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 2g4o_1_D DATA FIRST_RESID 1 DATA SEQUENCE SKLAIIAGDG IGPEVTAEAV KVLDAVVPGV QKTSYDLGAR RFHATGEVLP DATA SEQUENCE DSVVAELRNH DAILLGAIGD PSVPSGVLER GLLLRLRFEL DHHINLRPAR DATA SEQUENCE LYPGVASPLS GNPGIDFVVV REGTEGPYTG NGGAIRVGTP NEVATEVSVN DATA SEQUENCE TAFGVRRVVA DAFERARRRR KHLTLVHKTN VLTFAGGLWL RTVDEVGECY DATA SEQUENCE PDVEVAYQHV DAATIHMITD PGRFDVIVTD NLFGDIITDL AAAVCGGIGL DATA SEQUENCE AASGNIDATR ANPSMFEPVH GSAPDIAGQG IADPTAAIMS VALLLSHLGE DATA SEQUENCE HDAAARVDRA VEAHLATRGS ERLATSDVGE RIAAAL 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.630 174.600 0.050 0.000 1.055 1 S CA 0.000 58.217 58.200 0.029 0.000 1.107 1 S CB 0.000 63.214 63.200 0.023 0.000 0.593 2 K N 1.015 121.461 120.400 0.077 0.000 2.471 2 K HA 0.708 5.028 4.320 -0.000 0.000 0.252 2 K C -1.778 174.945 176.600 0.204 0.000 0.938 2 K CA -0.453 55.919 56.287 0.142 0.000 0.796 2 K CB 2.782 35.354 32.500 0.120 0.000 1.161 2 K HN 0.127 nan 8.250 nan 0.000 0.425 3 L N 1.998 123.345 121.223 0.207 0.000 2.381 3 L HA 0.651 4.991 4.340 -0.000 0.000 0.274 3 L C -1.230 175.686 176.870 0.076 0.000 0.988 3 L CA -0.300 54.623 54.840 0.139 0.000 0.824 3 L CB 1.834 43.940 42.059 0.078 0.000 1.263 3 L HN 0.826 nan 8.230 nan 0.000 0.410 4 A N 6.095 128.882 122.820 -0.054 0.000 2.306 4 A HA 0.810 5.129 4.320 -0.000 0.000 0.314 4 A C -0.679 176.919 177.584 0.022 0.000 1.164 4 A CA -0.469 51.488 52.037 -0.133 0.000 0.822 4 A CB 0.449 19.230 19.000 -0.364 0.000 1.130 4 A HN 0.682 nan 8.150 nan 0.000 0.496 5 I N 2.191 122.819 120.570 0.098 0.000 2.466 5 I HA 0.349 4.519 4.170 -0.000 0.000 0.289 5 I C -1.017 175.169 176.117 0.114 0.000 1.026 5 I CA -0.214 61.131 61.300 0.074 0.000 1.078 5 I CB 1.903 39.926 38.000 0.038 0.000 1.249 5 I HN 0.494 nan 8.210 nan 0.000 0.429 6 I N 5.403 126.014 120.570 0.069 0.000 2.595 6 I HA 0.284 4.454 4.170 -0.000 0.000 0.275 6 I C 1.134 177.273 176.117 0.037 0.000 1.092 6 I CA -0.088 61.250 61.300 0.064 0.000 1.145 6 I CB 1.641 39.658 38.000 0.028 0.000 1.276 6 I HN 0.726 nan 8.210 nan 0.000 0.497 7 A N 4.043 126.886 122.820 0.039 0.000 1.933 7 A HA 0.284 4.604 4.320 -0.000 0.000 0.218 7 A C 1.630 179.230 177.584 0.028 0.000 1.175 7 A CA 1.415 53.470 52.037 0.029 0.000 0.628 7 A CB -0.556 18.460 19.000 0.027 0.000 0.814 7 A HN 0.932 nan 8.150 nan 0.000 0.444 8 G N -0.805 108.012 108.800 0.029 0.000 2.512 8 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.254 8 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.254 8 G C -0.709 174.209 174.900 0.030 0.000 1.199 8 G CA 0.161 45.276 45.100 0.025 0.000 0.941 8 G HN 0.505 nan 8.290 nan 0.000 0.569 9 D N 1.192 121.609 120.400 0.028 0.000 2.326 9 D HA 0.582 5.221 4.640 -0.000 0.000 0.248 9 D C 1.133 177.456 176.300 0.038 0.000 1.001 9 D CA 1.139 55.159 54.000 0.034 0.000 0.961 9 D CB 0.893 41.711 40.800 0.030 0.000 1.183 9 D HN 1.815 nan 8.370 nan 0.000 0.502 10 G N 0.981 109.803 108.800 0.037 0.000 2.561 10 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.289 10 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.289 10 G C 1.085 176.001 174.900 0.028 0.000 1.169 10 G CA 0.448 45.567 45.100 0.031 0.000 0.980 10 G HN 0.713 nan 8.290 nan 0.000 0.550 11 I N 0.449 121.034 120.570 0.026 0.000 3.176 11 I HA 0.297 4.466 4.170 -0.000 0.000 0.275 11 I C 2.323 178.476 176.117 0.060 0.000 1.298 11 I CA 1.641 62.954 61.300 0.022 0.000 1.445 11 I CB -0.840 37.146 38.000 -0.024 0.000 1.075 11 I HN 0.718 nan 8.210 nan 0.000 0.482 12 G N 2.670 111.516 108.800 0.076 0.000 2.529 12 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 12 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 12 G C -0.433 174.499 174.900 0.054 0.000 1.177 12 G CA 1.300 46.447 45.100 0.078 0.000 0.773 12 G HN 0.418 nan 8.290 nan 0.000 0.573 13 P HA 0.010 nan 4.420 nan 0.000 0.217 13 P C 1.568 178.881 177.300 0.023 0.000 1.150 13 P CA 1.325 64.442 63.100 0.027 0.000 0.832 13 P CB 0.018 31.731 31.700 0.022 0.000 0.787 14 E N -0.405 119.808 120.200 0.022 0.000 2.038 14 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 14 E C 1.927 178.538 176.600 0.017 0.000 1.000 14 E CA 1.882 58.290 56.400 0.013 0.000 0.803 14 E CB -0.636 29.068 29.700 0.006 0.000 0.750 14 E HN 0.161 nan 8.360 nan 0.000 0.448 15 V N -1.824 118.113 119.914 0.039 0.000 2.719 15 V HA -0.094 4.026 4.120 -0.000 0.000 0.252 15 V C 1.994 178.111 176.094 0.038 0.000 1.065 15 V CA 1.739 64.070 62.300 0.052 0.000 1.086 15 V CB -0.502 31.394 31.823 0.122 0.000 0.700 15 V HN 0.103 nan 8.190 nan 0.000 0.467 16 T N 1.023 115.598 114.554 0.035 0.000 2.904 16 T HA 0.087 4.437 4.350 -0.000 0.000 0.267 16 T C 2.163 176.870 174.700 0.012 0.000 1.059 16 T CA 1.627 63.741 62.100 0.023 0.000 1.137 16 T CB -0.362 68.520 68.868 0.024 0.000 0.879 16 T HN 0.737 nan 8.240 nan 0.000 0.467 17 A N 2.007 124.833 122.820 0.010 0.000 1.858 17 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 17 A C 2.305 179.886 177.584 -0.005 0.000 1.190 17 A CA 1.310 53.348 52.037 0.001 0.000 0.617 17 A CB -0.415 18.585 19.000 -0.000 0.000 0.827 17 A HN 0.321 nan 8.150 nan 0.000 0.443 18 E N 0.100 120.296 120.200 -0.007 0.000 2.085 18 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 18 E C 2.333 178.922 176.600 -0.018 0.000 0.994 18 E CA 1.312 57.702 56.400 -0.017 0.000 0.801 18 E CB -0.787 28.900 29.700 -0.023 0.000 0.743 18 E HN 0.583 nan 8.360 nan 0.000 0.453 19 A N 1.168 123.982 122.820 -0.008 0.000 1.877 19 A HA -0.149 4.170 4.320 -0.000 0.000 0.216 19 A C 2.646 180.223 177.584 -0.012 0.000 1.186 19 A CA 1.679 53.710 52.037 -0.010 0.000 0.620 19 A CB -0.735 18.264 19.000 -0.001 0.000 0.822 19 A HN 0.147 nan 8.150 nan 0.000 0.443 20 V N 0.014 119.924 119.914 -0.006 0.000 2.407 20 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 20 V C 2.409 178.497 176.094 -0.010 0.000 1.055 20 V CA 2.352 64.649 62.300 -0.006 0.000 1.049 20 V CB -0.738 31.084 31.823 -0.001 0.000 0.662 20 V HN 0.543 nan 8.190 nan 0.000 0.455 21 K N -0.113 120.279 120.400 -0.013 0.000 2.026 21 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 21 K C 2.087 178.676 176.600 -0.019 0.000 1.048 21 K CA 1.407 57.685 56.287 -0.016 0.000 0.929 21 K CB -0.463 32.026 32.500 -0.018 0.000 0.713 21 K HN 0.312 nan 8.250 nan 0.000 0.439 22 V N 2.172 122.072 119.914 -0.024 0.000 2.287 22 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 22 V C 2.217 178.296 176.094 -0.025 0.000 1.053 22 V CA 1.548 63.832 62.300 -0.027 0.000 1.027 22 V CB -0.485 31.319 31.823 -0.032 0.000 0.646 22 V HN 0.386 nan 8.190 nan 0.000 0.447 23 L N 0.121 121.329 121.223 -0.024 0.000 1.989 23 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 23 L C 2.418 179.277 176.870 -0.019 0.000 1.071 23 L CA 2.459 57.285 54.840 -0.025 0.000 0.749 23 L CB -0.917 41.129 42.059 -0.021 0.000 0.890 23 L HN 0.400 nan 8.230 nan 0.000 0.431 24 D N 0.101 120.493 120.400 -0.014 0.000 2.149 24 D HA -0.166 4.474 4.640 -0.000 0.000 0.198 24 D C 2.106 178.399 176.300 -0.011 0.000 0.990 24 D CA 1.437 55.431 54.000 -0.010 0.000 0.839 24 D CB 0.071 40.866 40.800 -0.008 0.000 0.948 24 D HN 0.464 nan 8.370 nan 0.000 0.460 25 A N 0.474 123.286 122.820 -0.014 0.000 2.015 25 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 25 A C 2.285 179.861 177.584 -0.013 0.000 1.163 25 A CA 1.544 53.574 52.037 -0.013 0.000 0.646 25 A CB -0.191 18.799 19.000 -0.015 0.000 0.806 25 A HN 0.258 nan 8.150 nan 0.000 0.448 26 V N -4.368 115.536 119.914 -0.016 0.000 3.621 26 V HA 0.356 4.476 4.120 -0.000 0.000 0.263 26 V C 0.127 176.210 176.094 -0.017 0.000 1.272 26 V CA 0.081 62.371 62.300 -0.017 0.000 1.080 26 V CB 0.174 31.984 31.823 -0.021 0.000 0.816 26 V HN 0.097 nan 8.190 nan 0.000 0.451 27 V N 2.758 122.662 119.914 -0.017 0.000 2.509 27 V HA 0.537 4.657 4.120 -0.000 0.000 0.289 27 V C -2.845 173.244 176.094 -0.010 0.000 1.026 27 V CA -1.293 60.997 62.300 -0.015 0.000 0.872 27 V CB 1.570 33.380 31.823 -0.022 0.000 1.017 27 V HN 0.283 nan 8.190 nan 0.000 0.436 28 P HA 0.529 nan 4.420 nan 0.000 0.282 28 P C 0.725 178.024 177.300 -0.001 0.000 1.259 28 P CA 0.160 63.258 63.100 -0.003 0.000 0.826 28 P CB 1.417 33.116 31.700 -0.003 0.000 1.064 29 G N 0.002 108.804 108.800 0.002 0.000 2.182 29 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.248 29 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.248 29 G C -0.256 174.650 174.900 0.009 0.000 1.042 29 G CA -0.285 44.818 45.100 0.005 0.000 0.775 29 G HN 0.501 nan 8.290 nan 0.000 0.501 30 V N 1.122 121.042 119.914 0.011 0.000 2.406 30 V HA 0.285 4.405 4.120 -0.000 0.000 0.272 30 V C 0.855 176.966 176.094 0.028 0.000 1.043 30 V CA -0.264 62.048 62.300 0.020 0.000 0.915 30 V CB 1.549 33.382 31.823 0.017 0.000 0.988 30 V HN 0.471 nan 8.190 nan 0.000 0.466 31 Q N 4.827 124.651 119.800 0.040 0.000 2.293 31 Q HA 0.341 4.681 4.340 -0.000 0.000 0.263 31 Q C -0.566 175.480 176.000 0.076 0.000 1.002 31 Q CA -0.016 55.817 55.803 0.049 0.000 0.910 31 Q CB 1.205 29.974 28.738 0.051 0.000 1.185 31 Q HN 0.591 nan 8.270 nan 0.000 0.401 32 K N 2.038 122.472 120.400 0.057 0.000 2.292 32 K HA 0.448 4.768 4.320 -0.000 0.000 0.257 32 K C -0.902 175.717 176.600 0.033 0.000 0.940 32 K CA -0.516 55.803 56.287 0.053 0.000 0.811 32 K CB 1.965 34.479 32.500 0.025 0.000 1.120 32 K HN 0.380 nan 8.250 nan 0.000 0.428 33 T N 1.226 115.791 114.554 0.019 0.000 2.809 33 T HA 0.224 4.574 4.350 -0.000 0.000 0.284 33 T C -0.259 174.302 174.700 -0.232 0.000 0.992 33 T CA -0.589 61.446 62.100 -0.109 0.000 0.957 33 T CB 1.308 70.132 68.868 -0.072 0.000 0.942 33 T HN 0.347 nan 8.240 nan 0.000 0.439 34 S N 2.603 118.154 115.700 -0.248 0.000 2.548 34 S HA 0.451 4.921 4.470 -0.000 0.000 0.277 34 S C -0.834 173.513 174.600 -0.422 0.000 1.315 34 S CA -0.438 57.647 58.200 -0.193 0.000 1.050 34 S CB 0.123 63.260 63.200 -0.104 0.000 0.918 34 S HN 0.513 nan 8.310 nan 0.000 0.497 35 Y N 0.879 121.159 120.300 -0.033 0.000 2.429 35 Y HA 0.337 4.887 4.550 -0.000 0.000 0.342 35 Y C 0.143 176.037 175.900 -0.010 0.000 1.004 35 Y CA -1.077 57.011 58.100 -0.020 0.000 1.075 35 Y CB 1.241 39.682 38.460 -0.032 0.000 1.214 35 Y HN 0.520 nan 8.280 nan 0.000 0.455 36 D N 5.152 125.631 120.400 0.132 0.000 2.392 36 D HA 0.504 5.144 4.640 -0.000 0.000 0.228 36 D C -0.749 175.606 176.300 0.092 0.000 1.074 36 D CA -0.012 54.039 54.000 0.085 0.000 0.838 36 D CB 1.578 42.410 40.800 0.052 0.000 1.067 36 D HN 0.398 nan 8.370 nan 0.000 0.511 37 L N 0.675 121.941 121.223 0.072 0.000 2.409 37 L HA 0.755 5.094 4.340 -0.000 0.000 0.255 37 L C 0.572 177.460 176.870 0.030 0.000 1.027 37 L CA -0.790 54.080 54.840 0.049 0.000 0.834 37 L CB 2.436 44.513 42.059 0.030 0.000 1.426 37 L HN 0.611 nan 8.230 nan 0.000 0.411 38 G N -0.180 108.627 108.800 0.013 0.000 2.422 38 G HA2 0.179 4.139 3.960 -0.000 0.000 0.607 38 G HA3 0.179 4.139 3.960 -0.000 0.000 0.607 38 G C 0.422 175.329 174.900 0.011 0.000 1.270 38 G CA 0.017 45.112 45.100 -0.008 0.000 0.992 38 G HN 1.015 nan 8.290 nan 0.000 0.499 39 A N -0.200 122.612 122.820 -0.012 0.000 1.923 39 A HA -0.245 4.075 4.320 -0.000 0.000 0.222 39 A C 2.444 180.059 177.584 0.052 0.000 1.258 39 A CA 2.914 54.944 52.037 -0.012 0.000 0.670 39 A CB -0.661 18.365 19.000 0.043 0.000 0.834 39 A HN 0.920 nan 8.150 nan 0.000 0.470 40 R N -1.727 118.839 120.500 0.109 0.000 2.091 40 R HA -0.157 4.183 4.340 -0.000 0.000 0.238 40 R C 2.516 178.881 176.300 0.108 0.000 1.136 40 R CA 1.670 57.851 56.100 0.134 0.000 0.959 40 R CB -0.288 30.068 30.300 0.093 0.000 0.856 40 R HN 0.513 nan 8.270 nan 0.000 0.437 41 R N 0.615 121.168 120.500 0.088 0.000 2.081 41 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 41 R C 1.878 178.236 176.300 0.096 0.000 1.131 41 R CA 1.513 57.663 56.100 0.083 0.000 0.960 41 R CB -0.765 29.582 30.300 0.080 0.000 0.856 41 R HN 0.221 nan 8.270 nan 0.000 0.436 42 F N 0.299 120.204 119.950 -0.076 0.000 2.186 42 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 42 F C 1.853 177.610 175.800 -0.072 0.000 1.090 42 F CA 1.753 59.681 58.000 -0.120 0.000 1.307 42 F CB -0.329 38.531 39.000 -0.232 0.000 1.019 42 F HN 0.141 nan 8.300 nan 0.000 0.489 43 H N 0.019 119.006 119.070 -0.138 0.000 2.333 43 H HA 0.128 4.684 4.556 -0.000 0.000 0.302 43 H C 2.447 177.677 175.328 -0.164 0.000 1.075 43 H CA 1.248 57.156 56.048 -0.234 0.000 1.348 43 H CB -1.023 28.701 29.762 -0.064 0.000 1.393 43 H HN 0.362 nan 8.280 nan 0.000 0.509 44 A N 0.698 123.550 122.820 0.054 0.000 1.908 44 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 44 A C 1.598 179.171 177.584 -0.019 0.000 1.181 44 A CA 1.953 53.999 52.037 0.015 0.000 0.627 44 A CB -0.576 18.442 19.000 0.030 0.000 0.818 44 A HN 0.551 nan 8.150 nan 0.000 0.445 45 T N -5.849 108.687 114.554 -0.030 0.000 2.762 45 T HA 0.558 4.907 4.350 -0.000 0.000 0.272 45 T C 1.194 175.854 174.700 -0.067 0.000 0.982 45 T CA 0.059 62.143 62.100 -0.028 0.000 1.013 45 T CB 1.096 69.971 68.868 0.011 0.000 1.309 45 T HN 0.331 nan 8.240 nan 0.000 0.572 46 G N -0.461 108.324 108.800 -0.026 0.000 2.534 46 G HA2 0.089 4.048 3.960 -0.000 0.000 0.217 46 G HA3 0.089 4.048 3.960 -0.000 0.000 0.217 46 G C 0.316 175.271 174.900 0.091 0.000 1.128 46 G CA 0.005 45.102 45.100 -0.006 0.000 0.784 46 G HN 0.778 nan 8.290 nan 0.000 0.542 47 E N 0.632 120.887 120.200 0.092 0.000 2.223 47 E HA 0.294 4.643 4.350 -0.000 0.000 0.282 47 E C 0.437 177.128 176.600 0.152 0.000 1.046 47 E CA -0.493 55.972 56.400 0.108 0.000 0.857 47 E CB 2.277 32.019 29.700 0.069 0.000 1.055 47 E HN 0.011 nan 8.360 nan 0.000 0.409 48 V N 3.101 123.085 119.914 0.117 0.000 2.391 48 V HA -0.034 4.086 4.120 -0.000 0.000 0.237 48 V C 0.502 176.602 176.094 0.009 0.000 1.046 48 V CA 0.643 62.968 62.300 0.042 0.000 1.053 48 V CB 0.075 31.882 31.823 -0.027 0.000 0.704 48 V HN 0.447 nan 8.190 nan 0.000 0.475 49 L N 1.672 122.899 121.223 0.007 0.000 2.457 49 L HA 0.542 4.882 4.340 -0.000 0.000 0.259 49 L C -2.806 174.066 176.870 0.004 0.000 1.377 49 L CA -1.694 53.142 54.840 -0.005 0.000 0.887 49 L CB 0.622 42.662 42.059 -0.032 0.000 1.085 49 L HN 0.083 nan 8.230 nan 0.000 0.509 50 P HA 0.036 nan 4.420 nan 0.000 0.263 50 P C 0.243 177.550 177.300 0.011 0.000 1.168 50 P CA 0.314 63.427 63.100 0.022 0.000 0.759 50 P CB 0.708 32.428 31.700 0.033 0.000 0.782 51 D N 0.878 121.286 120.400 0.013 0.000 2.263 51 D HA -0.117 4.523 4.640 -0.000 0.000 0.208 51 D C 1.695 178.001 176.300 0.011 0.000 0.971 51 D CA 1.420 55.425 54.000 0.008 0.000 0.867 51 D CB -0.162 40.645 40.800 0.012 0.000 0.929 51 D HN 0.402 nan 8.370 nan 0.000 0.492 52 S N 0.152 115.865 115.700 0.021 0.000 2.356 52 S HA -0.133 4.337 4.470 -0.000 0.000 0.223 52 S C 2.318 176.939 174.600 0.034 0.000 1.032 52 S CA 0.797 59.016 58.200 0.032 0.000 1.005 52 S CB -0.778 62.447 63.200 0.043 0.000 0.867 52 S HN 0.094 nan 8.310 nan 0.000 0.449 53 V N 2.039 121.967 119.914 0.024 0.000 2.392 53 V HA -0.148 3.972 4.120 -0.000 0.000 0.249 53 V C 2.593 178.643 176.094 -0.074 0.000 1.059 53 V CA 1.620 63.913 62.300 -0.010 0.000 1.051 53 V CB -0.854 30.958 31.823 -0.019 0.000 0.658 53 V HN 0.450 nan 8.190 nan 0.000 0.455 54 V N 0.280 120.164 119.914 -0.050 0.000 2.427 54 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 54 V C 2.651 178.726 176.094 -0.032 0.000 1.051 54 V CA 1.866 64.130 62.300 -0.061 0.000 1.048 54 V CB -1.123 30.674 31.823 -0.044 0.000 0.666 54 V HN 0.553 nan 8.190 nan 0.000 0.456 55 A N -0.594 122.224 122.820 -0.003 0.000 1.930 55 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 55 A C 2.201 179.809 177.584 0.040 0.000 1.175 55 A CA 1.471 53.519 52.037 0.018 0.000 0.627 55 A CB -0.391 18.623 19.000 0.023 0.000 0.815 55 A HN 0.579 nan 8.150 nan 0.000 0.443 56 E N -0.159 120.072 120.200 0.051 0.000 2.058 56 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 56 E C 1.853 178.547 176.600 0.157 0.000 0.997 56 E CA 1.368 57.846 56.400 0.129 0.000 0.801 56 E CB -0.292 29.528 29.700 0.201 0.000 0.746 56 E HN 0.634 nan 8.360 nan 0.000 0.450 57 L N 0.262 121.471 121.223 -0.023 0.000 2.275 57 L HA -0.111 4.229 4.340 -0.000 0.000 0.215 57 L C 2.451 179.419 176.870 0.163 0.000 1.119 57 L CA 0.637 55.445 54.840 -0.053 0.000 0.790 57 L CB -0.178 41.727 42.059 -0.256 0.000 0.919 57 L HN 0.011 nan 8.230 nan 0.000 0.443 58 R N -0.031 120.529 120.500 0.101 0.000 2.189 58 R HA -0.055 4.285 4.340 -0.000 0.000 0.223 58 R C 0.972 177.324 176.300 0.087 0.000 1.092 58 R CA 0.545 56.698 56.100 0.089 0.000 0.989 58 R CB -0.121 30.208 30.300 0.048 0.000 0.876 58 R HN 0.358 nan 8.270 nan 0.000 0.457 59 N N 0.596 119.331 118.700 0.058 0.000 2.413 59 N HA -0.007 4.733 4.740 -0.000 0.000 0.207 59 N C -0.556 174.721 175.510 -0.389 0.000 1.206 59 N CA 0.567 53.532 53.050 -0.142 0.000 0.832 59 N CB 0.144 38.518 38.487 -0.189 0.000 1.037 59 N HN 0.290 nan 8.380 nan 0.000 0.467 60 H N -1.113 118.002 119.070 0.075 0.000 2.907 60 H HA 0.215 4.770 4.556 -0.000 0.000 0.361 60 H C 0.278 175.656 175.328 0.085 0.000 1.194 60 H CA -0.593 55.507 56.048 0.086 0.000 1.152 60 H CB 1.868 31.694 29.762 0.108 0.000 1.867 60 H HN -0.060 nan 8.280 nan 0.000 0.561 61 D N 0.081 120.608 120.400 0.211 0.000 2.234 61 D HA 0.206 4.846 4.640 -0.000 0.000 0.205 61 D C 0.447 176.863 176.300 0.193 0.000 0.962 61 D CA 0.720 54.813 54.000 0.155 0.000 0.855 61 D CB 0.800 41.662 40.800 0.104 0.000 0.951 61 D HN 0.536 nan 8.370 nan 0.000 0.500 62 A N -0.239 122.704 122.820 0.205 0.000 2.544 62 A HA 0.592 4.912 4.320 -0.000 0.000 0.291 62 A C -1.774 175.908 177.584 0.164 0.000 1.055 62 A CA -0.657 51.514 52.037 0.222 0.000 0.651 62 A CB 0.736 19.892 19.000 0.259 0.000 1.296 62 A HN -0.006 nan 8.150 nan 0.000 0.431 63 I N 0.355 121.018 120.570 0.155 0.000 2.545 63 I HA 0.531 4.701 4.170 -0.000 0.000 0.292 63 I C -1.058 175.127 176.117 0.115 0.000 1.040 63 I CA -0.710 60.636 61.300 0.077 0.000 1.068 63 I CB 1.947 39.956 38.000 0.015 0.000 1.251 63 I HN 0.567 nan 8.210 nan 0.000 0.424 64 L N 7.127 128.396 121.223 0.077 0.000 2.307 64 L HA 0.673 5.013 4.340 -0.000 0.000 0.284 64 L C -1.340 175.550 176.870 0.033 0.000 1.023 64 L CA -0.306 54.578 54.840 0.073 0.000 0.810 64 L CB 1.509 43.602 42.059 0.056 0.000 1.231 64 L HN 0.576 nan 8.230 nan 0.000 0.423 65 L N 4.080 125.310 121.223 0.013 0.000 2.362 65 L HA 0.784 5.124 4.340 -0.000 0.000 0.271 65 L C 0.604 177.463 176.870 -0.018 0.000 1.002 65 L CA -0.069 54.765 54.840 -0.010 0.000 0.818 65 L CB 2.043 44.078 42.059 -0.040 0.000 1.298 65 L HN 0.698 nan 8.230 nan 0.000 0.420 66 G N 2.692 111.487 108.800 -0.008 0.000 2.670 66 G HA2 0.575 4.535 3.960 -0.000 0.000 0.219 66 G HA3 0.575 4.535 3.960 -0.000 0.000 0.219 66 G C -0.167 174.717 174.900 -0.027 0.000 1.342 66 G CA 0.539 45.636 45.100 -0.006 0.000 0.902 66 G HN 0.906 nan 8.290 nan 0.000 0.553 67 A N -1.373 121.448 122.820 0.003 0.000 2.612 67 A HA 0.650 4.970 4.320 -0.000 0.000 0.293 67 A C -1.832 175.753 177.584 0.001 0.000 1.075 67 A CA -0.454 51.583 52.037 0.000 0.000 0.680 67 A CB 1.342 20.376 19.000 0.056 0.000 1.279 67 A HN 0.236 nan 8.150 nan 0.000 0.411 68 I N 0.519 121.080 120.570 -0.014 0.000 2.545 68 I HA 0.816 4.986 4.170 -0.000 0.000 0.292 68 I C 0.465 176.566 176.117 -0.027 0.000 1.040 68 I CA 0.306 61.590 61.300 -0.026 0.000 1.068 68 I CB 1.061 39.030 38.000 -0.051 0.000 1.251 68 I HN 1.642 nan 8.210 nan 0.000 0.424 69 G N 4.312 113.096 108.800 -0.027 0.000 2.535 69 G HA2 0.213 4.173 3.960 -0.000 0.000 0.662 69 G HA3 0.213 4.173 3.960 -0.000 0.000 0.662 69 G C -1.905 172.994 174.900 -0.002 0.000 1.417 69 G CA -0.893 44.188 45.100 -0.032 0.000 0.866 69 G HN 0.758 nan 8.290 nan 0.000 0.647 70 D N 1.656 122.059 120.400 0.004 0.000 2.736 70 D HA 0.693 5.333 4.640 -0.000 0.000 0.223 70 D C -1.345 174.984 176.300 0.048 0.000 1.231 70 D CA -1.305 52.720 54.000 0.041 0.000 0.818 70 D CB 2.274 43.123 40.800 0.082 0.000 1.587 70 D HN 0.140 nan 8.370 nan 0.000 0.463 71 P HA -0.162 nan 4.420 nan 0.000 0.217 71 P C 1.015 178.365 177.300 0.084 0.000 1.151 71 P CA 1.200 64.329 63.100 0.050 0.000 0.849 71 P CB 0.016 31.741 31.700 0.041 0.000 0.787 72 S N -2.037 113.746 115.700 0.139 0.000 2.603 72 S HA 0.024 4.494 4.470 -0.000 0.000 0.229 72 S C 0.651 175.451 174.600 0.334 0.000 0.972 72 S CA 0.031 58.363 58.200 0.220 0.000 0.935 72 S CB -0.868 62.488 63.200 0.261 0.000 0.769 72 S HN -0.111 nan 8.310 nan 0.000 0.536 73 V N 3.532 123.564 119.914 0.198 0.000 2.513 73 V HA 0.472 4.591 4.120 -0.000 0.000 0.299 73 V C -2.183 173.929 176.094 0.030 0.000 1.035 73 V CA -2.215 60.157 62.300 0.121 0.000 0.889 73 V CB 1.595 33.349 31.823 -0.115 0.000 0.988 73 V HN 0.245 nan 8.190 nan 0.000 0.440 74 P HA 0.107 nan 4.420 nan 0.000 0.269 74 P C -0.158 177.109 177.300 -0.056 0.000 1.215 74 P CA -0.111 62.993 63.100 0.006 0.000 0.780 74 P CB 0.305 32.028 31.700 0.037 0.000 0.898 75 S N 0.276 115.955 115.700 -0.035 0.000 2.546 75 S HA 0.306 4.776 4.470 -0.000 0.000 0.290 75 S C 1.408 175.965 174.600 -0.072 0.000 1.290 75 S CA 0.260 58.431 58.200 -0.049 0.000 1.069 75 S CB -0.515 62.666 63.200 -0.032 0.000 0.846 75 S HN 1.038 nan 8.310 nan 0.000 0.495 76 G N 1.754 110.500 108.800 -0.090 0.000 2.267 76 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.257 76 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.257 76 G C 0.724 175.550 174.900 -0.123 0.000 0.998 76 G CA 0.196 45.236 45.100 -0.099 0.000 0.620 76 G HN 1.020 nan 8.290 nan 0.000 0.529 77 V N 0.954 120.775 119.914 -0.155 0.000 2.255 77 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 77 V C 2.870 178.819 176.094 -0.243 0.000 1.051 77 V CA 2.562 64.732 62.300 -0.216 0.000 1.018 77 V CB -0.532 31.088 31.823 -0.338 0.000 0.641 77 V HN 0.476 nan 8.190 nan 0.000 0.445 78 L N -0.555 120.512 121.223 -0.259 0.000 2.131 78 L HA -0.084 4.256 4.340 -0.000 0.000 0.206 78 L C 2.556 179.329 176.870 -0.161 0.000 1.087 78 L CA 1.230 55.936 54.840 -0.223 0.000 0.767 78 L CB -0.524 41.404 42.059 -0.218 0.000 0.917 78 L HN 0.341 nan 8.230 nan 0.000 0.441 79 E N 0.987 121.100 120.200 -0.145 0.000 2.033 79 E HA -0.237 4.112 4.350 -0.000 0.000 0.199 79 E C 2.288 178.805 176.600 -0.139 0.000 1.011 79 E CA 1.734 58.053 56.400 -0.135 0.000 0.815 79 E CB 0.031 29.654 29.700 -0.127 0.000 0.755 79 E HN 0.238 nan 8.360 nan 0.000 0.451 80 R N -1.019 119.408 120.500 -0.121 0.000 2.066 80 R HA 0.013 4.353 4.340 -0.000 0.000 0.232 80 R C 2.522 178.767 176.300 -0.092 0.000 1.131 80 R CA 1.245 57.289 56.100 -0.092 0.000 0.955 80 R CB -0.522 29.745 30.300 -0.055 0.000 0.851 80 R HN 0.324 nan 8.270 nan 0.000 0.432 81 G N 0.313 109.052 108.800 -0.101 0.000 2.551 81 G HA2 -0.100 3.859 3.960 -0.000 0.000 0.216 81 G HA3 -0.100 3.859 3.960 -0.000 0.000 0.216 81 G C 1.142 175.988 174.900 -0.089 0.000 1.137 81 G CA 0.048 45.099 45.100 -0.081 0.000 0.798 81 G HN 0.080 nan 8.290 nan 0.000 0.536 82 L N -0.327 120.826 121.223 -0.115 0.000 2.546 82 L HA 0.480 4.820 4.340 -0.000 0.000 0.182 82 L C 2.516 179.308 176.870 -0.130 0.000 1.167 82 L CA 0.866 55.641 54.840 -0.109 0.000 0.845 82 L CB -0.792 41.203 42.059 -0.107 0.000 1.134 82 L HN 0.070 nan 8.230 nan 0.000 0.500 83 L N -0.677 120.459 121.223 -0.144 0.000 2.005 83 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 83 L C 2.495 179.225 176.870 -0.235 0.000 1.072 83 L CA 1.339 56.085 54.840 -0.156 0.000 0.744 83 L CB -0.561 41.414 42.059 -0.140 0.000 0.895 83 L HN 0.276 nan 8.230 nan 0.000 0.433 84 L N -0.547 120.494 121.223 -0.303 0.000 2.109 84 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 84 L C 2.798 179.203 176.870 -0.775 0.000 1.086 84 L CA 0.937 55.420 54.840 -0.595 0.000 0.760 84 L CB -0.488 41.265 42.059 -0.509 0.000 0.910 84 L HN 0.265 nan 8.230 nan 0.000 0.437 85 R N 0.712 120.999 120.500 -0.356 0.000 2.091 85 R HA -0.188 4.152 4.340 -0.000 0.000 0.238 85 R C 2.345 178.555 176.300 -0.149 0.000 1.136 85 R CA 1.421 57.425 56.100 -0.161 0.000 0.959 85 R CB -0.269 29.998 30.300 -0.056 0.000 0.856 85 R HN 0.265 nan 8.270 nan 0.000 0.437 86 L N 0.232 121.353 121.223 -0.170 0.000 1.989 86 L HA -0.230 4.110 4.340 -0.000 0.000 0.211 86 L C 2.793 179.529 176.870 -0.223 0.000 1.071 86 L CA 1.784 56.531 54.840 -0.156 0.000 0.749 86 L CB -0.343 41.651 42.059 -0.109 0.000 0.890 86 L HN 0.277 nan 8.230 nan 0.000 0.431 87 R N -1.135 119.228 120.500 -0.228 0.000 2.083 87 R HA -0.197 4.143 4.340 -0.000 0.000 0.237 87 R C 2.198 178.445 176.300 -0.089 0.000 1.137 87 R CA 1.712 57.706 56.100 -0.178 0.000 0.951 87 R CB -0.317 29.858 30.300 -0.208 0.000 0.851 87 R HN 0.189 nan 8.270 nan 0.000 0.434 88 F N 1.065 120.983 119.950 -0.054 0.000 2.113 88 F HA -0.103 4.424 4.527 -0.000 0.000 0.297 88 F C 2.390 178.154 175.800 -0.059 0.000 1.103 88 F CA 0.948 58.931 58.000 -0.028 0.000 1.248 88 F CB -0.829 38.168 39.000 -0.005 0.000 0.999 88 F HN -0.046 nan 8.300 nan 0.000 0.475 89 E N 0.251 120.499 120.200 0.080 0.000 2.110 89 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 89 E C 2.123 178.681 176.600 -0.069 0.000 0.988 89 E CA 0.913 57.315 56.400 0.003 0.000 0.804 89 E CB -0.426 29.260 29.700 -0.024 0.000 0.745 89 E HN 0.385 nan 8.360 nan 0.000 0.458 90 L N 0.881 121.968 121.223 -0.226 0.000 2.629 90 L HA 0.049 4.388 4.340 -0.000 0.000 0.230 90 L C 0.097 176.803 176.870 -0.273 0.000 1.151 90 L CA -0.196 54.431 54.840 -0.355 0.000 0.924 90 L CB -0.037 41.587 42.059 -0.725 0.000 1.137 90 L HN -0.016 nan 8.230 nan 0.000 0.457 91 D N 1.179 121.538 120.400 -0.069 0.000 2.689 91 D HA -0.259 4.381 4.640 -0.000 0.000 0.237 91 D C 0.222 176.635 176.300 0.189 0.000 1.148 91 D CA 0.725 54.814 54.000 0.148 0.000 0.656 91 D CB -1.308 39.625 40.800 0.221 0.000 1.050 91 D HN 0.509 nan 8.370 nan 0.000 0.426 92 H N 0.631 119.736 119.070 0.058 0.000 2.855 92 H HA 0.103 4.659 4.556 -0.000 0.000 0.238 92 H C 1.752 177.035 175.328 -0.076 0.000 1.847 92 H CA -0.215 55.770 56.048 -0.106 0.000 1.368 92 H CB 0.247 29.926 29.762 -0.138 0.000 1.758 92 H HN 0.376 nan 8.280 nan 0.000 0.546 93 H N 0.425 119.571 119.070 0.126 0.000 2.535 93 H HA 0.047 4.603 4.556 -0.000 0.000 0.273 93 H C 0.303 175.672 175.328 0.069 0.000 0.983 93 H CA 0.147 56.248 56.048 0.088 0.000 1.238 93 H CB 0.430 30.210 29.762 0.030 0.000 1.412 93 H HN 0.356 nan 8.280 nan 0.000 0.562 94 I N 2.667 123.125 120.570 -0.186 0.000 2.312 94 I HA 0.069 4.239 4.170 -0.000 0.000 0.290 94 I C 0.198 176.255 176.117 -0.099 0.000 1.008 94 I CA -0.283 60.968 61.300 -0.081 0.000 1.226 94 I CB 1.313 39.251 38.000 -0.103 0.000 1.371 94 I HN 0.174 nan 8.210 nan 0.000 0.468 95 N N 7.472 126.151 118.700 -0.035 0.000 2.485 95 N HA 0.270 5.010 4.740 -0.000 0.000 0.243 95 N C -1.352 174.135 175.510 -0.038 0.000 0.987 95 N CA -0.655 52.358 53.050 -0.061 0.000 0.940 95 N CB 1.137 39.609 38.487 -0.026 0.000 1.122 95 N HN 0.402 nan 8.380 nan 0.000 0.509 96 L N 4.510 125.695 121.223 -0.063 0.000 2.275 96 L HA 0.454 4.794 4.340 -0.000 0.000 0.288 96 L C -0.491 176.367 176.870 -0.021 0.000 1.046 96 L CA -0.245 54.581 54.840 -0.023 0.000 0.805 96 L CB 0.625 42.682 42.059 -0.004 0.000 1.193 96 L HN 0.443 nan 8.230 nan 0.000 0.426 97 R N 5.717 126.211 120.500 -0.010 0.000 2.513 97 R HA 0.387 4.727 4.340 -0.000 0.000 0.283 97 R C -2.654 173.616 176.300 -0.050 0.000 1.535 97 R CA -1.790 54.295 56.100 -0.025 0.000 1.315 97 R CB 1.287 31.575 30.300 -0.021 0.000 1.163 97 R HN 0.432 nan 8.270 nan 0.000 0.573 98 P HA 0.141 nan 4.420 nan 0.000 0.271 98 P C -0.850 176.319 177.300 -0.218 0.000 1.216 98 P CA -0.151 62.886 63.100 -0.106 0.000 0.771 98 P CB 1.054 32.732 31.700 -0.036 0.000 0.864 99 A N 3.465 126.017 122.820 -0.446 0.000 2.586 99 A HA 0.504 4.824 4.320 -0.000 0.000 0.320 99 A C -0.236 176.997 177.584 -0.584 0.000 1.281 99 A CA -0.567 51.098 52.037 -0.621 0.000 0.775 99 A CB 0.266 18.570 19.000 -1.159 0.000 1.122 99 A HN 0.492 nan 8.150 nan 0.000 0.470 100 R N 2.199 122.462 120.500 -0.395 0.000 2.562 100 R HA 0.632 4.972 4.340 -0.000 0.000 0.298 100 R C -1.553 174.478 176.300 -0.450 0.000 0.961 100 R CA -0.769 55.048 56.100 -0.471 0.000 0.881 100 R CB 1.272 31.174 30.300 -0.662 0.000 1.159 100 R HN 0.553 nan 8.270 nan 0.000 0.450 101 L N 5.155 126.184 121.223 -0.323 0.000 2.255 101 L HA 0.359 4.699 4.340 -0.000 0.000 0.289 101 L C -1.520 175.234 176.870 -0.193 0.000 1.046 101 L CA -0.097 54.639 54.840 -0.172 0.000 0.816 101 L CB 0.349 42.366 42.059 -0.069 0.000 1.197 101 L HN 0.551 nan 8.230 nan 0.000 0.427 102 Y N 5.274 125.560 120.300 -0.023 0.000 2.335 102 Y HA 0.454 5.004 4.550 -0.000 0.000 0.323 102 Y C -1.753 174.134 175.900 -0.022 0.000 1.224 102 Y CA -2.305 55.782 58.100 -0.021 0.000 1.241 102 Y CB 0.200 38.646 38.460 -0.023 0.000 1.235 102 Y HN 0.568 nan 8.280 nan 0.000 0.492 103 P HA 0.034 nan 4.420 nan 0.000 0.258 103 P C 0.549 177.878 177.300 0.048 0.000 1.172 103 P CA 1.825 64.970 63.100 0.075 0.000 0.762 103 P CB 0.167 31.906 31.700 0.064 0.000 0.764 104 G N 1.431 110.243 108.800 0.021 0.000 2.175 104 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.244 104 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.244 104 G C -0.007 174.887 174.900 -0.010 0.000 0.982 104 G CA -0.214 44.879 45.100 -0.011 0.000 0.641 104 G HN 0.525 nan 8.290 nan 0.000 0.527 105 V N 1.203 121.132 119.914 0.026 0.000 2.427 105 V HA 0.768 4.888 4.120 -0.000 0.000 0.286 105 V C 0.714 176.823 176.094 0.026 0.000 1.034 105 V CA -0.261 62.058 62.300 0.032 0.000 0.893 105 V CB 1.592 33.462 31.823 0.078 0.000 0.982 105 V HN 1.095 nan 8.190 nan 0.000 0.452 106 A N 3.668 126.499 122.820 0.018 0.000 2.276 106 A HA 0.596 4.916 4.320 -0.000 0.000 0.300 106 A C 0.372 177.967 177.584 0.020 0.000 1.235 106 A CA -0.094 51.953 52.037 0.015 0.000 0.867 106 A CB 0.652 19.658 19.000 0.010 0.000 1.137 106 A HN 0.776 nan 8.150 nan 0.000 0.527 107 S N 2.976 118.688 115.700 0.020 0.000 2.584 107 S HA 0.451 4.921 4.470 -0.000 0.000 0.273 107 S C -1.048 173.565 174.600 0.021 0.000 1.311 107 S CA -1.218 56.995 58.200 0.023 0.000 1.034 107 S CB 0.612 63.827 63.200 0.024 0.000 0.939 107 S HN 0.612 nan 8.310 nan 0.000 0.513 108 P HA 0.084 nan 4.420 nan 0.000 0.237 108 P C -0.149 177.165 177.300 0.023 0.000 1.178 108 P CA 0.381 63.493 63.100 0.022 0.000 0.766 108 P CB 0.013 31.727 31.700 0.023 0.000 0.876 109 L N 0.672 121.912 121.223 0.027 0.000 2.350 109 L HA 0.194 4.534 4.340 -0.000 0.000 0.275 109 L C 1.157 178.039 176.870 0.020 0.000 1.099 109 L CA -0.721 54.135 54.840 0.027 0.000 0.808 109 L CB 0.853 42.934 42.059 0.036 0.000 1.149 109 L HN -0.033 nan 8.230 nan 0.000 0.442 110 S N 0.881 116.591 115.700 0.016 0.000 2.562 110 S HA 0.436 4.906 4.470 -0.000 0.000 0.281 110 S C 0.911 175.518 174.600 0.011 0.000 1.333 110 S CA 0.093 58.300 58.200 0.012 0.000 1.052 110 S CB 1.251 64.456 63.200 0.009 0.000 0.884 110 S HN 1.073 nan 8.310 nan 0.000 0.506 111 G N 1.842 110.647 108.800 0.008 0.000 2.131 111 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.223 111 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.223 111 G C 0.196 175.100 174.900 0.005 0.000 0.990 111 G CA 0.029 45.132 45.100 0.005 0.000 0.671 111 G HN 1.689 nan 8.290 nan 0.000 0.521 112 N N 0.128 118.833 118.700 0.008 0.000 2.700 112 N HA -0.134 4.605 4.740 -0.000 0.000 0.265 112 N C -0.997 174.517 175.510 0.006 0.000 0.975 112 N CA 1.262 54.317 53.050 0.008 0.000 0.800 112 N CB -0.410 38.080 38.487 0.006 0.000 0.908 112 N HN 0.656 nan 8.380 nan 0.000 0.551 113 P HA 0.222 nan 4.420 nan 0.000 0.272 113 P C 0.555 177.860 177.300 0.008 0.000 1.223 113 P CA -0.125 62.980 63.100 0.008 0.000 0.784 113 P CB 0.427 32.138 31.700 0.018 0.000 0.923 114 G N 2.197 110.998 108.800 0.000 0.000 2.298 114 G HA2 0.395 4.355 3.960 -0.000 0.000 0.263 114 G HA3 0.395 4.355 3.960 -0.000 0.000 0.263 114 G C -0.239 174.676 174.900 0.025 0.000 1.229 114 G CA -0.360 44.739 45.100 -0.002 0.000 0.976 114 G HN 0.436 nan 8.290 nan 0.000 0.459 115 I N 2.392 122.974 120.570 0.021 0.000 2.500 115 I HA 0.303 4.473 4.170 -0.000 0.000 0.286 115 I C -1.286 174.826 176.117 -0.008 0.000 1.063 115 I CA -0.687 60.660 61.300 0.078 0.000 1.062 115 I CB 2.519 40.568 38.000 0.081 0.000 1.223 115 I HN 0.357 nan 8.210 nan 0.000 0.435 116 D N 7.745 128.192 120.400 0.078 0.000 2.445 116 D HA 0.332 4.972 4.640 -0.000 0.000 0.236 116 D C -1.412 174.976 176.300 0.147 0.000 1.315 116 D CA -0.144 53.847 54.000 -0.016 0.000 0.924 116 D CB 0.725 41.502 40.800 -0.038 0.000 1.447 116 D HN 0.301 nan 8.370 nan 0.000 0.532 117 F N 0.418 120.367 119.950 -0.001 0.000 2.650 117 F HA 0.871 5.397 4.527 -0.000 0.000 0.320 117 F C -1.602 174.197 175.800 -0.001 0.000 1.091 117 F CA -1.030 56.985 58.000 0.026 0.000 0.962 117 F CB 1.276 40.331 39.000 0.092 0.000 1.363 117 F HN -0.109 nan 8.300 nan 0.000 0.482 118 V N 2.103 122.169 119.914 0.252 0.000 2.577 118 V HA 0.535 4.655 4.120 -0.000 0.000 0.303 118 V C -0.865 175.334 176.094 0.175 0.000 1.042 118 V CA -0.853 61.514 62.300 0.110 0.000 0.872 118 V CB 1.702 33.565 31.823 0.067 0.000 0.998 118 V HN 0.789 nan 8.190 nan 0.000 0.423 119 V N 5.157 125.142 119.914 0.118 0.000 2.394 119 V HA 0.461 4.581 4.120 -0.000 0.000 0.282 119 V C -0.121 175.997 176.094 0.041 0.000 1.031 119 V CA -0.591 61.755 62.300 0.077 0.000 0.881 119 V CB 1.690 33.554 31.823 0.069 0.000 0.982 119 V HN 0.601 nan 8.190 nan 0.000 0.451 120 V N 5.957 125.894 119.914 0.038 0.000 2.313 120 V HA 0.469 4.589 4.120 -0.000 0.000 0.278 120 V C 0.232 176.366 176.094 0.067 0.000 1.017 120 V CA -0.596 61.733 62.300 0.048 0.000 0.823 120 V CB 1.150 33.006 31.823 0.055 0.000 1.010 120 V HN 0.912 nan 8.190 nan 0.000 0.443 121 R N 3.832 124.370 120.500 0.063 0.000 2.338 121 R HA 0.364 4.704 4.340 -0.000 0.000 0.317 121 R C -0.105 176.273 176.300 0.130 0.000 0.968 121 R CA -0.591 55.555 56.100 0.077 0.000 0.849 121 R CB 1.325 31.651 30.300 0.044 0.000 1.128 121 R HN 0.670 nan 8.270 nan 0.000 0.448 122 E N 2.910 123.238 120.200 0.213 0.000 2.465 122 E HA -0.005 4.345 4.350 -0.000 0.000 0.260 122 E C -0.015 176.701 176.600 0.194 0.000 0.980 122 E CA 0.591 57.147 56.400 0.259 0.000 0.927 122 E CB 1.307 31.261 29.700 0.422 0.000 0.934 122 E HN 0.899 nan 8.360 nan 0.000 0.459 123 G N 2.191 111.108 108.800 0.196 0.000 2.944 123 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.220 123 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.220 123 G C 0.955 176.031 174.900 0.292 0.000 1.100 123 G CA 0.552 45.765 45.100 0.189 0.000 0.780 123 G HN 0.574 nan 8.290 nan 0.000 0.539 124 T N -1.819 112.917 114.554 0.303 0.000 3.043 124 T HA 0.346 4.696 4.350 -0.000 0.000 0.272 124 T C 0.587 175.369 174.700 0.136 0.000 0.990 124 T CA 0.254 62.571 62.100 0.362 0.000 0.897 124 T CB 0.404 69.456 68.868 0.306 0.000 1.111 124 T HN 0.532 nan 8.240 nan 0.000 0.529 125 E N 0.443 120.727 120.200 0.139 0.000 2.417 125 E HA 0.667 5.017 4.350 -0.000 0.000 0.200 125 E C 0.493 177.141 176.600 0.080 0.000 0.791 125 E CA -0.897 55.538 56.400 0.058 0.000 0.911 125 E CB 0.322 30.060 29.700 0.063 0.000 1.936 125 E HN 0.355 nan 8.360 nan 0.000 0.395 126 G N 0.036 108.872 108.800 0.060 0.000 2.642 126 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.231 126 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.231 126 G C -2.116 172.760 174.900 -0.039 0.000 1.338 126 G CA -0.186 44.920 45.100 0.010 0.000 0.883 126 G HN 0.483 nan 8.290 nan 0.000 0.570 127 P HA 0.062 nan 4.420 nan 0.000 0.222 127 P C 0.721 178.076 177.300 0.091 0.000 1.147 127 P CA 1.150 64.167 63.100 -0.139 0.000 0.790 127 P CB -0.013 31.446 31.700 -0.403 0.000 0.780 128 Y N -0.788 119.537 120.300 0.042 0.000 2.746 128 Y HA 0.179 4.729 4.550 -0.000 0.000 0.312 128 Y C 1.392 177.392 175.900 0.165 0.000 1.117 128 Y CA -0.317 57.833 58.100 0.082 0.000 1.324 128 Y CB -1.259 37.250 38.460 0.082 0.000 1.173 128 Y HN 0.034 nan 8.280 nan 0.000 0.529 129 T N -4.919 109.776 114.554 0.235 0.000 3.092 129 T HA 0.397 4.747 4.350 -0.000 0.000 0.258 129 T C 1.511 176.259 174.700 0.080 0.000 1.031 129 T CA 0.310 62.480 62.100 0.116 0.000 0.925 129 T CB 0.127 68.908 68.868 -0.144 0.000 1.036 129 T HN 0.384 nan 8.240 nan 0.000 0.544 130 G N 1.638 110.501 108.800 0.105 0.000 2.130 130 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.216 130 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.216 130 G C -0.199 174.723 174.900 0.038 0.000 0.999 130 G CA -0.244 44.898 45.100 0.070 0.000 0.686 130 G HN 0.653 nan 8.290 nan 0.000 0.515 131 N N 1.034 119.754 118.700 0.032 0.000 2.439 131 N HA 0.606 5.346 4.740 -0.000 0.000 0.249 131 N C 0.611 176.133 175.510 0.020 0.000 1.003 131 N CA 1.314 54.372 53.050 0.014 0.000 0.942 131 N CB 1.028 39.516 38.487 0.001 0.000 1.115 131 N HN 1.168 nan 8.380 nan 0.000 0.505 132 G N 0.878 109.687 108.800 0.015 0.000 2.368 132 G HA2 0.465 4.425 3.960 -0.000 0.000 0.269 132 G HA3 0.465 4.425 3.960 -0.000 0.000 0.269 132 G C -0.808 174.100 174.900 0.013 0.000 1.291 132 G CA -0.015 45.095 45.100 0.016 0.000 0.903 132 G HN 0.798 nan 8.290 nan 0.000 0.483 133 G N -1.891 106.918 108.800 0.014 0.000 2.327 133 G HA2 0.780 4.740 3.960 -0.000 0.000 0.291 133 G HA3 0.780 4.740 3.960 -0.000 0.000 0.291 133 G C -1.031 173.876 174.900 0.011 0.000 1.290 133 G CA 1.065 46.172 45.100 0.011 0.000 0.857 133 G HN 2.483 nan 8.290 nan 0.000 0.520 134 A N -0.763 122.062 122.820 0.010 0.000 2.589 134 A HA 0.840 5.160 4.320 -0.000 0.000 0.296 134 A C -0.730 176.859 177.584 0.008 0.000 1.062 134 A CA -0.060 51.983 52.037 0.009 0.000 0.686 134 A CB 1.078 20.084 19.000 0.010 0.000 1.282 134 A HN 2.115 nan 8.150 nan 0.000 0.404 135 I N -1.741 118.834 120.570 0.007 0.000 2.740 135 I HA 0.781 4.951 4.170 -0.000 0.000 0.303 135 I C 0.465 176.586 176.117 0.007 0.000 1.044 135 I CA -1.113 60.191 61.300 0.006 0.000 1.064 135 I CB 1.826 39.830 38.000 0.006 0.000 1.249 135 I HN 0.820 nan 8.210 nan 0.000 0.433 136 R N 1.624 122.127 120.500 0.006 0.000 3.416 136 R HA -0.103 4.236 4.340 -0.000 0.000 0.263 136 R C -0.513 175.791 176.300 0.006 0.000 1.053 136 R CA 0.243 56.346 56.100 0.006 0.000 0.705 136 R CB -2.144 28.159 30.300 0.006 0.000 1.124 136 R HN 0.552 nan 8.270 nan 0.000 0.444 137 V N 0.285 120.203 119.914 0.007 0.000 2.694 137 V HA 0.158 4.278 4.120 -0.000 0.000 0.306 137 V C 1.863 177.961 176.094 0.006 0.000 1.054 137 V CA 1.726 64.030 62.300 0.007 0.000 1.161 137 V CB 1.207 33.034 31.823 0.007 0.000 0.916 137 V HN 0.813 nan 8.190 nan 0.000 0.490 138 G N 3.250 112.053 108.800 0.006 0.000 2.159 138 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.256 138 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.256 138 G C 0.247 175.150 174.900 0.006 0.000 0.977 138 G CA 0.439 45.542 45.100 0.006 0.000 0.652 138 G HN 1.290 nan 8.290 nan 0.000 0.531 139 T N -3.447 111.110 114.554 0.006 0.000 2.940 139 T HA 0.725 5.075 4.350 -0.000 0.000 0.288 139 T C -1.533 173.170 174.700 0.006 0.000 1.045 139 T CA -1.029 61.074 62.100 0.005 0.000 1.018 139 T CB 2.522 71.394 68.868 0.005 0.000 1.151 139 T HN -0.135 nan 8.240 nan 0.000 0.529 140 P HA 0.115 nan 4.420 nan 0.000 0.230 140 P C 0.358 177.662 177.300 0.006 0.000 1.158 140 P CA 0.597 63.700 63.100 0.006 0.000 0.769 140 P CB -0.227 31.477 31.700 0.005 0.000 0.807 141 N N -0.874 117.829 118.700 0.006 0.000 2.270 141 N HA 0.023 4.763 4.740 -0.000 0.000 0.198 141 N C 0.352 175.866 175.510 0.007 0.000 1.117 141 N CA -0.193 52.860 53.050 0.006 0.000 0.845 141 N CB 0.031 38.522 38.487 0.006 0.000 0.980 141 N HN 0.234 nan 8.380 nan 0.000 0.486 142 E N 1.305 121.509 120.200 0.007 0.000 2.414 142 E HA 0.119 4.469 4.350 -0.000 0.000 0.263 142 E C -0.978 175.627 176.600 0.009 0.000 1.000 142 E CA -0.033 56.372 56.400 0.008 0.000 0.914 142 E CB 0.598 30.303 29.700 0.008 0.000 0.948 142 E HN -0.146 nan 8.360 nan 0.000 0.444 143 V N 3.351 123.270 119.914 0.009 0.000 2.525 143 V HA 0.609 4.729 4.120 -0.000 0.000 0.299 143 V C -0.567 175.534 176.094 0.011 0.000 1.034 143 V CA -0.628 61.678 62.300 0.010 0.000 0.863 143 V CB 1.431 33.260 31.823 0.010 0.000 0.999 143 V HN 0.788 nan 8.190 nan 0.000 0.423 144 A N 3.288 126.116 122.820 0.013 0.000 2.343 144 A HA 0.909 5.229 4.320 -0.000 0.000 0.316 144 A C 0.020 177.614 177.584 0.017 0.000 1.104 144 A CA -0.482 51.564 52.037 0.015 0.000 0.768 144 A CB 1.475 20.485 19.000 0.016 0.000 1.213 144 A HN 0.912 nan 8.150 nan 0.000 0.456 145 T N 0.115 114.680 114.554 0.017 0.000 2.855 145 T HA 0.755 5.105 4.350 -0.000 0.000 0.281 145 T C -0.869 173.844 174.700 0.023 0.000 1.007 145 T CA -0.741 61.371 62.100 0.020 0.000 1.009 145 T CB 1.665 70.542 68.868 0.016 0.000 0.983 145 T HN 0.521 nan 8.240 nan 0.000 0.455 146 E N 1.989 122.206 120.200 0.027 0.000 2.224 146 E HA 0.494 4.844 4.350 -0.000 0.000 0.265 146 E C -1.050 175.566 176.600 0.027 0.000 0.878 146 E CA -0.770 55.650 56.400 0.033 0.000 0.759 146 E CB 2.524 32.251 29.700 0.046 0.000 1.164 146 E HN 0.545 nan 8.360 nan 0.000 0.414 147 V N 1.717 121.645 119.914 0.023 0.000 2.417 147 V HA 0.271 4.391 4.120 -0.000 0.000 0.291 147 V C 0.322 176.424 176.094 0.014 0.000 1.024 147 V CA -0.694 61.616 62.300 0.017 0.000 0.861 147 V CB 1.694 33.523 31.823 0.009 0.000 0.985 147 V HN 0.593 nan 8.190 nan 0.000 0.436 148 S N 4.564 120.272 115.700 0.014 0.000 2.430 148 S HA 0.532 5.002 4.470 -0.000 0.000 0.289 148 S C -0.531 174.087 174.600 0.031 0.000 1.143 148 S CA -0.450 57.754 58.200 0.008 0.000 1.067 148 S CB 0.735 63.925 63.200 -0.016 0.000 0.964 148 S HN 0.499 nan 8.310 nan 0.000 0.485 149 V N 7.251 127.179 119.914 0.023 0.000 2.370 149 V HA 0.481 4.601 4.120 -0.000 0.000 0.279 149 V C -0.038 176.087 176.094 0.051 0.000 1.029 149 V CA -0.752 61.563 62.300 0.025 0.000 0.870 149 V CB 1.211 33.032 31.823 -0.004 0.000 0.984 149 V HN 0.856 nan 8.190 nan 0.000 0.451 150 N N 2.774 121.514 118.700 0.067 0.000 2.258 150 N HA 0.631 5.371 4.740 -0.000 0.000 0.299 150 N C -0.698 174.832 175.510 0.033 0.000 1.047 150 N CA -0.443 52.660 53.050 0.087 0.000 0.814 150 N CB 2.865 41.451 38.487 0.165 0.000 1.413 150 N HN 0.759 nan 8.380 nan 0.000 0.478 151 T N -2.554 112.000 114.554 -0.001 0.000 2.893 151 T HA 0.537 4.887 4.350 -0.000 0.000 0.293 151 T C 1.059 175.720 174.700 -0.065 0.000 1.027 151 T CA -0.681 61.416 62.100 -0.005 0.000 0.988 151 T CB 1.940 70.843 68.868 0.059 0.000 1.043 151 T HN 0.414 nan 8.240 nan 0.000 0.461 152 A N 2.408 125.199 122.820 -0.047 0.000 1.903 152 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 152 A C 1.809 179.366 177.584 -0.044 0.000 1.191 152 A CA 2.071 54.068 52.037 -0.067 0.000 0.638 152 A CB -1.297 17.688 19.000 -0.024 0.000 0.823 152 A HN 0.976 nan 8.150 nan 0.000 0.451 153 F N 0.956 120.841 119.950 -0.108 0.000 2.025 153 F HA -0.147 4.379 4.527 -0.000 0.000 0.297 153 F C 2.352 178.075 175.800 -0.128 0.000 1.132 153 F CA 2.152 60.090 58.000 -0.103 0.000 1.191 153 F CB -0.928 38.019 39.000 -0.087 0.000 0.963 153 F HN 0.179 nan 8.300 nan 0.000 0.481 154 G N -0.507 108.160 108.800 -0.221 0.000 2.403 154 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.216 154 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.216 154 G C 1.696 176.419 174.900 -0.295 0.000 1.154 154 G CA 0.991 45.906 45.100 -0.308 0.000 0.784 154 G HN 0.387 nan 8.290 nan 0.000 0.538 155 V N 0.345 120.051 119.914 -0.347 0.000 2.379 155 V HA -0.064 4.056 4.120 -0.000 0.000 0.245 155 V C 2.763 178.607 176.094 -0.417 0.000 1.044 155 V CA 1.723 63.655 62.300 -0.613 0.000 1.036 155 V CB -0.419 30.807 31.823 -0.996 0.000 0.664 155 V HN 0.303 nan 8.190 nan 0.000 0.453 156 R N -0.101 120.226 120.500 -0.289 0.000 2.091 156 R HA -0.186 4.154 4.340 -0.000 0.000 0.238 156 R C 2.582 178.806 176.300 -0.127 0.000 1.136 156 R CA 1.749 57.749 56.100 -0.167 0.000 0.959 156 R CB -0.179 30.048 30.300 -0.121 0.000 0.856 156 R HN 0.449 nan 8.270 nan 0.000 0.437 157 R N -0.490 119.881 120.500 -0.216 0.000 2.080 157 R HA -0.141 4.198 4.340 -0.000 0.000 0.236 157 R C 2.306 178.607 176.300 0.000 0.000 1.137 157 R CA 1.913 57.915 56.100 -0.163 0.000 0.943 157 R CB -0.474 29.587 30.300 -0.399 0.000 0.846 157 R HN 0.102 nan 8.270 nan 0.000 0.431 158 V N 0.369 120.290 119.914 0.011 0.000 2.358 158 V HA -0.199 3.920 4.120 -0.000 0.000 0.246 158 V C 2.335 178.504 176.094 0.126 0.000 1.047 158 V CA 1.509 63.880 62.300 0.119 0.000 1.035 158 V CB -0.292 31.642 31.823 0.184 0.000 0.658 158 V HN 0.151 nan 8.190 nan 0.000 0.452 159 V N 0.414 120.382 119.914 0.090 0.000 2.295 159 V HA -0.280 3.839 4.120 -0.000 0.000 0.246 159 V C 2.744 178.981 176.094 0.237 0.000 1.049 159 V CA 2.092 64.493 62.300 0.168 0.000 1.024 159 V CB -1.166 30.755 31.823 0.162 0.000 0.648 159 V HN 0.562 nan 8.190 nan 0.000 0.447 160 A N 0.054 122.984 122.820 0.182 0.000 1.908 160 A HA -0.347 3.973 4.320 -0.000 0.000 0.218 160 A C 2.046 179.711 177.584 0.135 0.000 1.181 160 A CA 2.406 54.555 52.037 0.186 0.000 0.627 160 A CB -0.810 18.282 19.000 0.154 0.000 0.818 160 A HN 0.646 nan 8.150 nan 0.000 0.445 161 D N -0.615 119.857 120.400 0.120 0.000 2.144 161 D HA -0.013 4.627 4.640 -0.000 0.000 0.199 161 D C 1.969 178.303 176.300 0.057 0.000 0.984 161 D CA 1.454 55.515 54.000 0.101 0.000 0.834 161 D CB -0.139 40.728 40.800 0.112 0.000 0.955 161 D HN 0.369 nan 8.370 nan 0.000 0.465 162 A N -0.689 122.150 122.820 0.032 0.000 1.929 162 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 162 A C 1.951 179.440 177.584 -0.158 0.000 1.176 162 A CA 0.747 52.753 52.037 -0.052 0.000 0.628 162 A CB -0.998 17.955 19.000 -0.079 0.000 0.816 162 A HN 0.309 nan 8.150 nan 0.000 0.444 163 F N 0.544 120.344 119.950 -0.249 0.000 2.134 163 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 163 F C 2.543 178.068 175.800 -0.457 0.000 1.097 163 F CA 1.737 59.414 58.000 -0.538 0.000 1.264 163 F CB -0.087 38.187 39.000 -1.211 0.000 1.001 163 F HN 0.188 nan 8.300 nan 0.000 0.479 164 E N 0.109 120.245 120.200 -0.106 0.000 2.077 164 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 164 E C 2.348 178.991 176.600 0.072 0.000 0.989 164 E CA 0.991 57.434 56.400 0.073 0.000 0.800 164 E CB -0.342 29.441 29.700 0.139 0.000 0.746 164 E HN 0.436 nan 8.360 nan 0.000 0.452 165 R N 0.418 120.942 120.500 0.040 0.000 2.075 165 R HA -0.023 4.317 4.340 -0.000 0.000 0.232 165 R C 2.372 178.695 176.300 0.038 0.000 1.126 165 R CA 1.179 57.307 56.100 0.046 0.000 0.963 165 R CB -0.336 29.989 30.300 0.042 0.000 0.858 165 R HN 0.091 nan 8.270 nan 0.000 0.435 166 A N 1.389 124.210 122.820 0.001 0.000 1.933 166 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 166 A C 2.137 179.760 177.584 0.065 0.000 1.175 166 A CA 1.467 53.514 52.037 0.016 0.000 0.628 166 A CB -0.501 18.468 19.000 -0.051 0.000 0.814 166 A HN 0.271 nan 8.150 nan 0.000 0.444 167 R N -0.249 120.305 120.500 0.090 0.000 2.080 167 R HA -0.139 4.201 4.340 -0.000 0.000 0.236 167 R C 2.122 178.482 176.300 0.100 0.000 1.137 167 R CA 1.880 58.060 56.100 0.134 0.000 0.943 167 R CB -0.291 30.129 30.300 0.200 0.000 0.846 167 R HN 0.469 nan 8.270 nan 0.000 0.431 168 R N -0.399 120.152 120.500 0.085 0.000 2.316 168 R HA -0.000 4.340 4.340 -0.000 0.000 0.202 168 R C 1.376 177.710 176.300 0.057 0.000 1.029 168 R CA 0.755 56.895 56.100 0.066 0.000 1.018 168 R CB 0.147 30.484 30.300 0.063 0.000 0.888 168 R HN 0.280 nan 8.270 nan 0.000 0.471 169 R N -0.514 120.022 120.500 0.061 0.000 2.188 169 R HA 0.306 4.646 4.340 -0.000 0.000 0.118 169 R C 1.061 177.397 176.300 0.059 0.000 1.695 169 R CA -0.514 55.621 56.100 0.057 0.000 1.482 169 R CB 0.219 30.556 30.300 0.061 0.000 1.232 169 R HN -0.077 nan 8.270 nan 0.000 0.459 170 R N 1.205 121.746 120.500 0.068 0.000 2.468 170 R HA 0.221 4.561 4.340 -0.000 0.000 0.280 170 R C -0.479 175.877 176.300 0.093 0.000 0.963 170 R CA 0.022 56.161 56.100 0.066 0.000 1.083 170 R CB 0.470 30.799 30.300 0.048 0.000 1.200 170 R HN 0.372 nan 8.270 nan 0.000 0.541 171 K N 0.936 121.397 120.400 0.101 0.000 3.117 171 K HA -0.208 4.112 4.320 -0.000 0.000 0.269 171 K C -0.732 175.957 176.600 0.148 0.000 1.098 171 K CA 0.735 57.091 56.287 0.115 0.000 0.785 171 K CB -1.639 30.926 32.500 0.109 0.000 1.242 171 K HN 0.404 nan 8.250 nan 0.000 0.491 172 H N 0.214 119.293 119.070 0.015 0.000 2.689 172 H HA 0.440 4.996 4.556 -0.000 0.000 0.346 172 H C -1.534 173.769 175.328 -0.041 0.000 1.037 172 H CA -0.894 55.151 56.048 -0.004 0.000 1.234 172 H CB 1.470 31.228 29.762 -0.007 0.000 1.572 172 H HN 0.115 nan 8.280 nan 0.000 0.524 173 L N 4.391 125.409 121.223 -0.342 0.000 2.341 173 L HA 0.411 4.751 4.340 -0.000 0.000 0.278 173 L C -0.733 175.940 176.870 -0.327 0.000 1.005 173 L CA -0.157 54.493 54.840 -0.317 0.000 0.818 173 L CB 1.954 43.690 42.059 -0.539 0.000 1.259 173 L HN 0.553 nan 8.230 nan 0.000 0.418 174 T N 5.750 120.230 114.554 -0.122 0.000 2.770 174 T HA 0.449 4.799 4.350 -0.000 0.000 0.283 174 T C -0.677 173.979 174.700 -0.073 0.000 0.988 174 T CA -0.294 61.771 62.100 -0.058 0.000 0.957 174 T CB 1.041 69.975 68.868 0.109 0.000 0.930 174 T HN 0.522 nan 8.240 nan 0.000 0.443 175 L N 5.284 126.488 121.223 -0.032 0.000 2.331 175 L HA 0.575 4.915 4.340 -0.000 0.000 0.278 175 L C -0.774 176.021 176.870 -0.124 0.000 1.106 175 L CA -0.039 54.815 54.840 0.024 0.000 0.824 175 L CB 0.632 42.830 42.059 0.232 0.000 1.142 175 L HN 0.421 nan 8.230 nan 0.000 0.443 176 V N 6.242 126.058 119.914 -0.164 0.000 2.409 176 V HA 0.545 4.665 4.120 -0.000 0.000 0.291 176 V C -0.149 175.864 176.094 -0.135 0.000 1.020 176 V CA -0.460 61.669 62.300 -0.285 0.000 0.848 176 V CB 0.982 32.628 31.823 -0.295 0.000 0.990 176 V HN 0.924 nan 8.190 nan 0.000 0.430 177 H N 4.036 122.995 119.070 -0.186 0.000 3.754 177 H HA 0.541 5.097 4.556 -0.000 0.000 0.335 177 H C -1.103 174.221 175.328 -0.008 0.000 1.601 177 H CA -0.695 55.346 56.048 -0.011 0.000 1.145 177 H CB 1.978 31.839 29.762 0.165 0.000 1.638 177 H HN 0.432 nan 8.280 nan 0.000 0.765 178 K N 1.103 121.768 120.400 0.441 0.000 3.262 178 K HA 0.161 4.481 4.320 -0.000 0.000 0.166 178 K C 0.329 177.129 176.600 0.333 0.000 1.091 178 K CA 0.513 56.947 56.287 0.246 0.000 0.798 178 K CB -0.191 32.319 32.500 0.017 0.000 0.953 178 K HN 0.592 nan 8.250 nan 0.000 0.588 179 T N -1.779 113.035 114.554 0.433 0.000 2.962 179 T HA -0.137 4.213 4.350 -0.000 0.000 0.270 179 T C 1.428 176.176 174.700 0.081 0.000 1.088 179 T CA 1.364 63.576 62.100 0.188 0.000 1.127 179 T CB -0.317 68.529 68.868 -0.037 0.000 0.883 179 T HN 0.413 nan 8.240 nan 0.000 0.493 180 N N 1.307 120.054 118.700 0.078 0.000 2.396 180 N HA -0.030 4.710 4.740 -0.000 0.000 0.180 180 N C 1.533 177.011 175.510 -0.053 0.000 1.028 180 N CA 0.785 53.829 53.050 -0.011 0.000 0.893 180 N CB -0.462 38.004 38.487 -0.036 0.000 0.967 180 N HN 0.456 nan 8.380 nan 0.000 0.440 181 V N 0.206 120.093 119.914 -0.046 0.000 3.151 181 V HA 0.224 4.344 4.120 -0.000 0.000 0.241 181 V C 0.990 177.082 176.094 -0.003 0.000 1.173 181 V CA 0.150 62.430 62.300 -0.033 0.000 1.154 181 V CB 0.182 31.985 31.823 -0.033 0.000 0.898 181 V HN 0.098 nan 8.190 nan 0.000 0.473 182 L N 2.172 123.435 121.223 0.067 0.000 2.397 182 L HA 0.211 4.551 4.340 -0.000 0.000 0.263 182 L C 1.641 178.527 176.870 0.026 0.000 1.136 182 L CA 0.107 55.013 54.840 0.108 0.000 1.019 182 L CB 0.544 42.766 42.059 0.271 0.000 1.352 182 L HN 0.340 nan 8.230 nan 0.000 0.420 183 T N -2.801 111.632 114.554 -0.202 0.000 3.023 183 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 183 T C 1.358 175.860 174.700 -0.330 0.000 1.093 183 T CA 0.696 62.595 62.100 -0.334 0.000 1.129 183 T CB -0.107 68.450 68.868 -0.518 0.000 0.899 183 T HN 0.252 nan 8.240 nan 0.000 0.491 184 F N 2.179 122.168 119.950 0.065 0.000 2.188 184 F HA 0.513 5.040 4.527 -0.000 0.000 0.289 184 F C 2.952 178.797 175.800 0.075 0.000 1.082 184 F CA 0.164 58.197 58.000 0.055 0.000 1.282 184 F CB -1.239 37.790 39.000 0.049 0.000 1.060 184 F HN 0.219 nan 8.300 nan 0.000 0.493 185 A N 0.557 123.554 122.820 0.294 0.000 1.898 185 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 185 A C 2.518 180.213 177.584 0.186 0.000 1.181 185 A CA 1.775 53.990 52.037 0.298 0.000 0.620 185 A CB -1.620 17.619 19.000 0.398 0.000 0.819 185 A HN 0.407 nan 8.150 nan 0.000 0.442 186 G N -0.427 108.397 108.800 0.041 0.000 2.446 186 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.217 186 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.217 186 G C 1.559 176.422 174.900 -0.061 0.000 1.168 186 G CA 1.294 46.288 45.100 -0.178 0.000 0.771 186 G HN 0.708 nan 8.290 nan 0.000 0.551 187 G N 0.700 109.494 108.800 -0.011 0.000 2.418 187 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.217 187 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.217 187 G C 1.756 176.670 174.900 0.023 0.000 1.158 187 G CA 1.079 46.179 45.100 -0.000 0.000 0.771 187 G HN 0.414 nan 8.290 nan 0.000 0.545 188 L N -0.507 120.743 121.223 0.044 0.000 2.012 188 L HA 0.025 4.365 4.340 -0.000 0.000 0.210 188 L C 2.526 179.366 176.870 -0.049 0.000 1.073 188 L CA 1.641 56.477 54.840 -0.007 0.000 0.748 188 L CB -0.714 41.332 42.059 -0.022 0.000 0.891 188 L HN 0.389 nan 8.230 nan 0.000 0.431 189 W N -0.357 120.891 121.300 -0.086 0.000 2.354 189 W HA -0.178 4.481 4.660 -0.000 0.000 0.315 189 W C 2.542 179.040 176.519 -0.035 0.000 1.206 189 W CA 1.693 58.997 57.345 -0.070 0.000 1.290 189 W CB -0.522 28.832 29.460 -0.176 0.000 1.152 189 W HN 0.093 nan 8.180 nan 0.000 0.489 190 L N -0.176 121.135 121.223 0.146 0.000 1.989 190 L HA -0.270 4.070 4.340 -0.000 0.000 0.211 190 L C 2.592 179.497 176.870 0.059 0.000 1.071 190 L CA 1.644 56.523 54.840 0.065 0.000 0.749 190 L CB -0.784 41.248 42.059 -0.046 0.000 0.890 190 L HN -0.040 nan 8.230 nan 0.000 0.431 191 R N -1.025 119.493 120.500 0.029 0.000 2.096 191 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 191 R C 2.217 178.530 176.300 0.022 0.000 1.127 191 R CA 1.781 57.891 56.100 0.018 0.000 0.968 191 R CB -0.576 29.726 30.300 0.003 0.000 0.861 191 R HN 0.382 nan 8.270 nan 0.000 0.440 192 T N 0.555 115.113 114.554 0.007 0.000 2.777 192 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 192 T C 1.968 176.717 174.700 0.080 0.000 1.040 192 T CA 1.169 63.265 62.100 -0.007 0.000 1.141 192 T CB -0.100 68.696 68.868 -0.120 0.000 0.868 192 T HN 0.000 nan 8.240 nan 0.000 0.444 193 V N 1.919 121.930 119.914 0.162 0.000 2.427 193 V HA -0.132 3.988 4.120 -0.000 0.000 0.248 193 V C 2.286 178.531 176.094 0.253 0.000 1.051 193 V CA 1.544 64.023 62.300 0.298 0.000 1.048 193 V CB -0.546 31.454 31.823 0.295 0.000 0.666 193 V HN 0.391 nan 8.190 nan 0.000 0.456 194 D N 0.214 120.700 120.400 0.142 0.000 2.084 194 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 194 D C 2.232 178.556 176.300 0.041 0.000 0.990 194 D CA 1.481 55.535 54.000 0.089 0.000 0.826 194 D CB -0.165 40.667 40.800 0.054 0.000 0.971 194 D HN 0.552 nan 8.370 nan 0.000 0.453 195 E N 0.128 120.342 120.200 0.023 0.000 2.072 195 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 195 E C 2.281 178.855 176.600 -0.043 0.000 0.985 195 E CA 0.480 56.874 56.400 -0.010 0.000 0.801 195 E CB 0.088 29.782 29.700 -0.010 0.000 0.750 195 E HN 0.041 nan 8.360 nan 0.000 0.452 196 V N 0.950 120.841 119.914 -0.039 0.000 2.427 196 V HA -0.159 3.960 4.120 -0.000 0.000 0.248 196 V C 2.301 178.181 176.094 -0.356 0.000 1.051 196 V CA 1.883 64.114 62.300 -0.115 0.000 1.048 196 V CB -0.802 31.008 31.823 -0.021 0.000 0.666 196 V HN 0.426 nan 8.190 nan 0.000 0.456 197 G N -0.721 107.829 108.800 -0.416 0.000 2.470 197 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 197 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 197 G C 1.388 176.163 174.900 -0.208 0.000 1.121 197 G CA 0.646 45.407 45.100 -0.566 0.000 0.766 197 G HN 0.560 nan 8.290 nan 0.000 0.553 198 E N -0.556 119.567 120.200 -0.128 0.000 2.130 198 E HA -0.142 4.208 4.350 -0.000 0.000 0.196 198 E C 2.011 178.534 176.600 -0.128 0.000 0.998 198 E CA 1.060 57.408 56.400 -0.087 0.000 0.806 198 E CB -0.187 29.473 29.700 -0.066 0.000 0.738 198 E HN 0.416 nan 8.360 nan 0.000 0.459 199 C N 0.057 119.236 119.300 -0.202 0.000 2.573 199 C HA 0.020 4.480 4.460 -0.000 0.000 0.273 199 C C 0.039 174.678 174.990 -0.586 0.000 1.346 199 C CA -0.113 58.694 59.018 -0.352 0.000 1.702 199 C CB -1.294 26.197 27.740 -0.415 0.000 1.751 199 C HN 0.300 nan 8.230 nan 0.000 0.583 200 Y N 0.060 120.235 120.300 -0.209 0.000 2.470 200 Y HA 0.249 4.799 4.550 -0.000 0.000 0.352 200 Y C -1.617 174.262 175.900 -0.035 0.000 0.967 200 Y CA -1.744 56.289 58.100 -0.112 0.000 1.121 200 Y CB 0.131 38.517 38.460 -0.123 0.000 1.149 200 Y HN 0.138 nan 8.280 nan 0.000 0.641 201 P HA -0.151 nan 4.420 nan 0.000 0.225 201 P C 0.689 178.047 177.300 0.095 0.000 1.148 201 P CA 1.395 64.529 63.100 0.057 0.000 0.779 201 P CB 0.338 32.047 31.700 0.015 0.000 0.780 202 D N -0.553 119.921 120.400 0.124 0.000 2.348 202 D HA -0.029 4.610 4.640 -0.000 0.000 0.216 202 D C 0.511 176.906 176.300 0.158 0.000 0.970 202 D CA 0.298 54.375 54.000 0.128 0.000 0.889 202 D CB -0.479 40.397 40.800 0.127 0.000 0.912 202 D HN 0.057 nan 8.370 nan 0.000 0.524 203 V N 1.027 121.070 119.914 0.215 0.000 2.398 203 V HA 0.159 4.279 4.120 -0.000 0.000 0.286 203 V C 0.183 176.375 176.094 0.163 0.000 1.026 203 V CA -1.083 61.344 62.300 0.212 0.000 0.868 203 V CB 1.721 33.742 31.823 0.330 0.000 0.982 203 V HN 0.047 nan 8.190 nan 0.000 0.443 204 E N 3.781 124.037 120.200 0.093 0.000 2.338 204 E HA 0.457 4.806 4.350 -0.000 0.000 0.272 204 E C -1.320 175.182 176.600 -0.163 0.000 1.029 204 E CA -0.331 56.090 56.400 0.034 0.000 0.872 204 E CB 1.440 31.207 29.700 0.113 0.000 1.015 204 E HN 0.484 nan 8.360 nan 0.000 0.417 205 V N 3.227 123.076 119.914 -0.109 0.000 2.540 205 V HA 0.685 4.804 4.120 -0.000 0.000 0.302 205 V C -0.213 175.807 176.094 -0.124 0.000 1.035 205 V CA -0.534 61.675 62.300 -0.151 0.000 0.873 205 V CB 1.210 33.058 31.823 0.043 0.000 0.992 205 V HN 0.834 nan 8.190 nan 0.000 0.428 206 A N 3.959 126.677 122.820 -0.170 0.000 2.386 206 A HA 0.916 5.236 4.320 -0.000 0.000 0.308 206 A C -1.804 175.804 177.584 0.040 0.000 1.128 206 A CA -0.629 51.395 52.037 -0.023 0.000 0.789 206 A CB 1.775 20.792 19.000 0.028 0.000 1.325 206 A HN 0.928 nan 8.150 nan 0.000 0.437 207 Y N 0.321 120.604 120.300 -0.028 0.000 2.391 207 Y HA 0.600 5.150 4.550 -0.000 0.000 0.341 207 Y C -0.567 175.295 175.900 -0.063 0.000 0.965 207 Y CA -0.362 57.712 58.100 -0.044 0.000 1.067 207 Y CB 1.723 40.147 38.460 -0.059 0.000 1.199 207 Y HN 0.724 nan 8.280 nan 0.000 0.450 208 Q N 4.419 123.614 119.800 -1.010 0.000 2.372 208 Q HA 0.306 4.646 4.340 -0.000 0.000 0.273 208 Q C -1.225 174.147 176.000 -1.046 0.000 1.078 208 Q CA -1.224 54.094 55.803 -0.809 0.000 0.806 208 Q CB 2.073 30.648 28.738 -0.272 0.000 1.332 208 Q HN 0.667 nan 8.270 nan 0.000 0.435 209 H N 1.123 119.889 119.070 -0.506 0.000 2.871 209 H HA -0.061 4.495 4.556 -0.000 0.000 0.355 209 H C 1.206 176.325 175.328 -0.348 0.000 1.092 209 H CA 0.146 56.019 56.048 -0.292 0.000 1.420 209 H CB 1.033 30.742 29.762 -0.089 0.000 1.400 209 H HN 0.500 nan 8.280 nan 0.000 0.604 210 V N 2.766 122.491 119.914 -0.315 0.000 2.324 210 V HA -0.309 3.811 4.120 -0.000 0.000 0.250 210 V C 1.670 177.601 176.094 -0.271 0.000 1.060 210 V CA 2.582 64.612 62.300 -0.449 0.000 1.042 210 V CB -0.272 30.982 31.823 -0.948 0.000 0.650 210 V HN 0.855 nan 8.190 nan 0.000 0.450 211 D N 0.670 120.948 120.400 -0.204 0.000 2.144 211 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 211 D C 2.075 178.302 176.300 -0.122 0.000 0.984 211 D CA 1.686 55.604 54.000 -0.136 0.000 0.834 211 D CB -0.790 39.946 40.800 -0.105 0.000 0.955 211 D HN 0.532 nan 8.370 nan 0.000 0.465 212 A N 1.141 123.893 122.820 -0.114 0.000 1.898 212 A HA 0.174 4.493 4.320 -0.000 0.000 0.216 212 A C 2.438 179.929 177.584 -0.154 0.000 1.181 212 A CA 2.154 54.098 52.037 -0.156 0.000 0.620 212 A CB -0.845 18.086 19.000 -0.116 0.000 0.819 212 A HN 0.346 nan 8.150 nan 0.000 0.442 213 A N -1.151 121.617 122.820 -0.087 0.000 1.969 213 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 213 A C 2.265 179.855 177.584 0.009 0.000 1.169 213 A CA 2.155 54.207 52.037 0.025 0.000 0.635 213 A CB -1.124 17.807 19.000 -0.115 0.000 0.810 213 A HN 0.406 nan 8.150 nan 0.000 0.445 214 T N 0.373 114.882 114.554 -0.075 0.000 2.708 214 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 214 T C 1.785 176.473 174.700 -0.020 0.000 1.037 214 T CA 1.585 63.651 62.100 -0.057 0.000 1.146 214 T CB -0.403 68.419 68.868 -0.077 0.000 0.865 214 T HN 0.435 nan 8.240 nan 0.000 0.435 215 I N 0.222 120.752 120.570 -0.067 0.000 2.163 215 I HA -0.226 3.944 4.170 -0.000 0.000 0.243 215 I C 2.309 178.425 176.117 -0.003 0.000 1.085 215 I CA 1.626 62.878 61.300 -0.080 0.000 1.347 215 I CB -0.405 37.485 38.000 -0.183 0.000 1.044 215 I HN 0.415 nan 8.210 nan 0.000 0.408 216 H N -0.607 118.482 119.070 0.032 0.000 2.457 216 H HA -0.145 4.411 4.556 -0.000 0.000 0.294 216 H C 2.272 177.677 175.328 0.128 0.000 1.064 216 H CA 0.908 56.980 56.048 0.040 0.000 1.330 216 H CB 0.098 29.868 29.762 0.013 0.000 1.395 216 H HN 0.278 nan 8.280 nan 0.000 0.541 217 M N 0.062 119.837 119.600 0.292 0.000 2.296 217 M HA -0.147 4.333 4.480 -0.000 0.000 0.265 217 M C 1.094 177.494 176.300 0.167 0.000 1.064 217 M CA 1.071 56.511 55.300 0.234 0.000 1.109 217 M CB 0.296 32.952 32.600 0.094 0.000 1.396 217 M HN 0.229 nan 8.290 nan 0.000 0.430 218 I N -0.866 119.775 120.570 0.118 0.000 2.494 218 I HA -0.093 4.076 4.170 -0.000 0.000 0.250 218 I C 2.497 178.659 176.117 0.074 0.000 1.112 218 I CA 1.599 62.948 61.300 0.081 0.000 1.438 218 I CB -1.654 36.375 38.000 0.049 0.000 1.111 218 I HN 0.384 nan 8.210 nan 0.000 0.431 219 T N -3.150 111.456 114.554 0.087 0.000 3.037 219 T HA 0.059 4.409 4.350 -0.000 0.000 0.252 219 T C 0.781 175.512 174.700 0.053 0.000 1.073 219 T CA 0.402 62.545 62.100 0.073 0.000 1.091 219 T CB 0.276 69.194 68.868 0.083 0.000 0.935 219 T HN 0.083 nan 8.240 nan 0.000 0.488 220 D N 1.350 121.775 120.400 0.042 0.000 3.216 220 D HA 0.282 4.921 4.640 -0.000 0.000 0.348 220 D C -2.051 174.155 176.300 -0.157 0.000 1.407 220 D CA -1.557 52.385 54.000 -0.097 0.000 0.744 220 D CB 0.957 41.613 40.800 -0.240 0.000 1.264 220 D HN 0.072 nan 8.370 nan 0.000 0.543 221 P HA -0.006 nan 4.420 nan 0.000 0.225 221 P C 1.525 178.844 177.300 0.031 0.000 1.148 221 P CA 0.645 63.807 63.100 0.103 0.000 0.779 221 P CB 0.150 31.994 31.700 0.240 0.000 0.780 222 G N 1.386 110.152 108.800 -0.057 0.000 2.559 222 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.216 222 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.216 222 G C 1.661 176.427 174.900 -0.223 0.000 1.126 222 G CA 0.223 45.276 45.100 -0.077 0.000 0.778 222 G HN 0.399 nan 8.290 nan 0.000 0.543 223 R N -0.920 119.302 120.500 -0.464 0.000 2.235 223 R HA 0.131 4.471 4.340 -0.000 0.000 0.213 223 R C -0.087 175.799 176.300 -0.690 0.000 1.059 223 R CA 0.110 55.818 56.100 -0.655 0.000 0.997 223 R CB -0.299 29.467 30.300 -0.891 0.000 0.884 223 R HN 0.208 nan 8.270 nan 0.000 0.462 224 F N 0.840 120.633 119.950 -0.261 0.000 2.385 224 F HA 0.243 4.769 4.527 -0.000 0.000 0.336 224 F C 0.947 176.713 175.800 -0.057 0.000 1.100 224 F CA -1.204 56.648 58.000 -0.248 0.000 1.116 224 F CB 1.457 40.071 39.000 -0.645 0.000 1.166 224 F HN -0.114 nan 8.300 nan 0.000 0.511 225 D N 0.758 121.292 120.400 0.223 0.000 3.094 225 D HA 0.158 4.798 4.640 -0.000 0.000 0.267 225 D C -0.666 175.772 176.300 0.229 0.000 1.542 225 D CA 0.818 54.943 54.000 0.209 0.000 1.157 225 D CB 0.379 41.274 40.800 0.159 0.000 1.098 225 D HN 0.111 nan 8.370 nan 0.000 0.340 226 V N 1.807 121.820 119.914 0.165 0.000 2.495 226 V HA 0.447 4.567 4.120 -0.000 0.000 0.298 226 V C -0.123 175.999 176.094 0.046 0.000 1.031 226 V CA -0.705 61.652 62.300 0.095 0.000 0.871 226 V CB 1.862 33.691 31.823 0.010 0.000 0.988 226 V HN 0.155 nan 8.190 nan 0.000 0.432 227 I N 4.409 124.988 120.570 0.016 0.000 2.404 227 I HA 0.535 4.705 4.170 -0.000 0.000 0.293 227 I C -0.589 175.500 176.117 -0.048 0.000 0.992 227 I CA -0.789 60.469 61.300 -0.070 0.000 1.149 227 I CB 2.036 39.918 38.000 -0.197 0.000 1.315 227 I HN 0.356 nan 8.210 nan 0.000 0.446 228 V N 5.935 125.817 119.914 -0.053 0.000 2.555 228 V HA 0.720 4.840 4.120 -0.000 0.000 0.302 228 V C -0.375 175.681 176.094 -0.064 0.000 1.038 228 V CA 0.210 62.514 62.300 0.007 0.000 0.887 228 V CB 2.054 33.929 31.823 0.087 0.000 0.991 228 V HN 0.908 nan 8.190 nan 0.000 0.434 229 T N 3.316 117.802 114.554 -0.113 0.000 2.665 229 T HA 0.376 4.726 4.350 -0.000 0.000 0.303 229 T C -1.526 172.952 174.700 -0.371 0.000 1.334 229 T CA -0.166 61.723 62.100 -0.351 0.000 1.011 229 T CB 1.626 70.388 68.868 -0.177 0.000 1.573 229 T HN 0.945 nan 8.240 nan 0.000 0.492 230 D N 0.471 120.606 120.400 -0.442 0.000 2.478 230 D HA 0.244 4.884 4.640 -0.000 0.000 0.269 230 D C 1.053 177.303 176.300 -0.085 0.000 1.232 230 D CA -0.437 53.453 54.000 -0.183 0.000 1.059 230 D CB 0.205 40.856 40.800 -0.248 0.000 1.104 230 D HN 0.557 nan 8.370 nan 0.000 0.566 231 N N -0.626 118.046 118.700 -0.047 0.000 2.142 231 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 231 N C 1.902 177.298 175.510 -0.189 0.000 1.023 231 N CA 0.589 53.612 53.050 -0.046 0.000 0.852 231 N CB -0.010 38.490 38.487 0.021 0.000 0.998 231 N HN 0.507 nan 8.380 nan 0.000 0.424 232 L N -0.035 120.891 121.223 -0.495 0.000 2.023 232 L HA -0.077 4.263 4.340 -0.000 0.000 0.205 232 L C 1.985 178.692 176.870 -0.271 0.000 1.073 232 L CA 1.128 55.575 54.840 -0.655 0.000 0.745 232 L CB -0.424 41.059 42.059 -0.959 0.000 0.900 232 L HN -0.012 nan 8.230 nan 0.000 0.435 233 F N 0.569 120.376 119.950 -0.239 0.000 2.171 233 F HA -0.080 4.447 4.527 -0.000 0.000 0.300 233 F C 2.530 178.248 175.800 -0.136 0.000 1.090 233 F CA 0.921 58.803 58.000 -0.197 0.000 1.293 233 F CB -1.761 37.071 39.000 -0.280 0.000 1.013 233 F HN 0.145 nan 8.300 nan 0.000 0.486 234 G N -0.478 108.345 108.800 0.038 0.000 2.440 234 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.218 234 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.218 234 G C 1.399 176.325 174.900 0.043 0.000 1.154 234 G CA 1.195 46.307 45.100 0.020 0.000 0.767 234 G HN 0.343 nan 8.290 nan 0.000 0.552 235 D N 0.361 120.804 120.400 0.072 0.000 2.158 235 D HA -0.101 4.539 4.640 -0.000 0.000 0.197 235 D C 2.402 178.751 176.300 0.082 0.000 0.995 235 D CA 0.855 54.922 54.000 0.111 0.000 0.846 235 D CB -0.165 40.782 40.800 0.244 0.000 0.941 235 D HN 0.425 nan 8.370 nan 0.000 0.456 236 I N -0.126 120.492 120.570 0.081 0.000 2.429 236 I HA -0.073 4.097 4.170 -0.000 0.000 0.247 236 I C 2.281 178.417 176.117 0.032 0.000 1.099 236 I CA 0.545 61.881 61.300 0.060 0.000 1.422 236 I CB -0.216 37.828 38.000 0.073 0.000 1.112 236 I HN 0.082 nan 8.210 nan 0.000 0.430 237 I N -0.542 120.039 120.570 0.017 0.000 2.761 237 I HA -0.133 4.037 4.170 -0.000 0.000 0.261 237 I C 2.349 178.477 176.117 0.019 0.000 1.198 237 I CA 1.593 62.887 61.300 -0.010 0.000 1.482 237 I CB -0.954 37.000 38.000 -0.077 0.000 1.100 237 I HN 0.178 nan 8.210 nan 0.000 0.445 238 T N -2.415 112.154 114.554 0.024 0.000 2.904 238 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 238 T C 1.494 176.206 174.700 0.021 0.000 1.059 238 T CA 1.327 63.443 62.100 0.026 0.000 1.137 238 T CB -0.565 68.312 68.868 0.014 0.000 0.879 238 T HN 0.324 nan 8.240 nan 0.000 0.467 239 D N 0.869 121.283 120.400 0.024 0.000 2.162 239 D HA 0.094 4.734 4.640 -0.000 0.000 0.203 239 D C 1.941 178.259 176.300 0.029 0.000 0.967 239 D CA 0.243 54.256 54.000 0.022 0.000 0.840 239 D CB -0.464 40.349 40.800 0.022 0.000 0.972 239 D HN 0.216 nan 8.370 nan 0.000 0.482 240 L N 1.118 122.361 121.223 0.034 0.000 2.043 240 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 240 L C 2.064 178.977 176.870 0.071 0.000 1.075 240 L CA 1.888 56.755 54.840 0.044 0.000 0.752 240 L CB -0.857 41.222 42.059 0.033 0.000 0.891 240 L HN -0.002 nan 8.230 nan 0.000 0.432 241 A N -0.793 122.082 122.820 0.092 0.000 1.902 241 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 241 A C 2.452 180.040 177.584 0.008 0.000 1.181 241 A CA 1.933 54.043 52.037 0.123 0.000 0.623 241 A CB -1.180 17.896 19.000 0.128 0.000 0.818 241 A HN 0.578 nan 8.150 nan 0.000 0.443 242 A N -0.124 122.693 122.820 -0.004 0.000 1.902 242 A HA 0.147 4.467 4.320 -0.000 0.000 0.217 242 A C 2.522 180.113 177.584 0.012 0.000 1.181 242 A CA 2.165 54.196 52.037 -0.010 0.000 0.623 242 A CB -1.072 17.930 19.000 0.002 0.000 0.818 242 A HN 1.085 nan 8.150 nan 0.000 0.443 243 A N -0.055 122.780 122.820 0.026 0.000 1.883 243 A HA -0.065 4.254 4.320 -0.000 0.000 0.217 243 A C 2.297 179.902 177.584 0.035 0.000 1.186 243 A CA 2.393 54.449 52.037 0.031 0.000 0.624 243 A CB -1.252 17.768 19.000 0.033 0.000 0.822 243 A HN 1.228 nan 8.150 nan 0.000 0.444 244 V N -4.056 115.887 119.914 0.049 0.000 3.041 244 V HA -0.082 4.038 4.120 -0.000 0.000 0.260 244 V C 1.729 177.846 176.094 0.039 0.000 1.105 244 V CA 1.467 63.802 62.300 0.058 0.000 1.125 244 V CB -1.255 30.628 31.823 0.100 0.000 0.730 244 V HN 0.491 nan 8.190 nan 0.000 0.479 245 C N 1.653 120.960 119.300 0.012 0.000 2.693 245 C HA 0.728 5.188 4.460 -0.000 0.000 0.286 245 C C 1.927 176.927 174.990 0.017 0.000 1.277 245 C CA 0.392 59.401 59.018 -0.015 0.000 1.705 245 C CB -1.190 26.500 27.740 -0.084 0.000 1.879 245 C HN 0.973 nan 8.230 nan 0.000 0.607 246 G N -0.343 108.472 108.800 0.026 0.000 2.229 246 G HA2 0.319 4.279 3.960 -0.000 0.000 0.189 246 G HA3 0.319 4.279 3.960 -0.000 0.000 0.189 246 G C 0.308 175.230 174.900 0.036 0.000 1.000 246 G CA -0.132 44.989 45.100 0.036 0.000 0.663 246 G HN 1.505 nan 8.290 nan 0.000 0.493 247 G N -0.870 107.950 108.800 0.034 0.000 2.375 247 G HA2 0.357 4.317 3.960 -0.000 0.000 0.663 247 G HA3 0.357 4.317 3.960 -0.000 0.000 0.663 247 G C 0.729 175.654 174.900 0.042 0.000 1.391 247 G CA -0.007 45.114 45.100 0.036 0.000 0.949 247 G HN 1.493 nan 8.290 nan 0.000 0.646 248 I N -0.989 119.609 120.570 0.046 0.000 2.567 248 I HA 0.148 4.317 4.170 -0.000 0.000 0.257 248 I C 2.171 178.347 176.117 0.098 0.000 1.184 248 I CA 1.785 63.119 61.300 0.057 0.000 1.451 248 I CB -0.298 37.736 38.000 0.058 0.000 1.089 248 I HN 0.708 nan 8.210 nan 0.000 0.441 249 G N 1.918 110.777 108.800 0.098 0.000 2.498 249 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.219 249 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.219 249 G C 1.382 176.357 174.900 0.126 0.000 1.119 249 G CA 0.496 45.669 45.100 0.121 0.000 0.766 249 G HN 0.490 nan 8.290 nan 0.000 0.552 250 L N 0.269 121.547 121.223 0.092 0.000 3.066 250 L HA 0.502 4.842 4.340 -0.000 0.000 0.265 250 L C 0.676 177.594 176.870 0.080 0.000 1.232 250 L CA -0.478 54.414 54.840 0.086 0.000 1.031 250 L CB 0.658 42.767 42.059 0.085 0.000 1.379 250 L HN 0.165 nan 8.230 nan 0.000 0.563 251 A N 0.455 123.311 122.820 0.059 0.000 2.330 251 A HA 0.866 5.185 4.320 -0.000 0.000 0.327 251 A C -0.250 177.339 177.584 0.007 0.000 1.155 251 A CA -0.288 51.766 52.037 0.028 0.000 0.803 251 A CB 1.198 20.202 19.000 0.007 0.000 1.208 251 A HN 0.165 nan 8.150 nan 0.000 0.477 252 A N 1.098 123.923 122.820 0.009 0.000 2.311 252 A HA 0.867 5.187 4.320 -0.000 0.000 0.334 252 A C 0.048 177.628 177.584 -0.007 0.000 1.139 252 A CA -0.363 51.675 52.037 0.002 0.000 0.830 252 A CB 1.316 20.337 19.000 0.035 0.000 1.234 252 A HN 1.487 nan 8.150 nan 0.000 0.483 253 S N -0.487 115.204 115.700 -0.015 0.000 2.571 253 S HA 0.687 5.157 4.470 -0.000 0.000 0.284 253 S C -0.216 174.335 174.600 -0.081 0.000 1.128 253 S CA 0.093 58.262 58.200 -0.051 0.000 0.970 253 S CB 1.266 64.412 63.200 -0.089 0.000 1.039 253 S HN 1.589 nan 8.310 nan 0.000 0.485 254 G N 2.690 111.409 108.800 -0.135 0.000 2.416 254 G HA2 0.479 4.439 3.960 -0.000 0.000 0.329 254 G HA3 0.479 4.439 3.960 -0.000 0.000 0.329 254 G C -1.118 173.495 174.900 -0.478 0.000 1.173 254 G CA -0.647 44.195 45.100 -0.430 0.000 0.929 254 G HN 0.680 nan 8.290 nan 0.000 0.475 255 N N 1.615 119.866 118.700 -0.749 0.000 2.626 255 N HA 0.322 5.062 4.740 -0.000 0.000 0.242 255 N C -0.932 174.019 175.510 -0.930 0.000 1.005 255 N CA -0.152 52.496 53.050 -0.669 0.000 0.905 255 N CB 1.904 40.043 38.487 -0.581 0.000 1.128 255 N HN 0.327 nan 8.380 nan 0.000 0.512 256 I N 0.795 121.029 120.570 -0.561 0.000 2.378 256 I HA 0.118 4.288 4.170 -0.000 0.000 0.291 256 I C 0.056 175.955 176.117 -0.363 0.000 0.992 256 I CA -0.758 60.256 61.300 -0.478 0.000 1.154 256 I CB 1.760 39.547 38.000 -0.355 0.000 1.315 256 I HN 0.174 nan 8.210 nan 0.000 0.448 257 D N 5.797 126.106 120.400 -0.152 0.000 2.411 257 D HA 0.281 4.921 4.640 -0.000 0.000 0.225 257 D C 0.834 177.167 176.300 0.055 0.000 1.156 257 D CA -0.201 53.750 54.000 -0.082 0.000 0.874 257 D CB 1.632 42.530 40.800 0.163 0.000 1.034 257 D HN 0.640 nan 8.370 nan 0.000 0.502 258 A N 2.892 125.739 122.820 0.044 0.000 2.119 258 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 258 A C 1.986 179.698 177.584 0.214 0.000 1.153 258 A CA 1.510 53.658 52.037 0.186 0.000 0.692 258 A CB -0.593 18.520 19.000 0.190 0.000 0.799 258 A HN 0.627 nan 8.150 nan 0.000 0.458 259 T N -3.625 111.072 114.554 0.238 0.000 3.072 259 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 259 T C 1.088 175.879 174.700 0.152 0.000 1.127 259 T CA 0.834 63.039 62.100 0.175 0.000 1.107 259 T CB -0.415 68.555 68.868 0.169 0.000 0.910 259 T HN 0.631 nan 8.240 nan 0.000 0.513 260 R N -0.724 119.883 120.500 0.178 0.000 3.922 260 R HA -0.239 4.101 4.340 -0.000 0.000 0.447 260 R C 1.730 178.115 176.300 0.142 0.000 1.035 260 R CA 0.721 56.921 56.100 0.167 0.000 1.289 260 R CB -2.351 28.020 30.300 0.119 0.000 1.906 260 R HN 0.574 nan 8.270 nan 0.000 0.540 261 A N 0.873 123.774 122.820 0.136 0.000 1.978 261 A HA -0.082 4.237 4.320 -0.000 0.000 0.220 261 A C 0.898 178.547 177.584 0.108 0.000 1.170 261 A CA 1.160 53.264 52.037 0.111 0.000 0.636 261 A CB -0.079 18.985 19.000 0.107 0.000 0.810 261 A HN 0.403 nan 8.150 nan 0.000 0.448 262 N N -0.564 118.213 118.700 0.129 0.000 2.362 262 N HA 0.401 5.141 4.740 -0.000 0.000 0.299 262 N C -3.144 172.467 175.510 0.167 0.000 1.170 262 N CA -1.489 51.633 53.050 0.119 0.000 0.825 262 N CB 1.474 40.012 38.487 0.085 0.000 1.299 262 N HN 0.038 nan 8.380 nan 0.000 0.502 263 P HA 0.150 nan 4.420 nan 0.000 0.276 263 P C -0.472 176.965 177.300 0.230 0.000 1.230 263 P CA -0.041 63.182 63.100 0.205 0.000 0.776 263 P CB 0.771 32.580 31.700 0.182 0.000 0.888 264 S N 2.547 118.307 115.700 0.100 0.000 2.617 264 S HA 0.482 4.952 4.470 -0.000 0.000 0.269 264 S C 0.263 174.640 174.600 -0.370 0.000 1.292 264 S CA -0.450 57.554 58.200 -0.327 0.000 1.010 264 S CB 0.405 63.209 63.200 -0.660 0.000 0.944 264 S HN 0.556 nan 8.310 nan 0.000 0.536 265 M N 2.490 121.553 119.600 -0.895 0.000 2.321 265 M HA 0.576 5.056 4.480 -0.000 0.000 0.315 265 M C -2.149 173.581 176.300 -0.949 0.000 1.052 265 M CA -0.487 54.462 55.300 -0.584 0.000 0.936 265 M CB 0.777 33.150 32.600 -0.378 0.000 1.639 265 M HN 0.560 nan 8.290 nan 0.000 0.433 266 F N 2.536 122.390 119.950 -0.160 0.000 2.532 266 F HA 0.645 5.172 4.527 -0.000 0.000 0.321 266 F C -0.224 175.513 175.800 -0.106 0.000 1.089 266 F CA -0.399 57.522 58.000 -0.131 0.000 0.926 266 F CB 1.864 40.805 39.000 -0.099 0.000 1.168 266 F HN 0.586 nan 8.300 nan 0.000 0.459 267 E N 1.424 121.631 120.200 0.011 0.000 2.423 267 E HA 0.446 4.796 4.350 -0.000 0.000 0.280 267 E C -3.313 173.237 176.600 -0.083 0.000 1.030 267 E CA -2.482 53.890 56.400 -0.047 0.000 0.812 267 E CB 2.374 32.015 29.700 -0.098 0.000 1.313 267 E HN 0.121 nan 8.360 nan 0.000 0.456 268 P HA -0.001 nan 4.420 nan 0.000 0.275 268 P C 0.844 177.966 177.300 -0.297 0.000 1.228 268 P CA -0.399 62.545 63.100 -0.259 0.000 0.786 268 P CB 1.355 32.751 31.700 -0.508 0.000 0.927 269 V N 1.469 121.264 119.914 -0.199 0.000 2.515 269 V HA -0.172 3.948 4.120 -0.000 0.000 0.250 269 V C 1.406 177.424 176.094 -0.126 0.000 1.058 269 V CA 1.653 63.875 62.300 -0.130 0.000 1.064 269 V CB -1.977 29.815 31.823 -0.052 0.000 0.675 269 V HN 0.751 nan 8.190 nan 0.000 0.461 270 H N 0.018 119.084 119.070 -0.007 0.000 2.836 270 H HA 0.467 5.023 4.556 -0.000 0.000 0.368 270 H C 0.656 175.977 175.328 -0.012 0.000 1.164 270 H CA -0.088 55.956 56.048 -0.007 0.000 1.425 270 H CB -0.003 29.758 29.762 -0.002 0.000 1.414 270 H HN 0.122 nan 8.280 nan 0.000 0.614 271 G N -0.273 108.659 108.800 0.221 0.000 2.494 271 G HA2 0.232 4.192 3.960 -0.000 0.000 0.270 271 G HA3 0.232 4.192 3.960 -0.000 0.000 0.270 271 G C 0.698 175.723 174.900 0.209 0.000 1.423 271 G CA -0.278 44.910 45.100 0.146 0.000 1.055 271 G HN 0.853 nan 8.290 nan 0.000 0.536 272 S N -1.310 114.448 115.700 0.095 0.000 2.558 272 S HA 0.329 4.799 4.470 -0.000 0.000 0.217 272 S C 1.566 176.191 174.600 0.041 0.000 0.975 272 S CA 0.972 59.216 58.200 0.074 0.000 0.912 272 S CB -0.162 63.063 63.200 0.042 0.000 0.776 272 S HN 2.004 nan 8.310 nan 0.000 0.526 273 A N 2.487 125.322 122.820 0.024 0.000 2.151 273 A HA -0.114 4.206 4.320 -0.000 0.000 0.271 273 A C -0.830 176.752 177.584 -0.004 0.000 1.348 273 A CA 0.680 52.713 52.037 -0.007 0.000 0.763 273 A CB -1.713 17.258 19.000 -0.049 0.000 1.117 273 A HN 0.522 nan 8.150 nan 0.000 0.342 274 P HA -0.099 nan 4.420 nan 0.000 0.221 274 P C 0.930 178.234 177.300 0.006 0.000 1.145 274 P CA 1.328 64.436 63.100 0.013 0.000 0.795 274 P CB 0.114 31.827 31.700 0.022 0.000 0.775 275 D N -0.446 119.955 120.400 0.001 0.000 2.190 275 D HA -0.146 4.494 4.640 -0.000 0.000 0.200 275 D C 1.508 177.805 176.300 -0.006 0.000 0.992 275 D CA 1.077 55.076 54.000 -0.002 0.000 0.854 275 D CB -0.288 40.509 40.800 -0.005 0.000 0.936 275 D HN 0.348 nan 8.370 nan 0.000 0.462 276 I N -3.765 116.798 120.570 -0.011 0.000 4.147 276 I HA 0.445 4.615 4.170 -0.000 0.000 0.329 276 I C 0.319 176.428 176.117 -0.014 0.000 1.424 276 I CA -0.593 60.697 61.300 -0.016 0.000 1.127 276 I CB 0.304 38.287 38.000 -0.027 0.000 1.128 276 I HN -0.253 nan 8.210 nan 0.000 0.417 277 A N 1.803 124.619 122.820 -0.006 0.000 2.567 277 A HA 0.396 4.716 4.320 -0.000 0.000 0.240 277 A C 1.624 179.207 177.584 -0.001 0.000 1.053 277 A CA 0.931 52.967 52.037 -0.000 0.000 0.755 277 A CB -0.699 18.306 19.000 0.009 0.000 0.978 277 A HN 1.291 nan 8.150 nan 0.000 0.507 278 G N 1.406 110.205 108.800 -0.001 0.000 2.184 278 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.264 278 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.264 278 G C 0.681 175.578 174.900 -0.005 0.000 0.975 278 G CA 0.747 45.846 45.100 -0.001 0.000 0.642 278 G HN 0.848 nan 8.290 nan 0.000 0.536 279 Q N -0.131 119.664 119.800 -0.008 0.000 2.425 279 Q HA 0.317 4.657 4.340 -0.000 0.000 0.204 279 Q C 1.942 177.935 176.000 -0.012 0.000 0.933 279 Q CA 0.558 56.355 55.803 -0.010 0.000 0.939 279 Q CB 0.256 28.987 28.738 -0.011 0.000 1.044 279 Q HN 1.524 nan 8.270 nan 0.000 0.513 280 G N 1.722 110.514 108.800 -0.014 0.000 2.283 280 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.280 280 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.280 280 G C 0.584 175.473 174.900 -0.019 0.000 1.029 280 G CA 0.547 45.637 45.100 -0.016 0.000 0.840 280 G HN 0.424 nan 8.290 nan 0.000 0.505 281 I N 0.214 120.771 120.570 -0.023 0.000 3.081 281 I HA 0.249 4.419 4.170 -0.000 0.000 0.274 281 I C 2.050 178.145 176.117 -0.038 0.000 1.178 281 I CA 0.565 61.849 61.300 -0.026 0.000 1.460 281 I CB -0.011 37.973 38.000 -0.026 0.000 1.137 281 I HN 0.386 nan 8.210 nan 0.000 0.443 282 A N 1.602 124.392 122.820 -0.050 0.000 2.524 282 A HA -0.037 4.283 4.320 -0.000 0.000 0.250 282 A C -0.108 177.438 177.584 -0.063 0.000 1.078 282 A CA 0.036 52.024 52.037 -0.082 0.000 0.761 282 A CB -0.144 18.796 19.000 -0.100 0.000 1.012 282 A HN 0.200 nan 8.150 nan 0.000 0.500 283 D N 3.533 123.893 120.400 -0.066 0.000 2.358 283 D HA 0.179 4.818 4.640 -0.000 0.000 0.258 283 D C -1.370 174.930 176.300 -0.001 0.000 1.223 283 D CA -1.466 52.519 54.000 -0.024 0.000 0.886 283 D CB 1.067 41.870 40.800 0.004 0.000 1.120 283 D HN 0.305 nan 8.370 nan 0.000 0.482 284 P HA 0.017 nan 4.420 nan 0.000 0.255 284 P C 0.984 178.298 177.300 0.023 0.000 1.248 284 P CA 0.105 63.220 63.100 0.025 0.000 0.807 284 P CB 0.390 32.083 31.700 -0.013 0.000 1.150 285 T N 0.695 115.261 114.554 0.020 0.000 2.635 285 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 285 T C 2.042 176.763 174.700 0.035 0.000 1.040 285 T CA 2.046 64.159 62.100 0.021 0.000 1.156 285 T CB -0.816 68.093 68.868 0.069 0.000 0.863 285 T HN 0.118 nan 8.240 nan 0.000 0.430 286 A N 1.668 124.533 122.820 0.076 0.000 1.892 286 A HA 0.040 4.360 4.320 -0.000 0.000 0.218 286 A C 2.695 180.296 177.584 0.029 0.000 1.188 286 A CA 2.137 54.213 52.037 0.065 0.000 0.631 286 A CB -1.277 17.790 19.000 0.111 0.000 0.822 286 A HN 0.545 nan 8.150 nan 0.000 0.447 287 A N -0.593 122.254 122.820 0.045 0.000 1.978 287 A HA -0.083 4.236 4.320 -0.000 0.000 0.220 287 A C 2.105 179.693 177.584 0.007 0.000 1.170 287 A CA 1.621 53.668 52.037 0.016 0.000 0.636 287 A CB -0.562 18.461 19.000 0.039 0.000 0.810 287 A HN 0.514 nan 8.150 nan 0.000 0.448 288 I N -1.089 119.483 120.570 0.003 0.000 2.353 288 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 288 I C 2.639 178.746 176.117 -0.018 0.000 1.119 288 I CA 1.074 62.364 61.300 -0.016 0.000 1.417 288 I CB -0.217 37.766 38.000 -0.030 0.000 1.078 288 I HN 0.308 nan 8.210 nan 0.000 0.421 289 M N 0.099 119.693 119.600 -0.009 0.000 2.106 289 M HA -0.251 4.228 4.480 -0.000 0.000 0.259 289 M C 2.555 178.861 176.300 0.009 0.000 1.068 289 M CA 2.268 57.568 55.300 -0.000 0.000 1.100 289 M CB -0.530 32.079 32.600 0.016 0.000 1.351 289 M HN 0.398 nan 8.290 nan 0.000 0.404 290 S N -0.398 115.312 115.700 0.015 0.000 2.402 290 S HA -0.078 4.392 4.470 -0.000 0.000 0.229 290 S C 1.776 176.370 174.600 -0.009 0.000 1.021 290 S CA 1.137 59.365 58.200 0.046 0.000 0.974 290 S CB -0.663 62.572 63.200 0.057 0.000 0.800 290 S HN 0.299 nan 8.310 nan 0.000 0.484 291 V N 2.218 122.108 119.914 -0.040 0.000 2.427 291 V HA -0.041 4.078 4.120 -0.000 0.000 0.248 291 V C 3.138 179.150 176.094 -0.136 0.000 1.051 291 V CA 1.472 63.716 62.300 -0.093 0.000 1.048 291 V CB -1.385 30.404 31.823 -0.056 0.000 0.666 291 V HN 0.676 nan 8.190 nan 0.000 0.456 292 A N -0.131 122.637 122.820 -0.086 0.000 1.908 292 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 292 A C 2.187 179.699 177.584 -0.119 0.000 1.181 292 A CA 1.982 53.972 52.037 -0.078 0.000 0.627 292 A CB -0.545 18.438 19.000 -0.028 0.000 0.818 292 A HN 0.513 nan 8.150 nan 0.000 0.445 293 L N -1.056 120.092 121.223 -0.124 0.000 2.056 293 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 293 L C 2.619 179.170 176.870 -0.533 0.000 1.078 293 L CA 1.260 56.019 54.840 -0.135 0.000 0.749 293 L CB -0.506 41.606 42.059 0.089 0.000 0.901 293 L HN 0.507 nan 8.230 nan 0.000 0.433 294 L N -0.318 120.313 121.223 -0.987 0.000 2.046 294 L HA -0.236 4.103 4.340 -0.000 0.000 0.208 294 L C 2.462 178.979 176.870 -0.588 0.000 1.077 294 L CA 1.370 55.315 54.840 -1.493 0.000 0.747 294 L CB -0.025 41.498 42.059 -0.892 0.000 0.896 294 L HN 0.201 nan 8.230 nan 0.000 0.432 295 L N -1.340 119.672 121.223 -0.352 0.000 2.072 295 L HA -0.184 4.156 4.340 -0.000 0.000 0.205 295 L C 2.778 179.504 176.870 -0.240 0.000 1.079 295 L CA 1.257 55.961 54.840 -0.228 0.000 0.752 295 L CB -0.565 41.399 42.059 -0.158 0.000 0.906 295 L HN 0.278 nan 8.230 nan 0.000 0.436 296 S N -0.694 114.891 115.700 -0.192 0.000 2.374 296 S HA -0.317 4.153 4.470 -0.000 0.000 0.227 296 S C 2.064 176.588 174.600 -0.127 0.000 1.037 296 S CA 1.982 60.100 58.200 -0.138 0.000 1.024 296 S CB -0.275 62.926 63.200 0.001 0.000 0.861 296 S HN 0.641 nan 8.310 nan 0.000 0.456 297 H N 0.551 119.524 119.070 -0.162 0.000 2.395 297 H HA 0.206 4.762 4.556 -0.000 0.000 0.299 297 H C 1.481 176.776 175.328 -0.054 0.000 1.070 297 H CA 1.478 57.506 56.048 -0.033 0.000 1.356 297 H CB -0.316 29.511 29.762 0.109 0.000 1.401 297 H HN 0.386 nan 8.280 nan 0.000 0.524 298 L N 0.340 121.388 121.223 -0.292 0.000 2.675 298 L HA 0.160 4.500 4.340 -0.000 0.000 0.239 298 L C 1.426 178.129 176.870 -0.278 0.000 1.151 298 L CA 0.441 55.115 54.840 -0.276 0.000 0.905 298 L CB -0.397 41.574 42.059 -0.147 0.000 1.057 298 L HN 0.694 nan 8.230 nan 0.000 0.435 299 G N 0.406 108.959 108.800 -0.412 0.000 2.233 299 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.270 299 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.270 299 G C 0.350 174.890 174.900 -0.599 0.000 1.011 299 G CA 0.075 44.790 45.100 -0.643 0.000 0.762 299 G HN 0.480 nan 8.290 nan 0.000 0.511 300 E N 0.463 120.392 120.200 -0.453 0.000 2.232 300 E HA 0.146 4.496 4.350 -0.000 0.000 0.296 300 E C 1.137 177.612 176.600 -0.208 0.000 1.372 300 E CA -0.496 55.763 56.400 -0.236 0.000 1.527 300 E CB -0.145 29.462 29.700 -0.154 0.000 1.424 300 E HN 0.610 nan 8.360 nan 0.000 0.485 301 H N 0.433 119.492 119.070 -0.020 0.000 2.423 301 H HA -0.085 4.471 4.556 -0.000 0.000 0.297 301 H C 1.000 176.323 175.328 -0.008 0.000 1.075 301 H CA 0.836 56.877 56.048 -0.012 0.000 1.342 301 H CB 0.436 30.196 29.762 -0.004 0.000 1.395 301 H HN 0.283 nan 8.280 nan 0.000 0.530 302 D N 0.977 121.440 120.400 0.105 0.000 2.087 302 D HA -0.104 4.536 4.640 -0.000 0.000 0.192 302 D C 2.364 178.679 176.300 0.024 0.000 0.993 302 D CA 1.417 55.450 54.000 0.054 0.000 0.828 302 D CB -0.382 40.441 40.800 0.037 0.000 0.968 302 D HN 0.312 nan 8.370 nan 0.000 0.448 303 A N 0.907 123.727 122.820 -0.000 0.000 1.933 303 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 303 A C 2.294 179.866 177.584 -0.019 0.000 1.175 303 A CA 2.412 54.440 52.037 -0.017 0.000 0.628 303 A CB -0.746 18.234 19.000 -0.034 0.000 0.814 303 A HN 0.248 nan 8.150 nan 0.000 0.444 304 A N -0.119 122.688 122.820 -0.022 0.000 1.902 304 A HA 0.150 4.470 4.320 -0.000 0.000 0.217 304 A C 2.507 180.098 177.584 0.011 0.000 1.181 304 A CA 2.109 54.136 52.037 -0.017 0.000 0.623 304 A CB -1.031 17.961 19.000 -0.015 0.000 0.818 304 A HN 1.092 nan 8.150 nan 0.000 0.443 305 A N -0.453 122.387 122.820 0.033 0.000 1.972 305 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 305 A C 2.219 179.816 177.584 0.020 0.000 1.169 305 A CA 1.478 53.536 52.037 0.035 0.000 0.635 305 A CB -0.457 18.569 19.000 0.044 0.000 0.810 305 A HN 0.549 nan 8.150 nan 0.000 0.446 306 R N -0.657 119.850 120.500 0.012 0.000 2.083 306 R HA -0.116 4.224 4.340 -0.000 0.000 0.237 306 R C 2.059 178.357 176.300 -0.004 0.000 1.137 306 R CA 1.665 57.767 56.100 0.004 0.000 0.951 306 R CB -0.551 29.749 30.300 -0.001 0.000 0.851 306 R HN 0.420 nan 8.270 nan 0.000 0.434 307 V N 1.326 121.234 119.914 -0.010 0.000 2.307 307 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 307 V C 1.657 177.740 176.094 -0.018 0.000 1.045 307 V CA 1.889 64.178 62.300 -0.019 0.000 1.024 307 V CB -0.500 31.306 31.823 -0.027 0.000 0.651 307 V HN 0.257 nan 8.190 nan 0.000 0.449 308 D N 0.124 120.521 120.400 -0.004 0.000 2.126 308 D HA -0.177 4.463 4.640 -0.000 0.000 0.190 308 D C 2.418 178.715 176.300 -0.006 0.000 1.001 308 D CA 1.303 55.306 54.000 0.005 0.000 0.841 308 D CB -0.330 40.495 40.800 0.041 0.000 0.949 308 D HN 0.248 nan 8.370 nan 0.000 0.446 309 R N 0.695 121.200 120.500 0.008 0.000 2.083 309 R HA -0.052 4.288 4.340 -0.000 0.000 0.237 309 R C 2.266 178.563 176.300 -0.004 0.000 1.137 309 R CA 1.193 57.298 56.100 0.008 0.000 0.951 309 R CB -1.124 29.184 30.300 0.013 0.000 0.851 309 R HN 0.199 nan 8.270 nan 0.000 0.434 310 A N 0.826 123.642 122.820 -0.007 0.000 1.883 310 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 310 A C 2.572 180.153 177.584 -0.004 0.000 1.186 310 A CA 1.837 53.871 52.037 -0.004 0.000 0.624 310 A CB -0.709 18.284 19.000 -0.011 0.000 0.822 310 A HN 0.111 nan 8.150 nan 0.000 0.444 311 V N 0.091 119.983 119.914 -0.037 0.000 2.255 311 V HA -0.305 3.814 4.120 -0.000 0.000 0.247 311 V C 2.428 178.453 176.094 -0.115 0.000 1.051 311 V CA 2.426 64.688 62.300 -0.064 0.000 1.018 311 V CB -0.959 30.782 31.823 -0.136 0.000 0.641 311 V HN 0.663 nan 8.190 nan 0.000 0.445 312 E N 0.176 120.279 120.200 -0.162 0.000 2.085 312 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 312 E C 2.297 178.857 176.600 -0.068 0.000 0.994 312 E CA 1.394 57.703 56.400 -0.153 0.000 0.801 312 E CB -0.365 29.316 29.700 -0.032 0.000 0.743 312 E HN 0.622 nan 8.360 nan 0.000 0.453 313 A N 1.077 123.884 122.820 -0.023 0.000 1.858 313 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 313 A C 2.002 179.588 177.584 0.004 0.000 1.190 313 A CA 1.994 54.030 52.037 -0.001 0.000 0.617 313 A CB -0.870 18.139 19.000 0.015 0.000 0.827 313 A HN 0.385 nan 8.150 nan 0.000 0.443 314 H N 0.153 119.191 119.070 -0.053 0.000 2.319 314 H HA -0.094 4.461 4.556 -0.001 0.000 0.297 314 H C 1.631 176.928 175.328 -0.051 0.000 1.097 314 H CA 2.187 58.205 56.048 -0.050 0.000 1.285 314 H CB -0.409 29.319 29.762 -0.057 0.000 1.368 314 H HN 0.355 nan 8.280 nan 0.000 0.495 315 L N -0.399 120.597 121.223 -0.378 0.000 2.141 315 L HA -0.038 4.302 4.340 -0.000 0.000 0.209 315 L C 2.825 179.554 176.870 -0.236 0.000 1.094 315 L CA 0.811 55.406 54.840 -0.408 0.000 0.763 315 L CB -0.589 41.321 42.059 -0.250 0.000 0.908 315 L HN 0.472 nan 8.230 nan 0.000 0.437 316 A N -0.188 122.547 122.820 -0.141 0.000 1.969 316 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 316 A C 2.022 179.562 177.584 -0.073 0.000 1.169 316 A CA 1.896 53.890 52.037 -0.071 0.000 0.635 316 A CB -0.569 18.414 19.000 -0.029 0.000 0.810 316 A HN 0.465 nan 8.150 nan 0.000 0.445 317 T N -2.696 111.804 114.554 -0.091 0.000 3.215 317 T HA 0.259 4.608 4.350 -0.000 0.000 0.271 317 T C 1.191 175.856 174.700 -0.058 0.000 1.012 317 T CA 0.099 62.167 62.100 -0.053 0.000 0.899 317 T CB -0.004 68.854 68.868 -0.018 0.000 1.089 317 T HN 0.672 nan 8.240 nan 0.000 0.552 318 R N 1.564 121.992 120.500 -0.120 0.000 2.064 318 R HA 0.539 4.879 4.340 -0.000 0.000 0.221 318 R C 1.442 177.716 176.300 -0.044 0.000 1.136 318 R CA 0.318 56.361 56.100 -0.095 0.000 0.980 318 R CB -1.274 28.892 30.300 -0.223 0.000 0.876 318 R HN 0.365 nan 8.270 nan 0.000 0.437 319 G N 0.594 109.362 108.800 -0.052 0.000 2.939 319 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.278 319 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.278 319 G C 0.609 175.500 174.900 -0.015 0.000 1.487 319 G CA 0.290 45.373 45.100 -0.027 0.000 0.935 319 G HN 0.494 nan 8.290 nan 0.000 0.553 320 S N -0.260 115.435 115.700 -0.009 0.000 2.365 320 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 320 S C 1.134 175.735 174.600 0.002 0.000 1.039 320 S CA 1.777 59.975 58.200 -0.003 0.000 1.033 320 S CB -0.446 62.753 63.200 -0.002 0.000 0.887 320 S HN 1.798 nan 8.310 nan 0.000 0.447 321 E N 2.255 122.457 120.200 0.003 0.000 1.171 321 E HA -0.268 4.081 4.350 -0.000 0.000 0.344 321 E C 0.210 176.819 176.600 0.014 0.000 0.544 321 E CA -0.040 56.365 56.400 0.008 0.000 1.283 321 E CB -0.174 29.532 29.700 0.009 0.000 0.485 321 E HN 0.520 nan 8.360 nan 0.000 0.366 322 R N 3.821 124.327 120.500 0.010 0.000 2.679 322 R HA 0.230 4.570 4.340 -0.000 0.000 0.268 322 R C -0.523 175.786 176.300 0.015 0.000 1.044 322 R CA 0.192 56.299 56.100 0.011 0.000 1.105 322 R CB 0.429 30.732 30.300 0.005 0.000 0.989 322 R HN 0.479 nan 8.270 nan 0.000 0.447 323 L N 2.536 123.769 121.223 0.017 0.000 2.409 323 L HA 0.535 4.875 4.340 -0.000 0.000 0.262 323 L C -0.475 176.396 176.870 0.000 0.000 0.992 323 L CA -1.031 53.818 54.840 0.014 0.000 0.817 323 L CB 2.113 44.191 42.059 0.031 0.000 1.350 323 L HN 0.827 nan 8.230 nan 0.000 0.411 324 A N 0.617 123.433 122.820 -0.007 0.000 2.351 324 A HA 0.399 4.719 4.320 -0.000 0.000 0.257 324 A C 1.148 178.717 177.584 -0.025 0.000 1.087 324 A CA 0.057 52.085 52.037 -0.015 0.000 0.798 324 A CB 0.427 19.419 19.000 -0.014 0.000 1.033 324 A HN 0.872 nan 8.150 nan 0.000 0.488 325 T N 1.426 115.963 114.554 -0.027 0.000 2.653 325 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 325 T C 2.159 176.833 174.700 -0.043 0.000 1.035 325 T CA 2.548 64.628 62.100 -0.034 0.000 1.154 325 T CB -0.456 68.396 68.868 -0.027 0.000 0.862 325 T HN 0.977 nan 8.240 nan 0.000 0.441 326 S N 1.569 117.249 115.700 -0.034 0.000 2.406 326 S HA -0.104 4.365 4.470 -0.000 0.000 0.228 326 S C 1.614 176.187 174.600 -0.046 0.000 1.020 326 S CA 0.959 59.138 58.200 -0.036 0.000 0.965 326 S CB -0.389 62.795 63.200 -0.025 0.000 0.798 326 S HN 0.361 nan 8.310 nan 0.000 0.488 327 D N 1.907 122.282 120.400 -0.042 0.000 2.097 327 D HA -0.034 4.606 4.640 -0.000 0.000 0.195 327 D C 2.132 178.384 176.300 -0.080 0.000 0.989 327 D CA 0.962 54.937 54.000 -0.043 0.000 0.827 327 D CB -0.663 40.123 40.800 -0.024 0.000 0.966 327 D HN 0.307 nan 8.370 nan 0.000 0.456 328 V N 0.903 120.751 119.914 -0.111 0.000 2.295 328 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 328 V C 2.546 178.479 176.094 -0.267 0.000 1.049 328 V CA 2.066 64.216 62.300 -0.250 0.000 1.024 328 V CB -1.103 30.576 31.823 -0.239 0.000 0.648 328 V HN 0.270 nan 8.190 nan 0.000 0.447 329 G N -0.520 108.185 108.800 -0.158 0.000 2.450 329 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.220 329 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.220 329 G C 1.524 176.365 174.900 -0.099 0.000 1.130 329 G CA 1.127 46.154 45.100 -0.120 0.000 0.760 329 G HN 0.542 nan 8.290 nan 0.000 0.557 330 E N 0.641 120.790 120.200 -0.084 0.000 2.076 330 E HA 0.038 4.388 4.350 -0.000 0.000 0.190 330 E C 2.565 179.128 176.600 -0.062 0.000 0.979 330 E CA 0.574 56.939 56.400 -0.059 0.000 0.807 330 E CB -0.290 29.386 29.700 -0.040 0.000 0.761 330 E HN 0.365 nan 8.360 nan 0.000 0.454 331 R N 0.018 120.469 120.500 -0.082 0.000 2.112 331 R HA -0.165 4.175 4.340 -0.000 0.000 0.242 331 R C 2.485 178.747 176.300 -0.063 0.000 1.137 331 R CA 2.030 58.093 56.100 -0.061 0.000 0.944 331 R CB -0.574 29.692 30.300 -0.056 0.000 0.857 331 R HN 0.291 nan 8.270 nan 0.000 0.435 332 I N 0.038 120.527 120.570 -0.135 0.000 2.202 332 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 332 I C 2.581 178.668 176.117 -0.049 0.000 1.091 332 I CA 1.188 62.437 61.300 -0.084 0.000 1.368 332 I CB -0.401 37.525 38.000 -0.123 0.000 1.058 332 I HN 0.238 nan 8.210 nan 0.000 0.410 333 A N 0.790 123.578 122.820 -0.054 0.000 1.940 333 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 333 A C 2.502 180.072 177.584 -0.023 0.000 1.176 333 A CA 1.896 53.912 52.037 -0.036 0.000 0.631 333 A CB -0.811 18.168 19.000 -0.035 0.000 0.814 333 A HN 0.448 nan 8.150 nan 0.000 0.446 334 A N -0.670 122.138 122.820 -0.021 0.000 2.019 334 A HA 0.275 4.595 4.320 -0.000 0.000 0.219 334 A C 2.070 179.651 177.584 -0.005 0.000 1.164 334 A CA 1.636 53.666 52.037 -0.011 0.000 0.644 334 A CB -0.558 18.438 19.000 -0.008 0.000 0.805 334 A HN 1.115 nan 8.150 nan 0.000 0.449 335 A N -0.898 121.920 122.820 -0.004 0.000 2.379 335 A HA 0.553 4.873 4.320 -0.000 0.000 0.236 335 A C 0.769 178.351 177.584 -0.002 0.000 1.272 335 A CA -0.383 51.655 52.037 0.001 0.000 0.886 335 A CB -0.293 18.713 19.000 0.009 0.000 0.962 335 A HN 0.411 nan 8.150 nan 0.000 0.504 336 L N 0.000 121.219 121.223 -0.007 0.000 2.949 336 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 336 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 336 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 336 L HN 0.000 nan 8.230 nan 0.000 0.502