816 80 G HN 0.465 nan 8.290 nan 0.000 0.608 81 E N -0.499 119.703 120.200 0.004 0.000 2.209 81 E HA -0.075 4.274 4.350 -0.001 0.000 0.196 81 E C 2.640 179.243 176.600 0.004 0.000 0.993 81 E CA 1.839 58.241 56.400 0.002 0.000 0.819 81 E CB -0.076 29.628 29.700 0.007 0.000 0.745 81 E HN 1.191 nan 8.360 nan 0.000 0.477 82 V N -0.230 119.688 119.914 0.007 0.000 2.660 82 V HA -0.279 3.841 4.120 -0.001 0.000 0.257 82 V C 1.756 177.857 176.094 0.012 0.000 1.088 82 V CA 2.308 64.614 62.300 0.009 0.000 1.106 82 V CB -0.318 31.511 31.823 0.009 0.000 0.686 82 V HN 0.275 nan 8.190 nan 0.000 0.481 83 S N -0.867 114.840 115.700 0.012 0.000 2.489 83 S HA 0.065 4.534 4.470 -0.001 0.000 0.228 83 S C 1.033 175.643 174.600 0.017 0.000 0.995 83 S CA 0.290 58.500 58.200 0.017 0.000 0.934 83 S CB -0.129 63.083 63.200 0.020 0.000 0.771 83 S HN 0.593 nan 8.310 nan 0.000 0.522 84 K N 3.318 123.726 120.400 0.013 0.000 2.278 84 K HA 0.164 4.483 4.320 -0.001 0.000 0.237 84 K C -0.116 176.499 176.600 0.026 0.000 1.229 84 K CA -0.114 56.184 56.287 0.019 0.000 1.155 84 K CB -0.104 32.396 32.500 0.001 0.000 1.590 84 K HN 0.348 nan 8.250 nan 0.000 0.290 85 S N -0.559 115.160 115.700 0.032 0.000 2.667 85 S HA 0.395 4.865 4.470 -0.001 0.000 0.292 85 S C 0.792 175.414 174.600 0.038 0.000 1.126 85 S CA -1.051 57.168 58.200 0.032 0.000 0.881 85 S CB 2.061 65.273 63.200 0.021 0.000 1.132 85 S HN 0.380 nan 8.310 nan 0.000 0.492 86 R N 0.001 120.521 120.500 0.034 0.000 2.092 86 R HA -0.080 4.259 4.340 -0.001 0.000 0.231 86 R C 2.366 178.667 176.300 0.002 0.000 1.119 86 R CA 1.680 57.794 56.100 0.023 0.000 0.970 86 R CB -0.451 29.861 30.300 0.021 0.000 0.864 86 R HN 0.772 nan 8.270 nan 0.000 0.440 87 Q N 0.210 120.015 119.800 0.008 0.000 2.020 87 Q HA -0.124 4.215 4.340 -0.001 0.000 0.202 87 Q C 1.702 177.706 176.000 0.006 0.000 0.982 87 Q CA 2.392 58.200 55.803 0.008 0.000 0.838 87 Q CB -0.303 28.444 28.738 0.015 0.000 0.899 87 Q HN 0.178 nan 8.270 nan 0.000 0.423 88 T N 0.466 115.024 114.554 0.007 0.000 2.867 88 T HA -0.121 4.229 4.350 -0.001 0.000 0.268 88 T C 1.562 176.232 174.700 -0.051 0.000 1.057 88 T CA 1.401 63.501 62.100 -0.000 0.000 1.136 88 T CB -0.210 68.666 68.868 0.014 0.000 0.874 88 T HN 0.362 nan 8.240 nan 0.000 0.466 89 K N 1.168 121.540 120.400 -0.048 0.000 2.057 89 K HA 0.016 4.335 4.320 -0.001 0.000 0.206 89 K C 2.515 179.057 176.600 -0.097 0.000 1.050 89 K CA 1.146 57.375 56.287 -0.096 0.000 0.935 89 K CB -0.312 32.120 32.500 -0.112 0.000 0.715 89 K HN 0.258 nan 8.250 nan 0.000 0.439 90 A N 1.629 124.413 122.820 -0.061 0.000 1.877 90 A HA -0.193 4.127 4.320 -0.001 0.000 0.216 90 A C 1.695 179.273 177.584 -0.010 0.000 1.186 90 A CA 1.993 54.007 52.037 -0.039 0.000 0.620 90 A CB -0.683 18.304 19.000 -0.022 0.000 0.822 90 A HN 0.415 nan 8.150 nan 0.000 0.443 91 D N 0.228 120.628 120.400 -0.001 0.000 2.104 91 D HA -0.159 4.480 4.640 -0.001 0.000 0.194 91 D C 1.874 178.178 176.300 0.007 0.000 0.994 91 D CA 1.467 55.493 54.000 0.043 0.000 0.830 91 D CB -0.442 40.408 40.800 0.083 0.000 0.959 91 D HN 0.542 nan 8.370 nan 0.000 0.452 92 I N 1.085 121.539 120.570 -0.192 0.000 2.226 92 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 92 I C 2.295 178.416 176.117 0.007 0.000 1.100 92 I CA 1.145 62.239 61.300 -0.342 0.000 1.374 92 I CB -0.276 37.427 38.000 -0.495 0.000 1.057 92 I HN -0.001 nan 8.210 nan 0.000 0.413 93 E N 0.877 121.086 120.200 0.016 0.000 2.031 93 E HA -0.239 4.110 4.350 -0.001 0.000 0.193 93 E C 1.776 178.471 176.600 0.158 0.000 0.994 93 E CA 1.526 58.005 56.400 0.132 0.000 0.800 93 E CB -0.155 29.588 29.700 0.073 0.000 0.752 93 E HN 0.436 nan 8.360 nan 0.000 0.447 94 D N -0.015 120.452 120.400 0.112 0.000 2.182 94 D HA -0.176 4.463 4.640 -0.001 0.000 0.201 94 D C 1.460 177.858 176.300 0.163 0.000 0.986 94 D CA 0.744 54.811 54.000 0.111 0.000 0.847 94 D CB -0.361 40.498 40.800 0.097 0.000 0.942 94 D HN 0.310 nan 8.370 nan 0.000 0.467 95 W N 0.903 122.225 121.300 0.037 0.000 2.418 95 W HA -0.031 4.629 4.660 -0.001 0.000 0.292 95 W C 2.151 178.704 176.519 0.057 0.000 1.213 95 W CA 1.003 58.391 57.345 0.070 0.000 1.283 95 W CB -0.259 29.281 29.460 0.134 0.000 1.119 95 W HN -0.143 nan 8.180 nan 0.000 0.542 96 M N -0.098 119.460 119.600 -0.069 0.000 2.254 96 M HA -0.130 4.349 4.480 -0.001 0.000 0.265 96 M C 1.976 178.225 176.300 -0.084 0.000 1.066 96 M CA 1.385 56.520 55.300 -0.274 0.000 1.123 96 M CB -0.513 31.947 32.600 -0.232 0.000 1.388 96 M HN 0.002 nan 8.290 nan 0.000 0.425 97 L N -0.543 120.720 121.223 0.066 0.000 2.240 97 L HA -0.074 4.265 4.340 -0.001 0.000 0.211 97 L C 2.558 179.409 176.870 -0.031 0.000 1.106 97 L CA 0.917 55.786 54.840 0.049 0.000 0.793 97 L CB -0.435 41.641 42.059 0.028 0.000 0.927 97 L HN 0.355 nan 8.230 nan 0.000 0.446 98 S N -2.074 113.588 115.700 -0.063 0.000 2.527 98 S HA 0.011 4.480 4.470 -0.001 0.000 0.222 98 S C 1.055 175.586 174.600 -0.115 0.000 0.985 98 S CA -0.243 57.920 58.200 -0.062 0.000 0.921 98 S CB -0.112 63.082 63.200 -0.009 0.000 0.772 98 S HN 0.244 nan 8.310 nan 0.000 0.529 99 Q N 2.361 122.028 119.800 -0.220 0.000 2.540 99 Q HA 0.226 4.566 4.340 -0.001 0.000 0.256 99 Q C -0.393 175.542 176.000 -0.109 0.000 1.084 99 Q CA 0.485 56.155 55.803 -0.222 0.000 0.956 99 Q CB 0.028 28.569 28.738 -0.327 0.000 1.303 99 Q HN 0.540 nan 8.270 nan 0.000 0.509 100 N N 1.438 120.092 118.700 -0.077 0.000 2.576 100 N HA 0.294 5.033 4.740 -0.001 0.000 0.269 100 N C -2.505 172.990 175.510 -0.026 0.000 1.058 100 N CA -1.220 51.807 53.050 -0.039 0.000 0.860 100 N CB 0.839 39.314 38.487 -0.020 0.000 1.249 100 N HN 0.271 nan 8.380 nan 0.000 0.525 101 P HA 0.420 nan 4.420 nan 0.000 0.274 101 P C -2.812 174.461 177.300 -0.046 0.000 1.256 101 P CA -1.120 61.965 63.100 -0.026 0.000 0.795 101 P CB 0.039 31.732 31.700 -0.012 0.000 1.038 102 P HA 0.066 nan 4.420 nan 0.000 0.271 102 P C -0.324 176.964 177.300 -0.020 0.000 1.218 102 P CA -0.212 62.863 63.100 -0.040 0.000 0.780 102 P CB 0.232 31.921 31.700 -0.018 0.000 0.901 103 C N 3.324 122.608 119.300 -0.027 0.000 2.651 103 C HA 0.447 4.906 4.460 -0.001 0.000 0.410 103 C C 1.472 176.552 174.990 0.150 0.000 1.372 103 C CA 0.296 59.305 59.018 -0.015 0.000 1.707 103 C CB -0.865 26.776 27.740 -0.165 0.000 2.501 103 C HN 0.677 nan 8.230 nan 0.000 0.598 104 G N 2.381 111.240 108.800 0.097 0.000 2.795 104 G HA2 0.377 4.337 3.960 -0.001 0.000 0.267 104 G HA3 0.377 4.337 3.960 -0.001 0.000 0.267 104 G C 0.585 175.572 174.900 0.145 0.000 1.362 104 G CA -0.706 44.467 45.100 0.122 0.000 1.048 104 G HN 0.715 nan 8.290 nan 0.000 0.547 105 R N -0.193 120.367 120.500 0.100 0.000 2.341 105 R HA -0.055 4.284 4.340 -0.001 0.000 0.213 105 R C 1.339 177.687 176.300 0.079 0.000 1.082 105 R CA 1.256 57.417 56.100 0.103 0.000 1.017 105 R CB 0.133 30.473 30.300 0.066 0.000 0.860 105 R HN 0.640 nan 8.270 nan 0.000 0.473 106 D N -0.866 119.559 120.400 0.043 0.000 2.350 106 D HA -0.043 4.596 4.640 -0.001 0.000 0.213 106 D C 0.048 176.323 176.300 -0.041 0.000 1.031 106 D CA 0.098 54.103 54.000 0.008 0.000 0.861 106 D CB -0.099 40.698 40.800 -0.005 0.000 0.926 106 D HN -0.227 nan 8.370 nan 0.000 0.520 107 T N 0.709 115.243 114.554 -0.033 0.000 2.933 107 T HA 0.161 4.511 4.350 -0.001 0.000 0.306 107 T C 0.073 174.724 174.700 -0.082 0.000 1.045 107 T CA -0.007 62.035 62.100 -0.097 0.000 1.143 107 T CB 1.461 70.260 68.868 -0.114 0.000 1.003 107 T HN -0.093 nan 8.240 nan 0.000 0.540 108 V N 5.246 125.061 119.914 -0.166 0.000 2.326 108 V HA 0.263 4.382 4.120 -0.001 0.000 0.281 108 V C 0.198 176.331 176.094 0.066 0.000 1.015 108 V CA -0.738 61.532 62.300 -0.050 0.000 0.823 108 V CB 1.508 33.239 31.823 -0.154 0.000 1.009 108 V HN 0.718 nan 8.190 nan 0.000 0.436 109 V N 6.657 126.658 119.914 0.145 0.000 2.607 109 V HA 0.444 4.564 4.120 -0.001 0.000 0.289 109 V C 0.046 176.290 176.094 0.249 0.000 1.053 109 V CA -0.291 62.111 62.300 0.170 0.000 0.996 109 V CB 1.653 33.555 31.823 0.132 0.000 0.995 109 V HN 0.651 nan 8.190 nan 0.000 0.476 110 I N 3.648 124.345 120.570 0.212 0.000 2.382 110 I HA 0.535 4.704 4.170 -0.001 0.000 0.285 110 I C 0.306 176.503 176.117 0.134 0.000 1.007 110 I CA -0.485 60.932 61.300 0.194 0.000 1.142 110 I CB 1.586 39.687 38.000 0.168 0.000 1.289 110 I HN 0.662 nan 8.210 nan 0.000 0.453 111 A N 7.370 130.275 122.820 0.141 0.000 2.316 111 A HA 0.548 4.867 4.320 -0.001 0.000 0.311 111 A C -0.698 176.855 177.584 -0.052 0.000 1.339 111 A CA -0.289 51.791 52.037 0.072 0.000 0.960 111 A CB 0.208 19.292 19.000 0.140 0.000 1.152 111 A HN 0.625 nan 8.150 nan 0.000 0.547 112 L N 3.931 125.082 121.223 -0.119 0.000 2.283 112 L HA 0.752 5.092 4.340 -0.001 0.000 0.281 112 L C 0.343 177.038 176.870 -0.292 0.000 1.033 112 L CA 1.161 55.821 54.840 -0.300 0.000 0.848 112 L CB 0.580 42.433 42.059 -0.344 0.000 1.226 112 L HN 1.044 nan 8.230 nan 0.000 0.429 113 G N 2.215 110.804 108.800 -0.352 0.000 2.368 113 G HA2 0.382 4.342 3.960 -0.001 0.000 0.269 113 G HA3 0.382 4.342 3.960 -0.001 0.000 0.269 113 G C -0.515 174.237 174.900 -0.246 0.000 1.291 113 G CA -0.246 44.684 45.100 -0.284 0.000 0.903 113 G HN 0.800 nan 8.290 nan 0.000 0.483 114 G N -1.105 107.597 108.800 -0.163 0.000 2.574 114 G HA2 0.541 4.501 3.960 -0.001 0.000 0.248 114 G HA3 0.541 4.501 3.960 -0.001 0.000 0.248 114 G C 1.469 176.315 174.900 -0.090 0.000 1.422 114 G CA 0.649 45.673 45.100 -0.128 0.000 1.051 114 G HN 1.696 nan 8.290 nan 0.000 0.560 115 G N -1.147 107.609 108.800 -0.072 0.000 2.442 115 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.219 115 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.219 115 G C 1.656 176.524 174.900 -0.053 0.000 1.141 115 G CA 1.448 46.510 45.100 -0.063 0.000 0.763 115 G HN 0.385 nan 8.290 nan 0.000 0.554 116 V N 1.581 121.466 119.914 -0.048 0.000 2.223 116 V HA -0.170 3.950 4.120 -0.001 0.000 0.244 116 V C 2.791 178.871 176.094 -0.023 0.000 1.045 116 V CA 1.409 63.689 62.300 -0.034 0.000 1.000 116 V CB -0.415 31.392 31.823 -0.026 0.000 0.635 116 V HN 0.259 nan 8.190 nan 0.000 0.445 117 I N 0.955 121.507 120.570 -0.030 0.000 2.163 117 I HA -0.201 3.968 4.170 -0.001 0.000 0.243 117 I C 2.638 178.752 176.117 -0.006 0.000 1.085 117 I CA 2.137 63.424 61.300 -0.022 0.000 1.347 117 I CB -1.999 35.974 38.000 -0.045 0.000 1.044 117 I HN 0.421 nan 8.210 nan 0.000 0.408 118 G N 0.774 109.568 108.800 -0.011 0.000 2.480 118 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.216 118 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.216 118 G C 1.320 176.248 174.900 0.048 0.000 1.200 118 G CA 1.023 46.142 45.100 0.032 0.000 0.782 118 G HN 0.299 nan 8.290 nan 0.000 0.554 119 D N -0.076 120.332 120.400 0.014 0.000 2.123 119 D HA -0.102 4.537 4.640 -0.001 0.000 0.196 119 D C 2.362 178.682 176.300 0.034 0.000 0.992 119 D CA 0.701 54.705 54.000 0.005 0.000 0.833 119 D CB -0.376 40.404 40.800 -0.033 0.000 0.954 119 D HN 0.235 nan 8.370 nan 0.000 0.455 120 L N 0.555 121.797 121.223 0.032 0.000 1.976 120 L HA -0.134 4.205 4.340 -0.001 0.000 0.209 120 L C 2.198 179.085 176.870 0.028 0.000 1.071 120 L CA 1.878 56.749 54.840 0.053 0.000 0.746 120 L CB -1.087 40.983 42.059 0.020 0.000 0.890 120 L HN -0.034 nan 8.230 nan 0.000 0.432 121 T N -0.344 114.208 114.554 -0.004 0.000 2.684 121 T HA -0.141 4.208 4.350 -0.001 0.000 0.267 121 T C 1.693 176.301 174.700 -0.153 0.000 1.036 121 T CA 1.368 63.443 62.100 -0.041 0.000 1.148 121 T CB -1.057 67.825 68.868 0.023 0.000 0.863 121 T HN 0.612 nan 8.240 nan 0.000 0.436 122 G N 0.642 109.332 108.800 -0.183 0.000 2.422 122 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.218 122 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.218 122 G C 1.346 176.090 174.900 -0.260 0.000 1.146 122 G CA 0.376 45.131 45.100 -0.575 0.000 0.769 122 G HN 0.431 nan 8.290 nan 0.000 0.547 123 F N 1.373 121.184 119.950 -0.231 0.000 2.186 123 F HA 0.019 4.545 4.527 -0.001 0.000 0.299 123 F C 2.624 178.296 175.800 -0.213 0.000 1.090 123 F CA 0.456 58.344 58.000 -0.186 0.000 1.307 123 F CB -0.517 38.411 39.000 -0.120 0.000 1.019 123 F HN 0.020 nan 8.300 nan 0.000 0.489 124 V N 0.413 120.211 119.914 -0.193 0.000 2.343 124 V HA -0.281 3.838 4.120 -0.001 0.000 0.247 124 V C 2.764 178.724 176.094 -0.222 0.000 1.051 124 V CA 1.763 63.906 62.300 -0.262 0.000 1.036 124 V CB -1.492 30.224 31.823 -0.179 0.000 0.654 124 V HN 0.414 nan 8.190 nan 0.000 0.451 125 A N 0.643 123.324 122.820 -0.232 0.000 1.898 125 A HA -0.203 4.117 4.320 -0.001 0.000 0.216 125 A C 2.552 179.920 177.584 -0.360 0.000 1.181 125 A CA 2.170 54.110 52.037 -0.162 0.000 0.620 125 A CB -0.781 18.158 19.000 -0.102 0.000 0.819 125 A HN 0.690 nan 8.150 nan 0.000 0.442 126 S N -0.193 115.090 115.700 -0.696 0.000 2.383 126 S HA -0.170 4.299 4.470 -0.001 0.000 0.229 126 S C 1.727 175.803 174.600 -0.872 0.000 1.030 126 S CA 2.070 59.428 58.200 -1.403 0.000 1.002 126 S CB -1.097 61.652 63.200 -0.752 0.000 0.829 126 S HN 0.837 nan 8.310 nan 0.000 0.467 127 T N -3.584 110.669 114.554 -0.502 0.000 3.023 127 T HA 0.244 4.593 4.350 -0.001 0.000 0.253 127 T C 0.270 174.816 174.700 -0.257 0.000 1.038 127 T CA -0.571 61.304 62.100 -0.375 0.000 0.962 127 T CB -0.657 67.980 68.868 -0.386 0.000 1.018 127 T HN 0.351 nan 8.240 nan 0.000 0.521 128 Y N 3.333 123.454 120.300 -0.298 0.000 2.697 128 Y HA 0.317 4.866 4.550 -0.001 0.000 0.349 128 Y C 0.971 176.780 175.900 -0.151 0.000 1.120 128 Y CA -0.517 57.465 58.100 -0.197 0.000 1.468 128 Y CB -0.506 37.863 38.460 -0.151 0.000 1.182 128 Y HN 0.243 nan 8.280 nan 0.000 0.525 129 M N 5.637 124.948 119.600 -0.481 0.000 2.393 129 M HA -0.447 4.032 4.480 -0.001 0.000 0.201 129 M C 0.598 176.795 176.300 -0.171 0.000 0.403 129 M CA 1.289 56.396 55.300 -0.322 0.000 0.471 129 M CB -0.944 31.488 32.600 -0.280 0.000 1.669 129 M HN 0.894 nan 8.290 nan 0.000 0.864 130 R N -2.773 117.611 120.500 -0.193 0.000 3.936 130 R HA -0.101 4.239 4.340 -0.001 0.000 0.366 130 R C 0.379 176.548 176.300 -0.217 0.000 1.158 130 R CA 0.747 56.737 56.100 -0.182 0.000 0.969 130 R CB -2.391 27.842 30.300 -0.112 0.000 1.504 130 R HN 1.269 nan 8.270 nan 0.000 0.538 131 G N -0.690 107.987 108.800 -0.206 0.000 3.239 131 G HA2 0.240 4.200 3.960 -0.001 0.000 0.666 131 G HA3 0.240 4.200 3.960 -0.001 0.000 0.666 131 G C -0.541 174.479 174.900 0.200 0.000 1.313 131 G CA -0.490 44.497 45.100 -0.189 0.000 1.001 131 G HN 0.762 nan 8.290 nan 0.000 0.573 132 V N -0.180 119.922 119.914 0.314 0.000 3.102 132 V HA 0.904 5.023 4.120 -0.001 0.000 0.312 132 V C 0.510 176.893 176.094 0.482 0.000 1.135 132 V CA -1.702 60.798 62.300 0.333 0.000 1.022 132 V CB 1.761 33.711 31.823 0.211 0.000 1.056 132 V HN 0.970 nan 8.190 nan 0.000 0.436 133 R N 1.090 121.780 120.500 0.315 0.000 2.679 133 R HA 0.584 4.923 4.340 -0.001 0.000 0.269 133 R C -0.980 175.542 176.300 0.371 0.000 1.076 133 R CA 0.015 56.287 56.100 0.288 0.000 1.160 133 R CB 0.635 31.017 30.300 0.136 0.000 1.054 133 R HN 0.970 nan 8.270 nan 0.000 0.507 134 Y N -1.854 118.517 120.300 0.119 0.000 2.624 134 Y HA 0.539 5.088 4.550 -0.001 0.000 0.334 134 Y C -1.452 174.498 175.900 0.084 0.000 1.155 134 Y CA -1.472 56.700 58.100 0.120 0.000 1.046 134 Y CB 0.741 39.296 38.460 0.157 0.000 1.316 134 Y HN 0.348 nan 8.280 nan 0.000 0.457 135 V N 0.252 120.149 119.914 -0.027 0.000 2.960 135 V HA 0.690 4.810 4.120 -0.001 0.000 0.315 135 V C -1.063 174.995 176.094 -0.060 0.000 1.087 135 V CA -0.932 61.281 62.300 -0.144 0.000 0.982 135 V CB 2.060 33.954 31.823 0.118 0.000 1.039 135 V HN 0.879 nan 8.190 nan 0.000 0.437 136 Q N 1.500 121.223 119.800 -0.129 0.000 2.293 136 Q HA 0.636 4.975 4.340 -0.001 0.000 0.261 136 Q C -1.202 174.806 176.000 0.015 0.000 0.960 136 Q CA -0.479 55.297 55.803 -0.044 0.000 0.882 136 Q CB 2.329 31.010 28.738 -0.094 0.000 1.275 136 Q HN 0.778 nan 8.270 nan 0.000 0.445 137 V N 4.783 124.678 119.914 -0.033 0.000 2.313 137 V HA 0.213 4.332 4.120 -0.001 0.000 0.262 137 V C -2.219 173.660 176.094 -0.359 0.000 1.011 137 V CA -1.468 60.767 62.300 -0.109 0.000 0.858 137 V CB 1.138 32.847 31.823 -0.189 0.000 1.104 137 V HN 0.563 nan 8.190 nan 0.000 0.456 138 P HA 0.112 nan 4.420 nan 0.000 0.271 138 P C 0.774 177.736 177.300 -0.563 0.000 1.233 138 P CA 0.313 63.217 63.100 -0.327 0.000 0.764 138 P CB 1.212 32.805 31.700 -0.178 0.000 0.825 139 T N -0.983 113.161 114.554 -0.683 0.000 3.069 139 T HA 0.110 4.460 4.350 -0.001 0.000 0.252 139 T C 0.754 175.252 174.700 -0.337 0.000 1.053 139 T CA 0.086 61.662 62.100 -0.873 0.000 0.964 139 T CB -0.417 67.831 68.868 -1.033 0.000 1.005 139 T HN 0.510 nan 8.240 nan 0.000 0.532 140 T N -0.632 113.782 114.554 -0.232 0.000 2.932 140 T HA 0.620 4.969 4.350 -0.001 0.000 0.289 140 T C 0.865 175.483 174.700 -0.135 0.000 1.039 140 T CA -0.943 61.081 62.100 -0.127 0.000 1.024 140 T CB 1.834 70.641 68.868 -0.101 0.000 1.090 140 T HN -0.051 nan 8.240 nan 0.000 0.496 141 L N 1.938 123.065 121.223 -0.160 0.000 2.017 141 L HA 0.107 4.446 4.340 -0.001 0.000 0.208 141 L C 2.324 179.076 176.870 -0.197 0.000 1.073 141 L CA 1.675 56.361 54.840 -0.256 0.000 0.745 141 L CB -1.102 40.636 42.059 -0.534 0.000 0.894 141 L HN 0.860 nan 8.230 nan 0.000 0.432 142 L N -0.740 120.392 121.223 -0.153 0.000 2.042 142 L HA -0.213 4.126 4.340 -0.001 0.000 0.210 142 L C 2.466 179.291 176.870 -0.074 0.000 1.076 142 L CA 1.732 56.518 54.840 -0.090 0.000 0.749 142 L CB -0.488 41.548 42.059 -0.038 0.000 0.893 142 L HN 0.373 nan 8.230 nan 0.000 0.432 143 A N -0.328 122.438 122.820 -0.091 0.000 1.877 143 A HA -0.249 4.070 4.320 -0.001 0.000 0.216 143 A C 2.228 179.758 177.584 -0.089 0.000 1.186 143 A CA 2.057 54.040 52.037 -0.090 0.000 0.620 143 A CB -0.562 18.363 19.000 -0.124 0.000 0.822 143 A HN 0.533 nan 8.150 nan 0.000 0.443 144 M N -0.255 119.283 119.600 -0.105 0.000 2.159 144 M HA -0.129 4.350 4.480 -0.001 0.000 0.263 144 M C 1.944 178.200 176.300 -0.073 0.000 1.063 144 M CA 1.829 57.077 55.300 -0.088 0.000 1.110 144 M CB -0.229 32.316 32.600 -0.090 0.000 1.374 144 M HN 0.467 nan 8.290 nan 0.000 0.411 145 V N -3.655 116.211 119.914 -0.080 0.000 3.650 145 V HA 0.081 4.200 4.120 -0.001 0.000 0.271 145 V C 0.657 176.733 176.094 -0.030 0.000 1.281 145 V CA 1.453 63.717 62.300 -0.059 0.000 1.120 145 V CB 0.020 31.794 31.823 -0.082 0.000 0.856 145 V HN 0.400 nan 8.190 nan 0.000 0.443 146 D N 0.456 120.839 120.400 -0.028 0.000 2.617 146 D HA 0.006 4.646 4.640 -0.001 0.000 0.124 146 D C 2.041 178.334 176.300 -0.012 0.000 1.490 146 D CA 1.261 55.257 54.000 -0.006 0.000 1.487 146 D CB 0.020 40.835 40.800 0.025 0.000 1.992 146 D HN 0.294 nan 8.370 nan 0.000 0.237 147 S N 0.339 116.031 115.700 -0.013 0.000 2.372 147 S HA -0.260 4.210 4.470 -0.001 0.000 0.227 147 S C 2.071 176.662 174.600 -0.015 0.000 1.044 147 S CA 2.489 60.678 58.200 -0.017 0.000 1.050 147 S CB -1.253 61.928 63.200 -0.032 0.000 0.901 147 S HN 0.411 nan 8.310 nan 0.000 0.447 148 S N 0.982 116.664 115.700 -0.030 0.000 2.555 148 S HA 0.240 4.710 4.470 -0.001 0.000 0.230 148 S C 0.538 175.115 174.600 -0.038 0.000 0.978 148 S CA -0.157 58.024 58.200 -0.030 0.000 0.934 148 S CB -0.835 62.329 63.200 -0.060 0.000 0.766 148 S HN 0.609 nan 8.310 nan 0.000 0.533 149 I N 0.697 121.246 120.570 -0.034 0.000 2.441 149 I HA 0.607 4.776 4.170 -0.001 0.000 0.295 149 I C 1.194 177.293 176.117 -0.030 0.000 0.994 149 I CA -0.154 61.120 61.300 -0.042 0.000 1.144 149 I CB 1.656 39.631 38.000 -0.042 0.000 1.314 149 I HN 0.283 nan 8.210 nan 0.000 0.445 150 G N 3.471 112.249 108.800 -0.037 0.000 2.218 150 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.216 150 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.216 150 G C 0.985 175.883 174.900 -0.003 0.000 0.994 150 G CA -0.121 44.961 45.100 -0.030 0.000 0.637 150 G HN 1.484 nan 8.290 nan 0.000 0.505 151 G N -0.301 108.520 108.800 0.034 0.000 2.205 151 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.261 151 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.261 151 G C 0.360 175.331 174.900 0.120 0.000 0.980 151 G CA 1.222 46.386 45.100 0.106 0.000 0.632 151 G HN 0.988 nan 8.290 nan 0.000 0.533 152 K N 1.923 122.357 120.400 0.056 0.000 2.416 152 K HA 0.454 4.774 4.320 -0.001 0.000 0.283 152 K C 0.665 177.273 176.600 0.012 0.000 1.037 152 K CA 0.939 57.238 56.287 0.020 0.000 0.995 152 K CB 0.591 33.083 32.500 -0.013 0.000 0.938 152 K HN 0.482 nan 8.250 nan 0.000 0.475 153 T N -0.856 113.675 114.554 -0.039 0.000 2.901 153 T HA 0.861 5.210 4.350 -0.001 0.000 0.293 153 T C -0.897 173.625 174.700 -0.297 0.000 1.084 153 T CA -0.859 61.190 62.100 -0.085 0.000 1.008 153 T CB 2.126 70.996 68.868 0.003 0.000 1.170 153 T HN 0.652 nan 8.240 nan 0.000 0.509 154 A N 0.849 123.478 122.820 -0.319 0.000 2.489 154 A HA 0.661 4.980 4.320 -0.001 0.000 0.293 154 A C -1.426 176.038 177.584 -0.200 0.000 1.004 154 A CA -0.750 50.999 52.037 -0.480 0.000 0.626 154 A CB 0.210 19.006 19.000 -0.339 0.000 1.345 154 A HN 1.761 nan 8.150 nan 0.000 0.447 155 I N -1.900 118.581 120.570 -0.147 0.000 3.145 155 I HA 0.805 4.975 4.170 -0.001 0.000 0.313 155 I C -1.286 174.808 176.117 -0.037 0.000 1.122 155 I CA -0.987 60.313 61.300 0.000 0.000 0.987 155 I CB 2.156 40.236 38.000 0.133 0.000 1.236 155 I HN 0.479 nan 8.210 nan 0.000 0.453 156 D N 1.457 121.848 120.400 -0.015 0.000 2.326 156 D HA 0.566 5.205 4.640 -0.001 0.000 0.251 156 D C -0.387 175.911 176.300 -0.003 0.000 1.023 156 D CA 0.015 54.001 54.000 -0.024 0.000 0.966 156 D CB 2.199 42.986 40.800 -0.021 0.000 1.156 156 D HN 0.823 nan 8.370 nan 0.000 0.494 157 T N -3.597 110.954 114.554 -0.006 0.000 2.916 157 T HA 0.435 4.785 4.350 -0.001 0.000 0.292 157 T C -2.221 172.483 174.700 0.008 0.000 1.064 157 T CA -1.824 60.279 62.100 0.005 0.000 1.011 157 T CB 1.834 70.705 68.868 0.005 0.000 1.152 157 T HN -0.118 nan 8.240 nan 0.000 0.510 158 P HA 0.001 nan 4.420 nan 0.000 0.218 158 P C 1.375 178.689 177.300 0.024 0.000 1.146 158 P CA 0.627 63.736 63.100 0.016 0.000 0.813 158 P CB 0.106 31.816 31.700 0.015 0.000 0.778 159 L N -2.846 118.394 121.223 0.029 0.000 2.492 159 L HA 0.244 4.583 4.340 -0.001 0.000 0.223 159 L C 0.914 177.811 176.870 0.046 0.000 1.132 159 L CA 0.375 55.246 54.840 0.051 0.000 0.850 159 L CB -0.195 41.895 42.059 0.050 0.000 0.966 159 L HN 0.080 nan 8.230 nan 0.000 0.454 160 G N -0.655 108.154 108.800 0.015 0.000 2.320 160 G HA2 0.107 4.066 3.960 -0.001 0.000 0.296 160 G HA3 0.107 4.066 3.960 -0.001 0.000 0.296 160 G C -1.880 172.998 174.900 -0.036 0.000 1.306 160 G CA -0.727 44.370 45.100 -0.005 0.000 0.836 160 G HN -0.130 nan 8.290 nan 0.000 0.517 161 K N 0.209 120.566 120.400 -0.072 0.000 2.159 161 K HA 0.440 4.759 4.320 -0.001 0.000 0.266 161 K C 0.034 176.531 176.600 -0.171 0.000 0.975 161 K CA -0.300 55.922 56.287 -0.108 0.000 0.865 161 K CB 0.409 32.845 32.500 -0.106 0.000 1.087 161 K HN 0.467 nan 8.250 nan 0.000 0.446 162 N N 2.799 121.410 118.700 -0.149 0.000 2.725 162 N HA -0.194 4.545 4.740 -0.001 0.000 0.251 162 N C 0.169 175.582 175.510 -0.163 0.000 1.031 162 N CA 0.744 53.692 53.050 -0.171 0.000 0.720 162 N CB -1.330 37.040 38.487 -0.194 0.000 0.930 162 N HN 0.621 nan 8.380 nan 0.000 0.543 163 L N -1.381 119.765 121.223 -0.129 0.000 2.354 163 L HA 0.178 4.517 4.340 -0.001 0.000 0.212 163 L C 0.608 177.413 176.870 -0.108 0.000 1.091 163 L CA 0.674 55.452 54.840 -0.104 0.000 0.828 163 L CB 0.111 42.129 42.059 -0.070 0.000 0.973 163 L HN 0.164 nan 8.230 nan 0.000 0.461 164 I N 0.027 120.518 120.570 -0.131 0.000 2.433 164 I HA 0.644 4.814 4.170 -0.001 0.000 0.292 164 I C 0.339 176.187 176.117 -0.448 0.000 1.001 164 I CA -0.168 61.045 61.300 -0.145 0.000 1.119 164 I CB 0.923 38.928 38.000 0.008 0.000 1.289 164 I HN 0.033 nan 8.210 nan 0.000 0.438 165 G N 3.796 112.247 108.800 -0.583 0.000 2.435 165 G HA2 0.812 4.772 3.960 -0.001 0.000 0.296 165 G HA3 0.812 4.772 3.960 -0.001 0.000 0.296 165 G C -2.065 172.483 174.900 -0.587 0.000 1.240 165 G CA 0.113 44.513 45.100 -1.166 0.000 0.872 165 G HN 0.904 nan 8.290 nan 0.000 0.480 166 A N -1.321 121.267 122.820 -0.388 0.000 2.597 166 A HA 0.656 4.976 4.320 -0.001 0.000 0.292 166 A C -1.998 175.611 177.584 0.042 0.000 1.057 166 A CA -0.517 51.489 52.037 -0.051 0.000 0.674 166 A CB 1.138 20.206 19.000 0.113 0.000 1.278 166 A HN 1.028 nan 8.150 nan 0.000 0.416 167 I N 1.688 122.330 120.570 0.120 0.000 2.306 167 I HA 0.341 4.510 4.170 -0.001 0.000 0.288 167 I C -0.594 175.731 176.117 0.346 0.000 1.036 167 I CA 0.122 61.518 61.300 0.161 0.000 1.221 167 I CB 0.529 38.587 38.000 0.096 0.000 1.385 167 I HN 0.583 nan 8.210 nan 0.000 0.472 168 W N 7.104 128.455 121.300 0.085 0.000 2.587 168 W HA 0.354 5.014 4.660 -0.001 0.000 0.324 168 W C -0.844 175.827 176.519 0.254 0.000 1.008 168 W CA -0.898 56.535 57.345 0.147 0.000 1.265 168 W CB 1.667 31.197 29.460 0.117 0.000 1.328 168 W HN 0.344 nan 8.180 nan 0.000 0.432 169 Q N 6.063 125.784 119.800 -0.132 0.000 2.304 169 Q HA 0.203 4.542 4.340 -0.001 0.000 0.260 169 Q C -1.922 173.911 176.000 -0.277 0.000 0.965 169 Q CA -1.644 54.067 55.803 -0.153 0.000 0.898 169 Q CB 0.823 29.437 28.738 -0.206 0.000 1.196 169 Q HN 0.251 nan 8.270 nan 0.000 0.402 170 P HA 0.100 nan 4.420 nan 0.000 0.275 170 P C 0.077 177.103 177.300 -0.457 0.000 1.228 170 P CA -0.154 62.439 63.100 -0.844 0.000 0.786 170 P CB 0.907 32.062 31.700 -0.908 0.000 0.927 171 T N 0.632 114.962 114.554 -0.374 0.000 2.904 171 T HA -0.004 4.345 4.350 -0.001 0.000 0.267 171 T C 0.758 175.329 174.700 -0.214 0.000 1.059 171 T CA 1.349 63.318 62.100 -0.217 0.000 1.137 171 T CB -0.056 68.748 68.868 -0.107 0.000 0.879 171 T HN 0.364 nan 8.240 nan 0.000 0.467 172 K N 0.336 120.558 120.400 -0.296 0.000 2.508 172 K HA 0.566 4.886 4.320 -0.001 0.000 0.260 172 K C -1.381 174.901 176.600 -0.530 0.000 0.949 172 K CA -0.544 55.491 56.287 -0.419 0.000 0.834 172 K CB 2.615 34.795 32.500 -0.533 0.000 1.365 172 K HN 0.046 nan 8.250 nan 0.000 0.437 173 I N 2.817 123.061 120.570 -0.543 0.000 2.476 173 I HA 0.243 4.412 4.170 -0.001 0.000 0.281 173 I C -1.171 174.734 176.117 -0.354 0.000 1.040 173 I CA -0.832 60.241 61.300 -0.379 0.000 1.094 173 I CB 0.937 38.807 38.000 -0.217 0.000 1.219 173 I HN 0.389 nan 8.210 nan 0.000 0.450 174 Y N 6.620 126.923 120.300 0.006 0.000 2.518 174 Y HA 0.441 4.990 4.550 -0.001 0.000 0.344 174 Y C 0.354 176.265 175.900 0.018 0.000 0.982 174 Y CA -0.722 57.400 58.100 0.037 0.000 1.234 174 Y CB 0.579 39.120 38.460 0.134 0.000 1.114 174 Y HN 0.370 nan 8.280 nan 0.000 0.515 175 I N 3.886 124.528 120.570 0.119 0.000 2.287 175 I HA 0.110 4.279 4.170 -0.001 0.000 0.290 175 I C -0.217 175.949 176.117 0.082 0.000 1.069 175 I CA -0.239 61.102 61.300 0.067 0.000 1.237 175 I CB 0.588 38.595 38.000 0.011 0.000 1.418 175 I HN 0.498 nan 8.210 nan 0.000 0.481 176 D N 7.380 127.862 120.400 0.137 0.000 2.473 176 D HA 0.210 4.849 4.640 -0.001 0.000 0.226 176 D C 1.115 177.388 176.300 -0.046 0.000 1.089 176 D CA -0.365 53.650 54.000 0.026 0.000 0.883 176 D CB 1.106 41.885 40.800 -0.036 0.000 1.029 176 D HN 0.430 nan 8.370 nan 0.000 0.517 177 L N 2.387 123.564 121.223 -0.076 0.000 2.263 177 L HA -0.165 4.174 4.340 -0.001 0.000 0.216 177 L C 2.131 178.890 176.870 -0.185 0.000 1.111 177 L CA 0.938 55.747 54.840 -0.052 0.000 0.773 177 L CB -0.251 41.857 42.059 0.083 0.000 0.906 177 L HN 0.491 nan 8.230 nan 0.000 0.439 178 E N 0.389 120.183 120.200 -0.677 0.000 2.204 178 E HA -0.223 4.126 4.350 -0.001 0.000 0.195 178 E C 2.041 178.445 176.600 -0.326 0.000 0.990 178 E CA 1.002 56.875 56.400 -0.878 0.000 0.821 178 E CB -0.011 28.873 29.700 -1.361 0.000 0.750 178 E HN 0.408 nan 8.360 nan 0.000 0.477 179 F N 0.629 120.443 119.950 -0.226 0.000 2.269 179 F HA -0.132 4.394 4.527 -0.001 0.000 0.301 179 F C 1.929 177.725 175.800 -0.008 0.000 1.082 179 F CA 0.831 58.718 58.000 -0.188 0.000 1.360 179 F CB -0.170 38.629 39.000 -0.335 0.000 1.041 179 F HN 0.070 nan 8.300 nan 0.000 0.512 180 L N -0.439 120.914 121.223 0.216 0.000 2.362 180 L HA -0.137 4.202 4.340 -0.001 0.000 0.219 180 L C 2.206 179.332 176.870 0.426 0.000 1.134 180 L CA 0.668 55.694 54.840 0.309 0.000 0.807 180 L CB -0.613 41.604 42.059 0.264 0.000 0.927 180 L HN 0.099 nan 8.230 nan 0.000 0.447 181 E N 0.189 120.596 120.200 0.345 0.000 2.118 181 E HA -0.192 4.158 4.350 -0.001 0.000 0.195 181 E C 2.005 178.744 176.600 0.232 0.000 0.992 181 E CA 1.994 58.580 56.400 0.310 0.000 0.804 181 E CB -0.185 29.665 29.700 0.249 0.000 0.741 181 E HN 0.559 nan 8.360 nan 0.000 0.458 182 T N -1.534 113.167 114.554 0.244 0.000 3.092 182 T HA 0.189 4.538 4.350 -0.001 0.000 0.258 182 T C 0.618 175.438 174.700 0.200 0.000 1.031 182 T CA -0.451 61.771 62.100 0.203 0.000 0.925 182 T CB -0.094 68.904 68.868 0.218 0.000 1.036 182 T HN -0.119 nan 8.240 nan 0.000 0.544 183 L N 3.633 125.000 121.223 0.239 0.000 2.418 183 L HA 0.414 4.754 4.340 -0.001 0.000 0.274 183 L C -2.416 174.579 176.870 0.209 0.000 1.135 183 L CA -2.004 52.970 54.840 0.223 0.000 0.870 183 L CB 0.131 42.351 42.059 0.267 0.000 1.154 183 L HN -0.046 nan 8.230 nan 0.000 0.462 184 P HA -0.047 nan 4.420 nan 0.000 0.265 184 P C 1.033 178.429 177.300 0.160 0.000 1.187 184 P CA -0.197 62.978 63.100 0.125 0.000 0.766 184 P CB 0.529 32.286 31.700 0.095 0.000 0.820 185 V N 3.529 123.516 119.914 0.122 0.000 2.278 185 V HA -0.309 3.810 4.120 -0.001 0.000 0.251 185 V C 2.473 178.670 176.094 0.172 0.000 1.062 185 V CA 2.206 64.583 62.300 0.129 0.000 1.038 185 V CB -0.941 30.919 31.823 0.062 0.000 0.646 185 V HN 0.653 nan 8.190 nan 0.000 0.447 186 R N -0.241 120.333 120.500 0.123 0.000 2.080 186 R HA -0.195 4.144 4.340 -0.001 0.000 0.236 186 R C 2.423 178.799 176.300 0.127 0.000 1.137 186 R CA 1.872 58.038 56.100 0.110 0.000 0.943 186 R CB -0.255 30.090 30.300 0.074 0.000 0.846 186 R HN 0.526 nan 8.270 nan 0.000 0.431 187 E N 0.065 120.340 120.200 0.125 0.000 2.085 187 E HA -0.232 4.117 4.350 -0.001 0.000 0.194 187 E C 1.731 178.405 176.600 0.123 0.000 0.994 187 E CA 1.157 57.619 56.400 0.103 0.000 0.801 187 E CB -0.474 29.282 29.700 0.093 0.000 0.743 187 E HN 0.332 nan 8.360 nan 0.000 0.453 188 F N 1.525 121.516 119.950 0.067 0.000 2.102 188 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 188 F C 2.133 177.971 175.800 0.062 0.000 1.105 188 F CA 1.030 59.077 58.000 0.078 0.000 1.239 188 F CB -0.093 38.987 39.000 0.134 0.000 0.991 188 F HN -0.071 nan 8.300 nan 0.000 0.474 189 I N 0.490 121.274 120.570 0.356 0.000 2.286 189 I HA -0.314 3.856 4.170 -0.001 0.000 0.248 189 I C 2.179 178.349 176.117 0.088 0.000 1.115 189 I CA 1.506 62.953 61.300 0.246 0.000 1.392 189 I CB -1.848 36.269 38.000 0.195 0.000 1.065 189 I HN 0.259 nan 8.210 nan 0.000 0.418 190 N N 1.529 120.263 118.700 0.057 0.000 2.036 190 N HA -0.167 4.572 4.740 -0.001 0.000 0.195 190 N C 2.001 177.487 175.510 -0.039 0.000 1.037 190 N CA 2.115 55.170 53.050 0.009 0.000 0.855 190 N CB -0.565 37.936 38.487 0.023 0.000 1.033 190 N HN 0.328 nan 8.380 nan 0.000 0.423 191 G N -0.171 108.574 108.800 -0.092 0.000 2.448 191 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.219 191 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.219 191 G C 1.378 176.169 174.900 -0.181 0.000 1.127 191 G CA 0.621 45.630 45.100 -0.152 0.000 0.766 191 G HN 0.228 nan 8.290 nan 0.000 0.552 192 M N 1.197 120.678 119.600 -0.199 0.000 2.279 192 M HA 0.045 4.524 4.480 -0.001 0.000 0.264 192 M C 2.911 179.100 176.300 -0.186 0.000 1.062 192 M CA 0.913 56.067 55.300 -0.244 0.000 1.099 192 M CB -1.073 31.382 32.600 -0.241 0.000 1.394 192 M HN 0.333 nan 8.290 nan 0.000 0.426 193 A N 0.084 122.840 122.820 -0.107 0.000 1.940 193 A HA -0.156 4.164 4.320 -0.001 0.000 0.219 193 A C 2.081 179.641 177.584 -0.040 0.000 1.176 193 A CA 1.454 53.444 52.037 -0.077 0.000 0.631 193 A CB -0.383 18.559 19.000 -0.097 0.000 0.814 193 A HN 0.425 nan 8.150 nan 0.000 0.446 194 E N -0.226 119.957 120.200 -0.028 0.000 2.158 194 E HA -0.053 4.296 4.350 -0.001 0.000 0.191 194 E C 2.215 178.831 176.600 0.026 0.000 0.982 194 E CA 1.102 57.524 56.400 0.038 0.000 0.823 194 E CB -0.555 29.174 29.700 0.049 0.000 0.766 194 E HN 0.420 nan 8.360 nan 0.000 0.468 195 V N 1.773 121.655 119.914 -0.053 0.000 2.295 195 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 195 V C 2.434 178.508 176.094 -0.033 0.000 1.049 195 V CA 1.446 63.704 62.300 -0.070 0.000 1.024 195 V CB -0.504 31.217 31.823 -0.170 0.000 0.648 195 V HN 0.175 nan 8.190 nan 0.000 0.447 196 I N -0.053 120.482 120.570 -0.059 0.000 2.226 196 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 196 I C 2.599 178.867 176.117 0.252 0.000 1.100 196 I CA 1.773 63.091 61.300 0.029 0.000 1.374 196 I CB -0.473 37.527 38.000 0.000 0.000 1.057 196 I HN 0.295 nan 8.210 nan 0.000 0.413 197 K N 0.954 121.508 120.400 0.255 0.000 2.009 197 K HA -0.203 4.117 4.320 -0.001 0.000 0.210 197 K C 2.053 178.856 176.600 0.338 0.000 1.049 197 K CA 2.217 58.760 56.287 0.427 0.000 0.929 197 K CB -0.218 32.489 32.500 0.346 0.000 0.714 197 K HN 0.223 nan 8.250 nan 0.000 0.440 198 T N 0.837 115.525 114.554 0.222 0.000 2.759 198 T HA -0.141 4.209 4.350 -0.001 0.000 0.269 198 T C 1.874 176.644 174.700 0.117 0.000 1.042 198 T CA 1.419 63.636 62.100 0.194 0.000 1.140 198 T CB -0.267 68.697 68.868 0.160 0.000 0.864 198 T HN 0.453 nan 8.240 nan 0.000 0.455 199 A N 1.348 124.240 122.820 0.120 0.000 1.897 199 A HA 0.343 4.663 4.320 -0.001 0.000 0.215 199 A C 2.646 180.295 177.584 0.108 0.000 1.181 199 A CA 1.428 53.524 52.037 0.099 0.000 0.620 199 A CB -1.039 18.056 19.000 0.159 0.000 0.821 199 A HN 0.486 nan 8.150 nan 0.000 0.443 200 A N 0.397 123.334 122.820 0.196 0.000 2.076 200 A HA -0.060 4.259 4.320 -0.001 0.000 0.220 200 A C 1.898 179.309 177.584 -0.289 0.000 1.160 200 A CA 1.503 53.500 52.037 -0.066 0.000 0.653 200 A CB -0.787 18.196 19.000 -0.029 0.000 0.801 200 A HN 1.033 nan 8.150 nan 0.000 0.455 201 I N -3.620 116.844 120.570 -0.177 0.000 4.018 201 I HA 0.173 4.342 4.170 -0.001 0.000 0.337 201 I C 1.432 177.468 176.117 -0.134 0.000 1.327 201 I CA 0.896 62.085 61.300 -0.185 0.000 1.100 201 I CB 0.381 38.347 38.000 -0.057 0.000 1.025 201 I HN 0.211 nan 8.210 nan 0.000 0.396 202 S N 0.665 116.226 115.700 -0.232 0.000 3.039 202 S HA 0.268 4.737 4.470 -0.001 0.000 0.251 202 S C 0.789 175.251 174.600 -0.231 0.000 1.064 202 S CA 0.424 58.389 58.200 -0.393 0.000 0.822 202 S CB -0.027 62.542 63.200 -1.052 0.000 0.802 202 S HN 0.512 nan 8.310 nan 0.000 0.519 203 S N 0.096 115.700 115.700 -0.161 0.000 2.572 203 S HA 0.497 4.966 4.470 -0.001 0.000 0.274 203 S C 0.122 174.710 174.600 -0.020 0.000 1.150 203 S CA -0.531 57.615 58.200 -0.089 0.000 0.944 203 S CB 1.928 65.079 63.200 -0.082 0.000 1.071 203 S HN 0.156 nan 8.310 nan 0.000 0.479 204 E N 1.561 121.746 120.200 -0.025 0.000 2.150 204 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 204 E C 1.511 178.159 176.600 0.080 0.000 0.985 204 E CA 1.558 57.966 56.400 0.013 0.000 0.814 204 E CB 0.014 29.697 29.700 -0.029 0.000 0.752 204 E HN 0.872 nan 8.360 nan 0.000 0.466 205 E N 1.401 121.624 120.200 0.039 0.000 2.038 205 E HA -0.239 4.110 4.350 -0.001 0.000 0.195 205 E C 1.936 178.573 176.600 0.061 0.000 1.000 205 E CA 2.016 58.441 56.400 0.041 0.000 0.803 205 E CB -0.369 29.338 29.700 0.011 0.000 0.750 205 E HN 0.096 nan 8.360 nan 0.000 0.448 206 E N -0.450 119.781 120.200 0.051 0.000 2.077 206 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 206 E C 1.865 178.517 176.600 0.087 0.000 0.989 206 E CA 1.378 57.807 56.400 0.048 0.000 0.800 206 E CB -0.767 28.944 29.700 0.018 0.000 0.746 206 E HN 0.416 nan 8.360 nan 0.000 0.452 207 F N 0.602 120.548 119.950 -0.007 0.000 2.161 207 F HA -0.203 4.324 4.527 -0.001 0.000 0.300 207 F C 2.144 177.970 175.800 0.045 0.000 1.089 207 F CA 1.923 59.935 58.000 0.020 0.000 1.282 207 F CB -0.538 38.466 39.000 0.007 0.000 1.010 207 F HN 0.018 nan 8.300 nan 0.000 0.485 208 T N 0.292 114.982 114.554 0.228 0.000 2.708 208 T HA -0.166 4.183 4.350 -0.001 0.000 0.266 208 T C 2.242 176.972 174.700 0.050 0.000 1.037 208 T CA 1.406 63.593 62.100 0.144 0.000 1.146 208 T CB -0.819 68.121 68.868 0.119 0.000 0.865 208 T HN 0.360 nan 8.240 nan 0.000 0.435 209 A N 1.275 124.120 122.820 0.041 0.000 1.917 209 A HA -0.075 4.245 4.320 -0.001 0.000 0.219 209 A C 2.293 179.892 177.584 0.025 0.000 1.182 209 A CA 1.416 53.470 52.037 0.029 0.000 0.633 209 A CB -0.956 18.061 19.000 0.027 0.000 0.819 209 A HN 0.501 nan 8.150 nan 0.000 0.448 210 L N -0.906 120.307 121.223 -0.016 0.000 2.083 210 L HA -0.206 4.133 4.340 -0.001 0.000 0.209 210 L C 2.567 179.490 176.870 0.089 0.000 1.083 210 L CA 1.590 56.440 54.840 0.017 0.000 0.752 210 L CB -0.578 41.378 42.059 -0.171 0.000 0.899 210 L HN 0.481 nan 8.230 nan 0.000 0.433 211 E N -0.014 120.158 120.200 -0.047 0.000 2.110 211 E HA -0.220 4.130 4.350 -0.001 0.000 0.193 211 E C 2.022 178.613 176.600 -0.014 0.000 0.988 211 E CA 1.225 57.608 56.400 -0.028 0.000 0.804 211 E CB 0.033 29.734 29.700 0.001 0.000 0.745 211 E HN 0.584 nan 8.360 nan 0.000 0.458 212 E N 0.565 120.771 120.200 0.009 0.000 2.086 212 E HA -0.057 4.293 4.350 -0.001 0.000 0.190 212 E C 1.458 178.059 176.600 0.003 0.000 0.975 212 E CA 0.608 57.011 56.400 0.005 0.000 0.813 212 E CB -0.100 29.612 29.700 0.019 0.000 0.768 212 E HN 0.265 nan 8.360 nan 0.000 0.457 213 N N 0.983 119.708 118.700 0.041 0.000 2.550 213 N HA -0.009 4.731 4.740 -0.001 0.000 0.186 213 N C 1.661 177.187 175.510 0.027 0.000 1.110 213 N CA 0.199 53.288 53.050 0.064 0.000 0.912 213 N CB 0.048 38.607 38.487 0.120 0.000 0.968 213 N HN 0.091 nan 8.380 nan 0.000 0.448 214 A N 2.002 124.757 122.820 -0.108 0.000 1.896 214 A HA -0.276 4.044 4.320 -0.001 0.000 0.220 214 A C 2.061 179.451 177.584 -0.324 0.000 1.206 214 A CA 1.602 53.329 52.037 -0.517 0.000 0.647 214 A CB -0.425 18.218 19.000 -0.594 0.000 0.828 214 A HN 0.342 nan 8.150 nan 0.000 0.455 215 E N -1.373 118.725 120.200 -0.171 0.000 2.072 215 E HA -0.099 4.251 4.350 -0.001 0.000 0.190 215 E C 2.199 178.767 176.600 -0.053 0.000 0.982 215 E CA 1.423 57.759 56.400 -0.107 0.000 0.803 215 E CB -0.385 29.270 29.700 -0.074 0.000 0.755 215 E HN 0.645 nan 8.360 nan 0.000 0.453 216 T N 2.226 116.768 114.554 -0.020 0.000 2.684 216 T HA -0.144 4.205 4.350 -0.001 0.000 0.267 216 T C 1.975 176.703 174.700 0.047 0.000 1.036 216 T CA 0.874 62.984 62.100 0.016 0.000 1.148 216 T CB -0.113 68.777 68.868 0.037 0.000 0.863 216 T HN 0.057 nan 8.240 nan 0.000 0.436 217 I N 0.737 121.359 120.570 0.086 0.000 2.127 217 I HA -0.106 4.064 4.170 -0.001 0.000 0.241 217 I C 2.403 178.562 176.117 0.070 0.000 1.075 217 I CA 1.192 62.589 61.300 0.161 0.000 1.334 217 I CB -1.242 36.941 38.000 0.305 0.000 1.040 217 I HN 0.205 nan 8.210 nan 0.000 0.405 218 L N 0.891 122.125 121.223 0.019 0.000 2.042 218 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 218 L C 2.527 179.360 176.870 -0.062 0.000 1.076 218 L CA 1.847 56.669 54.840 -0.029 0.000 0.749 218 L CB -0.676 41.349 42.059 -0.056 0.000 0.893 218 L HN 0.157 nan 8.230 nan 0.000 0.432 219 K N -1.219 119.149 120.400 -0.053 0.000 2.063 219 K HA -0.157 4.162 4.320 -0.001 0.000 0.208 219 K C 2.065 178.604 176.600 -0.102 0.000 1.048 219 K CA 1.370 57.618 56.287 -0.064 0.000 0.928 219 K CB -0.342 32.130 32.500 -0.047 0.000 0.713 219 K HN 0.412 nan 8.250 nan 0.000 0.442 220 A N 0.896 123.651 122.820 -0.108 0.000 1.902 220 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 220 A C 2.353 179.705 177.584 -0.387 0.000 1.181 220 A CA 1.340 53.236 52.037 -0.235 0.000 0.623 220 A CB -0.602 18.302 19.000 -0.160 0.000 0.818 220 A HN 0.078 nan 8.150 nan 0.000 0.443 221 V N 0.128 119.860 119.914 -0.304 0.000 2.343 221 V HA -0.143 3.977 4.120 -0.001 0.000 0.247 221 V C 1.680 177.649 176.094 -0.208 0.000 1.051 221 V CA 1.492 63.585 62.300 -0.345 0.000 1.036 221 V CB -0.659 30.904 31.823 -0.433 0.000 0.654 221 V HN 0.470 nan 8.190 nan 0.000 0.451 232 F N 2.465 122.445 119.950 0.049 0.000 2.923 232 F HA 0.431 4.957 4.527 -0.001 0.000 0.314 232 F C 1.334 177.147 175.800 0.022 0.000 1.196 232 F CA -0.817 57.208 58.000 0.040 0.000 1.320 232 F CB 0.509 39.561 39.000 0.086 0.000 0.953 232 F HN -0.087 nan 8.300 nan 0.000 0.505 233 E N 1.022 121.278 120.200 0.093 0.000 2.039 233 E HA -0.266 4.083 4.350 -0.001 0.000 0.238 233 E C 2.069 178.702 176.600 0.055 0.000 0.952 233 E CA 1.722 58.150 56.400 0.047 0.000 0.894 233 E CB -0.921 28.782 29.700 0.006 0.000 0.839 233 E HN 0.400 nan 8.360 nan 0.000 0.567 234 G N -0.353 108.471 108.800 0.040 0.000 3.340 234 G HA2 -0.005 3.954 3.960 -0.001 0.000 0.240 234 G HA3 -0.005 3.954 3.960 -0.001 0.000 0.240 234 G C 0.818 175.753 174.900 0.059 0.000 1.327 234 G CA 0.890 46.013 45.100 0.038 0.000 1.170 234 G HN 0.321 nan 8.290 nan 0.000 0.520 235 T N -1.437 113.175 114.554 0.097 0.000 3.130 235 T HA 0.139 4.489 4.350 -0.001 0.000 0.288 235 T C 1.660 176.434 174.700 0.124 0.000 0.936 235 T CA 0.128 62.298 62.100 0.117 0.000 0.897 235 T CB 0.065 69.030 68.868 0.163 0.000 1.178 235 T HN 0.390 nan 8.240 nan 0.000 0.543 236 E N 1.233 121.507 120.200 0.122 0.000 2.065 236 E HA -0.183 4.166 4.350 -0.001 0.000 0.201 236 E C 1.757 178.393 176.600 0.060 0.000 1.016 236 E CA 1.463 57.923 56.400 0.100 0.000 0.818 236 E CB 0.004 29.747 29.700 0.072 0.000 0.749 236 E HN 0.430 nan 8.360 nan 0.000 0.453 237 E N 0.269 120.497 120.200 0.048 0.000 2.265 237 E HA -0.129 4.220 4.350 -0.001 0.000 0.196 237 E C 2.064 178.685 176.600 0.035 0.000 0.996 237 E CA 0.652 57.073 56.400 0.035 0.000 0.832 237 E CB -0.045 29.672 29.700 0.028 0.000 0.756 237 E HN 0.421 nan 8.360 nan 0.000 0.491 238 I N 0.066 120.664 120.570 0.046 0.000 2.277 238 I HA -0.210 3.960 4.170 -0.001 0.000 0.243 238 I C 2.327 178.471 176.117 0.044 0.000 1.094 238 I CA 0.262 61.592 61.300 0.049 0.000 1.393 238 I CB -0.138 37.902 38.000 0.066 0.000 1.078 238 I HN 0.075 nan 8.210 nan 0.000 0.417 239 L N 1.433 122.679 121.223 0.040 0.000 1.970 239 L HA -0.257 4.083 4.340 -0.001 0.000 0.212 239 L C 2.521 179.384 176.870 -0.012 0.000 1.071 239 L CA 2.012 56.854 54.840 0.003 0.000 0.751 239 L CB -0.721 41.282 42.059 -0.095 0.000 0.889 239 L HN 0.102 nan 8.230 nan 0.000 0.432 240 K N -0.989 119.410 120.400 -0.002 0.000 2.113 240 K HA -0.208 4.112 4.320 -0.001 0.000 0.208 240 K C 1.922 178.524 176.600 0.003 0.000 1.047 240 K CA 1.481 57.770 56.287 0.003 0.000 0.928 240 K CB -0.252 32.263 32.500 0.024 0.000 0.716 240 K HN 0.459 nan 8.250 nan 0.000 0.446 241 A N 1.272 124.098 122.820 0.010 0.000 1.930 241 A HA -0.114 4.206 4.320 -0.001 0.000 0.217 241 A C 2.008 179.593 177.584 0.003 0.000 1.175 241 A CA 1.030 53.072 52.037 0.009 0.000 0.627 241 A CB -0.326 18.683 19.000 0.015 0.000 0.815 241 A HN 0.217 nan 8.150 nan 0.000 0.443 242 R N -0.141 120.360 120.500 0.001 0.000 2.073 242 R HA -0.017 4.323 4.340 -0.001 0.000 0.229 242 R C 2.013 178.297 176.300 -0.027 0.000 1.120 242 R CA 1.117 57.211 56.100 -0.011 0.000 0.967 242 R CB -0.784 29.512 30.300 -0.007 0.000 0.862 242 R HN 0.512 nan 8.270 nan 0.000 0.436 243 I N 1.110 121.659 120.570 -0.036 0.000 2.099 243 I HA -0.262 3.907 4.170 -0.001 0.000 0.239 243 I C 2.352 178.455 176.117 -0.024 0.000 1.066 243 I CA 1.217 62.489 61.300 -0.048 0.000 1.324 243 I CB -1.054 36.914 38.000 -0.053 0.000 1.037 243 I HN 0.045 nan 8.210 nan 0.000 0.401 244 L N 1.181 122.397 121.223 -0.012 0.000 2.079 244 L HA -0.165 4.175 4.340 -0.001 0.000 0.210 244 L C 2.754 179.630 176.870 0.010 0.000 1.081 244 L CA 2.042 56.881 54.840 -0.001 0.000 0.752 244 L CB -1.255 40.805 42.059 0.002 0.000 0.896 244 L HN 0.230 nan 8.230 nan 0.000 0.433 245 A N -1.885 120.941 122.820 0.009 0.000 1.933 245 A HA -0.225 4.095 4.320 -0.001 0.000 0.218 245 A C 2.594 180.205 177.584 0.045 0.000 1.175 245 A CA 1.949 53.998 52.037 0.019 0.000 0.628 245 A CB -0.832 18.172 19.000 0.006 0.000 0.814 245 A HN 0.405 nan 8.150 nan 0.000 0.444 246 S N -0.415 115.304 115.700 0.032 0.000 2.343 246 S HA -0.037 4.432 4.470 -0.001 0.000 0.219 246 S C 2.249 176.888 174.600 0.064 0.000 1.033 246 S CA 1.628 59.859 58.200 0.051 0.000 1.014 246 S CB -0.545 62.660 63.200 0.009 0.000 0.915 246 S HN 0.844 nan 8.310 nan 0.000 0.435 247 A N 1.768 124.605 122.820 0.028 0.000 1.940 247 A HA -0.099 4.221 4.320 -0.001 0.000 0.219 247 A C 2.256 179.862 177.584 0.037 0.000 1.176 247 A CA 1.437 53.485 52.037 0.018 0.000 0.631 247 A CB -0.607 18.390 19.000 -0.004 0.000 0.814 247 A HN 0.612 nan 8.150 nan 0.000 0.446 248 R N -1.901 118.631 120.500 0.054 0.000 2.092 248 R HA -0.135 4.204 4.340 -0.001 0.000 0.231 248 R C 2.231 178.610 176.300 0.132 0.000 1.119 248 R CA 1.566 57.708 56.100 0.070 0.000 0.970 248 R CB -0.464 29.867 30.300 0.052 0.000 0.864 248 R HN 0.782 nan 8.270 nan 0.000 0.440 249 H N 1.134 120.236 119.070 0.054 0.000 2.428 249 H HA -0.015 4.540 4.556 -0.001 0.000 0.296 249 H C 2.010 177.416 175.328 0.130 0.000 1.062 249 H CA 1.558 57.669 56.048 0.104 0.000 1.350 249 H CB 0.179 29.985 29.762 0.073 0.000 1.403 249 H HN -0.003 nan 8.280 nan 0.000 0.533 250 K N -0.179 120.224 120.400 0.004 0.000 2.025 250 K HA -0.064 4.255 4.320 -0.001 0.000 0.207 250 K C 2.314 178.868 176.600 -0.076 0.000 1.049 250 K CA 0.999 57.239 56.287 -0.078 0.000 0.933 250 K CB -0.263 32.225 32.500 -0.020 0.000 0.714 250 K HN 0.296 nan 8.250 nan 0.000 0.438 251 A N 0.586 123.396 122.820 -0.017 0.000 1.948 251 A HA -0.235 4.085 4.320 -0.001 0.000 0.220 251 A C 2.074 179.655 177.584 -0.005 0.000 1.177 251 A CA 1.714 53.742 52.037 -0.014 0.000 0.636 251 A CB -0.975 18.031 19.000 0.010 0.000 0.815 251 A HN 0.617 nan 8.150 nan 0.000 0.449 252 Y N 0.786 121.027 120.300 -0.097 0.000 2.114 252 Y HA -0.192 4.357 4.550 -0.001 0.000 0.284 252 Y C 2.361 178.183 175.900 -0.131 0.000 1.143 252 Y CA 1.983 60.026 58.100 -0.095 0.000 1.135 252 Y CB -0.669 37.750 38.460 -0.068 0.000 0.980 252 Y HN 0.056 nan 8.280 nan 0.000 0.499 253 V N -0.749 118.912 119.914 -0.421 0.000 2.343 253 V HA -0.285 3.834 4.120 -0.001 0.000 0.247 253 V C 2.435 178.348 176.094 -0.301 0.000 1.051 253 V CA 1.715 63.740 62.300 -0.458 0.000 1.036 253 V CB -0.938 30.673 31.823 -0.352 0.000 0.654 253 V HN 0.358 nan 8.190 nan 0.000 0.451 254 V N -0.162 119.629 119.914 -0.205 0.000 2.515 254 V HA -0.204 3.915 4.120 -0.001 0.000 0.250 254 V C 2.521 178.531 176.094 -0.140 0.000 1.058 254 V CA 2.150 64.366 62.300 -0.140 0.000 1.064 254 V CB -0.443 31.322 31.823 -0.096 0.000 0.675 254 V HN 0.561 nan 8.190 nan 0.000 0.461 255 S N 0.351 115.955 115.700 -0.159 0.000 2.368 255 S HA -0.106 4.364 4.470 -0.001 0.000 0.224 255 S C 2.172 176.676 174.600 -0.160 0.000 1.029 255 S CA 1.351 59.472 58.200 -0.131 0.000 0.988 255 S CB -0.352 62.791 63.200 -0.095 0.000 0.838 255 S HN 0.650 nan 8.310 nan 0.000 0.462 256 A N 0.485 123.147 122.820 -0.263 0.000 1.970 256 A HA 0.046 4.365 4.320 -0.001 0.000 0.216 256 A C 1.027 178.510 177.584 -0.168 0.000 1.170 256 A CA 1.258 53.147 52.037 -0.246 0.000 0.645 256 A CB -0.018 18.741 19.000 -0.401 0.000 0.816 256 A HN 0.409 nan 8.150 nan 0.000 0.447 257 D N -1.503 118.800 120.400 -0.161 0.000 2.846 257 D HA 0.160 4.799 4.640 -0.001 0.000 0.279 257 D C 0.668 176.915 176.300 -0.088 0.000 1.222 257 D CA -0.178 53.756 54.000 -0.109 0.000 0.769 257 D CB 0.083 40.820 40.800 -0.106 0.000 1.299 257 D HN 0.342 nan 8.370 nan 0.000 0.537 258 E N 1.122 121.277 120.200 -0.075 0.000 2.021 258 E HA -0.209 4.140 4.350 -0.001 0.000 0.200 258 E C 0.869 177.448 176.600 -0.036 0.000 1.015 258 E CA 1.021 57.388 56.400 -0.055 0.000 0.824 258 E CB 0.242 29.916 29.700 -0.043 0.000 0.762 258 E HN 0.283 nan 8.360 nan 0.000 0.454 259 R N 0.813 121.298 120.500 -0.026 0.000 2.541 259 R HA 0.027 4.367 4.340 -0.001 0.000 0.245 259 R C -0.350 175.937 176.300 -0.021 0.000 1.154 259 R CA 0.368 56.459 56.100 -0.014 0.000 1.179 259 R CB -0.337 29.962 30.300 -0.003 0.000 1.189 259 R HN 0.330 nan 8.270 nan 0.000 0.526 260 E N 0.046 120.227 120.200 -0.032 0.000 2.273 260 E HA -0.201 4.148 4.350 -0.001 0.000 0.177 260 E C 0.367 176.951 176.600 -0.026 0.000 1.511 260 E CA 0.256 56.636 56.400 -0.033 0.000 0.675 260 E CB -0.879 28.805 29.700 -0.027 0.000 1.094 260 E HN 0.618 nan 8.360 nan 0.000 0.348 261 G N 0.893 109.675 108.800 -0.030 0.000 3.088 261 G HA2 0.470 4.429 3.960 -0.001 0.000 0.217 261 G HA3 0.470 4.429 3.960 -0.001 0.000 0.217 261 G C 0.762 175.647 174.900 -0.025 0.000 1.159 261 G CA 0.622 45.707 45.100 -0.025 0.000 0.760 261 G HN 0.745 nan 8.290 nan 0.000 0.550 262 G N 0.002 108.784 108.800 -0.030 0.000 3.594 262 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.107 262 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.107 262 G C 0.930 175.811 174.900 -0.031 0.000 1.307 262 G CA 0.320 45.404 45.100 -0.028 0.000 1.089 262 G HN 0.250 nan 8.290 nan 0.000 0.364 263 L N 1.688 122.882 121.223 -0.048 0.000 2.129 263 L HA 0.191 4.530 4.340 -0.001 0.000 0.212 263 L C 2.514 179.349 176.870 -0.058 0.000 1.087 263 L CA 2.611 57.418 54.840 -0.056 0.000 0.757 263 L CB -0.299 41.706 42.059 -0.090 0.000 0.896 263 L HN 0.423 nan 8.230 nan 0.000 0.434 264 R N -0.638 119.823 120.500 -0.066 0.000 2.328 264 R HA -0.112 4.228 4.340 -0.001 0.000 0.207 264 R C 1.871 178.150 176.300 -0.035 0.000 1.056 264 R CA 1.106 57.167 56.100 -0.065 0.000 1.016 264 R CB -0.357 29.903 30.300 -0.067 0.000 0.872 264 R HN 0.608 nan 8.270 nan 0.000 0.471 265 N N 0.167 118.858 118.700 -0.015 0.000 2.104 265 N HA -0.178 4.561 4.740 -0.001 0.000 0.190 265 N C 1.492 177.023 175.510 0.034 0.000 1.024 265 N CA 1.353 54.410 53.050 0.012 0.000 0.853 265 N CB -0.116 38.386 38.487 0.026 0.000 1.008 265 N HN 0.192 nan 8.380 nan 0.000 0.424 266 L N 1.095 122.340 121.223 0.038 0.000 2.137 266 L HA -0.211 4.128 4.340 -0.001 0.000 0.213 266 L C 1.990 178.919 176.870 0.098 0.000 1.085 266 L CA 0.974 55.859 54.840 0.075 0.000 0.760 266 L CB -0.594 41.500 42.059 0.059 0.000 0.893 266 L HN 0.284 nan 8.230 nan 0.000 0.434 267 L N -0.437 120.804 121.223 0.031 0.000 2.456 267 L HA -0.156 4.184 4.340 -0.001 0.000 0.224 267 L C 1.858 178.666 176.870 -0.103 0.000 1.148 267 L CA 0.805 55.645 54.840 0.001 0.000 0.825 267 L CB -0.555 41.475 42.059 -0.049 0.000 0.937 267 L HN 0.413 nan 8.230 nan 0.000 0.450 268 N N -0.754 117.897 118.700 -0.080 0.000 2.268 268 N HA -0.060 4.680 4.740 -0.001 0.000 0.204 268 N C 0.062 175.618 175.510 0.077 0.000 1.124 268 N CA -0.385 52.544 53.050 -0.202 0.000 0.838 268 N CB 0.294 38.744 38.487 -0.061 0.000 0.994 268 N HN 0.184 nan 8.380 nan 0.000 0.489 269 W N 1.001 122.313 121.300 0.020 0.000 2.295 269 W HA 0.155 4.814 4.660 -0.001 0.000 0.335 269 W C 1.331 177.971 176.519 0.202 0.000 1.351 269 W CA 1.530 58.932 57.345 0.095 0.000 1.273 269 W CB 0.047 29.552 29.460 0.074 0.000 1.214 269 W HN 0.283 nan 8.180 nan 0.000 0.563 270 G N 3.392 111.888 108.800 -0.507 0.000 2.212 270 G HA2 -0.424 3.536 3.960 -0.001 0.000 0.266 270 G HA3 -0.424 3.536 3.960 -0.001 0.000 0.266 270 G C 0.775 175.478 174.900 -0.328 0.000 0.978 270 G CA 0.760 45.503 45.100 -0.594 0.000 0.632 270 G HN 0.719 nan 8.290 nan 0.000 0.537 271 H N 0.535 119.437 119.070 -0.279 0.000 2.525 271 H HA 0.318 4.873 4.556 -0.001 0.000 0.275 271 H C 2.696 177.917 175.328 -0.178 0.000 0.984 271 H CA 1.324 57.170 56.048 -0.336 0.000 1.264 271 H CB 0.102 29.653 29.762 -0.352 0.000 1.432 271 H HN 0.419 nan 8.280 nan 0.000 0.549 272 S N 0.290 116.016 115.700 0.043 0.000 2.343 272 S HA -0.117 4.352 4.470 -0.001 0.000 0.219 272 S C 2.133 176.749 174.600 0.025 0.000 1.033 272 S CA 1.361 59.601 58.200 0.066 0.000 1.014 272 S CB -0.170 63.063 63.200 0.055 0.000 0.915 272 S HN 0.315 nan 8.310 nan 0.000 0.435 273 I N 1.338 121.886 120.570 -0.038 0.000 2.500 273 I HA -0.023 4.147 4.170 -0.001 0.000 0.252 273 I C 2.661 178.726 176.117 -0.088 0.000 1.142 273 I CA 0.731 61.999 61.300 -0.054 0.000 1.451 273 I CB -0.852 37.102 38.000 -0.077 0.000 1.093 273 I HN 0.366 nan 8.210 nan 0.000 0.430 274 G N 0.228 108.921 108.800 -0.178 0.000 2.459 274 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.217 274 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.217 274 G C 1.431 176.241 174.900 -0.151 0.000 1.183 274 G CA 0.959 45.897 45.100 -0.270 0.000 0.776 274 G HN 0.418 nan 8.290 nan 0.000 0.552 275 H N 0.359 119.391 119.070 -0.063 0.000 2.387 275 H HA 0.069 4.624 4.556 -0.001 0.000 0.299 275 H C 2.936 178.264 175.328 0.001 0.000 1.090 275 H CA 0.666 56.719 56.048 0.009 0.000 1.332 275 H CB 0.143 29.941 29.762 0.060 0.000 1.386 275 H HN 0.438 nan 8.280 nan 0.000 0.516 276 A N 1.203 124.092 122.820 0.116 0.000 1.858 276 A HA -0.160 4.160 4.320 -0.001 0.000 0.216 276 A C 2.240 179.844 177.584 0.034 0.000 1.190 276 A CA 1.368 53.443 52.037 0.064 0.000 0.617 276 A CB -0.419 18.602 19.000 0.037 0.000 0.827 276 A HN 0.251 nan 8.150 nan 0.000 0.443 277 I N -0.001 120.568 120.570 -0.001 0.000 2.127 277 I HA -0.263 3.906 4.170 -0.001 0.000 0.241 277 I C 2.483 178.599 176.117 -0.001 0.000 1.075 277 I CA 2.095 63.382 61.300 -0.022 0.000 1.334 277 I CB -1.515 36.449 38.000 -0.060 0.000 1.040 277 I HN 0.612 nan 8.210 nan 0.000 0.405 278 E N 1.180 121.389 120.200 0.015 0.000 2.070 278 E HA -0.236 4.114 4.350 -0.001 0.000 0.197 278 E C 2.230 178.863 176.600 0.056 0.000 1.004 278 E CA 1.688 58.116 56.400 0.046 0.000 0.805 278 E CB -0.071 29.697 29.700 0.114 0.000 0.744 278 E HN 0.433 nan 8.360 nan 0.000 0.451 279 A N 0.392 123.251 122.820 0.065 0.000 2.084 279 A HA -0.177 4.142 4.320 -0.001 0.000 0.221 279 A C 2.001 179.606 177.584 0.034 0.000 1.161 279 A CA 1.442 53.510 52.037 0.050 0.000 0.653 279 A CB -0.488 18.547 19.000 0.057 0.000 0.802 279 A HN 0.390 nan 8.150 nan 0.000 0.457 280 I N -1.480 119.105 120.570 0.024 0.000 2.685 280 I HA -0.026 4.143 4.170 -0.001 0.000 0.251 280 I C 1.860 177.984 176.117 0.011 0.000 1.102 280 I CA 0.488 61.794 61.300 0.011 0.000 1.442 280 I CB -0.231 37.765 38.000 -0.005 0.000 1.194 280 I HN 0.165 nan 8.210 nan 0.000 0.448 281 L N 0.358 121.588 121.223 0.011 0.000 2.552 281 L HA 0.000 4.340 4.340 -0.001 0.000 0.227 281 L C 1.318 178.198 176.870 0.017 0.000 1.146 281 L CA 0.229 55.075 54.840 0.012 0.000 0.858 281 L CB -0.663 41.399 42.059 0.005 0.000 0.969 281 L HN 0.234 nan 8.230 nan 0.000 0.451 282 T N 1.062 115.630 114.554 0.023 0.000 2.898 282 T HA 0.140 4.490 4.350 -0.001 0.000 0.301 282 T C -1.469 173.244 174.700 0.021 0.000 1.049 282 T CA -1.269 60.847 62.100 0.028 0.000 1.095 282 T CB 1.120 70.011 68.868 0.039 0.000 0.976 282 T HN 0.015 nan 8.240 nan 0.000 0.539 283 P HA 0.151 nan 4.420 nan 0.000 0.261 283 P C 0.595 177.907 177.300 0.021 0.000 1.268 283 P CA 0.148 63.261 63.100 0.022 0.000 0.833 283 P CB 0.434 32.145 31.700 0.018 0.000 1.231 284 Q N -0.099 119.712 119.800 0.018 0.000 2.084 284 Q HA -0.004 4.336 4.340 -0.001 0.000 0.202 284 Q C 1.054 177.065 176.000 0.017 0.000 0.978 284 Q CA 1.103 56.916 55.803 0.017 0.000 0.844 284 Q CB -0.305 28.442 28.738 0.014 0.000 0.898 284 Q HN 0.266 nan 8.270 nan 0.000 0.426 285 I N 0.965 121.545 120.570 0.017 0.000 2.428 285 I HA 0.198 4.367 4.170 -0.001 0.000 0.296 285 I C 0.172 176.301 176.117 0.020 0.000 0.985 285 I CA -0.696 60.612 61.300 0.012 0.000 1.260 285 I CB 0.696 38.698 38.000 0.002 0.000 1.389 285 I HN 0.112 nan 8.210 nan 0.000 0.484 286 L N 3.865 125.099 121.223 0.019 0.000 2.439 286 L HA 0.231 4.570 4.340 -0.001 0.000 0.259 286 L C 1.672 178.564 176.870 0.037 0.000 1.129 286 L CA -0.539 54.324 54.840 0.039 0.000 0.803 286 L CB 0.368 42.450 42.059 0.039 0.000 1.161 286 L HN 0.584 nan 8.230 nan 0.000 0.462 287 H N 1.287 120.342 119.070 -0.024 0.000 2.290 287 H HA -0.151 4.405 4.556 -0.001 0.000 0.298 287 H C 1.776 177.047 175.328 -0.096 0.000 1.087 287 H CA 2.182 58.203 56.048 -0.045 0.000 1.291 287 H CB -0.145 29.608 29.762 -0.015 0.000 1.369 287 H HN 0.763 nan 8.280 nan 0.000 0.492 288 G N -0.158 108.578 108.800 -0.106 0.000 2.422 288 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.218 288 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.218 288 G C 1.524 176.312 174.900 -0.187 0.000 1.146 288 G CA 0.911 45.905 45.100 -0.177 0.000 0.769 288 G HN 0.577 nan 8.290 nan 0.000 0.547 289 E N -0.351 119.779 120.200 -0.116 0.000 2.051 289 E HA -0.121 4.229 4.350 -0.001 0.000 0.192 289 E C 2.640 179.152 176.600 -0.145 0.000 0.991 289 E CA 1.089 57.432 56.400 -0.093 0.000 0.799 289 E CB -0.306 29.369 29.700 -0.043 0.000 0.748 289 E HN 0.417 nan 8.360 nan 0.000 0.449 290 C N 0.694 119.887 119.300 -0.178 0.000 2.429 290 C HA -0.091 4.368 4.460 -0.001 0.000 0.277 290 C C 2.749 177.551 174.990 -0.313 0.000 1.262 290 C CA 0.354 59.249 59.018 -0.204 0.000 1.733 290 C CB -0.647 26.987 27.740 -0.178 0.000 2.010 290 C HN 0.257 nan 8.230 nan 0.000 0.483 291 V N 1.177 120.806 119.914 -0.475 0.000 2.720 291 V HA -0.168 3.951 4.120 -0.001 0.000 0.256 291 V C 2.528 178.380 176.094 -0.403 0.000 1.082 291 V CA 1.878 63.821 62.300 -0.595 0.000 1.101 291 V CB -1.096 30.229 31.823 -0.830 0.000 0.693 291 V HN 0.619 nan 8.190 nan 0.000 0.479 292 A N 0.330 122.984 122.820 -0.275 0.000 1.854 292 A HA -0.118 4.202 4.320 -0.001 0.000 0.214 292 A C 2.137 179.614 177.584 -0.178 0.000 1.192 292 A CA 1.651 53.578 52.037 -0.184 0.000 0.611 292 A CB -0.458 18.480 19.000 -0.104 0.000 0.832 292 A HN 0.456 nan 8.150 nan 0.000 0.442 293 I N -0.011 120.466 120.570 -0.156 0.000 2.208 293 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 293 I C 2.676 178.689 176.117 -0.173 0.000 1.097 293 I CA 1.142 62.366 61.300 -0.127 0.000 1.363 293 I CB -0.718 37.221 38.000 -0.100 0.000 1.051 293 I HN 0.414 nan 8.210 nan 0.000 0.413 294 G N 0.724 109.380 108.800 -0.240 0.000 2.440 294 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.218 294 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.218 294 G C 1.738 176.409 174.900 -0.382 0.000 1.154 294 G CA 0.592 45.520 45.100 -0.287 0.000 0.767 294 G HN 0.248 nan 8.290 nan 0.000 0.552 295 M N -0.017 119.287 119.600 -0.493 0.000 2.175 295 M HA -0.043 4.437 4.480 -0.001 0.000 0.264 295 M C 2.662 178.729 176.300 -0.389 0.000 1.063 295 M CA 0.773 55.605 55.300 -0.779 0.000 1.119 295 M CB -0.183 31.928 32.600 -0.814 0.000 1.377 295 M HN 0.134 nan 8.290 nan 0.000 0.415 296 V N 0.606 120.403 119.914 -0.196 0.000 2.270 296 V HA -0.271 3.848 4.120 -0.001 0.000 0.245 296 V C 2.182 178.249 176.094 -0.044 0.000 1.043 296 V CA 1.786 64.049 62.300 -0.062 0.000 1.014 296 V CB -0.724 31.076 31.823 -0.038 0.000 0.645 296 V HN 0.445 nan 8.190 nan 0.000 0.447 297 K N -0.111 120.242 120.400 -0.080 0.000 2.057 297 K HA -0.184 4.135 4.320 -0.001 0.000 0.207 297 K C 2.132 178.717 176.600 -0.025 0.000 1.049 297 K CA 1.609 57.866 56.287 -0.049 0.000 0.931 297 K CB -0.201 32.260 32.500 -0.064 0.000 0.714 297 K HN 0.535 nan 8.250 nan 0.000 0.440 298 E N 0.301 120.462 120.200 -0.066 0.000 2.204 298 E HA -0.118 4.231 4.350 -0.001 0.000 0.194 298 E C 1.888 178.587 176.600 0.164 0.000 0.989 298 E CA 0.684 57.094 56.400 0.016 0.000 0.824 298 E CB 0.052 29.698 29.700 -0.091 0.000 0.756 298 E HN 0.316 nan 8.360 nan 0.000 0.477 299 A N 1.262 124.185 122.820 0.172 0.000 1.930 299 A HA -0.154 4.166 4.320 -0.001 0.000 0.215 299 A C 1.816 179.481 177.584 0.135 0.000 1.176 299 A CA 0.905 53.098 52.037 0.260 0.000 0.632 299 A CB -0.164 19.011 19.000 0.292 0.000 0.819 299 A HN 0.122 nan 8.150 nan 0.000 0.445 300 E N -0.592 119.660 120.200 0.086 0.000 2.204 300 E HA -0.137 4.213 4.350 -0.001 0.000 0.194 300 E C 1.835 178.483 176.600 0.080 0.000 0.989 300 E CA 0.942 57.380 56.400 0.063 0.000 0.824 300 E CB -0.184 29.535 29.700 0.032 0.000 0.756 300 E HN 0.499 nan 8.360 nan 0.000 0.477 301 L N 1.032 122.306 121.223 0.084 0.000 2.056 301 L HA -0.037 4.303 4.340 -0.001 0.000 0.207 301 L C 2.231 179.159 176.870 0.096 0.000 1.078 301 L CA 1.786 56.689 54.840 0.106 0.000 0.749 301 L CB -0.514 41.597 42.059 0.087 0.000 0.901 301 L HN 0.013 nan 8.230 nan 0.000 0.433 302 A N -0.552 122.314 122.820 0.077 0.000 2.070 302 A HA -0.223 4.096 4.320 -0.001 0.000 0.220 302 A C 2.512 180.089 177.584 -0.011 0.000 1.159 302 A CA 1.707 53.753 52.037 0.014 0.000 0.656 302 A CB -0.634 18.387 19.000 0.035 0.000 0.800 302 A HN 0.531 nan 8.150 nan 0.000 0.453 303 R N -1.372 119.149 120.500 0.036 0.000 2.062 303 R HA -0.147 4.193 4.340 -0.001 0.000 0.226 303 R C 2.155 178.481 176.300 0.043 0.000 1.125 303 R CA 1.505 57.622 56.100 0.029 0.000 0.966 303 R CB -0.475 29.854 30.300 0.048 0.000 0.861 303 R HN 0.643 nan 8.270 nan 0.000 0.433 304 H N 0.357 119.417 119.070 -0.017 0.000 2.518 304 H HA -0.052 4.504 4.556 -0.001 0.000 0.292 304 H C 1.170 176.480 175.328 -0.030 0.000 1.068 304 H CA 1.430 57.468 56.048 -0.017 0.000 1.275 304 H CB -0.013 29.743 29.762 -0.009 0.000 1.375 304 H HN 0.221 nan 8.280 nan 0.000 0.563 305 L N -1.045 120.083 121.223 -0.158 0.000 2.667 305 L HA 0.257 4.597 4.340 -0.001 0.000 0.232 305 L C 1.537 178.294 176.870 -0.189 0.000 1.138 305 L CA 0.312 55.015 54.840 -0.228 0.000 0.921 305 L CB 0.275 42.229 42.059 -0.175 0.000 1.180 305 L HN 0.505 nan 8.230 nan 0.000 0.487 306 G N 0.495 109.213 108.800 -0.137 0.000 2.203 306 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.263 306 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.263 306 G C 0.783 175.606 174.900 -0.128 0.000 1.012 306 G CA 0.556 45.591 45.100 -0.108 0.000 0.749 306 G HN 0.262 nan 8.290 nan 0.000 0.512 307 I N -1.370 119.099 120.570 -0.167 0.000 2.729 307 I HA 0.319 4.488 4.170 -0.001 0.000 0.256 307 I C 1.296 177.343 176.117 -0.116 0.000 1.115 307 I CA 0.388 61.556 61.300 -0.219 0.000 1.446 307 I CB -0.689 37.082 38.000 -0.381 0.000 1.176 307 I HN 0.262 nan 8.210 nan 0.000 0.446 308 L N 1.321 122.495 121.223 -0.082 0.000 2.309 308 L HA 0.386 4.725 4.340 -0.001 0.000 0.282 308 L C 0.079 176.930 176.870 -0.032 0.000 1.036 308 L CA -0.495 54.315 54.840 -0.050 0.000 0.806 308 L CB 1.095 43.137 42.059 -0.028 0.000 1.220 308 L HN -0.080 nan 8.230 nan 0.000 0.429 309 K N 2.305 122.687 120.400 -0.031 0.000 2.295 309 K HA 0.368 4.688 4.320 -0.001 0.000 0.270 309 K C 1.167 177.762 176.600 -0.007 0.000 1.011 309 K CA 0.905 57.180 56.287 -0.020 0.000 0.953 309 K CB 1.208 33.694 32.500 -0.023 0.000 0.956 309 K HN 0.723 nan 8.250 nan 0.000 0.477 310 G N 1.514 110.315 108.800 0.001 0.000 2.448 310 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.219 310 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.219 310 G C 1.053 175.960 174.900 0.012 0.000 1.127 310 G CA 0.945 46.051 45.100 0.011 0.000 0.766 310 G HN 0.420 nan 8.290 nan 0.000 0.552 311 V N 1.370 121.287 119.914 0.005 0.000 2.307 311 V HA -0.083 4.036 4.120 -0.001 0.000 0.245 311 V C 3.292 179.388 176.094 0.004 0.000 1.045 311 V CA 1.874 64.178 62.300 0.007 0.000 1.024 311 V CB -0.906 30.918 31.823 0.002 0.000 0.651 311 V HN 0.443 nan 8.190 nan 0.000 0.449 312 A N 0.047 122.856 122.820 -0.017 0.000 1.908 312 A HA -0.172 4.148 4.320 -0.001 0.000 0.218 312 A C 2.403 179.979 177.584 -0.012 0.000 1.181 312 A CA 2.176 54.185 52.037 -0.047 0.000 0.627 312 A CB -0.752 18.197 19.000 -0.086 0.000 0.818 312 A HN 0.337 nan 8.150 nan 0.000 0.445 313 V N -0.038 119.888 119.914 0.019 0.000 2.287 313 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 313 V C 2.786 178.922 176.094 0.069 0.000 1.053 313 V CA 2.441 64.776 62.300 0.058 0.000 1.027 313 V CB -0.981 30.875 31.823 0.055 0.000 0.646 313 V HN 0.571 nan 8.190 nan 0.000 0.447 314 S N -0.740 114.992 115.700 0.054 0.000 2.382 314 S HA -0.232 4.238 4.470 -0.001 0.000 0.228 314 S C 2.099 176.750 174.600 0.086 0.000 1.027 314 S CA 1.704 59.941 58.200 0.061 0.000 0.991 314 S CB -0.402 62.826 63.200 0.046 0.000 0.823 314 S HN 0.528 nan 8.310 nan 0.000 0.469 315 R N 0.711 121.263 120.500 0.087 0.000 2.092 315 R HA -0.044 4.295 4.340 -0.001 0.000 0.231 315 R C 1.905 178.346 176.300 0.236 0.000 1.119 315 R CA 1.101 57.284 56.100 0.139 0.000 0.970 315 R CB -0.243 30.113 30.300 0.095 0.000 0.864 315 R HN 0.273 nan 8.270 nan 0.000 0.440 316 I N 0.649 121.332 120.570 0.189 0.000 2.208 316 I HA -0.227 3.943 4.170 -0.001 0.000 0.245 316 I C 2.355 178.629 176.117 0.263 0.000 1.097 316 I CA 1.131 62.609 61.300 0.297 0.000 1.363 316 I CB -1.066 37.082 38.000 0.246 0.000 1.051 316 I HN 0.051 nan 8.210 nan 0.000 0.413 317 V N 0.813 120.827 119.914 0.167 0.000 2.295 317 V HA -0.237 3.883 4.120 -0.001 0.000 0.246 317 V C 2.596 178.764 176.094 0.123 0.000 1.049 317 V CA 1.497 63.869 62.300 0.120 0.000 1.024 317 V CB -0.778 31.093 31.823 0.080 0.000 0.648 317 V HN 0.325 nan 8.190 nan 0.000 0.447 318 K N -0.395 120.083 120.400 0.129 0.000 2.063 318 K HA -0.215 4.105 4.320 -0.001 0.000 0.208 318 K C 2.330 179.002 176.600 0.120 0.000 1.048 318 K CA 1.863 58.215 56.287 0.108 0.000 0.928 318 K CB -1.032 31.532 32.500 0.105 0.000 0.713 318 K HN 0.587 nan 8.250 nan 0.000 0.442 319 C N 1.049 120.460 119.300 0.185 0.000 2.453 319 C HA -0.032 4.428 4.460 -0.001 0.000 0.277 319 C C 2.761 177.878 174.990 0.212 0.000 1.262 319 C CA 0.406 59.524 59.018 0.166 0.000 1.718 319 C CB -1.003 26.807 27.740 0.117 0.000 2.031 319 C HN 0.376 nan 8.230 nan 0.000 0.480 320 L N 1.202 122.541 121.223 0.193 0.000 2.046 320 L HA -0.105 4.235 4.340 -0.001 0.000 0.208 320 L C 3.010 179.965 176.870 0.142 0.000 1.077 320 L CA 1.763 56.700 54.840 0.162 0.000 0.747 320 L CB -0.819 41.306 42.059 0.109 0.000 0.896 320 L HN 0.435 nan 8.230 nan 0.000 0.432 321 A N 0.045 122.926 122.820 0.103 0.000 1.902 321 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 321 A C 2.538 180.151 177.584 0.049 0.000 1.181 321 A CA 1.698 53.775 52.037 0.067 0.000 0.623 321 A CB -0.755 18.275 19.000 0.049 0.000 0.818 321 A HN 0.403 nan 8.150 nan 0.000 0.443 322 A N -1.816 121.021 122.820 0.029 0.000 1.978 322 A HA -0.117 4.203 4.320 -0.001 0.000 0.220 322 A C 1.835 179.319 177.584 -0.166 0.000 1.170 322 A CA 1.520 53.506 52.037 -0.084 0.000 0.636 322 A CB -0.683 18.231 19.000 -0.143 0.000 0.810 322 A HN 0.606 nan 8.150 nan 0.000 0.448 323 Y N -0.828 119.487 120.300 0.024 0.000 2.461 323 Y HA 0.350 4.900 4.550 -0.001 0.000 0.277 323 Y C 1.705 177.637 175.900 0.052 0.000 1.182 323 Y CA 0.256 58.382 58.100 0.045 0.000 1.276 323 Y CB 0.038 38.527 38.460 0.048 0.000 1.087 323 Y HN 0.450 nan 8.280 nan 0.000 0.519 324 G N 0.598 109.475 108.800 0.129 0.000 2.137 324 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.237 324 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.237 324 G C -0.187 174.767 174.900 0.091 0.000 1.002 324 G CA -0.128 45.028 45.100 0.094 0.000 0.702 324 G HN 0.252 nan 8.290 nan 0.000 0.515 325 L N 1.744 123.026 121.223 0.098 0.000 2.325 325 L HA 0.499 4.838 4.340 -0.001 0.000 0.279 325 L C -1.271 175.620 176.870 0.035 0.000 1.054 325 L CA -2.336 52.540 54.840 0.061 0.000 0.804 325 L CB 1.428 43.521 42.059 0.056 0.000 1.200 325 L HN -0.030 nan 8.230 nan 0.000 0.436 326 P HA 0.075 nan 4.420 nan 0.000 0.272 326 P C -0.157 177.139 177.300 -0.006 0.000 1.223 326 P CA -0.179 62.923 63.100 0.003 0.000 0.784 326 P CB 0.896 32.591 31.700 -0.009 0.000 0.923 327 T N -3.144 111.408 114.554 -0.002 0.000 3.209 327 T HA 0.313 4.663 4.350 -0.001 0.000 0.295 327 T C 0.195 174.888 174.700 -0.012 0.000 0.977 327 T CA -0.385 61.711 62.100 -0.006 0.000 0.922 327 T CB -0.283 68.595 68.868 0.016 0.000 1.152 327 T HN 0.513 nan 8.240 nan 0.000 0.527 328 S N -0.083 115.609 115.700 -0.013 0.000 2.537 328 S HA 0.516 4.985 4.470 -0.001 0.000 0.271 328 S C 0.197 174.792 174.600 -0.009 0.000 1.148 328 S CA -0.793 57.400 58.200 -0.011 0.000 0.868 328 S CB 0.948 64.148 63.200 -0.001 0.000 1.115 328 S HN 0.215 nan 8.310 nan 0.000 0.461 329 L N 3.102 124.322 121.223 -0.005 0.000 2.275 329 L HA 0.025 4.364 4.340 -0.001 0.000 0.215 329 L C 2.225 179.105 176.870 0.017 0.000 1.119 329 L CA 0.916 55.759 54.840 0.005 0.000 0.790 329 L CB -0.259 41.808 42.059 0.014 0.000 0.919 329 L HN 0.671 nan 8.230 nan 0.000 0.443 330 K N -0.443 119.965 120.400 0.013 0.000 2.116 330 K HA -0.098 4.222 4.320 -0.001 0.000 0.203 330 K C 0.625 177.230 176.600 0.008 0.000 1.052 330 K CA 0.053 56.347 56.287 0.012 0.000 0.952 330 K CB -0.173 32.332 32.500 0.008 0.000 0.729 330 K HN 0.185 nan 8.250 nan 0.000 0.446 331 D N 1.150 121.554 120.400 0.006 0.000 4.262 331 D HA -0.203 4.437 4.640 -0.001 0.000 0.186 331 D C 0.843 177.147 176.300 0.006 0.000 1.090 331 D CA 0.395 54.398 54.000 0.006 0.000 0.711 331 D CB 0.605 41.408 40.800 0.004 0.000 1.194 331 D HN 0.274 nan 8.370 nan 0.000 0.627 332 A N 5.997 128.820 122.820 0.006 0.000 1.927 332 A HA -0.265 4.054 4.320 -0.001 0.000 0.220 332 A C 2.325 179.913 177.584 0.007 0.000 1.185 332 A CA 1.949 53.989 52.037 0.005 0.000 0.639 332 A CB -0.316 18.687 19.000 0.005 0.000 0.820 332 A HN 0.788 nan 8.150 nan 0.000 0.451 333 R N -0.662 119.843 120.500 0.008 0.000 2.080 333 R HA -0.127 4.212 4.340 -0.001 0.000 0.236 333 R C 2.009 178.315 176.300 0.010 0.000 1.137 333 R CA 1.780 57.886 56.100 0.010 0.000 0.943 333 R CB -0.328 29.979 30.300 0.013 0.000 0.846 333 R HN 0.513 nan 8.270 nan 0.000 0.431 334 I N 0.936 121.511 120.570 0.008 0.000 2.226 334 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 334 I C 2.405 178.528 176.117 0.010 0.000 1.100 334 I CA 1.332 62.637 61.300 0.008 0.000 1.374 334 I CB -1.116 36.886 38.000 0.004 0.000 1.057 334 I HN 0.248 nan 8.210 nan 0.000 0.413 335 R N 0.945 121.452 120.500 0.010 0.000 2.122 335 R HA -0.244 4.095 4.340 -0.001 0.000 0.236 335 R C 2.272 178.578 176.300 0.009 0.000 1.129 335 R CA 1.824 57.930 56.100 0.010 0.000 0.925 335 R CB -0.705 29.599 30.300 0.006 0.000 0.850 335 R HN 0.388 nan 8.270 nan 0.000 0.431 336 K N 1.173 121.577 120.400 0.007 0.000 1.987 336 K HA -0.172 4.148 4.320 -0.001 0.000 0.216 336 K C 2.283 178.888 176.600 0.008 0.000 1.051 336 K CA 1.661 57.952 56.287 0.006 0.000 0.942 336 K CB -0.321 32.183 32.500 0.006 0.000 0.722 336 K HN 0.121 nan 8.250 nan 0.000 0.444 337 L N 0.605 121.834 121.223 0.010 0.000 2.137 337 L HA -0.165 4.174 4.340 -0.001 0.000 0.213 337 L C 1.664 178.540 176.870 0.011 0.000 1.085 337 L CA 1.784 56.630 54.840 0.011 0.000 0.760 337 L CB -0.723 41.344 42.059 0.012 0.000 0.893 337 L HN 0.483 nan 8.230 nan 0.000 0.434 338 T N -4.259 110.302 114.554 0.012 0.000 3.374 338 T HA 0.554 4.903 4.350 -0.001 0.000 0.267 338 T C 1.288 175.997 174.700 0.015 0.000 0.996 338 T CA 0.124 62.232 62.100 0.014 0.000 0.977 338 T CB 0.837 69.716 68.868 0.018 0.000 1.149 338 T HN 0.174 nan 8.240 nan 0.000 0.517 339 A N 1.676 124.502 122.820 0.011 0.000 1.957 339 A HA -0.008 4.311 4.320 -0.001 0.000 0.224 339 A C 1.916 179.505 177.584 0.009 0.000 1.287 339 A CA 1.839 53.881 52.037 0.008 0.000 0.682 339 A CB -1.251 17.752 19.000 0.005 0.000 0.833 339 A HN 1.001 nan 8.150 nan 0.000 0.482 340 G N -0.659 108.148 108.800 0.012 0.000 4.699 340 G HA2 0.514 4.473 3.960 -0.001 0.000 0.308 340 G HA3 0.514 4.473 3.960 -0.001 0.000 0.308 340 G C -0.267 174.649 174.900 0.025 0.000 1.399 340 G CA -0.290 44.819 45.100 0.015 0.000 1.221 340 G HN 0.392 nan 8.290 nan 0.000 0.596 341 K N 0.663 121.086 120.400 0.039 0.000 2.550 341 K HA 0.275 4.594 4.320 -0.001 0.000 0.252 341 K C -1.531 175.135 176.600 0.110 0.000 0.943 341 K CA -0.793 55.528 56.287 0.057 0.000 0.806 341 K CB 2.401 34.922 32.500 0.035 0.000 1.289 341 K HN 0.438 nan 8.250 nan 0.000 0.435 342 H N 0.940 120.005 119.070 -0.007 0.000 2.771 342 H HA 0.478 5.034 4.556 -0.001 0.000 0.367 342 H C -1.129 174.195 175.328 -0.006 0.000 1.172 342 H CA -0.897 55.147 56.048 -0.008 0.000 1.186 342 H CB 1.667 31.424 29.762 -0.009 0.000 1.790 342 H HN 0.637 nan 8.280 nan 0.000 0.556 343 C N 3.690 122.700 119.300 -0.483 0.000 2.621 343 C HA 0.209 4.669 4.460 -0.001 0.000 0.272 343 C C 0.371 174.971 174.990 -0.650 0.000 1.119 343 C CA -0.680 58.085 59.018 -0.421 0.000 1.593 343 C CB -1.254 26.391 27.740 -0.157 0.000 1.749 343 C HN 0.665 nan 8.230 nan 0.000 0.420 344 S N 1.134 116.439 115.700 -0.658 0.000 2.585 344 S HA 0.298 4.768 4.470 -0.001 0.000 0.273 344 S C 1.133 175.638 174.600 -0.157 0.000 1.339 344 S CA -0.522 57.455 58.200 -0.371 0.000 1.028 344 S CB 0.899 63.986 63.200 -0.189 0.000 0.906 344 S HN 0.435 nan 8.310 nan 0.000 0.528 345 V N 1.278 121.146 119.914 -0.075 0.000 2.469 345 V HA -0.169 3.951 4.120 -0.001 0.000 0.251 345 V C 2.116 178.202 176.094 -0.014 0.000 1.064 345 V CA 2.204 64.483 62.300 -0.035 0.000 1.066 345 V CB -1.189 30.626 31.823 -0.013 0.000 0.667 345 V HN 0.824 nan 8.190 nan 0.000 0.461 346 D N -0.491 119.902 120.400 -0.013 0.000 2.077 346 D HA -0.146 4.493 4.640 -0.001 0.000 0.193 346 D C 2.357 178.681 176.300 0.039 0.000 0.989 346 D CA 1.090 55.099 54.000 0.016 0.000 0.831 346 D CB -0.339 40.463 40.800 0.004 0.000 0.979 346 D HN 0.218 nan 8.370 nan 0.000 0.449 347 Q N 0.039 119.836 119.800 -0.006 0.000 2.152 347 Q HA -0.120 4.220 4.340 -0.001 0.000 0.206 347 Q C 2.473 178.513 176.000 0.066 0.000 0.985 347 Q CA 0.783 56.592 55.803 0.011 0.000 0.863 347 Q CB -0.438 28.267 28.738 -0.054 0.000 0.904 347 Q HN 0.394 nan 8.270 nan 0.000 0.422 348 L N -0.514 120.718 121.223 0.016 0.000 2.046 348 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 348 L C 2.391 179.291 176.870 0.050 0.000 1.077 348 L CA 0.799 55.651 54.840 0.020 0.000 0.747 348 L CB -0.365 41.684 42.059 -0.017 0.000 0.896 348 L HN 0.252 nan 8.230 nan 0.000 0.432 349 M N -1.181 118.453 119.600 0.057 0.000 2.132 349 M HA -0.201 4.279 4.480 -0.001 0.000 0.263 349 M C 2.327 178.676 176.300 0.082 0.000 1.065 349 M CA 1.635 56.969 55.300 0.057 0.000 1.122 349 M CB -1.096 31.534 32.600 0.051 0.000 1.365 349 M HN 0.173 nan 8.290 nan 0.000 0.411 350 F N 1.769 121.711 119.950 -0.013 0.000 2.171 350 F HA -0.208 4.319 4.527 -0.001 0.000 0.300 350 F C 1.934 177.729 175.800 -0.008 0.000 1.090 350 F CA 1.416 59.411 58.000 -0.010 0.000 1.293 350 F CB -0.215 38.777 39.000 -0.013 0.000 1.013 350 F HN 0.202 nan 8.300 nan 0.000 0.486 351 N N 0.395 119.214 118.700 0.198 0.000 2.142 351 N HA -0.141 4.599 4.740 -0.001 0.000 0.186 351 N C 1.822 177.329 175.510 -0.006 0.000 1.023 351 N CA 1.651 54.764 53.050 0.106 0.000 0.852 351 N CB -0.449 38.111 38.487 0.122 0.000 0.998 351 N HN 0.370 nan 8.380 nan 0.000 0.424 352 M N 0.169 119.769 119.600 -0.000 0.000 2.549 352 M HA 0.021 4.501 4.480 -0.001 0.000 0.260 352 M C 1.871 178.138 176.300 -0.055 0.000 1.076 352 M CA 0.534 55.829 55.300 -0.008 0.000 1.090 352 M CB -0.062 32.542 32.600 0.008 0.000 1.418 352 M HN 0.113 nan 8.290 nan 0.000 0.486 353 A N 0.401 123.144 122.820 -0.129 0.000 1.969 353 A HA -0.079 4.241 4.320 -0.001 0.000 0.218 353 A C 1.900 179.388 177.584 -0.161 0.000 1.169 353 A CA 1.188 53.120 52.037 -0.175 0.000 0.635 353 A CB -0.623 18.185 19.000 -0.320 0.000 0.810 353 A HN 0.486 nan 8.150 nan 0.000 0.445 354 L N 0.294 121.416 121.223 -0.168 0.000 2.599 354 L HA 0.032 4.372 4.340 -0.001 0.000 0.230 354 L C 0.565 177.391 176.870 -0.073 0.000 1.141 354 L CA -0.202 54.563 54.840 -0.126 0.000 0.877 354 L CB -0.196 41.788 42.059 -0.124 0.000 1.009 354 L HN 0.340 nan 8.230 nan 0.000 0.447 355 D N 0.905 121.279 120.400 -0.043 0.000 2.458 355 D HA -0.075 4.565 4.640 -0.001 0.000 0.243 355 D C 0.782 177.075 176.300 -0.012 0.000 1.146 355 D CA 0.220 54.219 54.000 -0.002 0.000 0.877 355 D CB 1.201 42.022 40.800 0.034 0.000 1.176 355 D HN 0.050 nan 8.370 nan 0.000 0.461 356 K N 2.261 122.655 120.400 -0.009 0.000 2.442 356 K HA -0.069 4.251 4.320 -0.001 0.000 0.198 356 K C 1.527 178.125 176.600 -0.003 0.000 1.042 356 K CA 0.793 57.070 56.287 -0.017 0.000 0.958 356 K CB 0.310 32.792 32.500 -0.029 0.000 0.766 356 K HN 0.340 nan 8.250 nan 0.000 0.474 357 K N 0.282 120.691 120.400 0.015 0.000 2.379 357 K HA 0.072 4.391 4.320 -0.001 0.000 0.194 357 K C -0.200 176.407 176.600 0.012 0.000 1.031 357 K CA -0.054 56.244 56.287 0.018 0.000 1.037 357 K CB 0.187 32.709 32.500 0.036 0.000 0.824 357 K HN 0.098 nan 8.250 nan 0.000 0.516 358 N N 2.824 121.527 118.700 0.005 0.000 2.447 358 N HA -0.071 4.668 4.740 -0.001 0.000 0.263 358 N C -0.525 174.982 175.510 -0.005 0.000 1.226 358 N CA 0.469 53.519 53.050 -0.000 0.000 0.906 358 N CB 0.670 39.149 38.487 -0.013 0.000 1.060 358 N HN 0.090 nan 8.380 nan 0.000 0.468 359 D N 1.955 122.355 120.400 -0.000 0.000 2.483 359 D HA 0.382 5.021 4.640 -0.001 0.000 0.220 359 D C 1.052 177.348 176.300 -0.006 0.000 1.173 359 D CA 0.173 54.172 54.000 -0.002 0.000 0.964 359 D CB -0.324 40.477 40.800 0.002 0.000 1.046 359 D HN 0.678 nan 8.370 nan 0.000 0.517 360 G N 4.566 113.359 108.800 -0.012 0.000 2.539 360 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.256 360 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.256 360 G C -1.339 173.550 174.900 -0.018 0.000 1.233 360 G CA -0.127 44.965 45.100 -0.014 0.000 0.936 360 G HN 0.468 nan 8.290 nan 0.000 0.571 361 P HA 0.101 nan 4.420 nan 0.000 0.237 361 P C 0.275 177.568 177.300 -0.012 0.000 1.178 361 P CA 0.752 63.840 63.100 -0.020 0.000 0.766 361 P CB -0.015 31.675 31.700 -0.016 0.000 0.876 362 K N 1.712 122.109 120.400 -0.005 0.000 2.363 362 K HA 0.144 4.463 4.320 -0.001 0.000 0.289 362 K C 0.316 176.920 176.600 0.006 0.000 1.063 362 K CA -0.033 56.256 56.287 0.004 0.000 0.967 362 K CB 0.380 32.885 32.500 0.008 0.000 0.987 362 K HN 0.097 nan 8.250 nan 0.000 0.473 363 K N 3.569 123.975 120.400 0.009 0.000 2.383 363 K HA 0.063 4.383 4.320 -0.001 0.000 0.286 363 K C -0.203 176.414 176.600 0.029 0.000 1.051 363 K CA 0.212 56.508 56.287 0.014 0.000 0.974 363 K CB 0.589 33.097 32.500 0.013 0.000 0.968 363 K HN 0.292 nan 8.250 nan 0.000 0.475 364 K N 3.136 123.556 120.400 0.034 0.000 2.123 364 K HA 0.541 4.861 4.320 -0.001 0.000 0.259 364 K C -0.353 176.285 176.600 0.064 0.000 0.960 364 K CA -0.547 55.769 56.287 0.048 0.000 0.872 364 K CB 1.230 33.756 32.500 0.043 0.000 1.079 364 K HN 0.409 nan 8.250 nan 0.000 0.440 365 I N 1.618 122.237 120.570 0.083 0.000 2.692 365 I HA 0.128 4.297 4.170 -0.001 0.000 0.293 365 I C -0.696 175.510 176.117 0.148 0.000 1.200 365 I CA -1.254 60.110 61.300 0.108 0.000 1.036 365 I CB 2.268 40.325 38.000 0.096 0.000 1.258 365 I HN 0.223 nan 8.210 nan 0.000 0.421 366 V N 6.349 126.386 119.914 0.204 0.000 2.529 366 V HA 0.173 4.293 4.120 -0.001 0.000 0.292 366 V C 0.083 176.350 176.094 0.288 0.000 1.028 366 V CA 0.056 62.504 62.300 0.246 0.000 1.074 366 V CB 0.394 32.416 31.823 0.331 0.000 0.958 366 V HN 0.392 nan 8.190 nan 0.000 0.481 367 L N 6.214 127.546 121.223 0.182 0.000 2.333 367 L HA 0.552 4.891 4.340 -0.001 0.000 0.280 367 L C -0.416 176.474 176.870 0.034 0.000 1.004 367 L CA -0.441 54.476 54.840 0.128 0.000 0.820 367 L CB 1.670 43.769 42.059 0.068 0.000 1.247 367 L HN 0.438 nan 8.230 nan 0.000 0.416 368 L N 2.142 123.326 121.223 -0.064 0.000 2.312 368 L HA 0.298 4.638 4.340 -0.001 0.000 0.281 368 L C 1.132 177.946 176.870 -0.092 0.000 1.070 368 L CA -0.109 54.623 54.840 -0.181 0.000 0.805 368 L CB 1.944 43.755 42.059 -0.413 0.000 1.174 368 L HN 0.787 nan 8.230 nan 0.000 0.434 369 S N 0.954 116.619 115.700 -0.059 0.000 2.503 369 S HA 0.486 4.956 4.470 -0.001 0.000 0.215 369 S C 0.389 174.950 174.600 -0.065 0.000 1.003 369 S CA 0.137 58.316 58.200 -0.034 0.000 0.910 369 S CB 0.585 63.823 63.200 0.063 0.000 0.790 369 S HN 0.710 nan 8.310 nan 0.000 0.514 370 A N 0.550 123.304 122.820 -0.110 0.000 2.590 370 A HA 0.553 4.872 4.320 -0.001 0.000 0.294 370 A C -0.975 176.486 177.584 -0.206 0.000 1.046 370 A CA -0.944 51.014 52.037 -0.132 0.000 0.684 370 A CB 0.160 19.105 19.000 -0.092 0.000 1.279 370 A HN 0.303 nan 8.150 nan 0.000 0.415 371 I N 1.964 122.382 120.570 -0.253 0.000 2.752 371 I HA 0.279 4.448 4.170 -0.001 0.000 0.286 371 I C 1.508 177.470 176.117 -0.258 0.000 1.180 371 I CA 2.193 63.275 61.300 -0.364 0.000 1.404 371 I CB 0.247 37.940 38.000 -0.512 0.000 1.389 371 I HN 1.487 nan 8.210 nan 0.000 0.549 372 G N 4.289 112.938 108.800 -0.251 0.000 2.213 372 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.226 372 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.226 372 G C 0.244 175.058 174.900 -0.145 0.000 0.992 372 G CA 0.068 45.066 45.100 -0.170 0.000 0.632 372 G HN 0.796 nan 8.290 nan 0.000 0.511 373 T N -0.922 113.541 114.554 -0.153 0.000 3.143 373 T HA 0.651 5.001 4.350 -0.001 0.000 0.312 373 T C -3.202 171.434 174.700 -0.106 0.000 0.986 373 T CA -1.414 60.624 62.100 -0.103 0.000 1.024 373 T CB 3.467 72.294 68.868 -0.067 0.000 1.030 373 T HN 0.065 nan 8.240 nan 0.000 0.448 374 P HA 0.188 nan 4.420 nan 0.000 0.274 374 P C 0.201 177.521 177.300 0.033 0.000 1.237 374 P CA -0.673 62.392 63.100 -0.058 0.000 0.793 374 P CB 0.502 32.177 31.700 -0.042 0.000 0.977 375 Y N 1.286 121.544 120.300 -0.070 0.000 2.145 375 Y HA -0.104 4.445 4.550 -0.001 0.000 0.286 375 Y C 0.621 176.504 175.900 -0.028 0.000 1.145 375 Y CA 1.727 59.802 58.100 -0.043 0.000 1.148 375 Y CB 0.144 38.588 38.460 -0.028 0.000 0.981 375 Y HN 0.377 nan 8.280 nan 0.000 0.507 376 E N -2.004 118.143 120.200 -0.089 0.000 2.440 376 E HA 0.265 4.614 4.350 -0.001 0.000 0.263 376 E C -0.212 176.350 176.600 -0.062 0.000 0.938 376 E CA -0.013 56.285 56.400 -0.170 0.000 0.831 376 E CB 1.362 30.960 29.700 -0.169 0.000 1.456 376 E HN 0.013 nan 8.360 nan 0.000 0.427 377 T N -0.952 113.566 114.554 -0.060 0.000 3.284 377 T HA 0.326 4.675 4.350 -0.001 0.000 0.249 377 T C 0.068 174.755 174.700 -0.022 0.000 0.944 377 T CA -0.495 61.586 62.100 -0.031 0.000 0.919 377 T CB -0.672 68.176 68.868 -0.034 0.000 1.089 377 T HN 0.536 nan 8.240 nan 0.000 0.576 378 R N -1.565 118.931 120.500 -0.007 0.000 2.832 378 R HA 0.668 5.008 4.340 -0.001 0.000 0.283 378 R C -1.280 175.043 176.300 0.039 0.000 0.998 378 R CA -1.096 55.009 56.100 0.008 0.000 0.843 378 R CB 0.131 30.429 30.300 -0.003 0.000 1.332 378 R HN 0.073 nan 8.270 nan 0.000 0.490 379 A N 1.066 123.916 122.820 0.050 0.000 2.327 379 A HA 0.602 4.921 4.320 -0.001 0.000 0.255 379 A C -0.447 177.186 177.584 0.081 0.000 1.099 379 A CA -0.163 51.921 52.037 0.079 0.000 0.801 379 A CB 0.404 19.448 19.000 0.073 0.000 1.062 379 A HN 0.590 nan 8.150 nan 0.000 0.496 380 S N -0.869 114.894 115.700 0.105 0.000 2.526 380 S HA 0.520 4.989 4.470 -0.001 0.000 0.293 380 S C -0.259 174.392 174.600 0.085 0.000 1.092 380 S CA -0.500 57.767 58.200 0.112 0.000 0.980 380 S CB 1.528 64.840 63.200 0.186 0.000 1.048 380 S HN 1.233 nan 8.310 nan 0.000 0.483 381 V N 1.007 120.962 119.914 0.068 0.000 2.655 381 V HA 0.602 4.721 4.120 -0.001 0.000 0.300 381 V C -0.291 175.835 176.094 0.053 0.000 1.044 381 V CA -0.270 62.060 62.300 0.051 0.000 1.095 381 V CB 0.228 32.075 31.823 0.039 0.000 0.952 381 V HN 0.564 nan 8.190 nan 0.000 0.485 382 V N 3.889 123.830 119.914 0.045 0.000 2.623 382 V HA 0.724 4.843 4.120 -0.001 0.000 0.304 382 V C 0.580 176.696 176.094 0.037 0.000 1.054 382 V CA -0.284 62.042 62.300 0.044 0.000 0.882 382 V CB 1.503 33.357 31.823 0.051 0.000 1.002 382 V HN 1.416 nan 8.190 nan 0.000 0.424 383 A N 3.600 126.441 122.820 0.036 0.000 2.561 383 A HA 0.162 4.481 4.320 -0.001 0.000 0.234 383 A C 1.258 178.864 177.584 0.036 0.000 1.055 383 A CA 0.084 52.141 52.037 0.033 0.000 0.756 383 A CB -0.040 18.981 19.000 0.034 0.000 0.986 383 A HN 0.899 nan 8.150 nan 0.000 0.505 384 N N 1.275 119.992 118.700 0.028 0.000 2.289 384 N HA -0.171 4.568 4.740 -0.001 0.000 0.184 384 N C 1.547 177.074 175.510 0.028 0.000 1.016 384 N CA 1.549 54.614 53.050 0.025 0.000 0.872 384 N CB -0.071 38.428 38.487 0.019 0.000 0.973 384 N HN 0.895 nan 8.380 nan 0.000 0.433 385 E N 0.944 121.164 120.200 0.034 0.000 2.107 385 E HA -0.135 4.214 4.350 -0.001 0.000 0.191 385 E C 0.492 177.122 176.600 0.051 0.000 0.982 385 E CA 0.901 57.323 56.400 0.036 0.000 0.809 385 E CB -0.280 29.444 29.700 0.040 0.000 0.756 385 E HN 0.209 nan 8.360 nan 0.000 0.459 386 D N 0.905 121.354 120.400 0.082 0.000 2.312 386 D HA 0.036 4.675 4.640 -0.001 0.000 0.211 386 D C 2.012 178.362 176.300 0.084 0.000 0.964 386 D CA 0.517 54.605 54.000 0.146 0.000 0.877 386 D CB 0.108 41.014 40.800 0.176 0.000 0.924 386 D HN 0.330 nan 8.370 nan 0.000 0.515 387 I N 0.379 120.977 120.570 0.046 0.000 2.703 387 I HA -0.072 4.098 4.170 -0.001 0.000 0.259 387 I C 2.264 178.380 176.117 -0.002 0.000 1.151 387 I CA 0.138 61.453 61.300 0.025 0.000 1.470 387 I CB 0.059 38.074 38.000 0.025 0.000 1.112 387 I HN -0.169 nan 8.210 nan 0.000 0.437 388 R N 1.095 121.593 120.500 -0.004 0.000 2.105 388 R HA -0.137 4.202 4.340 -0.001 0.000 0.239 388 R C 2.383 178.659 176.300 -0.041 0.000 1.135 388 R CA 1.707 57.798 56.100 -0.015 0.000 0.967 388 R CB -1.059 29.237 30.300 -0.006 0.000 0.861 388 R HN 0.428 nan 8.270 nan 0.000 0.442 389 V N 0.030 119.897 119.914 -0.077 0.000 2.220 389 V HA -0.191 3.929 4.120 -0.001 0.000 0.246 389 V C 2.406 178.436 176.094 -0.106 0.000 1.049 389 V CA 2.216 64.435 62.300 -0.135 0.000 1.003 389 V CB -1.486 30.146 31.823 -0.319 0.000 0.634 389 V HN 0.160 nan 8.190 nan 0.000 0.444 390 V N -1.600 118.258 119.914 -0.093 0.000 3.444 390 V HA 0.162 4.281 4.120 -0.001 0.000 0.271 390 V C 1.981 178.052 176.094 -0.039 0.000 1.188 390 V CA 1.319 63.585 62.300 -0.058 0.000 1.168 390 V CB -1.189 30.613 31.823 -0.035 0.000 0.810 390 V HN 0.535 nan 8.190 nan 0.000 0.500 391 L N 0.081 121.283 121.223 -0.036 0.000 2.627 391 L HA 0.445 4.785 4.340 -0.001 0.000 0.232 391 L C 2.095 178.950 176.870 -0.025 0.000 1.150 391 L CA 0.690 55.512 54.840 -0.030 0.000 0.917 391 L CB -0.268 41.776 42.059 -0.025 0.000 1.104 391 L HN 0.454 nan 8.230 nan 0.000 0.445 392 A N -1.233 121.576 122.820 -0.019 0.000 1.964 392 A HA 0.337 4.656 4.320 -0.001 0.000 0.198 392 A C -1.106 176.483 177.584 0.008 0.000 1.599 392 A CA -0.031 52.007 52.037 0.001 0.000 0.968 392 A CB -0.818 18.184 19.000 0.004 0.000 1.029 392 A HN 0.215 nan 8.150 nan 0.000 0.508 393 P HA 0.000 nan 4.420 nan 0.000 0.216 393 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 393 P CB 0.000 31.694 31.700 -0.010 0.000 0.726