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 3l5b_1_A DATA FIRST_RESID 58 DATA SEQUENCE GSFVEMVDNL RGKSGQGYYV EMTVGSPPQT LNILVDTGSS NFAVGAAPHP DATA SEQUENCE FLHRYYQRQL SSTYRDLRKG VYVPYXXXKW EGELGTDLVS IPHGPNVTVR DATA SEQUENCE ANIAAITESD KFFINGSNWE GILGLAYAEI ARPDDSLEPF FDSLVKQTHV DATA SEQUENCE PNLFSLQLcG AGFPLNQSEV LASVGGSMII GGIDHSLYTG SLWYTPIRRE DATA SEQUENCE WYYEVIIVRV EINGQDLKMD cKEYNYDKSI VDSGTTNLRL PKKVFEAAVK DATA SEQUENCE SIKAASSTEK FPDGFWLGEQ LVcWQAGTTP WNIFPVISLY LMGEVTNQSF DATA SEQUENCE RITILPQQYL RPVEDVATSQ DDcYKFAISQ SSTGTVMGAV IMEGFYVVFD DATA SEQUENCE RARKRIGFAV SAcHVHDEFR TAAVEGPFVT LDMEDcGYNI 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 58 G HA2 0.000 nan 3.960 nan 0.000 0.244 58 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 58 G C 0.000 174.925 174.900 0.042 0.000 0.946 58 G CA 0.000 45.144 45.100 0.074 0.000 0.502 59 S N 0.957 116.672 115.700 0.025 0.000 2.575 59 S HA 0.228 4.703 4.470 0.009 0.000 0.215 59 S C 0.247 174.563 174.600 -0.473 0.000 0.966 59 S CA 0.107 58.172 58.200 -0.225 0.000 0.911 59 S CB -0.116 62.886 63.200 -0.330 0.000 0.780 59 S HN 0.478 nan 8.310 nan 0.000 0.514 60 F N 0.362 120.335 119.950 0.037 0.000 2.739 60 F HA 0.335 4.867 4.527 0.009 0.000 0.345 60 F C 1.169 176.992 175.800 0.039 0.000 1.373 60 F CA -0.527 57.500 58.000 0.045 0.000 1.160 60 F CB -0.038 38.998 39.000 0.060 0.000 1.137 60 F HN -0.130 nan 8.300 nan 0.000 0.524 61 V N -0.057 119.923 119.914 0.109 0.000 2.453 61 V HA -0.315 3.810 4.120 0.009 0.000 0.252 61 V C 2.353 178.508 176.094 0.101 0.000 1.068 61 V CA 2.291 64.641 62.300 0.084 0.000 1.070 61 V CB -0.341 31.505 31.823 0.039 0.000 0.664 61 V HN 0.599 nan 8.190 nan 0.000 0.461 62 E N -0.514 119.761 120.200 0.124 0.000 2.268 62 E HA -0.144 4.212 4.350 0.009 0.000 0.195 62 E C 2.013 178.715 176.600 0.170 0.000 0.995 62 E CA 0.967 57.452 56.400 0.141 0.000 0.836 62 E CB 0.002 29.780 29.700 0.130 0.000 0.763 62 E HN 0.611 nan 8.360 nan 0.000 0.491 63 M N -0.056 119.648 119.600 0.173 0.000 2.367 63 M HA 0.133 4.619 4.480 0.009 0.000 0.256 63 M C 0.059 176.419 176.300 0.100 0.000 1.091 63 M CA -0.201 55.189 55.300 0.150 0.000 1.049 63 M CB 1.416 34.108 32.600 0.152 0.000 1.406 63 M HN -0.177 nan 8.290 nan 0.000 0.498 64 V N 2.813 122.781 119.914 0.091 0.000 2.673 64 V HA -0.068 4.057 4.120 0.009 0.000 0.303 64 V C 0.183 176.279 176.094 0.004 0.000 1.046 64 V CA 0.618 62.945 62.300 0.044 0.000 1.126 64 V CB 0.315 32.161 31.823 0.038 0.000 0.934 64 V HN 0.551 nan 8.190 nan 0.000 0.487 65 D N 2.692 123.083 120.400 -0.015 0.000 2.981 65 D HA -0.169 4.477 4.640 0.009 0.000 0.223 65 D C 0.849 177.108 176.300 -0.068 0.000 1.151 65 D CA 1.226 55.201 54.000 -0.041 0.000 0.827 65 D CB -1.202 39.571 40.800 -0.045 0.000 1.101 65 D HN 0.915 nan 8.370 nan 0.000 0.426 66 N N 0.111 118.785 118.700 -0.043 0.000 2.398 66 N HA -0.001 4.744 4.740 0.009 0.000 0.188 66 N C 0.396 175.881 175.510 -0.041 0.000 1.122 66 N CA 0.174 53.196 53.050 -0.048 0.000 0.866 66 N CB 0.168 38.684 38.487 0.048 0.000 0.970 66 N HN 0.345 nan 8.380 nan 0.000 0.462 67 L N 0.070 121.259 121.223 -0.057 0.000 2.334 67 L HA 0.556 4.901 4.340 0.009 0.000 0.272 67 L C 0.335 177.115 176.870 -0.150 0.000 1.020 67 L CA -0.898 53.889 54.840 -0.088 0.000 0.812 67 L CB 1.572 43.612 42.059 -0.031 0.000 1.264 67 L HN -0.071 nan 8.230 nan 0.000 0.439 68 R N 0.307 120.576 120.500 -0.385 0.000 2.808 68 R HA 0.832 5.177 4.340 0.009 0.000 0.272 68 R C -0.485 175.449 176.300 -0.609 0.000 0.995 68 R CA -0.552 55.258 56.100 -0.483 0.000 0.917 68 R CB 2.312 32.294 30.300 -0.531 0.000 1.217 68 R HN 0.864 nan 8.270 nan 0.000 0.471 69 G N 0.977 109.566 108.800 -0.352 0.000 2.298 69 G HA2 0.012 3.977 3.960 0.009 0.000 0.309 69 G HA3 0.012 3.977 3.960 0.009 0.000 0.309 69 G C -1.777 172.729 174.900 -0.656 0.000 1.279 69 G CA -0.514 44.350 45.100 -0.394 0.000 1.042 69 G HN 0.703 nan 8.290 nan 0.000 0.480 70 K N -2.288 117.568 120.400 -0.907 0.000 2.607 70 K HA 0.675 5.001 4.320 0.009 0.000 0.287 70 K C 1.250 177.549 176.600 -0.503 0.000 0.996 70 K CA 0.122 56.001 56.287 -0.681 0.000 0.876 70 K CB 1.134 33.491 32.500 -0.237 0.000 1.496 70 K HN 1.371 nan 8.250 nan 0.000 0.415 71 S N 0.186 115.835 115.700 -0.085 0.000 2.374 71 S HA -0.188 4.288 4.470 0.009 0.000 0.227 71 S C 1.897 176.519 174.600 0.036 0.000 1.037 71 S CA 1.579 59.832 58.200 0.090 0.000 1.024 71 S CB -1.041 62.247 63.200 0.146 0.000 0.861 71 S HN 0.827 nan 8.310 nan 0.000 0.456 72 G N 0.540 109.345 108.800 0.007 0.000 2.448 72 G HA2 -0.022 3.943 3.960 0.009 0.000 0.218 72 G HA3 -0.022 3.943 3.960 0.009 0.000 0.218 72 G C 1.456 176.377 174.900 0.035 0.000 1.135 72 G CA 0.539 45.653 45.100 0.023 0.000 0.784 72 G HN 0.650 nan 8.290 nan 0.000 0.543 73 Q N -0.684 119.129 119.800 0.022 0.000 2.217 73 Q HA 0.377 4.722 4.340 0.009 0.000 0.217 73 Q C 0.808 176.959 176.000 0.252 0.000 0.844 73 Q CA 0.186 56.055 55.803 0.109 0.000 0.957 73 Q CB 1.493 30.264 28.738 0.056 0.000 1.127 73 Q HN 0.451 nan 8.270 nan 0.000 0.503 74 G N 0.790 109.630 108.800 0.068 0.000 2.663 74 G HA2 -0.228 3.737 3.960 0.009 0.000 0.686 74 G HA3 -0.228 3.737 3.960 0.009 0.000 0.686 74 G C -1.361 173.478 174.900 -0.102 0.000 1.246 74 G CA -0.964 44.160 45.100 0.040 0.000 0.795 74 G HN 0.140 nan 8.290 nan 0.000 0.627 75 Y N 0.297 120.610 120.300 0.022 0.000 2.341 75 Y HA 0.665 5.220 4.550 0.008 0.000 0.337 75 Y C 0.703 176.583 175.900 -0.034 0.000 1.014 75 Y CA -0.212 57.864 58.100 -0.040 0.000 1.111 75 Y CB 1.684 40.099 38.460 -0.075 0.000 1.194 75 Y HN 0.795 nan 8.280 nan 0.000 0.462 76 Y N 0.383 120.735 120.300 0.088 0.000 2.570 76 Y HA 0.835 5.390 4.550 0.009 0.000 0.345 76 Y C -1.649 174.276 175.900 0.043 0.000 1.014 76 Y CA -1.740 56.370 58.100 0.018 0.000 1.063 76 Y CB 1.002 39.497 38.460 0.058 0.000 1.272 76 Y HN 0.415 nan 8.280 nan 0.000 0.477 77 V N 1.774 121.805 119.914 0.195 0.000 2.769 77 V HA 0.403 4.528 4.120 0.009 0.000 0.312 77 V C -0.745 175.456 176.094 0.178 0.000 1.061 77 V CA -0.855 61.518 62.300 0.122 0.000 0.931 77 V CB 1.797 33.632 31.823 0.020 0.000 1.010 77 V HN 0.993 nan 8.190 nan 0.000 0.433 78 E N 5.187 125.493 120.200 0.176 0.000 2.338 78 E HA 0.499 4.854 4.350 0.009 0.000 0.272 78 E C -0.847 175.790 176.600 0.060 0.000 1.029 78 E CA -0.249 56.241 56.400 0.150 0.000 0.872 78 E CB 0.926 30.739 29.700 0.188 0.000 1.015 78 E HN 0.687 nan 8.360 nan 0.000 0.417 79 M N 1.865 121.481 119.600 0.027 0.000 2.631 79 M HA 0.341 4.826 4.480 0.009 0.000 0.288 79 M C -0.777 175.520 176.300 -0.007 0.000 1.260 79 M CA -0.945 54.339 55.300 -0.027 0.000 0.842 79 M CB 2.525 35.074 32.600 -0.086 0.000 1.743 79 M HN 0.574 nan 8.290 nan 0.000 0.461 80 T N -0.435 114.110 114.554 -0.015 0.000 2.893 80 T HA 0.833 5.188 4.350 0.009 0.000 0.291 80 T C -0.742 173.958 174.700 -0.001 0.000 1.028 80 T CA -0.810 61.288 62.100 -0.005 0.000 0.995 80 T CB 1.649 70.516 68.868 -0.001 0.000 1.051 80 T HN 0.707 nan 8.240 nan 0.000 0.470 81 V N -1.209 118.689 119.914 -0.026 0.000 2.789 81 V HA 0.991 5.116 4.120 0.009 0.000 0.311 81 V C 0.423 176.524 176.094 0.012 0.000 1.073 81 V CA 0.112 62.372 62.300 -0.068 0.000 0.921 81 V CB 0.661 32.271 31.823 -0.355 0.000 1.009 81 V HN 2.058 nan 8.190 nan 0.000 0.426 82 G N 2.940 111.792 108.800 0.087 0.000 2.757 82 G HA2 0.135 4.100 3.960 0.009 0.000 0.638 82 G HA3 0.135 4.100 3.960 0.009 0.000 0.638 82 G C -0.399 174.569 174.900 0.114 0.000 1.344 82 G CA -0.282 44.920 45.100 0.170 0.000 0.855 82 G HN 1.813 nan 8.290 nan 0.000 0.537 83 S N 2.453 118.222 115.700 0.115 0.000 2.707 83 S HA 0.694 5.169 4.470 0.009 0.000 0.303 83 S C -2.067 172.574 174.600 0.068 0.000 1.132 83 S CA -0.445 57.802 58.200 0.078 0.000 1.046 83 S CB 2.773 66.016 63.200 0.072 0.000 1.004 83 S HN 0.829 nan 8.310 nan 0.000 0.483 84 P HA 0.243 nan 4.420 nan 0.000 0.272 84 P C -2.778 174.550 177.300 0.046 0.000 1.230 84 P CA -1.473 61.651 63.100 0.040 0.000 0.788 84 P CB -0.450 31.266 31.700 0.027 0.000 0.949 85 P HA 0.026 nan 4.420 nan 0.000 0.264 85 P C -0.686 176.630 177.300 0.027 0.000 1.193 85 P CA 0.596 63.716 63.100 0.033 0.000 0.763 85 P CB 0.447 32.160 31.700 0.020 0.000 0.810 86 Q N 1.772 121.590 119.800 0.032 0.000 2.347 86 Q HA 0.291 4.636 4.340 0.009 0.000 0.262 86 Q C -0.105 175.895 176.000 -0.000 0.000 0.980 86 Q CA -0.506 55.310 55.803 0.021 0.000 0.867 86 Q CB 1.273 30.047 28.738 0.060 0.000 1.242 86 Q HN 0.391 nan 8.270 nan 0.000 0.453 87 T N 3.850 118.401 114.554 -0.005 0.000 2.832 87 T HA 0.470 4.825 4.350 0.009 0.000 0.296 87 T C -0.212 174.478 174.700 -0.017 0.000 0.968 87 T CA -0.095 62.004 62.100 -0.002 0.000 1.107 87 T CB 0.253 69.128 68.868 0.012 0.000 0.916 87 T HN 0.335 nan 8.240 nan 0.000 0.517 88 L N 3.233 124.452 121.223 -0.007 0.000 2.434 88 L HA 0.478 4.823 4.340 0.009 0.000 0.260 88 L C -0.419 176.462 176.870 0.019 0.000 0.983 88 L CA -1.265 53.563 54.840 -0.020 0.000 0.820 88 L CB 2.098 44.142 42.059 -0.026 0.000 1.361 88 L HN 0.449 nan 8.230 nan 0.000 0.410 89 N N 2.987 121.685 118.700 -0.004 0.000 2.434 89 N HA 0.492 5.237 4.740 0.009 0.000 0.272 89 N C -0.988 174.566 175.510 0.073 0.000 1.040 89 N CA -0.303 52.764 53.050 0.028 0.000 0.956 89 N CB 1.869 40.229 38.487 -0.212 0.000 1.108 89 N HN 0.307 nan 8.380 nan 0.000 0.481 90 I N 2.687 123.335 120.570 0.130 0.000 2.418 90 I HA 0.197 4.372 4.170 0.009 0.000 0.287 90 I C 0.040 176.148 176.117 -0.015 0.000 1.008 90 I CA -0.939 60.403 61.300 0.070 0.000 1.104 90 I CB 1.446 39.482 38.000 0.060 0.000 1.264 90 I HN 0.272 nan 8.210 nan 0.000 0.438 91 L N 7.965 129.020 121.223 -0.280 0.000 2.559 91 L HA 0.091 4.436 4.340 0.009 0.000 0.274 91 L C -0.115 176.586 176.870 -0.281 0.000 1.205 91 L CA 0.506 55.036 54.840 -0.517 0.000 0.907 91 L CB 0.536 41.848 42.059 -1.244 0.000 1.153 91 L HN 0.330 nan 8.230 nan 0.000 0.490 92 V N 5.395 125.203 119.914 -0.176 0.000 2.405 92 V HA 0.210 4.335 4.120 0.009 0.000 0.264 92 V C -0.187 175.812 176.094 -0.158 0.000 1.048 92 V CA -0.277 61.922 62.300 -0.167 0.000 0.966 92 V CB 0.777 32.525 31.823 -0.126 0.000 1.015 92 V HN 0.785 nan 8.190 nan 0.000 0.477 93 D N 3.385 123.687 120.400 -0.165 0.000 2.440 93 D HA 0.226 4.872 4.640 0.009 0.000 0.252 93 D C 1.104 177.360 176.300 -0.073 0.000 1.180 93 D CA -0.237 53.702 54.000 -0.101 0.000 0.894 93 D CB 1.761 42.513 40.800 -0.081 0.000 1.111 93 D HN 0.574 nan 8.370 nan 0.000 0.544 94 T N -0.124 114.397 114.554 -0.056 0.000 3.160 94 T HA 0.142 4.498 4.350 0.009 0.000 0.257 94 T C 1.470 176.285 174.700 0.191 0.000 1.147 94 T CA 0.289 62.403 62.100 0.024 0.000 1.064 94 T CB 0.183 68.975 68.868 -0.126 0.000 0.949 94 T HN 0.299 nan 8.240 nan 0.000 0.526 95 G N 0.846 109.727 108.800 0.134 0.000 3.233 95 G HA2 0.447 4.412 3.960 0.009 0.000 0.234 95 G HA3 0.447 4.412 3.960 0.009 0.000 0.234 95 G C 0.261 175.256 174.900 0.158 0.000 1.137 95 G CA 0.078 45.296 45.100 0.197 0.000 0.763 95 G HN 0.750 nan 8.290 nan 0.000 0.549 96 S N -2.004 113.740 115.700 0.073 0.000 2.671 96 S HA 0.647 5.123 4.470 0.009 0.000 0.277 96 S C -0.049 174.559 174.600 0.013 0.000 1.165 96 S CA -0.366 57.860 58.200 0.043 0.000 0.822 96 S CB 1.840 65.103 63.200 0.105 0.000 1.150 96 S HN -0.087 nan 8.310 nan 0.000 0.479 97 S N 0.199 115.917 115.700 0.031 0.000 2.780 97 S HA 0.376 4.851 4.470 0.009 0.000 0.248 97 S C -0.566 174.101 174.600 0.112 0.000 1.036 97 S CA -0.436 57.790 58.200 0.042 0.000 1.061 97 S CB -0.347 62.858 63.200 0.009 0.000 1.037 97 S HN 0.688 nan 8.310 nan 0.000 0.584 98 N N 1.216 120.012 118.700 0.160 0.000 2.405 98 N HA 0.446 5.191 4.740 0.009 0.000 0.299 98 N C -1.269 174.382 175.510 0.234 0.000 1.075 98 N CA -0.444 52.739 53.050 0.221 0.000 0.884 98 N CB 1.055 39.732 38.487 0.316 0.000 1.194 98 N HN 0.270 nan 8.380 nan 0.000 0.491 99 F N 1.869 121.848 119.950 0.049 0.000 2.371 99 F HA 0.649 5.182 4.527 0.009 0.000 0.363 99 F C -0.517 175.242 175.800 -0.069 0.000 1.122 99 F CA -0.731 57.251 58.000 -0.031 0.000 1.129 99 F CB 0.333 39.329 39.000 -0.007 0.000 1.173 99 F HN 0.457 nan 8.300 nan 0.000 0.489 100 A N 6.454 129.083 122.820 -0.317 0.000 2.398 100 A HA 0.696 5.021 4.320 0.009 0.000 0.301 100 A C -1.427 175.867 177.584 -0.484 0.000 1.041 100 A CA -0.557 51.143 52.037 -0.562 0.000 0.711 100 A CB 1.517 19.900 19.000 -1.030 0.000 1.240 100 A HN 0.889 nan 8.150 nan 0.000 0.420 101 V N 0.082 119.750 119.914 -0.409 0.000 2.823 101 V HA 0.932 5.058 4.120 0.009 0.000 0.312 101 V C 0.444 176.548 176.094 0.016 0.000 1.072 101 V CA -0.252 61.943 62.300 -0.175 0.000 0.937 101 V CB 1.283 32.933 31.823 -0.289 0.000 1.013 101 V HN 1.615 nan 8.190 nan 0.000 0.430 102 G N 1.846 110.734 108.800 0.147 0.000 2.305 102 G HA2 0.497 4.462 3.960 0.009 0.000 0.243 102 G HA3 0.497 4.462 3.960 0.009 0.000 0.243 102 G C 0.525 175.483 174.900 0.097 0.000 1.288 102 G CA 0.186 45.348 45.100 0.103 0.000 0.901 102 G HN 1.964 nan 8.290 nan 0.000 0.516 103 A N 1.344 124.185 122.820 0.035 0.000 2.624 103 A HA 0.786 5.111 4.320 0.009 0.000 0.287 103 A C 0.659 178.101 177.584 -0.236 0.000 1.087 103 A CA 0.764 52.824 52.037 0.037 0.000 0.964 103 A CB 0.135 19.145 19.000 0.016 0.000 1.231 103 A HN 1.952 nan 8.150 nan 0.000 0.551 104 A N -0.239 122.229 122.820 -0.587 0.000 2.604 104 A HA 0.714 5.039 4.320 0.009 0.000 0.295 104 A C -3.267 173.737 177.584 -0.967 0.000 1.067 104 A CA -1.297 50.212 52.037 -0.880 0.000 0.683 104 A CB 0.343 19.136 19.000 -0.344 0.000 1.281 104 A HN -0.002 nan 8.150 nan 0.000 0.407 105 P HA 0.129 nan 4.420 nan 0.000 0.263 105 P C -0.839 176.379 177.300 -0.138 0.000 1.168 105 P CA 1.022 63.923 63.100 -0.332 0.000 0.759 105 P CB 0.079 31.687 31.700 -0.154 0.000 0.782 106 H N 3.775 122.748 119.070 -0.161 0.000 3.029 106 H HA 0.218 4.778 4.556 0.008 0.000 0.358 106 H C -2.225 173.037 175.328 -0.110 0.000 1.129 106 H CA -1.887 54.074 56.048 -0.144 0.000 1.230 106 H CB 1.888 31.552 29.762 -0.162 0.000 1.827 106 H HN 0.152 nan 8.280 nan 0.000 0.530 107 P HA -0.092 nan 4.420 nan 0.000 0.217 107 P C 0.775 178.256 177.300 0.301 0.000 1.148 107 P CA 1.537 64.547 63.100 -0.150 0.000 0.834 107 P CB -0.004 31.402 31.700 -0.490 0.000 0.783 108 F N -2.346 117.826 119.950 0.370 0.000 2.693 108 F HA 0.201 4.734 4.527 0.009 0.000 0.303 108 F C 0.715 176.493 175.800 -0.036 0.000 1.097 108 F CA -0.624 57.467 58.000 0.151 0.000 1.330 108 F CB 0.265 39.343 39.000 0.129 0.000 1.067 108 F HN -0.213 nan 8.300 nan 0.000 0.565 109 L N 1.316 122.614 121.223 0.125 0.000 2.333 109 L HA 0.263 4.608 4.340 0.009 0.000 0.280 109 L C 0.983 177.873 176.870 0.034 0.000 1.004 109 L CA -0.663 54.124 54.840 -0.089 0.000 0.820 109 L CB 1.234 43.127 42.059 -0.277 0.000 1.247 109 L HN 0.165 nan 8.230 nan 0.000 0.416 110 H N 2.731 121.782 119.070 -0.031 0.000 2.586 110 H HA 0.278 4.839 4.556 0.010 0.000 0.273 110 H C -0.148 175.161 175.328 -0.032 0.000 0.997 110 H CA -0.494 55.546 56.048 -0.013 0.000 1.177 110 H CB 0.553 30.299 29.762 -0.027 0.000 1.471 110 H HN 0.667 nan 8.280 nan 0.000 0.538 111 R N -0.236 120.093 120.500 -0.285 0.000 2.690 111 R HA 0.424 4.769 4.340 0.009 0.000 0.269 111 R C -2.100 174.110 176.300 -0.150 0.000 1.037 111 R CA -0.989 54.949 56.100 -0.270 0.000 0.877 111 R CB 1.341 31.460 30.300 -0.301 0.000 1.255 111 R HN 0.096 nan 8.270 nan 0.000 0.467 112 Y N -1.458 118.766 120.300 -0.127 0.000 2.656 112 Y HA 0.461 5.015 4.550 0.007 0.000 0.334 112 Y C -1.682 174.223 175.900 0.007 0.000 1.179 112 Y CA -1.734 56.312 58.100 -0.091 0.000 1.050 112 Y CB 0.551 38.946 38.460 -0.109 0.000 1.308 112 Y HN 0.605 nan 8.280 nan 0.000 0.456 113 Y N 3.043 123.394 120.300 0.085 0.000 2.569 113 Y HA 0.284 4.840 4.550 0.010 0.000 0.332 113 Y C -0.476 175.464 175.900 0.067 0.000 1.120 113 Y CA -0.412 57.694 58.100 0.009 0.000 1.416 113 Y CB 0.696 39.136 38.460 -0.034 0.000 1.210 113 Y HN 0.698 nan 8.280 nan 0.000 0.528 114 Q N 7.391 127.137 119.800 -0.091 0.000 2.462 114 Q HA 0.277 4.623 4.340 0.009 0.000 0.247 114 Q C 0.865 176.598 176.000 -0.446 0.000 1.044 114 Q CA -0.474 55.200 55.803 -0.216 0.000 0.803 114 Q CB 1.039 29.698 28.738 -0.132 0.000 1.190 114 Q HN 0.800 nan 8.270 nan 0.000 0.507 115 R N 1.089 121.115 120.500 -0.790 0.000 2.127 115 R HA -0.190 4.155 4.340 0.009 0.000 0.238 115 R C 2.036 178.049 176.300 -0.477 0.000 1.134 115 R CA 1.346 56.877 56.100 -0.948 0.000 0.975 115 R CB 0.082 29.510 30.300 -1.453 0.000 0.865 115 R HN 0.588 nan 8.270 nan 0.000 0.447 116 Q N 1.002 120.621 119.800 -0.301 0.000 2.437 116 Q HA -0.113 4.232 4.340 0.009 0.000 0.210 116 Q C 1.441 177.400 176.000 -0.069 0.000 0.972 116 Q CA 1.339 57.063 55.803 -0.132 0.000 0.903 116 Q CB -0.013 28.671 28.738 -0.091 0.000 0.967 116 Q HN 0.438 nan 8.270 nan 0.000 0.486 117 L N 0.734 121.907 121.223 -0.082 0.000 2.607 117 L HA 0.245 4.590 4.340 0.009 0.000 0.228 117 L C 0.816 177.697 176.870 0.018 0.000 1.123 117 L CA -0.203 54.621 54.840 -0.027 0.000 0.890 117 L CB 0.482 42.520 42.059 -0.034 0.000 1.103 117 L HN -0.015 nan 8.230 nan 0.000 0.468 118 S N -0.454 115.269 115.700 0.038 0.000 2.422 118 S HA 0.175 4.650 4.470 0.009 0.000 0.308 118 S C 1.228 175.911 174.600 0.137 0.000 1.097 118 S CA -0.444 57.828 58.200 0.119 0.000 1.099 118 S CB 1.239 64.572 63.200 0.221 0.000 0.976 118 S HN 0.310 nan 8.310 nan 0.000 0.471 119 S N 3.004 118.768 115.700 0.106 0.000 2.481 119 S HA -0.087 4.389 4.470 0.009 0.000 0.231 119 S C 1.453 176.115 174.600 0.104 0.000 0.996 119 S CA 1.104 59.359 58.200 0.092 0.000 0.942 119 S CB -0.701 62.536 63.200 0.062 0.000 0.768 119 S HN 0.852 nan 8.310 nan 0.000 0.520 120 T N -2.359 112.272 114.554 0.128 0.000 3.086 120 T HA 0.217 4.572 4.350 0.009 0.000 0.250 120 T C 0.245 175.035 174.700 0.149 0.000 1.074 120 T CA -0.620 61.549 62.100 0.115 0.000 0.988 120 T CB -0.727 68.201 68.868 0.100 0.000 0.988 120 T HN 0.401 nan 8.240 nan 0.000 0.530 121 Y N 3.371 123.725 120.300 0.089 0.000 2.620 121 Y HA 0.352 4.906 4.550 0.006 0.000 0.330 121 Y C 0.109 176.050 175.900 0.069 0.000 1.186 121 Y CA -1.002 57.159 58.100 0.101 0.000 1.467 121 Y CB 0.311 38.813 38.460 0.070 0.000 1.262 121 Y HN 0.093 nan 8.280 nan 0.000 0.550 122 R N 4.838 124.883 120.500 -0.759 0.000 2.476 122 R HA 0.182 4.527 4.340 0.009 0.000 0.305 122 R C -1.515 174.274 176.300 -0.852 0.000 0.965 122 R CA -1.037 54.670 56.100 -0.655 0.000 0.867 122 R CB 1.193 31.346 30.300 -0.245 0.000 1.176 122 R HN 0.627 nan 8.270 nan 0.000 0.447 123 D N 3.289 123.267 120.400 -0.704 0.000 2.312 123 D HA 0.077 4.722 4.640 0.009 0.000 0.252 123 D C 0.640 176.880 176.300 -0.101 0.000 1.150 123 D CA -0.179 53.650 54.000 -0.284 0.000 0.870 123 D CB 1.142 41.914 40.800 -0.048 0.000 1.153 123 D HN 0.486 nan 8.370 nan 0.000 0.457 124 L N 3.552 124.767 121.223 -0.014 0.000 2.591 124 L HA 0.186 4.531 4.340 0.009 0.000 0.228 124 L C 0.969 177.855 176.870 0.027 0.000 1.133 124 L CA -0.116 54.731 54.840 0.011 0.000 0.880 124 L CB -0.224 41.858 42.059 0.038 0.000 1.033 124 L HN 0.498 nan 8.230 nan 0.000 0.450 125 R N 0.589 121.112 120.500 0.040 0.000 3.416 125 R HA -0.192 4.154 4.340 0.009 0.000 0.263 125 R C -0.001 176.324 176.300 0.042 0.000 1.053 125 R CA 0.693 56.817 56.100 0.041 0.000 0.705 125 R CB -1.605 28.709 30.300 0.025 0.000 1.124 125 R HN 0.274 nan 8.270 nan 0.000 0.444 126 K N 0.028 120.462 120.400 0.056 0.000 2.525 126 K HA 0.481 4.806 4.320 0.009 0.000 0.254 126 K C -0.187 176.455 176.600 0.070 0.000 0.934 126 K CA -0.119 56.201 56.287 0.054 0.000 0.802 126 K CB 1.989 34.519 32.500 0.051 0.000 1.295 126 K HN 0.131 nan 8.250 nan 0.000 0.433 127 G N 1.003 109.839 108.800 0.061 0.000 2.502 127 G HA2 0.581 4.546 3.960 0.009 0.000 0.305 127 G HA3 0.581 4.546 3.960 0.009 0.000 0.305 127 G C -1.322 173.625 174.900 0.078 0.000 1.190 127 G CA -0.554 44.591 45.100 0.074 0.000 0.933 127 G HN 0.373 nan 8.290 nan 0.000 0.503 128 V N 0.137 120.108 119.914 0.094 0.000 2.777 128 V HA 0.626 4.751 4.120 0.009 0.000 0.306 128 V C -2.085 174.010 176.094 0.002 0.000 1.112 128 V CA -0.938 61.393 62.300 0.051 0.000 0.917 128 V CB 1.751 33.626 31.823 0.087 0.000 1.018 128 V HN 0.776 nan 8.190 nan 0.000 0.426 129 Y N 5.820 125.985 120.300 -0.224 0.000 2.331 129 Y HA 0.762 5.316 4.550 0.008 0.000 0.334 129 Y C -0.900 174.720 175.900 -0.466 0.000 0.960 129 Y CA -0.858 57.060 58.100 -0.303 0.000 1.130 129 Y CB 2.030 40.386 38.460 -0.173 0.000 1.164 129 Y HN 0.432 nan 8.280 nan 0.000 0.458 130 V N 9.446 128.622 119.914 -1.231 0.000 2.357 130 V HA 0.385 4.510 4.120 0.009 0.000 0.281 130 V C -2.511 172.932 176.094 -1.084 0.000 1.015 130 V CA -1.518 60.058 62.300 -1.206 0.000 0.827 130 V CB 1.391 32.222 31.823 -1.654 0.000 1.018 130 V HN 0.669 nan 8.190 nan 0.000 0.432 131 P HA 0.488 nan 4.420 nan 0.000 0.297 131 P C -0.695 176.437 177.300 -0.279 0.000 1.319 131 P CA 0.144 62.916 63.100 -0.546 0.000 0.810 131 P CB 1.109 32.531 31.700 -0.462 0.000 0.947 137 W N 1.186 122.263 121.300 -0.372 0.000 3.032 137 W HA 0.692 5.355 4.660 0.005 0.000 0.335 137 W C -1.591 174.792 176.519 -0.227 0.000 1.154 137 W CA -0.541 56.570 57.345 -0.391 0.000 1.204 137 W CB 1.519 30.483 29.460 -0.827 0.000 1.416 137 W HN 0.891 nan 8.180 nan 0.000 0.521 138 E N 1.286 121.638 120.200 0.254 0.000 2.266 138 E HA 0.675 5.031 4.350 0.009 0.000 0.268 138 E C -0.680 176.127 176.600 0.344 0.000 0.879 138 E CA -0.553 55.986 56.400 0.232 0.000 0.762 138 E CB 2.373 32.208 29.700 0.226 0.000 1.199 138 E HN 0.792 nan 8.360 nan 0.000 0.422 139 G N 2.310 111.305 108.800 0.325 0.000 2.721 139 G HA2 0.376 4.342 3.960 0.009 0.000 0.296 139 G HA3 0.376 4.342 3.960 0.009 0.000 0.296 139 G C -1.405 173.610 174.900 0.193 0.000 1.383 139 G CA -0.696 44.568 45.100 0.274 0.000 0.788 139 G HN 0.502 nan 8.290 nan 0.000 0.500 140 E N 0.021 120.315 120.200 0.156 0.000 2.176 140 E HA 0.440 4.795 4.350 0.009 0.000 0.267 140 E C -0.500 176.197 176.600 0.161 0.000 0.893 140 E CA -0.502 55.980 56.400 0.136 0.000 0.761 140 E CB 2.500 32.263 29.700 0.106 0.000 1.133 140 E HN 0.258 nan 8.360 nan 0.000 0.409 141 L N 2.301 123.616 121.223 0.153 0.000 2.371 141 L HA 0.633 4.978 4.340 0.009 0.000 0.272 141 L C 0.708 177.678 176.870 0.168 0.000 1.124 141 L CA -0.094 54.840 54.840 0.156 0.000 0.816 141 L CB 0.845 42.980 42.059 0.126 0.000 1.129 141 L HN 0.694 nan 8.230 nan 0.000 0.448 142 G N 0.651 109.563 108.800 0.187 0.000 2.548 142 G HA2 0.614 4.579 3.960 0.009 0.000 0.301 142 G HA3 0.614 4.579 3.960 0.009 0.000 0.301 142 G C -1.242 173.752 174.900 0.155 0.000 1.349 142 G CA -0.108 45.090 45.100 0.164 0.000 0.792 142 G HN 0.583 nan 8.290 nan 0.000 0.481 143 T N -2.148 112.465 114.554 0.099 0.000 2.906 143 T HA 0.778 5.133 4.350 0.009 0.000 0.295 143 T C -1.447 173.354 174.700 0.169 0.000 1.075 143 T CA -0.584 61.592 62.100 0.127 0.000 1.005 143 T CB 2.932 71.840 68.868 0.066 0.000 1.136 143 T HN 0.763 nan 8.240 nan 0.000 0.498 144 D N -0.354 120.155 120.400 0.183 0.000 2.725 144 D HA 0.303 4.948 4.640 0.009 0.000 0.292 144 D C -1.217 175.174 176.300 0.151 0.000 1.288 144 D CA -0.679 53.440 54.000 0.198 0.000 0.784 144 D CB 1.429 42.422 40.800 0.320 0.000 1.308 144 D HN 0.703 nan 8.370 nan 0.000 0.429 145 L N 1.018 122.319 121.223 0.129 0.000 2.331 145 L HA 0.531 4.876 4.340 0.009 0.000 0.278 145 L C -0.155 176.778 176.870 0.105 0.000 1.106 145 L CA -0.631 54.270 54.840 0.101 0.000 0.824 145 L CB 1.187 43.292 42.059 0.076 0.000 1.142 145 L HN 0.094 nan 8.230 nan 0.000 0.443 146 V N 2.139 122.125 119.914 0.120 0.000 2.735 146 V HA 0.593 4.719 4.120 0.009 0.000 0.310 146 V C -0.215 175.935 176.094 0.093 0.000 1.061 146 V CA -0.424 61.946 62.300 0.117 0.000 0.913 146 V CB 2.063 33.997 31.823 0.185 0.000 1.005 146 V HN 0.844 nan 8.190 nan 0.000 0.428 147 S N 3.529 119.251 115.700 0.035 0.000 2.627 147 S HA 0.744 5.220 4.470 0.009 0.000 0.283 147 S C -0.871 173.715 174.600 -0.023 0.000 1.127 147 S CA -0.589 57.624 58.200 0.023 0.000 0.863 147 S CB 2.033 65.240 63.200 0.010 0.000 1.121 147 S HN 0.555 nan 8.310 nan 0.000 0.479 148 I N 2.412 122.973 120.570 -0.015 0.000 2.466 148 I HA 0.279 4.454 4.170 0.009 0.000 0.279 148 I C -2.099 173.991 176.117 -0.045 0.000 1.033 148 I CA -2.166 59.114 61.300 -0.034 0.000 1.123 148 I CB 1.946 39.937 38.000 -0.015 0.000 1.237 148 I HN 0.378 nan 8.210 nan 0.000 0.460 149 P HA -0.198 nan 4.420 nan 0.000 0.217 149 P C 0.432 177.517 177.300 -0.358 0.000 1.162 149 P CA 1.574 64.525 63.100 -0.250 0.000 0.901 149 P CB 0.068 31.578 31.700 -0.317 0.000 0.793 150 H N -1.009 118.080 119.070 0.032 0.000 2.498 150 H HA 0.522 5.083 4.556 0.009 0.000 0.239 150 H C 0.931 176.286 175.328 0.046 0.000 1.586 150 H CA 0.136 56.208 56.048 0.040 0.000 1.164 150 H CB -0.330 29.454 29.762 0.037 0.000 1.597 150 H HN 0.138 nan 8.280 nan 0.000 0.516 151 G N 1.071 109.922 108.800 0.083 0.000 2.846 151 G HA2 0.233 4.199 3.960 0.009 0.000 0.299 151 G HA3 0.233 4.199 3.960 0.009 0.000 0.299 151 G C -2.799 172.152 174.900 0.085 0.000 1.242 151 G CA -1.095 44.059 45.100 0.090 0.000 0.800 151 G HN -0.018 nan 8.290 nan 0.000 0.538 152 P HA 0.101 nan 4.420 nan 0.000 0.268 152 P C -0.710 176.620 177.300 0.049 0.000 1.205 152 P CA -0.134 63.013 63.100 0.078 0.000 0.771 152 P CB 0.724 32.462 31.700 0.064 0.000 0.858 153 N N 2.059 120.787 118.700 0.047 0.000 3.178 153 N HA 0.177 4.922 4.740 0.009 0.000 0.300 153 N C 0.069 175.593 175.510 0.024 0.000 1.242 153 N CA 0.087 53.154 53.050 0.028 0.000 1.192 153 N CB -0.134 38.368 38.487 0.026 0.000 1.463 153 N HN 0.312 nan 8.380 nan 0.000 0.539 154 V N -2.193 117.733 119.914 0.019 0.000 3.114 154 V HA 0.676 4.801 4.120 0.009 0.000 0.308 154 V C -0.170 175.931 176.094 0.011 0.000 1.168 154 V CA -0.686 61.621 62.300 0.012 0.000 1.015 154 V CB 2.242 34.063 31.823 -0.002 0.000 1.050 154 V HN 0.040 nan 8.190 nan 0.000 0.433 155 T N 2.435 116.993 114.554 0.007 0.000 2.841 155 T HA 0.755 5.110 4.350 0.009 0.000 0.285 155 T C -0.471 174.231 174.700 0.003 0.000 0.991 155 T CA -0.301 61.810 62.100 0.018 0.000 0.966 155 T CB 1.382 70.264 68.868 0.022 0.000 0.962 155 T HN 1.559 nan 8.240 nan 0.000 0.438 156 V N 1.354 121.276 119.914 0.013 0.000 2.914 156 V HA 0.739 4.864 4.120 0.009 0.000 0.314 156 V C -0.377 175.730 176.094 0.022 0.000 1.084 156 V CA -1.545 60.740 62.300 -0.025 0.000 0.963 156 V CB 1.969 33.711 31.823 -0.135 0.000 1.025 156 V HN 0.833 nan 8.190 nan 0.000 0.432 157 R N 2.065 122.567 120.500 0.004 0.000 2.202 157 R HA 0.782 5.127 4.340 0.009 0.000 0.334 157 R C -0.302 176.026 176.300 0.047 0.000 1.036 157 R CA 0.348 56.473 56.100 0.041 0.000 0.878 157 R CB 0.828 31.144 30.300 0.027 0.000 1.067 157 R HN 1.253 nan 8.270 nan 0.000 0.457 158 A N 4.119 127.014 122.820 0.125 0.000 2.469 158 A HA 0.433 4.758 4.320 0.009 0.000 0.299 158 A C -1.061 176.658 177.584 0.224 0.000 1.098 158 A CA -1.083 51.060 52.037 0.176 0.000 0.737 158 A CB 1.322 20.514 19.000 0.320 0.000 1.312 158 A HN 0.784 nan 8.150 nan 0.000 0.414 159 N N 0.458 119.290 118.700 0.220 0.000 2.492 159 N HA 0.361 5.106 4.740 0.009 0.000 0.262 159 N C -0.898 174.777 175.510 0.274 0.000 1.202 159 N CA 0.663 53.839 53.050 0.210 0.000 0.926 159 N CB 0.655 39.246 38.487 0.174 0.000 1.078 159 N HN 0.515 nan 8.380 nan 0.000 0.454 160 I N 0.870 121.549 120.570 0.181 0.000 2.512 160 I HA 0.285 4.460 4.170 0.009 0.000 0.287 160 I C -0.373 175.774 176.117 0.051 0.000 1.069 160 I CA -0.968 60.348 61.300 0.027 0.000 1.056 160 I CB 1.915 39.886 38.000 -0.047 0.000 1.229 160 I HN 0.375 nan 8.210 nan 0.000 0.429 161 A N 5.136 127.936 122.820 -0.033 0.000 2.279 161 A HA 0.751 5.077 4.320 0.009 0.000 0.306 161 A C 0.273 177.835 177.584 -0.037 0.000 1.300 161 A CA -0.399 51.665 52.037 0.045 0.000 0.925 161 A CB 0.469 19.544 19.000 0.124 0.000 1.152 161 A HN 0.799 nan 8.150 nan 0.000 0.544 162 A N 4.106 126.974 122.820 0.080 0.000 2.343 162 A HA 0.529 4.854 4.320 0.009 0.000 0.305 162 A C 0.124 177.740 177.584 0.053 0.000 1.308 162 A CA -0.326 51.761 52.037 0.082 0.000 0.949 162 A CB -0.424 18.627 19.000 0.085 0.000 1.148 162 A HN 0.770 nan 8.150 nan 0.000 0.545 163 I N 3.521 124.094 120.570 0.005 0.000 2.505 163 I HA 0.049 4.224 4.170 0.009 0.000 0.287 163 I C 1.482 177.650 176.117 0.084 0.000 1.104 163 I CA 0.343 61.674 61.300 0.053 0.000 1.387 163 I CB 0.938 38.938 38.000 -0.001 0.000 1.404 163 I HN 0.831 nan 8.210 nan 0.000 0.528 164 T N 0.886 115.499 114.554 0.099 0.000 3.001 164 T HA 0.206 4.562 4.350 0.009 0.000 0.251 164 T C 0.297 175.044 174.700 0.079 0.000 1.040 164 T CA -0.208 61.923 62.100 0.051 0.000 0.985 164 T CB 0.299 69.188 68.868 0.034 0.000 1.011 164 T HN 0.566 nan 8.240 nan 0.000 0.509 165 E N 1.090 121.371 120.200 0.135 0.000 2.321 165 E HA 0.545 4.901 4.350 0.009 0.000 0.281 165 E C -1.473 175.236 176.600 0.181 0.000 0.910 165 E CA -0.473 56.012 56.400 0.142 0.000 0.770 165 E CB 1.889 31.653 29.700 0.107 0.000 1.225 165 E HN 0.304 nan 8.360 nan 0.000 0.417 166 S N 2.820 118.641 115.700 0.202 0.000 2.550 166 S HA 0.661 5.136 4.470 0.009 0.000 0.270 166 S C -1.608 173.106 174.600 0.190 0.000 1.145 166 S CA -1.059 57.251 58.200 0.183 0.000 0.852 166 S CB 1.754 65.040 63.200 0.143 0.000 1.119 166 S HN 0.405 nan 8.310 nan 0.000 0.465 167 D N 0.545 121.040 120.400 0.159 0.000 2.620 167 D HA 0.403 5.048 4.640 0.009 0.000 0.252 167 D C -0.629 175.770 176.300 0.165 0.000 1.207 167 D CA -0.412 53.675 54.000 0.146 0.000 0.884 167 D CB 0.898 41.760 40.800 0.104 0.000 1.262 167 D HN 0.732 nan 8.370 nan 0.000 0.552 168 K N 2.066 122.573 120.400 0.178 0.000 3.088 168 K HA -0.256 4.069 4.320 0.009 0.000 0.273 168 K C 0.230 176.951 176.600 0.202 0.000 1.111 168 K CA 0.612 57.006 56.287 0.178 0.000 0.803 168 K CB -1.410 31.172 32.500 0.138 0.000 1.226 168 K HN 0.421 nan 8.250 nan 0.000 0.485 169 F N 0.282 120.225 119.950 -0.013 0.000 2.289 169 F HA 0.248 4.781 4.527 0.011 0.000 0.280 169 F C 0.634 176.318 175.800 -0.194 0.000 1.045 169 F CA 0.070 57.993 58.000 -0.128 0.000 1.236 169 F CB 0.330 39.139 39.000 -0.318 0.000 1.116 169 F HN -0.050 nan 8.300 nan 0.000 0.550 170 F N 2.718 122.611 119.950 -0.095 0.000 2.506 170 F HA 0.219 4.750 4.527 0.007 0.000 0.371 170 F C 0.126 175.832 175.800 -0.157 0.000 1.078 170 F CA -0.178 57.577 58.000 -0.408 0.000 1.195 170 F CB 0.050 38.739 39.000 -0.519 0.000 1.099 170 F HN -0.216 nan 8.300 nan 0.000 0.548 171 I N 3.751 124.128 120.570 -0.321 0.000 2.325 171 I HA 0.051 4.226 4.170 0.009 0.000 0.291 171 I C 0.439 176.318 176.117 -0.396 0.000 1.019 171 I CA -0.392 60.757 61.300 -0.251 0.000 1.302 171 I CB 0.755 38.568 38.000 -0.312 0.000 1.401 171 I HN 0.625 nan 8.210 nan 0.000 0.485 172 N N 5.365 123.637 118.700 -0.713 0.000 2.414 172 N HA 0.009 4.755 4.740 0.009 0.000 0.268 172 N C 1.020 176.230 175.510 -0.500 0.000 1.286 172 N CA 0.884 53.304 53.050 -1.050 0.000 0.896 172 N CB 0.355 37.898 38.487 -1.573 0.000 1.093 172 N HN 1.002 nan 8.380 nan 0.000 0.480 173 G N 1.883 110.467 108.800 -0.359 0.000 2.176 173 G HA2 -0.331 3.635 3.960 0.009 0.000 0.253 173 G HA3 -0.331 3.635 3.960 0.009 0.000 0.253 173 G C 0.860 175.641 174.900 -0.199 0.000 0.979 173 G CA 0.487 45.450 45.100 -0.229 0.000 0.641 173 G HN 0.757 nan 8.290 nan 0.000 0.530 174 S N -0.054 115.462 115.700 -0.307 0.000 2.436 174 S HA 0.050 4.525 4.470 0.009 0.000 0.228 174 S C 1.371 175.833 174.600 -0.230 0.000 1.014 174 S CA 1.310 59.336 58.200 -0.290 0.000 0.950 174 S CB -0.169 62.622 63.200 -0.683 0.000 0.784 174 S HN 1.698 nan 8.310 nan 0.000 0.504 175 N N 0.340 118.856 118.700 -0.308 0.000 2.948 175 N HA -0.127 4.619 4.740 0.009 0.000 0.239 175 N C -0.335 174.898 175.510 -0.461 0.000 0.954 175 N CA 1.405 54.296 53.050 -0.265 0.000 0.941 175 N CB -1.945 36.463 38.487 -0.131 0.000 1.101 175 N HN 0.882 nan 8.380 nan 0.000 0.579 176 W N -0.075 120.958 121.300 -0.445 0.000 2.496 176 W HA 0.659 5.323 4.660 0.007 0.000 0.327 176 W C 0.092 176.487 176.519 -0.207 0.000 1.086 176 W CA -0.619 56.480 57.345 -0.409 0.000 1.222 176 W CB 0.538 29.812 29.460 -0.310 0.000 1.304 176 W HN 0.017 nan 8.180 nan 0.000 0.547 177 E N 1.702 122.000 120.200 0.163 0.000 2.526 177 E HA 0.360 4.715 4.350 0.009 0.000 0.208 177 E C 0.583 177.356 176.600 0.289 0.000 0.997 177 E CA -0.005 56.422 56.400 0.045 0.000 0.961 177 E CB 1.298 30.913 29.700 -0.142 0.000 1.030 177 E HN 0.651 nan 8.360 nan 0.000 0.483 178 G N 0.270 109.337 108.800 0.445 0.000 2.550 178 G HA2 0.523 4.488 3.960 0.009 0.000 0.293 178 G HA3 0.523 4.488 3.960 0.009 0.000 0.293 178 G C -1.881 173.083 174.900 0.106 0.000 1.402 178 G CA -0.734 44.539 45.100 0.289 0.000 0.784 178 G HN 0.067 nan 8.290 nan 0.000 0.482 179 I N -0.249 120.332 120.570 0.018 0.000 2.582 179 I HA 0.685 4.860 4.170 0.009 0.000 0.292 179 I C -1.527 174.625 176.117 0.058 0.000 1.066 179 I CA -1.266 59.983 61.300 -0.085 0.000 1.053 179 I CB 2.036 40.007 38.000 -0.048 0.000 1.241 179 I HN 0.463 nan 8.210 nan 0.000 0.421 180 L N 7.733 128.939 121.223 -0.028 0.000 2.301 180 L HA 0.612 4.957 4.340 0.009 0.000 0.278 180 L C -0.014 176.815 176.870 -0.068 0.000 1.022 180 L CA -0.086 54.726 54.840 -0.046 0.000 0.854 180 L CB 0.905 42.812 42.059 -0.253 0.000 1.226 180 L HN 0.627 nan 8.230 nan 0.000 0.429 181 G N 5.318 114.132 108.800 0.022 0.000 2.365 181 G HA2 0.365 4.331 3.960 0.009 0.000 0.293 181 G HA3 0.365 4.331 3.960 0.009 0.000 0.293 181 G C 0.511 175.398 174.900 -0.022 0.000 1.128 181 G CA -0.392 44.717 45.100 0.014 0.000 0.971 181 G HN 0.744 nan 8.290 nan 0.000 0.422 182 L N 1.945 123.112 121.223 -0.093 0.000 2.592 182 L HA 0.224 4.569 4.340 0.009 0.000 0.227 182 L C 1.962 178.808 176.870 -0.041 0.000 1.127 182 L CA -0.095 54.652 54.840 -0.156 0.000 0.884 182 L CB -0.137 41.628 42.059 -0.490 0.000 1.065 182 L HN 0.575 nan 8.230 nan 0.000 0.457 183 A N -0.836 121.944 122.820 -0.067 0.000 2.260 183 A HA 0.360 4.685 4.320 0.009 0.000 0.278 183 A C -0.571 176.789 177.584 -0.373 0.000 1.269 183 A CA -0.195 51.635 52.037 -0.345 0.000 0.824 183 A CB -0.019 18.837 19.000 -0.241 0.000 1.238 183 A HN 0.091 nan 8.150 nan 0.000 0.507 184 Y N -1.555 118.628 120.300 -0.195 0.000 2.300 184 Y HA 0.389 4.944 4.550 0.008 0.000 0.328 184 Y C 1.681 177.563 175.900 -0.030 0.000 1.270 184 Y CA 0.278 58.332 58.100 -0.076 0.000 1.352 184 Y CB 0.742 39.162 38.460 -0.066 0.000 1.286 184 Y HN 0.663 nan 8.280 nan 0.000 0.536 185 A N 0.721 123.656 122.820 0.191 0.000 2.032 185 A HA -0.250 4.075 4.320 0.009 0.000 0.221 185 A C 1.997 179.634 177.584 0.087 0.000 1.165 185 A CA 1.920 54.025 52.037 0.114 0.000 0.645 185 A CB -0.791 18.271 19.000 0.104 0.000 0.807 185 A HN 0.960 nan 8.150 nan 0.000 0.453 186 E N 0.181 120.444 120.200 0.105 0.000 2.219 186 E HA -0.187 4.168 4.350 0.009 0.000 0.198 186 E C 1.492 178.134 176.600 0.070 0.000 0.998 186 E CA 1.523 57.973 56.400 0.084 0.000 0.818 186 E CB -0.246 29.518 29.700 0.106 0.000 0.741 186 E HN 0.850 nan 8.360 nan 0.000 0.477 187 I N -2.695 117.889 120.570 0.023 0.000 3.941 187 I HA 0.413 4.589 4.170 0.009 0.000 0.335 187 I C 0.463 176.562 176.117 -0.029 0.000 1.402 187 I CA -0.623 60.647 61.300 -0.051 0.000 1.112 187 I CB 0.451 38.274 38.000 -0.296 0.000 1.043 187 I HN -0.099 nan 8.210 nan 0.000 0.395 188 A N 2.000 124.829 122.820 0.016 0.000 2.407 188 A HA 0.585 4.911 4.320 0.009 0.000 0.248 188 A C 0.079 177.683 177.584 0.033 0.000 1.082 188 A CA -0.294 51.768 52.037 0.041 0.000 0.785 188 A CB 0.403 19.444 19.000 0.067 0.000 1.020 188 A HN 0.337 nan 8.150 nan 0.000 0.489 189 R N 1.697 122.219 120.500 0.036 0.000 2.532 189 R HA 0.366 4.712 4.340 0.009 0.000 0.295 189 R C -2.297 174.027 176.300 0.039 0.000 0.968 189 R CA -2.307 53.794 56.100 0.002 0.000 0.916 189 R CB 0.577 30.826 30.300 -0.086 0.000 1.124 189 R HN 0.396 nan 8.270 nan 0.000 0.463 190 P HA -0.086 nan 4.420 nan 0.000 0.221 190 P C -0.725 176.585 177.300 0.017 0.000 1.150 190 P CA 1.164 64.271 63.100 0.012 0.000 0.800 190 P CB 0.431 32.145 31.700 0.024 0.000 0.787 191 D N -4.102 116.315 120.400 0.029 0.000 2.713 191 D HA 0.062 4.708 4.640 0.009 0.000 0.306 191 D C -0.378 175.944 176.300 0.037 0.000 1.299 191 D CA -0.693 53.325 54.000 0.029 0.000 0.823 191 D CB -0.284 40.531 40.800 0.025 0.000 1.353 191 D HN -0.268 nan 8.370 nan 0.000 0.447 192 D N -0.764 119.657 120.400 0.035 0.000 2.392 192 D HA -0.100 4.545 4.640 0.009 0.000 0.228 192 D C 1.232 177.558 176.300 0.043 0.000 1.003 192 D CA 0.900 54.925 54.000 0.042 0.000 0.917 192 D CB -0.425 40.398 40.800 0.038 0.000 0.890 192 D HN 0.298 nan 8.370 nan 0.000 0.532 193 S N -0.704 115.020 115.700 0.039 0.000 2.527 193 S HA 0.010 4.485 4.470 0.009 0.000 0.222 193 S C 0.806 175.434 174.600 0.047 0.000 0.985 193 S CA -0.587 57.636 58.200 0.037 0.000 0.921 193 S CB -0.386 62.832 63.200 0.030 0.000 0.772 193 S HN 0.217 nan 8.310 nan 0.000 0.529 194 L N 3.439 124.697 121.223 0.058 0.000 2.334 194 L HA 0.385 4.730 4.340 0.009 0.000 0.286 194 L C 0.162 177.081 176.870 0.081 0.000 1.108 194 L CA -0.378 54.507 54.840 0.074 0.000 0.875 194 L CB -0.001 42.111 42.059 0.088 0.000 1.246 194 L HN 0.277 nan 8.230 nan 0.000 0.439 195 E N 6.365 126.609 120.200 0.072 0.000 2.493 195 E HA 0.058 4.413 4.350 0.009 0.000 0.255 195 E C -2.136 174.519 176.600 0.092 0.000 0.999 195 E CA -1.300 55.141 56.400 0.069 0.000 0.934 195 E CB 0.558 30.283 29.700 0.042 0.000 0.940 195 E HN 0.459 nan 8.360 nan 0.000 0.473 196 P HA -0.044 nan 4.420 nan 0.000 0.272 196 P C -0.075 177.297 177.300 0.120 0.000 1.223 196 P CA -0.126 63.051 63.100 0.129 0.000 0.784 196 P CB 0.373 32.138 31.700 0.107 0.000 0.923 197 F N 2.359 122.323 119.950 0.023 0.000 2.120 197 F HA -0.242 4.289 4.527 0.007 0.000 0.300 197 F C 1.848 177.615 175.800 -0.055 0.000 1.095 197 F CA 1.594 59.557 58.000 -0.061 0.000 1.249 197 F CB -0.614 38.251 39.000 -0.226 0.000 0.995 197 F HN 0.257 nan 8.300 nan 0.000 0.480 198 F N 1.132 120.987 119.950 -0.159 0.000 2.259 198 F HA -0.100 4.433 4.527 0.009 0.000 0.298 198 F C 1.880 177.547 175.800 -0.222 0.000 1.088 198 F CA 1.834 59.688 58.000 -0.244 0.000 1.358 198 F CB -0.530 38.421 39.000 -0.081 0.000 1.040 198 F HN -0.014 nan 8.300 nan 0.000 0.505 199 D N -0.819 119.585 120.400 0.006 0.000 2.117 199 D HA -0.164 4.481 4.640 0.009 0.000 0.198 199 D C 2.360 178.563 176.300 -0.161 0.000 0.982 199 D CA 1.620 55.613 54.000 -0.012 0.000 0.828 199 D CB -0.226 40.606 40.800 0.054 0.000 0.967 199 D HN 0.143 nan 8.370 nan 0.000 0.464 200 S N 0.254 115.810 115.700 -0.240 0.000 2.368 200 S HA -0.118 4.358 4.470 0.009 0.000 0.225 200 S C 1.775 176.137 174.600 -0.395 0.000 1.030 200 S CA 0.350 58.387 58.200 -0.272 0.000 0.999 200 S CB -0.299 62.750 63.200 -0.252 0.000 0.844 200 S HN 0.171 nan 8.310 nan 0.000 0.459 201 L N 2.044 122.867 121.223 -0.666 0.000 2.012 201 L HA -0.071 4.274 4.340 0.009 0.000 0.210 201 L C 2.182 178.763 176.870 -0.482 0.000 1.073 201 L CA 1.732 56.158 54.840 -0.690 0.000 0.748 201 L CB -0.767 40.680 42.059 -1.019 0.000 0.891 201 L HN 0.148 nan 8.230 nan 0.000 0.431 202 V N -0.290 119.337 119.914 -0.478 0.000 2.427 202 V HA -0.255 3.870 4.120 0.009 0.000 0.248 202 V C 2.605 178.580 176.094 -0.198 0.000 1.051 202 V CA 1.971 64.094 62.300 -0.295 0.000 1.048 202 V CB -0.713 31.000 31.823 -0.182 0.000 0.666 202 V HN 0.529 nan 8.190 nan 0.000 0.456 203 K N -0.137 120.156 120.400 -0.180 0.000 2.155 203 K HA -0.151 4.174 4.320 0.009 0.000 0.203 203 K C 2.022 178.529 176.600 -0.155 0.000 1.052 203 K CA 1.303 57.509 56.287 -0.134 0.000 0.948 203 K CB 0.022 32.463 32.500 -0.098 0.000 0.728 203 K HN 0.518 nan 8.250 nan 0.000 0.448 204 Q N 0.028 119.720 119.800 -0.180 0.000 2.408 204 Q HA 0.017 4.362 4.340 0.009 0.000 0.205 204 Q C 0.380 176.273 176.000 -0.179 0.000 0.919 204 Q CA 0.690 56.397 55.803 -0.161 0.000 0.932 204 Q CB 1.057 29.710 28.738 -0.141 0.000 1.058 204 Q HN 0.372 nan 8.270 nan 0.000 0.517 205 T N -4.104 110.320 114.554 -0.217 0.000 2.626 205 T HA 0.277 4.633 4.350 0.009 0.000 0.279 205 T C -0.066 174.451 174.700 -0.305 0.000 0.983 205 T CA -0.736 61.244 62.100 -0.199 0.000 1.059 205 T CB 0.721 69.523 68.868 -0.110 0.000 1.396 205 T HN 0.016 nan 8.240 nan 0.000 0.519 206 H N -1.038 118.008 119.070 -0.041 0.000 2.549 206 H HA 0.500 5.062 4.556 0.009 0.000 0.279 206 H C 0.219 175.541 175.328 -0.010 0.000 1.018 206 H CA -0.244 55.793 56.048 -0.019 0.000 1.175 206 H CB -0.032 29.729 29.762 -0.001 0.000 1.485 206 H HN 0.271 nan 8.280 nan 0.000 0.543 207 V N 3.133 123.064 119.914 0.028 0.000 2.540 207 V HA 0.013 4.138 4.120 0.009 0.000 0.297 207 V C -1.776 174.332 176.094 0.023 0.000 1.024 207 V CA -1.299 61.011 62.300 0.016 0.000 1.105 207 V CB 0.524 32.298 31.823 -0.082 0.000 0.938 207 V HN 0.180 nan 8.190 nan 0.000 0.482 208 P HA 0.002 nan 4.420 nan 0.000 0.266 208 P C 0.028 177.429 177.300 0.168 0.000 1.195 208 P CA 0.016 63.184 63.100 0.113 0.000 0.768 208 P CB 0.253 32.029 31.700 0.126 0.000 0.838 209 N N 3.719 122.530 118.700 0.185 0.000 3.103 209 N HA 0.180 4.925 4.740 0.009 0.000 0.305 209 N C -1.005 174.700 175.510 0.326 0.000 1.232 209 N CA 0.334 53.582 53.050 0.330 0.000 1.190 209 N CB -1.079 37.552 38.487 0.240 0.000 1.461 209 N HN 0.304 nan 8.380 nan 0.000 0.538 210 L N 1.814 123.270 121.223 0.389 0.000 2.643 210 L HA 0.545 4.891 4.340 0.009 0.000 0.256 210 L C -1.830 175.160 176.870 0.200 0.000 0.931 210 L CA -0.910 54.014 54.840 0.141 0.000 0.895 210 L CB 0.960 43.042 42.059 0.038 0.000 1.430 210 L HN 0.164 nan 8.230 nan 0.000 0.419 211 F N 1.436 121.314 119.950 -0.119 0.000 2.626 211 F HA 0.915 5.448 4.527 0.010 0.000 0.311 211 F C -0.957 174.765 175.800 -0.129 0.000 1.088 211 F CA -0.569 57.353 58.000 -0.130 0.000 0.949 211 F CB 1.809 40.675 39.000 -0.223 0.000 1.322 211 F HN 0.449 nan 8.300 nan 0.000 0.461 212 S N 1.870 117.578 115.700 0.014 0.000 2.541 212 S HA 0.850 5.325 4.470 0.009 0.000 0.280 212 S C -1.578 173.061 174.600 0.065 0.000 1.112 212 S CA -0.817 57.287 58.200 -0.160 0.000 0.925 212 S CB 1.767 64.710 63.200 -0.428 0.000 1.067 212 S HN 0.862 nan 8.310 nan 0.000 0.479 213 L N 2.129 123.369 121.223 0.028 0.000 2.356 213 L HA 0.575 4.920 4.340 0.009 0.000 0.277 213 L C -0.350 176.625 176.870 0.175 0.000 0.996 213 L CA -0.442 54.473 54.840 0.124 0.000 0.822 213 L CB 2.022 44.156 42.059 0.125 0.000 1.256 213 L HN 0.775 nan 8.230 nan 0.000 0.413 214 Q N 4.871 124.783 119.800 0.186 0.000 2.413 214 Q HA 0.486 4.832 4.340 0.009 0.000 0.258 214 Q C -1.653 174.302 176.000 -0.077 0.000 1.037 214 Q CA -0.548 55.342 55.803 0.144 0.000 0.764 214 Q CB 1.284 30.079 28.738 0.095 0.000 1.217 214 Q HN 0.631 nan 8.270 nan 0.000 0.490 215 L N 3.307 124.423 121.223 -0.180 0.000 2.275 215 L HA 0.482 4.827 4.340 0.009 0.000 0.288 215 L C -0.631 176.040 176.870 -0.332 0.000 1.046 215 L CA -0.851 53.674 54.840 -0.526 0.000 0.805 215 L CB 1.369 43.000 42.059 -0.714 0.000 1.193 215 L HN 0.661 nan 8.230 nan 0.000 0.426 216 c N 3.217 121.651 118.600 -0.277 0.000 2.258 216 c HA 0.496 5.071 4.570 0.009 0.000 0.321 216 c C 1.062 175.184 174.090 0.055 0.000 1.168 216 c CA -0.989 55.300 56.329 -0.067 0.000 1.531 216 c CB 0.048 42.533 42.510 -0.041 0.000 2.095 216 c HN 0.927 nan 8.230 nan 0.000 0.449 217 G N 1.753 110.578 108.800 0.043 0.000 2.432 217 G HA2 0.449 4.414 3.960 0.009 0.000 0.257 217 G HA3 0.449 4.414 3.960 0.009 0.000 0.257 217 G C 0.807 175.646 174.900 -0.101 0.000 1.238 217 G CA 0.230 45.355 45.100 0.042 0.000 0.838 217 G HN 0.952 nan 8.290 nan 0.000 0.547 218 A N 0.801 123.476 122.820 -0.241 0.000 2.067 218 A HA 0.418 4.744 4.320 0.009 0.000 0.217 218 A C 2.151 179.354 177.584 -0.635 0.000 1.156 218 A CA 1.550 53.257 52.037 -0.551 0.000 0.683 218 A CB -0.432 18.005 19.000 -0.938 0.000 0.808 218 A HN 2.310 nan 8.150 nan 0.000 0.455 219 G N -2.233 106.367 108.800 -0.334 0.000 2.176 219 G HA2 -0.215 3.750 3.960 0.009 0.000 0.253 219 G HA3 -0.215 3.750 3.960 0.009 0.000 0.253 219 G C 0.117 175.095 174.900 0.130 0.000 0.979 219 G CA 0.492 45.552 45.100 -0.067 0.000 0.641 219 G HN 1.524 nan 8.290 nan 0.000 0.530 220 F N -2.530 117.466 119.950 0.077 0.000 2.713 220 F HA 0.774 5.306 4.527 0.009 0.000 0.311 220 F C -3.000 172.808 175.800 0.013 0.000 1.141 220 F CA -2.907 55.120 58.000 0.045 0.000 0.939 220 F CB 0.247 39.270 39.000 0.038 0.000 1.325 220 F HN -0.062 nan 8.300 nan 0.000 0.453 221 P HA 0.313 nan 4.420 nan 0.000 0.268 221 P C -1.106 176.289 177.300 0.157 0.000 1.204 221 P CA 0.170 63.331 63.100 0.102 0.000 0.768 221 P CB 0.632 32.375 31.700 0.072 0.000 0.842 222 L N 3.491 124.748 121.223 0.056 0.000 2.325 222 L HA 0.378 4.724 4.340 0.009 0.000 0.281 222 L C 0.751 177.642 176.870 0.037 0.000 1.004 222 L CA -0.958 53.919 54.840 0.062 0.000 0.823 222 L CB 1.314 43.374 42.059 0.001 0.000 1.236 222 L HN 0.407 nan 8.230 nan 0.000 0.415 223 N N 1.435 120.161 118.700 0.044 0.000 2.327 223 N HA -0.006 4.739 4.740 0.009 0.000 0.257 223 N C 0.668 176.183 175.510 0.007 0.000 1.281 223 N CA -0.453 52.608 53.050 0.018 0.000 0.942 223 N CB 0.432 38.929 38.487 0.016 0.000 1.199 223 N HN 0.622 nan 8.380 nan 0.000 0.532 224 Q N -0.537 119.259 119.800 -0.007 0.000 2.096 224 Q HA -0.185 4.161 4.340 0.009 0.000 0.204 224 Q C 1.244 177.242 176.000 -0.003 0.000 0.982 224 Q CA 2.028 57.823 55.803 -0.014 0.000 0.850 224 Q CB -0.174 28.545 28.738 -0.032 0.000 0.901 224 Q HN 0.734 nan 8.270 nan 0.000 0.422 225 S N 0.386 116.086 115.700 0.000 0.000 2.387 225 S HA -0.109 4.366 4.470 0.009 0.000 0.226 225 S C 1.529 176.140 174.600 0.019 0.000 1.026 225 S CA 1.216 59.420 58.200 0.006 0.000 0.972 225 S CB -0.090 63.112 63.200 0.002 0.000 0.814 225 S HN 0.440 nan 8.310 nan 0.000 0.477 226 E N 0.574 120.791 120.200 0.027 0.000 2.107 226 E HA -0.043 4.312 4.350 0.009 0.000 0.191 226 E C 2.028 178.650 176.600 0.036 0.000 0.982 226 E CA 0.811 57.236 56.400 0.042 0.000 0.809 226 E CB -0.204 29.537 29.700 0.069 0.000 0.756 226 E HN 0.259 nan 8.360 nan 0.000 0.459 227 V N 1.170 121.100 119.914 0.027 0.000 2.759 227 V HA -0.144 3.981 4.120 0.009 0.000 0.256 227 V C 1.684 177.804 176.094 0.044 0.000 1.080 227 V CA 1.216 63.527 62.300 0.020 0.000 1.101 227 V CB -0.152 31.678 31.823 0.011 0.000 0.698 227 V HN 0.233 nan 8.190 nan 0.000 0.477 228 L N -0.231 121.023 121.223 0.052 0.000 2.375 228 L HA 0.204 4.550 4.340 0.009 0.000 0.215 228 L C 2.343 179.246 176.870 0.054 0.000 1.108 228 L CA 1.063 55.948 54.840 0.075 0.000 0.830 228 L CB -0.440 41.654 42.059 0.057 0.000 0.959 228 L HN 0.367 nan 8.230 nan 0.000 0.457 229 A N -1.518 121.323 122.820 0.036 0.000 2.303 229 A HA 0.129 4.455 4.320 0.009 0.000 0.217 229 A C 1.107 178.703 177.584 0.019 0.000 1.205 229 A CA 0.011 52.064 52.037 0.027 0.000 0.875 229 A CB 0.146 19.161 19.000 0.024 0.000 0.910 229 A HN 0.195 nan 8.150 nan 0.000 0.501 230 S N 0.032 115.742 115.700 0.017 0.000 2.554 230 S HA 0.474 4.949 4.470 0.009 0.000 0.278 230 S C -0.197 174.397 174.600 -0.011 0.000 1.242 230 S CA -0.377 57.829 58.200 0.009 0.000 1.051 230 S CB 0.936 64.144 63.200 0.013 0.000 0.986 230 S HN 0.191 nan 8.310 nan 0.000 0.502 231 V N 4.992 124.899 119.914 -0.012 0.000 2.470 231 V HA 0.328 4.453 4.120 0.009 0.000 0.276 231 V C 1.461 177.552 176.094 -0.005 0.000 1.040 231 V CA 0.441 62.727 62.300 -0.023 0.000 1.008 231 V CB 0.817 32.625 31.823 -0.025 0.000 0.990 231 V HN 1.102 nan 8.190 nan 0.000 0.477 232 G N 2.887 111.692 108.800 0.008 0.000 3.088 232 G HA2 0.559 4.524 3.960 0.009 0.000 0.217 232 G HA3 0.559 4.524 3.960 0.009 0.000 0.217 232 G C 0.548 175.492 174.900 0.073 0.000 1.159 232 G CA 0.564 45.742 45.100 0.130 0.000 0.760 232 G HN 1.276 nan 8.290 nan 0.000 0.550 233 G N -1.031 107.760 108.800 -0.016 0.000 2.320 233 G HA2 0.361 4.327 3.960 0.009 0.000 0.274 233 G HA3 0.361 4.327 3.960 0.009 0.000 0.274 233 G C -1.237 173.636 174.900 -0.046 0.000 1.324 233 G CA -0.173 44.886 45.100 -0.069 0.000 0.957 233 G HN 0.646 nan 8.290 nan 0.000 0.481 234 S N -0.387 115.293 115.700 -0.033 0.000 2.547 234 S HA 0.711 5.186 4.470 0.009 0.000 0.281 234 S C -0.469 174.157 174.600 0.042 0.000 1.118 234 S CA -0.426 57.779 58.200 0.009 0.000 0.947 234 S CB 1.709 64.921 63.200 0.021 0.000 1.053 234 S HN 0.892 nan 8.310 nan 0.000 0.482 235 M N 4.618 124.243 119.600 0.043 0.000 2.043 235 M HA 0.498 4.983 4.480 0.009 0.000 0.322 235 M C -1.793 174.550 176.300 0.071 0.000 0.962 235 M CA -0.647 54.687 55.300 0.056 0.000 0.927 235 M CB 0.255 32.856 32.600 0.002 0.000 1.466 235 M HN 0.442 nan 8.290 nan 0.000 0.412 236 I N 6.496 127.116 120.570 0.084 0.000 2.297 236 I HA 0.285 4.460 4.170 0.009 0.000 0.291 236 I C -0.170 175.950 176.117 0.004 0.000 1.033 236 I CA -0.525 60.772 61.300 -0.006 0.000 1.253 236 I CB 0.649 38.592 38.000 -0.094 0.000 1.396 236 I HN 0.615 nan 8.210 nan 0.000 0.476 237 I N 5.521 126.111 120.570 0.035 0.000 2.312 237 I HA 0.306 4.481 4.170 0.009 0.000 0.291 237 I C 1.264 177.423 176.117 0.069 0.000 1.031 237 I CA 0.123 61.513 61.300 0.149 0.000 1.293 237 I CB 0.441 38.537 38.000 0.160 0.000 1.403 237 I HN 0.896 nan 8.210 nan 0.000 0.484 238 G N 4.421 113.305 108.800 0.140 0.000 2.157 238 G HA2 -0.099 3.866 3.960 0.009 0.000 0.239 238 G HA3 -0.099 3.866 3.960 0.009 0.000 0.239 238 G C 0.367 175.225 174.900 -0.071 0.000 0.982 238 G CA -0.078 45.074 45.100 0.087 0.000 0.650 238 G HN 1.169 nan 8.290 nan 0.000 0.527 239 G N -1.262 107.338 108.800 -0.334 0.000 2.548 239 G HA2 0.621 4.587 3.960 0.009 0.000 0.301 239 G HA3 0.621 4.587 3.960 0.009 0.000 0.301 239 G C -1.476 173.162 174.900 -0.437 0.000 1.349 239 G CA -0.535 44.269 45.100 -0.494 0.000 0.792 239 G HN 0.742 nan 8.290 nan 0.000 0.481 240 I N 1.269 121.713 120.570 -0.210 0.000 2.418 240 I HA 0.291 4.466 4.170 0.009 0.000 0.287 240 I C -1.186 174.961 176.117 0.050 0.000 1.008 240 I CA -0.638 60.645 61.300 -0.029 0.000 1.104 240 I CB 2.073 40.057 38.000 -0.027 0.000 1.264 240 I HN 0.354 nan 8.210 nan 0.000 0.438 241 D N 5.887 126.387 120.400 0.166 0.000 2.317 241 D HA 0.145 4.790 4.640 0.009 0.000 0.234 241 D C 0.891 177.198 176.300 0.012 0.000 1.112 241 D CA -0.252 53.843 54.000 0.158 0.000 0.840 241 D CB 0.902 41.811 40.800 0.183 0.000 1.078 241 D HN 0.515 nan 8.370 nan 0.000 0.486 242 H N 1.820 121.002 119.070 0.187 0.000 2.561 242 H HA -0.074 4.488 4.556 0.009 0.000 0.278 242 H C 1.762 176.930 175.328 -0.267 0.000 1.014 242 H CA 0.798 56.827 56.048 -0.030 0.000 1.211 242 H CB 0.249 29.983 29.762 -0.046 0.000 1.365 242 H HN 0.386 nan 8.280 nan 0.000 0.594 243 S N 0.289 115.948 115.700 -0.069 0.000 2.527 243 S HA 0.031 4.507 4.470 0.009 0.000 0.222 243 S C 1.806 176.307 174.600 -0.165 0.000 0.985 243 S CA 0.005 58.138 58.200 -0.112 0.000 0.921 243 S CB -0.362 62.806 63.200 -0.054 0.000 0.772 243 S HN 0.273 nan 8.310 nan 0.000 0.529 244 L N 0.559 121.636 121.223 -0.244 0.000 2.591 244 L HA 0.321 4.666 4.340 0.009 0.000 0.228 244 L C 0.280 177.041 176.870 -0.182 0.000 1.133 244 L CA -0.218 54.421 54.840 -0.334 0.000 0.880 244 L CB -0.445 41.170 42.059 -0.740 0.000 1.033 244 L HN 0.569 nan 8.230 nan 0.000 0.450 245 Y N -2.561 117.622 120.300 -0.195 0.000 2.625 245 Y HA 0.676 5.231 4.550 0.009 0.000 0.338 245 Y C -0.381 175.536 175.900 0.029 0.000 1.123 245 Y CA -1.620 56.463 58.100 -0.029 0.000 1.046 245 Y CB 0.866 39.384 38.460 0.096 0.000 1.299 245 Y HN -0.096 nan 8.280 nan 0.000 0.464 246 T N -0.864 113.789 114.554 0.164 0.000 2.924 246 T HA 0.796 5.152 4.350 0.009 0.000 0.291 246 T C 0.381 175.207 174.700 0.209 0.000 1.045 246 T CA -0.236 61.901 62.100 0.063 0.000 1.015 246 T CB 1.100 70.000 68.868 0.053 0.000 1.103 246 T HN 2.325 nan 8.240 nan 0.000 0.496 247 G N 1.520 110.402 108.800 0.137 0.000 2.645 247 G HA2 -0.057 3.908 3.960 0.009 0.000 0.239 247 G HA3 -0.057 3.908 3.960 0.009 0.000 0.239 247 G C -0.228 174.842 174.900 0.283 0.000 1.331 247 G CA -0.286 44.924 45.100 0.184 0.000 0.890 247 G HN 1.237 nan 8.290 nan 0.000 0.572 248 S N -0.534 115.315 115.700 0.249 0.000 2.617 248 S HA 0.659 5.134 4.470 0.009 0.000 0.283 248 S C 0.451 175.103 174.600 0.087 0.000 1.189 248 S CA -0.584 57.717 58.200 0.169 0.000 1.036 248 S CB 1.387 64.606 63.200 0.031 0.000 1.014 248 S HN 0.640 nan 8.310 nan 0.000 0.522 249 L N 2.179 123.326 121.223 -0.128 0.000 2.290 249 L HA 0.354 4.699 4.340 0.009 0.000 0.284 249 L C -1.093 175.435 176.870 -0.571 0.000 1.078 249 L CA -0.218 54.395 54.840 -0.378 0.000 0.815 249 L CB 0.418 42.156 42.059 -0.535 0.000 1.162 249 L HN 0.633 nan 8.230 nan 0.000 0.435 250 W N 2.812 123.721 121.300 -0.652 0.000 2.529 250 W HA 0.444 5.109 4.660 0.009 0.000 0.321 250 W C -0.671 175.225 176.519 -1.038 0.000 1.047 250 W CA -0.317 56.483 57.345 -0.909 0.000 1.216 250 W CB 0.942 29.548 29.460 -1.423 0.000 1.357 250 W HN 0.208 nan 8.180 nan 0.000 0.489 251 Y N 1.644 121.730 120.300 -0.357 0.000 2.342 251 Y HA 0.515 5.070 4.550 0.009 0.000 0.334 251 Y C 0.666 176.700 175.900 0.225 0.000 1.067 251 Y CA -0.675 57.376 58.100 -0.082 0.000 1.128 251 Y CB 1.899 40.307 38.460 -0.087 0.000 1.200 251 Y HN 0.177 nan 8.280 nan 0.000 0.464 252 T N 4.619 119.483 114.554 0.516 0.000 2.856 252 T HA 0.490 4.846 4.350 0.009 0.000 0.283 252 T C -2.839 172.041 174.700 0.299 0.000 1.008 252 T CA -2.661 59.729 62.100 0.483 0.000 0.997 252 T CB 1.127 70.258 68.868 0.439 0.000 0.992 252 T HN 0.256 nan 8.240 nan 0.000 0.454 253 P HA 0.231 nan 4.420 nan 0.000 0.268 253 P C -0.583 176.823 177.300 0.178 0.000 1.205 253 P CA -0.039 63.163 63.100 0.171 0.000 0.771 253 P CB 0.294 32.078 31.700 0.141 0.000 0.858 254 I N 3.992 124.667 120.570 0.174 0.000 2.363 254 I HA 0.132 4.308 4.170 0.009 0.000 0.292 254 I C 1.957 178.176 176.117 0.170 0.000 1.075 254 I CA -0.017 61.412 61.300 0.214 0.000 1.333 254 I CB 0.548 38.704 38.000 0.259 0.000 1.415 254 I HN 0.456 nan 8.210 nan 0.000 0.502 255 R N 5.978 126.591 120.500 0.188 0.000 2.081 255 R HA -0.015 4.330 4.340 0.009 0.000 0.235 255 R C 0.756 177.131 176.300 0.125 0.000 1.131 255 R CA 1.352 57.545 56.100 0.156 0.000 0.960 255 R CB 0.294 30.702 30.300 0.181 0.000 0.856 255 R HN 0.611 nan 8.270 nan 0.000 0.436 256 R N -0.010 120.598 120.500 0.181 0.000 2.604 256 R HA 0.112 4.457 4.340 0.009 0.000 0.270 256 R C -1.664 174.734 176.300 0.163 0.000 1.052 256 R CA -0.502 55.654 56.100 0.093 0.000 0.902 256 R CB 1.606 31.894 30.300 -0.020 0.000 1.233 256 R HN 0.052 nan 8.270 nan 0.000 0.455 257 E N 4.753 124.885 120.200 -0.113 0.000 1.893 257 E HA 0.121 4.476 4.350 0.009 0.000 0.269 257 E C -0.221 176.312 176.600 -0.111 0.000 1.129 257 E CA -0.024 56.071 56.400 -0.508 0.000 0.904 257 E CB 0.356 29.348 29.700 -1.179 0.000 1.077 257 E HN 0.494 nan 8.360 nan 0.000 0.407 258 W N 2.211 123.457 121.300 -0.090 0.000 4.498 258 W HA 0.167 4.832 4.660 0.008 0.000 0.164 258 W C -0.571 175.925 176.519 -0.039 0.000 3.467 258 W CA -0.291 57.029 57.345 -0.041 0.000 1.166 258 W CB -0.375 29.052 29.460 -0.055 0.000 2.101 258 W HN 0.121 nan 8.180 nan 0.000 0.372 259 Y N 0.850 120.897 120.300 -0.420 0.000 2.289 259 Y HA 0.321 4.877 4.550 0.010 0.000 0.332 259 Y C -0.058 175.738 175.900 -0.173 0.000 1.324 259 Y CA -0.230 57.625 58.100 -0.409 0.000 1.478 259 Y CB 0.089 38.154 38.460 -0.658 0.000 1.378 259 Y HN -0.143 nan 8.280 nan 0.000 0.558 260 Y N 0.889 121.358 120.300 0.281 0.000 2.632 260 Y HA 0.109 4.665 4.550 0.009 0.000 0.336 260 Y C 0.378 176.415 175.900 0.227 0.000 1.237 260 Y CA -0.357 57.933 58.100 0.317 0.000 1.595 260 Y CB -0.274 38.404 38.460 0.364 0.000 1.508 260 Y HN 0.412 nan 8.280 nan 0.000 0.480 261 E N 3.066 123.457 120.200 0.319 0.000 2.289 261 E HA 0.439 4.794 4.350 0.009 0.000 0.278 261 E C -0.730 176.023 176.600 0.256 0.000 1.032 261 E CA -0.540 56.022 56.400 0.270 0.000 0.854 261 E CB 0.797 30.738 29.700 0.403 0.000 1.046 261 E HN 0.435 nan 8.360 nan 0.000 0.409 262 V N 1.664 121.697 119.914 0.198 0.000 3.155 262 V HA 0.640 4.765 4.120 0.009 0.000 0.313 262 V C -0.440 175.732 176.094 0.130 0.000 1.162 262 V CA -1.016 61.383 62.300 0.166 0.000 1.048 262 V CB 1.664 33.577 31.823 0.150 0.000 1.092 262 V HN 0.613 nan 8.190 nan 0.000 0.447 263 I N 1.685 122.315 120.570 0.099 0.000 2.418 263 I HA 0.482 4.657 4.170 0.009 0.000 0.287 263 I C -0.717 175.417 176.117 0.029 0.000 1.008 263 I CA -0.412 60.939 61.300 0.085 0.000 1.104 263 I CB 1.817 39.875 38.000 0.096 0.000 1.264 263 I HN 0.495 nan 8.210 nan 0.000 0.438 264 I N 6.648 127.238 120.570 0.035 0.000 2.365 264 I HA 0.125 4.300 4.170 0.009 0.000 0.291 264 I C 1.112 177.270 176.117 0.069 0.000 1.004 264 I CA -0.260 61.028 61.300 -0.020 0.000 1.311 264 I CB 1.650 39.619 38.000 -0.052 0.000 1.401 264 I HN 0.494 nan 8.210 nan 0.000 0.491 265 V N 2.752 122.679 119.914 0.021 0.000 3.605 265 V HA 0.412 4.537 4.120 0.009 0.000 0.284 265 V C 0.477 176.606 176.094 0.057 0.000 1.386 265 V CA 0.017 62.358 62.300 0.069 0.000 1.053 265 V CB -0.059 31.775 31.823 0.019 0.000 0.857 265 V HN 0.876 nan 8.190 nan 0.000 0.436 266 R N -0.287 120.178 120.500 -0.058 0.000 2.604 266 R HA 0.668 5.013 4.340 0.009 0.000 0.261 266 R C -2.487 173.632 176.300 -0.302 0.000 1.080 266 R CA -0.348 55.637 56.100 -0.191 0.000 0.917 266 R CB 2.623 32.587 30.300 -0.560 0.000 1.252 266 R HN 0.064 nan 8.270 nan 0.000 0.456 267 V N 2.838 122.527 119.914 -0.376 0.000 2.638 267 V HA 0.489 4.615 4.120 0.009 0.000 0.306 267 V C -0.808 175.199 176.094 -0.146 0.000 1.052 267 V CA -0.738 61.359 62.300 -0.339 0.000 0.885 267 V CB 2.029 33.483 31.823 -0.614 0.000 0.999 267 V HN 0.785 nan 8.190 nan 0.000 0.424 268 E N 4.379 124.543 120.200 -0.060 0.000 2.266 268 E HA 0.608 4.963 4.350 0.009 0.000 0.268 268 E C -1.519 175.075 176.600 -0.011 0.000 0.879 268 E CA -0.865 55.523 56.400 -0.020 0.000 0.762 268 E CB 2.793 32.514 29.700 0.034 0.000 1.199 268 E HN 0.361 nan 8.360 nan 0.000 0.422 269 I N 3.051 123.620 120.570 -0.001 0.000 2.382 269 I HA 0.196 4.372 4.170 0.009 0.000 0.285 269 I C -0.134 176.008 176.117 0.042 0.000 1.007 269 I CA -0.729 60.584 61.300 0.023 0.000 1.142 269 I CB 0.749 38.755 38.000 0.010 0.000 1.289 269 I HN 0.583 nan 8.210 nan 0.000 0.453 270 N N 5.169 123.910 118.700 0.069 0.000 2.727 270 N HA -0.212 4.534 4.740 0.009 0.000 0.249 270 N C 1.220 176.755 175.510 0.042 0.000 1.048 270 N CA 1.350 54.440 53.050 0.066 0.000 0.714 270 N CB -0.855 37.675 38.487 0.072 0.000 0.959 270 N HN 1.119 nan 8.380 nan 0.000 0.544 271 G N -1.010 107.810 108.800 0.034 0.000 2.212 271 G HA2 -0.388 3.577 3.960 0.009 0.000 0.266 271 G HA3 -0.388 3.577 3.960 0.009 0.000 0.266 271 G C -0.055 174.847 174.900 0.003 0.000 0.978 271 G CA 0.712 45.825 45.100 0.023 0.000 0.632 271 G HN 0.698 nan 8.290 nan 0.000 0.537 272 Q N 1.029 120.830 119.800 0.002 0.000 2.294 272 Q HA 0.444 4.790 4.340 0.009 0.000 0.257 272 Q C -0.365 175.620 176.000 -0.025 0.000 0.955 272 Q CA -0.623 55.173 55.803 -0.012 0.000 0.936 272 Q CB 0.592 29.326 28.738 -0.007 0.000 1.188 272 Q HN 0.231 nan 8.270 nan 0.000 0.420 273 D N 3.638 124.014 120.400 -0.041 0.000 2.450 273 D HA -0.092 4.553 4.640 0.009 0.000 0.247 273 D C 0.596 176.884 176.300 -0.020 0.000 1.162 273 D CA 0.010 53.978 54.000 -0.053 0.000 0.879 273 D CB 0.921 41.677 40.800 -0.073 0.000 1.163 273 D HN 0.632 nan 8.370 nan 0.000 0.472 274 L N 4.389 125.615 121.223 0.004 0.000 2.362 274 L HA -0.010 4.336 4.340 0.009 0.000 0.219 274 L C 1.554 178.459 176.870 0.058 0.000 1.134 274 L CA 1.170 56.035 54.840 0.041 0.000 0.807 274 L CB -0.791 41.315 42.059 0.079 0.000 0.927 274 L HN 0.826 nan 8.230 nan 0.000 0.447 275 K N -0.669 119.764 120.400 0.054 0.000 3.069 275 K HA -0.246 4.079 4.320 0.009 0.000 0.267 275 K C -0.267 176.327 176.600 -0.009 0.000 1.082 275 K CA 0.701 56.997 56.287 0.015 0.000 0.782 275 K CB -1.126 31.365 32.500 -0.014 0.000 1.230 275 K HN 0.415 nan 8.250 nan 0.000 0.488 276 M N 0.721 120.320 119.600 -0.003 0.000 2.444 276 M HA 0.149 4.634 4.480 0.009 0.000 0.319 276 M C 0.299 176.411 176.300 -0.314 0.000 1.183 276 M CA -0.723 54.471 55.300 -0.177 0.000 1.032 276 M CB 0.774 33.220 32.600 -0.257 0.000 1.569 276 M HN 0.075 nan 8.290 nan 0.000 0.468 277 D N 1.306 121.534 120.400 -0.286 0.000 2.487 277 D HA -0.023 4.623 4.640 0.009 0.000 0.243 277 D C 1.060 177.099 176.300 -0.435 0.000 1.154 277 D CA -0.157 53.692 54.000 -0.251 0.000 0.876 277 D CB 0.960 41.654 40.800 -0.177 0.000 1.161 277 D HN 0.847 nan 8.370 nan 0.000 0.478 278 c N 3.619 122.029 118.600 -0.316 0.000 2.409 278 c HA -0.031 4.545 4.570 0.009 0.000 0.288 278 c C 2.199 176.185 174.090 -0.175 0.000 1.395 278 c CA 0.134 56.287 56.329 -0.293 0.000 1.792 278 c CB -0.833 41.698 42.510 0.035 0.000 1.847 278 c HN 0.715 nan 8.230 nan 0.000 0.534 279 K N 0.948 121.274 120.400 -0.123 0.000 2.283 279 K HA -0.097 4.228 4.320 0.009 0.000 0.202 279 K C 2.040 178.627 176.600 -0.022 0.000 1.048 279 K CA 1.196 57.484 56.287 0.001 0.000 0.948 279 K CB -0.146 32.379 32.500 0.041 0.000 0.742 279 K HN 0.501 nan 8.250 nan 0.000 0.458 280 E N -0.061 120.023 120.200 -0.194 0.000 2.150 280 E HA -0.187 4.168 4.350 0.009 0.000 0.193 280 E C 1.630 178.229 176.600 -0.002 0.000 0.985 280 E CA 1.184 57.489 56.400 -0.158 0.000 0.814 280 E CB -0.207 29.328 29.700 -0.275 0.000 0.752 280 E HN 0.573 nan 8.360 nan 0.000 0.466 281 Y N 0.611 120.937 120.300 0.043 0.000 2.509 281 Y HA -0.006 4.549 4.550 0.009 0.000 0.293 281 Y C 1.391 177.319 175.900 0.046 0.000 1.133 281 Y CA 0.184 58.305 58.100 0.033 0.000 1.283 281 Y CB 0.222 38.687 38.460 0.008 0.000 1.001 281 Y HN 0.003 nan 8.280 nan 0.000 0.555 282 N N -1.059 117.765 118.700 0.206 0.000 2.291 282 N HA -0.017 4.728 4.740 0.009 0.000 0.244 282 N C -1.116 174.479 175.510 0.142 0.000 1.216 282 N CA -0.093 53.057 53.050 0.167 0.000 0.879 282 N CB 0.279 38.877 38.487 0.184 0.000 1.167 282 N HN 0.195 nan 8.380 nan 0.000 0.515 283 Y N 3.224 123.487 120.300 -0.061 0.000 2.477 283 Y HA 0.129 4.684 4.550 0.009 0.000 0.349 283 Y C 0.752 176.526 175.900 -0.211 0.000 0.977 283 Y CA -0.915 57.020 58.100 -0.274 0.000 1.214 283 Y CB 0.453 38.726 38.460 -0.312 0.000 1.124 283 Y HN 0.013 nan 8.280 nan 0.000 0.521 284 D N 3.947 123.936 120.400 -0.685 0.000 2.369 284 D HA 0.097 4.742 4.640 0.009 0.000 0.211 284 D C -0.572 175.750 176.300 0.037 0.000 1.077 284 D CA 0.047 53.741 54.000 -0.511 0.000 0.842 284 D CB 0.103 40.627 40.800 -0.459 0.000 0.947 284 D HN 0.625 nan 8.370 nan 0.000 0.509 285 K N -2.138 118.263 120.400 0.002 0.000 2.685 285 K HA 0.517 4.842 4.320 0.009 0.000 0.290 285 K C -1.679 174.929 176.600 0.013 0.000 1.018 285 K CA -0.825 55.521 56.287 0.098 0.000 0.860 285 K CB 0.936 33.516 32.500 0.132 0.000 1.498 285 K HN -0.183 nan 8.250 nan 0.000 0.390 286 S N 1.271 117.000 115.700 0.048 0.000 2.561 286 S HA 0.671 5.147 4.470 0.009 0.000 0.303 286 S C -0.451 174.160 174.600 0.018 0.000 1.110 286 S CA -0.848 57.365 58.200 0.022 0.000 1.034 286 S CB 0.508 63.741 63.200 0.055 0.000 1.010 286 S HN 0.577 nan 8.310 nan 0.000 0.482 287 I N -0.764 119.794 120.570 -0.021 0.000 3.042 287 I HA 0.796 4.971 4.170 0.009 0.000 0.310 287 I C -1.268 174.908 176.117 0.098 0.000 1.117 287 I CA -1.326 59.990 61.300 0.027 0.000 1.003 287 I CB 1.850 39.783 38.000 -0.112 0.000 1.228 287 I HN 0.243 nan 8.210 nan 0.000 0.443 288 V N 2.434 122.470 119.914 0.203 0.000 2.347 288 V HA 0.400 4.525 4.120 0.009 0.000 0.280 288 V C -1.014 175.234 176.094 0.257 0.000 1.021 288 V CA 0.072 62.511 62.300 0.233 0.000 0.847 288 V CB 0.908 32.882 31.823 0.253 0.000 0.990 288 V HN 0.753 nan 8.190 nan 0.000 0.444 289 D N 2.861 123.368 120.400 0.177 0.000 2.402 289 D HA 0.239 4.884 4.640 0.009 0.000 0.252 289 D C 1.043 177.411 176.300 0.114 0.000 1.294 289 D CA -0.112 53.973 54.000 0.143 0.000 0.948 289 D CB 1.944 42.799 40.800 0.092 0.000 1.202 289 D HN 0.455 nan 8.370 nan 0.000 0.561 290 S N 1.377 117.134 115.700 0.095 0.000 2.507 290 S HA 0.010 4.485 4.470 0.009 0.000 0.235 290 S C 1.823 176.463 174.600 0.067 0.000 0.988 290 S CA 0.574 58.821 58.200 0.078 0.000 0.944 290 S CB 0.073 63.290 63.200 0.028 0.000 0.762 290 S HN 0.417 nan 8.310 nan 0.000 0.526 291 G N 0.402 109.230 108.800 0.046 0.000 2.985 291 G HA2 0.246 4.211 3.960 0.009 0.000 0.209 291 G HA3 0.246 4.211 3.960 0.009 0.000 0.209 291 G C 0.195 175.124 174.900 0.047 0.000 1.165 291 G CA 0.083 45.198 45.100 0.024 0.000 0.776 291 G HN 0.482 nan 8.290 nan 0.000 0.541 292 T N 0.021 114.611 114.554 0.061 0.000 2.823 292 T HA 0.390 4.745 4.350 0.009 0.000 0.279 292 T C 1.251 175.992 174.700 0.068 0.000 0.998 292 T CA -0.369 61.763 62.100 0.054 0.000 0.994 292 T CB 2.006 70.896 68.868 0.036 0.000 0.960 292 T HN -0.047 nan 8.240 nan 0.000 0.448 293 T N 2.995 117.585 114.554 0.060 0.000 2.732 293 T HA 0.004 4.359 4.350 0.009 0.000 0.261 293 T C 1.088 175.822 174.700 0.057 0.000 1.040 293 T CA 0.848 62.989 62.100 0.068 0.000 1.145 293 T CB -0.075 68.826 68.868 0.054 0.000 0.866 293 T HN 0.425 nan 8.240 nan 0.000 0.427 294 N N 1.303 120.019 118.700 0.026 0.000 2.408 294 N HA 0.337 5.082 4.740 0.009 0.000 0.260 294 N C -0.698 174.816 175.510 0.006 0.000 1.242 294 N CA -0.686 52.365 53.050 0.001 0.000 0.959 294 N CB 0.264 38.725 38.487 -0.043 0.000 1.201 294 N HN 0.087 nan 8.380 nan 0.000 0.511 295 L N 1.152 122.368 121.223 -0.011 0.000 2.278 295 L HA 0.283 4.628 4.340 0.009 0.000 0.287 295 L C -0.188 176.670 176.870 -0.020 0.000 1.072 295 L CA 0.082 54.921 54.840 -0.001 0.000 0.819 295 L CB -0.189 41.866 42.059 -0.007 0.000 1.176 295 L HN 0.342 nan 8.230 nan 0.000 0.435 296 R N 6.033 126.525 120.500 -0.015 0.000 2.393 296 R HA 0.695 5.040 4.340 0.009 0.000 0.310 296 R C -1.246 175.055 176.300 0.002 0.000 0.968 296 R CA -0.754 55.327 56.100 -0.031 0.000 0.867 296 R CB 1.466 31.731 30.300 -0.057 0.000 1.124 296 R HN 0.611 nan 8.270 nan 0.000 0.450 297 L N 3.605 124.852 121.223 0.041 0.000 2.362 297 L HA 0.499 4.844 4.340 0.009 0.000 0.271 297 L C -2.352 174.577 176.870 0.098 0.000 1.002 297 L CA -2.687 52.214 54.840 0.101 0.000 0.818 297 L CB 2.332 44.510 42.059 0.198 0.000 1.298 297 L HN 0.252 nan 8.230 nan 0.000 0.420 298 P HA -0.052 nan 4.420 nan 0.000 0.264 298 P C 0.333 177.723 177.300 0.150 0.000 1.183 298 P CA 0.202 63.365 63.100 0.105 0.000 0.763 298 P CB 0.650 32.441 31.700 0.152 0.000 0.807 299 K N 4.003 124.475 120.400 0.121 0.000 2.071 299 K HA -0.311 4.014 4.320 0.009 0.000 0.217 299 K C 1.430 178.141 176.600 0.185 0.000 1.054 299 K CA 1.964 58.340 56.287 0.148 0.000 0.937 299 K CB -0.093 32.469 32.500 0.103 0.000 0.719 299 K HN 0.228 nan 8.250 nan 0.000 0.454 300 K N 0.199 120.677 120.400 0.129 0.000 2.148 300 K HA -0.067 4.258 4.320 0.009 0.000 0.204 300 K C 2.135 178.797 176.600 0.102 0.000 1.050 300 K CA 1.083 57.423 56.287 0.089 0.000 0.942 300 K CB -0.316 32.200 32.500 0.027 0.000 0.724 300 K HN 0.134 nan 8.250 nan 0.000 0.446 301 V N 0.919 120.921 119.914 0.146 0.000 2.453 301 V HA -0.173 3.952 4.120 0.009 0.000 0.247 301 V C 2.083 178.271 176.094 0.157 0.000 1.048 301 V CA 1.263 63.667 62.300 0.173 0.000 1.049 301 V CB -0.595 31.376 31.823 0.246 0.000 0.672 301 V HN 0.087 nan 8.190 nan 0.000 0.457 302 F N 1.609 121.595 119.950 0.061 0.000 2.102 302 F HA -0.185 4.347 4.527 0.009 0.000 0.298 302 F C 2.361 178.192 175.800 0.053 0.000 1.105 302 F CA 2.116 60.151 58.000 0.058 0.000 1.239 302 F CB -0.233 38.802 39.000 0.059 0.000 0.991 302 F HN 0.208 nan 8.300 nan 0.000 0.474 303 E N 0.143 120.374 120.200 0.052 0.000 2.110 303 E HA -0.193 4.162 4.350 0.009 0.000 0.193 303 E C 2.335 178.852 176.600 -0.139 0.000 0.988 303 E CA 1.084 57.441 56.400 -0.071 0.000 0.804 303 E CB -0.429 29.300 29.700 0.049 0.000 0.745 303 E HN 0.509 nan 8.360 nan 0.000 0.458 304 A N 1.277 124.056 122.820 -0.069 0.000 1.929 304 A HA 0.016 4.341 4.320 0.009 0.000 0.216 304 A C 2.343 179.864 177.584 -0.105 0.000 1.176 304 A CA 1.369 53.366 52.037 -0.066 0.000 0.628 304 A CB -0.439 18.558 19.000 -0.005 0.000 0.816 304 A HN 0.277 nan 8.150 nan 0.000 0.444 305 A N -0.506 122.243 122.820 -0.119 0.000 1.898 305 A HA 0.040 4.366 4.320 0.009 0.000 0.216 305 A C 2.173 179.631 177.584 -0.209 0.000 1.181 305 A CA 1.662 53.622 52.037 -0.128 0.000 0.620 305 A CB -0.837 18.108 19.000 -0.091 0.000 0.819 305 A HN 0.357 nan 8.150 nan 0.000 0.442 306 V N 0.354 120.042 119.914 -0.377 0.000 2.427 306 V HA -0.243 3.882 4.120 0.009 0.000 0.248 306 V C 2.505 178.314 176.094 -0.475 0.000 1.051 306 V CA 2.280 64.296 62.300 -0.474 0.000 1.048 306 V CB -0.636 30.784 31.823 -0.673 0.000 0.666 306 V HN 0.690 nan 8.190 nan 0.000 0.456 307 K N -0.062 120.135 120.400 -0.339 0.000 2.097 307 K HA -0.191 4.134 4.320 0.009 0.000 0.206 307 K C 2.451 178.918 176.600 -0.221 0.000 1.049 307 K CA 1.743 57.867 56.287 -0.272 0.000 0.933 307 K CB -0.235 32.159 32.500 -0.177 0.000 0.717 307 K HN 0.403 nan 8.250 nan 0.000 0.442 308 S N 0.363 115.961 115.700 -0.169 0.000 2.387 308 S HA -0.009 4.466 4.470 0.009 0.000 0.226 308 S C 1.854 176.400 174.600 -0.091 0.000 1.026 308 S CA 0.720 58.856 58.200 -0.106 0.000 0.972 308 S CB -0.165 62.996 63.200 -0.066 0.000 0.814 308 S HN 0.343 nan 8.310 nan 0.000 0.477 309 I N 1.049 121.550 120.570 -0.116 0.000 2.394 309 I HA -0.134 4.042 4.170 0.009 0.000 0.251 309 I C 2.416 178.488 176.117 -0.074 0.000 1.136 309 I CA 1.024 62.318 61.300 -0.010 0.000 1.425 309 I CB -0.234 37.821 38.000 0.092 0.000 1.079 309 I HN 0.255 nan 8.210 nan 0.000 0.425 310 K N 1.105 121.282 120.400 -0.372 0.000 2.057 310 K HA -0.097 4.228 4.320 0.009 0.000 0.206 310 K C 2.305 178.840 176.600 -0.108 0.000 1.050 310 K CA 1.455 57.528 56.287 -0.356 0.000 0.935 310 K CB -0.250 31.892 32.500 -0.596 0.000 0.715 310 K HN 0.276 nan 8.250 nan 0.000 0.439 311 A N 1.560 124.311 122.820 -0.116 0.000 1.902 311 A HA -0.096 4.229 4.320 0.009 0.000 0.217 311 A C 2.369 179.939 177.584 -0.023 0.000 1.181 311 A CA 1.788 53.788 52.037 -0.061 0.000 0.623 311 A CB -0.649 18.312 19.000 -0.064 0.000 0.818 311 A HN 0.326 nan 8.150 nan 0.000 0.443 312 A N 0.095 122.912 122.820 -0.005 0.000 1.969 312 A HA -0.010 4.315 4.320 0.009 0.000 0.218 312 A C 2.185 179.776 177.584 0.013 0.000 1.169 312 A CA 1.947 53.997 52.037 0.023 0.000 0.635 312 A CB -0.631 18.407 19.000 0.065 0.000 0.810 312 A HN 1.012 nan 8.150 nan 0.000 0.445 313 S N -0.110 115.597 115.700 0.012 0.000 2.582 313 S HA 0.073 4.548 4.470 0.009 0.000 0.234 313 S C 1.377 175.995 174.600 0.029 0.000 0.961 313 S CA 0.621 58.790 58.200 -0.052 0.000 0.953 313 S CB -0.455 62.635 63.200 -0.182 0.000 0.800 313 S HN 0.761 nan 8.310 nan 0.000 0.471 314 S N 1.945 117.657 115.700 0.021 0.000 2.493 314 S HA -0.173 4.302 4.470 0.009 0.000 0.243 314 S C 1.832 176.425 174.600 -0.011 0.000 0.991 314 S CA 1.369 59.579 58.200 0.016 0.000 0.957 314 S CB -1.525 61.672 63.200 -0.005 0.000 0.756 314 S HN 0.790 nan 8.310 nan 0.000 0.521 315 T N -1.072 113.467 114.554 -0.025 0.000 3.072 315 T HA 0.122 4.478 4.350 0.009 0.000 0.266 315 T C 0.341 175.000 174.700 -0.068 0.000 1.127 315 T CA 0.343 62.420 62.100 -0.039 0.000 1.107 315 T CB -0.357 68.490 68.868 -0.035 0.000 0.910 315 T HN 0.593 nan 8.240 nan 0.000 0.513 316 E N 0.631 120.773 120.200 -0.097 0.000 2.256 316 E HA 0.489 4.844 4.350 0.009 0.000 0.268 316 E C -1.297 175.051 176.600 -0.420 0.000 0.877 316 E CA -1.007 55.229 56.400 -0.273 0.000 0.757 316 E CB 2.040 31.549 29.700 -0.318 0.000 1.183 316 E HN 0.021 nan 8.360 nan 0.000 0.418 317 K N 2.735 122.871 120.400 -0.441 0.000 2.227 317 K HA 0.377 4.702 4.320 0.009 0.000 0.280 317 K C -1.640 174.645 176.600 -0.525 0.000 1.041 317 K CA -0.087 56.028 56.287 -0.286 0.000 0.905 317 K CB 0.320 32.745 32.500 -0.125 0.000 1.068 317 K HN 0.261 nan 8.250 nan 0.000 0.470 318 F N 5.605 125.642 119.950 0.145 0.000 2.508 318 F HA 0.436 4.968 4.527 0.009 0.000 0.325 318 F C -1.697 174.190 175.800 0.144 0.000 1.090 318 F CA -2.182 55.810 58.000 -0.013 0.000 0.945 318 F CB 1.508 40.301 39.000 -0.344 0.000 1.156 318 F HN 0.531 nan 8.300 nan 0.000 0.463 319 P HA 0.001 nan 4.420 nan 0.000 0.269 319 P C -0.117 177.376 177.300 0.322 0.000 1.209 319 P CA -0.058 63.168 63.100 0.210 0.000 0.776 319 P CB 1.175 32.946 31.700 0.118 0.000 0.876 320 D N 2.460 123.040 120.400 0.301 0.000 2.190 320 D HA -0.135 4.510 4.640 0.009 0.000 0.200 320 D C 2.174 178.650 176.300 0.292 0.000 0.992 320 D CA 1.912 56.116 54.000 0.340 0.000 0.854 320 D CB -0.864 40.072 40.800 0.227 0.000 0.936 320 D HN 0.656 nan 8.370 nan 0.000 0.462 321 G N 0.029 108.958 108.800 0.215 0.000 2.432 321 G HA2 -0.273 3.692 3.960 0.009 0.000 0.219 321 G HA3 -0.273 3.692 3.960 0.009 0.000 0.219 321 G C 1.426 176.437 174.900 0.184 0.000 1.135 321 G CA 0.314 45.520 45.100 0.176 0.000 0.767 321 G HN 0.258 nan 8.290 nan 0.000 0.550 322 F N 0.449 120.403 119.950 0.006 0.000 2.084 322 F HA 0.015 4.548 4.527 0.009 0.000 0.296 322 F C 2.267 177.998 175.800 -0.115 0.000 1.111 322 F CA 1.145 59.060 58.000 -0.142 0.000 1.224 322 F CB -0.408 38.363 39.000 -0.381 0.000 0.991 322 F HN 0.220 nan 8.300 nan 0.000 0.471 323 W N 0.567 121.861 121.300 -0.011 0.000 2.465 323 W HA -0.039 4.626 4.660 0.009 0.000 0.268 323 W C 1.798 178.436 176.519 0.199 0.000 1.242 323 W CA 0.422 57.677 57.345 -0.151 0.000 1.248 323 W CB -0.525 28.900 29.460 -0.058 0.000 1.118 323 W HN 0.009 nan 8.180 nan 0.000 0.587 324 L N 0.418 121.845 121.223 0.340 0.000 2.599 324 L HA 0.244 4.589 4.340 0.009 0.000 0.230 324 L C 1.913 178.900 176.870 0.196 0.000 1.141 324 L CA 0.644 55.658 54.840 0.289 0.000 0.877 324 L CB -0.965 41.217 42.059 0.205 0.000 1.009 324 L HN 0.244 nan 8.230 nan 0.000 0.447 325 G N 0.505 109.406 108.800 0.169 0.000 2.168 325 G HA2 -0.310 3.655 3.960 0.009 0.000 0.257 325 G HA3 -0.310 3.655 3.960 0.009 0.000 0.257 325 G C 0.696 175.635 174.900 0.064 0.000 0.997 325 G CA 0.761 45.915 45.100 0.090 0.000 0.708 325 G HN 0.527 nan 8.290 nan 0.000 0.520 326 E N -0.574 119.673 120.200 0.080 0.000 2.251 326 E HA 0.106 4.461 4.350 0.009 0.000 0.194 326 E C 1.329 177.979 176.600 0.083 0.000 0.964 326 E CA 0.820 57.264 56.400 0.075 0.000 0.868 326 E CB 0.138 29.884 29.700 0.077 0.000 0.828 326 E HN 0.845 nan 8.360 nan 0.000 0.481 327 Q N 1.311 121.176 119.800 0.109 0.000 2.345 327 Q HA 0.462 4.807 4.340 0.009 0.000 0.268 327 Q C -0.561 175.545 176.000 0.177 0.000 1.054 327 Q CA -1.215 54.660 55.803 0.119 0.000 0.835 327 Q CB 1.631 30.433 28.738 0.106 0.000 1.339 327 Q HN -0.044 nan 8.270 nan 0.000 0.447 328 L N 0.360 121.659 121.223 0.127 0.000 2.439 328 L HA 0.720 5.066 4.340 0.009 0.000 0.261 328 L C -0.193 176.716 176.870 0.065 0.000 1.153 328 L CA -0.704 54.220 54.840 0.140 0.000 0.808 328 L CB 0.817 42.919 42.059 0.071 0.000 1.126 328 L HN 0.555 nan 8.230 nan 0.000 0.460 329 V N -1.631 118.281 119.914 -0.003 0.000 2.735 329 V HA 0.828 4.953 4.120 0.009 0.000 0.310 329 V C -0.387 175.495 176.094 -0.354 0.000 1.061 329 V CA -0.572 61.543 62.300 -0.308 0.000 0.913 329 V CB 1.039 32.468 31.823 -0.655 0.000 1.005 329 V HN 1.060 nan 8.190 nan 0.000 0.428 330 c N 4.040 122.349 118.600 -0.485 0.000 2.634 330 c HA 0.788 5.364 4.570 0.009 0.000 0.313 330 c C -0.715 173.101 174.090 -0.456 0.000 1.198 330 c CA -0.463 55.682 56.329 -0.306 0.000 1.605 330 c CB 1.557 43.980 42.510 -0.145 0.000 2.196 330 c HN 0.985 nan 8.230 nan 0.000 0.486 331 W N 1.060 122.383 121.300 0.038 0.000 2.864 331 W HA 0.419 5.084 4.660 0.009 0.000 0.343 331 W C -0.114 176.413 176.519 0.013 0.000 1.109 331 W CA -0.461 56.895 57.345 0.019 0.000 1.192 331 W CB 1.155 30.620 29.460 0.009 0.000 1.426 331 W HN 0.713 nan 8.180 nan 0.000 0.529 332 Q N 1.637 121.579 119.800 0.237 0.000 2.333 332 Q HA 0.246 4.591 4.340 0.009 0.000 0.299 332 Q C 0.437 176.519 176.000 0.136 0.000 1.067 332 Q CA 0.158 56.042 55.803 0.134 0.000 0.943 332 Q CB 0.842 29.641 28.738 0.101 0.000 1.233 332 Q HN 0.481 nan 8.270 nan 0.000 0.401 333 A N 3.280 126.155 122.820 0.092 0.000 2.592 333 A HA 0.221 4.546 4.320 0.009 0.000 0.250 333 A C 1.275 178.908 177.584 0.081 0.000 1.017 333 A CA 0.931 53.017 52.037 0.080 0.000 0.794 333 A CB -1.005 18.021 19.000 0.044 0.000 0.917 333 A HN 1.431 nan 8.150 nan 0.000 0.515 334 G N 1.774 110.633 108.800 0.099 0.000 2.184 334 G HA2 -0.279 3.686 3.960 0.009 0.000 0.264 334 G HA3 -0.279 3.686 3.960 0.009 0.000 0.264 334 G C 0.899 175.839 174.900 0.066 0.000 0.975 334 G CA 1.336 46.492 45.100 0.093 0.000 0.642 334 G HN 2.225 nan 8.290 nan 0.000 0.536 335 T N -1.356 113.225 114.554 0.045 0.000 3.145 335 T HA 0.411 4.766 4.350 0.009 0.000 0.255 335 T C 0.885 175.428 174.700 -0.262 0.000 1.039 335 T CA 0.881 62.963 62.100 -0.032 0.000 0.928 335 T CB 0.202 69.090 68.868 0.034 0.000 1.029 335 T HN 0.366 nan 8.240 nan 0.000 0.554 336 T N 6.074 120.400 114.554 -0.381 0.000 2.822 336 T HA 0.132 4.487 4.350 0.009 0.000 0.288 336 T C -1.986 172.041 174.700 -1.121 0.000 0.991 336 T CA -0.494 60.956 62.100 -1.082 0.000 1.176 336 T CB 0.643 68.755 68.868 -1.261 0.000 0.951 336 T HN 0.280 nan 8.240 nan 0.000 0.526 337 P HA 0.100 nan 4.420 nan 0.000 0.220 337 P C 0.303 177.434 177.300 -0.281 0.000 1.806 337 P CA -0.382 62.395 63.100 -0.538 0.000 0.976 337 P CB -0.303 31.158 31.700 -0.399 0.000 1.952 338 W N 2.286 123.508 121.300 -0.131 0.000 2.308 338 W HA -0.280 4.385 4.660 0.009 0.000 0.301 338 W C 2.107 178.684 176.519 0.097 0.000 1.220 338 W CA 1.608 58.933 57.345 -0.034 0.000 1.240 338 W CB -1.505 27.920 29.460 -0.059 0.000 1.142 338 W HN 0.311 nan 8.180 nan 0.000 0.521 339 N N 1.489 120.350 118.700 0.268 0.000 2.453 339 N HA -0.169 4.576 4.740 0.009 0.000 0.183 339 N C 1.424 177.009 175.510 0.125 0.000 1.041 339 N CA 1.788 54.942 53.050 0.174 0.000 0.900 339 N CB -0.947 37.583 38.487 0.071 0.000 0.961 339 N HN 0.421 nan 8.380 nan 0.000 0.443 340 I N -4.090 116.536 120.570 0.093 0.000 3.226 340 I HA 0.244 4.420 4.170 0.009 0.000 0.277 340 I C -0.419 175.680 176.117 -0.031 0.000 1.243 340 I CA -0.222 61.070 61.300 -0.013 0.000 1.459 340 I CB -0.227 37.705 38.000 -0.114 0.000 1.093 340 I HN -0.162 nan 8.210 nan 0.000 0.453 341 F N 4.162 124.206 119.950 0.158 0.000 2.396 341 F HA 0.493 5.025 4.527 0.009 0.000 0.343 341 F C -1.924 174.030 175.800 0.257 0.000 1.104 341 F CA -2.524 55.626 58.000 0.251 0.000 1.161 341 F CB 0.483 39.644 39.000 0.269 0.000 1.146 341 F HN -0.113 nan 8.300 nan 0.000 0.522 342 P HA 0.190 nan 4.420 nan 0.000 0.276 342 P C -0.785 176.753 177.300 0.397 0.000 1.244 342 P CA -0.269 63.031 63.100 0.334 0.000 0.801 342 P CB 1.748 33.590 31.700 0.237 0.000 1.006 343 V N 0.465 120.539 119.914 0.266 0.000 2.953 343 V HA 0.478 4.604 4.120 0.009 0.000 0.304 343 V C 0.166 176.382 176.094 0.203 0.000 1.073 343 V CA -0.542 61.909 62.300 0.252 0.000 1.064 343 V CB 0.328 32.245 31.823 0.156 0.000 1.047 343 V HN 0.323 nan 8.190 nan 0.000 0.478 344 I N 2.468 123.149 120.570 0.185 0.000 2.436 344 I HA 0.465 4.641 4.170 0.009 0.000 0.289 344 I C -0.159 175.975 176.117 0.029 0.000 1.010 344 I CA -0.181 61.166 61.300 0.079 0.000 1.098 344 I CB 2.032 40.054 38.000 0.038 0.000 1.266 344 I HN 0.700 nan 8.210 nan 0.000 0.434 345 S N 7.066 122.750 115.700 -0.026 0.000 2.478 345 S HA 0.623 5.098 4.470 0.009 0.000 0.312 345 S C -0.454 174.060 174.600 -0.143 0.000 1.094 345 S CA -0.615 57.520 58.200 -0.109 0.000 1.081 345 S CB 1.321 64.439 63.200 -0.137 0.000 1.007 345 S HN 0.355 nan 8.310 nan 0.000 0.475 346 L N 3.817 124.891 121.223 -0.249 0.000 2.298 346 L HA 0.481 4.827 4.340 0.009 0.000 0.284 346 L C -1.254 175.385 176.870 -0.385 0.000 1.013 346 L CA -0.797 53.879 54.840 -0.273 0.000 0.824 346 L CB 0.580 42.458 42.059 -0.302 0.000 1.221 346 L HN 0.604 nan 8.230 nan 0.000 0.418 347 Y N 3.996 124.045 120.300 -0.419 0.000 2.313 347 Y HA 0.489 5.045 4.550 0.009 0.000 0.332 347 Y C 0.132 175.746 175.900 -0.476 0.000 1.071 347 Y CA -0.393 57.431 58.100 -0.460 0.000 1.169 347 Y CB 0.989 39.226 38.460 -0.371 0.000 1.192 347 Y HN 0.366 nan 8.280 nan 0.000 0.487 348 L N 4.147 125.012 121.223 -0.595 0.000 2.342 348 L HA 0.475 4.820 4.340 0.009 0.000 0.271 348 L C 0.057 176.715 176.870 -0.354 0.000 1.008 348 L CA -1.095 53.417 54.840 -0.547 0.000 0.818 348 L CB 1.801 43.360 42.059 -0.832 0.000 1.296 348 L HN 0.616 nan 8.230 nan 0.000 0.427 349 M N 1.692 121.237 119.600 -0.091 0.000 2.261 349 M HA 0.143 4.628 4.480 0.009 0.000 0.350 349 M C 0.486 176.902 176.300 0.192 0.000 1.343 349 M CA 0.429 55.763 55.300 0.057 0.000 1.003 349 M CB 0.535 33.186 32.600 0.085 0.000 1.848 349 M HN 0.735 nan 8.290 nan 0.000 0.456 350 G N 3.423 112.387 108.800 0.272 0.000 2.537 350 G HA2 0.234 4.199 3.960 0.009 0.000 0.297 350 G HA3 0.234 4.199 3.960 0.009 0.000 0.297 350 G C 0.039 175.112 174.900 0.289 0.000 1.310 350 G CA -0.450 44.907 45.100 0.428 0.000 1.027 350 G HN 0.886 nan 8.290 nan 0.000 0.505 351 E N -1.472 118.885 120.200 0.261 0.000 2.371 351 E HA 0.033 4.389 4.350 0.009 0.000 0.194 351 E C 0.269 176.940 176.600 0.119 0.000 1.012 351 E CA 0.173 56.667 56.400 0.158 0.000 0.860 351 E CB 0.474 30.236 29.700 0.103 0.000 0.811 351 E HN 0.070 nan 8.360 nan 0.000 0.502 352 V N 2.135 122.134 119.914 0.141 0.000 2.427 352 V HA 0.078 4.203 4.120 0.009 0.000 0.286 352 V C 0.379 176.539 176.094 0.110 0.000 1.034 352 V CA -0.574 61.791 62.300 0.109 0.000 0.893 352 V CB 1.592 33.481 31.823 0.111 0.000 0.982 352 V HN 0.045 nan 8.190 nan 0.000 0.452 353 T N 5.606 120.209 114.554 0.082 0.000 2.867 353 T HA -0.041 4.315 4.350 0.009 0.000 0.290 353 T C 1.017 175.765 174.700 0.081 0.000 1.025 353 T CA 0.669 62.813 62.100 0.073 0.000 1.146 353 T CB -0.318 68.583 68.868 0.054 0.000 1.024 353 T HN 0.884 nan 8.240 nan 0.000 0.519 354 N N 0.569 119.317 118.700 0.080 0.000 2.753 354 N HA -0.178 4.567 4.740 0.009 0.000 0.251 354 N C -0.074 175.499 175.510 0.106 0.000 1.097 354 N CA 1.055 54.153 53.050 0.080 0.000 0.786 354 N CB -0.773 37.752 38.487 0.063 0.000 1.137 354 N HN 0.855 nan 8.380 nan 0.000 0.566 355 Q N 0.670 120.552 119.800 0.135 0.000 2.333 355 Q HA 0.568 4.913 4.340 0.009 0.000 0.267 355 Q C -0.492 175.643 176.000 0.225 0.000 1.012 355 Q CA -0.498 55.414 55.803 0.182 0.000 0.824 355 Q CB 1.398 30.254 28.738 0.197 0.000 1.290 355 Q HN 0.302 nan 8.270 nan 0.000 0.449 356 S N 2.515 118.369 115.700 0.256 0.000 2.709 356 S HA 0.873 5.348 4.470 0.009 0.000 0.302 356 S C -0.809 173.985 174.600 0.323 0.000 1.127 356 S CA -0.736 57.614 58.200 0.249 0.000 0.905 356 S CB 1.133 64.443 63.200 0.183 0.000 1.151 356 S HN 0.601 nan 8.310 nan 0.000 0.510 357 F N -1.399 118.592 119.950 0.069 0.000 2.664 357 F HA 0.875 5.407 4.527 0.008 0.000 0.317 357 F C -0.699 174.929 175.800 -0.286 0.000 1.108 357 F CA -1.321 56.565 58.000 -0.191 0.000 0.957 357 F CB 1.410 40.080 39.000 -0.551 0.000 1.365 357 F HN 0.932 nan 8.300 nan 0.000 0.475 358 R N 2.039 122.303 120.500 -0.393 0.000 2.750 358 R HA 0.840 5.185 4.340 0.009 0.000 0.281 358 R C -1.483 174.544 176.300 -0.455 0.000 0.972 358 R CA -0.953 54.680 56.100 -0.778 0.000 0.912 358 R CB 2.516 31.977 30.300 -1.398 0.000 1.187 358 R HN 0.992 nan 8.270 nan 0.000 0.464 359 I N -0.796 119.457 120.570 -0.528 0.000 2.433 359 I HA 0.529 4.704 4.170 0.009 0.000 0.292 359 I C -1.083 174.913 176.117 -0.201 0.000 1.001 359 I CA -0.719 60.322 61.300 -0.432 0.000 1.119 359 I CB 2.515 39.945 38.000 -0.951 0.000 1.289 359 I HN 0.512 nan 8.210 nan 0.000 0.438 360 T N 7.503 122.093 114.554 0.059 0.000 2.812 360 T HA 0.616 4.971 4.350 0.009 0.000 0.282 360 T C -0.098 174.731 174.700 0.214 0.000 0.990 360 T CA -0.451 61.701 62.100 0.086 0.000 0.960 360 T CB 1.413 70.296 68.868 0.025 0.000 0.948 360 T HN 0.643 nan 8.240 nan 0.000 0.438 361 I N 0.854 121.540 120.570 0.193 0.000 2.750 361 I HA 0.727 4.903 4.170 0.009 0.000 0.308 361 I C -0.943 175.277 176.117 0.171 0.000 1.016 361 I CA -1.363 60.037 61.300 0.166 0.000 1.098 361 I CB 1.333 39.467 38.000 0.224 0.000 1.279 361 I HN 0.408 nan 8.210 nan 0.000 0.454 362 L N 3.128 124.402 121.223 0.085 0.000 2.331 362 L HA 0.515 4.860 4.340 0.009 0.000 0.268 362 L C -1.504 175.254 176.870 -0.187 0.000 1.015 362 L CA -1.722 53.137 54.840 0.031 0.000 0.807 362 L CB 1.563 43.597 42.059 -0.042 0.000 1.293 362 L HN 0.460 nan 8.230 nan 0.000 0.451 363 P HA -0.158 nan 4.420 nan 0.000 0.225 363 P C 0.760 177.757 177.300 -0.504 0.000 1.148 363 P CA 1.109 63.603 63.100 -1.008 0.000 0.779 363 P CB 0.359 31.783 31.700 -0.460 0.000 0.780 364 Q N -0.407 119.112 119.800 -0.469 0.000 2.364 364 Q HA -0.144 4.201 4.340 0.009 0.000 0.209 364 Q C 2.125 177.989 176.000 -0.226 0.000 0.977 364 Q CA 1.433 56.901 55.803 -0.558 0.000 0.885 364 Q CB -0.426 27.837 28.738 -0.792 0.000 0.941 364 Q HN 0.328 nan 8.270 nan 0.000 0.464 365 Q N -1.641 118.057 119.800 -0.169 0.000 2.200 365 Q HA -0.017 4.328 4.340 0.009 0.000 0.197 365 Q C 1.271 177.297 176.000 0.043 0.000 0.953 365 Q CA 0.940 56.724 55.803 -0.031 0.000 0.851 365 Q CB -0.086 28.665 28.738 0.020 0.000 0.938 365 Q HN 0.684 nan 8.270 nan 0.000 0.488 366 Y N -1.174 119.153 120.300 0.044 0.000 2.490 366 Y HA 0.383 4.938 4.550 0.009 0.000 0.281 366 Y C -0.175 175.742 175.900 0.028 0.000 1.174 366 Y CA -0.278 57.831 58.100 0.015 0.000 1.295 366 Y CB -0.134 38.329 38.460 0.005 0.000 1.062 366 Y HN -0.165 nan 8.280 nan 0.000 0.522 367 L N 3.011 124.235 121.223 0.002 0.000 2.276 367 L HA 0.444 4.790 4.340 0.009 0.000 0.286 367 L C -0.002 177.030 176.870 0.270 0.000 1.024 367 L CA -0.715 54.197 54.840 0.119 0.000 0.826 367 L CB 1.408 43.383 42.059 -0.140 0.000 1.211 367 L HN 0.084 nan 8.230 nan 0.000 0.422 368 R N 5.099 125.770 120.500 0.285 0.000 2.234 368 R HA 0.350 4.696 4.340 0.009 0.000 0.324 368 R C -2.452 174.022 176.300 0.290 0.000 1.054 368 R CA -1.497 54.751 56.100 0.247 0.000 0.912 368 R CB 1.030 31.416 30.300 0.143 0.000 1.030 368 R HN 0.231 nan 8.270 nan 0.000 0.455 369 P HA -0.075 nan 4.420 nan 0.000 0.264 369 P C -1.248 176.045 177.300 -0.012 0.000 1.193 369 P CA 0.067 63.185 63.100 0.030 0.000 0.763 369 P CB 0.859 32.594 31.700 0.058 0.000 0.810 370 V N 0.426 120.291 119.914 -0.082 0.000 2.925 370 V HA 0.591 4.716 4.120 0.009 0.000 0.311 370 V C -0.442 175.618 176.094 -0.058 0.000 1.104 370 V CA -1.378 60.901 62.300 -0.035 0.000 0.954 370 V CB 2.170 33.997 31.823 0.006 0.000 1.022 370 V HN 0.194 nan 8.190 nan 0.000 0.427 371 E N 2.236 122.419 120.200 -0.028 0.000 2.344 371 E HA 0.230 4.585 4.350 0.009 0.000 0.270 371 E C -0.288 176.296 176.600 -0.026 0.000 1.021 371 E CA 0.167 56.553 56.400 -0.024 0.000 0.887 371 E CB 0.907 30.601 29.700 -0.011 0.000 0.997 371 E HN 0.913 nan 8.360 nan 0.000 0.429 372 D N 2.879 123.260 120.400 -0.030 0.000 2.455 372 D HA -0.069 4.576 4.640 0.009 0.000 0.241 372 D C 0.705 176.995 176.300 -0.018 0.000 1.138 372 D CA -0.009 53.975 54.000 -0.027 0.000 0.877 372 D CB 0.980 41.763 40.800 -0.028 0.000 1.187 372 D HN 0.289 nan 8.370 nan 0.000 0.451 373 V N 3.244 123.149 119.914 -0.015 0.000 3.099 373 V HA -0.176 3.950 4.120 0.009 0.000 0.269 373 V C 1.744 177.832 176.094 -0.011 0.000 1.150 373 V CA 2.052 64.346 62.300 -0.010 0.000 1.165 373 V CB -0.994 30.825 31.823 -0.007 0.000 0.756 373 V HN 0.687 nan 8.190 nan 0.000 0.527 374 A N -0.753 122.059 122.820 -0.013 0.000 2.470 374 A HA 0.303 4.628 4.320 0.009 0.000 0.251 374 A C 1.524 179.101 177.584 -0.011 0.000 1.245 374 A CA 0.881 52.911 52.037 -0.012 0.000 0.932 374 A CB -0.128 18.864 19.000 -0.013 0.000 1.037 374 A HN 0.861 nan 8.150 nan 0.000 0.522 375 T N -1.750 112.796 114.554 -0.012 0.000 6.478 375 T HA -0.314 4.041 4.350 0.009 0.000 0.314 375 T C 0.942 175.636 174.700 -0.010 0.000 1.477 375 T CA 1.362 63.456 62.100 -0.010 0.000 2.503 375 T CB -2.988 65.874 68.868 -0.009 0.000 2.322 375 T HN 1.793 nan 8.240 nan 0.000 1.095 376 S N 1.035 116.728 115.700 -0.010 0.000 2.817 376 S HA 0.067 4.543 4.470 0.009 0.000 0.252 376 S C 1.119 175.716 174.600 -0.006 0.000 1.397 376 S CA 0.336 58.531 58.200 -0.008 0.000 0.986 376 S CB 0.158 63.353 63.200 -0.009 0.000 0.947 376 S HN 0.673 nan 8.310 nan 0.000 0.554 377 Q N 0.201 120.000 119.800 -0.001 0.000 2.280 377 Q HA 0.198 4.543 4.340 0.009 0.000 0.201 377 Q C -0.702 175.307 176.000 0.015 0.000 0.890 377 Q CA -0.216 55.589 55.803 0.003 0.000 0.947 377 Q CB 0.043 28.782 28.738 0.002 0.000 1.081 377 Q HN 0.571 nan 8.270 nan 0.000 0.502 378 D N 1.632 122.041 120.400 0.015 0.000 2.362 378 D HA 0.058 4.703 4.640 0.009 0.000 0.242 378 D C -0.421 175.898 176.300 0.031 0.000 1.132 378 D CA 0.332 54.354 54.000 0.036 0.000 0.907 378 D CB 0.720 41.532 40.800 0.021 0.000 1.195 378 D HN -0.067 nan 8.370 nan 0.000 0.429 379 D N 0.730 121.180 120.400 0.084 0.000 2.317 379 D HA 0.249 4.895 4.640 0.009 0.000 0.234 379 D C -0.375 175.912 176.300 -0.021 0.000 1.112 379 D CA -0.154 53.867 54.000 0.034 0.000 0.840 379 D CB 0.657 41.571 40.800 0.190 0.000 1.078 379 D HN 0.172 nan 8.370 nan 0.000 0.486 380 c N 2.617 121.030 118.600 -0.311 0.000 2.614 380 c HA 0.697 5.273 4.570 0.009 0.000 0.320 380 c C -0.701 173.060 174.090 -0.548 0.000 1.200 380 c CA -0.765 55.421 56.329 -0.238 0.000 1.700 380 c CB 0.379 42.823 42.510 -0.111 0.000 2.275 380 c HN 0.555 nan 8.230 nan 0.000 0.492 381 Y N -0.299 120.081 120.300 0.134 0.000 2.597 381 Y HA 0.548 5.103 4.550 0.009 0.000 0.340 381 Y C -0.125 175.901 175.900 0.210 0.000 1.097 381 Y CA -1.011 57.195 58.100 0.176 0.000 1.037 381 Y CB 1.263 39.855 38.460 0.220 0.000 1.305 381 Y HN 0.440 nan 8.280 nan 0.000 0.463 382 K N 1.071 121.682 120.400 0.351 0.000 2.203 382 K HA 0.400 4.725 4.320 0.009 0.000 0.251 382 K C -1.486 175.243 176.600 0.215 0.000 0.944 382 K CA -0.958 55.483 56.287 0.257 0.000 0.829 382 K CB 2.043 34.627 32.500 0.139 0.000 1.125 382 K HN 0.524 nan 8.250 nan 0.000 0.430 383 F N 2.009 121.800 119.950 -0.264 0.000 2.502 383 F HA 0.151 4.683 4.527 0.009 0.000 0.371 383 F C 0.437 176.187 175.800 -0.083 0.000 1.083 383 F CA -0.568 57.205 58.000 -0.379 0.000 1.174 383 F CB 0.434 38.786 39.000 -1.079 0.000 1.096 383 F HN 0.624 nan 8.300 nan 0.000 0.545 384 A N 8.063 130.726 122.820 -0.262 0.000 2.797 384 A HA 0.413 4.738 4.320 0.009 0.000 0.287 384 A C 0.024 177.413 177.584 -0.324 0.000 1.369 384 A CA -0.229 51.688 52.037 -0.201 0.000 0.968 384 A CB -1.119 17.869 19.000 -0.019 0.000 1.069 384 A HN 0.630 nan 8.150 nan 0.000 0.571 385 I N 1.083 121.237 120.570 -0.695 0.000 2.436 385 I HA 0.404 4.579 4.170 0.009 0.000 0.289 385 I C -0.099 175.948 176.117 -0.117 0.000 1.010 385 I CA -0.376 60.666 61.300 -0.430 0.000 1.098 385 I CB 2.323 39.975 38.000 -0.581 0.000 1.266 385 I HN 0.312 nan 8.210 nan 0.000 0.434 386 S N 4.325 119.983 115.700 -0.070 0.000 2.618 386 S HA 0.436 4.911 4.470 0.009 0.000 0.277 386 S C -0.905 173.344 174.600 -0.585 0.000 1.138 386 S CA -0.908 57.090 58.200 -0.336 0.000 0.844 386 S CB 1.984 65.049 63.200 -0.225 0.000 1.127 386 S HN 0.652 nan 8.310 nan 0.000 0.474 387 Q N 0.613 119.789 119.800 -1.038 0.000 2.352 387 Q HA 0.487 4.833 4.340 0.009 0.000 0.260 387 Q C -0.612 175.220 176.000 -0.281 0.000 0.976 387 Q CA -0.033 55.360 55.803 -0.683 0.000 0.881 387 Q CB 0.767 29.109 28.738 -0.660 0.000 1.235 387 Q HN 0.746 nan 8.270 nan 0.000 0.419 388 S N 0.968 116.578 115.700 -0.150 0.000 2.548 388 S HA 0.400 4.875 4.470 0.009 0.000 0.286 388 S C -0.149 174.406 174.600 -0.076 0.000 1.098 388 S CA -0.206 57.932 58.200 -0.102 0.000 0.930 388 S CB 1.590 64.738 63.200 -0.086 0.000 1.070 388 S HN 0.719 nan 8.310 nan 0.000 0.480 389 S N 1.047 116.697 115.700 -0.083 0.000 2.559 389 S HA 0.125 4.600 4.470 0.009 0.000 0.226 389 S C 0.793 175.307 174.600 -0.143 0.000 1.000 389 S CA 0.404 58.555 58.200 -0.082 0.000 0.948 389 S CB -0.088 63.082 63.200 -0.050 0.000 0.870 389 S HN 0.859 nan 8.310 nan 0.000 0.497 390 T N -1.559 112.905 114.554 -0.149 0.000 3.228 390 T HA 0.619 4.975 4.350 0.009 0.000 0.278 390 T C 0.872 175.444 174.700 -0.213 0.000 1.014 390 T CA 0.081 62.071 62.100 -0.182 0.000 0.904 390 T CB -0.011 68.767 68.868 -0.150 0.000 1.110 390 T HN 1.253 nan 8.240 nan 0.000 0.541 391 G N 1.049 109.727 108.800 -0.205 0.000 2.655 391 G HA2 -0.039 3.927 3.960 0.009 0.000 0.680 391 G HA3 -0.039 3.927 3.960 0.009 0.000 0.680 391 G C -0.467 174.378 174.900 -0.091 0.000 1.302 391 G CA -0.677 44.329 45.100 -0.158 0.000 0.872 391 G HN 0.463 nan 8.290 nan 0.000 0.540 392 T N 0.114 114.642 114.554 -0.043 0.000 2.884 392 T HA 0.486 4.841 4.350 0.009 0.000 0.298 392 T C 0.352 175.026 174.700 -0.045 0.000 0.998 392 T CA 0.221 62.310 62.100 -0.018 0.000 1.124 392 T CB 1.247 70.124 68.868 0.016 0.000 0.931 392 T HN 1.165 nan 8.240 nan 0.000 0.531 393 V N 5.143 125.036 119.914 -0.033 0.000 2.443 393 V HA 0.318 4.443 4.120 0.009 0.000 0.293 393 V C -0.057 176.044 176.094 0.013 0.000 1.021 393 V CA -0.737 61.546 62.300 -0.028 0.000 0.848 393 V CB 1.471 33.267 31.823 -0.045 0.000 0.998 393 V HN 0.899 nan 8.190 nan 0.000 0.424 394 M N 4.564 124.191 119.600 0.045 0.000 2.497 394 M HA 0.386 4.871 4.480 0.009 0.000 0.336 394 M C 0.987 177.348 176.300 0.102 0.000 1.378 394 M CA 0.155 55.502 55.300 0.078 0.000 1.375 394 M CB 0.519 33.182 32.600 0.104 0.000 1.337 394 M HN 0.793 nan 8.290 nan 0.000 0.461 395 G N 1.086 109.937 108.800 0.084 0.000 2.535 395 G HA2 0.466 4.431 3.960 0.009 0.000 0.282 395 G HA3 0.466 4.431 3.960 0.009 0.000 0.282 395 G C 0.882 175.854 174.900 0.118 0.000 1.350 395 G CA -0.048 45.107 45.100 0.091 0.000 1.039 395 G HN 0.733 nan 8.290 nan 0.000 0.509 396 A N -1.094 121.801 122.820 0.125 0.000 1.940 396 A HA -0.059 4.266 4.320 0.009 0.000 0.219 396 A C 2.571 180.241 177.584 0.144 0.000 1.176 396 A CA 2.971 55.100 52.037 0.154 0.000 0.631 396 A CB -0.955 18.181 19.000 0.227 0.000 0.814 396 A HN 1.346 nan 8.150 nan 0.000 0.446 397 V N -2.336 117.654 119.914 0.127 0.000 2.626 397 V HA -0.149 3.976 4.120 0.009 0.000 0.252 397 V C 2.014 178.182 176.094 0.124 0.000 1.067 397 V CA 1.590 63.960 62.300 0.116 0.000 1.081 397 V CB -0.818 31.067 31.823 0.102 0.000 0.686 397 V HN 0.415 nan 8.190 nan 0.000 0.468 398 I N -0.087 120.573 120.570 0.151 0.000 2.400 398 I HA -0.023 4.152 4.170 0.009 0.000 0.248 398 I C 2.637 178.931 176.117 0.296 0.000 1.109 398 I CA 1.603 63.034 61.300 0.218 0.000 1.425 398 I CB -0.913 37.210 38.000 0.205 0.000 1.094 398 I HN 0.323 nan 8.210 nan 0.000 0.425 399 M N 0.248 119.988 119.600 0.234 0.000 2.358 399 M HA -0.175 4.310 4.480 0.009 0.000 0.264 399 M C 1.802 178.179 176.300 0.127 0.000 1.064 399 M CA 1.398 56.835 55.300 0.228 0.000 1.093 399 M CB -0.501 32.184 32.600 0.143 0.000 1.401 399 M HN 0.218 nan 8.290 nan 0.000 0.440 400 E N 0.091 120.326 120.200 0.060 0.000 2.338 400 E HA -0.098 4.257 4.350 0.009 0.000 0.197 400 E C 1.966 178.517 176.600 -0.082 0.000 1.007 400 E CA 0.801 57.193 56.400 -0.013 0.000 0.849 400 E CB -0.166 29.544 29.700 0.016 0.000 0.774 400 E HN 0.625 nan 8.360 nan 0.000 0.506 401 G N -0.130 108.536 108.800 -0.224 0.000 2.939 401 G HA2 0.086 4.051 3.960 0.009 0.000 0.210 401 G HA3 0.086 4.051 3.960 0.009 0.000 0.210 401 G C 0.141 174.410 174.900 -1.051 0.000 1.160 401 G CA -0.054 44.636 45.100 -0.683 0.000 0.770 401 G HN -0.006 nan 8.290 nan 0.000 0.543 402 F N -2.277 117.713 119.950 0.066 0.000 2.629 402 F HA 0.479 5.011 4.527 0.009 0.000 0.316 402 F C -0.958 174.904 175.800 0.103 0.000 1.081 402 F CA -1.756 56.297 58.000 0.089 0.000 0.954 402 F CB 1.463 40.563 39.000 0.167 0.000 1.337 402 F HN -0.104 nan 8.300 nan 0.000 0.474 403 Y N 2.212 122.589 120.300 0.127 0.000 2.350 403 Y HA 0.640 5.195 4.550 0.009 0.000 0.340 403 Y C -0.977 174.812 175.900 -0.184 0.000 1.006 403 Y CA -1.442 56.643 58.100 -0.025 0.000 1.166 403 Y CB 0.742 39.188 38.460 -0.022 0.000 1.168 403 Y HN 0.294 nan 8.280 nan 0.000 0.502 404 V N 7.496 127.135 119.914 -0.459 0.000 2.384 404 V HA 0.352 4.478 4.120 0.009 0.000 0.287 404 V C -0.609 174.906 176.094 -0.964 0.000 1.020 404 V CA -1.025 60.777 62.300 -0.830 0.000 0.850 404 V CB 1.314 32.711 31.823 -0.710 0.000 0.987 404 V HN 0.554 nan 8.190 nan 0.000 0.436 405 V N 5.665 124.938 119.914 -1.069 0.000 2.350 405 V HA 0.409 4.534 4.120 0.009 0.000 0.276 405 V C -0.395 175.179 176.094 -0.866 0.000 1.028 405 V CA -0.268 61.532 62.300 -0.832 0.000 0.860 405 V CB 0.940 32.396 31.823 -0.613 0.000 0.990 405 V HN 0.708 nan 8.190 nan 0.000 0.453 406 F N 3.002 122.428 119.950 -0.874 0.000 2.384 406 F HA 0.297 4.829 4.527 0.010 0.000 0.359 406 F C 0.713 176.133 175.800 -0.634 0.000 1.143 406 F CA -0.451 56.967 58.000 -0.969 0.000 1.216 406 F CB 0.565 38.435 39.000 -1.883 0.000 1.512 406 F HN 0.424 nan 8.300 nan 0.000 0.573 407 D N 3.164 123.434 120.400 -0.216 0.000 2.522 407 D HA 0.134 4.779 4.640 0.009 0.000 0.218 407 D C 1.313 177.627 176.300 0.023 0.000 1.149 407 D CA -0.019 53.929 54.000 -0.086 0.000 0.981 407 D CB 0.343 41.102 40.800 -0.069 0.000 1.041 407 D HN 0.442 nan 8.370 nan 0.000 0.518 408 R N 1.765 122.313 120.500 0.080 0.000 2.092 408 R HA -0.059 4.286 4.340 0.009 0.000 0.231 408 R C 2.085 178.491 176.300 0.176 0.000 1.119 408 R CA 1.329 57.569 56.100 0.233 0.000 0.970 408 R CB -0.014 30.466 30.300 0.300 0.000 0.864 408 R HN 0.361 nan 8.270 nan 0.000 0.440 409 A N 1.126 124.017 122.820 0.119 0.000 1.972 409 A HA -0.140 4.185 4.320 0.009 0.000 0.219 409 A C 1.721 179.331 177.584 0.043 0.000 1.169 409 A CA 1.263 53.351 52.037 0.085 0.000 0.635 409 A CB -0.147 18.893 19.000 0.067 0.000 0.810 409 A HN 0.220 nan 8.150 nan 0.000 0.446 410 R N -1.672 118.836 120.500 0.013 0.000 2.509 410 R HA 0.210 4.555 4.340 0.009 0.000 0.300 410 R C 0.055 176.355 176.300 0.000 0.000 0.985 410 R CA 0.234 56.318 56.100 -0.026 0.000 1.092 410 R CB 0.139 30.374 30.300 -0.108 0.000 1.237 410 R HN 0.466 nan 8.270 nan 0.000 0.546 411 K N 2.140 122.575 120.400 0.058 0.000 3.257 411 K HA -0.237 4.088 4.320 0.009 0.000 0.270 411 K C -1.138 175.519 176.600 0.095 0.000 0.984 411 K CA 0.824 57.169 56.287 0.097 0.000 0.739 411 K CB -0.672 31.864 32.500 0.061 0.000 1.351 411 K HN 0.448 nan 8.250 nan 0.000 0.463 412 R N 0.128 120.679 120.500 0.086 0.000 2.680 412 R HA 0.609 4.955 4.340 0.009 0.000 0.269 412 R C -0.875 175.478 176.300 0.089 0.000 1.026 412 R CA -1.162 55.003 56.100 0.107 0.000 0.889 412 R CB 1.135 31.469 30.300 0.055 0.000 1.241 412 R HN 0.086 nan 8.270 nan 0.000 0.463 413 I N 1.373 121.998 120.570 0.090 0.000 2.406 413 I HA 0.444 4.619 4.170 0.009 0.000 0.290 413 I C 0.131 176.129 176.117 -0.199 0.000 0.999 413 I CA -0.905 60.270 61.300 -0.209 0.000 1.124 413 I CB 2.223 40.032 38.000 -0.318 0.000 1.289 413 I HN 0.876 nan 8.210 nan 0.000 0.441 414 G N 5.354 113.806 108.800 -0.579 0.000 2.389 414 G HA2 0.718 4.683 3.960 0.009 0.000 0.328 414 G HA3 0.718 4.683 3.960 0.009 0.000 0.328 414 G C -1.280 173.070 174.900 -0.917 0.000 1.133 414 G CA -0.223 44.273 45.100 -1.007 0.000 0.891 414 G HN 0.333 nan 8.290 nan 0.000 0.485 415 F N 0.378 119.973 119.950 -0.591 0.000 2.540 415 F HA 0.740 5.273 4.527 0.009 0.000 0.317 415 F C 0.380 176.020 175.800 -0.267 0.000 1.104 415 F CA -0.644 57.131 58.000 -0.376 0.000 0.913 415 F CB 2.730 41.540 39.000 -0.317 0.000 1.170 415 F HN 0.716 nan 8.300 nan 0.000 0.450 416 A N 1.479 124.347 122.820 0.080 0.000 2.572 416 A HA 0.733 5.058 4.320 0.009 0.000 0.295 416 A C -1.382 176.428 177.584 0.376 0.000 1.072 416 A CA -0.857 51.276 52.037 0.159 0.000 0.691 416 A CB 1.136 20.076 19.000 -0.100 0.000 1.291 416 A HN 0.470 nan 8.150 nan 0.000 0.404 417 V N 1.793 121.908 119.914 0.334 0.000 2.557 417 V HA 0.175 4.300 4.120 0.009 0.000 0.301 417 V C 1.239 177.432 176.094 0.164 0.000 1.026 417 V CA 0.547 62.949 62.300 0.169 0.000 1.137 417 V CB 1.030 32.883 31.823 0.050 0.000 0.917 417 V HN 0.929 nan 8.190 nan 0.000 0.484 418 S N 4.255 119.982 115.700 0.046 0.000 2.531 418 S HA 0.346 4.821 4.470 0.009 0.000 0.279 418 S C 1.332 176.046 174.600 0.190 0.000 1.305 418 S CA -0.163 58.116 58.200 0.131 0.000 1.058 418 S CB 1.160 64.402 63.200 0.069 0.000 0.899 418 S HN 1.004 nan 8.310 nan 0.000 0.493 419 A N 3.435 126.318 122.820 0.105 0.000 2.178 419 A HA -0.047 4.278 4.320 0.009 0.000 0.218 419 A C 1.803 179.413 177.584 0.043 0.000 1.157 419 A CA 1.293 53.366 52.037 0.060 0.000 0.689 419 A CB -1.065 17.927 19.000 -0.013 0.000 0.787 419 A HN 1.252 nan 8.150 nan 0.000 0.465 420 c N -0.919 117.708 118.600 0.044 0.000 2.994 420 c HA 0.394 4.969 4.570 0.009 0.000 0.284 420 c C 0.740 174.831 174.090 0.001 0.000 1.404 420 c CA -0.433 55.895 56.329 -0.001 0.000 1.775 420 c CB -1.911 40.586 42.510 -0.023 0.000 2.458 420 c HN 0.653 nan 8.230 nan 0.000 0.593 421 H N 0.358 119.401 119.070 -0.044 0.000 2.629 421 H HA 0.531 5.092 4.556 0.009 0.000 0.357 421 H C -0.670 174.646 175.328 -0.021 0.000 1.121 421 H CA -0.218 55.783 56.048 -0.078 0.000 1.406 421 H CB 0.826 30.491 29.762 -0.161 0.000 1.456 421 H HN 0.158 nan 8.280 nan 0.000 0.579 422 V N 5.798 125.630 119.914 -0.137 0.000 2.530 422 V HA 0.188 4.314 4.120 0.009 0.000 0.282 422 V C 0.659 176.587 176.094 -0.278 0.000 1.048 422 V CA -0.036 62.104 62.300 -0.267 0.000 0.997 422 V CB 0.393 32.084 31.823 -0.221 0.000 0.987 422 V HN 1.061 nan 8.190 nan 0.000 0.477 423 H N 2.499 121.327 119.070 -0.403 0.000 3.110 423 H HA 0.670 5.232 4.556 0.009 0.000 0.277 423 H C -1.490 173.632 175.328 -0.343 0.000 1.571 423 H CA -0.829 55.006 56.048 -0.354 0.000 1.206 423 H CB 1.684 31.289 29.762 -0.261 0.000 1.852 423 H HN 0.635 nan 8.280 nan 0.000 0.629 424 D N -1.554 118.769 120.400 -0.128 0.000 2.687 424 D HA 0.121 4.767 4.640 0.009 0.000 0.264 424 D C 0.774 177.057 176.300 -0.028 0.000 1.091 424 D CA -0.468 53.439 54.000 -0.155 0.000 1.123 424 D CB 0.965 41.701 40.800 -0.107 0.000 1.407 424 D HN 0.725 nan 8.370 nan 0.000 0.591 425 E N -0.897 119.156 120.200 -0.245 0.000 2.418 425 E HA -0.027 4.328 4.350 0.009 0.000 0.197 425 E C 0.673 177.018 176.600 -0.425 0.000 1.026 425 E CA 0.703 56.875 56.400 -0.380 0.000 0.862 425 E CB -0.458 28.884 29.700 -0.597 0.000 0.799 425 E HN 0.472 nan 8.360 nan 0.000 0.518 426 F N 0.659 120.645 119.950 0.061 0.000 2.678 426 F HA 0.355 4.888 4.527 0.009 0.000 0.291 426 F C 1.077 176.906 175.800 0.048 0.000 1.123 426 F CA -0.335 57.696 58.000 0.052 0.000 1.395 426 F CB 0.565 39.598 39.000 0.055 0.000 1.121 426 F HN -0.236 nan 8.300 nan 0.000 0.592 427 R N -0.695 119.923 120.500 0.198 0.000 2.698 427 R HA 0.539 4.884 4.340 0.009 0.000 0.275 427 R C -0.994 175.354 176.300 0.079 0.000 1.001 427 R CA -0.557 55.621 56.100 0.130 0.000 0.896 427 R CB 2.276 32.658 30.300 0.138 0.000 1.218 427 R HN -0.186 nan 8.270 nan 0.000 0.462 428 T N -0.024 114.556 114.554 0.043 0.000 2.896 428 T HA 0.664 5.019 4.350 0.009 0.000 0.297 428 T C -0.676 174.040 174.700 0.026 0.000 1.108 428 T CA -0.391 61.736 62.100 0.044 0.000 1.004 428 T CB 1.603 70.422 68.868 -0.081 0.000 1.159 428 T HN 0.670 nan 8.240 nan 0.000 0.499 429 A N 1.613 124.378 122.820 -0.092 0.000 2.386 429 A HA 0.781 5.107 4.320 0.009 0.000 0.246 429 A C 0.362 177.855 177.584 -0.152 0.000 1.089 429 A CA 0.148 52.019 52.037 -0.276 0.000 0.790 429 A CB -0.355 18.165 19.000 -0.801 0.000 1.042 429 A HN 1.512 nan 8.150 nan 0.000 0.497 430 A N -0.519 122.317 122.820 0.028 0.000 2.606 430 A HA 0.641 4.967 4.320 0.009 0.000 0.293 430 A C -1.357 176.326 177.584 0.165 0.000 1.082 430 A CA -0.383 51.702 52.037 0.080 0.000 0.685 430 A CB 1.451 20.471 19.000 0.034 0.000 1.284 430 A HN 1.435 nan 8.150 nan 0.000 0.408 431 V N 1.724 121.705 119.914 0.112 0.000 2.488 431 V HA 0.503 4.629 4.120 0.009 0.000 0.293 431 V C -0.647 175.402 176.094 -0.074 0.000 1.027 431 V CA -0.269 62.057 62.300 0.043 0.000 0.862 431 V CB 1.222 33.134 31.823 0.149 0.000 1.008 431 V HN 0.943 nan 8.190 nan 0.000 0.428 432 E N 2.437 122.496 120.200 -0.236 0.000 2.317 432 E HA 0.862 5.217 4.350 0.009 0.000 0.270 432 E C -0.052 176.126 176.600 -0.703 0.000 0.885 432 E CA -0.703 55.495 56.400 -0.337 0.000 0.760 432 E CB 2.959 32.610 29.700 -0.083 0.000 1.227 432 E HN 0.854 nan 8.360 nan 0.000 0.434 433 G N 1.662 109.851 108.800 -1.017 0.000 2.495 433 G HA2 0.490 4.455 3.960 0.009 0.000 0.294 433 G HA3 0.490 4.455 3.960 0.009 0.000 0.294 433 G C -2.970 171.513 174.900 -0.694 0.000 1.397 433 G CA -0.771 43.515 45.100 -1.357 0.000 0.790 433 G HN 0.381 nan 8.290 nan 0.000 0.486 434 P HA 0.780 nan 4.420 nan 0.000 0.285 434 P C -1.635 175.306 177.300 -0.600 0.000 1.280 434 P CA -0.656 62.217 63.100 -0.379 0.000 0.862 434 P CB 1.889 33.673 31.700 0.139 0.000 1.153 435 F N -0.974 118.998 119.950 0.037 0.000 2.540 435 F HA 0.284 4.817 4.527 0.009 0.000 0.317 435 F C 0.239 176.079 175.800 0.067 0.000 1.104 435 F CA -1.148 56.890 58.000 0.064 0.000 0.913 435 F CB 2.024 41.096 39.000 0.121 0.000 1.170 435 F HN -0.079 nan 8.300 nan 0.000 0.450 436 V N 2.468 122.513 119.914 0.218 0.000 2.439 436 V HA 0.271 4.397 4.120 0.009 0.000 0.271 436 V C -0.137 176.027 176.094 0.116 0.000 1.040 436 V CA 0.198 62.581 62.300 0.138 0.000 1.002 436 V CB 0.433 32.312 31.823 0.094 0.000 1.000 436 V HN 0.807 nan 8.190 nan 0.000 0.477 437 T N 6.877 121.491 114.554 0.099 0.000 2.879 437 T HA 0.586 4.941 4.350 0.009 0.000 0.290 437 T C -0.354 174.373 174.700 0.045 0.000 0.993 437 T CA -0.428 61.705 62.100 0.055 0.000 0.975 437 T CB 1.179 70.079 68.868 0.054 0.000 0.981 437 T HN 0.314 nan 8.240 nan 0.000 0.439 438 L N 2.262 123.500 121.223 0.025 0.000 2.375 438 L HA 0.439 4.784 4.340 0.009 0.000 0.268 438 L C 0.371 177.252 176.870 0.019 0.000 1.058 438 L CA -0.764 54.090 54.840 0.024 0.000 0.803 438 L CB 0.534 42.602 42.059 0.016 0.000 1.212 438 L HN 0.702 nan 8.230 nan 0.000 0.451 439 D N 1.553 121.966 120.400 0.022 0.000 2.751 439 D HA -0.232 4.414 4.640 0.009 0.000 0.233 439 D C 1.181 177.496 176.300 0.025 0.000 1.149 439 D CA 0.821 54.833 54.000 0.019 0.000 0.682 439 D CB -0.492 40.314 40.800 0.010 0.000 1.068 439 D HN 0.613 nan 8.370 nan 0.000 0.429 440 M N -0.407 119.214 119.600 0.035 0.000 2.358 440 M HA -0.152 4.333 4.480 0.009 0.000 0.264 440 M C 1.857 178.187 176.300 0.048 0.000 1.064 440 M CA 1.173 56.499 55.300 0.043 0.000 1.093 440 M CB -0.037 32.596 32.600 0.054 0.000 1.401 440 M HN -0.044 nan 8.290 nan 0.000 0.440 441 E N 0.570 120.796 120.200 0.043 0.000 2.268 441 E HA -0.134 4.221 4.350 0.009 0.000 0.195 441 E C 1.112 177.735 176.600 0.039 0.000 0.995 441 E CA 0.915 57.340 56.400 0.042 0.000 0.836 441 E CB -0.311 29.409 29.700 0.033 0.000 0.763 441 E HN 0.550 nan 8.360 nan 0.000 0.491 442 D N -0.200 120.219 120.400 0.031 0.000 2.363 442 D HA -0.045 4.600 4.640 0.009 0.000 0.220 442 D C 1.379 177.703 176.300 0.041 0.000 0.994 442 D CA 0.254 54.270 54.000 0.027 0.000 0.890 442 D CB -0.085 40.723 40.800 0.013 0.000 0.906 442 D HN 0.175 nan 8.370 nan 0.000 0.530 443 c N 0.806 119.438 118.600 0.054 0.000 2.514 443 c HA 0.199 4.774 4.570 0.009 0.000 0.271 443 c C 1.642 175.801 174.090 0.114 0.000 1.399 443 c CA -0.402 55.971 56.329 0.073 0.000 1.765 443 c CB -0.862 41.698 42.510 0.083 0.000 1.893 443 c HN 0.200 nan 8.230 nan 0.000 0.531 444 G N -0.913 107.954 108.800 0.111 0.000 2.432 444 G HA2 0.398 4.363 3.960 0.009 0.000 0.257 444 G HA3 0.398 4.363 3.960 0.009 0.000 0.257 444 G C -1.046 173.961 174.900 0.179 0.000 1.238 444 G CA 0.031 45.218 45.100 0.145 0.000 0.838 444 G HN 0.399 nan 8.290 nan 0.000 0.547 445 Y N 2.179 122.542 120.300 0.104 0.000 2.308 445 Y HA 0.397 4.953 4.550 0.008 0.000 0.329 445 Y C -0.132 175.825 175.900 0.095 0.000 1.111 445 Y CA -1.027 57.143 58.100 0.117 0.000 1.179 445 Y CB 1.139 39.708 38.460 0.181 0.000 1.201 445 Y HN 0.402 nan 8.280 nan 0.000 0.483 446 N N 7.365 125.640 118.700 -0.708 0.000 2.399 446 N HA 0.335 5.080 4.740 0.009 0.000 0.280 446 N C -0.386 174.640 175.510 -0.807 0.000 1.008 446 N CA -0.405 52.329 53.050 -0.526 0.000 0.894 446 N CB 1.888 40.214 38.487 -0.269 0.000 1.273 446 N HN 0.673 nan 8.380 nan 0.000 0.486 447 I N 0.000 120.308 120.570 -0.437 0.000 2.984 447 I HA 0.000 4.175 4.170 0.009 0.000 0.288 447 I CA 0.000 61.197 61.300 -0.172 0.000 1.566 447 I CB 0.000 38.014 38.000 0.024 0.000 1.214 447 I HN 0.000 nan 8.210 nan 0.000 0.494