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 1vl0_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXKILITGAN GQLGREIQKQ LKGKNVEVIP TDVQDLDITN VLAVNKFFNE DATA SEQUENCE KKPNVVINCA AHTAVDKCEE QYDLAYKINA IGPKNLAAAA YSVGAEIVQI DATA SEQUENCE STDYVFDGEA KEPITEFDEV NPQSAYGKTK LEGENFVKAL NPKYYIVRTA DATA SEQUENCE WLYGDGNNFV KTXINLGKTH DELKVVHDQV GTPTSTVDLA RVVLKVIDEK DATA SEQUENCE NYGTFHCTCK GICSWYDFAV EIFRLTGIDV KVTPCTTEEF PRPAKRPKYS DATA SEQUENCE VLRNYXLELT TGDITREWKE SLKEYIDLLQ 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.330 175.328 0.003 0.000 0.993 0 H CA 0.000 56.048 56.048 0.000 0.000 1.023 0 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 3 I N 5.178 125.776 120.570 0.048 0.000 2.382 3 I HA 0.226 4.399 4.170 0.005 0.000 0.285 3 I C -0.384 175.754 176.117 0.036 0.000 1.007 3 I CA -1.086 60.239 61.300 0.041 0.000 1.142 3 I CB 1.307 39.328 38.000 0.036 0.000 1.289 3 I HN 0.397 nan 8.210 nan 0.000 0.453 4 L N 8.767 130.006 121.223 0.027 0.000 2.319 4 L HA 0.499 4.842 4.340 0.005 0.000 0.280 4 L C -0.600 176.288 176.870 0.030 0.000 1.099 4 L CA 0.350 55.201 54.840 0.019 0.000 0.828 4 L CB 0.535 42.565 42.059 -0.048 0.000 1.150 4 L HN 0.388 nan 8.230 nan 0.000 0.442 5 I N 4.546 125.129 120.570 0.022 0.000 2.362 5 I HA 0.359 4.532 4.170 0.005 0.000 0.289 5 I C 0.052 176.171 176.117 0.003 0.000 0.994 5 I CA -0.519 60.795 61.300 0.023 0.000 1.158 5 I CB 1.748 39.761 38.000 0.022 0.000 1.315 5 I HN 0.696 nan 8.210 nan 0.000 0.451 6 T N 1.207 115.768 114.554 0.012 0.000 2.902 6 T HA 0.574 4.927 4.350 0.005 0.000 0.283 6 T C 0.852 175.559 174.700 0.011 0.000 1.009 6 T CA -0.167 61.929 62.100 -0.006 0.000 1.051 6 T CB 1.650 70.519 68.868 0.001 0.000 0.999 6 T HN 1.055 nan 8.240 nan 0.000 0.474 7 G N 0.843 109.644 108.800 0.002 0.000 2.246 7 G HA2 -0.071 3.893 3.960 0.005 0.000 0.273 7 G HA3 -0.071 3.893 3.960 0.005 0.000 0.273 7 G C 0.872 175.781 174.900 0.015 0.000 1.055 7 G CA 0.030 45.137 45.100 0.012 0.000 0.851 7 G HN 1.457 nan 8.290 nan 0.000 0.500 8 A N -0.388 122.438 122.820 0.010 0.000 2.119 8 A HA 0.098 4.421 4.320 0.005 0.000 0.217 8 A C 1.970 179.564 177.584 0.018 0.000 1.153 8 A CA 1.881 53.926 52.037 0.015 0.000 0.692 8 A CB -0.195 18.813 19.000 0.013 0.000 0.799 8 A HN 0.656 nan 8.150 nan 0.000 0.458 9 N N -0.074 118.636 118.700 0.016 0.000 2.463 9 N HA 0.089 4.832 4.740 0.005 0.000 0.181 9 N C 1.004 176.528 175.510 0.023 0.000 1.078 9 N CA 0.761 53.822 53.050 0.019 0.000 0.902 9 N CB -0.191 38.304 38.487 0.014 0.000 0.970 9 N HN 0.366 nan 8.380 nan 0.000 0.451 10 G N -0.470 108.344 108.800 0.024 0.000 2.653 10 G HA2 -0.001 3.963 3.960 0.005 0.000 0.265 10 G HA3 -0.001 3.963 3.960 0.005 0.000 0.265 10 G C 0.533 175.455 174.900 0.036 0.000 1.237 10 G CA -0.298 44.820 45.100 0.030 0.000 0.946 10 G HN 0.295 nan 8.290 nan 0.000 0.522 11 Q N -1.163 118.661 119.800 0.041 0.000 2.030 11 Q HA -0.177 4.167 4.340 0.005 0.000 0.204 11 Q C 2.519 178.536 176.000 0.029 0.000 0.986 11 Q CA 1.432 57.261 55.803 0.044 0.000 0.843 11 Q CB -0.303 28.461 28.738 0.043 0.000 0.904 11 Q HN 0.402 nan 8.270 nan 0.000 0.420 12 L N 0.524 121.761 121.223 0.022 0.000 2.072 12 L HA 0.009 4.353 4.340 0.005 0.000 0.205 12 L C 2.135 179.015 176.870 0.017 0.000 1.079 12 L CA 2.091 56.939 54.840 0.012 0.000 0.752 12 L CB -0.981 41.087 42.059 0.015 0.000 0.906 12 L HN 0.189 nan 8.230 nan 0.000 0.436 13 G N -0.544 108.270 108.800 0.023 0.000 2.476 13 G HA2 -0.305 3.658 3.960 0.005 0.000 0.218 13 G HA3 -0.305 3.658 3.960 0.005 0.000 0.218 13 G C 1.764 176.677 174.900 0.021 0.000 1.164 13 G CA 0.956 46.069 45.100 0.022 0.000 0.768 13 G HN 0.396 nan 8.290 nan 0.000 0.560 14 R N -0.081 120.434 120.500 0.026 0.000 2.081 14 R HA -0.043 4.300 4.340 0.005 0.000 0.235 14 R C 2.490 178.807 176.300 0.028 0.000 1.131 14 R CA 1.378 57.496 56.100 0.030 0.000 0.960 14 R CB -0.232 30.092 30.300 0.040 0.000 0.856 14 R HN 0.372 nan 8.270 nan 0.000 0.436 15 E N 1.087 121.303 120.200 0.026 0.000 2.106 15 E HA -0.109 4.245 4.350 0.005 0.000 0.192 15 E C 1.715 178.321 176.600 0.010 0.000 0.984 15 E CA 1.128 57.541 56.400 0.022 0.000 0.806 15 E CB -0.090 29.618 29.700 0.015 0.000 0.750 15 E HN 0.277 nan 8.360 nan 0.000 0.458 16 I N 0.368 120.941 120.570 0.005 0.000 2.252 16 I HA -0.293 3.880 4.170 0.005 0.000 0.245 16 I C 2.463 178.582 176.117 0.003 0.000 1.102 16 I CA 1.204 62.503 61.300 -0.002 0.000 1.385 16 I CB -0.326 37.672 38.000 -0.003 0.000 1.064 16 I HN 0.214 nan 8.210 nan 0.000 0.414 17 Q N 0.631 120.437 119.800 0.010 0.000 2.096 17 Q HA -0.296 4.048 4.340 0.005 0.000 0.204 17 Q C 2.238 178.244 176.000 0.010 0.000 0.982 17 Q CA 1.831 57.641 55.803 0.011 0.000 0.850 17 Q CB -0.200 28.547 28.738 0.015 0.000 0.901 17 Q HN 0.408 nan 8.270 nan 0.000 0.422 18 K N 0.797 121.205 120.400 0.013 0.000 2.057 18 K HA -0.181 4.142 4.320 0.005 0.000 0.206 18 K C 1.929 178.535 176.600 0.009 0.000 1.050 18 K CA 1.325 57.621 56.287 0.014 0.000 0.935 18 K CB 0.109 32.623 32.500 0.023 0.000 0.715 18 K HN 0.187 nan 8.250 nan 0.000 0.439 19 Q N 0.012 119.815 119.800 0.005 0.000 2.369 19 Q HA -0.034 4.309 4.340 0.005 0.000 0.206 19 Q C 1.737 177.733 176.000 -0.006 0.000 0.963 19 Q CA 0.692 56.494 55.803 -0.002 0.000 0.894 19 Q CB 0.213 28.945 28.738 -0.009 0.000 0.965 19 Q HN 0.364 nan 8.270 nan 0.000 0.475 20 L N -0.195 121.025 121.223 -0.004 0.000 2.529 20 L HA 0.027 4.370 4.340 0.005 0.000 0.223 20 L C 0.650 177.519 176.870 -0.002 0.000 1.113 20 L CA -0.097 54.741 54.840 -0.004 0.000 0.861 20 L CB 0.338 42.396 42.059 -0.001 0.000 1.012 20 L HN -0.197 nan 8.230 nan 0.000 0.461 21 K N 0.341 120.741 120.400 -0.000 0.000 2.484 21 K HA 0.237 4.560 4.320 0.005 0.000 0.280 21 K C 1.159 177.756 176.600 -0.004 0.000 1.013 21 K CA 0.758 57.044 56.287 -0.001 0.000 1.029 21 K CB 0.274 32.774 32.500 0.002 0.000 0.902 21 K HN 0.578 nan 8.250 nan 0.000 0.481 22 G N 1.818 110.614 108.800 -0.007 0.000 2.212 22 G HA2 -0.276 3.688 3.960 0.005 0.000 0.266 22 G HA3 -0.276 3.688 3.960 0.005 0.000 0.266 22 G C 0.193 175.088 174.900 -0.009 0.000 0.978 22 G CA 0.682 45.776 45.100 -0.009 0.000 0.632 22 G HN 0.553 nan 8.290 nan 0.000 0.537 23 K N 0.252 120.648 120.400 -0.007 0.000 2.180 23 K HA 0.453 4.776 4.320 0.005 0.000 0.251 23 K C 0.543 177.140 176.600 -0.004 0.000 1.014 23 K CA -0.608 55.676 56.287 -0.005 0.000 0.913 23 K CB 0.259 32.757 32.500 -0.004 0.000 1.008 23 K HN 0.136 nan 8.250 nan 0.000 0.490 24 N N 1.177 119.879 118.700 0.003 0.000 3.303 24 N HA 0.121 4.865 4.740 0.005 0.000 0.304 24 N C -1.592 173.939 175.510 0.035 0.000 1.302 24 N CA -0.293 52.762 53.050 0.009 0.000 1.213 24 N CB -0.510 37.987 38.487 0.017 0.000 1.481 24 N HN 0.319 nan 8.380 nan 0.000 0.546 25 V N -1.605 118.325 119.914 0.027 0.000 2.888 25 V HA 0.526 4.650 4.120 0.005 0.000 0.309 25 V C -0.391 175.729 176.094 0.045 0.000 1.114 25 V CA -1.207 61.132 62.300 0.065 0.000 0.940 25 V CB 1.855 33.705 31.823 0.045 0.000 1.021 25 V HN 0.266 nan 8.190 nan 0.000 0.426 26 E N 2.580 122.853 120.200 0.121 0.000 2.130 26 E HA 0.578 4.931 4.350 0.005 0.000 0.284 26 E C -1.171 175.471 176.600 0.069 0.000 1.018 26 E CA -0.553 55.890 56.400 0.072 0.000 0.817 26 E CB 1.700 31.491 29.700 0.151 0.000 1.078 26 E HN 0.735 nan 8.360 nan 0.000 0.396 27 V N 6.630 126.565 119.914 0.036 0.000 2.439 27 V HA 0.309 4.433 4.120 0.005 0.000 0.282 27 V C 0.193 176.311 176.094 0.039 0.000 1.039 27 V CA -0.536 61.785 62.300 0.035 0.000 0.913 27 V CB 1.280 33.116 31.823 0.023 0.000 0.983 27 V HN 0.644 nan 8.190 nan 0.000 0.460 28 I N 7.348 127.948 120.570 0.049 0.000 2.428 28 I HA 0.338 4.511 4.170 0.005 0.000 0.279 28 I C -2.437 173.718 176.117 0.063 0.000 1.040 28 I CA -1.753 59.589 61.300 0.070 0.000 1.171 28 I CB 1.836 39.900 38.000 0.106 0.000 1.312 28 I HN 0.441 nan 8.210 nan 0.000 0.470 29 P HA 0.272 nan 4.420 nan 0.000 0.286 29 P C -0.577 176.741 177.300 0.029 0.000 1.269 29 P CA -0.130 62.989 63.100 0.032 0.000 0.787 29 P CB 1.400 33.116 31.700 0.026 0.000 0.920 30 T N -0.322 114.231 114.554 -0.002 0.000 2.909 30 T HA 0.560 4.913 4.350 0.005 0.000 0.299 30 T C -1.000 173.682 174.700 -0.029 0.000 1.073 30 T CA -0.630 61.453 62.100 -0.028 0.000 0.999 30 T CB 2.266 71.058 68.868 -0.128 0.000 1.098 30 T HN 0.280 nan 8.240 nan 0.000 0.477 31 D N 0.194 120.580 120.400 -0.023 0.000 2.727 31 D HA 0.293 4.936 4.640 0.005 0.000 0.264 31 D C 1.350 177.633 176.300 -0.027 0.000 1.101 31 D CA -0.686 53.301 54.000 -0.020 0.000 1.122 31 D CB 2.690 43.486 40.800 -0.006 0.000 1.390 31 D HN 0.364 nan 8.370 nan 0.000 0.606 32 V N 1.240 121.142 119.914 -0.020 0.000 2.392 32 V HA -0.223 3.900 4.120 0.005 0.000 0.249 32 V C 2.183 178.269 176.094 -0.014 0.000 1.059 32 V CA 2.498 64.786 62.300 -0.020 0.000 1.051 32 V CB -0.471 31.342 31.823 -0.017 0.000 0.658 32 V HN 0.538 nan 8.190 nan 0.000 0.455 33 Q N -0.985 118.812 119.800 -0.006 0.000 2.369 33 Q HA -0.150 4.193 4.340 0.005 0.000 0.206 33 Q C 1.281 177.289 176.000 0.014 0.000 0.963 33 Q CA 1.848 57.654 55.803 0.005 0.000 0.894 33 Q CB -0.387 28.355 28.738 0.007 0.000 0.965 33 Q HN 0.722 nan 8.270 nan 0.000 0.475 34 D N 0.238 120.642 120.400 0.006 0.000 2.323 34 D HA 0.149 4.792 4.640 0.005 0.000 0.218 34 D C 0.070 176.369 176.300 -0.002 0.000 0.973 34 D CA 0.143 54.159 54.000 0.027 0.000 0.890 34 D CB 0.760 41.579 40.800 0.032 0.000 1.011 34 D HN 0.151 nan 8.370 nan 0.000 0.499 35 L N 1.587 122.762 121.223 -0.080 0.000 2.661 35 L HA 0.229 4.572 4.340 0.005 0.000 0.263 35 L C -1.798 175.016 176.870 -0.094 0.000 0.956 35 L CA -0.607 54.142 54.840 -0.151 0.000 0.918 35 L CB 2.089 43.875 42.059 -0.454 0.000 1.280 35 L HN -0.325 nan 8.230 nan 0.000 0.416 36 D N 4.666 125.040 120.400 -0.043 0.000 2.352 36 D HA 0.182 4.825 4.640 0.005 0.000 0.245 36 D C 1.511 177.799 176.300 -0.020 0.000 1.224 36 D CA -0.175 53.811 54.000 -0.023 0.000 0.879 36 D CB 0.788 41.585 40.800 -0.004 0.000 1.057 36 D HN 0.638 nan 8.370 nan 0.000 0.491 37 I N 1.392 121.950 120.570 -0.020 0.000 2.916 37 I HA -0.104 4.069 4.170 0.005 0.000 0.267 37 I C 1.398 177.511 176.117 -0.006 0.000 1.263 37 I CA 0.954 62.248 61.300 -0.010 0.000 1.471 37 I CB -0.448 37.553 38.000 0.002 0.000 1.089 37 I HN 0.271 nan 8.210 nan 0.000 0.468 38 T N -1.776 112.778 114.554 0.001 0.000 3.113 38 T HA 0.033 4.386 4.350 0.005 0.000 0.256 38 T C 0.853 175.551 174.700 -0.004 0.000 1.131 38 T CA -0.069 62.033 62.100 0.003 0.000 1.074 38 T CB -0.562 68.319 68.868 0.021 0.000 0.944 38 T HN 0.380 nan 8.240 nan 0.000 0.516 39 N N 1.385 120.084 118.700 -0.002 0.000 2.457 39 N HA 0.186 4.929 4.740 0.005 0.000 0.250 39 N C 0.928 176.438 175.510 0.001 0.000 0.982 39 N CA -0.195 52.857 53.050 0.003 0.000 0.941 39 N CB 1.809 40.304 38.487 0.014 0.000 1.120 39 N HN 0.042 nan 8.380 nan 0.000 0.505 40 V N 5.577 125.484 119.914 -0.012 0.000 2.358 40 V HA -0.139 3.984 4.120 0.005 0.000 0.246 40 V C 2.019 178.116 176.094 0.005 0.000 1.047 40 V CA 1.561 63.848 62.300 -0.022 0.000 1.035 40 V CB -0.257 31.541 31.823 -0.042 0.000 0.658 40 V HN 0.659 nan 8.190 nan 0.000 0.452 41 L N 0.121 121.354 121.223 0.017 0.000 2.056 41 L HA -0.072 4.271 4.340 0.005 0.000 0.207 41 L C 2.834 179.743 176.870 0.064 0.000 1.078 41 L CA 1.603 56.463 54.840 0.034 0.000 0.749 41 L CB -0.982 41.094 42.059 0.028 0.000 0.901 41 L HN 0.433 nan 8.230 nan 0.000 0.433 42 A N -0.114 122.746 122.820 0.067 0.000 1.877 42 A HA -0.149 4.175 4.320 0.005 0.000 0.216 42 A C 2.349 180.029 177.584 0.159 0.000 1.186 42 A CA 1.775 53.873 52.037 0.103 0.000 0.620 42 A CB -0.856 18.189 19.000 0.075 0.000 0.822 42 A HN 0.176 nan 8.150 nan 0.000 0.443 43 V N 1.116 121.101 119.914 0.118 0.000 2.287 43 V HA -0.291 3.832 4.120 0.005 0.000 0.248 43 V C 2.335 178.583 176.094 0.257 0.000 1.053 43 V CA 2.231 64.636 62.300 0.174 0.000 1.027 43 V CB -1.066 30.790 31.823 0.056 0.000 0.646 43 V HN 0.565 nan 8.190 nan 0.000 0.447 44 N N 0.265 119.042 118.700 0.129 0.000 2.069 44 N HA -0.194 4.550 4.740 0.005 0.000 0.191 44 N C 1.844 177.473 175.510 0.199 0.000 1.031 44 N CA 1.538 54.661 53.050 0.122 0.000 0.852 44 N CB -0.436 38.084 38.487 0.055 0.000 1.018 44 N HN 0.475 nan 8.380 nan 0.000 0.423 45 K N -0.055 120.453 120.400 0.180 0.000 2.057 45 K HA -0.126 4.198 4.320 0.005 0.000 0.207 45 K C 2.031 178.750 176.600 0.199 0.000 1.049 45 K CA 0.855 57.235 56.287 0.156 0.000 0.931 45 K CB -0.295 32.280 32.500 0.124 0.000 0.714 45 K HN 0.080 nan 8.250 nan 0.000 0.440 46 F N 0.776 120.806 119.950 0.133 0.000 2.069 46 F HA -0.212 4.318 4.527 0.004 0.000 0.298 46 F C 1.841 177.695 175.800 0.089 0.000 1.113 46 F CA 1.603 59.663 58.000 0.100 0.000 1.214 46 F CB -0.397 38.671 39.000 0.113 0.000 0.978 46 F HN -0.034 nan 8.300 nan 0.000 0.474 47 F N 0.876 121.008 119.950 0.304 0.000 2.134 47 F HA -0.225 4.304 4.527 0.004 0.000 0.299 47 F C 2.275 178.111 175.800 0.060 0.000 1.097 47 F CA 1.554 59.663 58.000 0.182 0.000 1.264 47 F CB -1.032 38.062 39.000 0.156 0.000 1.001 47 F HN -0.005 nan 8.300 nan 0.000 0.479 48 N N 0.147 118.984 118.700 0.228 0.000 2.223 48 N HA -0.137 4.606 4.740 0.005 0.000 0.185 48 N C 1.669 177.194 175.510 0.026 0.000 1.016 48 N CA 1.267 54.381 53.050 0.108 0.000 0.863 48 N CB -0.355 38.184 38.487 0.087 0.000 0.983 48 N HN 0.448 nan 8.380 nan 0.000 0.429 49 E N 0.202 120.387 120.200 -0.026 0.000 2.060 49 E HA 0.005 4.358 4.350 0.005 0.000 0.189 49 E C 1.476 177.981 176.600 -0.157 0.000 0.974 49 E CA 0.768 57.109 56.400 -0.099 0.000 0.808 49 E CB 0.134 29.750 29.700 -0.140 0.000 0.768 49 E HN 0.080 nan 8.360 nan 0.000 0.453 50 K N 0.745 120.993 120.400 -0.253 0.000 2.243 50 K HA 0.073 4.396 4.320 0.005 0.000 0.201 50 K C -0.078 176.433 176.600 -0.149 0.000 1.051 50 K CA 0.237 56.359 56.287 -0.274 0.000 0.970 50 K CB 0.228 32.438 32.500 -0.484 0.000 0.755 50 K HN -0.077 nan 8.250 nan 0.000 0.465 51 K N 1.218 121.564 120.400 -0.091 0.000 3.451 51 K HA -0.146 4.177 4.320 0.005 0.000 0.273 51 K C -2.484 174.091 176.600 -0.043 0.000 0.944 51 K CA 0.305 56.576 56.287 -0.028 0.000 0.734 51 K CB -1.636 30.851 32.500 -0.021 0.000 1.437 51 K HN 0.268 nan 8.250 nan 0.000 0.454 52 P HA -0.028 nan 4.420 nan 0.000 0.271 52 P C -0.097 177.220 177.300 0.029 0.000 1.233 52 P CA 0.134 63.205 63.100 -0.047 0.000 0.789 52 P CB 0.475 32.104 31.700 -0.117 0.000 0.951 53 N N -1.037 117.685 118.700 0.037 0.000 2.405 53 N HA 0.100 4.843 4.740 0.005 0.000 0.175 53 N C -0.326 175.258 175.510 0.123 0.000 1.051 53 N CA 0.330 53.421 53.050 0.068 0.000 0.899 53 N CB 0.297 38.809 38.487 0.041 0.000 1.000 53 N HN 0.139 nan 8.380 nan 0.000 0.451 54 V N 0.371 120.358 119.914 0.122 0.000 2.851 54 V HA 0.368 4.491 4.120 0.005 0.000 0.307 54 V C -1.146 175.041 176.094 0.155 0.000 1.129 54 V CA -1.058 61.339 62.300 0.162 0.000 0.932 54 V CB 2.359 34.255 31.823 0.121 0.000 1.024 54 V HN -0.264 nan 8.190 nan 0.000 0.426 55 V N 5.766 125.811 119.914 0.219 0.000 2.495 55 V HA 0.648 4.771 4.120 0.005 0.000 0.298 55 V C -0.646 175.554 176.094 0.176 0.000 1.031 55 V CA -0.394 62.032 62.300 0.209 0.000 0.871 55 V CB 1.595 33.642 31.823 0.373 0.000 0.988 55 V HN 0.753 nan 8.190 nan 0.000 0.432 56 I N 6.168 126.809 120.570 0.119 0.000 2.330 56 I HA 0.405 4.579 4.170 0.005 0.000 0.289 56 I C -0.283 175.889 176.117 0.091 0.000 1.001 56 I CA -0.426 60.932 61.300 0.096 0.000 1.193 56 I CB 1.502 39.532 38.000 0.050 0.000 1.345 56 I HN 0.600 nan 8.210 nan 0.000 0.461 57 N N 5.619 124.382 118.700 0.105 0.000 2.462 57 N HA 0.235 4.978 4.740 0.005 0.000 0.242 57 N C -0.038 175.518 175.510 0.076 0.000 1.010 57 N CA -0.414 52.691 53.050 0.091 0.000 0.939 57 N CB 0.893 39.441 38.487 0.102 0.000 1.127 57 N HN 0.610 nan 8.380 nan 0.000 0.509 58 C N 1.995 121.331 119.300 0.059 0.000 3.038 58 C HA 0.518 4.981 4.460 0.005 0.000 0.279 58 C C 1.104 176.127 174.990 0.055 0.000 1.276 58 C CA -0.575 58.476 59.018 0.055 0.000 1.697 58 C CB -1.578 26.188 27.740 0.042 0.000 2.032 58 C HN 0.790 nan 8.230 nan 0.000 0.636 59 A N 1.208 124.059 122.820 0.052 0.000 2.401 59 A HA 0.749 5.072 4.320 0.005 0.000 0.259 59 A C 0.134 177.760 177.584 0.070 0.000 1.103 59 A CA 0.638 52.703 52.037 0.048 0.000 0.789 59 A CB 0.162 19.182 19.000 0.035 0.000 1.035 59 A HN 0.801 nan 8.150 nan 0.000 0.491 60 A N 1.179 124.047 122.820 0.081 0.000 2.601 60 A HA 0.561 4.884 4.320 0.005 0.000 0.291 60 A C -1.234 176.440 177.584 0.150 0.000 1.075 60 A CA -0.610 51.503 52.037 0.126 0.000 0.671 60 A CB 0.670 19.766 19.000 0.159 0.000 1.277 60 A HN 1.090 nan 8.150 nan 0.000 0.417 61 H N 1.825 120.941 119.070 0.076 0.000 2.787 61 H HA 0.446 5.005 4.556 0.006 0.000 0.275 61 H C 1.082 176.439 175.328 0.047 0.000 1.183 61 H CA 0.531 56.604 56.048 0.043 0.000 1.290 61 H CB 0.588 30.372 29.762 0.036 0.000 1.438 61 H HN 0.699 nan 8.280 nan 0.000 0.487 62 T N 0.644 115.307 114.554 0.182 0.000 3.060 62 T HA 0.284 4.637 4.350 0.005 0.000 0.249 62 T C 1.135 175.663 174.700 -0.285 0.000 1.079 62 T CA 0.108 62.122 62.100 -0.143 0.000 1.013 62 T CB 0.101 68.917 68.868 -0.085 0.000 0.975 62 T HN 0.542 nan 8.240 nan 0.000 0.518 63 A N 2.027 124.827 122.820 -0.032 0.000 2.535 63 A HA 0.450 4.773 4.320 0.005 0.000 0.290 63 A C 1.560 178.991 177.584 -0.254 0.000 1.270 63 A CA -0.316 51.667 52.037 -0.090 0.000 0.937 63 A CB -0.617 18.429 19.000 0.077 0.000 1.096 63 A HN 0.277 nan 8.150 nan 0.000 0.534 64 V N 2.355 122.033 119.914 -0.393 0.000 2.295 64 V HA -0.196 3.927 4.120 0.005 0.000 0.246 64 V C 2.066 178.011 176.094 -0.250 0.000 1.049 64 V CA 2.357 64.384 62.300 -0.454 0.000 1.024 64 V CB -0.531 30.976 31.823 -0.526 0.000 0.648 64 V HN 0.812 nan 8.190 nan 0.000 0.447 65 D N -0.265 120.033 120.400 -0.171 0.000 2.117 65 D HA -0.117 4.527 4.640 0.005 0.000 0.198 65 D C 2.328 178.566 176.300 -0.103 0.000 0.982 65 D CA 1.075 55.012 54.000 -0.106 0.000 0.828 65 D CB -0.137 40.620 40.800 -0.071 0.000 0.967 65 D HN 0.263 nan 8.370 nan 0.000 0.464 66 K N 0.246 120.591 120.400 -0.092 0.000 2.209 66 K HA -0.072 4.251 4.320 0.005 0.000 0.204 66 K C 2.333 178.854 176.600 -0.132 0.000 1.048 66 K CA 0.372 56.633 56.287 -0.045 0.000 0.940 66 K CB -0.936 31.607 32.500 0.070 0.000 0.729 66 K HN 0.367 nan 8.250 nan 0.000 0.451 67 C N 1.245 120.355 119.300 -0.317 0.000 2.411 67 C HA -0.059 4.404 4.460 0.005 0.000 0.279 67 C C 2.548 177.314 174.990 -0.372 0.000 1.288 67 C CA 0.589 59.332 59.018 -0.457 0.000 1.764 67 C CB -0.830 26.617 27.740 -0.488 0.000 1.974 67 C HN 0.566 nan 8.230 nan 0.000 0.498 68 E N 0.997 121.039 120.200 -0.263 0.000 2.110 68 E HA -0.183 4.171 4.350 0.005 0.000 0.193 68 E C 2.040 178.604 176.600 -0.060 0.000 0.988 68 E CA 1.503 57.786 56.400 -0.194 0.000 0.804 68 E CB -0.515 29.133 29.700 -0.087 0.000 0.745 68 E HN 0.874 nan 8.360 nan 0.000 0.458 69 E N 0.164 120.344 120.200 -0.033 0.000 2.452 69 E HA -0.032 4.321 4.350 0.005 0.000 0.197 69 E C 0.500 177.137 176.600 0.062 0.000 1.022 69 E CA 0.096 56.516 56.400 0.033 0.000 0.890 69 E CB 0.090 29.807 29.700 0.028 0.000 0.918 69 E HN 0.117 nan 8.360 nan 0.000 0.496 70 Q N 0.283 120.105 119.800 0.037 0.000 2.628 70 Q HA 0.151 4.495 4.340 0.005 0.000 0.397 70 Q C -0.401 175.660 176.000 0.103 0.000 0.916 70 Q CA -0.429 55.432 55.803 0.096 0.000 1.071 70 Q CB 0.348 29.182 28.738 0.160 0.000 1.367 70 Q HN 0.178 nan 8.270 nan 0.000 0.404 71 Y N 1.644 121.973 120.300 0.048 0.000 2.181 71 Y HA -0.252 4.301 4.550 0.005 0.000 0.288 71 Y C 1.545 177.539 175.900 0.157 0.000 1.146 71 Y CA 1.715 59.851 58.100 0.059 0.000 1.164 71 Y CB 0.400 38.917 38.460 0.096 0.000 0.982 71 Y HN 0.372 nan 8.280 nan 0.000 0.515 72 D N -0.537 120.075 120.400 0.354 0.000 2.097 72 D HA -0.180 4.464 4.640 0.005 0.000 0.195 72 D C 2.216 178.672 176.300 0.259 0.000 0.989 72 D CA 1.184 55.357 54.000 0.288 0.000 0.827 72 D CB -0.693 40.212 40.800 0.176 0.000 0.966 72 D HN 0.285 nan 8.370 nan 0.000 0.456 73 L N 0.848 122.199 121.223 0.212 0.000 2.046 73 L HA -0.052 4.291 4.340 0.005 0.000 0.208 73 L C 2.098 179.116 176.870 0.248 0.000 1.077 73 L CA 1.651 56.615 54.840 0.207 0.000 0.747 73 L CB -0.801 41.379 42.059 0.201 0.000 0.896 73 L HN -0.015 nan 8.230 nan 0.000 0.432 74 A N -1.480 121.456 122.820 0.193 0.000 1.908 74 A HA -0.265 4.058 4.320 0.005 0.000 0.218 74 A C 2.174 179.796 177.584 0.063 0.000 1.181 74 A CA 1.932 53.997 52.037 0.047 0.000 0.627 74 A CB -1.086 17.773 19.000 -0.234 0.000 0.818 74 A HN 0.527 nan 8.150 nan 0.000 0.445 75 Y N 0.278 120.669 120.300 0.151 0.000 2.181 75 Y HA -0.159 4.394 4.550 0.005 0.000 0.288 75 Y C 2.442 178.412 175.900 0.116 0.000 1.146 75 Y CA 1.832 60.020 58.100 0.146 0.000 1.164 75 Y CB -0.213 38.343 38.460 0.159 0.000 0.982 75 Y HN 0.284 nan 8.280 nan 0.000 0.515 76 K N -0.265 120.292 120.400 0.262 0.000 2.026 76 K HA -0.161 4.162 4.320 0.005 0.000 0.208 76 K C 1.958 178.633 176.600 0.125 0.000 1.048 76 K CA 1.893 58.276 56.287 0.160 0.000 0.929 76 K CB -0.313 32.260 32.500 0.121 0.000 0.713 76 K HN 0.299 nan 8.250 nan 0.000 0.439 77 I N 1.048 121.698 120.570 0.134 0.000 2.400 77 I HA -0.179 3.994 4.170 0.005 0.000 0.248 77 I C 1.544 177.724 176.117 0.105 0.000 1.109 77 I CA 0.811 62.177 61.300 0.109 0.000 1.425 77 I CB -0.177 37.898 38.000 0.125 0.000 1.094 77 I HN 0.122 nan 8.210 nan 0.000 0.425 78 N N 0.654 119.418 118.700 0.107 0.000 2.416 78 N HA 0.057 4.800 4.740 0.005 0.000 0.177 78 N C 1.380 176.946 175.510 0.093 0.000 1.036 78 N CA 1.156 54.245 53.050 0.065 0.000 0.901 78 N CB 0.380 38.856 38.487 -0.020 0.000 0.976 78 N HN 0.339 nan 8.380 nan 0.000 0.444 79 A N 0.004 122.928 122.820 0.175 0.000 1.995 79 A HA 0.227 4.551 4.320 0.005 0.000 0.200 79 A C 1.707 179.424 177.584 0.222 0.000 1.566 79 A CA -0.011 52.205 52.037 0.299 0.000 0.895 79 A CB 0.055 19.344 19.000 0.481 0.000 1.046 79 A HN -0.020 nan 8.150 nan 0.000 0.523 80 I N 1.167 121.813 120.570 0.127 0.000 2.315 80 I HA -0.123 4.051 4.170 0.005 0.000 0.248 80 I C 2.599 178.671 176.117 -0.076 0.000 1.117 80 I CA 1.532 62.795 61.300 -0.063 0.000 1.404 80 I CB -1.966 36.026 38.000 -0.014 0.000 1.071 80 I HN 0.335 nan 8.210 nan 0.000 0.419 81 G N 2.258 111.060 108.800 0.004 0.000 2.480 81 G HA2 -0.202 3.761 3.960 0.005 0.000 0.216 81 G HA3 -0.202 3.761 3.960 0.005 0.000 0.216 81 G C -0.408 174.487 174.900 -0.009 0.000 1.200 81 G CA 0.723 45.823 45.100 0.001 0.000 0.782 81 G HN 0.288 nan 8.290 nan 0.000 0.554 82 P HA -0.106 nan 4.420 nan 0.000 0.216 82 P C 1.779 179.068 177.300 -0.018 0.000 1.153 82 P CA 1.682 64.806 63.100 0.040 0.000 0.858 82 P CB -0.069 31.688 31.700 0.094 0.000 0.789 83 K N -0.416 119.914 120.400 -0.116 0.000 2.009 83 K HA -0.210 4.113 4.320 0.005 0.000 0.210 83 K C 1.797 178.255 176.600 -0.236 0.000 1.049 83 K CA 1.812 57.909 56.287 -0.317 0.000 0.929 83 K CB -0.531 31.428 32.500 -0.901 0.000 0.714 83 K HN -0.019 nan 8.250 nan 0.000 0.440 84 N N 1.007 119.585 118.700 -0.203 0.000 2.120 84 N HA -0.144 4.600 4.740 0.005 0.000 0.188 84 N C 1.948 177.336 175.510 -0.203 0.000 1.024 84 N CA 1.224 54.170 53.050 -0.173 0.000 0.852 84 N CB -0.271 38.144 38.487 -0.119 0.000 1.003 84 N HN 0.246 nan 8.380 nan 0.000 0.424 85 L N 0.380 121.511 121.223 -0.155 0.000 2.109 85 L HA -0.006 4.337 4.340 0.005 0.000 0.207 85 L C 2.410 179.153 176.870 -0.212 0.000 1.086 85 L CA 0.878 55.600 54.840 -0.197 0.000 0.760 85 L CB -0.462 41.607 42.059 0.016 0.000 0.910 85 L HN 0.090 nan 8.230 nan 0.000 0.437 86 A N 0.241 123.009 122.820 -0.088 0.000 1.877 86 A HA -0.157 4.166 4.320 0.005 0.000 0.216 86 A C 2.518 180.078 177.584 -0.040 0.000 1.186 86 A CA 1.810 53.835 52.037 -0.021 0.000 0.620 86 A CB -0.675 18.334 19.000 0.014 0.000 0.822 86 A HN 0.383 nan 8.150 nan 0.000 0.443 87 A N -0.357 122.404 122.820 -0.098 0.000 1.897 87 A HA 0.258 4.581 4.320 0.005 0.000 0.215 87 A C 2.487 180.022 177.584 -0.081 0.000 1.181 87 A CA 1.849 53.849 52.037 -0.061 0.000 0.620 87 A CB -0.935 18.007 19.000 -0.095 0.000 0.821 87 A HN 0.994 nan 8.150 nan 0.000 0.443 88 A N 0.014 122.661 122.820 -0.288 0.000 1.898 88 A HA 0.190 4.513 4.320 0.005 0.000 0.216 88 A C 2.506 179.827 177.584 -0.439 0.000 1.181 88 A CA 2.003 53.764 52.037 -0.460 0.000 0.620 88 A CB -1.056 17.412 19.000 -0.886 0.000 0.819 88 A HN 1.002 nan 8.150 nan 0.000 0.442 89 A N -1.130 121.399 122.820 -0.485 0.000 1.851 89 A HA -0.203 4.120 4.320 0.005 0.000 0.216 89 A C 2.137 179.786 177.584 0.109 0.000 1.195 89 A CA 1.850 53.907 52.037 0.033 0.000 0.622 89 A CB -1.114 17.980 19.000 0.157 0.000 0.831 89 A HN 0.753 nan 8.150 nan 0.000 0.444 90 Y N 1.499 121.790 120.300 -0.015 0.000 2.139 90 Y HA -0.278 4.275 4.550 0.005 0.000 0.282 90 Y C 2.740 178.647 175.900 0.013 0.000 1.179 90 Y CA 1.961 60.063 58.100 0.004 0.000 1.161 90 Y CB -0.465 37.986 38.460 -0.017 0.000 0.970 90 Y HN 0.306 nan 8.280 nan 0.000 0.511 91 S N -0.831 114.884 115.700 0.025 0.000 2.419 91 S HA -0.148 4.325 4.470 0.005 0.000 0.233 91 S C 1.681 176.249 174.600 -0.053 0.000 1.016 91 S CA 1.434 59.620 58.200 -0.023 0.000 0.974 91 S CB -0.547 62.678 63.200 0.042 0.000 0.786 91 S HN 0.518 nan 8.310 nan 0.000 0.492 92 V N -2.298 117.620 119.914 0.006 0.000 3.483 92 V HA 0.659 4.782 4.120 0.005 0.000 0.301 92 V C 1.066 177.159 176.094 -0.002 0.000 1.389 92 V CA 0.199 62.520 62.300 0.035 0.000 1.101 92 V CB -0.547 31.360 31.823 0.142 0.000 0.971 92 V HN 0.420 nan 8.190 nan 0.000 0.434 93 G N 0.174 108.927 108.800 -0.078 0.000 2.143 93 G HA2 -0.062 3.902 3.960 0.005 0.000 0.248 93 G HA3 -0.062 3.902 3.960 0.005 0.000 0.248 93 G C 0.330 175.246 174.900 0.027 0.000 0.991 93 G CA 0.327 45.380 45.100 -0.079 0.000 0.689 93 G HN 1.644 nan 8.290 nan 0.000 0.522 94 A N -0.403 122.477 122.820 0.100 0.000 2.302 94 A HA 0.731 5.054 4.320 0.005 0.000 0.285 94 A C 0.431 178.136 177.584 0.201 0.000 1.105 94 A CA -0.195 51.947 52.037 0.174 0.000 0.816 94 A CB 0.599 19.759 19.000 0.267 0.000 1.067 94 A HN 0.487 nan 8.150 nan 0.000 0.489 95 E N -0.131 120.214 120.200 0.242 0.000 2.318 95 E HA 0.488 4.841 4.350 0.005 0.000 0.265 95 E C -0.871 175.928 176.600 0.331 0.000 1.069 95 E CA -0.236 56.353 56.400 0.315 0.000 0.893 95 E CB 1.716 31.689 29.700 0.455 0.000 1.076 95 E HN 0.562 nan 8.360 nan 0.000 0.414 96 I N 1.331 122.119 120.570 0.364 0.000 2.499 96 I HA 0.256 4.429 4.170 0.005 0.000 0.288 96 I C -1.469 174.907 176.117 0.432 0.000 1.048 96 I CA -0.921 60.584 61.300 0.341 0.000 1.062 96 I CB 1.382 39.539 38.000 0.261 0.000 1.238 96 I HN 0.201 nan 8.210 nan 0.000 0.426 97 V N 6.695 126.812 119.914 0.339 0.000 2.394 97 V HA 0.417 4.541 4.120 0.005 0.000 0.282 97 V C -0.345 175.886 176.094 0.227 0.000 1.031 97 V CA -0.432 62.050 62.300 0.303 0.000 0.881 97 V CB 1.391 33.295 31.823 0.134 0.000 0.982 97 V HN 0.745 nan 8.190 nan 0.000 0.451 98 Q N 5.123 125.067 119.800 0.240 0.000 2.333 98 Q HA 0.481 4.824 4.340 0.005 0.000 0.268 98 Q C -1.144 174.951 176.000 0.158 0.000 1.007 98 Q CA -0.396 55.513 55.803 0.177 0.000 0.810 98 Q CB 1.344 30.185 28.738 0.171 0.000 1.264 98 Q HN 0.592 nan 8.270 nan 0.000 0.452 99 I N 2.609 123.252 120.570 0.122 0.000 2.395 99 I HA 0.418 4.591 4.170 0.005 0.000 0.289 99 I C 0.359 176.533 176.117 0.095 0.000 1.023 99 I CA -0.016 61.350 61.300 0.110 0.000 1.350 99 I CB 0.729 38.782 38.000 0.090 0.000 1.409 99 I HN 0.690 nan 8.210 nan 0.000 0.507 100 S N 3.814 119.572 115.700 0.096 0.000 2.971 100 S HA 0.686 5.159 4.470 0.005 0.000 0.320 100 S C -0.521 174.124 174.600 0.076 0.000 1.111 100 S CA -0.310 57.925 58.200 0.057 0.000 0.870 100 S CB 2.036 65.260 63.200 0.041 0.000 1.331 100 S HN 0.742 nan 8.310 nan 0.000 0.635 101 T N 0.164 114.745 114.554 0.045 0.000 2.916 101 T HA 0.322 4.676 4.350 0.005 0.000 0.305 101 T C -0.050 174.717 174.700 0.111 0.000 1.119 101 T CA -0.237 61.933 62.100 0.118 0.000 1.008 101 T CB 1.217 70.167 68.868 0.136 0.000 1.129 101 T HN 0.709 nan 8.240 nan 0.000 0.480 102 D N 2.125 122.639 120.400 0.189 0.000 2.309 102 D HA -0.140 4.503 4.640 0.005 0.000 0.212 102 D C 0.973 177.414 176.300 0.234 0.000 0.968 102 D CA 1.116 55.243 54.000 0.211 0.000 0.882 102 D CB -0.171 40.699 40.800 0.116 0.000 0.918 102 D HN 0.626 nan 8.370 nan 0.000 0.503 103 Y N 1.190 121.558 120.300 0.114 0.000 2.632 103 Y HA -0.035 4.519 4.550 0.006 0.000 0.301 103 Y C 2.397 178.265 175.900 -0.053 0.000 1.172 103 Y CA 0.443 58.599 58.100 0.093 0.000 1.328 103 Y CB -0.298 38.270 38.460 0.180 0.000 1.016 103 Y HN 0.035 nan 8.280 nan 0.000 0.529 104 V N -3.568 116.291 119.914 -0.091 0.000 2.970 104 V HA -0.075 4.048 4.120 0.005 0.000 0.260 104 V C 0.541 176.392 176.094 -0.404 0.000 1.100 104 V CA 0.585 62.694 62.300 -0.318 0.000 1.122 104 V CB -0.952 30.575 31.823 -0.494 0.000 0.721 104 V HN -0.045 nan 8.190 nan 0.000 0.483 105 F N 2.367 122.325 119.950 0.013 0.000 2.408 105 F HA 0.523 5.053 4.527 0.006 0.000 0.325 105 F C 1.312 177.106 175.800 -0.011 0.000 1.082 105 F CA -0.957 57.044 58.000 0.002 0.000 1.032 105 F CB 0.846 39.842 39.000 -0.007 0.000 1.259 105 F HN 0.080 nan 8.300 nan 0.000 0.503 106 D N -0.989 119.533 120.400 0.204 0.000 2.349 106 D HA 0.145 4.788 4.640 0.005 0.000 0.215 106 D C 1.617 177.960 176.300 0.071 0.000 1.016 106 D CA 0.741 54.802 54.000 0.101 0.000 0.870 106 D CB -0.046 40.803 40.800 0.081 0.000 0.917 106 D HN 0.779 nan 8.370 nan 0.000 0.524 107 G N 0.233 109.085 108.800 0.086 0.000 2.159 107 G HA2 -0.288 3.676 3.960 0.005 0.000 0.256 107 G HA3 -0.288 3.676 3.960 0.005 0.000 0.256 107 G C 0.840 175.779 174.900 0.065 0.000 0.977 107 G CA 0.262 45.403 45.100 0.068 0.000 0.652 107 G HN 0.325 nan 8.290 nan 0.000 0.531 108 E N 0.090 120.312 120.200 0.036 0.000 2.479 108 E HA 0.426 4.779 4.350 0.005 0.000 0.193 108 E C 1.688 178.247 176.600 -0.069 0.000 1.049 108 E CA 0.648 57.045 56.400 -0.004 0.000 0.870 108 E CB 0.246 29.946 29.700 -0.000 0.000 0.944 108 E HN 0.927 nan 8.360 nan 0.000 0.492 109 A N 1.105 123.871 122.820 -0.089 0.000 2.448 109 A HA 0.099 4.422 4.320 0.005 0.000 0.239 109 A C 0.873 178.124 177.584 -0.555 0.000 1.080 109 A CA 0.304 52.196 52.037 -0.243 0.000 0.779 109 A CB 0.419 19.300 19.000 -0.198 0.000 1.026 109 A HN -0.060 nan 8.150 nan 0.000 0.499 110 K N -0.496 119.541 120.400 -0.605 0.000 2.438 110 K HA 0.173 4.496 4.320 0.005 0.000 0.206 110 K C -0.194 175.948 176.600 -0.762 0.000 1.081 110 K CA 0.736 56.602 56.287 -0.701 0.000 1.053 110 K CB 0.609 32.907 32.500 -0.338 0.000 0.908 110 K HN 0.888 nan 8.250 nan 0.000 0.556 111 E N -1.215 118.596 120.200 -0.649 0.000 2.433 111 E HA 0.418 4.771 4.350 0.005 0.000 0.278 111 E C -2.893 173.669 176.600 -0.063 0.000 0.976 111 E CA -2.768 53.460 56.400 -0.287 0.000 0.793 111 E CB 1.101 30.696 29.700 -0.176 0.000 1.311 111 E HN -0.319 nan 8.360 nan 0.000 0.460 112 P HA 0.003 nan 4.420 nan 0.000 0.261 112 P C -0.744 176.516 177.300 -0.066 0.000 1.173 112 P CA 0.524 63.645 63.100 0.035 0.000 0.760 112 P CB 0.224 31.911 31.700 -0.022 0.000 0.783 113 I N 2.609 123.116 120.570 -0.105 0.000 2.342 113 I HA 0.202 4.375 4.170 0.005 0.000 0.291 113 I C 1.296 177.383 176.117 -0.051 0.000 1.010 113 I CA -0.279 60.887 61.300 -0.223 0.000 1.308 113 I CB 1.092 38.749 38.000 -0.571 0.000 1.400 113 I HN 0.327 nan 8.210 nan 0.000 0.488 114 T N 0.788 115.304 114.554 -0.064 0.000 2.912 114 T HA 0.281 4.634 4.350 0.005 0.000 0.280 114 T C 0.784 175.386 174.700 -0.163 0.000 0.989 114 T CA -0.635 61.428 62.100 -0.062 0.000 0.995 114 T CB 1.391 70.233 68.868 -0.043 0.000 1.077 114 T HN 0.556 nan 8.240 nan 0.000 0.531 115 E N 0.013 119.833 120.200 -0.633 0.000 2.401 115 E HA 0.062 4.415 4.350 0.005 0.000 0.199 115 E C 0.625 176.965 176.600 -0.432 0.000 1.023 115 E CA 0.962 56.945 56.400 -0.695 0.000 0.859 115 E CB -0.449 28.676 29.700 -0.957 0.000 0.780 115 E HN 0.699 nan 8.360 nan 0.000 0.523 116 F N 0.432 120.410 119.950 0.047 0.000 2.727 116 F HA 0.180 4.710 4.527 0.006 0.000 0.302 116 F C 0.522 176.371 175.800 0.082 0.000 1.097 116 F CA -0.344 57.694 58.000 0.063 0.000 1.330 116 F CB 0.106 39.145 39.000 0.066 0.000 1.084 116 F HN -0.200 nan 8.300 nan 0.000 0.578 117 D N 1.262 121.792 120.400 0.217 0.000 2.344 117 D HA 0.064 4.707 4.640 0.005 0.000 0.244 117 D C 0.346 176.824 176.300 0.298 0.000 1.134 117 D CA -0.173 53.941 54.000 0.190 0.000 0.930 117 D CB 0.703 41.532 40.800 0.048 0.000 1.175 117 D HN 0.362 nan 8.370 nan 0.000 0.437 118 E N -0.575 119.766 120.200 0.236 0.000 2.283 118 E HA 0.330 4.683 4.350 0.005 0.000 0.278 118 E C -0.150 176.622 176.600 0.287 0.000 1.027 118 E CA -0.938 55.590 56.400 0.214 0.000 0.843 118 E CB 1.117 30.889 29.700 0.121 0.000 1.062 118 E HN 0.181 nan 8.360 nan 0.000 0.401 119 V N 1.534 121.523 119.914 0.126 0.000 2.881 119 V HA 0.385 4.508 4.120 0.005 0.000 0.303 119 V C -0.157 175.946 176.094 0.014 0.000 1.070 119 V CA -0.649 61.621 62.300 -0.049 0.000 1.074 119 V CB 1.032 32.723 31.823 -0.220 0.000 1.012 119 V HN 0.908 nan 8.190 nan 0.000 0.482 120 N N 2.384 121.085 118.700 0.002 0.000 2.820 120 N HA 0.288 5.031 4.740 0.005 0.000 0.209 120 N C -3.048 172.479 175.510 0.027 0.000 1.406 120 N CA -0.825 52.243 53.050 0.030 0.000 0.916 120 N CB 0.949 39.476 38.487 0.067 0.000 1.532 120 N HN 0.635 nan 8.380 nan 0.000 0.559 121 P HA 0.110 nan 4.420 nan 0.000 0.268 121 P C -0.268 177.062 177.300 0.051 0.000 1.204 121 P CA 0.248 63.358 63.100 0.017 0.000 0.768 121 P CB 0.956 32.647 31.700 -0.014 0.000 0.842 122 Q N 0.144 119.988 119.800 0.074 0.000 2.194 122 Q HA 0.151 4.494 4.340 0.005 0.000 0.214 122 Q C 0.495 176.554 176.000 0.098 0.000 0.838 122 Q CA 0.192 56.043 55.803 0.080 0.000 0.972 122 Q CB 0.415 29.195 28.738 0.070 0.000 1.131 122 Q HN 0.592 nan 8.270 nan 0.000 0.498 123 S N -1.971 113.796 115.700 0.112 0.000 2.599 123 S HA 0.728 5.201 4.470 0.005 0.000 0.287 123 S C 0.849 175.447 174.600 -0.003 0.000 1.105 123 S CA -0.222 58.035 58.200 0.094 0.000 0.899 123 S CB 1.913 65.242 63.200 0.215 0.000 1.100 123 S HN 0.028 nan 8.310 nan 0.000 0.482 124 A N 0.950 123.668 122.820 -0.170 0.000 1.908 124 A HA -0.045 4.278 4.320 0.005 0.000 0.218 124 A C 1.854 179.223 177.584 -0.358 0.000 1.181 124 A CA 1.888 53.610 52.037 -0.526 0.000 0.627 124 A CB -1.488 16.811 19.000 -1.168 0.000 0.818 124 A HN 1.078 nan 8.150 nan 0.000 0.445 125 Y N 0.859 120.947 120.300 -0.353 0.000 2.097 125 Y HA -0.134 4.419 4.550 0.005 0.000 0.282 125 Y C 2.483 178.272 175.900 -0.185 0.000 1.152 125 Y CA 1.662 59.577 58.100 -0.308 0.000 1.136 125 Y CB -0.938 37.308 38.460 -0.356 0.000 0.975 125 Y HN 0.204 nan 8.280 nan 0.000 0.498 126 G N -0.293 108.412 108.800 -0.158 0.000 2.418 126 G HA2 -0.322 3.641 3.960 0.005 0.000 0.217 126 G HA3 -0.322 3.641 3.960 0.005 0.000 0.217 126 G C 1.649 176.438 174.900 -0.185 0.000 1.158 126 G CA 1.163 46.164 45.100 -0.164 0.000 0.771 126 G HN 0.381 nan 8.290 nan 0.000 0.545 127 K N 1.110 121.436 120.400 -0.124 0.000 2.057 127 K HA -0.092 4.231 4.320 0.005 0.000 0.206 127 K C 2.676 179.192 176.600 -0.140 0.000 1.050 127 K CA 2.233 58.476 56.287 -0.073 0.000 0.935 127 K CB -0.960 31.567 32.500 0.046 0.000 0.715 127 K HN 0.360 nan 8.250 nan 0.000 0.439 128 T N -1.109 113.265 114.554 -0.300 0.000 2.821 128 T HA -0.033 4.321 4.350 0.005 0.000 0.267 128 T C 1.705 176.290 174.700 -0.192 0.000 1.046 128 T CA 0.750 62.629 62.100 -0.368 0.000 1.139 128 T CB -0.184 68.371 68.868 -0.520 0.000 0.871 128 T HN 0.044 nan 8.240 nan 0.000 0.454 129 K N 0.912 121.139 120.400 -0.289 0.000 2.057 129 K HA 0.107 4.430 4.320 0.005 0.000 0.206 129 K C 2.266 178.776 176.600 -0.149 0.000 1.050 129 K CA 0.765 56.904 56.287 -0.248 0.000 0.935 129 K CB -0.868 31.366 32.500 -0.443 0.000 0.715 129 K HN 0.337 nan 8.250 nan 0.000 0.439 130 L N 2.148 123.276 121.223 -0.158 0.000 2.046 130 L HA -0.156 4.187 4.340 0.005 0.000 0.208 130 L C 2.027 178.842 176.870 -0.092 0.000 1.077 130 L CA 1.853 56.619 54.840 -0.124 0.000 0.747 130 L CB -0.357 41.625 42.059 -0.128 0.000 0.896 130 L HN 0.081 nan 8.230 nan 0.000 0.432 131 E N -0.139 120.027 120.200 -0.056 0.000 2.153 131 E HA -0.135 4.218 4.350 0.005 0.000 0.194 131 E C 2.119 178.706 176.600 -0.022 0.000 0.988 131 E CA 1.072 57.425 56.400 -0.079 0.000 0.811 131 E CB -0.684 29.060 29.700 0.073 0.000 0.746 131 E HN 0.660 nan 8.360 nan 0.000 0.466 132 G N 1.669 110.525 108.800 0.094 0.000 2.446 132 G HA2 -0.298 3.665 3.960 0.005 0.000 0.217 132 G HA3 -0.298 3.665 3.960 0.005 0.000 0.217 132 G C 1.462 176.422 174.900 0.100 0.000 1.168 132 G CA 0.809 46.012 45.100 0.170 0.000 0.771 132 G HN 0.294 nan 8.290 nan 0.000 0.551 133 E N 0.671 120.875 120.200 0.008 0.000 2.058 133 E HA -0.158 4.195 4.350 0.005 0.000 0.194 133 E C 2.505 179.056 176.600 -0.080 0.000 0.997 133 E CA 1.071 57.453 56.400 -0.028 0.000 0.801 133 E CB -0.142 29.525 29.700 -0.055 0.000 0.746 133 E HN 0.285 nan 8.360 nan 0.000 0.450 134 N N 0.328 118.954 118.700 -0.123 0.000 2.120 134 N HA -0.131 4.612 4.740 0.005 0.000 0.188 134 N C 1.607 177.024 175.510 -0.154 0.000 1.024 134 N CA 0.965 53.901 53.050 -0.191 0.000 0.852 134 N CB -0.383 37.938 38.487 -0.277 0.000 1.003 134 N HN 0.083 nan 8.380 nan 0.000 0.424 135 F N 0.969 120.873 119.950 -0.077 0.000 2.113 135 F HA -0.065 4.466 4.527 0.007 0.000 0.297 135 F C 2.408 178.148 175.800 -0.100 0.000 1.103 135 F CA 0.419 58.373 58.000 -0.076 0.000 1.248 135 F CB -0.894 38.081 39.000 -0.042 0.000 0.999 135 F HN -0.194 nan 8.300 nan 0.000 0.475 136 V N 0.296 120.279 119.914 0.114 0.000 2.287 136 V HA -0.333 3.791 4.120 0.005 0.000 0.248 136 V C 2.310 178.329 176.094 -0.125 0.000 1.053 136 V CA 2.007 64.318 62.300 0.019 0.000 1.027 136 V CB -0.623 31.226 31.823 0.042 0.000 0.646 136 V HN 0.289 nan 8.190 nan 0.000 0.447 137 K N 0.048 120.258 120.400 -0.317 0.000 2.148 137 K HA -0.075 4.248 4.320 0.005 0.000 0.204 137 K C 2.217 178.659 176.600 -0.263 0.000 1.050 137 K CA 1.371 57.312 56.287 -0.577 0.000 0.942 137 K CB -0.331 31.758 32.500 -0.685 0.000 0.724 137 K HN 0.493 nan 8.250 nan 0.000 0.446 138 A N 0.974 123.705 122.820 -0.147 0.000 1.968 138 A HA -0.024 4.299 4.320 0.005 0.000 0.217 138 A C 1.902 179.425 177.584 -0.102 0.000 1.169 138 A CA 0.993 52.972 52.037 -0.095 0.000 0.638 138 A CB -0.199 18.777 19.000 -0.039 0.000 0.812 138 A HN 0.151 nan 8.150 nan 0.000 0.446 139 L N -1.043 120.129 121.223 -0.085 0.000 2.585 139 L HA 0.215 4.559 4.340 0.005 0.000 0.226 139 L C 0.141 176.893 176.870 -0.198 0.000 1.113 139 L CA -0.004 54.751 54.840 -0.141 0.000 0.876 139 L CB 0.205 42.219 42.059 -0.074 0.000 1.072 139 L HN 0.294 nan 8.230 nan 0.000 0.468 140 N N -0.564 118.083 118.700 -0.089 0.000 2.599 140 N HA 0.196 4.939 4.740 0.005 0.000 0.283 140 N C -2.358 173.218 175.510 0.110 0.000 1.160 140 N CA -1.147 51.929 53.050 0.043 0.000 0.869 140 N CB 2.033 40.607 38.487 0.146 0.000 1.448 140 N HN -0.306 nan 8.380 nan 0.000 0.535 141 P HA -0.005 nan 4.420 nan 0.000 0.222 141 P C -0.332 176.878 177.300 -0.149 0.000 1.147 141 P CA 1.084 64.220 63.100 0.059 0.000 0.790 141 P CB 0.283 31.988 31.700 0.007 0.000 0.780 142 K N 0.491 120.769 120.400 -0.203 0.000 2.333 142 K HA 0.157 4.480 4.320 0.005 0.000 0.241 142 K C -0.409 176.094 176.600 -0.162 0.000 1.193 142 K CA -0.444 55.517 56.287 -0.545 0.000 1.142 142 K CB -0.519 31.821 32.500 -0.267 0.000 1.731 142 K HN 0.266 nan 8.250 nan 0.000 0.344 143 Y N -1.467 118.698 120.300 -0.223 0.000 2.509 143 Y HA 0.557 5.110 4.550 0.005 0.000 0.341 143 Y C -1.090 174.788 175.900 -0.037 0.000 1.038 143 Y CA -1.620 56.473 58.100 -0.012 0.000 1.089 143 Y CB 0.904 39.382 38.460 0.030 0.000 1.241 143 Y HN 0.064 nan 8.280 nan 0.000 0.468 144 Y N 3.190 123.717 120.300 0.378 0.000 2.346 144 Y HA 0.589 5.142 4.550 0.005 0.000 0.332 144 Y C -0.922 175.210 175.900 0.386 0.000 0.985 144 Y CA -1.224 57.081 58.100 0.342 0.000 1.112 144 Y CB 1.710 40.306 38.460 0.226 0.000 1.170 144 Y HN 0.568 nan 8.280 nan 0.000 0.447 145 I N 4.218 125.122 120.570 0.557 0.000 2.339 145 I HA 0.468 4.641 4.170 0.005 0.000 0.290 145 I C -0.902 175.440 176.117 0.375 0.000 0.994 145 I CA -0.928 60.601 61.300 0.382 0.000 1.191 145 I CB 1.373 39.546 38.000 0.288 0.000 1.343 145 I HN 0.307 nan 8.210 nan 0.000 0.458 146 V N 7.044 127.131 119.914 0.288 0.000 2.325 146 V HA 0.392 4.515 4.120 0.005 0.000 0.280 146 V C 0.105 176.318 176.094 0.199 0.000 1.016 146 V CA -0.757 61.700 62.300 0.261 0.000 0.818 146 V CB 1.062 32.989 31.823 0.173 0.000 1.019 146 V HN 0.644 nan 8.190 nan 0.000 0.434 147 R N 2.347 122.985 120.500 0.231 0.000 2.340 147 R HA 0.616 4.959 4.340 0.005 0.000 0.300 147 R C 0.090 176.458 176.300 0.113 0.000 1.069 147 R CA -0.116 56.084 56.100 0.166 0.000 0.984 147 R CB 1.606 32.018 30.300 0.187 0.000 1.003 147 R HN 0.684 nan 8.270 nan 0.000 0.459 148 T N 0.173 114.781 114.554 0.089 0.000 2.742 148 T HA 0.832 5.186 4.350 0.005 0.000 0.282 148 T C -1.563 173.190 174.700 0.087 0.000 1.025 148 T CA -0.482 61.654 62.100 0.060 0.000 1.020 148 T CB 1.785 70.686 68.868 0.055 0.000 1.317 148 T HN 0.696 nan 8.240 nan 0.000 0.538 149 A N -0.052 122.816 122.820 0.079 0.000 2.608 149 A HA 0.576 4.899 4.320 0.005 0.000 0.292 149 A C -1.783 175.970 177.584 0.280 0.000 1.066 149 A CA -0.573 51.573 52.037 0.182 0.000 0.676 149 A CB 0.131 19.123 19.000 -0.012 0.000 1.277 149 A HN 0.996 nan 8.150 nan 0.000 0.413 150 W N -0.536 120.818 121.300 0.089 0.000 6.486 150 W HA -0.089 4.574 4.660 0.005 0.000 0.411 150 W C -0.386 176.229 176.519 0.160 0.000 1.595 150 W CA 0.607 58.029 57.345 0.128 0.000 1.075 150 W CB -1.482 27.841 29.460 -0.228 0.000 2.798 150 W HN 0.689 nan 8.180 nan 0.000 1.534 151 L N 2.245 123.663 121.223 0.326 0.000 2.292 151 L HA 0.581 4.925 4.340 0.005 0.000 0.284 151 L C 0.154 177.128 176.870 0.174 0.000 1.065 151 L CA -1.025 53.900 54.840 0.141 0.000 0.806 151 L CB 0.356 42.462 42.059 0.079 0.000 1.175 151 L HN 0.074 nan 8.230 nan 0.000 0.431 152 Y N 2.828 123.153 120.300 0.043 0.000 2.545 152 Y HA 0.990 5.544 4.550 0.005 0.000 0.348 152 Y C 0.001 175.757 175.900 -0.240 0.000 1.002 152 Y CA -0.412 57.641 58.100 -0.078 0.000 1.039 152 Y CB 1.558 39.956 38.460 -0.104 0.000 1.271 152 Y HN 0.775 nan 8.280 nan 0.000 0.467 153 G N 0.711 109.472 108.800 -0.065 0.000 2.485 153 G HA2 0.099 4.063 3.960 0.005 0.000 0.182 153 G HA3 0.099 4.063 3.960 0.005 0.000 0.182 153 G C -1.759 173.287 174.900 0.242 0.000 1.172 153 G CA -0.671 44.434 45.100 0.007 0.000 0.996 153 G HN 0.597 nan 8.290 nan 0.000 0.496 154 D N 1.136 121.654 120.400 0.197 0.000 2.600 154 D HA 0.524 5.167 4.640 0.005 0.000 0.226 154 D C 0.575 176.948 176.300 0.122 0.000 1.119 154 D CA 1.385 55.492 54.000 0.177 0.000 1.051 154 D CB -0.296 40.581 40.800 0.128 0.000 1.106 154 D HN 1.017 nan 8.370 nan 0.000 0.491 155 G N 1.454 110.336 108.800 0.137 0.000 2.325 155 G HA2 0.039 4.003 3.960 0.005 0.000 0.295 155 G HA3 0.039 4.003 3.960 0.005 0.000 0.295 155 G C -0.908 174.053 174.900 0.102 0.000 1.274 155 G CA -0.971 44.185 45.100 0.093 0.000 0.857 155 G HN 0.190 nan 8.290 nan 0.000 0.499 156 N N 1.078 119.819 118.700 0.067 0.000 2.518 156 N HA 0.509 5.252 4.740 0.005 0.000 0.266 156 N C 0.144 175.700 175.510 0.076 0.000 1.196 156 N CA 0.493 53.576 53.050 0.055 0.000 0.947 156 N CB 1.057 39.557 38.487 0.021 0.000 1.098 156 N HN 0.899 nan 8.380 nan 0.000 0.450 157 N N -1.085 117.663 118.700 0.079 0.000 3.356 157 N HA 0.062 4.805 4.740 0.005 0.000 0.246 157 N C -0.271 175.295 175.510 0.094 0.000 1.480 157 N CA -0.756 52.369 53.050 0.125 0.000 0.877 157 N CB 0.077 38.690 38.487 0.209 0.000 1.431 157 N HN 0.201 nan 8.380 nan 0.000 0.500 158 F N 0.578 120.506 119.950 -0.037 0.000 2.234 158 F HA 0.084 4.614 4.527 0.005 0.000 0.299 158 F C 1.429 177.059 175.800 -0.282 0.000 1.087 158 F CA 1.200 59.083 58.000 -0.195 0.000 1.340 158 F CB 0.014 38.907 39.000 -0.179 0.000 1.031 158 F HN 0.325 nan 8.300 nan 0.000 0.500 159 V N 0.756 120.581 119.914 -0.150 0.000 2.261 159 V HA -0.320 3.804 4.120 0.005 0.000 0.246 159 V C 2.390 178.361 176.094 -0.206 0.000 1.047 159 V CA 2.288 64.439 62.300 -0.248 0.000 1.015 159 V CB -0.758 31.061 31.823 -0.006 0.000 0.642 159 V HN 0.230 nan 8.190 nan 0.000 0.446 160 K N -0.262 120.107 120.400 -0.052 0.000 2.063 160 K HA -0.096 4.227 4.320 0.005 0.000 0.208 160 K C 1.271 177.798 176.600 -0.122 0.000 1.048 160 K CA 1.279 57.538 56.287 -0.047 0.000 0.928 160 K CB -0.476 32.040 32.500 0.026 0.000 0.713 160 K HN 0.470 nan 8.250 nan 0.000 0.442 164 N N 2.381 121.076 118.700 -0.008 0.000 2.106 164 N HA -0.091 4.653 4.740 0.005 0.000 0.188 164 N C 1.891 177.422 175.510 0.034 0.000 1.029 164 N CA 1.449 54.500 53.050 0.002 0.000 0.848 164 N CB 0.171 38.645 38.487 -0.021 0.000 1.007 164 N HN 0.291 nan 8.380 nan 0.000 0.423 165 L N 0.460 121.695 121.223 0.018 0.000 2.083 165 L HA -0.066 4.277 4.340 0.005 0.000 0.209 165 L C 2.655 179.593 176.870 0.113 0.000 1.083 165 L CA 1.350 56.223 54.840 0.054 0.000 0.752 165 L CB -0.744 41.241 42.059 -0.124 0.000 0.899 165 L HN 0.293 nan 8.230 nan 0.000 0.433 166 G N -0.277 108.563 108.800 0.068 0.000 2.422 166 G HA2 -0.196 3.767 3.960 0.005 0.000 0.218 166 G HA3 -0.196 3.767 3.960 0.005 0.000 0.218 166 G C 1.679 176.526 174.900 -0.088 0.000 1.140 166 G CA 0.293 45.322 45.100 -0.118 0.000 0.775 166 G HN 0.304 nan 8.290 nan 0.000 0.545 167 K N 0.031 120.428 120.400 -0.005 0.000 2.296 167 K HA -0.012 4.312 4.320 0.005 0.000 0.200 167 K C 2.263 178.841 176.600 -0.037 0.000 1.048 167 K CA 1.401 57.675 56.287 -0.023 0.000 0.966 167 K CB 0.115 32.612 32.500 -0.006 0.000 0.754 167 K HN 0.451 nan 8.250 nan 0.000 0.466 168 T N -2.509 112.039 114.554 -0.011 0.000 3.054 168 T HA 0.143 4.496 4.350 0.005 0.000 0.255 168 T C -0.098 174.414 174.700 -0.314 0.000 1.035 168 T CA -0.405 61.625 62.100 -0.117 0.000 0.941 168 T CB -0.022 68.788 68.868 -0.096 0.000 1.026 168 T HN 0.006 nan 8.240 nan 0.000 0.533 169 H N -0.367 118.648 119.070 -0.092 0.000 2.851 169 H HA 0.524 5.084 4.556 0.005 0.000 0.372 169 H C -0.144 175.113 175.328 -0.119 0.000 1.158 169 H CA -0.813 55.179 56.048 -0.094 0.000 1.159 169 H CB 1.895 31.600 29.762 -0.094 0.000 1.757 169 H HN -0.132 nan 8.280 nan 0.000 0.546 170 D N 0.260 120.671 120.400 0.019 0.000 2.301 170 D HA -0.023 4.620 4.640 0.005 0.000 0.206 170 D C 0.245 176.523 176.300 -0.036 0.000 0.979 170 D CA 0.783 54.763 54.000 -0.032 0.000 0.874 170 D CB 0.791 41.574 40.800 -0.028 0.000 0.968 170 D HN 0.522 nan 8.370 nan 0.000 0.510 171 E N -0.767 119.435 120.200 0.003 0.000 2.383 171 E HA 0.645 4.998 4.350 0.005 0.000 0.275 171 E C -1.229 175.361 176.600 -0.016 0.000 0.918 171 E CA -0.938 55.454 56.400 -0.013 0.000 0.764 171 E CB 1.281 30.988 29.700 0.011 0.000 1.252 171 E HN 0.066 nan 8.360 nan 0.000 0.449 172 L N 0.605 121.815 121.223 -0.020 0.000 2.371 172 L HA 0.652 4.995 4.340 0.005 0.000 0.262 172 L C -0.204 176.692 176.870 0.044 0.000 1.006 172 L CA -1.089 53.730 54.840 -0.034 0.000 0.818 172 L CB 2.578 44.615 42.059 -0.037 0.000 1.354 172 L HN 0.551 nan 8.230 nan 0.000 0.415 173 K N 1.749 122.164 120.400 0.025 0.000 2.235 173 K HA 0.693 5.016 4.320 0.005 0.000 0.266 173 K C -1.350 175.310 176.600 0.100 0.000 0.980 173 K CA -0.580 55.767 56.287 0.101 0.000 0.849 173 K CB 2.326 34.923 32.500 0.162 0.000 1.098 173 K HN 0.213 nan 8.250 nan 0.000 0.445 174 V N 3.015 123.054 119.914 0.208 0.000 2.709 174 V HA 0.195 4.319 4.120 0.005 0.000 0.308 174 V C -0.158 176.114 176.094 0.296 0.000 1.062 174 V CA -1.231 61.219 62.300 0.251 0.000 0.901 174 V CB 1.864 33.899 31.823 0.353 0.000 1.003 174 V HN 0.607 nan 8.190 nan 0.000 0.425 175 V N 0.968 121.035 119.914 0.255 0.000 2.599 175 V HA 0.173 4.296 4.120 0.005 0.000 0.300 175 V C 0.788 177.127 176.094 0.409 0.000 1.034 175 V CA 0.391 62.858 62.300 0.278 0.000 1.115 175 V CB 0.132 32.089 31.823 0.223 0.000 0.934 175 V HN 0.966 nan 8.190 nan 0.000 0.485 176 H N 2.986 122.173 119.070 0.194 0.000 2.652 176 H HA 0.212 4.771 4.556 0.005 0.000 0.274 176 H C 1.166 176.582 175.328 0.147 0.000 1.021 176 H CA 0.503 56.658 56.048 0.179 0.000 1.187 176 H CB 0.324 30.089 29.762 0.006 0.000 1.505 176 H HN 0.957 nan 8.280 nan 0.000 0.530 177 D N -0.740 119.748 120.400 0.147 0.000 2.388 177 D HA 0.042 4.685 4.640 0.005 0.000 0.221 177 D C -0.200 176.169 176.300 0.116 0.000 1.133 177 D CA -0.150 53.892 54.000 0.069 0.000 0.831 177 D CB -0.019 40.821 40.800 0.067 0.000 0.962 177 D HN 0.280 nan 8.370 nan 0.000 0.502 178 Q N 0.447 120.363 119.800 0.194 0.000 2.321 178 Q HA 0.533 4.876 4.340 0.005 0.000 0.270 178 Q C -0.832 175.286 176.000 0.197 0.000 1.032 178 Q CA -1.047 54.897 55.803 0.235 0.000 0.784 178 Q CB 3.160 32.137 28.738 0.399 0.000 1.264 178 Q HN 0.166 nan 8.270 nan 0.000 0.448 179 V N -1.146 118.776 119.914 0.014 0.000 2.914 179 V HA 1.054 5.178 4.120 0.005 0.000 0.314 179 V C -0.224 175.467 176.094 -0.671 0.000 1.084 179 V CA -0.132 62.019 62.300 -0.249 0.000 0.963 179 V CB 1.696 33.330 31.823 -0.314 0.000 1.025 179 V HN 0.863 nan 8.190 nan 0.000 0.432 180 G N 1.842 109.892 108.800 -1.249 0.000 2.450 180 G HA2 0.634 4.597 3.960 0.005 0.000 0.273 180 G HA3 0.634 4.597 3.960 0.005 0.000 0.273 180 G C -0.900 172.972 174.900 -1.713 0.000 1.221 180 G CA 0.110 44.155 45.100 -1.758 0.000 0.900 180 G HN 1.143 nan 8.290 nan 0.000 0.483 181 T N 2.169 115.686 114.554 -1.728 0.000 3.011 181 T HA 0.592 4.945 4.350 0.005 0.000 0.303 181 T C -3.055 171.141 174.700 -0.840 0.000 0.997 181 T CA -0.664 60.760 62.100 -1.126 0.000 1.007 181 T CB 2.403 70.883 68.868 -0.647 0.000 1.017 181 T HN 0.326 nan 8.240 nan 0.000 0.443 182 P HA 0.299 nan 4.420 nan 0.000 0.265 182 P C -0.609 176.651 177.300 -0.067 0.000 1.193 182 P CA -0.013 62.868 63.100 -0.363 0.000 0.765 182 P CB 0.380 31.479 31.700 -1.001 0.000 0.823 183 T N 1.532 116.092 114.554 0.010 0.000 2.879 183 T HA 0.342 4.695 4.350 0.005 0.000 0.290 183 T C -0.363 173.976 174.700 -0.601 0.000 0.993 183 T CA -0.511 61.489 62.100 -0.168 0.000 0.975 183 T CB 1.056 69.854 68.868 -0.117 0.000 0.981 183 T HN 0.197 nan 8.240 nan 0.000 0.439 184 S N 1.351 116.657 115.700 -0.656 0.000 2.586 184 S HA 0.277 4.751 4.470 0.005 0.000 0.274 184 S C 1.760 176.102 174.600 -0.430 0.000 1.281 184 S CA -0.235 57.416 58.200 -0.915 0.000 1.035 184 S CB 0.649 63.624 63.200 -0.374 0.000 0.962 184 S HN 0.853 nan 8.310 nan 0.000 0.512 185 T N 2.143 116.487 114.554 -0.349 0.000 2.929 185 T HA -0.075 4.278 4.350 0.005 0.000 0.271 185 T C 1.714 176.360 174.700 -0.090 0.000 1.085 185 T CA 1.267 63.274 62.100 -0.156 0.000 1.125 185 T CB -0.474 68.340 68.868 -0.089 0.000 0.874 185 T HN 0.389 nan 8.240 nan 0.000 0.494 186 V N 2.384 122.252 119.914 -0.077 0.000 2.295 186 V HA -0.172 3.951 4.120 0.005 0.000 0.246 186 V C 2.381 178.453 176.094 -0.036 0.000 1.049 186 V CA 2.231 64.516 62.300 -0.025 0.000 1.024 186 V CB -0.774 31.059 31.823 0.017 0.000 0.648 186 V HN 0.485 nan 8.190 nan 0.000 0.447 187 D N -0.258 120.110 120.400 -0.053 0.000 2.149 187 D HA -0.140 4.503 4.640 0.005 0.000 0.201 187 D C 1.889 178.157 176.300 -0.053 0.000 0.972 187 D CA 0.847 54.820 54.000 -0.045 0.000 0.835 187 D CB -0.184 40.591 40.800 -0.042 0.000 0.966 187 D HN 0.301 nan 8.370 nan 0.000 0.476 188 L N 0.836 122.021 121.223 -0.065 0.000 2.017 188 L HA -0.033 4.310 4.340 0.005 0.000 0.208 188 L C 2.017 178.855 176.870 -0.053 0.000 1.073 188 L CA 1.634 56.443 54.840 -0.053 0.000 0.745 188 L CB -0.828 41.200 42.059 -0.051 0.000 0.894 188 L HN 0.023 nan 8.230 nan 0.000 0.432 189 A N -0.561 122.229 122.820 -0.050 0.000 1.930 189 A HA -0.193 4.131 4.320 0.005 0.000 0.217 189 A C 2.417 179.964 177.584 -0.061 0.000 1.175 189 A CA 1.602 53.610 52.037 -0.048 0.000 0.627 189 A CB -0.516 18.464 19.000 -0.032 0.000 0.815 189 A HN 0.495 nan 8.150 nan 0.000 0.443 190 R N -0.779 119.688 120.500 -0.056 0.000 2.081 190 R HA -0.090 4.254 4.340 0.005 0.000 0.235 190 R C 2.044 178.289 176.300 -0.091 0.000 1.131 190 R CA 1.502 57.565 56.100 -0.062 0.000 0.960 190 R CB -0.536 29.736 30.300 -0.046 0.000 0.856 190 R HN 0.384 nan 8.270 nan 0.000 0.436 191 V N 0.316 120.173 119.914 -0.096 0.000 2.307 191 V HA -0.217 3.907 4.120 0.005 0.000 0.245 191 V C 2.324 178.298 176.094 -0.199 0.000 1.045 191 V CA 1.553 63.770 62.300 -0.138 0.000 1.024 191 V CB -0.270 31.486 31.823 -0.111 0.000 0.651 191 V HN 0.135 nan 8.190 nan 0.000 0.449 192 V N -0.054 119.764 119.914 -0.161 0.000 2.282 192 V HA -0.302 3.822 4.120 0.005 0.000 0.249 192 V C 2.254 178.204 176.094 -0.240 0.000 1.057 192 V CA 2.334 64.517 62.300 -0.194 0.000 1.032 192 V CB -0.519 31.233 31.823 -0.118 0.000 0.645 192 V HN 0.464 nan 8.190 nan 0.000 0.447 193 L N -0.525 120.595 121.223 -0.172 0.000 2.217 193 L HA -0.117 4.226 4.340 0.005 0.000 0.211 193 L C 2.510 179.274 176.870 -0.177 0.000 1.107 193 L CA 1.358 56.102 54.840 -0.159 0.000 0.783 193 L CB -0.591 41.408 42.059 -0.100 0.000 0.919 193 L HN 0.327 nan 8.230 nan 0.000 0.442 194 K N 0.823 121.115 120.400 -0.179 0.000 2.002 194 K HA -0.181 4.142 4.320 0.005 0.000 0.209 194 K C 2.100 178.559 176.600 -0.235 0.000 1.048 194 K CA 2.138 58.320 56.287 -0.176 0.000 0.930 194 K CB -0.123 32.281 32.500 -0.160 0.000 0.714 194 K HN 0.257 nan 8.250 nan 0.000 0.438 195 V N -0.575 119.131 119.914 -0.348 0.000 2.407 195 V HA -0.210 3.914 4.120 0.005 0.000 0.248 195 V C 2.242 178.085 176.094 -0.419 0.000 1.055 195 V CA 1.601 63.654 62.300 -0.410 0.000 1.049 195 V CB -0.714 30.740 31.823 -0.616 0.000 0.662 195 V HN 0.273 nan 8.190 nan 0.000 0.455 196 I N 0.675 120.900 120.570 -0.575 0.000 2.163 196 I HA -0.238 3.935 4.170 0.005 0.000 0.243 196 I C 2.708 178.717 176.117 -0.180 0.000 1.085 196 I CA 2.361 63.392 61.300 -0.449 0.000 1.347 196 I CB -0.665 37.122 38.000 -0.354 0.000 1.044 196 I HN 0.379 nan 8.210 nan 0.000 0.408 197 D N 0.795 121.099 120.400 -0.161 0.000 2.123 197 D HA -0.204 4.439 4.640 0.005 0.000 0.196 197 D C 1.878 178.131 176.300 -0.078 0.000 0.992 197 D CA 1.409 55.352 54.000 -0.095 0.000 0.833 197 D CB 0.068 40.814 40.800 -0.090 0.000 0.954 197 D HN 0.468 nan 8.370 nan 0.000 0.455 198 E N 0.227 120.367 120.200 -0.100 0.000 2.435 198 E HA -0.008 4.345 4.350 0.005 0.000 0.195 198 E C 0.144 176.691 176.600 -0.088 0.000 1.029 198 E CA -0.028 56.326 56.400 -0.077 0.000 0.865 198 E CB 0.217 29.871 29.700 -0.077 0.000 0.833 198 E HN 0.169 nan 8.360 nan 0.000 0.510 199 K N 1.310 121.629 120.400 -0.134 0.000 3.148 199 K HA -0.185 4.138 4.320 0.005 0.000 0.267 199 K C -0.379 175.950 176.600 -0.451 0.000 0.996 199 K CA 0.165 56.234 56.287 -0.362 0.000 0.737 199 K CB -1.428 30.940 32.500 -0.220 0.000 1.308 199 K HN 0.063 nan 8.250 nan 0.000 0.470 200 N N 1.489 120.098 118.700 -0.153 0.000 3.034 200 N HA 0.087 4.830 4.740 0.005 0.000 0.265 200 N C -0.874 174.755 175.510 0.198 0.000 1.166 200 N CA -0.110 52.964 53.050 0.040 0.000 1.081 200 N CB 0.119 38.646 38.487 0.066 0.000 1.378 200 N HN 0.097 nan 8.380 nan 0.000 0.520 201 Y N 0.753 121.079 120.300 0.044 0.000 2.314 201 Y HA 0.525 5.078 4.550 0.005 0.000 0.334 201 Y C 1.686 177.490 175.900 -0.160 0.000 1.266 201 Y CA 0.788 58.686 58.100 -0.336 0.000 1.391 201 Y CB 0.891 39.007 38.460 -0.574 0.000 1.306 201 Y HN 0.529 nan 8.280 nan 0.000 0.558 202 G N -0.012 108.674 108.800 -0.190 0.000 2.293 202 G HA2 0.058 4.022 3.960 0.005 0.000 0.282 202 G HA3 0.058 4.022 3.960 0.005 0.000 0.282 202 G C -1.323 173.593 174.900 0.028 0.000 1.299 202 G CA -0.979 43.995 45.100 -0.210 0.000 1.018 202 G HN 0.531 nan 8.290 nan 0.000 0.478 203 T N 0.955 115.412 114.554 -0.161 0.000 2.771 203 T HA 0.685 5.038 4.350 0.005 0.000 0.281 203 T C -1.070 173.355 174.700 -0.459 0.000 0.982 203 T CA 0.118 62.173 62.100 -0.074 0.000 0.978 203 T CB 0.687 69.549 68.868 -0.010 0.000 0.930 203 T HN 0.454 nan 8.240 nan 0.000 0.447 204 F N 1.243 121.233 119.950 0.068 0.000 2.540 204 F HA 0.392 4.922 4.527 0.005 0.000 0.317 204 F C 0.747 176.638 175.800 0.151 0.000 1.104 204 F CA -1.058 56.963 58.000 0.035 0.000 0.913 204 F CB 1.420 40.457 39.000 0.061 0.000 1.170 204 F HN 0.581 nan 8.300 nan 0.000 0.450 205 H N 0.902 120.080 119.070 0.181 0.000 2.548 205 H HA 0.429 4.988 4.556 0.005 0.000 0.331 205 H C -0.837 174.566 175.328 0.126 0.000 1.093 205 H CA -0.478 55.651 56.048 0.134 0.000 1.367 205 H CB 1.551 31.361 29.762 0.079 0.000 1.455 205 H HN 0.630 nan 8.280 nan 0.000 0.519 206 C N 4.479 123.895 119.300 0.193 0.000 3.362 206 C HA 0.254 4.718 4.460 0.005 0.000 0.276 206 C C 0.127 175.129 174.990 0.021 0.000 1.102 206 C CA -0.358 58.716 59.018 0.093 0.000 1.361 206 C CB -1.342 26.440 27.740 0.070 0.000 1.822 206 C HN 0.951 nan 8.230 nan 0.000 0.538 207 T N 0.643 115.187 114.554 -0.016 0.000 2.940 207 T HA 0.644 4.997 4.350 0.005 0.000 0.288 207 T C 0.458 175.122 174.700 -0.059 0.000 1.045 207 T CA -0.501 61.552 62.100 -0.079 0.000 1.018 207 T CB 0.890 69.652 68.868 -0.176 0.000 1.151 207 T HN 0.615 nan 8.240 nan 0.000 0.529 208 C N 1.514 120.774 119.300 -0.067 0.000 2.745 208 C HA 0.289 4.752 4.460 0.005 0.000 0.387 208 C C 1.185 176.173 174.990 -0.002 0.000 1.312 208 C CA -0.454 58.559 59.018 -0.009 0.000 2.204 208 C CB -0.525 27.247 27.740 0.054 0.000 2.686 208 C HN 0.845 nan 8.230 nan 0.000 0.705 209 K N 1.250 121.675 120.400 0.042 0.000 2.258 209 K HA 0.496 4.820 4.320 0.005 0.000 0.264 209 K C 0.604 177.271 176.600 0.111 0.000 1.007 209 K CA 0.870 57.183 56.287 0.045 0.000 0.941 209 K CB 0.260 32.784 32.500 0.040 0.000 0.966 209 K HN 1.107 nan 8.250 nan 0.000 0.480 210 G N 1.097 109.939 108.800 0.070 0.000 2.549 210 G HA2 -0.122 3.842 3.960 0.005 0.000 0.404 210 G HA3 -0.122 3.842 3.960 0.005 0.000 0.404 210 G C -1.353 173.522 174.900 -0.042 0.000 1.292 210 G CA -0.515 44.664 45.100 0.132 0.000 0.935 210 G HN 0.700 nan 8.290 nan 0.000 0.512 211 I N -0.394 120.143 120.570 -0.055 0.000 2.743 211 I HA 0.636 4.809 4.170 0.005 0.000 0.292 211 I C 0.034 175.990 176.117 -0.268 0.000 1.343 211 I CA -0.195 60.931 61.300 -0.289 0.000 1.038 211 I CB 1.466 39.340 38.000 -0.209 0.000 1.311 211 I HN 1.924 nan 8.210 nan 0.000 0.426 212 C N 2.989 121.990 119.300 -0.498 0.000 3.320 212 C HA 0.836 5.299 4.460 0.005 0.000 0.335 212 C C 0.000 174.849 174.990 -0.236 0.000 1.430 212 C CA -0.082 58.758 59.018 -0.296 0.000 1.271 212 C CB 1.014 28.526 27.740 -0.380 0.000 1.609 212 C HN 0.951 nan 8.230 nan 0.000 0.457 213 S N -0.447 115.278 115.700 0.043 0.000 2.693 213 S HA 0.512 4.985 4.470 0.005 0.000 0.276 213 S C 0.378 175.113 174.600 0.225 0.000 1.192 213 S CA -0.349 57.972 58.200 0.202 0.000 0.994 213 S CB 0.403 63.863 63.200 0.433 0.000 1.012 213 S HN 0.943 nan 8.310 nan 0.000 0.550 214 W N -0.417 121.001 121.300 0.197 0.000 2.342 214 W HA -0.087 4.576 4.660 0.005 0.000 0.297 214 W C 2.254 178.876 176.519 0.171 0.000 1.213 214 W CA 1.046 58.340 57.345 -0.085 0.000 1.251 214 W CB -0.636 28.596 29.460 -0.380 0.000 1.136 214 W HN 0.936 nan 8.180 nan 0.000 0.526 215 Y N 1.941 122.474 120.300 0.388 0.000 2.097 215 Y HA -0.316 4.237 4.550 0.005 0.000 0.282 215 Y C 2.074 178.126 175.900 0.254 0.000 1.152 215 Y CA 2.279 60.542 58.100 0.272 0.000 1.136 215 Y CB -0.794 37.743 38.460 0.128 0.000 0.975 215 Y HN -0.152 nan 8.280 nan 0.000 0.498 216 D N -0.143 120.351 120.400 0.156 0.000 2.144 216 D HA -0.203 4.440 4.640 0.005 0.000 0.199 216 D C 2.084 178.531 176.300 0.245 0.000 0.984 216 D CA 1.243 55.309 54.000 0.110 0.000 0.834 216 D CB -0.669 40.292 40.800 0.269 0.000 0.955 216 D HN 0.368 nan 8.370 nan 0.000 0.465 217 F N 2.098 122.077 119.950 0.048 0.000 2.102 217 F HA -0.114 4.416 4.527 0.005 0.000 0.298 217 F C 2.266 178.163 175.800 0.162 0.000 1.105 217 F CA 1.119 59.176 58.000 0.094 0.000 1.239 217 F CB -0.874 38.124 39.000 -0.002 0.000 0.991 217 F HN -0.072 nan 8.300 nan 0.000 0.474 218 A N -0.009 122.947 122.820 0.226 0.000 1.877 218 A HA -0.141 4.182 4.320 0.005 0.000 0.216 218 A C 2.444 179.904 177.584 -0.206 0.000 1.186 218 A CA 2.100 54.046 52.037 -0.151 0.000 0.620 218 A CB -1.373 17.636 19.000 0.015 0.000 0.822 218 A HN 0.234 nan 8.150 nan 0.000 0.443 219 V N 0.063 119.926 119.914 -0.085 0.000 2.332 219 V HA -0.259 3.864 4.120 0.005 0.000 0.248 219 V C 2.611 178.739 176.094 0.056 0.000 1.055 219 V CA 2.521 64.804 62.300 -0.028 0.000 1.038 219 V CB -0.681 31.009 31.823 -0.221 0.000 0.651 219 V HN 0.759 nan 8.190 nan 0.000 0.450 220 E N 0.322 120.596 120.200 0.124 0.000 2.107 220 E HA -0.152 4.201 4.350 0.005 0.000 0.191 220 E C 1.957 178.604 176.600 0.077 0.000 0.982 220 E CA 1.291 57.782 56.400 0.151 0.000 0.809 220 E CB -0.331 29.547 29.700 0.297 0.000 0.756 220 E HN 0.589 nan 8.360 nan 0.000 0.459 221 I N -0.060 120.500 120.570 -0.017 0.000 2.151 221 I HA -0.278 3.896 4.170 0.005 0.000 0.243 221 I C 1.676 177.687 176.117 -0.177 0.000 1.080 221 I CA 1.122 62.303 61.300 -0.199 0.000 1.339 221 I CB -0.291 37.381 38.000 -0.548 0.000 1.039 221 I HN 0.132 nan 8.210 nan 0.000 0.409 222 F N 0.300 120.246 119.950 -0.006 0.000 2.259 222 F HA -0.066 4.464 4.527 0.005 0.000 0.298 222 F C 2.587 178.384 175.800 -0.005 0.000 1.088 222 F CA 0.936 58.924 58.000 -0.020 0.000 1.358 222 F CB -0.888 38.092 39.000 -0.033 0.000 1.040 222 F HN -0.056 nan 8.300 nan 0.000 0.505 223 R N 0.667 121.265 120.500 0.162 0.000 2.091 223 R HA -0.164 4.179 4.340 0.005 0.000 0.238 223 R C 2.109 178.448 176.300 0.065 0.000 1.136 223 R CA 1.463 57.619 56.100 0.094 0.000 0.959 223 R CB -0.535 29.805 30.300 0.067 0.000 0.856 223 R HN 0.306 nan 8.270 nan 0.000 0.437 224 L N -0.166 121.089 121.223 0.052 0.000 2.109 224 L HA -0.107 4.236 4.340 0.005 0.000 0.207 224 L C 2.438 179.329 176.870 0.035 0.000 1.086 224 L CA 1.722 56.582 54.840 0.033 0.000 0.760 224 L CB -0.327 41.749 42.059 0.027 0.000 0.910 224 L HN 0.411 nan 8.230 nan 0.000 0.437 225 T N -4.331 110.255 114.554 0.054 0.000 3.054 225 T HA 0.169 4.522 4.350 0.005 0.000 0.259 225 T C 1.527 176.261 174.700 0.056 0.000 1.092 225 T CA 0.562 62.694 62.100 0.052 0.000 1.121 225 T CB 0.406 69.320 68.868 0.077 0.000 0.912 225 T HN 0.429 nan 8.240 nan 0.000 0.489 226 G N 1.480 110.324 108.800 0.073 0.000 2.157 226 G HA2 -0.206 3.757 3.960 0.005 0.000 0.248 226 G HA3 -0.206 3.757 3.960 0.005 0.000 0.248 226 G C 0.052 174.979 174.900 0.044 0.000 0.979 226 G CA -0.059 45.071 45.100 0.051 0.000 0.650 226 G HN 0.647 nan 8.290 nan 0.000 0.529 227 I N 1.387 122.004 120.570 0.077 0.000 2.618 227 I HA 0.173 4.346 4.170 0.005 0.000 0.284 227 I C 0.264 176.333 176.117 -0.080 0.000 1.146 227 I CA -0.067 61.240 61.300 0.012 0.000 1.425 227 I CB 0.710 38.752 38.000 0.069 0.000 1.383 227 I HN 0.058 nan 8.210 nan 0.000 0.562 228 D N 7.025 127.362 120.400 -0.105 0.000 2.411 228 D HA 0.388 5.032 4.640 0.005 0.000 0.225 228 D C -1.037 175.146 176.300 -0.195 0.000 1.156 228 D CA 0.070 54.001 54.000 -0.114 0.000 0.874 228 D CB 0.869 41.629 40.800 -0.066 0.000 1.034 228 D HN 0.197 nan 8.370 nan 0.000 0.502 229 V N 2.561 122.308 119.914 -0.278 0.000 2.851 229 V HA 0.417 4.540 4.120 0.005 0.000 0.307 229 V C -1.307 174.655 176.094 -0.220 0.000 1.129 229 V CA -0.853 61.245 62.300 -0.335 0.000 0.932 229 V CB 2.167 33.574 31.823 -0.694 0.000 1.024 229 V HN 0.240 nan 8.190 nan 0.000 0.426 230 K N 5.180 125.510 120.400 -0.115 0.000 2.262 230 K HA 0.655 4.978 4.320 0.005 0.000 0.282 230 K C -0.906 175.703 176.600 0.015 0.000 1.066 230 K CA -0.229 56.042 56.287 -0.026 0.000 0.901 230 K CB 0.784 33.284 32.500 0.000 0.000 1.089 230 K HN 0.820 nan 8.250 nan 0.000 0.476 231 V N 4.361 124.333 119.914 0.096 0.000 2.439 231 V HA 0.402 4.525 4.120 0.005 0.000 0.282 231 V C 0.406 176.682 176.094 0.303 0.000 1.039 231 V CA -0.548 61.876 62.300 0.206 0.000 0.913 231 V CB 1.816 33.794 31.823 0.258 0.000 0.983 231 V HN 0.943 nan 8.190 nan 0.000 0.460 232 T N 7.235 121.936 114.554 0.246 0.000 2.797 232 T HA 0.452 4.805 4.350 0.005 0.000 0.279 232 T C -2.680 172.063 174.700 0.072 0.000 0.991 232 T CA -1.161 61.023 62.100 0.141 0.000 0.979 232 T CB 1.924 70.844 68.868 0.087 0.000 0.943 232 T HN 0.491 nan 8.240 nan 0.000 0.444 233 P HA 0.360 nan 4.420 nan 0.000 0.276 233 P C -0.388 176.870 177.300 -0.069 0.000 1.230 233 P CA -0.428 62.421 63.100 -0.419 0.000 0.776 233 P CB 0.237 31.376 31.700 -0.936 0.000 0.888 234 C N 1.011 120.350 119.300 0.066 0.000 3.235 234 C HA 0.916 5.379 4.460 0.005 0.000 0.351 234 C C 0.433 175.499 174.990 0.126 0.000 1.520 234 C CA -0.457 58.624 59.018 0.105 0.000 1.474 234 C CB 1.339 29.183 27.740 0.172 0.000 2.019 234 C HN 0.658 nan 8.230 nan 0.000 0.446 235 T N -2.170 112.443 114.554 0.100 0.000 2.936 235 T HA 0.447 4.800 4.350 0.005 0.000 0.282 235 T C 0.712 175.472 174.700 0.100 0.000 1.003 235 T CA 0.184 62.337 62.100 0.089 0.000 1.005 235 T CB 0.972 69.868 68.868 0.047 0.000 1.097 235 T HN 0.764 nan 8.240 nan 0.000 0.532 236 T N 0.524 115.132 114.554 0.091 0.000 2.867 236 T HA -0.062 4.291 4.350 0.005 0.000 0.268 236 T C 2.097 176.832 174.700 0.059 0.000 1.057 236 T CA 1.389 63.542 62.100 0.090 0.000 1.136 236 T CB -0.295 68.624 68.868 0.084 0.000 0.874 236 T HN 0.677 nan 8.240 nan 0.000 0.466 237 E N 0.959 121.174 120.200 0.025 0.000 2.204 237 E HA -0.094 4.259 4.350 0.005 0.000 0.194 237 E C 2.182 178.740 176.600 -0.071 0.000 0.989 237 E CA 0.609 57.002 56.400 -0.012 0.000 0.824 237 E CB -0.282 29.408 29.700 -0.017 0.000 0.756 237 E HN 0.694 nan 8.360 nan 0.000 0.477 238 E N -1.564 118.570 120.200 -0.110 0.000 2.204 238 E HA -0.069 4.284 4.350 0.005 0.000 0.195 238 E C -0.276 175.953 176.600 -0.619 0.000 0.990 238 E CA 0.698 56.891 56.400 -0.346 0.000 0.821 238 E CB 0.102 29.614 29.700 -0.313 0.000 0.750 238 E HN 0.301 nan 8.360 nan 0.000 0.477 239 F N 0.639 120.590 119.950 0.002 0.000 2.710 239 F HA 0.251 4.781 4.527 0.005 0.000 0.345 239 F C -2.228 173.565 175.800 -0.012 0.000 1.362 239 F CA -2.517 55.478 58.000 -0.009 0.000 1.175 239 F CB 1.023 40.014 39.000 -0.016 0.000 1.561 239 F HN -0.160 nan 8.300 nan 0.000 0.593 240 P HA 0.399 nan 4.420 nan 0.000 0.275 240 P C -0.310 177.028 177.300 0.063 0.000 1.228 240 P CA -0.340 62.801 63.100 0.068 0.000 0.786 240 P CB 1.405 33.125 31.700 0.034 0.000 0.927 241 R N 2.032 122.558 120.500 0.044 0.000 2.837 241 R HA 0.367 4.710 4.340 0.005 0.000 0.271 241 R C -1.752 174.561 176.300 0.022 0.000 0.993 241 R CA -1.976 54.139 56.100 0.025 0.000 0.931 241 R CB 0.083 30.390 30.300 0.010 0.000 1.206 241 R HN 0.217 nan 8.270 nan 0.000 0.474 242 P HA -0.060 nan 4.420 nan 0.000 0.216 242 P C -0.182 177.127 177.300 0.015 0.000 1.150 242 P CA 1.184 64.290 63.100 0.010 0.000 0.837 242 P CB 0.263 31.960 31.700 -0.005 0.000 0.786 243 A N -0.032 122.797 122.820 0.015 0.000 2.290 243 A HA 0.300 4.623 4.320 0.005 0.000 0.310 243 A C -0.050 177.585 177.584 0.086 0.000 1.202 243 A CA -0.586 51.476 52.037 0.042 0.000 0.837 243 A CB 0.236 19.253 19.000 0.028 0.000 1.139 243 A HN -0.032 nan 8.150 nan 0.000 0.509 244 K N 1.969 122.428 120.400 0.098 0.000 2.416 244 K HA 0.192 4.515 4.320 0.005 0.000 0.283 244 K C -0.162 176.523 176.600 0.142 0.000 1.037 244 K CA 0.551 56.898 56.287 0.100 0.000 0.995 244 K CB 0.525 33.074 32.500 0.081 0.000 0.938 244 K HN 0.623 nan 8.250 nan 0.000 0.475 245 R N 3.190 123.754 120.500 0.107 0.000 2.532 245 R HA 0.304 4.647 4.340 0.005 0.000 0.295 245 R C -2.368 173.935 176.300 0.004 0.000 0.968 245 R CA -1.969 54.172 56.100 0.069 0.000 0.916 245 R CB 1.015 31.396 30.300 0.135 0.000 1.124 245 R HN 0.399 nan 8.270 nan 0.000 0.463 246 P HA 0.098 nan 4.420 nan 0.000 0.275 246 P C -0.228 177.104 177.300 0.053 0.000 1.227 246 P CA -0.339 62.738 63.100 -0.038 0.000 0.781 246 P CB 0.859 32.492 31.700 -0.112 0.000 0.906 247 K N 1.219 121.664 120.400 0.075 0.000 2.097 247 K HA -0.108 4.216 4.320 0.005 0.000 0.205 247 K C 0.091 176.765 176.600 0.123 0.000 1.050 247 K CA 1.524 57.873 56.287 0.104 0.000 0.938 247 K CB -0.082 32.473 32.500 0.091 0.000 0.718 247 K HN 0.499 nan 8.250 nan 0.000 0.442 248 Y N 0.678 120.956 120.300 -0.036 0.000 2.333 248 Y HA 0.090 4.643 4.550 0.005 0.000 0.324 248 Y C -0.656 175.168 175.900 -0.128 0.000 1.033 248 Y CA -0.954 57.092 58.100 -0.089 0.000 1.224 248 Y CB 1.363 39.764 38.460 -0.097 0.000 1.120 248 Y HN -0.066 nan 8.280 nan 0.000 0.457 249 S N 3.253 118.738 115.700 -0.358 0.000 2.751 249 S HA 0.279 4.753 4.470 0.005 0.000 0.247 249 S C -0.854 173.434 174.600 -0.519 0.000 1.103 249 S CA -0.473 57.550 58.200 -0.295 0.000 1.090 249 S CB -0.328 62.771 63.200 -0.168 0.000 0.928 249 S HN 0.261 nan 8.310 nan 0.000 0.502 250 V N 2.909 122.377 119.914 -0.743 0.000 2.479 250 V HA 0.247 4.370 4.120 0.005 0.000 0.281 250 V C 0.122 176.013 176.094 -0.338 0.000 1.031 250 V CA -0.064 61.860 62.300 -0.627 0.000 1.038 250 V CB 0.414 31.828 31.823 -0.683 0.000 0.981 250 V HN 0.598 nan 8.190 nan 0.000 0.478 251 L N 5.896 126.924 121.223 -0.324 0.000 2.289 251 L HA 0.549 4.892 4.340 0.005 0.000 0.285 251 L C 0.492 177.322 176.870 -0.068 0.000 1.049 251 L CA -0.436 54.265 54.840 -0.232 0.000 0.804 251 L CB 1.098 42.937 42.059 -0.365 0.000 1.195 251 L HN 0.587 nan 8.230 nan 0.000 0.428 252 R N 2.156 122.686 120.500 0.049 0.000 2.390 252 R HA 0.145 4.489 4.340 0.005 0.000 0.291 252 R C -0.188 176.225 176.300 0.188 0.000 1.070 252 R CA -0.567 55.576 56.100 0.072 0.000 1.014 252 R CB 0.601 30.905 30.300 0.006 0.000 1.007 252 R HN 0.500 nan 8.270 nan 0.000 0.466 253 N N 3.699 122.490 118.700 0.151 0.000 3.303 253 N HA -0.004 4.739 4.740 0.005 0.000 0.304 253 N C -0.938 174.693 175.510 0.202 0.000 1.302 253 N CA 0.029 53.187 53.050 0.179 0.000 1.213 253 N CB -0.285 38.280 38.487 0.129 0.000 1.481 253 N HN 0.438 nan 8.380 nan 0.000 0.546 257 E N 1.258 121.506 120.200 0.080 0.000 2.118 257 E HA -0.152 4.201 4.350 0.005 0.000 0.195 257 E C 1.866 178.466 176.600 0.000 0.000 0.992 257 E CA 1.453 57.888 56.400 0.059 0.000 0.804 257 E CB 0.082 29.858 29.700 0.125 0.000 0.741 257 E HN 0.431 nan 8.360 nan 0.000 0.458 258 L N 0.503 121.678 121.223 -0.080 0.000 2.492 258 L HA -0.023 4.320 4.340 0.005 0.000 0.223 258 L C 2.057 178.906 176.870 -0.034 0.000 1.132 258 L CA 0.784 55.553 54.840 -0.118 0.000 0.850 258 L CB -0.331 41.570 42.059 -0.264 0.000 0.966 258 L HN 0.297 nan 8.230 nan 0.000 0.454 259 T N -5.234 109.331 114.554 0.019 0.000 2.709 259 T HA 0.016 4.369 4.350 0.005 0.000 0.174 259 T C 1.269 175.993 174.700 0.039 0.000 0.774 259 T CA 0.634 62.764 62.100 0.051 0.000 1.309 259 T CB -0.151 68.791 68.868 0.123 0.000 2.586 259 T HN 0.047 nan 8.240 nan 0.000 0.401 260 T N -0.871 113.710 114.554 0.044 0.000 3.134 260 T HA 0.571 4.924 4.350 0.005 0.000 0.260 260 T C 0.913 175.616 174.700 0.006 0.000 1.027 260 T CA 0.148 62.257 62.100 0.013 0.000 0.913 260 T CB -0.422 68.442 68.868 -0.007 0.000 1.046 260 T HN 1.624 nan 8.240 nan 0.000 0.553 261 G N 1.327 110.139 108.800 0.020 0.000 3.069 261 G HA2 0.046 4.009 3.960 0.005 0.000 0.686 261 G HA3 0.046 4.009 3.960 0.005 0.000 0.686 261 G C -1.124 173.786 174.900 0.018 0.000 1.161 261 G CA -0.862 44.248 45.100 0.018 0.000 0.804 261 G HN 0.292 nan 8.290 nan 0.000 0.608 262 D N 1.654 122.073 120.400 0.032 0.000 2.455 262 D HA 0.244 4.887 4.640 0.005 0.000 0.234 262 D C 2.015 178.324 176.300 0.015 0.000 1.224 262 D CA -0.177 53.842 54.000 0.033 0.000 0.999 262 D CB -0.157 40.674 40.800 0.051 0.000 1.072 262 D HN 0.723 nan 8.370 nan 0.000 0.514 263 I N 0.535 121.104 120.570 -0.001 0.000 3.564 263 I HA 0.062 4.235 4.170 0.005 0.000 0.294 263 I C 0.759 176.872 176.117 -0.005 0.000 1.289 263 I CA -0.318 60.978 61.300 -0.008 0.000 1.325 263 I CB -0.718 37.268 38.000 -0.022 0.000 1.039 263 I HN 0.135 nan 8.210 nan 0.000 0.474 264 T N -0.044 114.510 114.554 0.000 0.000 2.856 264 T HA 0.352 4.705 4.350 0.005 0.000 0.306 264 T C 0.297 175.003 174.700 0.010 0.000 1.062 264 T CA -0.456 61.645 62.100 0.001 0.000 1.083 264 T CB 1.059 69.928 68.868 0.003 0.000 0.984 264 T HN 0.364 nan 8.240 nan 0.000 0.542 265 R N 0.460 120.968 120.500 0.015 0.000 2.691 265 R HA 0.377 4.720 4.340 0.005 0.000 0.259 265 R C 0.128 176.447 176.300 0.031 0.000 1.048 265 R CA -1.021 55.090 56.100 0.018 0.000 1.086 265 R CB 0.697 31.008 30.300 0.018 0.000 1.166 265 R HN 0.653 nan 8.270 nan 0.000 0.526 266 E N 2.348 122.555 120.200 0.011 0.000 2.442 266 E HA -0.139 4.214 4.350 0.005 0.000 0.262 266 E C 0.999 177.610 176.600 0.019 0.000 1.004 266 E CA 0.216 56.616 56.400 0.001 0.000 0.928 266 E CB 0.368 30.022 29.700 -0.077 0.000 0.937 266 E HN 0.700 nan 8.360 nan 0.000 0.446 267 W N 4.691 125.963 121.300 -0.047 0.000 2.363 267 W HA -0.166 4.497 4.660 0.005 0.000 0.296 267 W C 0.909 177.428 176.519 0.000 0.000 1.212 267 W CA 0.582 57.899 57.345 -0.047 0.000 1.260 267 W CB -0.395 28.987 29.460 -0.131 0.000 1.131 267 W HN 0.390 nan 8.180 nan 0.000 0.530 268 K N 0.845 120.835 120.400 -0.684 0.000 2.148 268 K HA -0.183 4.140 4.320 0.005 0.000 0.204 268 K C 2.134 178.610 176.600 -0.208 0.000 1.050 268 K CA 1.762 57.668 56.287 -0.635 0.000 0.942 268 K CB -0.294 31.700 32.500 -0.844 0.000 0.724 268 K HN 0.215 nan 8.250 nan 0.000 0.446 269 E N 0.597 120.715 120.200 -0.137 0.000 2.047 269 E HA -0.138 4.216 4.350 0.005 0.000 0.191 269 E C 1.786 178.417 176.600 0.051 0.000 0.987 269 E CA 1.148 57.525 56.400 -0.038 0.000 0.799 269 E CB 0.163 29.841 29.700 -0.036 0.000 0.752 269 E HN 0.083 nan 8.360 nan 0.000 0.449 270 S N 0.792 116.553 115.700 0.102 0.000 2.368 270 S HA -0.165 4.308 4.470 0.005 0.000 0.225 270 S C 1.822 176.610 174.600 0.314 0.000 1.030 270 S CA 1.018 59.331 58.200 0.188 0.000 0.999 270 S CB -0.289 63.027 63.200 0.193 0.000 0.844 270 S HN 0.264 nan 8.310 nan 0.000 0.459 271 L N 2.055 123.466 121.223 0.314 0.000 2.027 271 L HA 0.044 4.387 4.340 0.005 0.000 0.206 271 L C 2.131 179.134 176.870 0.222 0.000 1.074 271 L CA 1.859 56.884 54.840 0.308 0.000 0.745 271 L CB -0.641 41.590 42.059 0.287 0.000 0.898 271 L HN 0.130 nan 8.230 nan 0.000 0.433 272 K N -0.426 120.048 120.400 0.124 0.000 2.063 272 K HA -0.275 4.049 4.320 0.005 0.000 0.208 272 K C 2.163 178.825 176.600 0.103 0.000 1.048 272 K CA 1.893 58.227 56.287 0.079 0.000 0.928 272 K CB -0.252 32.262 32.500 0.024 0.000 0.713 272 K HN 0.553 nan 8.250 nan 0.000 0.442 273 E N -0.616 119.664 120.200 0.134 0.000 2.110 273 E HA -0.249 4.104 4.350 0.005 0.000 0.193 273 E C 1.876 178.585 176.600 0.183 0.000 0.988 273 E CA 1.198 57.678 56.400 0.133 0.000 0.804 273 E CB -0.189 29.591 29.700 0.133 0.000 0.745 273 E HN 0.451 nan 8.360 nan 0.000 0.458 274 Y N 1.100 121.483 120.300 0.138 0.000 2.184 274 Y HA -0.164 4.389 4.550 0.005 0.000 0.290 274 Y C 2.076 178.029 175.900 0.089 0.000 1.129 274 Y CA 1.359 59.556 58.100 0.162 0.000 1.144 274 Y CB -0.165 38.483 38.460 0.314 0.000 0.995 274 Y HN 0.043 nan 8.280 nan 0.000 0.513 275 I N 0.578 121.160 120.570 0.020 0.000 2.208 275 I HA -0.301 3.873 4.170 0.005 0.000 0.245 275 I C 1.811 177.870 176.117 -0.096 0.000 1.097 275 I CA 1.653 62.898 61.300 -0.092 0.000 1.363 275 I CB -1.306 36.695 38.000 0.001 0.000 1.051 275 I HN 0.281 nan 8.210 nan 0.000 0.413 276 D N 0.773 121.153 120.400 -0.033 0.000 2.097 276 D HA -0.182 4.462 4.640 0.005 0.000 0.195 276 D C 2.180 178.449 176.300 -0.052 0.000 0.989 276 D CA 0.898 54.881 54.000 -0.028 0.000 0.827 276 D CB -0.430 40.372 40.800 0.003 0.000 0.966 276 D HN 0.178 nan 8.370 nan 0.000 0.456 277 L N 0.636 121.821 121.223 -0.064 0.000 2.042 277 L HA -0.147 4.196 4.340 0.005 0.000 0.210 277 L C 2.198 178.989 176.870 -0.131 0.000 1.076 277 L CA 1.431 56.226 54.840 -0.076 0.000 0.749 277 L CB -0.505 41.524 42.059 -0.049 0.000 0.893 277 L HN 0.047 nan 8.230 nan 0.000 0.432 278 L N -1.000 120.080 121.223 -0.239 0.000 2.046 278 L HA -0.166 4.177 4.340 0.005 0.000 0.208 278 L C 1.499 178.296 176.870 -0.122 0.000 1.077 278 L CA 0.874 55.579 54.840 -0.226 0.000 0.747 278 L CB -0.477 41.393 42.059 -0.315 0.000 0.896 278 L HN 0.471 nan 8.230 nan 0.000 0.432 279 Q N 0.000 119.742 119.800 -0.097 0.000 2.315 279 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 279 Q CA 0.000 55.769 55.803 -0.057 0.000 1.022 279 Q CB 0.000 28.713 28.738 -0.042 0.000 1.108 279 Q HN 0.000 nan 8.270 nan 0.000 0.481