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 1llu_1_D DATA FIRST_RESID 2 DATA SEQUENCE TLPQTMKAAV VHAYGAPLRI EEVKVPLPGP GQVLVKIEAS GVCHTDLHAA DATA SEQUENCE EGDWPVKPPL PFIPGHEGVG YVAAVGSGVT RVKEGDRVGI PWLYTACGCC DATA SEQUENCE EHCLTGWETL CESQQNTGYS VNGGYAEYVL ADPNYVGILP KNVEFAEIAP DATA SEQUENCE ILCAGVTVYK GLKQTNARPG QWVAISGIGG LGHVAVQYAR AMGLHVAAID DATA SEQUENCE IDDAKLELAR KLGASLTVNA RQEDPVEAIQ RDIGGAHGVL VTAVSNSAFG DATA SEQUENCE QAIGMARRGG TIALVGLPPG DFPTPIFDVV LKGLHIAGSI VGTRADLQEA DATA SEQUENCE LDFAGEGLVK ATIHPGKLDD INQILDQMRA GQIEGRIVLE M 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.683 174.700 -0.028 0.000 1.109 2 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 2 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 3 L N 6.254 127.445 121.223 -0.053 0.000 4.531 3 L HA -0.095 4.245 4.340 -0.000 0.000 0.574 3 L C -1.361 175.419 176.870 -0.149 0.000 0.992 3 L CA 0.574 55.317 54.840 -0.161 0.000 0.609 3 L CB -0.144 41.814 42.059 -0.169 0.000 0.455 3 L HN 0.697 nan 8.230 nan 0.000 1.107 4 P HA -0.221 nan 4.420 nan 0.000 0.222 4 P C 1.006 178.251 177.300 -0.091 0.000 1.142 4 P CA 1.397 64.444 63.100 -0.089 0.000 0.788 4 P CB 0.005 31.680 31.700 -0.041 0.000 0.767 5 Q N -2.503 117.213 119.800 -0.140 0.000 2.253 5 Q HA -0.242 4.098 4.340 -0.000 0.000 0.186 5 Q C -0.346 175.613 176.000 -0.068 0.000 0.624 5 Q CA 1.601 57.347 55.803 -0.094 0.000 1.417 5 Q CB -1.683 27.022 28.738 -0.056 0.000 1.543 5 Q HN 0.337 nan 8.270 nan 0.000 0.809 6 T N -0.306 114.211 114.554 -0.061 0.000 3.097 6 T HA 0.644 4.994 4.350 -0.000 0.000 0.332 6 T C -1.009 173.700 174.700 0.016 0.000 1.269 6 T CA -0.129 61.960 62.100 -0.017 0.000 1.076 6 T CB 1.156 70.022 68.868 -0.003 0.000 1.209 6 T HN 0.370 nan 8.240 nan 0.000 0.474 7 M N 2.539 122.170 119.600 0.052 0.000 2.618 7 M HA 0.708 5.188 4.480 -0.000 0.000 0.281 7 M C -1.150 175.202 176.300 0.087 0.000 1.267 7 M CA -1.197 54.170 55.300 0.112 0.000 0.845 7 M CB 2.267 34.999 32.600 0.220 0.000 1.732 7 M HN 0.495 nan 8.290 nan 0.000 0.461 8 K N 1.181 121.631 120.400 0.084 0.000 2.098 8 K HA 0.946 5.266 4.320 -0.000 0.000 0.258 8 K C -1.180 175.459 176.600 0.065 0.000 0.973 8 K CA -0.709 55.613 56.287 0.059 0.000 0.898 8 K CB 1.899 34.423 32.500 0.039 0.000 1.057 8 K HN 0.941 nan 8.250 nan 0.000 0.447 9 A N 0.934 123.788 122.820 0.057 0.000 2.547 9 A HA 0.541 4.861 4.320 -0.000 0.000 0.298 9 A C -1.303 176.318 177.584 0.062 0.000 1.062 9 A CA -0.723 51.355 52.037 0.069 0.000 0.748 9 A CB 1.313 20.365 19.000 0.086 0.000 1.288 9 A HN 0.869 nan 8.150 nan 0.000 0.396 10 A N 2.039 124.902 122.820 0.072 0.000 2.545 10 A HA 0.528 4.848 4.320 -0.000 0.000 0.297 10 A C 0.173 177.787 177.584 0.050 0.000 1.340 10 A CA 0.070 52.147 52.037 0.066 0.000 1.016 10 A CB -0.838 18.205 19.000 0.072 0.000 1.122 10 A HN 1.368 nan 8.150 nan 0.000 0.537 11 V N 3.091 123.017 119.914 0.021 0.000 2.716 11 V HA 0.350 4.470 4.120 -0.000 0.000 0.304 11 V C 0.242 176.273 176.094 -0.104 0.000 1.053 11 V CA -0.587 61.672 62.300 -0.068 0.000 0.984 11 V CB 1.731 33.553 31.823 -0.002 0.000 1.021 11 V HN 0.504 nan 8.190 nan 0.000 0.467 12 V N 3.073 122.767 119.914 -0.367 0.000 2.370 12 V HA 0.332 4.452 4.120 -0.000 0.000 0.283 12 V C 0.046 175.993 176.094 -0.245 0.000 1.023 12 V CA -0.234 61.873 62.300 -0.321 0.000 0.857 12 V CB 0.950 32.346 31.823 -0.712 0.000 0.985 12 V HN 0.961 nan 8.190 nan 0.000 0.443 13 H N 2.422 121.448 119.070 -0.075 0.000 2.740 13 H HA 0.697 5.253 4.556 -0.000 0.000 0.265 13 H C 0.536 175.835 175.328 -0.048 0.000 0.978 13 H CA 0.834 56.856 56.048 -0.042 0.000 1.198 13 H CB 0.989 30.725 29.762 -0.043 0.000 1.467 13 H HN 0.732 nan 8.280 nan 0.000 0.511 14 A N -0.024 122.844 122.820 0.080 0.000 2.547 14 A HA 0.370 4.690 4.320 -0.000 0.000 0.297 14 A C -1.522 176.151 177.584 0.150 0.000 1.056 14 A CA -0.752 51.285 52.037 -0.001 0.000 0.688 14 A CB 0.566 19.564 19.000 -0.004 0.000 1.282 14 A HN 0.284 nan 8.150 nan 0.000 0.400 15 Y N 1.857 122.184 120.300 0.045 0.000 2.674 15 Y HA 0.372 4.922 4.550 -0.000 0.000 0.354 15 Y C 1.627 177.542 175.900 0.026 0.000 1.089 15 Y CA 0.895 59.020 58.100 0.042 0.000 1.444 15 Y CB 0.362 38.848 38.460 0.043 0.000 1.187 15 Y HN 1.300 nan 8.280 nan 0.000 0.523 16 G N 1.928 110.828 108.800 0.167 0.000 2.316 16 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.203 16 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.203 16 G C 0.109 175.043 174.900 0.057 0.000 0.999 16 G CA -0.344 44.809 45.100 0.089 0.000 0.649 16 G HN 0.831 nan 8.290 nan 0.000 0.489 17 A N 2.702 125.560 122.820 0.063 0.000 2.310 17 A HA 0.681 5.001 4.320 -0.000 0.000 0.300 17 A C -1.215 176.387 177.584 0.030 0.000 1.269 17 A CA -0.800 51.258 52.037 0.036 0.000 0.909 17 A CB 0.020 19.039 19.000 0.031 0.000 1.144 17 A HN 0.317 nan 8.150 nan 0.000 0.540 18 P HA -0.036 nan 4.420 nan 0.000 0.263 18 P C -0.176 177.129 177.300 0.008 0.000 1.162 18 P CA 0.091 63.195 63.100 0.006 0.000 0.758 18 P CB 0.258 31.957 31.700 -0.003 0.000 0.773 19 L N 3.238 124.465 121.223 0.006 0.000 2.456 19 L HA 0.100 4.440 4.340 -0.000 0.000 0.266 19 L C 1.595 178.472 176.870 0.011 0.000 1.258 19 L CA 1.030 55.877 54.840 0.011 0.000 0.823 19 L CB -0.310 41.756 42.059 0.012 0.000 1.100 19 L HN 0.523 nan 8.230 nan 0.000 0.531 20 R N 0.601 121.116 120.500 0.025 0.000 2.510 20 R HA 0.448 4.788 4.340 -0.000 0.000 0.294 20 R C -1.565 174.746 176.300 0.018 0.000 1.056 20 R CA -0.806 55.296 56.100 0.004 0.000 0.918 20 R CB 0.376 30.656 30.300 -0.034 0.000 1.187 20 R HN 0.253 nan 8.270 nan 0.000 0.437 21 I N 3.644 124.217 120.570 0.005 0.000 2.581 21 I HA -0.021 4.149 4.170 -0.000 0.000 0.285 21 I C 0.483 176.608 176.117 0.015 0.000 1.129 21 I CA 0.765 62.072 61.300 0.011 0.000 1.397 21 I CB 0.241 38.240 38.000 -0.002 0.000 1.399 21 I HN 0.615 nan 8.210 nan 0.000 0.537 22 E N 5.552 125.771 120.200 0.031 0.000 2.281 22 E HA 0.266 4.616 4.350 -0.000 0.000 0.266 22 E C -0.770 175.854 176.600 0.039 0.000 0.893 22 E CA -0.865 55.554 56.400 0.031 0.000 0.798 22 E CB 1.047 30.772 29.700 0.041 0.000 1.245 22 E HN 0.548 nan 8.360 nan 0.000 0.410 23 E N 3.468 123.686 120.200 0.030 0.000 2.603 23 E HA 0.036 4.386 4.350 -0.000 0.000 0.242 23 E C -0.091 176.530 176.600 0.035 0.000 1.083 23 E CA -0.092 56.328 56.400 0.033 0.000 0.950 23 E CB 0.477 30.192 29.700 0.025 0.000 0.952 23 E HN 0.461 nan 8.360 nan 0.000 0.498 24 V N 1.304 121.243 119.914 0.043 0.000 3.158 24 V HA 0.499 4.619 4.120 -0.000 0.000 0.315 24 V C -0.146 175.966 176.094 0.031 0.000 1.148 24 V CA -1.286 61.037 62.300 0.038 0.000 1.042 24 V CB 1.541 33.392 31.823 0.046 0.000 1.101 24 V HN 0.493 nan 8.190 nan 0.000 0.448 25 K N 0.719 121.132 120.400 0.021 0.000 2.414 25 K HA 0.376 4.696 4.320 -0.000 0.000 0.272 25 K C -0.691 175.910 176.600 0.002 0.000 0.993 25 K CA -0.195 56.094 56.287 0.005 0.000 0.964 25 K CB 1.135 33.637 32.500 0.003 0.000 0.925 25 K HN 0.536 nan 8.250 nan 0.000 0.487 26 V N 5.481 125.372 119.914 -0.039 0.000 2.408 26 V HA 0.109 4.229 4.120 -0.000 0.000 0.267 26 V C -1.940 174.124 176.094 -0.051 0.000 1.047 26 V CA -1.745 60.507 62.300 -0.081 0.000 0.937 26 V CB 0.679 32.351 31.823 -0.252 0.000 0.999 26 V HN 0.685 nan 8.190 nan 0.000 0.472 27 P HA 0.185 nan 4.420 nan 0.000 0.268 27 P C -0.742 176.561 177.300 0.005 0.000 1.208 27 P CA -0.085 63.025 63.100 0.018 0.000 0.777 27 P CB 0.509 32.242 31.700 0.055 0.000 0.875 28 L N 3.900 125.131 121.223 0.013 0.000 2.313 28 L HA 0.367 4.707 4.340 -0.000 0.000 0.283 28 L C -2.165 174.725 176.870 0.033 0.000 1.013 28 L CA -2.220 52.627 54.840 0.012 0.000 0.816 28 L CB 1.715 43.776 42.059 0.003 0.000 1.236 28 L HN 0.193 nan 8.230 nan 0.000 0.419 29 P HA 0.019 nan 4.420 nan 0.000 0.258 29 P C 0.275 177.601 177.300 0.043 0.000 1.214 29 P CA 0.129 63.260 63.100 0.052 0.000 0.872 29 P CB 0.471 32.204 31.700 0.054 0.000 0.890 30 G N 5.089 113.917 108.800 0.046 0.000 2.516 30 G HA2 0.320 4.280 3.960 -0.000 0.000 0.276 30 G HA3 0.320 4.280 3.960 -0.000 0.000 0.276 30 G C -2.540 172.384 174.900 0.040 0.000 1.390 30 G CA -1.435 43.688 45.100 0.039 0.000 1.050 30 G HN 0.212 nan 8.290 nan 0.000 0.519 31 P HA 0.214 nan 4.420 nan 0.000 0.268 31 P C 0.724 178.049 177.300 0.042 0.000 1.204 31 P CA 1.470 64.591 63.100 0.034 0.000 0.768 31 P CB 0.904 32.622 31.700 0.029 0.000 0.842 32 G N 1.187 110.011 108.800 0.040 0.000 2.168 32 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.257 32 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.257 32 G C -0.060 174.871 174.900 0.052 0.000 0.997 32 G CA -0.042 45.084 45.100 0.044 0.000 0.708 32 G HN 0.595 nan 8.290 nan 0.000 0.520 33 Q N -1.490 118.343 119.800 0.055 0.000 2.587 33 Q HA 0.810 5.150 4.340 -0.000 0.000 0.293 33 Q C -0.258 175.780 176.000 0.062 0.000 1.083 33 Q CA -0.658 55.185 55.803 0.067 0.000 0.792 33 Q CB 3.040 31.832 28.738 0.089 0.000 1.484 33 Q HN 0.920 nan 8.270 nan 0.000 0.446 34 V N -1.914 118.044 119.914 0.075 0.000 3.178 34 V HA 0.671 4.791 4.120 -0.000 0.000 0.302 34 V C -1.811 174.346 176.094 0.104 0.000 1.262 34 V CA -1.051 61.296 62.300 0.078 0.000 1.030 34 V CB 1.831 33.695 31.823 0.068 0.000 1.074 34 V HN 0.636 nan 8.190 nan 0.000 0.438 35 L N 2.529 123.821 121.223 0.116 0.000 2.317 35 L HA 0.887 5.227 4.340 -0.000 0.000 0.281 35 L C -0.628 176.348 176.870 0.178 0.000 1.024 35 L CA -0.232 54.702 54.840 0.158 0.000 0.810 35 L CB 1.811 43.965 42.059 0.158 0.000 1.240 35 L HN 0.706 nan 8.230 nan 0.000 0.427 36 V N 4.690 124.714 119.914 0.183 0.000 2.487 36 V HA 0.400 4.520 4.120 -0.000 0.000 0.298 36 V C -0.200 175.926 176.094 0.052 0.000 1.028 36 V CA -0.915 61.461 62.300 0.126 0.000 0.860 36 V CB 1.545 33.421 31.823 0.089 0.000 0.991 36 V HN 0.711 nan 8.190 nan 0.000 0.427 37 K N 5.273 125.651 120.400 -0.037 0.000 2.284 37 K HA 0.329 4.649 4.320 -0.000 0.000 0.287 37 K C -0.383 176.031 176.600 -0.311 0.000 1.081 37 K CA -0.666 55.383 56.287 -0.397 0.000 0.910 37 K CB 0.439 32.777 32.500 -0.271 0.000 1.088 37 K HN 0.476 nan 8.250 nan 0.000 0.478 38 I N 5.248 125.615 120.570 -0.338 0.000 2.578 38 I HA -0.050 4.120 4.170 -0.000 0.000 0.286 38 I C 1.257 177.205 176.117 -0.281 0.000 1.126 38 I CA 0.503 61.659 61.300 -0.240 0.000 1.380 38 I CB 0.591 38.513 38.000 -0.130 0.000 1.408 38 I HN 0.750 nan 8.210 nan 0.000 0.532 39 E N 4.791 124.747 120.200 -0.407 0.000 2.102 39 E HA 0.211 4.561 4.350 -0.000 0.000 0.190 39 E C 0.555 177.026 176.600 -0.215 0.000 0.971 39 E CA 0.605 56.745 56.400 -0.433 0.000 0.821 39 E CB 0.449 29.506 29.700 -1.072 0.000 0.777 39 E HN 0.708 nan 8.360 nan 0.000 0.460 40 A N -0.126 122.602 122.820 -0.153 0.000 2.556 40 A HA 0.653 4.973 4.320 -0.000 0.000 0.294 40 A C -0.910 176.678 177.584 0.008 0.000 1.091 40 A CA -0.420 51.605 52.037 -0.020 0.000 0.704 40 A CB 2.214 21.259 19.000 0.075 0.000 1.300 40 A HN -0.066 nan 8.150 nan 0.000 0.406 41 S N -0.314 115.404 115.700 0.030 0.000 2.653 41 S HA 0.564 5.034 4.470 -0.000 0.000 0.268 41 S C -0.031 174.615 174.600 0.076 0.000 1.153 41 S CA 0.131 58.373 58.200 0.070 0.000 1.036 41 S CB 0.698 63.951 63.200 0.088 0.000 1.103 41 S HN 1.785 nan 8.310 nan 0.000 0.466 42 G N 2.004 110.863 108.800 0.098 0.000 2.503 42 G HA2 0.507 4.467 3.960 -0.000 0.000 0.257 42 G HA3 0.507 4.467 3.960 -0.000 0.000 0.257 42 G C -0.616 174.362 174.900 0.130 0.000 1.214 42 G CA -0.324 44.832 45.100 0.093 0.000 0.839 42 G HN 0.701 nan 8.290 nan 0.000 0.559 43 V N 1.242 121.224 119.914 0.113 0.000 2.328 43 V HA 0.263 4.383 4.120 -0.000 0.000 0.278 43 V C 0.255 176.422 176.094 0.121 0.000 1.021 43 V CA -0.923 61.473 62.300 0.159 0.000 0.838 43 V CB 0.703 32.583 31.823 0.095 0.000 0.999 43 V HN 0.851 nan 8.190 nan 0.000 0.447 44 C N 4.070 123.430 119.300 0.100 0.000 2.370 44 C HA 0.422 4.882 4.460 -0.000 0.000 0.354 44 C C 1.975 177.062 174.990 0.162 0.000 1.218 44 C CA -0.247 58.853 59.018 0.137 0.000 2.154 44 C CB 0.561 28.400 27.740 0.165 0.000 2.391 44 C HN 1.068 nan 8.230 nan 0.000 0.540 45 H N 1.507 120.640 119.070 0.105 0.000 2.460 45 H HA -0.102 4.454 4.556 -0.000 0.000 0.297 45 H C 1.857 177.222 175.328 0.061 0.000 1.103 45 H CA 2.491 58.574 56.048 0.059 0.000 1.292 45 H CB 0.429 30.242 29.762 0.085 0.000 1.376 45 H HN 0.791 nan 8.280 nan 0.000 0.531 46 T N -0.044 114.712 114.554 0.338 0.000 3.007 46 T HA -0.109 4.240 4.350 -0.000 0.000 0.270 46 T C 1.228 176.025 174.700 0.162 0.000 1.107 46 T CA 1.075 63.369 62.100 0.323 0.000 1.118 46 T CB -0.120 68.896 68.868 0.247 0.000 0.889 46 T HN 0.470 nan 8.240 nan 0.000 0.506 47 D N 0.950 121.436 120.400 0.145 0.000 2.144 47 D HA -0.010 4.630 4.640 -0.000 0.000 0.200 47 D C 1.946 178.251 176.300 0.009 0.000 0.978 47 D CA 0.723 54.782 54.000 0.098 0.000 0.833 47 D CB -0.040 40.795 40.800 0.058 0.000 0.961 47 D HN 0.296 nan 8.370 nan 0.000 0.470 48 L N 0.840 121.989 121.223 -0.123 0.000 2.005 48 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 48 L C 2.338 179.062 176.870 -0.243 0.000 1.072 48 L CA 1.347 56.052 54.840 -0.225 0.000 0.744 48 L CB -0.937 40.857 42.059 -0.440 0.000 0.895 48 L HN 0.153 nan 8.230 nan 0.000 0.433 49 H N -0.643 118.265 119.070 -0.271 0.000 2.457 49 H HA -0.087 4.469 4.556 -0.000 0.000 0.297 49 H C 2.106 177.071 175.328 -0.604 0.000 1.092 49 H CA 1.346 57.041 56.048 -0.589 0.000 1.309 49 H CB -0.204 28.860 29.762 -1.164 0.000 1.382 49 H HN 0.406 nan 8.280 nan 0.000 0.535 50 A N 0.900 123.598 122.820 -0.202 0.000 1.854 50 A HA 0.088 4.408 4.320 -0.000 0.000 0.214 50 A C 2.546 180.128 177.584 -0.005 0.000 1.192 50 A CA 1.341 53.332 52.037 -0.076 0.000 0.611 50 A CB -0.599 18.517 19.000 0.194 0.000 0.832 50 A HN 0.385 nan 8.150 nan 0.000 0.442 51 A N -1.073 121.836 122.820 0.148 0.000 2.238 51 A HA 0.172 4.492 4.320 -0.000 0.000 0.208 51 A C 1.551 179.167 177.584 0.054 0.000 1.177 51 A CA 1.446 53.575 52.037 0.153 0.000 0.804 51 A CB -0.208 18.821 19.000 0.047 0.000 0.823 51 A HN 0.454 nan 8.150 nan 0.000 0.482 52 E N -0.737 119.428 120.200 -0.058 0.000 2.501 52 E HA 0.314 4.664 4.350 -0.000 0.000 0.200 52 E C 1.027 177.566 176.600 -0.101 0.000 1.016 52 E CA 0.450 56.827 56.400 -0.037 0.000 0.921 52 E CB -0.446 29.218 29.700 -0.059 0.000 1.034 52 E HN 0.492 nan 8.360 nan 0.000 0.468 53 G N 1.568 110.149 108.800 -0.364 0.000 2.416 53 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.301 53 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.301 53 G C 0.572 175.383 174.900 -0.147 0.000 0.985 53 G CA 0.879 45.680 45.100 -0.498 0.000 0.934 53 G HN 0.416 nan 8.290 nan 0.000 0.513 54 D N -1.412 118.893 120.400 -0.158 0.000 2.310 54 D HA 0.059 4.699 4.640 -0.000 0.000 0.212 54 D C 1.019 177.415 176.300 0.159 0.000 0.965 54 D CA 0.833 54.817 54.000 -0.028 0.000 0.879 54 D CB 0.173 40.966 40.800 -0.013 0.000 0.921 54 D HN 0.525 nan 8.370 nan 0.000 0.510 55 W N -0.881 120.453 121.300 0.056 0.000 2.647 55 W HA 0.314 4.974 4.660 -0.000 0.000 0.353 55 W C -1.555 174.990 176.519 0.042 0.000 1.080 55 W CA -2.668 54.700 57.345 0.039 0.000 1.208 55 W CB -0.354 29.136 29.460 0.051 0.000 1.396 55 W HN -0.249 nan 8.180 nan 0.000 0.573 56 P HA -0.184 nan 4.420 nan 0.000 0.213 56 P C 0.606 178.002 177.300 0.160 0.000 1.176 56 P CA 1.910 65.102 63.100 0.153 0.000 0.919 56 P CB -0.063 31.687 31.700 0.084 0.000 0.791 57 V N -1.842 118.185 119.914 0.189 0.000 2.276 57 V HA 0.208 4.328 4.120 -0.000 0.000 0.249 57 V C 0.290 176.553 176.094 0.282 0.000 1.160 57 V CA -0.820 61.596 62.300 0.193 0.000 1.042 57 V CB -0.812 31.111 31.823 0.168 0.000 1.224 57 V HN -0.020 nan 8.190 nan 0.000 0.496 58 K N 4.541 125.020 120.400 0.132 0.000 2.258 58 K HA 0.361 4.681 4.320 -0.000 0.000 0.264 58 K C -2.462 173.981 176.600 -0.261 0.000 1.007 58 K CA -1.466 54.768 56.287 -0.088 0.000 0.941 58 K CB 0.355 32.763 32.500 -0.153 0.000 0.966 58 K HN 0.389 nan 8.250 nan 0.000 0.480 59 P HA 0.090 nan 4.420 nan 0.000 0.267 59 P C -2.501 174.573 177.300 -0.377 0.000 1.209 59 P CA -1.088 61.390 63.100 -1.036 0.000 0.763 59 P CB 0.081 30.484 31.700 -2.161 0.000 0.816 60 P HA 0.044 nan 4.420 nan 0.000 0.264 60 P C -0.385 176.973 177.300 0.097 0.000 1.193 60 P CA 0.569 63.656 63.100 -0.021 0.000 0.763 60 P CB 0.368 32.042 31.700 -0.042 0.000 0.810 61 L N 5.915 127.224 121.223 0.143 0.000 2.357 61 L HA 0.488 4.828 4.340 -0.000 0.000 0.273 61 L C -1.508 175.370 176.870 0.014 0.000 1.080 61 L CA -1.737 53.186 54.840 0.139 0.000 0.803 61 L CB 0.760 42.858 42.059 0.065 0.000 1.174 61 L HN 0.303 nan 8.230 nan 0.000 0.443 62 P HA 0.383 nan 4.420 nan 0.000 0.294 62 P C -1.268 176.005 177.300 -0.046 0.000 1.294 62 P CA -0.356 62.630 63.100 -0.191 0.000 0.827 62 P CB 1.204 32.521 31.700 -0.637 0.000 0.992 63 F N 0.934 120.799 119.950 -0.143 0.000 2.618 63 F HA 0.730 5.257 4.527 -0.000 0.000 0.332 63 F C -0.811 174.947 175.800 -0.071 0.000 1.061 63 F CA -1.531 56.408 58.000 -0.102 0.000 0.974 63 F CB 1.224 40.158 39.000 -0.110 0.000 1.310 63 F HN 0.050 nan 8.300 nan 0.000 0.491 64 I N 3.651 124.235 120.570 0.023 0.000 2.354 64 I HA 0.324 4.494 4.170 -0.000 0.000 0.286 64 I C -2.259 173.899 176.117 0.067 0.000 1.007 64 I CA -2.239 59.035 61.300 -0.044 0.000 1.167 64 I CB 1.654 39.684 38.000 0.050 0.000 1.320 64 I HN 0.386 nan 8.210 nan 0.000 0.458 65 P HA 0.267 nan 4.420 nan 0.000 0.277 65 P C -0.079 176.875 177.300 -0.577 0.000 1.276 65 P CA 0.073 63.082 63.100 -0.152 0.000 0.788 65 P CB 0.895 32.435 31.700 -0.267 0.000 1.114 66 G N 0.210 108.723 108.800 -0.478 0.000 3.435 66 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.683 66 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.683 66 G C -0.159 174.756 174.900 0.023 0.000 1.189 66 G CA -0.415 44.477 45.100 -0.346 0.000 1.069 66 G HN 0.912 nan 8.290 nan 0.000 0.508 67 H N 0.313 119.501 119.070 0.197 0.000 2.575 67 H HA 0.393 4.949 4.556 -0.000 0.000 0.256 67 H C 0.127 175.593 175.328 0.229 0.000 1.162 67 H CA 0.052 56.254 56.048 0.256 0.000 0.969 67 H CB 0.807 30.811 29.762 0.402 0.000 1.796 67 H HN 0.545 nan 8.280 nan 0.000 0.607 68 E N 1.357 121.606 120.200 0.081 0.000 2.995 68 E HA 0.199 4.549 4.350 -0.000 0.000 0.203 68 E C 0.341 177.016 176.600 0.125 0.000 0.980 68 E CA -0.490 55.982 56.400 0.121 0.000 1.172 68 E CB 1.192 30.941 29.700 0.081 0.000 1.088 68 E HN 0.455 nan 8.360 nan 0.000 0.463 69 G N 1.175 110.058 108.800 0.138 0.000 2.355 69 G HA2 0.336 4.296 3.960 -0.000 0.000 0.276 69 G HA3 0.336 4.296 3.960 -0.000 0.000 0.276 69 G C -0.572 174.386 174.900 0.098 0.000 1.198 69 G CA -0.142 45.026 45.100 0.114 0.000 0.876 69 G HN 0.072 nan 8.290 nan 0.000 0.478 70 V N 2.625 122.579 119.914 0.067 0.000 2.789 70 V HA 1.004 5.124 4.120 -0.000 0.000 0.311 70 V C 0.337 176.369 176.094 -0.104 0.000 1.073 70 V CA 0.658 63.014 62.300 0.093 0.000 0.921 70 V CB 1.776 33.737 31.823 0.230 0.000 1.009 70 V HN 1.388 nan 8.190 nan 0.000 0.426 71 G N 4.292 113.007 108.800 -0.140 0.000 2.450 71 G HA2 0.385 4.345 3.960 -0.000 0.000 0.273 71 G HA3 0.385 4.345 3.960 -0.000 0.000 0.273 71 G C -2.063 172.652 174.900 -0.308 0.000 1.221 71 G CA -0.555 44.197 45.100 -0.580 0.000 0.900 71 G HN 0.616 nan 8.290 nan 0.000 0.483 72 Y N -0.432 119.798 120.300 -0.116 0.000 2.420 72 Y HA 0.531 5.081 4.550 -0.000 0.000 0.334 72 Y C 0.655 176.582 175.900 0.044 0.000 1.094 72 Y CA -0.708 57.418 58.100 0.043 0.000 1.126 72 Y CB 2.222 40.702 38.460 0.034 0.000 1.217 72 Y HN 0.216 nan 8.280 nan 0.000 0.462 73 V N 3.843 123.899 119.914 0.236 0.000 2.421 73 V HA 0.049 4.169 4.120 -0.000 0.000 0.271 73 V C 0.773 176.967 176.094 0.166 0.000 1.031 73 V CA 0.643 63.042 62.300 0.165 0.000 1.032 73 V CB 0.052 31.952 31.823 0.128 0.000 1.009 73 V HN 1.096 nan 8.190 nan 0.000 0.477 74 A N 5.007 127.930 122.820 0.172 0.000 1.861 74 A HA 0.589 4.909 4.320 -0.000 0.000 0.212 74 A C 1.159 178.813 177.584 0.117 0.000 1.199 74 A CA 1.089 53.228 52.037 0.171 0.000 0.613 74 A CB 0.045 19.214 19.000 0.281 0.000 0.846 74 A HN 1.017 nan 8.150 nan 0.000 0.446 75 A N -1.409 121.476 122.820 0.108 0.000 2.469 75 A HA 0.639 4.959 4.320 -0.000 0.000 0.299 75 A C -1.224 176.402 177.584 0.069 0.000 1.098 75 A CA -0.412 51.668 52.037 0.072 0.000 0.737 75 A CB 1.578 20.610 19.000 0.054 0.000 1.312 75 A HN 0.464 nan 8.150 nan 0.000 0.414 76 V N 1.457 121.403 119.914 0.053 0.000 2.444 76 V HA 0.587 4.707 4.120 -0.000 0.000 0.294 76 V C 1.018 177.136 176.094 0.040 0.000 1.022 76 V CA -0.085 62.244 62.300 0.048 0.000 0.850 76 V CB 1.268 33.117 31.823 0.042 0.000 0.992 76 V HN 1.295 nan 8.190 nan 0.000 0.426 77 G N 3.295 112.120 108.800 0.043 0.000 2.683 77 G HA2 0.339 4.299 3.960 -0.000 0.000 0.260 77 G HA3 0.339 4.299 3.960 -0.000 0.000 0.260 77 G C 0.347 175.265 174.900 0.031 0.000 1.238 77 G CA 0.047 45.170 45.100 0.038 0.000 0.934 77 G HN 0.920 nan 8.290 nan 0.000 0.534 78 S N -1.303 114.414 115.700 0.028 0.000 2.548 78 S HA 0.495 4.965 4.470 -0.000 0.000 0.277 78 S C 1.235 175.849 174.600 0.023 0.000 1.315 78 S CA 0.348 58.562 58.200 0.023 0.000 1.050 78 S CB 1.185 64.398 63.200 0.020 0.000 0.918 78 S HN 2.328 nan 8.310 nan 0.000 0.497 79 G N 1.292 110.104 108.800 0.020 0.000 2.241 79 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 79 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 79 G C 0.099 175.009 174.900 0.017 0.000 0.998 79 G CA -0.185 44.926 45.100 0.018 0.000 0.621 79 G HN 1.230 nan 8.290 nan 0.000 0.519 80 V N 2.114 122.040 119.914 0.020 0.000 2.509 80 V HA 0.327 4.447 4.120 -0.000 0.000 0.297 80 V C 1.514 177.616 176.094 0.014 0.000 1.014 80 V CA 1.699 64.010 62.300 0.019 0.000 1.127 80 V CB 1.007 32.846 31.823 0.025 0.000 0.925 80 V HN 0.434 nan 8.190 nan 0.000 0.480 81 T N 3.828 118.386 114.554 0.007 0.000 2.987 81 T HA 0.045 4.395 4.350 -0.000 0.000 0.248 81 T C 1.866 176.566 174.700 -0.001 0.000 0.997 81 T CA 0.062 62.164 62.100 0.003 0.000 1.013 81 T CB 0.053 68.920 68.868 -0.001 0.000 1.077 81 T HN 0.568 nan 8.240 nan 0.000 0.483 82 R N 1.711 122.207 120.500 -0.008 0.000 2.120 82 R HA -0.006 4.334 4.340 -0.000 0.000 0.234 82 R C 0.552 176.850 176.300 -0.004 0.000 1.123 82 R CA 0.993 57.084 56.100 -0.015 0.000 0.975 82 R CB -0.020 30.259 30.300 -0.034 0.000 0.866 82 R HN 0.389 nan 8.270 nan 0.000 0.446 83 V N -1.500 118.419 119.914 0.008 0.000 2.962 83 V HA 0.502 4.622 4.120 -0.000 0.000 0.313 83 V C -1.049 175.064 176.094 0.032 0.000 1.099 83 V CA -1.234 61.079 62.300 0.022 0.000 0.971 83 V CB 1.937 33.778 31.823 0.030 0.000 1.028 83 V HN 0.214 nan 8.190 nan 0.000 0.430 84 K N 1.046 121.471 120.400 0.041 0.000 2.306 84 K HA 0.613 4.933 4.320 -0.000 0.000 0.236 84 K C -0.256 176.382 176.600 0.063 0.000 1.013 84 K CA -0.674 55.640 56.287 0.045 0.000 0.857 84 K CB 2.380 34.903 32.500 0.038 0.000 1.214 84 K HN 0.887 nan 8.250 nan 0.000 0.449 85 E N -0.324 119.913 120.200 0.061 0.000 2.413 85 E HA 0.082 4.432 4.350 -0.000 0.000 0.263 85 E C 0.473 177.129 176.600 0.093 0.000 1.015 85 E CA 1.427 57.872 56.400 0.075 0.000 0.916 85 E CB 0.088 29.822 29.700 0.057 0.000 0.947 85 E HN 0.849 nan 8.360 nan 0.000 0.440 86 G N 4.015 112.894 108.800 0.133 0.000 2.268 86 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.240 86 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.240 86 G C -0.140 174.932 174.900 0.288 0.000 1.010 86 G CA 0.168 45.380 45.100 0.186 0.000 0.618 86 G HN 0.673 nan 8.290 nan 0.000 0.516 87 D N 1.276 121.789 120.400 0.189 0.000 2.493 87 D HA 0.294 4.934 4.640 -0.000 0.000 0.240 87 D C 1.080 177.485 176.300 0.174 0.000 1.142 87 D CA 0.283 54.377 54.000 0.156 0.000 0.872 87 D CB 0.370 41.227 40.800 0.094 0.000 1.173 87 D HN 0.407 nan 8.370 nan 0.000 0.467 88 R N 1.270 121.844 120.500 0.124 0.000 2.288 88 R HA 0.397 4.737 4.340 -0.000 0.000 0.330 88 R C -0.231 176.110 176.300 0.068 0.000 1.069 88 R CA -0.228 55.916 56.100 0.073 0.000 0.941 88 R CB 0.837 31.071 30.300 -0.110 0.000 0.998 88 R HN 0.140 nan 8.270 nan 0.000 0.452 89 V N 1.639 121.619 119.914 0.110 0.000 3.160 89 V HA 0.825 4.945 4.120 -0.000 0.000 0.310 89 V C -0.514 175.642 176.094 0.102 0.000 1.181 89 V CA -0.623 61.727 62.300 0.083 0.000 1.047 89 V CB 2.542 34.407 31.823 0.071 0.000 1.068 89 V HN 0.835 nan 8.190 nan 0.000 0.441 90 G N 2.258 111.112 108.800 0.089 0.000 2.524 90 G HA2 0.673 4.633 3.960 -0.000 0.000 0.310 90 G HA3 0.673 4.633 3.960 -0.000 0.000 0.310 90 G C -1.788 173.177 174.900 0.108 0.000 1.279 90 G CA -0.563 44.600 45.100 0.105 0.000 0.974 90 G HN 0.521 nan 8.290 nan 0.000 0.484 91 I N 3.391 124.041 120.570 0.132 0.000 2.337 91 I HA 0.325 4.495 4.170 -0.000 0.000 0.285 91 I C -1.876 174.369 176.117 0.215 0.000 1.041 91 I CA -2.225 59.168 61.300 0.155 0.000 1.199 91 I CB 1.690 39.797 38.000 0.179 0.000 1.370 91 I HN 0.241 nan 8.210 nan 0.000 0.470 92 P HA -0.025 nan 4.420 nan 0.000 0.282 92 P C 0.892 178.400 177.300 0.348 0.000 1.287 92 P CA -0.517 62.759 63.100 0.292 0.000 0.792 92 P CB 1.125 32.963 31.700 0.230 0.000 1.163 93 W N 0.773 122.158 121.300 0.142 0.000 2.318 93 W HA -0.153 4.507 4.660 -0.000 0.000 0.313 93 W C 0.363 176.901 176.519 0.031 0.000 1.221 93 W CA 0.664 57.995 57.345 -0.023 0.000 1.266 93 W CB -0.448 28.882 29.460 -0.217 0.000 1.150 93 W HN 0.081 nan 8.180 nan 0.000 0.496 94 L N 2.162 123.430 121.223 0.075 0.000 2.448 94 L HA -0.016 4.324 4.340 -0.000 0.000 0.278 94 L C 0.756 177.611 176.870 -0.026 0.000 1.201 94 L CA 0.113 54.919 54.840 -0.056 0.000 1.036 94 L CB -0.540 41.564 42.059 0.076 0.000 1.325 94 L HN 0.117 nan 8.230 nan 0.000 0.441 95 Y N 3.155 123.324 120.300 -0.218 0.000 2.200 95 Y HA -0.027 4.523 4.550 -0.000 0.000 0.290 95 Y C 1.145 176.904 175.900 -0.236 0.000 1.137 95 Y CA 1.534 59.545 58.100 -0.147 0.000 1.163 95 Y CB 0.374 38.733 38.460 -0.168 0.000 0.988 95 Y HN 0.611 nan 8.280 nan 0.000 0.518 96 T N -1.126 113.212 114.554 -0.361 0.000 2.718 96 T HA 0.674 5.024 4.350 -0.000 0.000 0.306 96 T C -2.082 172.157 174.700 -0.769 0.000 1.485 96 T CA -0.244 61.340 62.100 -0.860 0.000 0.997 96 T CB 0.931 69.610 68.868 -0.315 0.000 1.504 96 T HN 0.380 nan 8.240 nan 0.000 0.497 97 A N 0.019 122.335 122.820 -0.841 0.000 2.606 97 A HA 0.580 4.900 4.320 -0.000 0.000 0.293 97 A C 1.521 179.039 177.584 -0.110 0.000 1.082 97 A CA -0.083 51.763 52.037 -0.319 0.000 0.685 97 A CB 0.070 18.973 19.000 -0.162 0.000 1.284 97 A HN 1.662 nan 8.150 nan 0.000 0.408 98 C N -0.592 118.700 119.300 -0.014 0.000 2.435 98 C HA 0.412 4.872 4.460 -0.000 0.000 0.279 98 C C 2.111 177.149 174.990 0.078 0.000 1.321 98 C CA 1.126 60.162 59.018 0.030 0.000 1.752 98 C CB -1.100 26.657 27.740 0.027 0.000 1.959 98 C HN 2.731 nan 8.230 nan 0.000 0.500 99 G N -0.174 108.694 108.800 0.114 0.000 2.205 99 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.261 99 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.261 99 G C 0.552 175.500 174.900 0.079 0.000 0.980 99 G CA 0.659 45.837 45.100 0.130 0.000 0.632 99 G HN 1.671 nan 8.290 nan 0.000 0.533 100 C N -0.659 118.676 119.300 0.059 0.000 3.626 100 C HA 0.703 5.163 4.460 -0.000 0.000 0.276 100 C C 1.625 176.628 174.990 0.022 0.000 1.694 100 C CA -0.655 58.386 59.018 0.037 0.000 1.785 100 C CB -1.438 26.319 27.740 0.029 0.000 3.152 100 C HN 1.287 nan 8.230 nan 0.000 0.571 101 C N -0.052 119.264 119.300 0.026 0.000 2.365 101 C HA 0.515 4.975 4.460 -0.000 0.000 0.374 101 C C 2.000 176.958 174.990 -0.052 0.000 1.318 101 C CA 0.171 59.184 59.018 -0.008 0.000 2.239 101 C CB 0.640 28.386 27.740 0.011 0.000 2.144 101 C HN 0.677 nan 8.230 nan 0.000 0.581 102 E N 0.063 120.165 120.200 -0.164 0.000 2.114 102 E HA -0.302 4.048 4.350 -0.000 0.000 0.199 102 E C 1.717 178.159 176.600 -0.263 0.000 1.008 102 E CA 2.486 58.722 56.400 -0.273 0.000 0.810 102 E CB -0.197 29.227 29.700 -0.461 0.000 0.739 102 E HN 0.905 nan 8.360 nan 0.000 0.456 103 H N -1.748 117.369 119.070 0.078 0.000 2.431 103 H HA 0.051 4.607 4.556 -0.000 0.000 0.295 103 H C 2.275 177.704 175.328 0.167 0.000 1.038 103 H CA 0.926 57.061 56.048 0.145 0.000 1.360 103 H CB 0.003 29.851 29.762 0.143 0.000 1.433 103 H HN 0.182 nan 8.280 nan 0.000 0.536 104 C N 0.565 119.984 119.300 0.199 0.000 2.435 104 C HA -0.042 4.418 4.460 -0.000 0.000 0.279 104 C C 2.467 177.522 174.990 0.109 0.000 1.321 104 C CA 0.729 59.840 59.018 0.155 0.000 1.752 104 C CB -0.769 27.049 27.740 0.130 0.000 1.959 104 C HN 0.516 nan 8.230 nan 0.000 0.500 105 L N 0.547 121.818 121.223 0.080 0.000 2.395 105 L HA -0.017 4.323 4.340 -0.000 0.000 0.218 105 L C 2.193 179.107 176.870 0.072 0.000 1.130 105 L CA 1.565 56.438 54.840 0.056 0.000 0.826 105 L CB -0.581 41.495 42.059 0.029 0.000 0.941 105 L HN 0.484 nan 8.230 nan 0.000 0.451 106 T N -4.033 110.593 114.554 0.120 0.000 3.176 106 T HA 0.349 4.699 4.350 -0.000 0.000 0.263 106 T C 1.201 176.030 174.700 0.216 0.000 1.021 106 T CA 0.250 62.449 62.100 0.164 0.000 0.905 106 T CB 0.616 69.600 68.868 0.193 0.000 1.057 106 T HN 0.365 nan 8.240 nan 0.000 0.558 107 G N 0.826 109.698 108.800 0.120 0.000 2.143 107 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.248 107 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.248 107 G C -0.137 174.642 174.900 -0.201 0.000 0.991 107 G CA -0.149 44.933 45.100 -0.030 0.000 0.689 107 G HN 0.609 nan 8.290 nan 0.000 0.522 108 W N 1.070 122.419 121.300 0.081 0.000 1.513 108 W HA 0.401 5.061 4.660 -0.000 0.000 0.311 108 W C 1.497 178.074 176.519 0.097 0.000 0.821 108 W CA -0.002 57.390 57.345 0.079 0.000 2.622 108 W CB 0.123 29.634 29.460 0.086 0.000 1.907 108 W HN 0.455 nan 8.180 nan 0.000 0.562 109 E N -1.509 118.809 120.200 0.196 0.000 2.273 109 E HA -0.242 4.108 4.350 -0.000 0.000 0.198 109 E C 1.714 178.402 176.600 0.147 0.000 1.002 109 E CA 1.657 58.168 56.400 0.184 0.000 0.828 109 E CB -0.361 29.457 29.700 0.198 0.000 0.747 109 E HN 0.119 nan 8.360 nan 0.000 0.491 110 T N 0.865 115.505 114.554 0.144 0.000 2.881 110 T HA -0.033 4.316 4.350 -0.000 0.000 0.270 110 T C 1.503 176.267 174.700 0.105 0.000 1.068 110 T CA 0.815 62.991 62.100 0.127 0.000 1.131 110 T CB -0.106 68.838 68.868 0.127 0.000 0.871 110 T HN 0.207 nan 8.240 nan 0.000 0.479 111 L N 0.509 121.795 121.223 0.105 0.000 2.667 111 L HA 0.337 4.677 4.340 -0.000 0.000 0.232 111 L C 1.075 177.906 176.870 -0.065 0.000 1.138 111 L CA -0.650 54.142 54.840 -0.079 0.000 0.921 111 L CB -0.157 41.694 42.059 -0.347 0.000 1.180 111 L HN 0.265 nan 8.230 nan 0.000 0.487 112 C N 1.356 120.696 119.300 0.067 0.000 2.633 112 C HA 0.003 4.463 4.460 -0.000 0.000 0.415 112 C C 1.791 176.804 174.990 0.037 0.000 1.393 112 C CA -0.127 58.953 59.018 0.104 0.000 1.700 112 C CB 0.034 27.818 27.740 0.073 0.000 2.541 112 C HN 0.555 nan 8.230 nan 0.000 0.603 113 E N 2.179 122.415 120.200 0.060 0.000 2.358 113 E HA -0.066 4.284 4.350 -0.000 0.000 0.195 113 E C 1.533 178.131 176.600 -0.003 0.000 1.010 113 E CA 0.797 57.208 56.400 0.019 0.000 0.856 113 E CB 0.163 29.885 29.700 0.036 0.000 0.795 113 E HN 0.782 nan 8.360 nan 0.000 0.504 114 S N 1.254 116.953 115.700 -0.001 0.000 2.614 114 S HA 0.005 4.475 4.470 -0.000 0.000 0.230 114 S C 0.305 174.872 174.600 -0.055 0.000 0.952 114 S CA -0.259 57.929 58.200 -0.020 0.000 0.949 114 S CB -0.132 63.064 63.200 -0.007 0.000 0.786 114 S HN 0.292 nan 8.310 nan 0.000 0.478 115 Q N 0.722 120.477 119.800 -0.076 0.000 2.312 115 Q HA 0.445 4.785 4.340 -0.000 0.000 0.236 115 Q C -0.597 175.317 176.000 -0.143 0.000 0.965 115 Q CA -0.621 55.104 55.803 -0.131 0.000 0.894 115 Q CB 0.552 29.203 28.738 -0.146 0.000 1.225 115 Q HN -0.008 nan 8.270 nan 0.000 0.478 116 Q N 1.122 120.828 119.800 -0.156 0.000 2.345 116 Q HA 0.433 4.773 4.340 -0.000 0.000 0.268 116 Q C -1.348 174.482 176.000 -0.283 0.000 1.054 116 Q CA -0.661 55.036 55.803 -0.176 0.000 0.835 116 Q CB 2.106 30.782 28.738 -0.104 0.000 1.339 116 Q HN 0.731 nan 8.270 nan 0.000 0.447 117 N N -0.086 118.354 118.700 -0.434 0.000 2.399 117 N HA 0.308 5.048 4.740 -0.000 0.000 0.280 117 N C -1.174 174.067 175.510 -0.448 0.000 1.008 117 N CA -0.331 52.254 53.050 -0.775 0.000 0.894 117 N CB 1.474 39.000 38.487 -1.602 0.000 1.273 117 N HN 0.271 nan 8.380 nan 0.000 0.486 118 T N 1.202 115.641 114.554 -0.191 0.000 2.908 118 T HA 0.227 4.577 4.350 -0.000 0.000 0.301 118 T C 1.368 176.188 174.700 0.200 0.000 1.019 118 T CA 0.805 62.950 62.100 0.076 0.000 1.152 118 T CB 0.312 69.356 68.868 0.294 0.000 0.966 118 T HN 0.838 nan 8.240 nan 0.000 0.540 119 G N 1.643 110.549 108.800 0.176 0.000 2.198 119 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.257 119 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.257 119 G C -0.022 175.070 174.900 0.319 0.000 1.042 119 G CA 0.780 46.046 45.100 0.277 0.000 0.791 119 G HN 0.841 nan 8.290 nan 0.000 0.502 120 Y N -0.913 119.332 120.300 -0.092 0.000 3.331 120 Y HA 0.217 4.767 4.550 -0.000 0.000 0.172 120 Y C 2.192 177.846 175.900 -0.411 0.000 0.942 120 Y CA 1.380 59.278 58.100 -0.337 0.000 1.797 120 Y CB -0.257 38.119 38.460 -0.139 0.000 1.426 120 Y HN 0.558 nan 8.280 nan 0.000 0.316 121 S N -0.250 115.392 115.700 -0.095 0.000 2.556 121 S HA 0.460 4.930 4.470 -0.000 0.000 0.216 121 S C -0.365 174.123 174.600 -0.187 0.000 0.970 121 S CA 0.149 58.263 58.200 -0.142 0.000 0.912 121 S CB 0.348 63.490 63.200 -0.097 0.000 0.790 121 S HN 0.006 nan 8.310 nan 0.000 0.504 122 V N 1.818 121.608 119.914 -0.207 0.000 3.120 122 V HA 0.362 4.482 4.120 -0.000 0.000 0.303 122 V C -1.104 174.919 176.094 -0.119 0.000 1.238 122 V CA -1.301 60.848 62.300 -0.253 0.000 1.008 122 V CB 1.992 33.458 31.823 -0.596 0.000 1.064 122 V HN 0.259 nan 8.190 nan 0.000 0.434 123 N N 1.745 120.413 118.700 -0.054 0.000 2.454 123 N HA 0.273 5.013 4.740 -0.000 0.000 0.254 123 N C 0.303 175.857 175.510 0.074 0.000 1.228 123 N CA 0.766 53.846 53.050 0.050 0.000 0.900 123 N CB 1.664 40.183 38.487 0.054 0.000 1.089 123 N HN 0.976 nan 8.380 nan 0.000 0.449 124 G N -0.022 108.849 108.800 0.118 0.000 2.890 124 G HA2 0.418 4.378 3.960 -0.000 0.000 0.189 124 G HA3 0.418 4.378 3.960 -0.000 0.000 0.189 124 G C 0.732 175.719 174.900 0.146 0.000 1.342 124 G CA -0.222 44.961 45.100 0.137 0.000 1.026 124 G HN 0.473 nan 8.290 nan 0.000 0.579 125 G N -1.450 107.447 108.800 0.161 0.000 3.181 125 G HA2 0.123 4.083 3.960 -0.000 0.000 0.219 125 G HA3 0.123 4.083 3.960 -0.000 0.000 0.219 125 G C 0.129 175.214 174.900 0.308 0.000 1.182 125 G CA -0.278 44.939 45.100 0.195 0.000 0.791 125 G HN 0.469 nan 8.290 nan 0.000 0.537 126 Y N 1.135 121.463 120.300 0.047 0.000 2.994 126 Y HA 0.465 5.015 4.550 -0.000 0.000 0.393 126 Y C 1.012 176.924 175.900 0.019 0.000 1.118 126 Y CA -0.545 57.567 58.100 0.020 0.000 1.906 126 Y CB -0.046 38.420 38.460 0.010 0.000 1.925 126 Y HN 0.304 nan 8.280 nan 0.000 0.446 127 A N -0.207 122.708 122.820 0.158 0.000 2.557 127 A HA 0.366 4.686 4.320 -0.000 0.000 0.292 127 A C 0.189 177.803 177.584 0.050 0.000 1.139 127 A CA -0.795 51.306 52.037 0.106 0.000 0.665 127 A CB 1.066 20.143 19.000 0.130 0.000 1.285 127 A HN 0.392 nan 8.150 nan 0.000 0.433 128 E N -1.100 119.132 120.200 0.054 0.000 2.230 128 E HA 0.096 4.446 4.350 -0.000 0.000 0.192 128 E C -0.849 175.543 176.600 -0.345 0.000 0.987 128 E CA 1.043 57.390 56.400 -0.089 0.000 0.841 128 E CB 0.121 29.843 29.700 0.037 0.000 0.783 128 E HN 0.515 nan 8.360 nan 0.000 0.481 129 Y N -0.782 119.545 120.300 0.045 0.000 2.581 129 Y HA 0.465 5.015 4.550 -0.000 0.000 0.345 129 Y C -0.434 175.507 175.900 0.070 0.000 1.036 129 Y CA -1.127 57.004 58.100 0.052 0.000 1.042 129 Y CB 1.986 40.474 38.460 0.046 0.000 1.289 129 Y HN -0.364 nan 8.280 nan 0.000 0.471 130 V N 2.898 122.945 119.914 0.222 0.000 2.932 130 V HA 0.375 4.495 4.120 -0.000 0.000 0.307 130 V C -0.913 175.298 176.094 0.195 0.000 1.147 130 V CA -1.029 61.383 62.300 0.187 0.000 0.951 130 V CB 2.458 34.379 31.823 0.164 0.000 1.031 130 V HN 0.593 nan 8.190 nan 0.000 0.426 131 L N 3.436 124.777 121.223 0.196 0.000 2.292 131 L HA 0.840 5.180 4.340 -0.000 0.000 0.284 131 L C 0.271 177.329 176.870 0.314 0.000 1.065 131 L CA -0.055 54.910 54.840 0.208 0.000 0.806 131 L CB 1.482 43.646 42.059 0.175 0.000 1.175 131 L HN 0.911 nan 8.230 nan 0.000 0.431 132 A N 2.677 125.629 122.820 0.220 0.000 2.479 132 A HA 0.476 4.796 4.320 -0.000 0.000 0.296 132 A C -1.422 176.112 177.584 -0.083 0.000 1.121 132 A CA -0.629 51.458 52.037 0.083 0.000 0.743 132 A CB 1.693 20.720 19.000 0.044 0.000 1.323 132 A HN 0.587 nan 8.150 nan 0.000 0.415 133 D N 1.035 121.187 120.400 -0.413 0.000 2.347 133 D HA 0.407 5.047 4.640 -0.000 0.000 0.235 133 D C -1.803 174.450 176.300 -0.079 0.000 1.149 133 D CA -1.851 52.023 54.000 -0.211 0.000 0.850 133 D CB 1.370 41.995 40.800 -0.291 0.000 1.061 133 D HN 0.055 nan 8.370 nan 0.000 0.487 134 P HA -0.139 nan 4.420 nan 0.000 0.218 134 P C 0.720 177.998 177.300 -0.036 0.000 1.146 134 P CA 0.900 63.993 63.100 -0.010 0.000 0.820 134 P CB 0.298 32.001 31.700 0.004 0.000 0.778 135 N N -2.361 116.316 118.700 -0.038 0.000 2.457 135 N HA -0.058 4.682 4.740 -0.000 0.000 0.180 135 N C 0.712 175.957 175.510 -0.443 0.000 1.050 135 N CA 0.983 53.917 53.050 -0.194 0.000 0.906 135 N CB -0.179 38.193 38.487 -0.193 0.000 0.968 135 N HN 0.347 nan 8.380 nan 0.000 0.445 136 Y N -0.490 119.750 120.300 -0.100 0.000 2.500 136 Y HA 0.298 4.848 4.550 -0.000 0.000 0.246 136 Y C 0.711 176.568 175.900 -0.071 0.000 1.146 136 Y CA -0.424 57.623 58.100 -0.089 0.000 1.230 136 Y CB 0.437 38.821 38.460 -0.126 0.000 1.214 136 Y HN -0.264 nan 8.280 nan 0.000 0.526 137 V N 0.736 120.660 119.914 0.017 0.000 3.003 137 V HA 0.534 4.654 4.120 -0.000 0.000 0.305 137 V C 0.660 176.767 176.094 0.022 0.000 1.078 137 V CA -0.229 62.086 62.300 0.025 0.000 1.083 137 V CB 1.006 32.838 31.823 0.014 0.000 1.039 137 V HN 0.334 nan 8.190 nan 0.000 0.481 138 G N 5.092 113.918 108.800 0.044 0.000 2.322 138 G HA2 0.517 4.476 3.960 -0.000 0.000 0.309 138 G HA3 0.517 4.476 3.960 -0.000 0.000 0.309 138 G C -0.777 174.138 174.900 0.025 0.000 1.121 138 G CA -0.581 44.541 45.100 0.035 0.000 0.886 138 G HN 0.574 nan 8.290 nan 0.000 0.447 139 I N 2.913 123.486 120.570 0.006 0.000 2.347 139 I HA 0.113 4.283 4.170 -0.000 0.000 0.294 139 I C 0.684 176.794 176.117 -0.011 0.000 1.090 139 I CA 0.081 61.381 61.300 -0.001 0.000 1.314 139 I CB 0.644 38.637 38.000 -0.012 0.000 1.423 139 I HN 0.234 nan 8.210 nan 0.000 0.503 140 L N 8.506 129.718 121.223 -0.019 0.000 2.436 140 L HA 0.378 4.718 4.340 -0.000 0.000 0.265 140 L C -1.779 175.047 176.870 -0.073 0.000 1.168 140 L CA -1.777 53.033 54.840 -0.050 0.000 0.815 140 L CB -0.020 41.987 42.059 -0.086 0.000 1.109 140 L HN 0.411 nan 8.230 nan 0.000 0.462 141 P HA 0.136 nan 4.420 nan 0.000 0.276 141 P C -0.398 176.833 177.300 -0.114 0.000 1.230 141 P CA -0.433 62.617 63.100 -0.083 0.000 0.776 141 P CB 1.127 32.782 31.700 -0.075 0.000 0.888 142 K N 1.977 122.320 120.400 -0.095 0.000 2.097 142 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 142 K C 1.542 178.077 176.600 -0.109 0.000 1.049 142 K CA 1.537 57.764 56.287 -0.100 0.000 0.933 142 K CB -0.235 32.228 32.500 -0.062 0.000 0.717 142 K HN 0.559 nan 8.250 nan 0.000 0.442 143 N N 0.601 119.246 118.700 -0.092 0.000 2.515 143 N HA -0.046 4.694 4.740 -0.000 0.000 0.191 143 N C -0.316 175.138 175.510 -0.094 0.000 1.182 143 N CA 0.338 53.339 53.050 -0.082 0.000 0.879 143 N CB 0.171 38.619 38.487 -0.065 0.000 0.984 143 N HN -0.114 nan 8.380 nan 0.000 0.453 144 V N 0.766 120.603 119.914 -0.128 0.000 2.540 144 V HA 0.245 4.365 4.120 -0.000 0.000 0.302 144 V C 0.075 176.047 176.094 -0.203 0.000 1.035 144 V CA -1.104 61.119 62.300 -0.129 0.000 0.873 144 V CB 2.036 33.796 31.823 -0.105 0.000 0.992 144 V HN 0.069 nan 8.190 nan 0.000 0.428 145 E N 2.772 122.880 120.200 -0.153 0.000 2.383 145 E HA 0.211 4.561 4.350 -0.000 0.000 0.264 145 E C 0.277 176.786 176.600 -0.151 0.000 1.050 145 E CA -0.153 56.142 56.400 -0.175 0.000 0.896 145 E CB 0.818 30.493 29.700 -0.042 0.000 0.982 145 E HN 0.582 nan 8.360 nan 0.000 0.424 146 F N 1.408 121.328 119.950 -0.051 0.000 2.087 146 F HA -0.329 4.198 4.527 0.000 0.000 0.299 146 F C 2.431 178.216 175.800 -0.026 0.000 1.100 146 F CA 1.595 59.559 58.000 -0.059 0.000 1.226 146 F CB -0.428 38.520 39.000 -0.086 0.000 0.983 146 F HN 0.604 nan 8.300 nan 0.000 0.479 147 A N -0.306 122.619 122.820 0.176 0.000 1.940 147 A HA -0.209 4.110 4.320 -0.000 0.000 0.219 147 A C 2.067 179.691 177.584 0.066 0.000 1.176 147 A CA 1.965 54.063 52.037 0.102 0.000 0.631 147 A CB -0.657 18.390 19.000 0.077 0.000 0.814 147 A HN 0.503 nan 8.150 nan 0.000 0.446 148 E N -0.433 119.791 120.200 0.041 0.000 2.051 148 E HA -0.109 4.241 4.350 -0.000 0.000 0.189 148 E C 1.714 178.330 176.600 0.026 0.000 0.979 148 E CA 1.303 57.716 56.400 0.021 0.000 0.803 148 E CB -0.315 29.381 29.700 -0.006 0.000 0.761 148 E HN 0.792 nan 8.360 nan 0.000 0.451 149 I N -0.047 120.532 120.570 0.015 0.000 3.111 149 I HA 0.059 4.229 4.170 -0.000 0.000 0.272 149 I C 2.166 178.322 176.117 0.066 0.000 1.268 149 I CA 0.497 61.813 61.300 0.026 0.000 1.467 149 I CB -0.670 37.325 38.000 -0.008 0.000 1.087 149 I HN -0.107 nan 8.210 nan 0.000 0.467 150 A N 2.081 124.952 122.820 0.085 0.000 1.884 150 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 150 A C 0.520 178.167 177.584 0.104 0.000 1.197 150 A CA 2.241 54.340 52.037 0.104 0.000 0.637 150 A CB -2.204 16.857 19.000 0.102 0.000 0.827 150 A HN 0.388 nan 8.150 nan 0.000 0.450 151 P HA -0.149 nan 4.420 nan 0.000 0.216 151 P C 1.067 178.436 177.300 0.115 0.000 1.150 151 P CA 1.035 64.201 63.100 0.111 0.000 0.843 151 P CB -0.148 31.620 31.700 0.113 0.000 0.787 152 I N -1.266 119.369 120.570 0.109 0.000 2.335 152 I HA -0.189 3.981 4.170 -0.000 0.000 0.251 152 I C 2.079 178.262 176.117 0.111 0.000 1.129 152 I CA 1.188 62.559 61.300 0.117 0.000 1.402 152 I CB -1.140 36.928 38.000 0.113 0.000 1.069 152 I HN -0.059 nan 8.210 nan 0.000 0.424 153 L N -1.105 120.192 121.223 0.122 0.000 2.349 153 L HA -0.264 4.076 4.340 -0.000 0.000 0.220 153 L C 2.043 179.025 176.870 0.187 0.000 1.130 153 L CA 1.540 56.468 54.840 0.147 0.000 0.791 153 L CB -0.971 41.183 42.059 0.159 0.000 0.918 153 L HN 0.527 nan 8.230 nan 0.000 0.444 154 C N -2.835 116.569 119.300 0.174 0.000 3.193 154 C HA 0.312 4.771 4.460 -0.000 0.000 0.411 154 C C 2.769 177.825 174.990 0.109 0.000 1.682 154 C CA 0.487 59.617 59.018 0.187 0.000 2.131 154 C CB -0.421 27.512 27.740 0.322 0.000 2.471 154 C HN 0.388 nan 8.230 nan 0.000 0.546 155 A N 0.910 123.799 122.820 0.115 0.000 1.940 155 A HA 0.097 4.417 4.320 -0.000 0.000 0.219 155 A C 2.157 179.765 177.584 0.039 0.000 1.176 155 A CA 2.703 54.790 52.037 0.083 0.000 0.631 155 A CB -1.382 17.687 19.000 0.114 0.000 0.814 155 A HN 0.891 nan 8.150 nan 0.000 0.446 156 G N -0.120 108.715 108.800 0.059 0.000 2.464 156 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.214 156 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.214 156 G C 1.639 176.429 174.900 -0.183 0.000 1.218 156 G CA 2.134 47.251 45.100 0.027 0.000 0.794 156 G HN 0.904 nan 8.290 nan 0.000 0.542 157 V N -0.907 118.971 119.914 -0.060 0.000 2.332 157 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 157 V C 2.698 178.756 176.094 -0.059 0.000 1.055 157 V CA 2.659 64.938 62.300 -0.035 0.000 1.038 157 V CB -1.598 30.250 31.823 0.041 0.000 0.651 157 V HN 0.289 nan 8.190 nan 0.000 0.450 158 T N 0.341 114.865 114.554 -0.050 0.000 2.652 158 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 158 T C 2.008 176.643 174.700 -0.109 0.000 1.039 158 T CA 2.036 64.096 62.100 -0.067 0.000 1.153 158 T CB -0.455 68.383 68.868 -0.050 0.000 0.863 158 T HN 0.314 nan 8.240 nan 0.000 0.428 159 V N 0.395 120.233 119.914 -0.127 0.000 2.343 159 V HA -0.146 3.974 4.120 -0.000 0.000 0.247 159 V C 2.062 178.013 176.094 -0.238 0.000 1.051 159 V CA 1.661 63.875 62.300 -0.145 0.000 1.036 159 V CB -0.570 31.194 31.823 -0.098 0.000 0.654 159 V HN 0.572 nan 8.190 nan 0.000 0.451 160 Y N 1.662 121.614 120.300 -0.580 0.000 2.145 160 Y HA -0.251 4.299 4.550 -0.000 0.000 0.286 160 Y C 2.464 178.162 175.900 -0.336 0.000 1.145 160 Y CA 2.446 60.141 58.100 -0.676 0.000 1.148 160 Y CB -0.391 37.471 38.460 -0.997 0.000 0.981 160 Y HN 0.212 nan 8.280 nan 0.000 0.507 161 K N 0.407 120.557 120.400 -0.418 0.000 2.097 161 K HA -0.013 4.307 4.320 -0.000 0.000 0.205 161 K C 2.305 178.746 176.600 -0.265 0.000 1.050 161 K CA 1.661 57.715 56.287 -0.389 0.000 0.938 161 K CB -1.140 31.241 32.500 -0.199 0.000 0.718 161 K HN 0.412 nan 8.250 nan 0.000 0.442 162 G N 0.768 109.453 108.800 -0.191 0.000 2.418 162 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 162 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 162 G C 1.537 176.360 174.900 -0.128 0.000 1.158 162 G CA 0.921 45.948 45.100 -0.122 0.000 0.771 162 G HN 0.308 nan 8.290 nan 0.000 0.545 163 L N -0.058 121.062 121.223 -0.172 0.000 2.083 163 L HA -0.049 4.291 4.340 -0.000 0.000 0.209 163 L C 2.976 179.745 176.870 -0.169 0.000 1.083 163 L CA 1.165 55.919 54.840 -0.143 0.000 0.752 163 L CB -0.229 41.748 42.059 -0.136 0.000 0.899 163 L HN 0.173 nan 8.230 nan 0.000 0.433 164 K N -0.550 119.681 120.400 -0.281 0.000 2.097 164 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 164 K C 2.095 178.619 176.600 -0.128 0.000 1.049 164 K CA 0.900 57.041 56.287 -0.244 0.000 0.933 164 K CB -0.092 32.187 32.500 -0.369 0.000 0.717 164 K HN 0.281 nan 8.250 nan 0.000 0.442 165 Q N 0.026 119.765 119.800 -0.103 0.000 2.291 165 Q HA -0.094 4.246 4.340 -0.000 0.000 0.205 165 Q C 2.015 177.997 176.000 -0.029 0.000 0.970 165 Q CA 1.635 57.419 55.803 -0.032 0.000 0.876 165 Q CB -0.293 28.441 28.738 -0.005 0.000 0.935 165 Q HN 0.511 nan 8.270 nan 0.000 0.455 166 T N -2.300 112.232 114.554 -0.037 0.000 3.023 166 T HA -0.027 4.323 4.350 -0.000 0.000 0.266 166 T C 0.781 175.471 174.700 -0.018 0.000 1.093 166 T CA 0.494 62.586 62.100 -0.013 0.000 1.129 166 T CB 0.052 68.922 68.868 0.004 0.000 0.899 166 T HN 0.178 nan 8.240 nan 0.000 0.491 167 N N 1.176 119.854 118.700 -0.036 0.000 2.741 167 N HA -0.133 4.607 4.740 -0.000 0.000 0.251 167 N C 0.091 175.590 175.510 -0.019 0.000 1.112 167 N CA 0.833 53.861 53.050 -0.037 0.000 0.750 167 N CB -1.704 36.753 38.487 -0.050 0.000 1.119 167 N HN 0.888 nan 8.380 nan 0.000 0.561 168 A N 0.657 123.473 122.820 -0.005 0.000 2.450 168 A HA 0.402 4.722 4.320 -0.000 0.000 0.255 168 A C 0.826 178.385 177.584 -0.042 0.000 1.096 168 A CA -0.007 52.033 52.037 0.005 0.000 0.778 168 A CB 0.501 19.527 19.000 0.043 0.000 1.031 168 A HN 0.263 nan 8.150 nan 0.000 0.494 169 R N 2.679 123.136 120.500 -0.072 0.000 2.549 169 R HA 0.440 4.780 4.340 -0.000 0.000 0.267 169 R C -2.494 173.739 176.300 -0.111 0.000 1.045 169 R CA -1.952 54.101 56.100 -0.078 0.000 1.115 169 R CB 0.322 30.579 30.300 -0.070 0.000 1.121 169 R HN 0.494 nan 8.270 nan 0.000 0.543 170 P HA -0.094 nan 4.420 nan 0.000 0.265 170 P C 0.506 177.711 177.300 -0.157 0.000 1.187 170 P CA 0.863 63.885 63.100 -0.130 0.000 0.766 170 P CB 0.542 32.189 31.700 -0.090 0.000 0.820 171 G N 1.215 109.873 108.800 -0.238 0.000 2.217 171 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.246 171 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.246 171 G C 0.190 175.013 174.900 -0.128 0.000 0.990 171 G CA -0.089 44.903 45.100 -0.182 0.000 0.627 171 G HN 0.593 nan 8.290 nan 0.000 0.522 172 Q N -1.407 118.261 119.800 -0.219 0.000 2.166 172 Q HA 0.609 4.949 4.340 -0.000 0.000 0.226 172 Q C -0.563 175.405 176.000 -0.053 0.000 0.989 172 Q CA -0.858 54.787 55.803 -0.264 0.000 0.966 172 Q CB 0.970 29.368 28.738 -0.566 0.000 1.173 172 Q HN 0.330 nan 8.270 nan 0.000 0.509 173 W N 0.239 121.689 121.300 0.251 0.000 2.570 173 W HA 0.567 5.227 4.660 -0.000 0.000 0.337 173 W C -0.899 175.739 176.519 0.198 0.000 1.067 173 W CA -0.457 57.053 57.345 0.274 0.000 1.229 173 W CB 1.372 31.001 29.460 0.281 0.000 1.355 173 W HN 0.201 nan 8.180 nan 0.000 0.555 174 V N 3.210 123.351 119.914 0.379 0.000 2.577 174 V HA 0.810 4.930 4.120 -0.000 0.000 0.303 174 V C -0.816 175.423 176.094 0.242 0.000 1.042 174 V CA -0.883 61.558 62.300 0.236 0.000 0.872 174 V CB 1.238 33.134 31.823 0.121 0.000 0.998 174 V HN 0.608 nan 8.190 nan 0.000 0.423 175 A N 7.720 130.644 122.820 0.173 0.000 2.260 175 A HA 0.770 5.090 4.320 -0.000 0.000 0.308 175 A C -0.416 177.223 177.584 0.092 0.000 1.254 175 A CA -0.430 51.686 52.037 0.132 0.000 0.874 175 A CB 0.257 19.303 19.000 0.076 0.000 1.153 175 A HN 0.832 nan 8.150 nan 0.000 0.527 176 I N 2.906 123.532 120.570 0.093 0.000 2.307 176 I HA 0.151 4.321 4.170 -0.000 0.000 0.287 176 I C 0.696 176.851 176.117 0.063 0.000 1.054 176 I CA -0.138 61.204 61.300 0.071 0.000 1.218 176 I CB 1.540 39.585 38.000 0.075 0.000 1.398 176 I HN 0.586 nan 8.210 nan 0.000 0.475 177 S N 5.818 121.547 115.700 0.049 0.000 2.405 177 S HA 0.577 5.047 4.470 -0.000 0.000 0.291 177 S C 0.314 174.944 174.600 0.050 0.000 1.137 177 S CA 0.092 58.320 58.200 0.046 0.000 1.061 177 S CB -0.036 63.186 63.200 0.038 0.000 1.001 177 S HN 1.027 nan 8.310 nan 0.000 0.507 178 G N 4.603 113.437 108.800 0.057 0.000 3.251 178 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.680 178 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.680 178 G C -0.726 174.219 174.900 0.075 0.000 1.129 178 G CA -0.649 44.488 45.100 0.061 0.000 0.994 178 G HN 0.739 nan 8.290 nan 0.000 0.450 179 I N 3.394 124.015 120.570 0.085 0.000 2.541 179 I HA 0.485 4.655 4.170 -0.000 0.000 0.295 179 I C 1.373 177.565 176.117 0.126 0.000 1.137 179 I CA 0.719 62.086 61.300 0.111 0.000 1.256 179 I CB 0.489 38.552 38.000 0.106 0.000 1.648 179 I HN 0.672 nan 8.210 nan 0.000 0.570 180 G N 0.775 109.656 108.800 0.135 0.000 3.271 180 G HA2 0.426 4.386 3.960 -0.000 0.000 0.174 180 G HA3 0.426 4.386 3.960 -0.000 0.000 0.174 180 G C 1.160 176.194 174.900 0.224 0.000 1.385 180 G CA 0.171 45.349 45.100 0.131 0.000 0.979 180 G HN 0.351 nan 8.290 nan 0.000 0.610 181 G N -0.144 108.771 108.800 0.192 0.000 2.491 181 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.218 181 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.218 181 G C 1.682 176.761 174.900 0.297 0.000 1.180 181 G CA 1.282 46.531 45.100 0.248 0.000 0.774 181 G HN 0.268 nan 8.290 nan 0.000 0.562 182 L N 1.095 122.427 121.223 0.181 0.000 2.162 182 L HA 0.256 4.596 4.340 -0.000 0.000 0.205 182 L C 3.099 180.021 176.870 0.087 0.000 1.086 182 L CA 1.424 56.328 54.840 0.105 0.000 0.778 182 L CB -0.988 41.108 42.059 0.063 0.000 0.928 182 L HN 0.245 nan 8.230 nan 0.000 0.446 183 G N -0.435 108.440 108.800 0.125 0.000 2.446 183 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.217 183 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.217 183 G C 1.537 176.509 174.900 0.119 0.000 1.168 183 G CA 1.165 46.332 45.100 0.111 0.000 0.771 183 G HN 0.617 nan 8.290 nan 0.000 0.551 184 H N -0.155 118.951 119.070 0.061 0.000 2.495 184 H HA 0.098 4.654 4.556 -0.000 0.000 0.287 184 H C 2.246 177.609 175.328 0.059 0.000 1.033 184 H CA 1.259 57.340 56.048 0.054 0.000 1.307 184 H CB -0.641 29.147 29.762 0.043 0.000 1.401 184 H HN 0.238 nan 8.280 nan 0.000 0.555 185 V N 0.926 120.511 119.914 -0.548 0.000 3.052 185 V HA 0.218 4.338 4.120 -0.000 0.000 0.254 185 V C 2.540 178.647 176.094 0.022 0.000 1.100 185 V CA 1.117 63.210 62.300 -0.345 0.000 1.112 185 V CB -0.729 30.934 31.823 -0.266 0.000 0.738 185 V HN 0.565 nan 8.190 nan 0.000 0.469 186 A N -0.284 122.556 122.820 0.034 0.000 2.014 186 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 186 A C 2.220 179.851 177.584 0.077 0.000 1.163 186 A CA 1.788 53.878 52.037 0.089 0.000 0.652 186 A CB -0.498 18.528 19.000 0.043 0.000 0.808 186 A HN 0.430 nan 8.150 nan 0.000 0.449 187 V N 0.021 119.960 119.914 0.042 0.000 2.515 187 V HA -0.291 3.829 4.120 -0.000 0.000 0.250 187 V C 2.557 178.652 176.094 0.002 0.000 1.058 187 V CA 2.175 64.495 62.300 0.034 0.000 1.064 187 V CB -0.822 31.028 31.823 0.045 0.000 0.675 187 V HN 0.652 nan 8.190 nan 0.000 0.461 188 Q N -1.440 118.339 119.800 -0.036 0.000 2.096 188 Q HA -0.140 4.200 4.340 -0.000 0.000 0.197 188 Q C 2.193 178.098 176.000 -0.158 0.000 0.964 188 Q CA 1.695 57.429 55.803 -0.115 0.000 0.838 188 Q CB -0.221 28.400 28.738 -0.195 0.000 0.906 188 Q HN 0.674 nan 8.270 nan 0.000 0.444 189 Y N 0.666 120.894 120.300 -0.120 0.000 2.163 189 Y HA -0.222 4.328 4.550 0.000 0.000 0.288 189 Y C 2.528 178.346 175.900 -0.136 0.000 1.136 189 Y CA 1.096 59.080 58.100 -0.193 0.000 1.147 189 Y CB -0.360 37.990 38.460 -0.183 0.000 0.987 189 Y HN 0.144 nan 8.280 nan 0.000 0.509 190 A N 0.002 122.863 122.820 0.068 0.000 1.908 190 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 190 A C 2.134 179.698 177.584 -0.035 0.000 1.181 190 A CA 1.964 54.008 52.037 0.010 0.000 0.627 190 A CB -0.549 18.459 19.000 0.014 0.000 0.818 190 A HN 0.274 nan 8.150 nan 0.000 0.445 191 R N -0.180 120.296 120.500 -0.040 0.000 2.070 191 R HA -0.017 4.323 4.340 -0.000 0.000 0.233 191 R C 2.253 178.525 176.300 -0.047 0.000 1.137 191 R CA 1.718 57.779 56.100 -0.064 0.000 0.945 191 R CB -1.053 29.215 30.300 -0.053 0.000 0.845 191 R HN 0.457 nan 8.270 nan 0.000 0.430 192 A N -0.641 122.171 122.820 -0.014 0.000 2.216 192 A HA -0.049 4.271 4.320 -0.000 0.000 0.214 192 A C 1.524 179.189 177.584 0.134 0.000 1.160 192 A CA 1.061 53.145 52.037 0.078 0.000 0.725 192 A CB -0.386 18.715 19.000 0.169 0.000 0.784 192 A HN 0.293 nan 8.150 nan 0.000 0.472 193 M N -1.140 118.492 119.600 0.055 0.000 2.475 193 M HA 0.236 4.716 4.480 -0.000 0.000 0.261 193 M C 1.146 177.432 176.300 -0.023 0.000 1.177 193 M CA 0.628 55.963 55.300 0.058 0.000 0.979 193 M CB 0.459 33.082 32.600 0.039 0.000 1.482 193 M HN 0.514 nan 8.290 nan 0.000 0.484 194 G N 1.400 110.158 108.800 -0.069 0.000 2.153 194 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.252 194 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.252 194 G C -0.111 174.622 174.900 -0.279 0.000 0.994 194 G CA -0.031 44.976 45.100 -0.156 0.000 0.698 194 G HN 0.440 nan 8.290 nan 0.000 0.521 195 L N 0.798 121.869 121.223 -0.252 0.000 2.343 195 L HA 0.505 4.844 4.340 -0.000 0.000 0.275 195 L C 0.583 177.185 176.870 -0.446 0.000 1.056 195 L CA -1.279 53.374 54.840 -0.313 0.000 0.804 195 L CB 0.970 42.945 42.059 -0.140 0.000 1.203 195 L HN 0.096 nan 8.230 nan 0.000 0.440 196 H N 1.996 120.769 119.070 -0.494 0.000 2.580 196 H HA 0.301 4.857 4.556 -0.000 0.000 0.322 196 H C -0.564 174.456 175.328 -0.513 0.000 1.082 196 H CA -0.292 55.245 56.048 -0.852 0.000 1.383 196 H CB 1.806 30.347 29.762 -2.035 0.000 1.450 196 H HN 0.179 nan 8.280 nan 0.000 0.505 197 V N 2.332 122.174 119.914 -0.119 0.000 2.435 197 V HA 0.478 4.598 4.120 -0.000 0.000 0.290 197 V C 0.247 176.572 176.094 0.385 0.000 1.030 197 V CA -0.861 61.529 62.300 0.150 0.000 0.881 197 V CB 1.499 33.370 31.823 0.081 0.000 0.983 197 V HN 0.893 nan 8.190 nan 0.000 0.445 198 A N 3.950 127.023 122.820 0.421 0.000 2.291 198 A HA 0.857 5.177 4.320 -0.000 0.000 0.311 198 A C 0.051 177.743 177.584 0.179 0.000 1.224 198 A CA -0.388 51.843 52.037 0.323 0.000 0.821 198 A CB 0.913 20.058 19.000 0.241 0.000 1.172 198 A HN 1.215 nan 8.150 nan 0.000 0.494 199 A N 2.825 125.729 122.820 0.139 0.000 2.274 199 A HA 0.718 5.038 4.320 -0.000 0.000 0.309 199 A C -0.642 176.988 177.584 0.076 0.000 1.226 199 A CA -0.245 51.852 52.037 0.101 0.000 0.853 199 A CB -0.010 19.048 19.000 0.096 0.000 1.146 199 A HN 0.675 nan 8.150 nan 0.000 0.518 200 I N 2.367 122.976 120.570 0.066 0.000 2.465 200 I HA 0.543 4.713 4.170 -0.000 0.000 0.291 200 I C -0.008 176.141 176.117 0.052 0.000 1.014 200 I CA 0.102 61.433 61.300 0.051 0.000 1.093 200 I CB 1.912 39.936 38.000 0.040 0.000 1.267 200 I HN 0.749 nan 8.210 nan 0.000 0.431 201 D N 3.681 124.110 120.400 0.048 0.000 2.838 201 D HA 0.445 5.085 4.640 -0.000 0.000 0.334 201 D C -0.539 175.787 176.300 0.043 0.000 1.315 201 D CA -0.313 53.716 54.000 0.049 0.000 0.917 201 D CB 1.891 42.724 40.800 0.054 0.000 1.435 201 D HN 0.455 nan 8.370 nan 0.000 0.517 202 I N -1.416 119.180 120.570 0.043 0.000 3.966 202 I HA 0.468 4.637 4.170 -0.000 0.000 0.324 202 I C -0.481 175.657 176.117 0.036 0.000 1.517 202 I CA -0.284 61.040 61.300 0.039 0.000 1.117 202 I CB 0.791 38.815 38.000 0.041 0.000 1.190 202 I HN -0.048 nan 8.210 nan 0.000 0.466 203 D N 1.087 121.509 120.400 0.037 0.000 2.736 203 D HA 0.182 4.822 4.640 -0.000 0.000 0.243 203 D C 0.363 176.683 176.300 0.034 0.000 1.304 203 D CA -0.267 53.754 54.000 0.034 0.000 0.934 203 D CB 1.841 42.663 40.800 0.036 0.000 1.382 203 D HN -0.006 nan 8.370 nan 0.000 0.571 204 D N 2.512 122.930 120.400 0.030 0.000 2.178 204 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 204 D C 1.707 178.027 176.300 0.032 0.000 0.980 204 D CA 1.129 55.147 54.000 0.030 0.000 0.842 204 D CB 0.210 41.025 40.800 0.026 0.000 0.948 204 D HN 0.546 nan 8.370 nan 0.000 0.472 205 A N 1.333 124.171 122.820 0.030 0.000 1.877 205 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 205 A C 2.124 179.729 177.584 0.036 0.000 1.186 205 A CA 1.471 53.526 52.037 0.030 0.000 0.620 205 A CB -0.349 18.666 19.000 0.026 0.000 0.822 205 A HN 0.139 nan 8.150 nan 0.000 0.443 206 K N -0.976 119.447 120.400 0.039 0.000 2.097 206 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 206 K C 1.707 178.340 176.600 0.056 0.000 1.050 206 K CA 1.060 57.375 56.287 0.047 0.000 0.938 206 K CB -0.261 32.269 32.500 0.050 0.000 0.718 206 K HN 0.284 nan 8.250 nan 0.000 0.442 207 L N 1.281 122.535 121.223 0.051 0.000 2.141 207 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 207 L C 2.262 179.164 176.870 0.053 0.000 1.094 207 L CA 1.668 56.541 54.840 0.054 0.000 0.763 207 L CB -0.517 41.571 42.059 0.048 0.000 0.908 207 L HN 0.128 nan 8.230 nan 0.000 0.437 208 E N -0.373 119.855 120.200 0.046 0.000 2.072 208 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 208 E C 2.111 178.740 176.600 0.048 0.000 0.985 208 E CA 1.107 57.533 56.400 0.043 0.000 0.801 208 E CB -0.455 29.267 29.700 0.036 0.000 0.750 208 E HN 0.276 nan 8.360 nan 0.000 0.452 209 L N 0.347 121.601 121.223 0.052 0.000 2.083 209 L HA -0.038 4.302 4.340 -0.000 0.000 0.209 209 L C 2.180 179.093 176.870 0.072 0.000 1.083 209 L CA 2.251 57.127 54.840 0.060 0.000 0.752 209 L CB -1.050 41.045 42.059 0.059 0.000 0.899 209 L HN 0.161 nan 8.230 nan 0.000 0.433 210 A N -0.331 122.535 122.820 0.076 0.000 1.908 210 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 210 A C 2.459 180.084 177.584 0.069 0.000 1.181 210 A CA 1.989 54.074 52.037 0.080 0.000 0.627 210 A CB -0.579 18.471 19.000 0.083 0.000 0.818 210 A HN 0.523 nan 8.150 nan 0.000 0.445 211 R N -0.430 120.107 120.500 0.063 0.000 2.092 211 R HA -0.073 4.267 4.340 -0.000 0.000 0.231 211 R C 2.144 178.472 176.300 0.047 0.000 1.119 211 R CA 1.497 57.631 56.100 0.057 0.000 0.970 211 R CB -0.226 30.106 30.300 0.053 0.000 0.864 211 R HN 0.522 nan 8.270 nan 0.000 0.440 212 K N 0.490 120.917 120.400 0.045 0.000 2.147 212 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 212 K C 1.790 178.410 176.600 0.033 0.000 1.049 212 K CA 1.010 57.319 56.287 0.037 0.000 0.936 212 K CB 0.001 32.524 32.500 0.038 0.000 0.722 212 K HN 0.191 nan 8.250 nan 0.000 0.446 213 L N -0.841 120.406 121.223 0.041 0.000 2.554 213 L HA 0.086 4.426 4.340 -0.000 0.000 0.226 213 L C 1.303 178.184 176.870 0.017 0.000 1.137 213 L CA 0.542 55.400 54.840 0.030 0.000 0.863 213 L CB 0.203 42.289 42.059 0.045 0.000 0.985 213 L HN 0.479 nan 8.230 nan 0.000 0.451 214 G N -0.658 108.157 108.800 0.026 0.000 2.318 214 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.172 214 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.172 214 G C 0.373 175.295 174.900 0.036 0.000 1.002 214 G CA -0.235 44.876 45.100 0.019 0.000 0.697 214 G HN 0.337 nan 8.290 nan 0.000 0.483 215 A N 1.045 123.901 122.820 0.059 0.000 2.520 215 A HA 0.601 4.921 4.320 -0.000 0.000 0.245 215 A C 1.510 179.162 177.584 0.113 0.000 1.072 215 A CA 1.331 53.425 52.037 0.095 0.000 0.761 215 A CB 0.356 19.419 19.000 0.106 0.000 1.004 215 A HN 1.505 nan 8.150 nan 0.000 0.499 216 S N 1.493 117.291 115.700 0.164 0.000 2.524 216 S HA 0.323 4.793 4.470 -0.000 0.000 0.215 216 S C 0.034 174.771 174.600 0.228 0.000 0.986 216 S CA 0.003 58.312 58.200 0.182 0.000 0.911 216 S CB -0.151 63.157 63.200 0.180 0.000 0.805 216 S HN 0.795 nan 8.310 nan 0.000 0.501 217 L N 1.394 122.775 121.223 0.262 0.000 2.410 217 L HA 0.722 5.062 4.340 -0.000 0.000 0.270 217 L C -1.182 175.764 176.870 0.126 0.000 0.983 217 L CA 0.087 55.032 54.840 0.175 0.000 0.822 217 L CB 2.018 44.164 42.059 0.145 0.000 1.285 217 L HN 0.015 nan 8.230 nan 0.000 0.409 218 T N 3.874 118.474 114.554 0.077 0.000 2.876 218 T HA 0.833 5.183 4.350 -0.000 0.000 0.289 218 T C -1.446 173.277 174.700 0.039 0.000 1.014 218 T CA -0.387 61.750 62.100 0.063 0.000 0.986 218 T CB 1.720 70.624 68.868 0.060 0.000 1.021 218 T HN 0.389 nan 8.240 nan 0.000 0.458 219 V N 3.990 123.926 119.914 0.037 0.000 2.655 219 V HA 0.454 4.574 4.120 -0.000 0.000 0.301 219 V C -0.501 175.609 176.094 0.027 0.000 1.082 219 V CA -1.161 61.153 62.300 0.023 0.000 0.899 219 V CB 2.027 33.857 31.823 0.012 0.000 1.014 219 V HN 0.802 nan 8.190 nan 0.000 0.429 220 N N 3.088 121.802 118.700 0.024 0.000 2.420 220 N HA 0.327 5.067 4.740 -0.000 0.000 0.249 220 N C 0.970 176.493 175.510 0.022 0.000 1.033 220 N CA 0.297 53.363 53.050 0.026 0.000 0.944 220 N CB 2.096 40.598 38.487 0.024 0.000 1.113 220 N HN 0.851 nan 8.380 nan 0.000 0.502 221 A N 4.237 127.073 122.820 0.025 0.000 2.125 221 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 221 A C 2.051 179.648 177.584 0.022 0.000 1.156 221 A CA 1.058 53.109 52.037 0.023 0.000 0.671 221 A CB -0.062 18.955 19.000 0.029 0.000 0.794 221 A HN 0.748 nan 8.150 nan 0.000 0.459 222 R N -1.279 119.235 120.500 0.023 0.000 2.210 222 R HA 0.060 4.400 4.340 -0.000 0.000 0.203 222 R C 2.001 178.311 176.300 0.017 0.000 1.010 222 R CA 0.912 57.025 56.100 0.022 0.000 1.008 222 R CB 0.015 30.329 30.300 0.024 0.000 0.923 222 R HN 0.665 nan 8.270 nan 0.000 0.469 223 Q N -0.339 119.471 119.800 0.016 0.000 2.349 223 Q HA 0.015 4.355 4.340 -0.000 0.000 0.209 223 Q C -0.307 175.698 176.000 0.009 0.000 0.920 223 Q CA 0.582 56.392 55.803 0.012 0.000 0.901 223 Q CB 0.808 29.554 28.738 0.013 0.000 1.021 223 Q HN 0.318 nan 8.270 nan 0.000 0.519 224 E N -0.098 120.107 120.200 0.008 0.000 2.412 224 E HA 0.245 4.595 4.350 -0.000 0.000 0.279 224 E C -1.581 175.020 176.600 0.001 0.000 0.984 224 E CA -0.902 55.500 56.400 0.003 0.000 0.788 224 E CB 0.985 30.685 29.700 -0.001 0.000 1.277 224 E HN -0.233 nan 8.360 nan 0.000 0.455 225 D N 2.008 122.406 120.400 -0.003 0.000 2.346 225 D HA 0.141 4.781 4.640 -0.000 0.000 0.260 225 D C -1.647 174.645 176.300 -0.013 0.000 1.252 225 D CA -2.108 51.888 54.000 -0.006 0.000 0.895 225 D CB 1.326 42.120 40.800 -0.009 0.000 1.097 225 D HN 0.164 nan 8.370 nan 0.000 0.489 226 P HA -0.165 nan 4.420 nan 0.000 0.215 226 P C 1.557 178.837 177.300 -0.033 0.000 1.157 226 P CA 0.485 63.575 63.100 -0.017 0.000 0.868 226 P CB 0.228 31.924 31.700 -0.007 0.000 0.788 227 V N 1.448 121.343 119.914 -0.032 0.000 2.231 227 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 227 V C 2.462 178.526 176.094 -0.049 0.000 1.054 227 V CA 2.556 64.830 62.300 -0.043 0.000 1.015 227 V CB -1.619 30.182 31.823 -0.037 0.000 0.638 227 V HN 0.331 nan 8.190 nan 0.000 0.444 228 E N 0.883 121.059 120.200 -0.041 0.000 2.285 228 E HA -0.045 4.305 4.350 -0.000 0.000 0.194 228 E C 2.089 178.656 176.600 -0.055 0.000 0.997 228 E CA 1.075 57.448 56.400 -0.045 0.000 0.845 228 E CB -0.318 29.362 29.700 -0.033 0.000 0.782 228 E HN 0.525 nan 8.360 nan 0.000 0.491 229 A N 1.993 124.781 122.820 -0.053 0.000 1.873 229 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 229 A C 2.245 179.770 177.584 -0.097 0.000 1.186 229 A CA 1.068 53.068 52.037 -0.062 0.000 0.616 229 A CB -0.345 18.627 19.000 -0.047 0.000 0.823 229 A HN 0.193 nan 8.150 nan 0.000 0.442 230 I N 0.016 120.524 120.570 -0.104 0.000 2.202 230 I HA -0.184 3.986 4.170 -0.000 0.000 0.242 230 I C 2.554 178.570 176.117 -0.169 0.000 1.091 230 I CA 1.205 62.414 61.300 -0.153 0.000 1.368 230 I CB -1.477 36.451 38.000 -0.120 0.000 1.058 230 I HN 0.366 nan 8.210 nan 0.000 0.410 231 Q N 0.108 119.834 119.800 -0.123 0.000 2.124 231 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 231 Q C 2.332 178.264 176.000 -0.114 0.000 0.977 231 Q CA 1.249 56.983 55.803 -0.115 0.000 0.850 231 Q CB -0.405 28.284 28.738 -0.083 0.000 0.901 231 Q HN 0.516 nan 8.270 nan 0.000 0.429 232 R N 0.499 120.937 120.500 -0.102 0.000 2.062 232 R HA -0.100 4.240 4.340 -0.000 0.000 0.226 232 R C 1.081 177.313 176.300 -0.113 0.000 1.125 232 R CA 1.311 57.358 56.100 -0.090 0.000 0.966 232 R CB 0.201 30.460 30.300 -0.068 0.000 0.861 232 R HN 0.093 nan 8.270 nan 0.000 0.433 233 D N 0.407 120.719 120.400 -0.146 0.000 2.194 233 D HA -0.064 4.576 4.640 -0.000 0.000 0.204 233 D C 1.672 177.809 176.300 -0.272 0.000 0.964 233 D CA 1.449 55.341 54.000 -0.180 0.000 0.846 233 D CB 0.245 40.934 40.800 -0.184 0.000 0.962 233 D HN 0.555 nan 8.370 nan 0.000 0.490 234 I N -5.658 114.699 120.570 -0.355 0.000 4.442 234 I HA 0.404 4.574 4.170 -0.000 0.000 0.331 234 I C 1.094 177.024 176.117 -0.312 0.000 1.364 234 I CA 0.255 61.265 61.300 -0.483 0.000 1.207 234 I CB 0.968 38.332 38.000 -1.061 0.000 1.298 234 I HN -0.008 nan 8.210 nan 0.000 0.463 235 G N 1.571 110.237 108.800 -0.223 0.000 2.143 235 G HA2 0.047 4.007 3.960 -0.000 0.000 0.249 235 G HA3 0.047 4.007 3.960 -0.000 0.000 0.249 235 G C 0.686 175.481 174.900 -0.176 0.000 0.981 235 G CA 0.078 45.080 45.100 -0.162 0.000 0.665 235 G HN 1.738 nan 8.290 nan 0.000 0.528 236 G N -1.579 107.098 108.800 -0.206 0.000 2.770 236 G HA2 0.538 4.498 3.960 -0.000 0.000 0.686 236 G HA3 0.538 4.498 3.960 -0.000 0.000 0.686 236 G C -0.040 174.731 174.900 -0.214 0.000 1.180 236 G CA 0.725 45.717 45.100 -0.181 0.000 0.767 236 G HN 2.180 nan 8.290 nan 0.000 0.646 237 A N 2.108 124.854 122.820 -0.124 0.000 2.331 237 A HA 0.714 5.034 4.320 -0.000 0.000 0.283 237 A C 1.202 178.771 177.584 -0.026 0.000 1.142 237 A CA 0.155 52.192 52.037 0.000 0.000 0.812 237 A CB 0.268 19.327 19.000 0.099 0.000 1.074 237 A HN 0.899 nan 8.150 nan 0.000 0.497 238 H N 2.059 121.210 119.070 0.135 0.000 2.387 238 H HA -0.046 4.510 4.556 -0.000 0.000 0.299 238 H C 1.158 176.526 175.328 0.068 0.000 1.090 238 H CA 1.446 57.551 56.048 0.095 0.000 1.332 238 H CB 0.278 30.106 29.762 0.110 0.000 1.386 238 H HN 0.683 nan 8.280 nan 0.000 0.516 239 G N 0.000 108.919 108.800 0.198 0.000 2.563 239 G HA2 0.487 4.447 3.960 -0.000 0.000 0.302 239 G HA3 0.487 4.447 3.960 -0.000 0.000 0.302 239 G C -1.382 173.572 174.900 0.090 0.000 1.301 239 G CA -0.354 44.814 45.100 0.112 0.000 0.965 239 G HN 0.038 nan 8.290 nan 0.000 0.480 240 V N 1.509 121.454 119.914 0.052 0.000 2.623 240 V HA 0.494 4.614 4.120 -0.000 0.000 0.304 240 V C -0.982 175.127 176.094 0.025 0.000 1.054 240 V CA -0.738 61.584 62.300 0.038 0.000 0.882 240 V CB 1.686 33.515 31.823 0.010 0.000 1.002 240 V HN 0.702 nan 8.190 nan 0.000 0.424 241 L N 6.435 127.675 121.223 0.027 0.000 2.294 241 L HA 0.641 4.981 4.340 -0.000 0.000 0.283 241 L C -0.415 176.465 176.870 0.017 0.000 1.015 241 L CA -0.048 54.800 54.840 0.013 0.000 0.831 241 L CB 1.651 43.715 42.059 0.009 0.000 1.217 241 L HN 0.484 nan 8.230 nan 0.000 0.420 242 V N 5.233 125.154 119.914 0.011 0.000 2.339 242 V HA 0.269 4.389 4.120 -0.000 0.000 0.261 242 V C 0.970 177.065 176.094 0.002 0.000 1.058 242 V CA -0.091 62.219 62.300 0.017 0.000 0.897 242 V CB 0.349 32.194 31.823 0.037 0.000 1.052 242 V HN 0.930 nan 8.190 nan 0.000 0.480 243 T N 2.811 117.372 114.554 0.012 0.000 3.031 243 T HA 0.182 4.532 4.350 -0.000 0.000 0.254 243 T C 1.277 175.978 174.700 0.002 0.000 1.060 243 T CA 0.727 62.831 62.100 0.006 0.000 1.135 243 T CB 0.202 69.088 68.868 0.029 0.000 0.896 243 T HN 0.786 nan 8.240 nan 0.000 0.472 244 A N 1.247 124.080 122.820 0.022 0.000 2.586 244 A HA 0.164 4.484 4.320 -0.000 0.000 0.231 244 A C 1.235 178.830 177.584 0.018 0.000 1.055 244 A CA 0.081 52.137 52.037 0.030 0.000 0.756 244 A CB 0.115 19.150 19.000 0.057 0.000 0.988 244 A HN 0.272 nan 8.150 nan 0.000 0.509 245 V N 2.320 122.246 119.914 0.020 0.000 3.621 245 V HA 0.045 4.165 4.120 -0.000 0.000 0.285 245 V C 1.364 177.530 176.094 0.120 0.000 1.346 245 V CA 0.843 63.166 62.300 0.038 0.000 1.104 245 V CB -1.022 30.790 31.823 -0.019 0.000 0.913 245 V HN 0.883 nan 8.190 nan 0.000 0.432 246 S N 1.638 117.413 115.700 0.125 0.000 2.612 246 S HA 0.057 4.527 4.470 -0.000 0.000 0.253 246 S C 1.235 175.993 174.600 0.263 0.000 1.346 246 S CA 0.651 58.946 58.200 0.158 0.000 0.976 246 S CB 0.640 63.916 63.200 0.127 0.000 0.949 246 S HN 0.580 nan 8.310 nan 0.000 0.584 247 N N 0.262 119.099 118.700 0.227 0.000 2.499 247 N HA 0.048 4.788 4.740 -0.000 0.000 0.182 247 N C 1.781 177.466 175.510 0.291 0.000 1.034 247 N CA 0.840 54.046 53.050 0.260 0.000 0.882 247 N CB -0.248 38.268 38.487 0.048 0.000 1.125 247 N HN 0.561 nan 8.380 nan 0.000 0.436 248 S N 0.321 116.134 115.700 0.188 0.000 2.436 248 S HA 0.202 4.672 4.470 -0.000 0.000 0.228 248 S C 2.054 176.752 174.600 0.164 0.000 1.014 248 S CA 0.427 58.722 58.200 0.157 0.000 0.950 248 S CB -0.350 62.906 63.200 0.093 0.000 0.784 248 S HN 0.306 nan 8.310 nan 0.000 0.504 249 A N 1.858 124.781 122.820 0.172 0.000 1.908 249 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 249 A C 1.907 179.576 177.584 0.141 0.000 1.181 249 A CA 1.667 53.783 52.037 0.131 0.000 0.627 249 A CB -1.214 17.858 19.000 0.120 0.000 0.818 249 A HN 0.603 nan 8.150 nan 0.000 0.445 250 F N 1.191 121.184 119.950 0.073 0.000 2.069 250 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 250 F C 2.304 178.135 175.800 0.051 0.000 1.113 250 F CA 1.788 59.804 58.000 0.026 0.000 1.214 250 F CB -0.852 38.150 39.000 0.003 0.000 0.978 250 F HN 0.182 nan 8.300 nan 0.000 0.474 251 G N -0.647 108.138 108.800 -0.024 0.000 2.422 251 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 251 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 251 G C 1.472 176.281 174.900 -0.151 0.000 1.146 251 G CA 0.774 45.785 45.100 -0.149 0.000 0.769 251 G HN 0.508 nan 8.290 nan 0.000 0.547 252 Q N 0.062 119.820 119.800 -0.069 0.000 2.230 252 Q HA 0.139 4.479 4.340 -0.000 0.000 0.202 252 Q C 2.964 178.909 176.000 -0.092 0.000 0.963 252 Q CA 0.823 56.591 55.803 -0.057 0.000 0.866 252 Q CB -0.150 28.581 28.738 -0.011 0.000 0.931 252 Q HN 0.480 nan 8.270 nan 0.000 0.452 253 A N 1.318 124.061 122.820 -0.127 0.000 1.877 253 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 253 A C 2.009 179.490 177.584 -0.171 0.000 1.186 253 A CA 1.039 53.000 52.037 -0.126 0.000 0.620 253 A CB -0.445 18.484 19.000 -0.119 0.000 0.822 253 A HN 0.228 nan 8.150 nan 0.000 0.443 254 I N 0.087 120.483 120.570 -0.290 0.000 2.208 254 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 254 I C 2.629 178.657 176.117 -0.148 0.000 1.097 254 I CA 1.728 62.877 61.300 -0.252 0.000 1.363 254 I CB -1.918 35.877 38.000 -0.342 0.000 1.051 254 I HN 0.373 nan 8.210 nan 0.000 0.413 255 G N -0.075 108.648 108.800 -0.128 0.000 2.484 255 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 255 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 255 G C 1.677 176.531 174.900 -0.076 0.000 1.130 255 G CA 0.114 45.163 45.100 -0.085 0.000 0.784 255 G HN 0.280 nan 8.290 nan 0.000 0.543 256 M N 0.691 120.244 119.600 -0.078 0.000 2.558 256 M HA 0.263 4.743 4.480 -0.000 0.000 0.255 256 M C 1.402 177.658 176.300 -0.074 0.000 1.113 256 M CA -0.170 55.087 55.300 -0.071 0.000 1.097 256 M CB 0.298 32.865 32.600 -0.054 0.000 1.426 256 M HN 0.198 nan 8.290 nan 0.000 0.488 257 A N 1.521 124.297 122.820 -0.073 0.000 2.388 257 A HA 0.310 4.630 4.320 -0.000 0.000 0.257 257 A C 0.290 177.824 177.584 -0.083 0.000 1.095 257 A CA -0.320 51.678 52.037 -0.066 0.000 0.791 257 A CB 0.238 19.205 19.000 -0.055 0.000 1.029 257 A HN 0.472 nan 8.150 nan 0.000 0.489 258 R N 1.557 121.995 120.500 -0.104 0.000 2.637 258 R HA 0.225 4.565 4.340 -0.000 0.000 0.269 258 R C -0.145 176.104 176.300 -0.084 0.000 1.089 258 R CA -0.481 55.538 56.100 -0.136 0.000 1.177 258 R CB 0.418 30.561 30.300 -0.261 0.000 1.091 258 R HN 0.808 nan 8.270 nan 0.000 0.540 259 R N 0.945 121.400 120.500 -0.076 0.000 2.522 259 R HA 0.043 4.383 4.340 -0.000 0.000 0.284 259 R C 0.741 177.034 176.300 -0.013 0.000 1.032 259 R CA 1.158 57.229 56.100 -0.048 0.000 1.049 259 R CB 0.350 30.622 30.300 -0.047 0.000 0.956 259 R HN 1.027 nan 8.270 nan 0.000 0.422 260 G N 1.823 110.632 108.800 0.016 0.000 2.162 260 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 260 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 260 G C 0.519 175.497 174.900 0.130 0.000 0.976 260 G CA 0.065 45.218 45.100 0.089 0.000 0.655 260 G HN 0.889 nan 8.290 nan 0.000 0.533 261 G N -1.259 107.588 108.800 0.079 0.000 2.580 261 G HA2 0.596 4.556 3.960 -0.000 0.000 0.278 261 G HA3 0.596 4.556 3.960 -0.000 0.000 0.278 261 G C -0.209 174.764 174.900 0.121 0.000 1.212 261 G CA 0.578 45.726 45.100 0.080 0.000 0.939 261 G HN 0.651 nan 8.290 nan 0.000 0.513 262 T N 0.236 114.841 114.554 0.086 0.000 2.841 262 T HA 0.424 4.774 4.350 -0.000 0.000 0.285 262 T C -0.575 174.155 174.700 0.049 0.000 0.991 262 T CA -0.085 62.066 62.100 0.085 0.000 0.966 262 T CB 1.382 70.275 68.868 0.042 0.000 0.962 262 T HN 0.261 nan 8.240 nan 0.000 0.438 263 I N 3.072 123.667 120.570 0.040 0.000 2.307 263 I HA 0.511 4.681 4.170 -0.000 0.000 0.289 263 I C 0.482 176.616 176.117 0.028 0.000 1.021 263 I CA -0.376 60.935 61.300 0.018 0.000 1.224 263 I CB 1.007 38.997 38.000 -0.016 0.000 1.376 263 I HN 0.719 nan 8.210 nan 0.000 0.470 264 A N 7.890 130.720 122.820 0.016 0.000 2.269 264 A HA 0.712 5.032 4.320 -0.000 0.000 0.302 264 A C -0.304 177.277 177.584 -0.004 0.000 1.266 264 A CA -0.490 51.549 52.037 0.003 0.000 0.894 264 A CB 0.090 19.082 19.000 -0.012 0.000 1.147 264 A HN 0.682 nan 8.150 nan 0.000 0.537 265 L N 3.590 124.804 121.223 -0.014 0.000 2.276 265 L HA 0.376 4.716 4.340 -0.000 0.000 0.286 265 L C 0.719 177.545 176.870 -0.074 0.000 1.061 265 L CA -0.368 54.447 54.840 -0.041 0.000 0.807 265 L CB 1.348 43.368 42.059 -0.066 0.000 1.177 265 L HN 0.539 nan 8.230 nan 0.000 0.429 266 V N 1.949 121.817 119.914 -0.078 0.000 3.371 266 V HA 0.224 4.344 4.120 -0.000 0.000 0.246 266 V C 1.224 177.253 176.094 -0.109 0.000 1.303 266 V CA 0.530 62.775 62.300 -0.092 0.000 1.156 266 V CB 1.160 32.943 31.823 -0.067 0.000 0.929 266 V HN 0.863 nan 8.190 nan 0.000 0.459 267 G N 0.263 109.006 108.800 -0.095 0.000 2.491 267 G HA2 0.351 4.311 3.960 -0.000 0.000 0.238 267 G HA3 0.351 4.311 3.960 -0.000 0.000 0.238 267 G C -0.256 174.556 174.900 -0.146 0.000 1.277 267 G CA -0.115 44.928 45.100 -0.096 0.000 0.851 267 G HN 0.341 nan 8.290 nan 0.000 0.573 268 L N 3.567 124.720 121.223 -0.117 0.000 3.030 268 L HA 0.240 4.580 4.340 -0.000 0.000 0.252 268 L C -1.659 175.154 176.870 -0.095 0.000 1.316 268 L CA -1.303 53.428 54.840 -0.183 0.000 0.975 268 L CB 0.886 42.791 42.059 -0.257 0.000 1.357 268 L HN 0.409 nan 8.230 nan 0.000 0.534 269 P HA 0.236 nan 4.420 nan 0.000 0.272 269 P C -2.545 174.842 177.300 0.146 0.000 1.223 269 P CA -0.874 62.300 63.100 0.124 0.000 0.784 269 P CB 0.231 32.065 31.700 0.222 0.000 0.923 270 P HA 0.403 nan 4.420 nan 0.000 0.282 270 P C 0.060 177.471 177.300 0.184 0.000 1.259 270 P CA 0.250 63.450 63.100 0.167 0.000 0.826 270 P CB 0.863 32.663 31.700 0.167 0.000 1.064 271 G N 1.324 110.194 108.800 0.116 0.000 2.746 271 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.685 271 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.685 271 G C -1.270 173.705 174.900 0.124 0.000 1.350 271 G CA -0.762 44.369 45.100 0.052 0.000 0.837 271 G HN 0.567 nan 8.290 nan 0.000 0.564 272 D N -0.286 120.128 120.400 0.024 0.000 2.302 272 D HA 0.613 5.253 4.640 -0.000 0.000 0.248 272 D C -0.039 176.271 176.300 0.015 0.000 1.094 272 D CA 0.395 54.439 54.000 0.074 0.000 0.897 272 D CB 0.597 41.404 40.800 0.013 0.000 1.200 272 D HN 0.269 nan 8.370 nan 0.000 0.429 273 F N 2.264 122.106 119.950 -0.179 0.000 2.449 273 F HA 0.304 4.831 4.527 -0.000 0.000 0.342 273 F C -1.671 174.140 175.800 0.019 0.000 1.127 273 F CA -2.418 55.492 58.000 -0.151 0.000 0.975 273 F CB 1.257 39.939 39.000 -0.530 0.000 1.146 273 F HN 0.024 nan 8.300 nan 0.000 0.444 274 P HA 0.136 nan 4.420 nan 0.000 0.267 274 P C -0.741 176.735 177.300 0.294 0.000 1.205 274 P CA -0.048 63.161 63.100 0.180 0.000 0.765 274 P CB 0.784 32.543 31.700 0.099 0.000 0.828 275 T N 4.041 118.739 114.554 0.239 0.000 2.848 275 T HA 0.399 4.749 4.350 -0.000 0.000 0.285 275 T C -2.537 172.231 174.700 0.112 0.000 0.995 275 T CA -1.540 60.692 62.100 0.220 0.000 0.970 275 T CB 0.835 69.871 68.868 0.279 0.000 0.976 275 T HN 0.236 nan 8.240 nan 0.000 0.441 276 P HA 0.229 nan 4.420 nan 0.000 0.259 276 P C 0.689 178.033 177.300 0.074 0.000 1.211 276 P CA -0.081 63.060 63.100 0.068 0.000 0.810 276 P CB 0.099 31.829 31.700 0.050 0.000 0.815 277 I N 1.844 122.467 120.570 0.089 0.000 2.127 277 I HA -0.278 3.892 4.170 -0.000 0.000 0.241 277 I C 1.967 178.151 176.117 0.112 0.000 1.075 277 I CA 1.382 62.733 61.300 0.084 0.000 1.334 277 I CB -0.399 37.652 38.000 0.085 0.000 1.040 277 I HN 0.249 nan 8.210 nan 0.000 0.405 278 F N 2.044 121.984 119.950 -0.015 0.000 2.095 278 F HA -0.301 4.226 4.527 -0.000 0.000 0.298 278 F C 2.294 178.078 175.800 -0.027 0.000 1.104 278 F CA 1.900 59.888 58.000 -0.020 0.000 1.232 278 F CB -0.387 38.603 39.000 -0.016 0.000 0.987 278 F HN 0.136 nan 8.300 nan 0.000 0.475 279 D N -0.353 120.090 120.400 0.072 0.000 2.097 279 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 279 D C 2.529 178.770 176.300 -0.098 0.000 0.984 279 D CA 1.640 55.616 54.000 -0.040 0.000 0.826 279 D CB -0.507 40.300 40.800 0.011 0.000 0.973 279 D HN 0.222 nan 8.370 nan 0.000 0.460 280 V N 0.966 120.840 119.914 -0.067 0.000 2.358 280 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 280 V C 2.640 178.659 176.094 -0.126 0.000 1.047 280 V CA 0.989 63.236 62.300 -0.088 0.000 1.035 280 V CB -0.339 31.451 31.823 -0.055 0.000 0.658 280 V HN 0.024 nan 8.190 nan 0.000 0.452 281 V N -0.526 119.315 119.914 -0.123 0.000 2.229 281 V HA -0.195 3.925 4.120 -0.000 0.000 0.243 281 V C 2.301 178.281 176.094 -0.190 0.000 1.042 281 V CA 1.763 63.979 62.300 -0.140 0.000 1.000 281 V CB -0.578 31.182 31.823 -0.105 0.000 0.637 281 V HN 0.384 nan 8.190 nan 0.000 0.446 282 L N -0.279 120.767 121.223 -0.295 0.000 2.191 282 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 282 L C 2.142 178.876 176.870 -0.226 0.000 1.103 282 L CA 1.805 56.446 54.840 -0.331 0.000 0.769 282 L CB -0.628 41.059 42.059 -0.621 0.000 0.908 282 L HN 0.273 nan 8.230 nan 0.000 0.438 283 K N -0.753 119.533 120.400 -0.191 0.000 2.374 283 K HA 0.253 4.573 4.320 -0.000 0.000 0.196 283 K C 0.961 177.498 176.600 -0.105 0.000 1.023 283 K CA 0.510 56.719 56.287 -0.130 0.000 1.103 283 K CB 0.210 32.642 32.500 -0.112 0.000 0.848 283 K HN 0.268 nan 8.250 nan 0.000 0.528 284 G N 2.629 111.351 108.800 -0.131 0.000 2.366 284 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.299 284 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.299 284 G C -0.034 174.757 174.900 -0.183 0.000 1.020 284 G CA 0.107 45.118 45.100 -0.148 0.000 1.026 284 G HN 0.180 nan 8.290 nan 0.000 0.512 285 L N -0.430 120.682 121.223 -0.184 0.000 2.395 285 L HA 0.543 4.883 4.340 -0.000 0.000 0.269 285 L C 0.650 177.356 176.870 -0.273 0.000 1.133 285 L CA -0.685 54.077 54.840 -0.130 0.000 0.812 285 L CB 0.769 42.775 42.059 -0.088 0.000 1.125 285 L HN 0.285 nan 8.230 nan 0.000 0.452 286 H N 1.918 120.975 119.070 -0.022 0.000 2.538 286 H HA 0.565 5.121 4.556 -0.000 0.000 0.353 286 H C -0.745 174.577 175.328 -0.011 0.000 1.109 286 H CA -0.385 55.654 56.048 -0.015 0.000 1.192 286 H CB 1.798 31.553 29.762 -0.012 0.000 1.555 286 H HN 0.359 nan 8.280 nan 0.000 0.518 287 I N 2.150 122.775 120.570 0.092 0.000 2.389 287 I HA 0.559 4.729 4.170 -0.000 0.000 0.288 287 I C -0.406 175.742 176.117 0.052 0.000 0.999 287 I CA -0.758 60.583 61.300 0.069 0.000 1.129 287 I CB 1.479 39.525 38.000 0.076 0.000 1.288 287 I HN 0.609 nan 8.210 nan 0.000 0.444 288 A N 4.781 127.622 122.820 0.035 0.000 2.319 288 A HA 0.772 5.092 4.320 -0.000 0.000 0.310 288 A C 0.046 177.621 177.584 -0.016 0.000 1.152 288 A CA -0.572 51.469 52.037 0.007 0.000 0.783 288 A CB 1.133 20.140 19.000 0.012 0.000 1.184 288 A HN 0.799 nan 8.150 nan 0.000 0.474 289 G N 0.799 109.573 108.800 -0.043 0.000 2.353 289 G HA2 0.478 4.438 3.960 -0.000 0.000 0.284 289 G HA3 0.478 4.438 3.960 -0.000 0.000 0.284 289 G C -0.207 174.668 174.900 -0.042 0.000 1.172 289 G CA -0.025 45.035 45.100 -0.066 0.000 0.854 289 G HN 0.832 nan 8.290 nan 0.000 0.485 290 S N 1.095 116.768 115.700 -0.045 0.000 2.605 290 S HA 0.553 5.023 4.470 -0.000 0.000 0.308 290 S C -0.554 174.020 174.600 -0.044 0.000 1.113 290 S CA -0.709 57.485 58.200 -0.010 0.000 1.049 290 S CB 0.412 63.603 63.200 -0.015 0.000 1.001 290 S HN 0.493 nan 8.310 nan 0.000 0.480 291 I N 5.146 125.710 120.570 -0.011 0.000 2.354 291 I HA 0.491 4.661 4.170 -0.000 0.000 0.292 291 I C 1.143 177.256 176.117 -0.007 0.000 0.989 291 I CA -0.863 60.412 61.300 -0.043 0.000 1.188 291 I CB 0.472 38.465 38.000 -0.012 0.000 1.342 291 I HN 0.583 nan 8.210 nan 0.000 0.457 292 V N 3.020 122.902 119.914 -0.053 0.000 0.694 292 V HA -0.218 3.902 4.120 -0.000 0.000 0.092 292 V C 0.580 176.679 176.094 0.009 0.000 0.776 292 V CA 1.069 63.365 62.300 -0.007 0.000 3.097 292 V CB -1.931 29.947 31.823 0.091 0.000 0.188 292 V HN 1.610 nan 8.190 nan 0.000 0.080 293 G N -2.426 106.401 108.800 0.044 0.000 2.682 293 G HA2 0.602 4.562 3.960 -0.000 0.000 0.290 293 G HA3 0.602 4.562 3.960 -0.000 0.000 0.290 293 G C -0.886 174.021 174.900 0.013 0.000 1.425 293 G CA 0.153 45.255 45.100 0.003 0.000 0.807 293 G HN 1.141 nan 8.290 nan 0.000 0.482 294 T N -0.983 113.540 114.554 -0.051 0.000 2.881 294 T HA 0.309 4.659 4.350 -0.000 0.000 0.278 294 T C 1.829 176.527 174.700 -0.003 0.000 0.982 294 T CA -0.382 61.689 62.100 -0.048 0.000 0.989 294 T CB 0.951 69.713 68.868 -0.176 0.000 1.058 294 T HN 0.437 nan 8.240 nan 0.000 0.529 295 R N 0.806 121.307 120.500 0.002 0.000 2.120 295 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 295 R C 2.459 178.748 176.300 -0.019 0.000 1.123 295 R CA 1.427 57.520 56.100 -0.012 0.000 0.975 295 R CB -0.428 29.825 30.300 -0.078 0.000 0.866 295 R HN 0.640 nan 8.270 nan 0.000 0.446 296 A N 1.304 124.103 122.820 -0.034 0.000 1.898 296 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 296 A C 1.558 179.159 177.584 0.030 0.000 1.181 296 A CA 1.596 53.621 52.037 -0.019 0.000 0.620 296 A CB -0.304 18.668 19.000 -0.046 0.000 0.819 296 A HN 0.162 nan 8.150 nan 0.000 0.442 297 D N -0.273 120.143 120.400 0.027 0.000 2.117 297 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 297 D C 1.873 178.256 176.300 0.140 0.000 0.987 297 D CA 1.419 55.495 54.000 0.127 0.000 0.829 297 D CB -0.420 40.401 40.800 0.036 0.000 0.961 297 D HN 0.343 nan 8.370 nan 0.000 0.460 298 L N 1.228 122.493 121.223 0.070 0.000 2.017 298 L HA -0.186 4.153 4.340 -0.000 0.000 0.208 298 L C 2.078 178.970 176.870 0.036 0.000 1.073 298 L CA 1.732 56.606 54.840 0.056 0.000 0.745 298 L CB -0.678 41.415 42.059 0.057 0.000 0.894 298 L HN -0.116 nan 8.230 nan 0.000 0.432 299 Q N -0.079 119.736 119.800 0.025 0.000 2.124 299 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 299 Q C 2.208 178.214 176.000 0.009 0.000 0.977 299 Q CA 1.863 57.671 55.803 0.009 0.000 0.850 299 Q CB -0.271 28.464 28.738 -0.005 0.000 0.901 299 Q HN 0.675 nan 8.270 nan 0.000 0.429 300 E N 0.427 120.646 120.200 0.032 0.000 2.077 300 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 300 E C 1.904 178.477 176.600 -0.044 0.000 0.989 300 E CA 0.993 57.414 56.400 0.035 0.000 0.800 300 E CB -0.075 29.738 29.700 0.187 0.000 0.746 300 E HN 0.338 nan 8.360 nan 0.000 0.452 301 A N 0.899 123.599 122.820 -0.200 0.000 1.930 301 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 301 A C 2.144 179.796 177.584 0.113 0.000 1.175 301 A CA 0.938 52.851 52.037 -0.207 0.000 0.627 301 A CB -0.519 18.363 19.000 -0.198 0.000 0.815 301 A HN 0.138 nan 8.150 nan 0.000 0.443 302 L N -0.522 120.735 121.223 0.057 0.000 2.093 302 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 302 L C 1.950 178.836 176.870 0.026 0.000 1.085 302 L CA 1.257 56.126 54.840 0.048 0.000 0.755 302 L CB -0.579 41.491 42.059 0.018 0.000 0.904 302 L HN 0.285 nan 8.230 nan 0.000 0.435 303 D N -0.151 120.249 120.400 0.000 0.000 2.149 303 D HA -0.186 4.454 4.640 -0.000 0.000 0.198 303 D C 2.043 178.258 176.300 -0.142 0.000 0.990 303 D CA 1.374 55.317 54.000 -0.096 0.000 0.839 303 D CB -0.191 40.506 40.800 -0.172 0.000 0.948 303 D HN 0.201 nan 8.370 nan 0.000 0.460 304 F N 1.179 121.052 119.950 -0.129 0.000 2.186 304 F HA -0.070 4.457 4.527 -0.000 0.000 0.299 304 F C 2.451 178.139 175.800 -0.187 0.000 1.090 304 F CA 0.928 58.825 58.000 -0.172 0.000 1.307 304 F CB -0.426 38.430 39.000 -0.241 0.000 1.019 304 F HN -0.075 nan 8.300 nan 0.000 0.489 305 A N 0.122 122.964 122.820 0.035 0.000 1.898 305 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 305 A C 2.562 180.116 177.584 -0.050 0.000 1.181 305 A CA 1.595 53.614 52.037 -0.029 0.000 0.620 305 A CB -1.572 17.426 19.000 -0.002 0.000 0.819 305 A HN 0.380 nan 8.150 nan 0.000 0.442 306 G N -0.500 108.267 108.800 -0.055 0.000 2.450 306 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.220 306 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.220 306 G C 1.258 176.107 174.900 -0.086 0.000 1.130 306 G CA 0.952 46.008 45.100 -0.074 0.000 0.760 306 G HN 0.477 nan 8.290 nan 0.000 0.557 307 E N 0.284 120.419 120.200 -0.107 0.000 2.482 307 E HA 0.085 4.435 4.350 -0.000 0.000 0.196 307 E C 1.962 178.510 176.600 -0.086 0.000 1.047 307 E CA 0.608 56.939 56.400 -0.116 0.000 0.869 307 E CB -0.224 29.371 29.700 -0.175 0.000 0.836 307 E HN 0.460 nan 8.360 nan 0.000 0.520 308 G N 1.317 110.072 108.800 -0.075 0.000 2.143 308 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.248 308 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.248 308 G C 0.885 175.745 174.900 -0.067 0.000 0.991 308 G CA 0.574 45.635 45.100 -0.065 0.000 0.689 308 G HN 0.342 nan 8.290 nan 0.000 0.522 309 L N -0.903 120.280 121.223 -0.068 0.000 2.509 309 L HA 0.300 4.640 4.340 -0.000 0.000 0.222 309 L C 0.576 177.364 176.870 -0.137 0.000 1.123 309 L CA 0.416 55.220 54.840 -0.060 0.000 0.856 309 L CB 0.272 42.346 42.059 0.024 0.000 0.985 309 L HN 0.152 nan 8.230 nan 0.000 0.456 310 V N 0.026 119.831 119.914 -0.182 0.000 2.569 310 V HA 0.348 4.468 4.120 -0.000 0.000 0.301 310 V C -0.783 175.216 176.094 -0.158 0.000 1.044 310 V CA -0.711 61.421 62.300 -0.280 0.000 0.874 310 V CB 1.985 33.436 31.823 -0.620 0.000 1.002 310 V HN -0.006 nan 8.190 nan 0.000 0.424 311 K N 3.333 123.665 120.400 -0.114 0.000 2.535 311 K HA 0.784 5.104 4.320 -0.000 0.000 0.253 311 K C -0.083 176.504 176.600 -0.023 0.000 0.953 311 K CA -0.061 56.194 56.287 -0.054 0.000 0.863 311 K CB 1.899 34.378 32.500 -0.034 0.000 1.111 311 K HN 0.903 nan 8.250 nan 0.000 0.431 312 A N 2.076 124.900 122.820 0.007 0.000 2.407 312 A HA 0.257 4.577 4.320 -0.000 0.000 0.248 312 A C -0.177 177.501 177.584 0.157 0.000 1.082 312 A CA -0.009 52.090 52.037 0.103 0.000 0.785 312 A CB 0.201 19.265 19.000 0.106 0.000 1.020 312 A HN 0.636 nan 8.150 nan 0.000 0.489 313 T N 4.473 119.226 114.554 0.333 0.000 3.162 313 T HA 0.372 4.721 4.350 -0.000 0.000 0.316 313 T C 0.396 174.976 174.700 -0.200 0.000 1.182 313 T CA -0.132 61.959 62.100 -0.014 0.000 1.015 313 T CB -0.868 67.923 68.868 -0.128 0.000 1.089 313 T HN 0.514 nan 8.240 nan 0.000 0.646 314 I N 0.326 120.792 120.570 -0.174 0.000 2.499 314 I HA 0.529 4.699 4.170 -0.000 0.000 0.296 314 I C -0.491 175.442 176.117 -0.307 0.000 0.992 314 I CA -0.698 60.494 61.300 -0.181 0.000 1.297 314 I CB 0.958 38.939 38.000 -0.032 0.000 1.410 314 I HN 0.366 nan 8.210 nan 0.000 0.507 315 H N 5.010 124.085 119.070 0.010 0.000 2.658 315 H HA 0.477 5.032 4.556 -0.000 0.000 0.337 315 H C -2.435 172.893 175.328 -0.001 0.000 1.009 315 H CA -1.671 54.377 56.048 -0.000 0.000 1.231 315 H CB 1.975 31.730 29.762 -0.011 0.000 1.508 315 H HN 0.477 nan 8.280 nan 0.000 0.517 316 P HA 0.199 nan 4.420 nan 0.000 0.268 316 P C 0.151 177.471 177.300 0.033 0.000 1.208 316 P CA -0.067 63.068 63.100 0.058 0.000 0.777 316 P CB 1.211 32.939 31.700 0.047 0.000 0.875 317 G N 0.823 109.625 108.800 0.003 0.000 2.720 317 G HA2 0.426 4.386 3.960 -0.000 0.000 0.295 317 G HA3 0.426 4.386 3.960 -0.000 0.000 0.295 317 G C -1.440 173.433 174.900 -0.045 0.000 1.437 317 G CA -0.731 44.354 45.100 -0.025 0.000 0.886 317 G HN 0.325 nan 8.290 nan 0.000 0.509 318 K N 0.836 121.204 120.400 -0.052 0.000 2.110 318 K HA 0.299 4.619 4.320 -0.000 0.000 0.263 318 K C 0.911 177.458 176.600 -0.088 0.000 0.975 318 K CA -0.880 55.373 56.287 -0.058 0.000 0.895 318 K CB 2.481 34.956 32.500 -0.041 0.000 1.060 318 K HN 0.278 nan 8.250 nan 0.000 0.448 319 L N 3.081 124.249 121.223 -0.093 0.000 2.079 319 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 319 L C 1.554 178.363 176.870 -0.101 0.000 1.081 319 L CA 2.060 56.826 54.840 -0.123 0.000 0.752 319 L CB -0.516 41.491 42.059 -0.088 0.000 0.896 319 L HN 0.765 nan 8.230 nan 0.000 0.433 320 D N -1.883 118.478 120.400 -0.065 0.000 2.224 320 D HA -0.174 4.466 4.640 -0.000 0.000 0.205 320 D C 0.968 177.236 176.300 -0.052 0.000 0.965 320 D CA 0.904 54.874 54.000 -0.049 0.000 0.852 320 D CB -0.519 40.262 40.800 -0.032 0.000 0.947 320 D HN 0.410 nan 8.370 nan 0.000 0.494 321 D N 0.485 120.850 120.400 -0.058 0.000 2.338 321 D HA -0.009 4.631 4.640 -0.000 0.000 0.239 321 D C 1.892 178.152 176.300 -0.067 0.000 1.095 321 D CA -0.185 53.783 54.000 -0.054 0.000 0.888 321 D CB 0.194 40.965 40.800 -0.048 0.000 0.899 321 D HN 0.171 nan 8.370 nan 0.000 0.525 322 I N 1.765 122.280 120.570 -0.091 0.000 2.194 322 I HA -0.311 3.859 4.170 -0.000 0.000 0.246 322 I C 1.694 177.773 176.117 -0.063 0.000 1.093 322 I CA 1.477 62.708 61.300 -0.116 0.000 1.355 322 I CB -0.184 37.719 38.000 -0.162 0.000 1.046 322 I HN -0.042 nan 8.210 nan 0.000 0.413 323 N N 0.102 118.777 118.700 -0.041 0.000 2.166 323 N HA -0.260 4.480 4.740 -0.000 0.000 0.186 323 N C 1.857 177.350 175.510 -0.029 0.000 1.019 323 N CA 1.544 54.578 53.050 -0.026 0.000 0.856 323 N CB -0.348 38.127 38.487 -0.020 0.000 0.993 323 N HN 0.620 nan 8.380 nan 0.000 0.426 324 Q N 0.842 120.622 119.800 -0.033 0.000 2.084 324 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 324 Q C 2.152 178.132 176.000 -0.033 0.000 0.978 324 Q CA 0.924 56.709 55.803 -0.031 0.000 0.844 324 Q CB 0.028 28.747 28.738 -0.031 0.000 0.898 324 Q HN 0.346 nan 8.270 nan 0.000 0.426 325 I N 0.585 121.131 120.570 -0.040 0.000 2.179 325 I HA -0.334 3.836 4.170 -0.000 0.000 0.242 325 I C 2.273 178.369 176.117 -0.034 0.000 1.088 325 I CA 1.042 62.319 61.300 -0.039 0.000 1.357 325 I CB -0.323 37.644 38.000 -0.055 0.000 1.051 325 I HN 0.274 nan 8.210 nan 0.000 0.409 326 L N 0.330 121.532 121.223 -0.035 0.000 2.017 326 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 326 L C 2.181 179.016 176.870 -0.058 0.000 1.073 326 L CA 1.347 56.161 54.840 -0.044 0.000 0.745 326 L CB -0.776 41.267 42.059 -0.027 0.000 0.894 326 L HN 0.302 nan 8.230 nan 0.000 0.432 327 D N -0.531 119.845 120.400 -0.041 0.000 2.218 327 D HA -0.229 4.411 4.640 -0.000 0.000 0.204 327 D C 2.099 178.382 176.300 -0.030 0.000 0.976 327 D CA 1.004 54.983 54.000 -0.034 0.000 0.853 327 D CB -0.040 40.745 40.800 -0.024 0.000 0.939 327 D HN 0.446 nan 8.370 nan 0.000 0.481 328 Q N -0.244 119.539 119.800 -0.028 0.000 2.172 328 Q HA -0.022 4.318 4.340 -0.000 0.000 0.200 328 Q C 2.075 178.067 176.000 -0.014 0.000 0.964 328 Q CA 0.523 56.315 55.803 -0.019 0.000 0.855 328 Q CB 0.089 28.816 28.738 -0.019 0.000 0.918 328 Q HN 0.208 nan 8.270 nan 0.000 0.444 329 M N 0.219 119.799 119.600 -0.033 0.000 2.334 329 M HA -0.073 4.407 4.480 -0.000 0.000 0.266 329 M C 1.984 178.254 176.300 -0.051 0.000 1.082 329 M CA 1.049 56.327 55.300 -0.037 0.000 1.141 329 M CB 0.102 32.650 32.600 -0.087 0.000 1.380 329 M HN 0.086 nan 8.290 nan 0.000 0.440 330 R N -0.044 120.408 120.500 -0.081 0.000 2.148 330 R HA 0.044 4.384 4.340 -0.000 0.000 0.227 330 R C 1.562 177.867 176.300 0.009 0.000 1.103 330 R CA 1.358 57.423 56.100 -0.057 0.000 0.983 330 R CB -0.639 29.620 30.300 -0.067 0.000 0.874 330 R HN 0.342 nan 8.270 nan 0.000 0.451 331 A N 0.809 123.633 122.820 0.007 0.000 2.238 331 A HA 0.314 4.634 4.320 -0.000 0.000 0.210 331 A C 1.483 179.087 177.584 0.034 0.000 1.179 331 A CA 0.322 52.370 52.037 0.019 0.000 0.827 331 A CB -0.153 18.852 19.000 0.008 0.000 0.856 331 A HN 0.573 nan 8.150 nan 0.000 0.488 332 G N -0.244 108.583 108.800 0.045 0.000 2.221 332 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.265 332 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.265 332 G C 0.285 175.209 174.900 0.041 0.000 1.041 332 G CA 0.572 45.707 45.100 0.060 0.000 0.807 332 G HN 0.639 nan 8.290 nan 0.000 0.502 333 Q N -0.898 118.917 119.800 0.025 0.000 2.222 333 Q HA 0.402 4.742 4.340 -0.000 0.000 0.206 333 Q C 0.873 176.880 176.000 0.011 0.000 0.877 333 Q CA 0.049 55.860 55.803 0.013 0.000 0.958 333 Q CB 0.674 29.412 28.738 0.001 0.000 1.075 333 Q HN 0.697 nan 8.270 nan 0.000 0.483 334 I N 1.214 121.800 120.570 0.028 0.000 2.359 334 I HA 0.150 4.320 4.170 -0.000 0.000 0.294 334 I C 0.312 176.458 176.117 0.048 0.000 0.987 334 I CA -0.511 60.813 61.300 0.040 0.000 1.225 334 I CB 1.368 39.400 38.000 0.052 0.000 1.366 334 I HN 0.023 nan 8.210 nan 0.000 0.466 335 E N 6.295 126.543 120.200 0.079 0.000 2.079 335 E HA 0.443 4.793 4.350 -0.000 0.000 0.252 335 E C 0.195 176.818 176.600 0.039 0.000 0.992 335 E CA 0.083 56.528 56.400 0.074 0.000 0.829 335 E CB 0.537 30.305 29.700 0.112 0.000 1.158 335 E HN 0.926 nan 8.360 nan 0.000 0.435 336 G N 3.737 112.446 108.800 -0.152 0.000 2.594 336 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 336 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 336 G C -0.813 173.985 174.900 -0.170 0.000 1.163 336 G CA -0.410 44.428 45.100 -0.436 0.000 1.074 336 G HN 0.484 nan 8.290 nan 0.000 0.589 337 R N -0.030 120.415 120.500 -0.093 0.000 2.561 337 R HA 0.762 5.102 4.340 -0.000 0.000 0.297 337 R C -0.531 175.794 176.300 0.042 0.000 0.969 337 R CA -0.808 55.320 56.100 0.046 0.000 0.879 337 R CB 0.987 31.365 30.300 0.129 0.000 1.178 337 R HN 0.558 nan 8.270 nan 0.000 0.445 338 I N 4.821 125.431 120.570 0.068 0.000 2.297 338 I HA 0.280 4.450 4.170 -0.000 0.000 0.291 338 I C -0.508 175.636 176.117 0.045 0.000 1.033 338 I CA -0.835 60.504 61.300 0.065 0.000 1.253 338 I CB 1.456 39.486 38.000 0.050 0.000 1.396 338 I HN 0.220 nan 8.210 nan 0.000 0.476 339 V N 7.684 127.623 119.914 0.041 0.000 2.370 339 V HA 0.333 4.453 4.120 -0.000 0.000 0.283 339 V C 0.273 176.371 176.094 0.007 0.000 1.023 339 V CA -0.690 61.630 62.300 0.033 0.000 0.857 339 V CB 1.566 33.416 31.823 0.046 0.000 0.985 339 V HN 0.485 nan 8.190 nan 0.000 0.443 340 L N 4.753 125.961 121.223 -0.024 0.000 2.367 340 L HA 0.359 4.699 4.340 -0.000 0.000 0.275 340 L C 0.563 177.413 176.870 -0.033 0.000 1.129 340 L CA -0.164 54.641 54.840 -0.057 0.000 0.839 340 L CB 0.382 42.363 42.059 -0.130 0.000 1.133 340 L HN 0.570 nan 8.230 nan 0.000 0.453 341 E N 4.342 124.525 120.200 -0.028 0.000 2.313 341 E HA 0.626 4.976 4.350 -0.000 0.000 0.272 341 E C -0.442 176.137 176.600 -0.036 0.000 1.038 341 E CA -0.138 56.251 56.400 -0.018 0.000 0.863 341 E CB 2.346 32.043 29.700 -0.004 0.000 1.060 341 E HN 0.518 nan 8.360 nan 0.000 0.402 342 M N 0.000 119.574 119.600 -0.043 0.000 2.572 342 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 342 M CA 0.000 55.266 55.300 -0.056 0.000 0.988 342 M CB 0.000 32.551 32.600 -0.081 0.000 1.302 342 M HN 0.000 nan 8.290 nan 0.000 0.411