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 2x5v_1_C DATA FIRST_RESID 1 DATA SEQUENCE CFEPPPATTT QTGFRGLSMG EVLHPATVKA KKERDAQYPP ALAAVKAEGP DATA SEQUENCE PVSQVYKNVK VLGNLTEAEF LRTMTAITEW VSPQEGCTYC HDENNLASEA DATA SEQUENCE KYPYVVARRM LEMTRAINTN WTQHVAQTGV TCYTCHRGTP LPPYVRYLEP DATA SEQUENCE TLPLNNRETP THVERVETRS GYVVRLAKYT AYSALNYDPF TMFLANDKRQ DATA SEQUENCE VRVVPQTALP LVGVSRGKER RPLSDAYATF ALMMSISDSL GTNCTFCHNA DATA SEQUENCE QTFESWGKKS TPQRAIAWWG IRMVRDLNMN YLAPLNASLP ASRLGRQGEA DATA SEQUENCE PQADCRTCHQ GVTKPLFGAS RLKDYPELGP IK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.594 174.990 -0.661 0.000 1.270 1 C CA 0.000 58.814 59.018 -0.339 0.000 1.963 1 C CB 0.000 27.620 27.740 -0.200 0.000 2.134 2 F N 0.880 120.793 119.950 -0.061 0.000 2.754 2 F HA 0.552 5.079 4.527 0.000 0.000 0.320 2 F C -0.659 175.077 175.800 -0.106 0.000 1.156 2 F CA -0.650 57.304 58.000 -0.077 0.000 0.950 2 F CB 0.783 39.751 39.000 -0.053 0.000 1.388 2 F HN -0.156 nan 8.300 nan 0.000 0.485 3 E N 1.880 122.145 120.200 0.108 0.000 2.224 3 E HA 0.405 4.755 4.350 -0.000 0.000 0.265 3 E C -2.549 174.060 176.600 0.015 0.000 0.878 3 E CA -1.929 54.406 56.400 -0.107 0.000 0.759 3 E CB 1.909 31.318 29.700 -0.486 0.000 1.164 3 E HN 0.198 nan 8.360 nan 0.000 0.414 4 P HA 0.263 nan 4.420 nan 0.000 0.277 4 P C -2.538 174.862 177.300 0.166 0.000 1.240 4 P CA -1.285 61.885 63.100 0.117 0.000 0.798 4 P CB 0.175 31.939 31.700 0.106 0.000 0.979 5 P HA 0.323 nan 4.420 nan 0.000 0.278 5 P C -2.129 175.202 177.300 0.051 0.000 1.266 5 P CA -1.126 62.019 63.100 0.075 0.000 0.807 5 P CB -0.781 30.939 31.700 0.034 0.000 1.094 6 P HA 0.458 nan 4.420 nan 0.000 0.276 6 P C -1.236 176.094 177.300 0.052 0.000 1.261 6 P CA -0.509 62.608 63.100 0.030 0.000 0.800 6 P CB 0.532 32.237 31.700 0.009 0.000 1.066 7 A N 0.259 123.110 122.820 0.052 0.000 2.355 7 A HA 0.582 4.902 4.320 -0.000 0.000 0.317 7 A C -0.185 177.421 177.584 0.037 0.000 1.094 7 A CA -0.528 51.551 52.037 0.069 0.000 0.764 7 A CB 0.694 19.741 19.000 0.078 0.000 1.230 7 A HN 0.470 nan 8.150 nan 0.000 0.448 8 T N 2.586 117.159 114.554 0.032 0.000 2.749 8 T HA 0.540 4.890 4.350 -0.000 0.000 0.295 8 T C 0.389 175.102 174.700 0.021 0.000 0.936 8 T CA 0.233 62.344 62.100 0.019 0.000 1.060 8 T CB 0.453 69.329 68.868 0.013 0.000 0.904 8 T HN 0.943 nan 8.240 nan 0.000 0.500 9 T N -0.093 114.471 114.554 0.016 0.000 2.893 9 T HA 0.805 5.155 4.350 -0.000 0.000 0.291 9 T C -0.065 174.645 174.700 0.016 0.000 1.028 9 T CA -0.871 61.238 62.100 0.016 0.000 0.995 9 T CB 2.031 70.909 68.868 0.016 0.000 1.051 9 T HN 0.622 nan 8.240 nan 0.000 0.470 10 T N -0.484 114.082 114.554 0.021 0.000 2.858 10 T HA 0.625 4.975 4.350 -0.000 0.000 0.285 10 T C -1.053 173.670 174.700 0.037 0.000 1.052 10 T CA -0.870 61.248 62.100 0.030 0.000 1.009 10 T CB 2.076 70.969 68.868 0.042 0.000 1.241 10 T HN 0.822 nan 8.240 nan 0.000 0.542 11 Q N 0.560 120.385 119.800 0.042 0.000 2.327 11 Q HA 0.456 4.796 4.340 -0.000 0.000 0.270 11 Q C 0.134 176.170 176.000 0.060 0.000 1.022 11 Q CA -0.548 55.277 55.803 0.038 0.000 0.773 11 Q CB 1.620 30.364 28.738 0.011 0.000 1.251 11 Q HN 1.007 nan 8.270 nan 0.000 0.457 12 T N -0.516 114.081 114.554 0.072 0.000 3.044 12 T HA 0.421 4.771 4.350 -0.000 0.000 0.260 12 T C 0.491 175.225 174.700 0.056 0.000 1.019 12 T CA 0.214 62.360 62.100 0.077 0.000 0.921 12 T CB 0.689 69.623 68.868 0.110 0.000 1.053 12 T HN 0.466 nan 8.240 nan 0.000 0.533 13 G N 0.449 109.284 108.800 0.058 0.000 2.733 13 G HA2 0.570 4.530 3.960 -0.000 0.000 0.288 13 G HA3 0.570 4.530 3.960 -0.000 0.000 0.288 13 G C -1.507 173.461 174.900 0.113 0.000 1.373 13 G CA -1.154 43.994 45.100 0.080 0.000 0.895 13 G HN 0.178 nan 8.290 nan 0.000 0.479 14 F N 2.315 122.260 119.950 -0.009 0.000 2.578 14 F HA 0.242 4.769 4.527 -0.000 0.000 0.376 14 F C 1.864 177.661 175.800 -0.005 0.000 1.085 14 F CA -0.700 57.296 58.000 -0.007 0.000 1.260 14 F CB 0.503 39.496 39.000 -0.012 0.000 1.095 14 F HN 0.549 nan 8.300 nan 0.000 0.573 15 R N 4.140 124.303 120.500 -0.561 0.000 2.474 15 R HA 0.173 4.513 4.340 -0.000 0.000 0.290 15 R C 0.814 176.977 176.300 -0.228 0.000 0.918 15 R CA 0.686 56.547 56.100 -0.399 0.000 1.130 15 R CB -0.924 29.072 30.300 -0.506 0.000 0.881 15 R HN 1.198 nan 8.270 nan 0.000 0.416 16 G N 2.286 111.028 108.800 -0.096 0.000 2.175 16 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 16 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 16 G C 0.437 175.346 174.900 0.016 0.000 0.982 16 G CA 0.173 45.256 45.100 -0.028 0.000 0.641 16 G HN 0.572 nan 8.290 nan 0.000 0.527 17 L N 0.439 121.680 121.223 0.029 0.000 2.529 17 L HA 0.345 4.685 4.340 -0.000 0.000 0.223 17 L C 1.942 178.822 176.870 0.016 0.000 1.113 17 L CA 0.906 55.769 54.840 0.038 0.000 0.861 17 L CB 0.242 42.340 42.059 0.065 0.000 1.012 17 L HN 0.641 nan 8.230 nan 0.000 0.461 18 S N 0.646 116.353 115.700 0.011 0.000 3.641 18 S HA -0.214 4.256 4.470 -0.000 0.000 0.346 18 S C 0.210 174.822 174.600 0.020 0.000 1.074 18 S CA 0.476 58.683 58.200 0.011 0.000 1.026 18 S CB -1.060 62.146 63.200 0.009 0.000 0.908 18 S HN 0.339 nan 8.310 nan 0.000 0.479 19 M N 1.190 120.805 119.600 0.026 0.000 2.129 19 M HA 0.616 5.096 4.480 -0.000 0.000 0.348 19 M C 0.624 176.956 176.300 0.054 0.000 1.116 19 M CA 0.418 55.742 55.300 0.040 0.000 1.022 19 M CB 1.768 34.390 32.600 0.037 0.000 1.599 19 M HN 0.538 nan 8.290 nan 0.000 0.449 20 G N 2.148 110.991 108.800 0.072 0.000 2.340 20 G HA2 0.167 4.127 3.960 -0.000 0.000 0.300 20 G HA3 0.167 4.127 3.960 -0.000 0.000 0.300 20 G C -1.827 173.112 174.900 0.065 0.000 1.488 20 G CA -1.041 44.107 45.100 0.081 0.000 0.878 20 G HN 0.629 nan 8.290 nan 0.000 0.618 21 E N -0.897 119.328 120.200 0.042 0.000 2.366 21 E HA 0.466 4.816 4.350 -0.000 0.000 0.266 21 E C -0.395 176.202 176.600 -0.004 0.000 1.051 21 E CA -0.502 55.887 56.400 -0.019 0.000 0.884 21 E CB 2.129 31.764 29.700 -0.109 0.000 1.006 21 E HN 0.280 nan 8.360 nan 0.000 0.417 22 V N 4.191 124.102 119.914 -0.005 0.000 2.407 22 V HA 0.340 4.460 4.120 -0.000 0.000 0.291 22 V C -0.422 175.681 176.094 0.015 0.000 1.018 22 V CA -0.654 61.653 62.300 0.013 0.000 0.842 22 V CB 0.730 32.566 31.823 0.023 0.000 0.996 22 V HN 0.478 nan 8.190 nan 0.000 0.426 23 L N 3.669 124.910 121.223 0.030 0.000 2.362 23 L HA 0.557 4.897 4.340 -0.000 0.000 0.275 23 L C -0.513 176.418 176.870 0.101 0.000 0.998 23 L CA -0.883 53.987 54.840 0.049 0.000 0.820 23 L CB 2.034 44.108 42.059 0.025 0.000 1.270 23 L HN 0.634 nan 8.230 nan 0.000 0.415 24 H N 4.669 123.745 119.070 0.010 0.000 2.742 24 H HA 0.201 4.757 4.556 -0.000 0.000 0.302 24 H C -1.977 173.363 175.328 0.019 0.000 1.069 24 H CA -1.764 54.293 56.048 0.016 0.000 1.446 24 H CB 1.333 31.105 29.762 0.017 0.000 1.462 24 H HN 0.256 nan 8.280 nan 0.000 0.499 25 P HA -0.167 nan 4.420 nan 0.000 0.215 25 P C 0.867 178.034 177.300 -0.222 0.000 1.153 25 P CA 2.022 65.007 63.100 -0.193 0.000 0.853 25 P CB 0.139 31.732 31.700 -0.178 0.000 0.788 26 A N -1.423 121.135 122.820 -0.436 0.000 2.168 26 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 26 A C 1.894 179.454 177.584 -0.041 0.000 1.152 26 A CA 1.658 53.561 52.037 -0.224 0.000 0.716 26 A CB -1.373 17.497 19.000 -0.217 0.000 0.794 26 A HN 0.192 nan 8.150 nan 0.000 0.465 27 T N -0.978 113.589 114.554 0.022 0.000 2.983 27 T HA -0.016 4.334 4.350 -0.000 0.000 0.250 27 T C 1.846 176.592 174.700 0.078 0.000 1.037 27 T CA 1.032 63.193 62.100 0.101 0.000 1.142 27 T CB -0.377 68.585 68.868 0.158 0.000 0.876 27 T HN 0.121 nan 8.240 nan 0.000 0.455 28 V N 2.084 122.034 119.914 0.061 0.000 2.324 28 V HA -0.248 3.872 4.120 -0.000 0.000 0.250 28 V C 2.550 178.674 176.094 0.050 0.000 1.060 28 V CA 1.786 64.142 62.300 0.093 0.000 1.042 28 V CB -0.596 31.262 31.823 0.059 0.000 0.650 28 V HN 0.419 nan 8.190 nan 0.000 0.450 29 K N -0.008 120.387 120.400 -0.008 0.000 2.007 29 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 29 K C 2.330 178.921 176.600 -0.015 0.000 1.047 29 K CA 1.308 57.570 56.287 -0.041 0.000 0.937 29 K CB -0.395 32.077 32.500 -0.047 0.000 0.718 29 K HN 0.401 nan 8.250 nan 0.000 0.438 30 A N 2.017 124.848 122.820 0.019 0.000 1.958 30 A HA -0.228 4.092 4.320 -0.000 0.000 0.221 30 A C 1.908 179.532 177.584 0.067 0.000 1.178 30 A CA 1.781 53.843 52.037 0.041 0.000 0.642 30 A CB -0.404 18.630 19.000 0.056 0.000 0.816 30 A HN 0.237 nan 8.150 nan 0.000 0.453 31 K N -0.143 120.320 120.400 0.105 0.000 2.103 31 K HA -0.069 4.251 4.320 -0.000 0.000 0.204 31 K C 1.915 178.615 176.600 0.167 0.000 1.052 31 K CA 1.490 57.893 56.287 0.195 0.000 0.945 31 K CB -0.314 32.392 32.500 0.343 0.000 0.722 31 K HN 0.575 nan 8.250 nan 0.000 0.443 32 K N 1.164 121.529 120.400 -0.060 0.000 2.057 32 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 32 K C 2.097 178.645 176.600 -0.086 0.000 1.050 32 K CA 1.267 57.375 56.287 -0.298 0.000 0.935 32 K CB -0.020 32.207 32.500 -0.455 0.000 0.715 32 K HN 0.231 nan 8.250 nan 0.000 0.439 33 E N 0.438 120.619 120.200 -0.032 0.000 2.077 33 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 33 E C 2.166 178.800 176.600 0.056 0.000 0.989 33 E CA 0.883 57.289 56.400 0.010 0.000 0.800 33 E CB -0.021 29.687 29.700 0.014 0.000 0.746 33 E HN 0.202 nan 8.360 nan 0.000 0.452 34 R N 0.956 121.503 120.500 0.079 0.000 2.070 34 R HA -0.165 4.175 4.340 -0.000 0.000 0.233 34 R C 1.262 177.654 176.300 0.154 0.000 1.137 34 R CA 1.961 58.128 56.100 0.111 0.000 0.945 34 R CB -0.001 30.368 30.300 0.114 0.000 0.845 34 R HN 0.057 nan 8.270 nan 0.000 0.430 35 D N -0.081 120.426 120.400 0.178 0.000 2.317 35 D HA -0.014 4.626 4.640 -0.000 0.000 0.211 35 D C 1.337 177.792 176.300 0.258 0.000 0.966 35 D CA 0.933 55.080 54.000 0.245 0.000 0.876 35 D CB 0.104 41.106 40.800 0.337 0.000 0.927 35 D HN 0.354 nan 8.370 nan 0.000 0.519 36 A N 0.355 123.271 122.820 0.161 0.000 2.119 36 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 36 A C 1.893 179.572 177.584 0.159 0.000 1.153 36 A CA 0.688 52.805 52.037 0.133 0.000 0.692 36 A CB -0.358 18.672 19.000 0.050 0.000 0.799 36 A HN 0.176 nan 8.150 nan 0.000 0.458 37 Q N -1.511 118.402 119.800 0.188 0.000 2.364 37 Q HA -0.112 4.228 4.340 -0.000 0.000 0.207 37 Q C -0.184 175.923 176.000 0.177 0.000 0.970 37 Q CA 0.035 55.947 55.803 0.181 0.000 0.888 37 Q CB -0.250 28.613 28.738 0.208 0.000 0.951 37 Q HN 0.646 nan 8.270 nan 0.000 0.469 38 Y N 2.828 123.152 120.300 0.040 0.000 2.805 38 Y HA -0.084 4.466 4.550 -0.000 0.000 0.386 38 Y C -2.054 173.737 175.900 -0.180 0.000 1.313 38 Y CA -2.068 55.876 58.100 -0.260 0.000 1.683 38 Y CB -0.267 38.190 38.460 -0.006 0.000 1.168 38 Y HN 0.053 nan 8.280 nan 0.000 0.514 39 P HA 0.032 nan 4.420 nan 0.000 0.264 39 P C -2.362 174.975 177.300 0.060 0.000 1.193 39 P CA -0.678 62.454 63.100 0.053 0.000 0.763 39 P CB 0.163 31.860 31.700 -0.005 0.000 0.810 40 P HA 0.081 nan 4.420 nan 0.000 0.272 40 P C -0.603 176.720 177.300 0.039 0.000 1.240 40 P CA -0.270 62.817 63.100 -0.022 0.000 0.791 40 P CB 0.506 32.188 31.700 -0.030 0.000 0.978 41 A N 2.080 124.909 122.820 0.015 0.000 2.477 41 A HA 0.245 4.565 4.320 -0.000 0.000 0.246 41 A C 0.533 178.097 177.584 -0.033 0.000 1.078 41 A CA -0.354 51.685 52.037 0.004 0.000 0.770 41 A CB -0.691 18.196 19.000 -0.188 0.000 1.011 41 A HN 0.494 nan 8.150 nan 0.000 0.494 42 L N 2.245 123.469 121.223 0.002 0.000 2.367 42 L HA 0.334 4.674 4.340 -0.000 0.000 0.275 42 L C 1.169 177.992 176.870 -0.078 0.000 1.129 42 L CA -0.387 54.440 54.840 -0.022 0.000 0.839 42 L CB 0.488 42.561 42.059 0.023 0.000 1.133 42 L HN 0.867 nan 8.230 nan 0.000 0.453 43 A N 3.231 126.016 122.820 -0.058 0.000 2.587 43 A HA 0.313 4.633 4.320 -0.000 0.000 0.233 43 A C 0.710 178.259 177.584 -0.059 0.000 1.049 43 A CA 0.150 52.151 52.037 -0.060 0.000 0.754 43 A CB 0.073 19.050 19.000 -0.038 0.000 0.977 43 A HN 0.870 nan 8.150 nan 0.000 0.509 44 A N 1.690 124.471 122.820 -0.065 0.000 2.483 44 A HA 0.487 4.807 4.320 -0.000 0.000 0.238 44 A C 0.552 178.123 177.584 -0.022 0.000 1.070 44 A CA 0.403 52.409 52.037 -0.051 0.000 0.770 44 A CB -0.295 18.674 19.000 -0.051 0.000 1.008 44 A HN 2.225 nan 8.150 nan 0.000 0.497 45 V N 0.035 119.946 119.914 -0.005 0.000 3.113 45 V HA 0.589 4.709 4.120 -0.000 0.000 0.316 45 V C 0.278 176.381 176.094 0.016 0.000 1.125 45 V CA -1.345 60.961 62.300 0.009 0.000 1.026 45 V CB 1.312 33.148 31.823 0.022 0.000 1.080 45 V HN 0.974 nan 8.190 nan 0.000 0.444 46 K N 1.087 121.497 120.400 0.018 0.000 2.441 46 K HA 0.057 4.377 4.320 -0.000 0.000 0.273 46 K C 1.241 177.856 176.600 0.025 0.000 1.090 46 K CA 0.743 57.041 56.287 0.018 0.000 1.158 46 K CB 0.604 33.115 32.500 0.018 0.000 0.847 46 K HN 1.018 nan 8.250 nan 0.000 0.483 47 A N 5.191 128.023 122.820 0.020 0.000 1.898 47 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 47 A C 0.348 177.945 177.584 0.023 0.000 1.181 47 A CA 0.981 53.032 52.037 0.023 0.000 0.620 47 A CB -0.215 18.796 19.000 0.017 0.000 0.819 47 A HN 0.886 nan 8.150 nan 0.000 0.442 48 E N -1.298 118.911 120.200 0.016 0.000 2.392 48 E HA 0.455 4.805 4.350 -0.000 0.000 0.259 48 E C 0.331 176.937 176.600 0.010 0.000 1.108 48 E CA 0.452 56.858 56.400 0.011 0.000 0.916 48 E CB 0.429 30.133 29.700 0.006 0.000 0.989 48 E HN 0.705 nan 8.360 nan 0.000 0.432 49 G N 1.145 109.947 108.800 0.003 0.000 2.340 49 G HA2 0.015 3.975 3.960 -0.000 0.000 0.527 49 G HA3 0.015 3.975 3.960 -0.000 0.000 0.527 49 G C -2.942 171.950 174.900 -0.013 0.000 1.381 49 G CA -1.248 43.848 45.100 -0.006 0.000 1.001 49 G HN 0.394 nan 8.290 nan 0.000 0.626 50 P HA 0.449 nan 4.420 nan 0.000 0.276 50 P C -2.392 174.881 177.300 -0.044 0.000 1.244 50 P CA -1.357 61.719 63.100 -0.040 0.000 0.801 50 P CB 0.324 31.987 31.700 -0.061 0.000 1.006 51 P HA -0.033 nan 4.420 nan 0.000 0.271 51 P C 0.954 178.200 177.300 -0.090 0.000 1.218 51 P CA -0.121 62.956 63.100 -0.037 0.000 0.780 51 P CB 0.633 32.321 31.700 -0.020 0.000 0.901 52 V N 0.247 120.096 119.914 -0.109 0.000 2.913 52 V HA -0.157 3.963 4.120 -0.000 0.000 0.260 52 V C 2.233 178.232 176.094 -0.159 0.000 1.098 52 V CA 1.885 64.054 62.300 -0.218 0.000 1.121 52 V CB -1.886 29.714 31.823 -0.371 0.000 0.714 52 V HN 0.641 nan 8.190 nan 0.000 0.487 53 S N 0.008 115.656 115.700 -0.086 0.000 2.402 53 S HA -0.248 4.222 4.470 -0.000 0.000 0.229 53 S C 1.961 176.535 174.600 -0.043 0.000 1.021 53 S CA 1.635 59.811 58.200 -0.040 0.000 0.974 53 S CB -0.445 62.748 63.200 -0.011 0.000 0.800 53 S HN 0.741 nan 8.310 nan 0.000 0.484 54 Q N 0.340 120.099 119.800 -0.068 0.000 2.033 54 Q HA 0.053 4.393 4.340 -0.000 0.000 0.196 54 Q C 2.463 178.394 176.000 -0.115 0.000 0.970 54 Q CA 1.389 57.148 55.803 -0.072 0.000 0.828 54 Q CB -0.371 28.326 28.738 -0.067 0.000 0.895 54 Q HN 0.459 nan 8.270 nan 0.000 0.440 55 V N 0.324 120.114 119.914 -0.206 0.000 2.233 55 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 55 V C 0.827 176.707 176.094 -0.357 0.000 1.050 55 V CA 1.594 63.678 62.300 -0.360 0.000 1.010 55 V CB -0.414 31.049 31.823 -0.601 0.000 0.637 55 V HN 0.202 nan 8.190 nan 0.000 0.444 56 Y N -0.556 119.673 120.300 -0.118 0.000 2.392 56 Y HA 0.300 4.850 4.550 -0.000 0.000 0.323 56 Y C 1.317 177.184 175.900 -0.056 0.000 1.291 56 Y CA -0.706 57.334 58.100 -0.099 0.000 1.345 56 Y CB 0.565 38.921 38.460 -0.175 0.000 1.320 56 Y HN -0.118 nan 8.280 nan 0.000 0.518 57 K N 0.249 120.761 120.400 0.186 0.000 2.128 57 K HA -0.005 4.315 4.320 -0.000 0.000 0.202 57 K C -0.044 176.613 176.600 0.095 0.000 1.050 57 K CA 0.807 57.156 56.287 0.103 0.000 0.966 57 K CB 0.163 32.715 32.500 0.086 0.000 0.759 57 K HN 0.605 nan 8.250 nan 0.000 0.454 58 N N 0.531 119.303 118.700 0.120 0.000 2.841 58 N HA 0.176 4.916 4.740 -0.000 0.000 0.257 58 N C -2.115 173.502 175.510 0.178 0.000 1.396 58 N CA -0.340 52.796 53.050 0.143 0.000 0.823 58 N CB 1.456 40.036 38.487 0.155 0.000 1.162 58 N HN -0.160 nan 8.380 nan 0.000 0.503 59 V N 3.243 123.231 119.914 0.122 0.000 2.385 59 V HA 0.269 4.389 4.120 -0.000 0.000 0.277 59 V C 0.727 176.876 176.094 0.093 0.000 1.012 59 V CA -0.532 61.833 62.300 0.108 0.000 0.832 59 V CB 1.330 33.157 31.823 0.006 0.000 1.028 59 V HN 0.464 nan 8.190 nan 0.000 0.436 60 K N 1.973 122.436 120.400 0.105 0.000 2.367 60 K HA 0.218 4.538 4.320 -0.000 0.000 0.194 60 K C 1.033 177.681 176.600 0.081 0.000 1.027 60 K CA 0.393 56.730 56.287 0.084 0.000 1.075 60 K CB 0.903 33.453 32.500 0.082 0.000 0.845 60 K HN 0.574 nan 8.250 nan 0.000 0.529 61 V N -0.301 119.672 119.914 0.098 0.000 3.159 61 V HA 0.068 4.188 4.120 -0.000 0.000 0.234 61 V C 1.014 177.183 176.094 0.126 0.000 1.313 61 V CA 0.164 62.524 62.300 0.100 0.000 1.271 61 V CB 0.387 32.264 31.823 0.090 0.000 1.053 61 V HN 0.094 nan 8.190 nan 0.000 0.476 62 L N 1.457 122.788 121.223 0.180 0.000 2.912 62 L HA 0.363 4.703 4.340 -0.000 0.000 0.240 62 L C 2.079 179.058 176.870 0.182 0.000 1.262 62 L CA 0.451 55.431 54.840 0.233 0.000 1.058 62 L CB -0.105 42.194 42.059 0.399 0.000 1.383 62 L HN 0.400 nan 8.230 nan 0.000 0.512 63 G N 1.558 110.417 108.800 0.099 0.000 2.491 63 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.218 63 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.218 63 G C 1.327 176.254 174.900 0.045 0.000 1.180 63 G CA 1.058 46.182 45.100 0.041 0.000 0.774 63 G HN 0.643 nan 8.290 nan 0.000 0.562 64 N N 0.573 119.312 118.700 0.065 0.000 2.635 64 N HA -0.024 4.716 4.740 -0.000 0.000 0.191 64 N C 0.610 176.165 175.510 0.075 0.000 1.155 64 N CA 0.239 53.325 53.050 0.059 0.000 0.927 64 N CB -0.450 38.073 38.487 0.059 0.000 0.976 64 N HN 0.333 nan 8.380 nan 0.000 0.448 65 L N 1.189 122.479 121.223 0.112 0.000 2.312 65 L HA 0.258 4.598 4.340 -0.000 0.000 0.281 65 L C 0.451 177.393 176.870 0.120 0.000 1.070 65 L CA -0.854 54.071 54.840 0.142 0.000 0.805 65 L CB 1.309 43.508 42.059 0.233 0.000 1.174 65 L HN 0.049 nan 8.230 nan 0.000 0.434 66 T N -2.146 112.468 114.554 0.101 0.000 2.884 66 T HA 0.047 4.397 4.350 -0.000 0.000 0.298 66 T C 0.985 175.762 174.700 0.128 0.000 0.998 66 T CA -0.588 61.555 62.100 0.073 0.000 1.124 66 T CB 1.415 70.313 68.868 0.049 0.000 0.931 66 T HN 0.756 nan 8.240 nan 0.000 0.531 67 E N 2.088 122.342 120.200 0.090 0.000 2.172 67 E HA -0.358 3.992 4.350 -0.000 0.000 0.213 67 E C 2.244 178.994 176.600 0.250 0.000 1.051 67 E CA 1.846 58.355 56.400 0.181 0.000 0.860 67 E CB -0.554 29.171 29.700 0.041 0.000 0.755 67 E HN 0.905 nan 8.360 nan 0.000 0.462 68 A N 0.725 123.633 122.820 0.147 0.000 1.883 68 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 68 A C 1.946 179.610 177.584 0.132 0.000 1.186 68 A CA 1.890 54.000 52.037 0.121 0.000 0.624 68 A CB -0.542 18.502 19.000 0.073 0.000 0.822 68 A HN 0.374 nan 8.150 nan 0.000 0.444 69 E N -1.748 118.539 120.200 0.145 0.000 2.152 69 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 69 E C 1.706 178.423 176.600 0.194 0.000 0.983 69 E CA 0.898 57.385 56.400 0.145 0.000 0.818 69 E CB -0.201 29.579 29.700 0.132 0.000 0.758 69 E HN 0.708 nan 8.360 nan 0.000 0.467 70 F N 1.386 121.400 119.950 0.105 0.000 2.102 70 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 70 F C 1.852 177.712 175.800 0.101 0.000 1.105 70 F CA 1.275 59.348 58.000 0.122 0.000 1.239 70 F CB -0.117 38.990 39.000 0.178 0.000 0.991 70 F HN -0.098 nan 8.300 nan 0.000 0.474 71 L N -0.007 121.274 121.223 0.097 0.000 2.201 71 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 71 L C 2.612 179.431 176.870 -0.085 0.000 1.105 71 L CA 1.161 55.975 54.840 -0.044 0.000 0.775 71 L CB -0.640 41.475 42.059 0.094 0.000 0.913 71 L HN 0.131 nan 8.230 nan 0.000 0.440 72 R N -0.233 120.256 120.500 -0.019 0.000 2.115 72 R HA -0.115 4.225 4.340 -0.000 0.000 0.226 72 R C 2.116 178.404 176.300 -0.019 0.000 1.100 72 R CA 1.632 57.733 56.100 0.002 0.000 0.980 72 R CB -0.098 30.240 30.300 0.063 0.000 0.875 72 R HN 0.240 nan 8.270 nan 0.000 0.445 73 T N 0.960 115.484 114.554 -0.049 0.000 2.821 73 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 73 T C 1.730 176.304 174.700 -0.211 0.000 1.046 73 T CA 1.021 63.065 62.100 -0.092 0.000 1.139 73 T CB -0.009 68.806 68.868 -0.089 0.000 0.871 73 T HN 0.138 nan 8.240 nan 0.000 0.454 74 M N 1.112 120.531 119.600 -0.302 0.000 2.254 74 M HA 0.008 4.488 4.480 -0.000 0.000 0.265 74 M C 2.418 178.602 176.300 -0.194 0.000 1.066 74 M CA 1.186 56.325 55.300 -0.268 0.000 1.123 74 M CB -1.476 30.922 32.600 -0.338 0.000 1.388 74 M HN 0.214 nan 8.290 nan 0.000 0.425 75 T N 1.109 115.549 114.554 -0.190 0.000 2.732 75 T HA 0.008 4.358 4.350 -0.000 0.000 0.261 75 T C 1.912 176.416 174.700 -0.326 0.000 1.040 75 T CA 1.556 63.540 62.100 -0.194 0.000 1.145 75 T CB -0.223 68.558 68.868 -0.145 0.000 0.866 75 T HN 0.442 nan 8.240 nan 0.000 0.427 76 A N 1.364 123.917 122.820 -0.444 0.000 1.873 76 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 76 A C 2.282 179.219 177.584 -1.079 0.000 1.193 76 A CA 1.596 53.044 52.037 -0.981 0.000 0.629 76 A CB -1.029 17.284 19.000 -1.145 0.000 0.826 76 A HN 0.527 nan 8.150 nan 0.000 0.447 77 I N -0.357 119.932 120.570 -0.468 0.000 2.151 77 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 77 I C 2.584 178.626 176.117 -0.126 0.000 1.080 77 I CA 2.047 63.294 61.300 -0.090 0.000 1.339 77 I CB -0.625 37.353 38.000 -0.036 0.000 1.039 77 I HN 0.335 nan 8.210 nan 0.000 0.409 78 T N -0.368 114.078 114.554 -0.179 0.000 2.833 78 T HA -0.180 4.170 4.350 -0.000 0.000 0.269 78 T C 1.701 176.305 174.700 -0.159 0.000 1.054 78 T CA 1.134 63.154 62.100 -0.133 0.000 1.135 78 T CB -0.253 68.554 68.868 -0.101 0.000 0.869 78 T HN 0.407 nan 8.240 nan 0.000 0.466 79 E N -0.134 119.896 120.200 -0.283 0.000 2.058 79 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 79 E C 2.086 178.630 176.600 -0.094 0.000 0.997 79 E CA 1.129 57.363 56.400 -0.277 0.000 0.801 79 E CB -0.015 29.372 29.700 -0.522 0.000 0.746 79 E HN 0.568 nan 8.360 nan 0.000 0.450 80 W N 0.003 121.302 121.300 -0.001 0.000 2.444 80 W HA -0.048 4.612 4.660 0.000 0.000 0.308 80 W C 2.144 178.671 176.519 0.014 0.000 1.183 80 W CA 0.327 57.737 57.345 0.108 0.000 1.340 80 W CB -1.082 28.432 29.460 0.090 0.000 1.138 80 W HN -0.033 nan 8.180 nan 0.000 0.510 81 V N 0.974 120.944 119.914 0.094 0.000 2.251 81 V HA -0.129 3.991 4.120 -0.000 0.000 0.237 81 V C 1.206 177.194 176.094 -0.178 0.000 1.040 81 V CA 2.197 64.387 62.300 -0.184 0.000 1.005 81 V CB -1.308 30.337 31.823 -0.296 0.000 0.645 81 V HN 0.154 nan 8.190 nan 0.000 0.458 82 S N -0.244 115.333 115.700 -0.204 0.000 2.062 82 S HA 0.350 4.820 4.470 -0.000 0.000 0.163 82 S C -1.685 172.818 174.600 -0.162 0.000 1.612 82 S CA -1.000 57.023 58.200 -0.295 0.000 1.251 82 S CB 1.050 63.886 63.200 -0.607 0.000 1.174 82 S HN 0.357 nan 8.310 nan 0.000 0.428 83 P HA -0.123 nan 4.420 nan 0.000 0.215 83 P C 1.400 178.669 177.300 -0.053 0.000 1.157 83 P CA 1.163 64.223 63.100 -0.066 0.000 0.859 83 P CB 0.083 31.762 31.700 -0.036 0.000 0.786 84 Q N 0.182 119.951 119.800 -0.052 0.000 2.181 84 Q HA -0.176 4.164 4.340 -0.000 0.000 0.205 84 Q C 1.711 177.695 176.000 -0.026 0.000 0.980 84 Q CA 1.605 57.388 55.803 -0.033 0.000 0.862 84 Q CB -0.433 28.287 28.738 -0.031 0.000 0.905 84 Q HN 0.454 nan 8.270 nan 0.000 0.429 85 E N -0.960 119.211 120.200 -0.048 0.000 2.431 85 E HA 0.260 4.610 4.350 -0.000 0.000 0.200 85 E C 0.783 177.406 176.600 0.038 0.000 0.995 85 E CA 0.505 56.910 56.400 0.009 0.000 0.915 85 E CB 0.398 30.109 29.700 0.019 0.000 0.930 85 E HN 0.367 nan 8.360 nan 0.000 0.496 86 G N 0.218 109.019 108.800 0.001 0.000 2.750 86 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.228 86 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.228 86 G C 1.073 176.009 174.900 0.060 0.000 1.367 86 G CA -0.429 44.680 45.100 0.015 0.000 0.871 86 G HN 0.251 nan 8.290 nan 0.000 0.560 87 C N -0.057 119.277 119.300 0.058 0.000 2.411 87 C HA -0.031 4.429 4.460 -0.000 0.000 0.279 87 C C 3.323 178.417 174.990 0.173 0.000 1.288 87 C CA 2.514 61.600 59.018 0.113 0.000 1.764 87 C CB -1.827 25.952 27.740 0.064 0.000 1.974 87 C HN 1.273 nan 8.230 nan 0.000 0.498 88 T N -1.879 112.749 114.554 0.123 0.000 2.977 88 T HA -0.239 4.111 4.350 -0.000 0.000 0.271 88 T C 1.493 176.247 174.700 0.091 0.000 1.105 88 T CA 1.278 63.441 62.100 0.107 0.000 1.116 88 T CB -0.714 68.193 68.868 0.066 0.000 0.878 88 T HN 0.608 nan 8.240 nan 0.000 0.509 89 Y N 0.983 121.278 120.300 -0.008 0.000 2.207 89 Y HA -0.159 4.391 4.550 -0.000 0.000 0.287 89 Y C 2.423 178.262 175.900 -0.102 0.000 1.156 89 Y CA 1.041 59.109 58.100 -0.054 0.000 1.182 89 Y CB -0.540 37.886 38.460 -0.057 0.000 0.979 89 Y HN 0.363 nan 8.280 nan 0.000 0.521 90 C N -1.450 117.840 119.300 -0.018 0.000 2.525 90 C HA 0.141 4.601 4.460 -0.000 0.000 0.291 90 C C 0.671 175.546 174.990 -0.191 0.000 1.351 90 C CA -0.263 58.658 59.018 -0.160 0.000 1.771 90 C CB -0.784 26.861 27.740 -0.158 0.000 2.177 90 C HN 0.330 nan 8.230 nan 0.000 0.510 91 H N 1.370 120.451 119.070 0.019 0.000 2.472 91 H HA 0.203 4.759 4.556 -0.000 0.000 0.335 91 H C -0.672 174.625 175.328 -0.051 0.000 1.136 91 H CA 0.063 56.105 56.048 -0.009 0.000 1.264 91 H CB 0.636 30.407 29.762 0.015 0.000 1.486 91 H HN 0.276 nan 8.280 nan 0.000 0.517 92 D N 1.870 122.305 120.400 0.058 0.000 2.417 92 D HA -0.080 4.560 4.640 -0.000 0.000 0.250 92 D C 1.088 177.407 176.300 0.031 0.000 1.166 92 D CA 0.273 54.281 54.000 0.013 0.000 0.881 92 D CB 0.806 41.591 40.800 -0.024 0.000 1.164 92 D HN 0.672 nan 8.370 nan 0.000 0.467 93 E N 3.088 123.300 120.200 0.019 0.000 2.153 93 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 93 E C 1.069 177.668 176.600 -0.000 0.000 0.988 93 E CA 1.093 57.501 56.400 0.013 0.000 0.811 93 E CB 0.238 29.944 29.700 0.011 0.000 0.746 93 E HN 0.569 nan 8.360 nan 0.000 0.466 94 N N -0.104 118.594 118.700 -0.003 0.000 2.290 94 N HA -0.069 4.671 4.740 -0.000 0.000 0.179 94 N C 0.283 175.787 175.510 -0.010 0.000 1.016 94 N CA 0.232 53.279 53.050 -0.006 0.000 0.871 94 N CB 0.244 38.728 38.487 -0.005 0.000 0.987 94 N HN -0.064 nan 8.380 nan 0.000 0.431 95 N N 0.817 119.510 118.700 -0.012 0.000 2.524 95 N HA 0.196 4.936 4.740 -0.000 0.000 0.261 95 N C 0.205 175.707 175.510 -0.014 0.000 0.998 95 N CA -0.170 52.869 53.050 -0.017 0.000 0.915 95 N CB 1.218 39.692 38.487 -0.023 0.000 1.187 95 N HN 0.039 nan 8.380 nan 0.000 0.507 96 L N 1.991 123.191 121.223 -0.038 0.000 2.109 96 L HA 0.027 4.367 4.340 -0.000 0.000 0.207 96 L C 2.135 179.041 176.870 0.060 0.000 1.086 96 L CA 1.149 55.949 54.840 -0.066 0.000 0.760 96 L CB -0.204 41.693 42.059 -0.270 0.000 0.910 96 L HN 0.552 nan 8.230 nan 0.000 0.437 97 A N -0.640 122.179 122.820 -0.001 0.000 2.168 97 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 97 A C 1.504 179.007 177.584 -0.134 0.000 1.152 97 A CA 0.652 52.690 52.037 0.003 0.000 0.716 97 A CB -0.376 18.639 19.000 0.026 0.000 0.794 97 A HN 0.359 nan 8.150 nan 0.000 0.465 98 S N 0.303 115.902 115.700 -0.168 0.000 2.572 98 S HA 0.131 4.601 4.470 -0.000 0.000 0.279 98 S C 0.265 174.534 174.600 -0.552 0.000 1.341 98 S CA -0.153 57.900 58.200 -0.245 0.000 1.043 98 S CB 0.366 63.482 63.200 -0.140 0.000 0.887 98 S HN 0.485 nan 8.310 nan 0.000 0.516 99 E N 3.112 123.051 120.200 -0.436 0.000 2.609 99 E HA 0.282 4.632 4.350 -0.000 0.000 0.208 99 E C 1.317 177.817 176.600 -0.166 0.000 1.013 99 E CA -0.098 56.039 56.400 -0.438 0.000 1.093 99 E CB 0.170 29.781 29.700 -0.148 0.000 1.129 99 E HN 0.705 nan 8.360 nan 0.000 0.450 100 A N 1.825 124.551 122.820 -0.158 0.000 1.851 100 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 100 A C 1.200 178.758 177.584 -0.044 0.000 1.195 100 A CA 1.128 53.120 52.037 -0.075 0.000 0.622 100 A CB -0.105 18.853 19.000 -0.070 0.000 0.831 100 A HN 0.100 nan 8.150 nan 0.000 0.444 101 K N -0.109 120.240 120.400 -0.084 0.000 2.249 101 K HA 0.289 4.609 4.320 -0.000 0.000 0.280 101 K C 0.620 177.176 176.600 -0.075 0.000 1.033 101 K CA 0.092 56.318 56.287 -0.102 0.000 0.946 101 K CB 0.619 32.993 32.500 -0.210 0.000 1.005 101 K HN 0.561 nan 8.250 nan 0.000 0.469 102 Y N 1.676 121.948 120.300 -0.046 0.000 2.421 102 Y HA 0.016 4.566 4.550 -0.000 0.000 0.292 102 Y C -1.238 174.667 175.900 0.008 0.000 1.136 102 Y CA 0.074 58.170 58.100 -0.006 0.000 1.255 102 Y CB -1.190 37.264 38.460 -0.010 0.000 0.991 102 Y HN 0.502 nan 8.280 nan 0.000 0.552 103 P HA -0.097 nan 4.420 nan 0.000 0.237 103 P C 0.912 178.154 177.300 -0.097 0.000 1.178 103 P CA 1.166 64.065 63.100 -0.336 0.000 0.766 103 P CB -0.261 31.131 31.700 -0.513 0.000 0.876 104 Y N 1.135 121.320 120.300 -0.192 0.000 2.134 104 Y HA -0.173 4.377 4.550 -0.000 0.000 0.283 104 Y C 2.180 178.049 175.900 -0.052 0.000 1.108 104 Y CA 1.387 59.391 58.100 -0.159 0.000 1.096 104 Y CB -0.910 37.434 38.460 -0.192 0.000 1.005 104 Y HN -0.196 nan 8.280 nan 0.000 0.487 105 V N -1.812 118.219 119.914 0.195 0.000 2.380 105 V HA -0.256 3.864 4.120 -0.000 0.000 0.251 105 V C 2.011 178.134 176.094 0.048 0.000 1.063 105 V CA 1.951 64.322 62.300 0.119 0.000 1.055 105 V CB -1.726 30.198 31.823 0.168 0.000 0.657 105 V HN 0.328 nan 8.190 nan 0.000 0.455 106 V N 0.912 120.874 119.914 0.079 0.000 2.427 106 V HA -0.118 4.002 4.120 -0.000 0.000 0.248 106 V C 3.069 179.191 176.094 0.046 0.000 1.051 106 V CA 2.047 64.404 62.300 0.095 0.000 1.048 106 V CB -1.111 30.812 31.823 0.167 0.000 0.666 106 V HN 0.674 nan 8.190 nan 0.000 0.456 107 A N 0.264 123.069 122.820 -0.024 0.000 1.930 107 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 107 A C 2.330 179.865 177.584 -0.082 0.000 1.175 107 A CA 1.991 53.990 52.037 -0.062 0.000 0.627 107 A CB -0.511 18.409 19.000 -0.134 0.000 0.815 107 A HN 0.512 nan 8.150 nan 0.000 0.443 108 R N -0.675 119.735 120.500 -0.150 0.000 2.083 108 R HA -0.183 4.157 4.340 -0.000 0.000 0.237 108 R C 2.308 178.611 176.300 0.005 0.000 1.137 108 R CA 1.999 58.035 56.100 -0.107 0.000 0.951 108 R CB -0.260 29.955 30.300 -0.141 0.000 0.851 108 R HN 0.339 nan 8.270 nan 0.000 0.434 109 R N 0.041 120.564 120.500 0.039 0.000 2.092 109 R HA 0.033 4.373 4.340 -0.000 0.000 0.231 109 R C 2.102 178.489 176.300 0.146 0.000 1.119 109 R CA 1.620 57.781 56.100 0.102 0.000 0.970 109 R CB -0.310 30.051 30.300 0.102 0.000 0.864 109 R HN 0.280 nan 8.270 nan 0.000 0.440 110 M N 0.063 119.726 119.600 0.105 0.000 2.065 110 M HA -0.187 4.293 4.480 -0.000 0.000 0.259 110 M C 2.221 178.563 176.300 0.069 0.000 1.069 110 M CA 1.629 56.986 55.300 0.095 0.000 1.110 110 M CB -0.873 31.780 32.600 0.089 0.000 1.328 110 M HN 0.202 nan 8.290 nan 0.000 0.405 111 L N -0.116 121.138 121.223 0.051 0.000 2.051 111 L HA -0.274 4.066 4.340 -0.000 0.000 0.214 111 L C 2.413 179.324 176.870 0.068 0.000 1.076 111 L CA 1.522 56.391 54.840 0.047 0.000 0.758 111 L CB -0.523 41.555 42.059 0.031 0.000 0.890 111 L HN 0.407 nan 8.230 nan 0.000 0.433 112 E N -0.651 119.609 120.200 0.100 0.000 2.047 112 E HA -0.275 4.075 4.350 -0.000 0.000 0.191 112 E C 2.195 178.874 176.600 0.132 0.000 0.987 112 E CA 1.270 57.757 56.400 0.144 0.000 0.799 112 E CB -0.186 29.634 29.700 0.199 0.000 0.752 112 E HN 0.449 nan 8.360 nan 0.000 0.449 113 M N 0.936 120.602 119.600 0.108 0.000 2.106 113 M HA -0.201 4.279 4.480 -0.000 0.000 0.259 113 M C 2.002 178.188 176.300 -0.190 0.000 1.068 113 M CA 1.709 56.867 55.300 -0.238 0.000 1.100 113 M CB -0.213 32.288 32.600 -0.165 0.000 1.351 113 M HN 0.067 nan 8.290 nan 0.000 0.404 114 T N 0.051 114.568 114.554 -0.062 0.000 2.821 114 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 114 T C 1.652 176.346 174.700 -0.011 0.000 1.046 114 T CA 1.470 63.544 62.100 -0.043 0.000 1.139 114 T CB -0.329 68.527 68.868 -0.021 0.000 0.871 114 T HN 0.486 nan 8.240 nan 0.000 0.454 115 R N 1.157 121.668 120.500 0.019 0.000 2.115 115 R HA 0.136 4.476 4.340 -0.000 0.000 0.230 115 R C 2.748 179.075 176.300 0.044 0.000 1.111 115 R CA 1.104 57.230 56.100 0.043 0.000 0.976 115 R CB -0.396 29.942 30.300 0.064 0.000 0.870 115 R HN 0.371 nan 8.270 nan 0.000 0.445 116 A N 1.016 123.853 122.820 0.028 0.000 1.897 116 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 116 A C 2.112 179.767 177.584 0.119 0.000 1.181 116 A CA 0.992 53.062 52.037 0.055 0.000 0.620 116 A CB -0.356 18.655 19.000 0.019 0.000 0.821 116 A HN 0.157 nan 8.150 nan 0.000 0.443 117 I N 0.287 120.906 120.570 0.083 0.000 2.179 117 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 117 I C 1.693 177.911 176.117 0.169 0.000 1.088 117 I CA 1.216 62.619 61.300 0.171 0.000 1.357 117 I CB -0.369 37.643 38.000 0.020 0.000 1.051 117 I HN 0.288 nan 8.210 nan 0.000 0.409 118 N N -0.095 118.657 118.700 0.087 0.000 2.494 118 N HA -0.053 4.687 4.740 -0.000 0.000 0.182 118 N C 1.522 177.065 175.510 0.055 0.000 1.076 118 N CA 1.144 54.236 53.050 0.071 0.000 0.908 118 N CB -0.012 38.505 38.487 0.050 0.000 0.967 118 N HN 0.382 nan 8.380 nan 0.000 0.449 119 T N -0.154 114.428 114.554 0.046 0.000 3.056 119 T HA 0.133 4.483 4.350 -0.000 0.000 0.241 119 T C 1.032 175.701 174.700 -0.052 0.000 1.006 119 T CA 0.174 62.278 62.100 0.006 0.000 1.115 119 T CB 0.188 69.063 68.868 0.011 0.000 0.939 119 T HN 0.133 nan 8.240 nan 0.000 0.462 120 N N -0.189 118.458 118.700 -0.087 0.000 2.235 120 N HA 0.168 4.908 4.740 -0.000 0.000 0.209 120 N C -0.571 174.566 175.510 -0.621 0.000 1.122 120 N CA -0.011 52.837 53.050 -0.337 0.000 0.845 120 N CB 0.251 38.509 38.487 -0.383 0.000 1.004 120 N HN 0.515 nan 8.380 nan 0.000 0.499 121 W N 0.064 121.355 121.300 -0.014 0.000 1.190 121 W HA 0.124 4.784 4.660 -0.000 0.000 0.276 121 W C 1.152 177.660 176.519 -0.018 0.000 0.867 121 W CA -0.479 56.862 57.345 -0.006 0.000 2.129 121 W CB -0.011 29.466 29.460 0.028 0.000 1.207 121 W HN -0.051 nan 8.180 nan 0.000 0.477 122 T N -3.155 111.443 114.554 0.073 0.000 3.072 122 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 122 T C 1.421 176.099 174.700 -0.036 0.000 1.127 122 T CA 1.130 63.246 62.100 0.027 0.000 1.107 122 T CB 0.213 69.067 68.868 -0.025 0.000 0.910 122 T HN 0.098 nan 8.240 nan 0.000 0.513 123 Q N 0.003 119.713 119.800 -0.150 0.000 2.291 123 Q HA -0.039 4.301 4.340 -0.000 0.000 0.206 123 Q C 1.896 177.843 176.000 -0.088 0.000 0.976 123 Q CA 1.714 57.280 55.803 -0.395 0.000 0.875 123 Q CB -0.290 27.711 28.738 -1.229 0.000 0.927 123 Q HN 0.844 nan 8.270 nan 0.000 0.450 124 H N -1.279 117.830 119.070 0.065 0.000 2.367 124 H HA 0.076 4.632 4.556 -0.000 0.000 0.304 124 H C 1.548 176.943 175.328 0.111 0.000 1.023 124 H CA 0.914 57.063 56.048 0.167 0.000 1.342 124 H CB 0.237 30.137 29.762 0.231 0.000 1.486 124 H HN 0.062 nan 8.280 nan 0.000 0.596 125 V N -0.712 119.322 119.914 0.201 0.000 3.305 125 V HA 0.287 4.407 4.120 -0.000 0.000 0.269 125 V C 1.373 177.490 176.094 0.039 0.000 1.157 125 V CA 0.595 62.957 62.300 0.104 0.000 1.157 125 V CB -1.531 30.377 31.823 0.141 0.000 0.772 125 V HN 0.762 nan 8.190 nan 0.000 0.498 126 A N 0.465 123.298 122.820 0.022 0.000 5.695 126 A HA -0.411 3.909 4.320 -0.000 0.000 0.297 126 A C 1.126 178.719 177.584 0.014 0.000 1.947 126 A CA 1.894 53.933 52.037 0.003 0.000 0.717 126 A CB -1.822 17.175 19.000 -0.005 0.000 1.252 126 A HN 0.597 nan 8.150 nan 0.000 0.378 127 Q N -0.613 119.195 119.800 0.014 0.000 2.392 127 Q HA 0.185 4.525 4.340 -0.000 0.000 0.203 127 Q C 2.007 178.025 176.000 0.030 0.000 0.917 127 Q CA 1.506 57.321 55.803 0.020 0.000 0.939 127 Q CB -0.163 28.584 28.738 0.016 0.000 1.063 127 Q HN 0.843 nan 8.270 nan 0.000 0.516 128 T N -0.733 113.840 114.554 0.033 0.000 2.643 128 T HA 0.083 4.433 4.350 -0.000 0.000 0.264 128 T C 1.004 175.735 174.700 0.052 0.000 1.045 128 T CA 0.936 63.063 62.100 0.045 0.000 1.155 128 T CB -0.716 68.179 68.868 0.044 0.000 0.863 128 T HN 0.511 nan 8.240 nan 0.000 0.420 129 G N 0.721 109.548 108.800 0.046 0.000 2.758 129 G HA2 0.013 3.973 3.960 -0.000 0.000 0.686 129 G HA3 0.013 3.973 3.960 -0.000 0.000 0.686 129 G C -0.429 174.489 174.900 0.030 0.000 1.389 129 G CA -0.561 44.565 45.100 0.045 0.000 0.845 129 G HN 1.301 nan 8.290 nan 0.000 0.572 130 V N -1.042 118.876 119.914 0.006 0.000 2.628 130 V HA 1.002 5.122 4.120 -0.000 0.000 0.306 130 V C 0.544 176.585 176.094 -0.088 0.000 1.045 130 V CA 0.670 62.943 62.300 -0.044 0.000 0.905 130 V CB 1.644 33.430 31.823 -0.062 0.000 0.997 130 V HN 2.253 nan 8.190 nan 0.000 0.436 131 T N 0.265 114.712 114.554 -0.178 0.000 2.718 131 T HA 0.331 4.681 4.350 -0.000 0.000 0.267 131 T C 0.992 175.484 174.700 -0.347 0.000 0.957 131 T CA 0.208 62.093 62.100 -0.358 0.000 1.025 131 T CB 0.979 69.450 68.868 -0.663 0.000 1.355 131 T HN 0.779 nan 8.240 nan 0.000 0.572 132 C N -0.563 118.463 119.300 -0.457 0.000 2.446 132 C HA 0.077 4.537 4.460 -0.000 0.000 0.279 132 C C 2.261 177.190 174.990 -0.101 0.000 1.366 132 C CA 0.153 59.092 59.018 -0.132 0.000 1.763 132 C CB -1.890 25.893 27.740 0.072 0.000 1.929 132 C HN 0.817 nan 8.230 nan 0.000 0.509 133 Y N 2.291 122.223 120.300 -0.613 0.000 2.314 133 Y HA -0.128 4.422 4.550 -0.000 0.000 0.293 133 Y C 2.501 178.173 175.900 -0.381 0.000 1.129 133 Y CA 1.751 59.562 58.100 -0.483 0.000 1.201 133 Y CB -0.673 37.285 38.460 -0.837 0.000 0.999 133 Y HN 0.293 nan 8.280 nan 0.000 0.541 134 T N -1.166 113.178 114.554 -0.350 0.000 2.737 134 T HA -0.255 4.095 4.350 -0.000 0.000 0.269 134 T C 1.917 176.438 174.700 -0.297 0.000 1.040 134 T CA 1.707 63.620 62.100 -0.313 0.000 1.142 134 T CB -0.837 67.901 68.868 -0.217 0.000 0.861 134 T HN 0.459 nan 8.240 nan 0.000 0.456 135 C N -0.343 118.800 119.300 -0.262 0.000 2.487 135 C HA 0.191 4.651 4.460 -0.000 0.000 0.311 135 C C 2.584 177.385 174.990 -0.314 0.000 1.367 135 C CA -0.427 58.427 59.018 -0.273 0.000 1.865 135 C CB -0.770 26.794 27.740 -0.294 0.000 2.277 135 C HN 0.594 nan 8.230 nan 0.000 0.521 136 H N 0.839 119.778 119.070 -0.218 0.000 2.372 136 H HA 0.047 4.603 4.556 -0.000 0.000 0.301 136 H C 0.594 175.772 175.328 -0.250 0.000 1.065 136 H CA 0.856 56.803 56.048 -0.169 0.000 1.364 136 H CB -0.009 29.710 29.762 -0.072 0.000 1.406 136 H HN 0.266 nan 8.280 nan 0.000 0.521 137 R N -0.462 119.792 120.500 -0.409 0.000 3.416 137 R HA -0.170 4.170 4.340 -0.000 0.000 0.263 137 R C 0.981 177.212 176.300 -0.115 0.000 1.053 137 R CA 0.800 56.493 56.100 -0.679 0.000 0.705 137 R CB -2.720 27.303 30.300 -0.462 0.000 1.124 137 R HN 0.808 nan 8.270 nan 0.000 0.444 138 G N -1.581 107.290 108.800 0.118 0.000 2.141 138 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.231 138 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.231 138 G C 0.087 175.017 174.900 0.049 0.000 0.984 138 G CA 0.584 45.783 45.100 0.166 0.000 0.660 138 G HN 0.980 nan 8.290 nan 0.000 0.525 139 T N -3.512 111.065 114.554 0.037 0.000 2.916 139 T HA 0.687 5.037 4.350 -0.000 0.000 0.305 139 T C -1.827 172.908 174.700 0.058 0.000 1.119 139 T CA -0.950 61.147 62.100 -0.005 0.000 1.008 139 T CB 3.057 71.920 68.868 -0.009 0.000 1.129 139 T HN -0.130 nan 8.240 nan 0.000 0.480 140 P HA 0.069 nan 4.420 nan 0.000 0.216 140 P C 0.330 177.781 177.300 0.251 0.000 1.153 140 P CA 0.198 63.308 63.100 0.017 0.000 0.848 140 P CB 0.086 31.719 31.700 -0.111 0.000 0.787 141 L N 0.406 121.718 121.223 0.148 0.000 2.264 141 L HA 0.477 4.817 4.340 -0.000 0.000 0.289 141 L C -2.608 174.264 176.870 0.003 0.000 1.044 141 L CA -2.842 52.053 54.840 0.091 0.000 0.807 141 L CB 0.462 42.568 42.059 0.078 0.000 1.192 141 L HN -0.214 nan 8.230 nan 0.000 0.425 142 P HA 0.166 nan 4.420 nan 0.000 0.269 142 P C -2.155 175.038 177.300 -0.179 0.000 1.215 142 P CA -0.972 62.011 63.100 -0.195 0.000 0.780 142 P CB 0.073 31.584 31.700 -0.316 0.000 0.898 143 P HA -0.119 nan 4.420 nan 0.000 0.217 143 P C -0.380 176.566 177.300 -0.589 0.000 1.150 143 P CA 1.742 64.583 63.100 -0.432 0.000 0.832 143 P CB -0.023 31.352 31.700 -0.543 0.000 0.787 144 Y N 0.387 120.614 120.300 -0.122 0.000 2.575 144 Y HA 0.349 4.899 4.550 0.000 0.000 0.326 144 Y C 0.785 176.580 175.900 -0.174 0.000 0.979 144 Y CA -1.115 56.913 58.100 -0.121 0.000 1.286 144 Y CB 0.993 39.394 38.460 -0.099 0.000 1.093 144 Y HN -0.196 nan 8.280 nan 0.000 0.501 145 V N 0.026 119.868 119.914 -0.120 0.000 3.229 145 V HA 0.806 4.926 4.120 -0.000 0.000 0.310 145 V C -0.599 175.257 176.094 -0.397 0.000 1.206 145 V CA -1.085 61.048 62.300 -0.278 0.000 1.051 145 V CB 2.524 34.125 31.823 -0.370 0.000 1.183 145 V HN 0.495 nan 8.190 nan 0.000 0.466 146 R N 0.105 120.217 120.500 -0.647 0.000 2.508 146 R HA 0.504 4.844 4.340 -0.000 0.000 0.283 146 R C -1.836 174.005 176.300 -0.765 0.000 1.120 146 R CA -0.282 55.337 56.100 -0.801 0.000 0.958 146 R CB 1.461 30.945 30.300 -1.361 0.000 1.215 146 R HN 0.930 nan 8.270 nan 0.000 0.427 147 Y N 1.129 121.280 120.300 -0.249 0.000 2.496 147 Y HA 0.343 4.893 4.550 -0.000 0.000 0.325 147 Y C 1.875 177.800 175.900 0.041 0.000 1.271 147 Y CA -0.767 57.290 58.100 -0.071 0.000 1.368 147 Y CB 0.969 39.394 38.460 -0.059 0.000 1.415 147 Y HN 0.390 nan 8.280 nan 0.000 0.527 148 L N 0.927 122.313 121.223 0.271 0.000 2.711 148 L HA -0.007 4.333 4.340 -0.000 0.000 0.242 148 L C -0.049 176.906 176.870 0.142 0.000 1.153 148 L CA 0.762 55.725 54.840 0.204 0.000 0.898 148 L CB -0.957 41.181 42.059 0.131 0.000 1.044 148 L HN 0.634 nan 8.230 nan 0.000 0.437 149 E N -1.998 118.279 120.200 0.128 0.000 2.433 149 E HA 0.492 4.842 4.350 -0.000 0.000 0.278 149 E C -2.835 173.768 176.600 0.005 0.000 0.976 149 E CA -2.503 53.946 56.400 0.082 0.000 0.793 149 E CB 1.049 30.809 29.700 0.101 0.000 1.311 149 E HN -0.265 nan 8.360 nan 0.000 0.460 150 P HA 0.129 nan 4.420 nan 0.000 0.269 150 P C -0.805 176.439 177.300 -0.093 0.000 1.215 150 P CA 0.099 63.094 63.100 -0.175 0.000 0.780 150 P CB 0.602 32.138 31.700 -0.272 0.000 0.898 151 T N -0.879 113.629 114.554 -0.077 0.000 2.932 151 T HA 0.701 5.051 4.350 -0.000 0.000 0.318 151 T C -0.968 173.713 174.700 -0.031 0.000 1.265 151 T CA -0.828 61.252 62.100 -0.033 0.000 1.036 151 T CB 0.632 69.524 68.868 0.039 0.000 1.209 151 T HN 0.122 nan 8.240 nan 0.000 0.484 152 L N 1.804 123.005 121.223 -0.035 0.000 2.354 152 L HA 0.653 4.993 4.340 -0.000 0.000 0.269 152 L C -2.447 174.410 176.870 -0.022 0.000 1.005 152 L CA -2.613 52.210 54.840 -0.029 0.000 0.819 152 L CB 2.649 44.681 42.059 -0.045 0.000 1.311 152 L HN 0.476 nan 8.230 nan 0.000 0.423 153 P HA 0.211 nan 4.420 nan 0.000 0.275 153 P C 0.646 177.947 177.300 0.002 0.000 1.266 153 P CA -0.512 62.584 63.100 -0.007 0.000 0.793 153 P CB 0.746 32.441 31.700 -0.008 0.000 1.074 154 L N -1.025 120.224 121.223 0.044 0.000 2.141 154 L HA -0.051 4.289 4.340 -0.000 0.000 0.209 154 L C 1.149 178.029 176.870 0.015 0.000 1.094 154 L CA 1.108 56.017 54.840 0.114 0.000 0.763 154 L CB -0.581 41.612 42.059 0.222 0.000 0.908 154 L HN 0.428 nan 8.230 nan 0.000 0.437 155 N N 1.377 120.007 118.700 -0.117 0.000 2.414 155 N HA -0.008 4.732 4.740 -0.000 0.000 0.256 155 N C 0.043 175.406 175.510 -0.244 0.000 1.029 155 N CA -0.296 52.490 53.050 -0.440 0.000 0.948 155 N CB 0.680 38.968 38.487 -0.332 0.000 1.102 155 N HN 0.135 nan 8.380 nan 0.000 0.496 156 N N 2.466 121.015 118.700 -0.252 0.000 2.375 156 N HA 0.066 4.806 4.740 -0.000 0.000 0.220 156 N C 0.244 175.693 175.510 -0.103 0.000 1.170 156 N CA 0.137 53.112 53.050 -0.126 0.000 0.833 156 N CB 0.104 38.541 38.487 -0.083 0.000 1.069 156 N HN 0.457 nan 8.380 nan 0.000 0.479 157 R N -0.380 120.048 120.500 -0.121 0.000 2.397 157 R HA 0.206 4.546 4.340 -0.000 0.000 0.241 157 R C -0.436 175.835 176.300 -0.049 0.000 0.914 157 R CA -0.024 56.030 56.100 -0.077 0.000 1.071 157 R CB 0.486 30.734 30.300 -0.086 0.000 1.116 157 R HN 0.411 nan 8.270 nan 0.000 0.524 158 E N 1.035 121.205 120.200 -0.049 0.000 2.171 158 E HA 0.198 4.548 4.350 -0.000 0.000 0.271 158 E C -0.841 175.748 176.600 -0.017 0.000 0.916 158 E CA -0.509 55.876 56.400 -0.026 0.000 0.774 158 E CB 2.062 31.749 29.700 -0.021 0.000 1.128 158 E HN -0.153 nan 8.360 nan 0.000 0.403 159 T N 5.258 119.808 114.554 -0.007 0.000 2.784 159 T HA 0.125 4.475 4.350 -0.000 0.000 0.291 159 T C -1.954 172.746 174.700 0.000 0.000 0.942 159 T CA -1.003 61.096 62.100 -0.002 0.000 1.161 159 T CB 0.018 68.888 68.868 0.004 0.000 0.885 159 T HN 0.269 nan 8.240 nan 0.000 0.534 160 P HA 0.173 nan 4.420 nan 0.000 0.275 160 P C 0.368 177.673 177.300 0.008 0.000 1.227 160 P CA -0.495 62.602 63.100 -0.004 0.000 0.781 160 P CB 0.419 32.110 31.700 -0.015 0.000 0.906 161 T N -1.015 113.547 114.554 0.012 0.000 2.726 161 T HA -0.003 4.347 4.350 -0.000 0.000 0.294 161 T C 1.303 176.031 174.700 0.047 0.000 1.013 161 T CA 0.228 62.349 62.100 0.036 0.000 0.996 161 T CB 0.162 69.051 68.868 0.036 0.000 1.016 161 T HN 0.520 nan 8.240 nan 0.000 0.529 162 H N -0.207 118.860 119.070 -0.005 0.000 2.389 162 H HA 0.015 4.571 4.556 -0.000 0.000 0.299 162 H C 1.682 177.007 175.328 -0.005 0.000 1.081 162 H CA 1.967 58.012 56.048 -0.006 0.000 1.345 162 H CB -0.498 29.261 29.762 -0.005 0.000 1.393 162 H HN 0.345 nan 8.280 nan 0.000 0.520 163 V N 0.578 120.460 119.914 -0.054 0.000 2.453 163 V HA -0.141 3.979 4.120 -0.000 0.000 0.247 163 V C 2.078 178.116 176.094 -0.094 0.000 1.048 163 V CA 1.863 64.107 62.300 -0.094 0.000 1.049 163 V CB -0.373 31.451 31.823 0.001 0.000 0.672 163 V HN 0.482 nan 8.190 nan 0.000 0.457 164 E N 0.033 120.197 120.200 -0.061 0.000 2.265 164 E HA -0.120 4.230 4.350 -0.000 0.000 0.196 164 E C 0.991 177.544 176.600 -0.077 0.000 0.996 164 E CA 0.274 56.639 56.400 -0.058 0.000 0.832 164 E CB 0.029 29.709 29.700 -0.034 0.000 0.756 164 E HN 0.546 nan 8.360 nan 0.000 0.491 165 R N 0.576 121.010 120.500 -0.111 0.000 2.491 165 R HA 0.025 4.365 4.340 -0.000 0.000 0.283 165 R C 1.168 177.396 176.300 -0.119 0.000 1.072 165 R CA -0.288 55.743 56.100 -0.115 0.000 1.048 165 R CB 1.080 31.302 30.300 -0.129 0.000 0.983 165 R HN -0.012 nan 8.270 nan 0.000 0.450 166 V N 3.075 122.935 119.914 -0.090 0.000 2.759 166 V HA -0.202 3.918 4.120 -0.000 0.000 0.256 166 V C 1.081 177.135 176.094 -0.066 0.000 1.080 166 V CA 1.949 64.209 62.300 -0.067 0.000 1.101 166 V CB -0.191 31.583 31.823 -0.081 0.000 0.698 166 V HN 0.718 nan 8.190 nan 0.000 0.477 167 E N 0.124 120.272 120.200 -0.088 0.000 2.107 167 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 167 E C 1.125 177.670 176.600 -0.091 0.000 0.982 167 E CA 0.908 57.263 56.400 -0.076 0.000 0.809 167 E CB -0.426 29.237 29.700 -0.061 0.000 0.756 167 E HN 0.544 nan 8.360 nan 0.000 0.459 168 T N 1.709 116.162 114.554 -0.169 0.000 2.751 168 T HA 0.121 4.471 4.350 -0.000 0.000 0.290 168 T C 0.806 175.454 174.700 -0.086 0.000 0.919 168 T CA -0.022 61.957 62.100 -0.201 0.000 1.136 168 T CB 0.612 69.206 68.868 -0.456 0.000 0.875 168 T HN 0.077 nan 8.240 nan 0.000 0.532 169 R N 1.737 122.211 120.500 -0.044 0.000 2.193 169 R HA -0.050 4.290 4.340 -0.000 0.000 0.213 169 R C 2.619 178.932 176.300 0.022 0.000 1.055 169 R CA 1.033 57.125 56.100 -0.013 0.000 0.995 169 R CB -0.082 30.194 30.300 -0.040 0.000 0.893 169 R HN 0.683 nan 8.270 nan 0.000 0.459 170 S N -0.076 115.628 115.700 0.007 0.000 2.402 170 S HA -0.077 4.393 4.470 -0.000 0.000 0.229 170 S C 2.035 176.655 174.600 0.033 0.000 1.021 170 S CA 1.027 59.240 58.200 0.022 0.000 0.974 170 S CB -0.346 62.866 63.200 0.021 0.000 0.800 170 S HN 0.443 nan 8.310 nan 0.000 0.484 171 G N -0.398 108.411 108.800 0.015 0.000 2.920 171 G HA2 0.012 3.972 3.960 -0.000 0.000 0.208 171 G HA3 0.012 3.972 3.960 -0.000 0.000 0.208 171 G C 0.864 175.769 174.900 0.008 0.000 1.159 171 G CA 0.121 45.220 45.100 -0.001 0.000 0.784 171 G HN 0.486 nan 8.290 nan 0.000 0.535 172 Y N 1.554 121.820 120.300 -0.058 0.000 2.002 172 Y HA -0.314 4.236 4.550 -0.000 0.000 0.268 172 Y C 2.733 178.601 175.900 -0.053 0.000 1.177 172 Y CA 2.269 60.334 58.100 -0.058 0.000 1.111 172 Y CB -0.469 37.956 38.460 -0.058 0.000 0.952 172 Y HN 0.051 nan 8.280 nan 0.000 0.491 173 V N -0.942 118.971 119.914 -0.002 0.000 2.392 173 V HA -0.332 3.788 4.120 -0.000 0.000 0.249 173 V C 2.361 178.365 176.094 -0.151 0.000 1.059 173 V CA 1.768 64.013 62.300 -0.091 0.000 1.051 173 V CB -0.927 30.909 31.823 0.020 0.000 0.658 173 V HN 0.407 nan 8.190 nan 0.000 0.455 174 V N -0.333 119.514 119.914 -0.111 0.000 2.515 174 V HA -0.195 3.925 4.120 -0.000 0.000 0.250 174 V C 2.602 178.589 176.094 -0.177 0.000 1.058 174 V CA 1.742 63.969 62.300 -0.122 0.000 1.064 174 V CB -0.697 31.083 31.823 -0.073 0.000 0.675 174 V HN 0.495 nan 8.190 nan 0.000 0.461 175 R N -0.556 119.823 120.500 -0.201 0.000 2.081 175 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 175 R C 2.193 178.349 176.300 -0.239 0.000 1.131 175 R CA 1.455 57.425 56.100 -0.216 0.000 0.960 175 R CB -0.550 29.609 30.300 -0.235 0.000 0.856 175 R HN 0.341 nan 8.270 nan 0.000 0.436 176 L N 0.684 121.705 121.223 -0.337 0.000 2.217 176 L HA 0.003 4.343 4.340 -0.000 0.000 0.211 176 L C 2.151 178.944 176.870 -0.129 0.000 1.107 176 L CA 1.452 56.138 54.840 -0.257 0.000 0.783 176 L CB -0.474 41.372 42.059 -0.355 0.000 0.919 176 L HN 0.106 nan 8.230 nan 0.000 0.442 177 A N -0.720 122.004 122.820 -0.161 0.000 1.872 177 A HA -0.170 4.150 4.320 -0.000 0.000 0.214 177 A C 2.269 179.701 177.584 -0.253 0.000 1.187 177 A CA 1.527 53.470 52.037 -0.157 0.000 0.614 177 A CB -0.374 18.536 19.000 -0.151 0.000 0.826 177 A HN 0.436 nan 8.150 nan 0.000 0.442 178 K N -1.945 118.242 120.400 -0.356 0.000 2.365 178 K HA -0.065 4.255 4.320 -0.000 0.000 0.199 178 K C 1.674 178.170 176.600 -0.173 0.000 1.045 178 K CA 1.051 57.057 56.287 -0.468 0.000 0.962 178 K CB -0.185 32.051 32.500 -0.441 0.000 0.759 178 K HN 0.601 nan 8.250 nan 0.000 0.469 179 Y N 1.724 121.911 120.300 -0.187 0.000 2.395 179 Y HA -0.119 4.431 4.550 0.000 0.000 0.293 179 Y C 1.862 177.708 175.900 -0.091 0.000 1.123 179 Y CA 1.204 59.237 58.100 -0.112 0.000 1.227 179 Y CB 0.257 38.665 38.460 -0.087 0.000 1.012 179 Y HN -0.013 nan 8.280 nan 0.000 0.552 180 T N -2.260 112.268 114.554 -0.043 0.000 3.264 180 T HA 0.517 4.867 4.350 -0.000 0.000 0.257 180 T C 0.793 175.427 174.700 -0.109 0.000 0.976 180 T CA -0.002 62.040 62.100 -0.097 0.000 0.908 180 T CB -0.652 68.183 68.868 -0.056 0.000 1.082 180 T HN 0.519 nan 8.240 nan 0.000 0.567 181 A N 0.613 123.383 122.820 -0.084 0.000 2.791 181 A HA -0.211 4.109 4.320 -0.000 0.000 0.292 181 A C 0.778 178.485 177.584 0.206 0.000 1.487 181 A CA 0.842 52.908 52.037 0.048 0.000 0.760 181 A CB -2.874 16.121 19.000 -0.010 0.000 1.031 181 A HN 1.170 nan 8.150 nan 0.000 0.503 182 Y N -2.831 117.435 120.300 -0.057 0.000 4.786 182 Y HA -0.281 4.269 4.550 0.000 0.000 0.243 182 Y C 1.142 177.021 175.900 -0.035 0.000 1.027 182 Y CA 1.679 59.755 58.100 -0.040 0.000 2.052 182 Y CB -2.390 36.048 38.460 -0.037 0.000 1.578 182 Y HN 1.646 nan 8.280 nan 0.000 0.655 183 S N -0.037 115.686 115.700 0.039 0.000 2.614 183 S HA 0.729 5.199 4.470 -0.000 0.000 0.265 183 S C 0.917 175.533 174.600 0.026 0.000 1.303 183 S CA -0.304 57.907 58.200 0.018 0.000 1.000 183 S CB 1.971 65.128 63.200 -0.072 0.000 0.935 183 S HN 0.781 nan 8.310 nan 0.000 0.551 184 A N 1.467 124.320 122.820 0.055 0.000 2.833 184 A HA 0.444 4.764 4.320 -0.000 0.000 0.293 184 A C 0.124 177.770 177.584 0.104 0.000 1.338 184 A CA -0.624 51.451 52.037 0.063 0.000 0.959 184 A CB -0.791 18.252 19.000 0.072 0.000 1.094 184 A HN 0.769 nan 8.150 nan 0.000 0.569 185 L N 1.121 122.410 121.223 0.109 0.000 2.283 185 L HA 0.168 4.508 4.340 -0.000 0.000 0.287 185 L C 0.949 177.932 176.870 0.189 0.000 1.073 185 L CA -0.252 54.722 54.840 0.224 0.000 0.822 185 L CB 0.498 42.658 42.059 0.168 0.000 1.186 185 L HN 0.485 nan 8.230 nan 0.000 0.436 186 N N 3.878 122.630 118.700 0.087 0.000 3.115 186 N HA 0.074 4.814 4.740 -0.000 0.000 0.305 186 N C -1.394 173.797 175.510 -0.531 0.000 1.305 186 N CA -0.005 52.913 53.050 -0.218 0.000 1.154 186 N CB 0.059 38.343 38.487 -0.337 0.000 1.454 186 N HN 0.412 nan 8.380 nan 0.000 0.551 187 Y N -1.006 119.329 120.300 0.058 0.000 2.544 187 Y HA 0.178 4.728 4.550 -0.000 0.000 0.342 187 Y C -0.724 175.222 175.900 0.077 0.000 1.062 187 Y CA -1.286 56.856 58.100 0.070 0.000 1.023 187 Y CB 1.422 39.944 38.460 0.103 0.000 1.308 187 Y HN 0.021 nan 8.280 nan 0.000 0.457 188 D N 3.841 124.376 120.400 0.225 0.000 2.473 188 D HA 0.310 4.950 4.640 -0.000 0.000 0.226 188 D C -2.012 174.402 176.300 0.190 0.000 1.089 188 D CA -2.612 51.477 54.000 0.149 0.000 0.883 188 D CB 1.504 42.351 40.800 0.078 0.000 1.029 188 D HN 0.148 nan 8.370 nan 0.000 0.517 189 P HA -0.064 nan 4.420 nan 0.000 0.227 189 P C 1.491 179.015 177.300 0.372 0.000 1.161 189 P CA 0.164 63.507 63.100 0.406 0.000 0.788 189 P CB 0.113 32.060 31.700 0.412 0.000 0.822 190 F N 2.685 122.749 119.950 0.191 0.000 2.031 190 F HA -0.184 4.343 4.527 -0.000 0.000 0.295 190 F C 2.188 178.004 175.800 0.026 0.000 1.133 190 F CA 2.752 60.812 58.000 0.099 0.000 1.188 190 F CB -1.375 37.591 39.000 -0.057 0.000 0.974 190 F HN -0.069 nan 8.300 nan 0.000 0.473 191 T N -1.202 113.229 114.554 -0.206 0.000 2.929 191 T HA -0.206 4.144 4.350 -0.000 0.000 0.271 191 T C 1.942 176.460 174.700 -0.304 0.000 1.085 191 T CA 1.648 63.555 62.100 -0.322 0.000 1.125 191 T CB -0.581 68.262 68.868 -0.040 0.000 0.874 191 T HN 0.425 nan 8.240 nan 0.000 0.494 192 M N -0.592 118.849 119.600 -0.265 0.000 2.160 192 M HA 0.231 4.711 4.480 -0.000 0.000 0.264 192 M C 1.408 177.345 176.300 -0.604 0.000 1.073 192 M CA 1.504 56.521 55.300 -0.473 0.000 1.142 192 M CB -0.050 32.165 32.600 -0.642 0.000 1.358 192 M HN 0.259 nan 8.290 nan 0.000 0.422 193 F N -1.264 118.607 119.950 -0.132 0.000 2.680 193 F HA 0.218 4.745 4.527 0.000 0.000 0.290 193 F C 1.692 177.391 175.800 -0.169 0.000 1.114 193 F CA 0.306 58.237 58.000 -0.116 0.000 1.333 193 F CB 0.150 39.117 39.000 -0.056 0.000 1.091 193 F HN -0.081 nan 8.300 nan 0.000 0.606 194 L N -1.088 120.066 121.223 -0.115 0.000 2.500 194 L HA 0.305 4.645 4.340 -0.000 0.000 0.219 194 L C 2.339 178.999 176.870 -0.350 0.000 1.057 194 L CA 0.667 55.408 54.840 -0.164 0.000 0.854 194 L CB -0.407 41.671 42.059 0.031 0.000 1.078 194 L HN 0.016 nan 8.230 nan 0.000 0.480 195 A N 0.846 123.229 122.820 -0.728 0.000 2.121 195 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 195 A C 0.729 178.166 177.584 -0.244 0.000 1.154 195 A CA 1.498 53.188 52.037 -0.578 0.000 0.679 195 A CB -0.581 17.968 19.000 -0.751 0.000 0.795 195 A HN 0.658 nan 8.150 nan 0.000 0.458 196 N N -1.937 116.639 118.700 -0.207 0.000 3.449 196 N HA 0.235 4.975 4.740 -0.000 0.000 0.312 196 N C -1.372 174.086 175.510 -0.088 0.000 1.582 196 N CA -0.091 52.891 53.050 -0.114 0.000 0.850 196 N CB 0.011 38.440 38.487 -0.097 0.000 1.822 196 N HN -0.043 nan 8.380 nan 0.000 0.577 197 D N -1.620 118.748 120.400 -0.053 0.000 2.593 197 D HA 0.210 4.850 4.640 -0.000 0.000 0.241 197 D C -0.133 176.154 176.300 -0.022 0.000 1.257 197 D CA -0.227 53.755 54.000 -0.029 0.000 0.828 197 D CB 0.049 40.843 40.800 -0.010 0.000 1.049 197 D HN 0.580 nan 8.370 nan 0.000 0.490 198 K N -0.019 120.352 120.400 -0.048 0.000 2.487 198 K HA 0.155 4.475 4.320 -0.000 0.000 0.192 198 K C 0.657 177.231 176.600 -0.044 0.000 1.027 198 K CA 0.197 56.456 56.287 -0.046 0.000 1.054 198 K CB 0.664 33.125 32.500 -0.065 0.000 0.824 198 K HN 0.026 nan 8.250 nan 0.000 0.510 199 R N 0.422 120.900 120.500 -0.036 0.000 2.854 199 R HA 0.239 4.579 4.340 -0.000 0.000 0.271 199 R C -1.029 175.362 176.300 0.150 0.000 0.994 199 R CA -0.861 55.235 56.100 -0.007 0.000 0.945 199 R CB 1.717 31.878 30.300 -0.231 0.000 1.194 199 R HN -0.177 nan 8.270 nan 0.000 0.476 200 Q N 1.166 121.086 119.800 0.200 0.000 2.322 200 Q HA 0.232 4.572 4.340 -0.000 0.000 0.265 200 Q C -0.095 176.065 176.000 0.268 0.000 0.985 200 Q CA -0.228 55.695 55.803 0.199 0.000 0.849 200 Q CB 2.024 30.837 28.738 0.125 0.000 1.274 200 Q HN 0.505 nan 8.270 nan 0.000 0.449 201 V N 3.396 123.398 119.914 0.146 0.000 2.719 201 V HA 0.043 4.163 4.120 -0.000 0.000 0.252 201 V C 0.613 176.686 176.094 -0.036 0.000 1.065 201 V CA 1.059 63.304 62.300 -0.091 0.000 1.086 201 V CB -0.389 31.302 31.823 -0.220 0.000 0.700 201 V HN 0.596 nan 8.190 nan 0.000 0.467 202 R N 0.443 120.975 120.500 0.054 0.000 2.298 202 R HA 0.307 4.647 4.340 -0.000 0.000 0.310 202 R C 0.742 177.072 176.300 0.050 0.000 1.068 202 R CA 0.217 56.352 56.100 0.058 0.000 0.957 202 R CB 1.430 31.794 30.300 0.108 0.000 1.003 202 R HN 0.304 nan 8.270 nan 0.000 0.454 203 V N -0.076 119.851 119.914 0.022 0.000 3.484 203 V HA 0.122 4.242 4.120 -0.000 0.000 0.252 203 V C 0.713 176.814 176.094 0.012 0.000 1.282 203 V CA -0.188 62.123 62.300 0.019 0.000 1.104 203 V CB 0.426 32.249 31.823 0.001 0.000 0.868 203 V HN 0.295 nan 8.190 nan 0.000 0.457 204 V N 3.595 123.512 119.914 0.005 0.000 2.599 204 V HA 0.218 4.338 4.120 -0.000 0.000 0.300 204 V C -1.620 174.488 176.094 0.022 0.000 1.034 204 V CA -0.808 61.495 62.300 0.006 0.000 1.115 204 V CB -0.249 31.579 31.823 0.009 0.000 0.934 204 V HN 0.415 nan 8.190 nan 0.000 0.485 205 P HA 0.082 nan 4.420 nan 0.000 0.269 205 P C 0.097 177.413 177.300 0.027 0.000 1.217 205 P CA -0.085 63.029 63.100 0.023 0.000 0.783 205 P CB 0.343 32.052 31.700 0.015 0.000 0.898 206 Q N -0.092 119.726 119.800 0.030 0.000 2.186 206 Q HA 0.162 4.502 4.340 -0.000 0.000 0.241 206 Q C -0.203 175.811 176.000 0.023 0.000 0.849 206 Q CA 0.254 56.076 55.803 0.033 0.000 1.053 206 Q CB 0.281 29.046 28.738 0.045 0.000 1.146 206 Q HN 0.627 nan 8.270 nan 0.000 0.475 207 T N -4.963 109.601 114.554 0.017 0.000 2.933 207 T HA 0.626 4.976 4.350 -0.000 0.000 0.305 207 T C 0.969 175.674 174.700 0.008 0.000 1.092 207 T CA -0.127 61.981 62.100 0.012 0.000 1.008 207 T CB 1.838 70.713 68.868 0.011 0.000 1.102 207 T HN -0.044 nan 8.240 nan 0.000 0.469 208 A N 2.881 125.704 122.820 0.005 0.000 1.881 208 A HA 0.063 4.383 4.320 -0.000 0.000 0.219 208 A C 1.042 178.628 177.584 0.003 0.000 1.215 208 A CA 1.257 53.296 52.037 0.002 0.000 0.648 208 A CB -1.101 17.899 19.000 0.000 0.000 0.832 208 A HN 0.825 nan 8.150 nan 0.000 0.455 209 L N -0.440 120.786 121.223 0.004 0.000 2.399 209 L HA 0.370 4.710 4.340 -0.000 0.000 0.265 209 L C -2.362 174.512 176.870 0.006 0.000 1.089 209 L CA -2.211 52.631 54.840 0.004 0.000 0.802 209 L CB 0.537 42.598 42.059 0.004 0.000 1.180 209 L HN 0.093 nan 8.230 nan 0.000 0.454 210 P HA 0.147 nan 4.420 nan 0.000 0.282 210 P C -0.714 176.591 177.300 0.009 0.000 1.262 210 P CA -0.549 62.556 63.100 0.008 0.000 0.773 210 P CB 0.746 32.451 31.700 0.008 0.000 0.879 211 L N 5.718 126.947 121.223 0.010 0.000 2.477 211 L HA 0.078 4.418 4.340 -0.000 0.000 0.272 211 L C -0.136 176.740 176.870 0.010 0.000 1.157 211 L CA -0.090 54.756 54.840 0.010 0.000 0.889 211 L CB 0.073 42.139 42.059 0.012 0.000 1.158 211 L HN 0.106 nan 8.230 nan 0.000 0.473 212 V N 6.442 126.361 119.914 0.009 0.000 2.788 212 V HA 0.276 4.396 4.120 -0.000 0.000 0.307 212 V C 1.505 177.605 176.094 0.009 0.000 1.069 212 V CA 1.331 63.636 62.300 0.008 0.000 1.173 212 V CB 0.373 32.201 31.823 0.007 0.000 0.925 212 V HN 1.139 nan 8.190 nan 0.000 0.492 213 G N 3.129 111.935 108.800 0.009 0.000 2.225 213 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.254 213 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.254 213 G C 0.544 175.451 174.900 0.011 0.000 0.988 213 G CA 0.836 45.942 45.100 0.010 0.000 0.625 213 G HN 1.760 nan 8.290 nan 0.000 0.527 214 V N -3.127 116.794 119.914 0.012 0.000 3.432 214 V HA 0.631 4.751 4.120 -0.000 0.000 0.298 214 V C 1.225 177.328 176.094 0.015 0.000 1.464 214 V CA 1.291 63.600 62.300 0.015 0.000 1.046 214 V CB 0.777 32.610 31.823 0.016 0.000 0.887 214 V HN 0.402 nan 8.190 nan 0.000 0.441 215 S N 1.552 117.260 115.700 0.013 0.000 2.601 215 S HA 0.518 4.988 4.470 -0.000 0.000 0.244 215 S C 0.140 174.748 174.600 0.013 0.000 1.001 215 S CA -0.460 57.748 58.200 0.013 0.000 0.984 215 S CB -0.020 63.187 63.200 0.012 0.000 0.842 215 S HN 0.507 nan 8.310 nan 0.000 0.474 216 R N 0.447 120.955 120.500 0.013 0.000 2.626 216 R HA 0.578 4.918 4.340 -0.000 0.000 0.274 216 R C 0.622 176.931 176.300 0.013 0.000 1.031 216 R CA 0.112 56.219 56.100 0.013 0.000 0.898 216 R CB 1.203 31.510 30.300 0.011 0.000 1.222 216 R HN 0.328 nan 8.270 nan 0.000 0.455 217 G N 2.420 111.229 108.800 0.014 0.000 2.566 217 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.280 217 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.280 217 G C 0.493 175.402 174.900 0.015 0.000 1.225 217 G CA 0.551 45.659 45.100 0.014 0.000 0.966 217 G HN 0.598 nan 8.290 nan 0.000 0.560 218 K N 1.139 121.547 120.400 0.013 0.000 2.442 218 K HA 0.049 4.369 4.320 -0.000 0.000 0.198 218 K C 2.099 178.708 176.600 0.013 0.000 1.042 218 K CA 1.420 57.715 56.287 0.013 0.000 0.958 218 K CB -0.036 32.470 32.500 0.010 0.000 0.766 218 K HN 0.616 nan 8.250 nan 0.000 0.474 219 E N 0.421 120.629 120.200 0.014 0.000 2.481 219 E HA -0.016 4.334 4.350 -0.000 0.000 0.195 219 E C 0.050 176.660 176.600 0.017 0.000 1.047 219 E CA 0.255 56.663 56.400 0.014 0.000 0.867 219 E CB 0.244 29.952 29.700 0.013 0.000 0.858 219 E HN 0.153 nan 8.360 nan 0.000 0.513 220 R N 0.840 121.351 120.500 0.019 0.000 2.536 220 R HA 0.381 4.721 4.340 -0.000 0.000 0.279 220 R C -0.169 176.147 176.300 0.026 0.000 1.001 220 R CA -0.653 55.461 56.100 0.023 0.000 1.027 220 R CB 1.099 31.413 30.300 0.023 0.000 1.096 220 R HN -0.092 nan 8.270 nan 0.000 0.502 221 R N 2.818 123.336 120.500 0.030 0.000 2.267 221 R HA 0.167 4.507 4.340 -0.000 0.000 0.319 221 R C -1.830 174.495 176.300 0.041 0.000 1.067 221 R CA -1.439 54.682 56.100 0.035 0.000 0.936 221 R CB 0.304 30.627 30.300 0.038 0.000 1.006 221 R HN 0.439 nan 8.270 nan 0.000 0.452 222 P HA -0.084 nan 4.420 nan 0.000 0.270 222 P C 0.513 177.863 177.300 0.084 0.000 1.227 222 P CA -0.331 62.805 63.100 0.060 0.000 0.788 222 P CB 0.713 32.447 31.700 0.057 0.000 0.926 223 L N 1.981 123.275 121.223 0.118 0.000 2.131 223 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 223 L C 2.553 179.603 176.870 0.301 0.000 1.092 223 L CA 2.358 57.307 54.840 0.183 0.000 0.759 223 L CB -1.344 40.860 42.059 0.242 0.000 0.903 223 L HN 0.525 nan 8.230 nan 0.000 0.435 224 S N -1.183 114.652 115.700 0.226 0.000 2.389 224 S HA -0.316 4.154 4.470 -0.000 0.000 0.231 224 S C 1.749 176.331 174.600 -0.031 0.000 1.052 224 S CA 1.614 59.878 58.200 0.108 0.000 1.053 224 S CB -1.040 62.221 63.200 0.102 0.000 0.886 224 S HN 0.510 nan 8.310 nan 0.000 0.456 225 D N 2.534 122.948 120.400 0.023 0.000 2.116 225 D HA -0.036 4.604 4.640 -0.000 0.000 0.193 225 D C 2.337 178.653 176.300 0.027 0.000 0.998 225 D CA 1.615 55.628 54.000 0.022 0.000 0.836 225 D CB -0.888 39.947 40.800 0.058 0.000 0.951 225 D HN 0.567 nan 8.370 nan 0.000 0.449 226 A N 0.103 122.944 122.820 0.036 0.000 1.865 226 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 226 A C 2.107 179.680 177.584 -0.020 0.000 1.191 226 A CA 1.531 53.552 52.037 -0.027 0.000 0.623 226 A CB -1.342 17.608 19.000 -0.084 0.000 0.826 226 A HN 0.276 nan 8.150 nan 0.000 0.444 227 Y N -0.086 120.158 120.300 -0.094 0.000 2.096 227 Y HA -0.280 4.270 4.550 0.000 0.000 0.278 227 Y C 2.966 178.778 175.900 -0.147 0.000 1.192 227 Y CA 1.661 59.716 58.100 -0.075 0.000 1.143 227 Y CB -0.694 37.657 38.460 -0.180 0.000 0.963 227 Y HN 0.347 nan 8.280 nan 0.000 0.505 228 A N -1.041 121.667 122.820 -0.187 0.000 1.898 228 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 228 A C 2.289 179.963 177.584 0.149 0.000 1.181 228 A CA 2.063 54.070 52.037 -0.050 0.000 0.620 228 A CB -1.167 17.809 19.000 -0.039 0.000 0.819 228 A HN 0.427 nan 8.150 nan 0.000 0.442 229 T N -0.701 113.875 114.554 0.036 0.000 2.746 229 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 229 T C 1.604 176.269 174.700 -0.058 0.000 1.039 229 T CA 1.553 63.556 62.100 -0.161 0.000 1.142 229 T CB -0.367 68.412 68.868 -0.149 0.000 0.866 229 T HN 0.455 nan 8.240 nan 0.000 0.444 230 F N 2.463 122.311 119.950 -0.169 0.000 2.134 230 F HA 0.041 4.568 4.527 0.000 0.000 0.299 230 F C 2.406 178.162 175.800 -0.073 0.000 1.097 230 F CA 0.619 58.520 58.000 -0.167 0.000 1.264 230 F CB -1.137 37.757 39.000 -0.177 0.000 1.001 230 F HN 0.151 nan 8.300 nan 0.000 0.479 231 A N 0.636 123.408 122.820 -0.080 0.000 1.873 231 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 231 A C 2.207 179.757 177.584 -0.057 0.000 1.193 231 A CA 1.994 53.975 52.037 -0.095 0.000 0.629 231 A CB -1.473 17.602 19.000 0.125 0.000 0.826 231 A HN 0.492 nan 8.150 nan 0.000 0.447 232 L N -1.055 120.169 121.223 0.001 0.000 2.083 232 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 232 L C 2.312 179.139 176.870 -0.070 0.000 1.083 232 L CA 2.009 56.844 54.840 -0.009 0.000 0.752 232 L CB -0.393 41.580 42.059 -0.143 0.000 0.899 232 L HN 0.333 nan 8.230 nan 0.000 0.433 233 M N -1.614 117.937 119.600 -0.081 0.000 2.236 233 M HA -0.097 4.383 4.480 -0.000 0.000 0.266 233 M C 2.202 178.467 176.300 -0.058 0.000 1.070 233 M CA 1.228 56.505 55.300 -0.038 0.000 1.137 233 M CB -0.824 31.785 32.600 0.014 0.000 1.378 233 M HN 0.310 nan 8.290 nan 0.000 0.426 234 M N -0.666 118.845 119.600 -0.149 0.000 2.149 234 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 234 M C 2.379 178.580 176.300 -0.165 0.000 1.064 234 M CA 1.436 56.624 55.300 -0.185 0.000 1.102 234 M CB -1.258 31.127 32.600 -0.358 0.000 1.369 234 M HN 0.268 nan 8.290 nan 0.000 0.408 235 S N 0.417 116.000 115.700 -0.195 0.000 2.371 235 S HA -0.011 4.459 4.470 -0.000 0.000 0.224 235 S C 1.855 176.315 174.600 -0.233 0.000 1.029 235 S CA 0.615 58.631 58.200 -0.306 0.000 0.978 235 S CB -0.093 62.848 63.200 -0.431 0.000 0.833 235 S HN 0.356 nan 8.310 nan 0.000 0.466 236 I N 1.070 121.560 120.570 -0.134 0.000 2.163 236 I HA -0.174 3.996 4.170 -0.000 0.000 0.243 236 I C 2.584 178.652 176.117 -0.080 0.000 1.085 236 I CA 1.214 62.462 61.300 -0.087 0.000 1.347 236 I CB -0.451 37.529 38.000 -0.032 0.000 1.044 236 I HN 0.244 nan 8.210 nan 0.000 0.408 237 S N 0.085 115.754 115.700 -0.053 0.000 2.359 237 S HA -0.262 4.208 4.470 -0.000 0.000 0.224 237 S C 1.693 176.250 174.600 -0.072 0.000 1.035 237 S CA 1.932 60.115 58.200 -0.028 0.000 1.018 237 S CB -0.365 62.839 63.200 0.006 0.000 0.876 237 S HN 0.456 nan 8.310 nan 0.000 0.448 238 D N 0.464 120.802 120.400 -0.105 0.000 2.149 238 D HA 0.040 4.680 4.640 -0.000 0.000 0.201 238 D C 2.085 178.297 176.300 -0.148 0.000 0.972 238 D CA 0.758 54.690 54.000 -0.113 0.000 0.835 238 D CB -0.051 40.676 40.800 -0.121 0.000 0.966 238 D HN 0.183 nan 8.370 nan 0.000 0.476 239 S N -0.388 115.203 115.700 -0.181 0.000 2.359 239 S HA -0.097 4.373 4.470 -0.000 0.000 0.224 239 S C 1.891 176.389 174.600 -0.169 0.000 1.035 239 S CA 0.743 58.828 58.200 -0.191 0.000 1.018 239 S CB -0.194 62.902 63.200 -0.173 0.000 0.876 239 S HN 0.324 nan 8.310 nan 0.000 0.448 240 L N 0.386 121.503 121.223 -0.175 0.000 2.492 240 L HA 0.184 4.524 4.340 -0.000 0.000 0.223 240 L C 1.527 178.286 176.870 -0.185 0.000 1.132 240 L CA 0.489 55.200 54.840 -0.215 0.000 0.850 240 L CB -0.958 40.955 42.059 -0.244 0.000 0.966 240 L HN 0.525 nan 8.230 nan 0.000 0.454 241 G N 1.057 109.770 108.800 -0.146 0.000 2.256 241 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.272 241 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.272 241 G C 0.127 174.939 174.900 -0.145 0.000 1.076 241 G CA 0.595 45.621 45.100 -0.123 0.000 0.882 241 G HN 0.358 nan 8.290 nan 0.000 0.497 242 T N -1.149 113.323 114.554 -0.137 0.000 2.654 242 T HA 0.710 5.060 4.350 -0.000 0.000 0.289 242 T C 0.104 174.785 174.700 -0.033 0.000 1.062 242 T CA 0.322 62.332 62.100 -0.149 0.000 1.041 242 T CB 1.081 69.749 68.868 -0.333 0.000 1.417 242 T HN 0.960 nan 8.240 nan 0.000 0.510 243 N N -1.241 117.474 118.700 0.026 0.000 2.701 243 N HA 0.385 5.125 4.740 -0.000 0.000 0.290 243 N C 0.872 176.491 175.510 0.182 0.000 1.338 243 N CA -0.719 52.387 53.050 0.092 0.000 0.799 243 N CB 0.501 39.032 38.487 0.075 0.000 1.491 243 N HN 0.512 nan 8.380 nan 0.000 0.540 244 C N -1.023 118.396 119.300 0.197 0.000 2.419 244 C HA -0.088 4.372 4.460 -0.000 0.000 0.281 244 C C 2.373 177.531 174.990 0.280 0.000 1.336 244 C CA 1.143 60.334 59.018 0.288 0.000 1.770 244 C CB -1.744 26.184 27.740 0.313 0.000 1.929 244 C HN 0.926 nan 8.230 nan 0.000 0.509 245 T N -1.573 113.097 114.554 0.193 0.000 3.085 245 T HA -0.082 4.268 4.350 -0.000 0.000 0.263 245 T C 1.341 176.140 174.700 0.164 0.000 1.127 245 T CA 0.531 62.713 62.100 0.137 0.000 1.103 245 T CB -0.540 68.384 68.868 0.093 0.000 0.921 245 T HN 0.429 nan 8.240 nan 0.000 0.510 246 F N 1.266 121.237 119.950 0.035 0.000 2.407 246 F HA 0.148 4.675 4.527 -0.000 0.000 0.299 246 F C 1.595 177.387 175.800 -0.013 0.000 1.097 246 F CA -0.603 57.403 58.000 0.010 0.000 1.422 246 F CB -0.203 38.800 39.000 0.004 0.000 1.067 246 F HN 0.300 nan 8.300 nan 0.000 0.539 247 C N -1.512 117.728 119.300 -0.100 0.000 3.730 247 C HA 0.309 4.769 4.460 -0.000 0.000 0.397 247 C C 0.310 175.061 174.990 -0.397 0.000 1.468 247 C CA -0.437 58.396 59.018 -0.309 0.000 1.931 247 C CB -0.732 26.821 27.740 -0.311 0.000 2.773 247 C HN 0.170 nan 8.230 nan 0.000 0.692 248 H N 1.131 120.154 119.070 -0.078 0.000 2.670 248 H HA 0.342 4.898 4.556 -0.000 0.000 0.361 248 H C -0.995 174.221 175.328 -0.187 0.000 1.169 248 H CA -0.213 55.746 56.048 -0.150 0.000 1.198 248 H CB 1.214 30.918 29.762 -0.098 0.000 1.700 248 H HN 0.050 nan 8.280 nan 0.000 0.542 249 N N 0.421 119.050 118.700 -0.119 0.000 2.426 249 N HA 0.159 4.899 4.740 -0.000 0.000 0.257 249 N C 0.596 175.835 175.510 -0.453 0.000 1.002 249 N CA -0.146 52.787 53.050 -0.195 0.000 0.942 249 N CB 1.342 39.739 38.487 -0.149 0.000 1.112 249 N HN 0.695 nan 8.380 nan 0.000 0.499 250 A N 3.636 126.137 122.820 -0.531 0.000 2.019 250 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 250 A C 1.885 179.077 177.584 -0.652 0.000 1.164 250 A CA 1.446 52.919 52.037 -0.939 0.000 0.644 250 A CB -0.634 18.119 19.000 -0.413 0.000 0.805 250 A HN 0.886 nan 8.150 nan 0.000 0.449 251 Q N -0.770 118.821 119.800 -0.348 0.000 2.028 251 Q HA -0.223 4.117 4.340 -0.000 0.000 0.213 251 Q C 0.569 176.426 176.000 -0.238 0.000 1.017 251 Q CA 2.037 57.709 55.803 -0.217 0.000 0.875 251 Q CB -0.208 28.442 28.738 -0.147 0.000 0.962 251 Q HN 0.515 nan 8.270 nan 0.000 0.413 252 T N -0.854 113.530 114.554 -0.284 0.000 3.077 252 T HA 0.321 4.671 4.350 -0.000 0.000 0.359 252 T C -0.105 174.473 174.700 -0.203 0.000 1.108 252 T CA -0.556 61.433 62.100 -0.185 0.000 1.170 252 T CB -0.154 68.653 68.868 -0.102 0.000 1.045 252 T HN 0.228 nan 8.240 nan 0.000 0.505 253 F N 2.199 122.074 119.950 -0.125 0.000 2.216 253 F HA -0.001 4.526 4.527 -0.000 0.000 0.300 253 F C 2.582 178.315 175.800 -0.111 0.000 1.085 253 F CA 1.121 59.024 58.000 -0.161 0.000 1.326 253 F CB 0.192 38.989 39.000 -0.338 0.000 1.027 253 F HN 0.632 nan 8.300 nan 0.000 0.497 254 E N -0.360 119.876 120.200 0.060 0.000 2.285 254 E HA -0.019 4.331 4.350 -0.000 0.000 0.194 254 E C 0.408 176.958 176.600 -0.082 0.000 0.997 254 E CA 0.458 56.859 56.400 0.003 0.000 0.845 254 E CB -0.440 29.281 29.700 0.034 0.000 0.782 254 E HN 0.179 nan 8.360 nan 0.000 0.491 255 S N 0.936 116.572 115.700 -0.107 0.000 2.525 255 S HA 0.350 4.820 4.470 -0.000 0.000 0.278 255 S C -0.577 173.905 174.600 -0.196 0.000 1.234 255 S CA -0.894 57.263 58.200 -0.071 0.000 1.058 255 S CB 0.587 63.770 63.200 -0.028 0.000 0.983 255 S HN 0.231 nan 8.310 nan 0.000 0.495 256 W N 1.748 123.031 121.300 -0.028 0.000 1.836 256 W HA 0.598 5.258 4.660 0.000 0.000 0.628 256 W C 1.524 178.013 176.519 -0.050 0.000 1.626 256 W CA 0.744 58.058 57.345 -0.051 0.000 1.714 256 W CB -0.922 28.492 29.460 -0.076 0.000 3.166 256 W HN 0.960 nan 8.180 nan 0.000 0.772 257 G N 0.468 109.415 108.800 0.245 0.000 2.565 257 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.295 257 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.295 257 G C 0.995 175.930 174.900 0.058 0.000 1.165 257 G CA 0.864 46.026 45.100 0.104 0.000 0.977 257 G HN 0.416 nan 8.290 nan 0.000 0.546 258 K N 0.785 121.196 120.400 0.018 0.000 2.228 258 K HA 0.052 4.372 4.320 -0.000 0.000 0.202 258 K C 2.213 178.800 176.600 -0.022 0.000 1.051 258 K CA 1.137 57.420 56.287 -0.007 0.000 0.960 258 K CB -0.089 32.393 32.500 -0.031 0.000 0.743 258 K HN 0.267 nan 8.250 nan 0.000 0.458 259 K N 0.488 120.869 120.400 -0.032 0.000 2.486 259 K HA 0.097 4.417 4.320 -0.000 0.000 0.194 259 K C 0.555 177.085 176.600 -0.115 0.000 1.033 259 K CA 0.382 56.623 56.287 -0.075 0.000 1.004 259 K CB 0.433 32.880 32.500 -0.090 0.000 0.798 259 K HN -0.077 nan 8.250 nan 0.000 0.495 260 S N 0.393 116.035 115.700 -0.097 0.000 2.638 260 S HA 0.410 4.880 4.470 -0.000 0.000 0.302 260 S C -0.054 174.504 174.600 -0.071 0.000 1.096 260 S CA -0.845 57.261 58.200 -0.156 0.000 0.953 260 S CB 2.150 65.199 63.200 -0.251 0.000 1.107 260 S HN 0.321 nan 8.310 nan 0.000 0.503 261 T N -1.290 113.195 114.554 -0.115 0.000 2.945 261 T HA 0.504 4.854 4.350 -0.000 0.000 0.286 261 T C -2.422 172.243 174.700 -0.059 0.000 1.025 261 T CA -2.146 59.898 62.100 -0.094 0.000 1.039 261 T CB 1.051 69.814 68.868 -0.175 0.000 1.068 261 T HN 0.171 nan 8.240 nan 0.000 0.497 262 P HA -0.074 nan 4.420 nan 0.000 0.219 262 P C 1.402 178.698 177.300 -0.008 0.000 1.146 262 P CA 0.897 64.002 63.100 0.010 0.000 0.808 262 P CB 0.039 31.741 31.700 0.004 0.000 0.779 263 Q N -0.866 118.848 119.800 -0.144 0.000 2.181 263 Q HA -0.139 4.201 4.340 -0.000 0.000 0.205 263 Q C 2.308 178.244 176.000 -0.105 0.000 0.980 263 Q CA 1.368 57.035 55.803 -0.226 0.000 0.862 263 Q CB -0.666 27.648 28.738 -0.707 0.000 0.905 263 Q HN 0.201 nan 8.270 nan 0.000 0.429 264 R N -0.338 120.106 120.500 -0.094 0.000 2.073 264 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 264 R C 2.033 178.512 176.300 0.299 0.000 1.134 264 R CA 1.280 57.376 56.100 -0.007 0.000 0.952 264 R CB -0.301 29.873 30.300 -0.210 0.000 0.850 264 R HN 0.304 nan 8.270 nan 0.000 0.433 265 A N 1.113 124.175 122.820 0.403 0.000 1.883 265 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 265 A C 2.153 180.050 177.584 0.521 0.000 1.186 265 A CA 1.587 53.869 52.037 0.408 0.000 0.624 265 A CB -0.590 18.562 19.000 0.254 0.000 0.822 265 A HN 0.351 nan 8.150 nan 0.000 0.444 266 I N -0.116 120.699 120.570 0.410 0.000 2.208 266 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 266 I C 2.954 179.376 176.117 0.508 0.000 1.097 266 I CA 1.206 62.762 61.300 0.427 0.000 1.363 266 I CB -0.296 37.798 38.000 0.157 0.000 1.051 266 I HN 0.363 nan 8.210 nan 0.000 0.413 267 A N -0.229 122.797 122.820 0.343 0.000 1.908 267 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 267 A C 2.120 179.886 177.584 0.303 0.000 1.181 267 A CA 1.745 53.959 52.037 0.295 0.000 0.627 267 A CB -1.304 17.786 19.000 0.151 0.000 0.818 267 A HN 0.679 nan 8.150 nan 0.000 0.445 268 W N -0.663 120.735 121.300 0.164 0.000 2.358 268 W HA -0.196 4.464 4.660 -0.000 0.000 0.303 268 W C 1.819 178.321 176.519 -0.028 0.000 1.208 268 W CA 1.860 59.225 57.345 0.034 0.000 1.274 268 W CB -0.424 29.011 29.460 -0.042 0.000 1.138 268 W HN 0.454 nan 8.180 nan 0.000 0.515 269 W N 0.124 121.674 121.300 0.416 0.000 2.465 269 W HA 0.043 4.703 4.660 -0.000 0.000 0.268 269 W C 2.538 178.978 176.519 -0.132 0.000 1.242 269 W CA 1.214 58.707 57.345 0.247 0.000 1.248 269 W CB -0.962 28.788 29.460 0.483 0.000 1.118 269 W HN -0.011 nan 8.180 nan 0.000 0.587 270 G N 0.837 109.622 108.800 -0.025 0.000 2.418 270 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 270 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 270 G C 1.403 176.061 174.900 -0.402 0.000 1.158 270 G CA 1.216 45.968 45.100 -0.579 0.000 0.771 270 G HN 0.227 nan 8.290 nan 0.000 0.545 271 I N 0.040 120.425 120.570 -0.309 0.000 2.163 271 I HA -0.160 4.010 4.170 -0.000 0.000 0.243 271 I C 2.986 178.875 176.117 -0.380 0.000 1.085 271 I CA 1.069 62.177 61.300 -0.318 0.000 1.347 271 I CB -0.140 37.642 38.000 -0.362 0.000 1.044 271 I HN 0.021 nan 8.210 nan 0.000 0.408 272 R N 0.029 120.239 120.500 -0.483 0.000 2.148 272 R HA -0.036 4.304 4.340 -0.000 0.000 0.223 272 R C 2.176 178.084 176.300 -0.653 0.000 1.088 272 R CA 1.011 56.882 56.100 -0.382 0.000 0.985 272 R CB -0.399 29.781 30.300 -0.200 0.000 0.880 272 R HN 0.367 nan 8.270 nan 0.000 0.451 273 M N -0.266 118.722 119.600 -1.020 0.000 2.200 273 M HA -0.095 4.385 4.480 -0.000 0.000 0.265 273 M C 1.306 177.132 176.300 -0.791 0.000 1.066 273 M CA 1.488 55.859 55.300 -1.548 0.000 1.127 273 M CB 0.247 32.101 32.600 -1.243 0.000 1.379 273 M HN 0.004 nan 8.290 nan 0.000 0.420 274 V N 0.395 120.016 119.914 -0.490 0.000 2.453 274 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 274 V C 2.269 178.263 176.094 -0.166 0.000 1.048 274 V CA 1.516 63.658 62.300 -0.262 0.000 1.049 274 V CB -0.856 30.874 31.823 -0.156 0.000 0.672 274 V HN 0.478 nan 8.190 nan 0.000 0.457 275 R N 0.311 120.702 120.500 -0.182 0.000 2.091 275 R HA -0.226 4.114 4.340 -0.000 0.000 0.238 275 R C 2.112 178.389 176.300 -0.040 0.000 1.136 275 R CA 2.069 58.107 56.100 -0.103 0.000 0.959 275 R CB -0.445 29.794 30.300 -0.102 0.000 0.856 275 R HN 0.567 nan 8.270 nan 0.000 0.437 276 D N 0.126 120.493 120.400 -0.054 0.000 2.312 276 D HA -0.069 4.571 4.640 -0.000 0.000 0.211 276 D C 1.621 178.034 176.300 0.187 0.000 0.964 276 D CA 0.680 54.756 54.000 0.128 0.000 0.877 276 D CB 0.205 41.206 40.800 0.337 0.000 0.924 276 D HN 0.157 nan 8.370 nan 0.000 0.515 277 L N -0.353 120.892 121.223 0.037 0.000 2.202 277 L HA 0.070 4.410 4.340 -0.000 0.000 0.205 277 L C 2.018 178.975 176.870 0.144 0.000 1.083 277 L CA 0.290 55.186 54.840 0.093 0.000 0.790 277 L CB -0.369 41.643 42.059 -0.079 0.000 0.942 277 L HN -0.015 nan 8.230 nan 0.000 0.452 278 N N 0.312 119.057 118.700 0.076 0.000 2.106 278 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 278 N C 1.878 177.435 175.510 0.078 0.000 1.029 278 N CA 1.484 54.584 53.050 0.085 0.000 0.848 278 N CB -0.167 38.366 38.487 0.076 0.000 1.007 278 N HN 0.266 nan 8.380 nan 0.000 0.423 279 M N 0.388 120.026 119.600 0.063 0.000 2.081 279 M HA -0.031 4.449 4.480 -0.000 0.000 0.261 279 M C 1.111 177.439 176.300 0.045 0.000 1.075 279 M CA 1.194 56.520 55.300 0.043 0.000 1.133 279 M CB -0.162 32.456 32.600 0.031 0.000 1.330 279 M HN 0.042 nan 8.290 nan 0.000 0.414 280 N N -1.198 117.546 118.700 0.074 0.000 2.424 280 N HA -0.002 4.738 4.740 -0.000 0.000 0.178 280 N C 0.853 176.239 175.510 -0.207 0.000 1.060 280 N CA 1.071 54.090 53.050 -0.052 0.000 0.901 280 N CB 0.280 38.738 38.487 -0.048 0.000 0.979 280 N HN 0.408 nan 8.380 nan 0.000 0.451 281 Y N -0.728 119.598 120.300 0.044 0.000 2.585 281 Y HA 0.340 4.890 4.550 -0.000 0.000 0.272 281 Y C 1.874 177.796 175.900 0.036 0.000 1.119 281 Y CA -0.081 58.044 58.100 0.043 0.000 1.255 281 Y CB 0.534 39.021 38.460 0.046 0.000 1.284 281 Y HN -0.153 nan 8.280 nan 0.000 0.499 282 L N -1.401 119.929 121.223 0.178 0.000 2.347 282 L HA 0.202 4.542 4.340 -0.000 0.000 0.196 282 L C 2.483 179.401 176.870 0.079 0.000 1.072 282 L CA 0.858 55.765 54.840 0.111 0.000 0.817 282 L CB -0.490 41.617 42.059 0.081 0.000 1.029 282 L HN 0.108 nan 8.230 nan 0.000 0.478 283 A N 1.050 123.914 122.820 0.073 0.000 1.908 283 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 283 A C -0.422 177.189 177.584 0.045 0.000 1.181 283 A CA 1.805 53.877 52.037 0.059 0.000 0.627 283 A CB -1.821 17.209 19.000 0.050 0.000 0.818 283 A HN 0.298 nan 8.150 nan 0.000 0.445 284 P HA 0.002 nan 4.420 nan 0.000 0.233 284 P C 0.958 178.276 177.300 0.031 0.000 1.167 284 P CA 0.457 63.570 63.100 0.022 0.000 0.770 284 P CB -0.141 31.559 31.700 0.001 0.000 0.837 285 L N 0.437 121.689 121.223 0.047 0.000 2.633 285 L HA -0.084 4.256 4.340 -0.000 0.000 0.235 285 L C 2.063 178.960 176.870 0.043 0.000 1.163 285 L CA 0.621 55.495 54.840 0.056 0.000 0.859 285 L CB -0.979 41.127 42.059 0.079 0.000 0.973 285 L HN 0.165 nan 8.230 nan 0.000 0.451 286 N N 1.289 120.010 118.700 0.035 0.000 2.381 286 N HA -0.174 4.566 4.740 -0.000 0.000 0.182 286 N C 1.572 177.086 175.510 0.007 0.000 1.025 286 N CA 1.370 54.433 53.050 0.022 0.000 0.888 286 N CB -0.031 38.473 38.487 0.028 0.000 0.965 286 N HN 0.269 nan 8.380 nan 0.000 0.438 287 A N -0.063 122.764 122.820 0.012 0.000 2.119 287 A HA 0.126 4.446 4.320 -0.000 0.000 0.216 287 A C 1.914 179.504 177.584 0.009 0.000 1.152 287 A CA 0.823 52.865 52.037 0.008 0.000 0.708 287 A CB -0.161 18.847 19.000 0.013 0.000 0.805 287 A HN 0.378 nan 8.150 nan 0.000 0.460 288 S N -0.946 114.766 115.700 0.020 0.000 2.539 288 S HA 0.402 4.872 4.470 -0.000 0.000 0.221 288 S C 0.198 174.795 174.600 -0.004 0.000 0.987 288 S CA -0.270 57.954 58.200 0.039 0.000 0.929 288 S CB 0.034 63.284 63.200 0.083 0.000 0.832 288 S HN 0.381 nan 8.310 nan 0.000 0.492 289 L N 3.209 124.392 121.223 -0.067 0.000 2.334 289 L HA 0.496 4.836 4.340 -0.000 0.000 0.276 289 L C -2.275 174.442 176.870 -0.256 0.000 1.014 289 L CA -2.344 52.374 54.840 -0.203 0.000 0.815 289 L CB 1.500 43.509 42.059 -0.083 0.000 1.268 289 L HN -0.019 nan 8.230 nan 0.000 0.428 290 P HA 0.107 nan 4.420 nan 0.000 0.274 290 P C 0.007 177.215 177.300 -0.155 0.000 1.246 290 P CA -0.420 62.515 63.100 -0.275 0.000 0.795 290 P CB 1.122 32.616 31.700 -0.344 0.000 1.006 291 A N 1.471 124.231 122.820 -0.099 0.000 2.067 291 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 291 A C 2.194 179.744 177.584 -0.057 0.000 1.158 291 A CA 1.740 53.738 52.037 -0.065 0.000 0.661 291 A CB -1.518 17.451 19.000 -0.052 0.000 0.801 291 A HN 0.670 nan 8.150 nan 0.000 0.452 292 S N -0.412 115.254 115.700 -0.057 0.000 2.442 292 S HA -0.144 4.326 4.470 -0.000 0.000 0.236 292 S C 1.790 176.380 174.600 -0.018 0.000 1.007 292 S CA 1.067 59.247 58.200 -0.034 0.000 0.965 292 S CB -0.293 62.897 63.200 -0.016 0.000 0.773 292 S HN 0.519 nan 8.310 nan 0.000 0.504 293 R N 0.511 121.001 120.500 -0.017 0.000 2.254 293 R HA 0.426 4.766 4.340 -0.000 0.000 0.195 293 R C 0.626 176.980 176.300 0.089 0.000 0.957 293 R CA 0.019 56.146 56.100 0.044 0.000 1.024 293 R CB -0.597 29.723 30.300 0.033 0.000 0.952 293 R HN 0.448 nan 8.270 nan 0.000 0.484 294 L N -0.188 121.051 121.223 0.027 0.000 2.421 294 L HA 0.339 4.679 4.340 -0.000 0.000 0.263 294 L C 1.263 178.097 176.870 -0.059 0.000 1.122 294 L CA -0.553 54.317 54.840 0.049 0.000 0.804 294 L CB 0.810 42.877 42.059 0.013 0.000 1.150 294 L HN 0.059 nan 8.230 nan 0.000 0.457 295 G N 0.189 108.965 108.800 -0.041 0.000 2.563 295 G HA2 0.192 4.152 3.960 -0.000 0.000 0.283 295 G HA3 0.192 4.152 3.960 -0.000 0.000 0.283 295 G C 0.554 175.379 174.900 -0.125 0.000 1.309 295 G CA -0.532 44.430 45.100 -0.230 0.000 1.022 295 G HN 0.682 nan 8.290 nan 0.000 0.501 296 R N -0.727 119.697 120.500 -0.127 0.000 2.323 296 R HA 0.005 4.345 4.340 -0.000 0.000 0.198 296 R C 1.068 177.343 176.300 -0.041 0.000 0.988 296 R CA 0.601 56.653 56.100 -0.080 0.000 1.041 296 R CB 0.139 30.391 30.300 -0.080 0.000 0.926 296 R HN 0.529 nan 8.270 nan 0.000 0.476 297 Q N -0.791 118.997 119.800 -0.019 0.000 2.135 297 Q HA 0.192 4.532 4.340 -0.000 0.000 0.222 297 Q C 0.490 176.494 176.000 0.007 0.000 0.808 297 Q CA 0.198 55.999 55.803 -0.002 0.000 1.049 297 Q CB 1.672 30.418 28.738 0.012 0.000 1.168 297 Q HN 0.382 nan 8.270 nan 0.000 0.483 298 G N 2.210 111.011 108.800 0.002 0.000 2.168 298 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.263 298 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.263 298 G C 0.085 175.008 174.900 0.038 0.000 0.977 298 G CA 0.619 45.724 45.100 0.009 0.000 0.659 298 G HN 0.457 nan 8.290 nan 0.000 0.533 299 E N 0.622 120.865 120.200 0.072 0.000 2.366 299 E HA 0.630 4.980 4.350 -0.000 0.000 0.266 299 E C 0.368 177.059 176.600 0.151 0.000 1.051 299 E CA -0.017 56.448 56.400 0.108 0.000 0.884 299 E CB 1.373 31.155 29.700 0.137 0.000 1.006 299 E HN 0.992 nan 8.360 nan 0.000 0.417 300 A N 3.951 126.837 122.820 0.110 0.000 2.340 300 A HA 0.445 4.765 4.320 -0.000 0.000 0.268 300 A C -2.211 175.403 177.584 0.050 0.000 1.100 300 A CA -1.531 50.565 52.037 0.099 0.000 0.803 300 A CB -0.180 18.859 19.000 0.065 0.000 1.043 300 A HN 0.512 nan 8.150 nan 0.000 0.488 301 P HA 0.149 nan 4.420 nan 0.000 0.265 301 P C -0.490 176.686 177.300 -0.207 0.000 1.193 301 P CA 0.446 63.337 63.100 -0.349 0.000 0.765 301 P CB 0.416 31.913 31.700 -0.337 0.000 0.823 302 Q N 0.936 120.585 119.800 -0.252 0.000 2.418 302 Q HA 0.778 5.118 4.340 -0.000 0.000 0.276 302 Q C -0.724 175.162 176.000 -0.189 0.000 1.081 302 Q CA -1.157 54.586 55.803 -0.099 0.000 0.864 302 Q CB 2.116 30.935 28.738 0.135 0.000 1.384 302 Q HN 0.446 nan 8.270 nan 0.000 0.467 303 A N 0.934 123.710 122.820 -0.073 0.000 2.320 303 A HA 0.612 4.932 4.320 -0.000 0.000 0.334 303 A C -1.150 176.428 177.584 -0.011 0.000 1.147 303 A CA -0.511 51.469 52.037 -0.095 0.000 0.820 303 A CB 0.743 19.691 19.000 -0.086 0.000 1.218 303 A HN 0.742 nan 8.150 nan 0.000 0.482 304 D N -0.521 119.858 120.400 -0.034 0.000 2.650 304 D HA 0.309 4.949 4.640 -0.000 0.000 0.255 304 D C 1.051 177.367 176.300 0.026 0.000 1.135 304 D CA -0.264 53.778 54.000 0.070 0.000 1.099 304 D CB 0.034 40.913 40.800 0.132 0.000 1.273 304 D HN 0.277 nan 8.370 nan 0.000 0.628 305 C N -0.725 118.603 119.300 0.047 0.000 2.401 305 C HA -0.109 4.351 4.460 -0.000 0.000 0.276 305 C C 2.564 177.594 174.990 0.066 0.000 1.233 305 C CA 1.278 60.344 59.018 0.081 0.000 1.753 305 C CB -1.204 26.562 27.740 0.045 0.000 2.029 305 C HN 0.689 nan 8.230 nan 0.000 0.478 306 R N 0.776 121.250 120.500 -0.043 0.000 2.120 306 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 306 R C 2.011 178.195 176.300 -0.193 0.000 1.123 306 R CA 1.888 57.886 56.100 -0.169 0.000 0.975 306 R CB -0.533 29.608 30.300 -0.266 0.000 0.866 306 R HN 0.540 nan 8.270 nan 0.000 0.446 307 T N -0.227 114.277 114.554 -0.085 0.000 2.680 307 T HA -0.259 4.091 4.350 -0.000 0.000 0.268 307 T C 1.814 176.445 174.700 -0.116 0.000 1.033 307 T CA 1.723 63.787 62.100 -0.060 0.000 1.152 307 T CB -0.308 68.507 68.868 -0.087 0.000 0.859 307 T HN 0.445 nan 8.240 nan 0.000 0.452 308 C N -0.540 118.666 119.300 -0.157 0.000 2.525 308 C HA 0.167 4.627 4.460 -0.000 0.000 0.291 308 C C 2.560 177.371 174.990 -0.299 0.000 1.351 308 C CA -0.356 58.513 59.018 -0.249 0.000 1.771 308 C CB -0.735 26.816 27.740 -0.315 0.000 2.177 308 C HN 0.607 nan 8.230 nan 0.000 0.510 309 H N 0.587 119.576 119.070 -0.134 0.000 2.465 309 H HA 0.018 4.574 4.556 0.000 0.000 0.289 309 H C 0.800 176.003 175.328 -0.208 0.000 1.022 309 H CA 0.766 56.724 56.048 -0.149 0.000 1.340 309 H CB -0.272 29.416 29.762 -0.123 0.000 1.437 309 H HN 0.561 nan 8.280 nan 0.000 0.539 310 Q N -0.508 119.174 119.800 -0.197 0.000 2.435 310 Q HA -0.244 4.096 4.340 -0.000 0.000 0.286 310 Q C 0.828 176.685 176.000 -0.238 0.000 1.229 310 Q CA 0.405 55.979 55.803 -0.381 0.000 0.884 310 Q CB -1.743 26.854 28.738 -0.235 0.000 1.245 310 Q HN 0.810 nan 8.270 nan 0.000 0.488 311 G N -2.699 105.986 108.800 -0.191 0.000 2.176 311 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.232 311 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.232 311 G C 0.040 174.860 174.900 -0.134 0.000 0.986 311 G CA -0.134 44.883 45.100 -0.139 0.000 0.643 311 G HN 0.401 nan 8.290 nan 0.000 0.522 312 V N 0.882 120.704 119.914 -0.154 0.000 2.823 312 V HA 0.628 4.748 4.120 -0.000 0.000 0.312 312 V C 1.703 177.680 176.094 -0.195 0.000 1.072 312 V CA 0.221 62.355 62.300 -0.278 0.000 0.937 312 V CB 1.543 33.032 31.823 -0.557 0.000 1.013 312 V HN 0.618 nan 8.190 nan 0.000 0.430 313 T N 0.623 115.019 114.554 -0.263 0.000 2.746 313 T HA -0.032 4.318 4.350 -0.000 0.000 0.267 313 T C 0.611 175.327 174.700 0.026 0.000 1.039 313 T CA 0.951 62.950 62.100 -0.168 0.000 1.142 313 T CB -0.113 68.631 68.868 -0.208 0.000 0.866 313 T HN 0.549 nan 8.240 nan 0.000 0.444 314 K N 2.342 122.723 120.400 -0.031 0.000 2.182 314 K HA 0.471 4.791 4.320 -0.000 0.000 0.262 314 K C -3.043 173.536 176.600 -0.035 0.000 0.957 314 K CA -2.650 53.666 56.287 0.049 0.000 0.842 314 K CB 1.655 34.163 32.500 0.014 0.000 1.099 314 K HN 0.083 nan 8.250 nan 0.000 0.438 315 P HA 0.036 nan 4.420 nan 0.000 0.268 315 P C -0.361 176.942 177.300 0.006 0.000 1.204 315 P CA -0.107 62.923 63.100 -0.117 0.000 0.768 315 P CB 0.329 31.893 31.700 -0.226 0.000 0.842 316 L N 2.684 123.952 121.223 0.075 0.000 3.781 316 L HA -0.247 4.093 4.340 -0.000 0.000 0.426 316 L C -0.155 176.963 176.870 0.413 0.000 1.197 316 L CA 0.214 55.232 54.840 0.296 0.000 0.907 316 L CB -2.294 39.943 42.059 0.297 0.000 1.812 316 L HN 0.444 nan 8.230 nan 0.000 0.956 317 F N -0.807 119.196 119.950 0.088 0.000 3.004 317 F HA -0.159 4.368 4.527 -0.000 0.000 0.264 317 F C 1.619 177.467 175.800 0.080 0.000 0.979 317 F CA 1.626 59.672 58.000 0.077 0.000 0.896 317 F CB -1.866 37.174 39.000 0.066 0.000 0.813 317 F HN 0.503 nan 8.300 nan 0.000 0.804 318 G N -0.937 107.967 108.800 0.173 0.000 2.160 318 G HA2 0.033 3.993 3.960 -0.000 0.000 0.251 318 G HA3 0.033 3.993 3.960 -0.000 0.000 0.251 318 G C 0.403 175.390 174.900 0.146 0.000 1.008 318 G CA 0.133 45.314 45.100 0.135 0.000 0.724 318 G HN 1.701 nan 8.290 nan 0.000 0.514 319 A N -0.299 122.642 122.820 0.202 0.000 2.488 319 A HA 0.680 5.000 4.320 -0.000 0.000 0.249 319 A C 0.728 178.408 177.584 0.161 0.000 1.083 319 A CA 1.156 53.309 52.037 0.194 0.000 0.768 319 A CB 0.724 19.940 19.000 0.360 0.000 1.017 319 A HN 1.501 nan 8.150 nan 0.000 0.496 320 S N 1.147 116.881 115.700 0.057 0.000 2.536 320 S HA 0.675 5.145 4.470 -0.000 0.000 0.298 320 S C 0.129 174.729 174.600 -0.001 0.000 1.083 320 S CA -0.817 57.414 58.200 0.052 0.000 0.995 320 S CB 0.716 63.943 63.200 0.044 0.000 1.058 320 S HN 0.641 nan 8.310 nan 0.000 0.488 321 R N 3.292 123.832 120.500 0.066 0.000 2.642 321 R HA 0.199 4.539 4.340 -0.000 0.000 0.435 321 R C 0.607 177.004 176.300 0.162 0.000 1.046 321 R CA -0.218 55.959 56.100 0.128 0.000 1.103 321 R CB -0.283 30.201 30.300 0.306 0.000 1.425 321 R HN 0.548 nan 8.270 nan 0.000 0.586 322 L N 1.214 122.492 121.223 0.091 0.000 2.056 322 L HA -0.047 4.293 4.340 -0.000 0.000 0.207 322 L C 1.990 178.901 176.870 0.067 0.000 1.078 322 L CA 1.987 56.877 54.840 0.084 0.000 0.749 322 L CB 0.038 42.130 42.059 0.055 0.000 0.901 322 L HN 0.016 nan 8.230 nan 0.000 0.433 323 K N -0.968 119.449 120.400 0.028 0.000 2.076 323 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 323 K C 1.762 178.339 176.600 -0.037 0.000 1.051 323 K CA 1.143 57.431 56.287 0.002 0.000 0.949 323 K CB -0.173 32.319 32.500 -0.012 0.000 0.726 323 K HN 0.348 nan 8.250 nan 0.000 0.443 324 D N 0.250 120.591 120.400 -0.099 0.000 2.117 324 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 324 D C 0.130 176.192 176.300 -0.396 0.000 0.987 324 D CA 1.399 55.221 54.000 -0.297 0.000 0.829 324 D CB 0.109 40.635 40.800 -0.457 0.000 0.961 324 D HN 0.212 nan 8.370 nan 0.000 0.460 325 Y N 0.092 120.446 120.300 0.090 0.000 2.915 325 Y HA 0.226 4.776 4.550 -0.000 0.000 0.350 325 Y C -1.607 174.344 175.900 0.085 0.000 1.061 325 Y CA -1.840 56.329 58.100 0.114 0.000 1.179 325 Y CB 1.404 39.983 38.460 0.198 0.000 1.180 325 Y HN -0.041 nan 8.280 nan 0.000 0.605 326 P HA -0.178 nan 4.420 nan 0.000 0.225 326 P C 1.163 178.539 177.300 0.126 0.000 1.156 326 P CA 1.213 64.382 63.100 0.115 0.000 0.787 326 P CB 0.409 32.152 31.700 0.072 0.000 0.802 327 E N 0.926 121.219 120.200 0.155 0.000 2.333 327 E HA -0.139 4.211 4.350 -0.000 0.000 0.198 327 E C 1.415 178.094 176.600 0.132 0.000 1.007 327 E CA 0.852 57.338 56.400 0.143 0.000 0.845 327 E CB -1.010 28.788 29.700 0.164 0.000 0.766 327 E HN 0.344 nan 8.360 nan 0.000 0.507 328 L N 0.469 121.777 121.223 0.141 0.000 2.611 328 L HA 0.316 4.656 4.340 -0.000 0.000 0.229 328 L C 0.948 177.867 176.870 0.080 0.000 1.137 328 L CA 0.205 55.107 54.840 0.103 0.000 0.901 328 L CB -0.052 42.063 42.059 0.094 0.000 1.098 328 L HN 0.283 nan 8.230 nan 0.000 0.456 329 G N 0.633 109.482 108.800 0.083 0.000 2.479 329 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.686 329 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.686 329 G C -3.138 171.798 174.900 0.060 0.000 1.295 329 G CA -1.113 44.025 45.100 0.064 0.000 0.922 329 G HN -0.117 nan 8.290 nan 0.000 0.582 330 P HA 0.467 nan 4.420 nan 0.000 0.281 330 P C -0.108 177.212 177.300 0.032 0.000 1.252 330 P CA -0.378 62.743 63.100 0.034 0.000 0.778 330 P CB 0.960 32.672 31.700 0.020 0.000 0.895 331 I N 3.832 124.421 120.570 0.032 0.000 2.337 331 I HA 0.131 4.301 4.170 -0.000 0.000 0.291 331 I C 1.472 177.602 176.117 0.022 0.000 1.046 331 I CA -0.486 60.834 61.300 0.034 0.000 1.324 331 I CB 0.074 38.099 38.000 0.042 0.000 1.409 331 I HN 0.342 nan 8.210 nan 0.000 0.494 332 K N 0.000 120.413 120.400 0.021 0.000 2.780 332 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 332 K CA 0.000 56.295 56.287 0.014 0.000 0.838 332 K CB 0.000 32.509 32.500 0.015 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543