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 2prc_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 0.000 174.693 174.990 -0.494 0.000 1.270 1 C CA 0.000 58.870 59.018 -0.247 0.000 1.963 1 C CB 0.000 27.542 27.740 -0.330 0.000 2.134 2 F N 0.612 120.521 119.950 -0.069 0.000 2.693 2 F HA 0.597 5.124 4.527 -0.000 0.000 0.309 2 F C -0.559 175.172 175.800 -0.115 0.000 1.129 2 F CA -0.432 57.518 58.000 -0.084 0.000 0.948 2 F CB 1.416 40.381 39.000 -0.058 0.000 1.315 2 F HN 0.168 nan 8.300 nan 0.000 0.447 3 E N 2.955 123.202 120.200 0.078 0.000 2.185 3 E HA 0.389 4.739 4.350 -0.000 0.000 0.261 3 E C -2.549 174.018 176.600 -0.056 0.000 0.879 3 E CA -1.935 54.365 56.400 -0.167 0.000 0.756 3 E CB 1.683 31.063 29.700 -0.533 0.000 1.152 3 E HN 0.193 nan 8.360 nan 0.000 0.416 4 P HA 0.236 nan 4.420 nan 0.000 0.274 4 P C -2.571 174.809 177.300 0.134 0.000 1.231 4 P CA -1.371 61.781 63.100 0.086 0.000 0.790 4 P CB -0.027 31.729 31.700 0.094 0.000 0.951 5 P HA 0.250 nan 4.420 nan 0.000 0.272 5 P C -2.079 175.263 177.300 0.070 0.000 1.223 5 P CA -0.670 62.472 63.100 0.071 0.000 0.784 5 P CB -0.895 30.825 31.700 0.033 0.000 0.923 6 P HA 0.538 nan 4.420 nan 0.000 0.284 6 P C -1.506 175.843 177.300 0.081 0.000 1.287 6 P CA -0.786 62.345 63.100 0.052 0.000 0.824 6 P CB 1.042 32.759 31.700 0.028 0.000 1.180 7 A N 0.043 122.906 122.820 0.072 0.000 2.337 7 A HA 0.584 4.904 4.320 -0.000 0.000 0.329 7 A C -0.086 177.530 177.584 0.052 0.000 1.146 7 A CA -0.448 51.639 52.037 0.084 0.000 0.800 7 A CB 0.313 19.360 19.000 0.078 0.000 1.220 7 A HN 0.448 nan 8.150 nan 0.000 0.472 8 T N 2.583 117.167 114.554 0.050 0.000 2.794 8 T HA 0.521 4.871 4.350 -0.000 0.000 0.296 8 T C 0.298 175.024 174.700 0.043 0.000 0.949 8 T CA 0.409 62.533 62.100 0.039 0.000 1.101 8 T CB 0.194 69.084 68.868 0.036 0.000 0.905 8 T HN 0.873 nan 8.240 nan 0.000 0.516 9 T N 0.202 114.779 114.554 0.038 0.000 2.893 9 T HA 0.766 5.116 4.350 -0.000 0.000 0.293 9 T C -0.072 174.654 174.700 0.042 0.000 1.027 9 T CA -1.027 61.097 62.100 0.040 0.000 0.988 9 T CB 1.787 70.674 68.868 0.032 0.000 1.043 9 T HN 0.563 nan 8.240 nan 0.000 0.461 10 T N -0.403 114.183 114.554 0.053 0.000 2.926 10 T HA 0.643 4.993 4.350 -0.000 0.000 0.289 10 T C -0.791 173.941 174.700 0.054 0.000 1.054 10 T CA -0.938 61.197 62.100 0.058 0.000 1.015 10 T CB 2.039 70.957 68.868 0.084 0.000 1.167 10 T HN 0.818 nan 8.240 nan 0.000 0.526 11 Q N 0.266 120.092 119.800 0.044 0.000 2.322 11 Q HA 0.511 4.851 4.340 -0.000 0.000 0.265 11 Q C 0.092 176.117 176.000 0.042 0.000 0.985 11 Q CA -0.632 55.190 55.803 0.032 0.000 0.849 11 Q CB 1.465 30.206 28.738 0.005 0.000 1.274 11 Q HN 1.006 nan 8.270 nan 0.000 0.449 12 T N -0.503 114.078 114.554 0.045 0.000 3.043 12 T HA 0.446 4.796 4.350 -0.000 0.000 0.272 12 T C 0.376 175.092 174.700 0.027 0.000 0.990 12 T CA 0.115 62.235 62.100 0.033 0.000 0.897 12 T CB 0.761 69.656 68.868 0.044 0.000 1.111 12 T HN 0.503 nan 8.240 nan 0.000 0.529 13 G N 0.615 109.440 108.800 0.041 0.000 2.694 13 G HA2 0.557 4.517 3.960 -0.000 0.000 0.290 13 G HA3 0.557 4.517 3.960 -0.000 0.000 0.290 13 G C -1.197 173.763 174.900 0.100 0.000 1.386 13 G CA -1.124 44.019 45.100 0.071 0.000 0.872 13 G HN 0.189 nan 8.290 nan 0.000 0.475 14 F N 1.750 121.693 119.950 -0.012 0.000 2.647 14 F HA 0.111 4.638 4.527 -0.000 0.000 0.363 14 F C 1.761 177.556 175.800 -0.007 0.000 1.130 14 F CA -0.177 57.817 58.000 -0.010 0.000 1.351 14 F CB 0.598 39.590 39.000 -0.014 0.000 1.026 14 F HN 0.566 nan 8.300 nan 0.000 0.607 15 R N 3.733 123.684 120.500 -0.916 0.000 2.570 15 R HA 0.394 4.734 4.340 -0.000 0.000 0.277 15 R C 0.835 176.870 176.300 -0.441 0.000 1.039 15 R CA 0.315 56.053 56.100 -0.604 0.000 1.065 15 R CB -0.341 29.602 30.300 -0.595 0.000 0.964 15 R HN 1.188 nan 8.270 nan 0.000 0.428 16 G N 1.991 110.678 108.800 -0.188 0.000 2.176 16 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.253 16 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.253 16 G C 0.428 175.323 174.900 -0.008 0.000 0.979 16 G CA 0.182 45.235 45.100 -0.077 0.000 0.641 16 G HN 0.567 nan 8.290 nan 0.000 0.530 17 L N 0.384 121.611 121.223 0.006 0.000 2.607 17 L HA 0.389 4.729 4.340 -0.000 0.000 0.228 17 L C 1.812 178.689 176.870 0.011 0.000 1.123 17 L CA 0.653 55.513 54.840 0.032 0.000 0.890 17 L CB 0.286 42.387 42.059 0.071 0.000 1.103 17 L HN 0.436 nan 8.230 nan 0.000 0.468 18 S N 0.985 116.685 115.700 0.001 0.000 3.614 18 S HA -0.196 4.274 4.470 -0.000 0.000 0.360 18 S C 0.257 174.870 174.600 0.022 0.000 1.023 18 S CA 0.595 58.800 58.200 0.007 0.000 1.114 18 S CB -0.875 62.329 63.200 0.007 0.000 0.907 18 S HN 0.349 nan 8.310 nan 0.000 0.470 19 M N 0.805 120.422 119.600 0.027 0.000 2.300 19 M HA 0.649 5.129 4.480 -0.000 0.000 0.348 19 M C 0.711 177.045 176.300 0.056 0.000 1.151 19 M CA 0.408 55.735 55.300 0.046 0.000 1.046 19 M CB 2.008 34.634 32.600 0.044 0.000 1.647 19 M HN 0.506 nan 8.290 nan 0.000 0.451 20 G N 1.713 110.564 108.800 0.086 0.000 2.368 20 G HA2 0.096 4.056 3.960 -0.000 0.000 0.302 20 G HA3 0.096 4.056 3.960 -0.000 0.000 0.302 20 G C -1.880 173.088 174.900 0.113 0.000 1.329 20 G CA -1.039 44.123 45.100 0.104 0.000 0.935 20 G HN 0.628 nan 8.290 nan 0.000 0.590 21 E N -1.321 118.947 120.200 0.113 0.000 2.283 21 E HA 0.563 4.913 4.350 -0.000 0.000 0.267 21 E C -0.625 176.005 176.600 0.050 0.000 1.045 21 E CA -0.757 55.686 56.400 0.072 0.000 0.884 21 E CB 2.356 32.088 29.700 0.053 0.000 1.106 21 E HN 0.341 nan 8.360 nan 0.000 0.408 22 V N 3.468 123.403 119.914 0.034 0.000 2.398 22 V HA 0.207 4.327 4.120 -0.000 0.000 0.282 22 V C -0.994 175.125 176.094 0.042 0.000 1.014 22 V CA -0.776 61.548 62.300 0.040 0.000 0.838 22 V CB 0.727 32.573 31.823 0.038 0.000 1.018 22 V HN 0.436 nan 8.190 nan 0.000 0.432 23 L N 3.409 124.665 121.223 0.056 0.000 2.329 23 L HA 0.559 4.899 4.340 -0.000 0.000 0.279 23 L C -0.191 176.750 176.870 0.119 0.000 1.014 23 L CA -0.567 54.316 54.840 0.071 0.000 0.814 23 L CB 1.361 43.453 42.059 0.055 0.000 1.257 23 L HN 0.687 nan 8.230 nan 0.000 0.424 24 H N 4.965 124.047 119.070 0.020 0.000 2.620 24 H HA 0.291 4.847 4.556 -0.000 0.000 0.313 24 H C -1.889 173.455 175.328 0.028 0.000 1.075 24 H CA -1.550 54.512 56.048 0.023 0.000 1.397 24 H CB 1.380 31.154 29.762 0.020 0.000 1.446 24 H HN 0.281 nan 8.280 nan 0.000 0.493 25 P HA -0.064 nan 4.420 nan 0.000 0.221 25 P C 0.867 178.027 177.300 -0.233 0.000 1.150 25 P CA 1.640 64.619 63.100 -0.202 0.000 0.800 25 P CB 0.245 31.851 31.700 -0.157 0.000 0.787 26 A N -0.907 121.644 122.820 -0.448 0.000 1.929 26 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 26 A C 2.147 179.698 177.584 -0.056 0.000 1.176 26 A CA 2.030 53.935 52.037 -0.220 0.000 0.628 26 A CB -1.731 17.146 19.000 -0.204 0.000 0.816 26 A HN 0.135 nan 8.150 nan 0.000 0.444 27 T N -0.394 114.168 114.554 0.014 0.000 2.821 27 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 27 T C 1.844 176.593 174.700 0.082 0.000 1.046 27 T CA 1.500 63.656 62.100 0.094 0.000 1.139 27 T CB -0.336 68.621 68.868 0.149 0.000 0.871 27 T HN 0.137 nan 8.240 nan 0.000 0.454 28 V N 1.563 121.517 119.914 0.067 0.000 2.427 28 V HA -0.132 3.988 4.120 -0.000 0.000 0.248 28 V C 2.544 178.676 176.094 0.062 0.000 1.051 28 V CA 1.485 63.858 62.300 0.122 0.000 1.048 28 V CB -0.477 31.411 31.823 0.108 0.000 0.666 28 V HN 0.435 nan 8.190 nan 0.000 0.456 29 K N 0.274 120.669 120.400 -0.010 0.000 2.057 29 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 29 K C 2.194 178.774 176.600 -0.034 0.000 1.049 29 K CA 1.510 57.764 56.287 -0.053 0.000 0.931 29 K CB -0.276 32.191 32.500 -0.056 0.000 0.714 29 K HN 0.419 nan 8.250 nan 0.000 0.440 30 A N 2.021 124.847 122.820 0.010 0.000 1.902 30 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 30 A C 1.899 179.521 177.584 0.064 0.000 1.181 30 A CA 1.596 53.653 52.037 0.034 0.000 0.623 30 A CB -0.309 18.722 19.000 0.051 0.000 0.818 30 A HN 0.282 nan 8.150 nan 0.000 0.443 31 K N -0.126 120.347 120.400 0.122 0.000 2.103 31 K HA -0.090 4.230 4.320 -0.000 0.000 0.204 31 K C 1.957 178.674 176.600 0.194 0.000 1.052 31 K CA 1.253 57.679 56.287 0.232 0.000 0.945 31 K CB -0.267 32.465 32.500 0.387 0.000 0.722 31 K HN 0.453 nan 8.250 nan 0.000 0.443 32 K N 1.449 121.765 120.400 -0.140 0.000 2.074 32 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 32 K C 2.090 178.547 176.600 -0.239 0.000 1.048 32 K CA 1.673 57.575 56.287 -0.643 0.000 0.926 32 K CB 0.025 32.153 32.500 -0.620 0.000 0.713 32 K HN 0.160 nan 8.250 nan 0.000 0.444 33 E N -0.264 119.877 120.200 -0.098 0.000 2.072 33 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 33 E C 2.048 178.666 176.600 0.030 0.000 0.982 33 E CA 0.751 57.132 56.400 -0.031 0.000 0.803 33 E CB 0.092 29.783 29.700 -0.015 0.000 0.755 33 E HN 0.161 nan 8.360 nan 0.000 0.453 34 R N 0.864 121.403 120.500 0.064 0.000 2.073 34 R HA -0.170 4.169 4.340 -0.000 0.000 0.234 34 R C 1.016 177.405 176.300 0.148 0.000 1.134 34 R CA 1.937 58.100 56.100 0.106 0.000 0.952 34 R CB -0.094 30.275 30.300 0.116 0.000 0.850 34 R HN 0.089 nan 8.270 nan 0.000 0.433 35 D N 0.263 120.768 120.400 0.175 0.000 2.350 35 D HA -0.053 4.587 4.640 -0.000 0.000 0.216 35 D C 1.407 177.833 176.300 0.209 0.000 0.968 35 D CA 1.008 55.146 54.000 0.229 0.000 0.894 35 D CB 0.037 41.054 40.800 0.361 0.000 0.909 35 D HN 0.398 nan 8.370 nan 0.000 0.520 36 A N 0.398 123.292 122.820 0.123 0.000 2.066 36 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 36 A C 1.894 179.551 177.584 0.122 0.000 1.157 36 A CA 0.638 52.731 52.037 0.095 0.000 0.670 36 A CB -0.386 18.628 19.000 0.023 0.000 0.804 36 A HN 0.169 nan 8.150 nan 0.000 0.453 37 Q N -1.261 118.631 119.800 0.152 0.000 2.561 37 Q HA -0.089 4.251 4.340 -0.000 0.000 0.217 37 Q C -0.269 175.805 176.000 0.122 0.000 0.980 37 Q CA -0.070 55.827 55.803 0.157 0.000 0.927 37 Q CB -0.227 28.635 28.738 0.206 0.000 0.980 37 Q HN 0.648 nan 8.270 nan 0.000 0.525 38 Y N 2.798 123.059 120.300 -0.064 0.000 2.770 38 Y HA 0.021 4.571 4.550 -0.000 0.000 0.342 38 Y C -2.095 173.653 175.900 -0.253 0.000 1.221 38 Y CA -3.065 54.800 58.100 -0.391 0.000 1.560 38 Y CB -0.094 38.298 38.460 -0.113 0.000 1.213 38 Y HN 0.059 nan 8.280 nan 0.000 0.525 39 P HA 0.034 nan 4.420 nan 0.000 0.264 39 P C -2.510 174.745 177.300 -0.076 0.000 1.183 39 P CA -0.716 62.366 63.100 -0.030 0.000 0.763 39 P CB 0.034 31.740 31.700 0.010 0.000 0.807 40 P HA 0.087 nan 4.420 nan 0.000 0.272 40 P C -0.571 176.732 177.300 0.005 0.000 1.230 40 P CA -0.270 62.792 63.100 -0.064 0.000 0.788 40 P CB 0.496 32.170 31.700 -0.044 0.000 0.949 41 A N 2.859 125.694 122.820 0.025 0.000 2.540 41 A HA 0.119 4.439 4.320 -0.000 0.000 0.239 41 A C 0.654 178.247 177.584 0.016 0.000 1.061 41 A CA -0.162 51.926 52.037 0.085 0.000 0.758 41 A CB -0.825 18.140 19.000 -0.059 0.000 0.991 41 A HN 0.533 nan 8.150 nan 0.000 0.502 42 L N 1.971 123.231 121.223 0.062 0.000 2.453 42 L HA 0.239 4.579 4.340 -0.000 0.000 0.272 42 L C 1.272 178.094 176.870 -0.080 0.000 1.182 42 L CA -0.193 54.640 54.840 -0.011 0.000 0.858 42 L CB 0.254 42.325 42.059 0.021 0.000 1.120 42 L HN 0.888 nan 8.230 nan 0.000 0.474 43 A N 3.331 126.115 122.820 -0.061 0.000 2.609 43 A HA 0.302 4.622 4.320 -0.000 0.000 0.232 43 A C 0.617 178.153 177.584 -0.080 0.000 1.041 43 A CA 0.191 52.189 52.037 -0.066 0.000 0.753 43 A CB 0.021 18.996 19.000 -0.043 0.000 0.966 43 A HN 0.854 nan 8.150 nan 0.000 0.510 44 A N 1.800 124.568 122.820 -0.087 0.000 2.425 44 A HA 0.503 4.823 4.320 -0.000 0.000 0.249 44 A C 0.526 178.081 177.584 -0.048 0.000 1.084 44 A CA 0.279 52.264 52.037 -0.086 0.000 0.781 44 A CB -0.195 18.756 19.000 -0.083 0.000 1.019 44 A HN 2.161 nan 8.150 nan 0.000 0.490 45 V N 0.009 119.903 119.914 -0.035 0.000 2.994 45 V HA 0.647 4.767 4.120 -0.000 0.000 0.318 45 V C 0.017 176.107 176.094 -0.005 0.000 1.085 45 V CA -1.143 61.150 62.300 -0.011 0.000 0.998 45 V CB 1.426 33.252 31.823 0.006 0.000 1.063 45 V HN 0.927 nan 8.190 nan 0.000 0.447 46 K N 1.605 122.006 120.400 0.002 0.000 2.118 46 K HA 0.684 5.004 4.320 -0.000 0.000 0.267 46 K C 0.214 176.822 176.600 0.014 0.000 0.991 46 K CA -0.230 56.059 56.287 0.004 0.000 0.916 46 K CB 1.649 34.150 32.500 0.001 0.000 1.041 46 K HN 1.077 nan 8.250 nan 0.000 0.455 47 A N 4.345 127.175 122.820 0.015 0.000 3.063 47 A HA 0.101 4.421 4.320 -0.000 0.000 0.263 47 A C -0.825 176.769 177.584 0.017 0.000 1.736 47 A CA -0.294 51.757 52.037 0.023 0.000 1.408 47 A CB -0.659 18.355 19.000 0.024 0.000 1.108 47 A HN 0.686 nan 8.150 nan 0.000 0.621 48 E N 0.799 121.008 120.200 0.015 0.000 2.070 48 E HA 0.492 4.842 4.350 -0.000 0.000 0.282 48 E C 0.994 177.596 176.600 0.003 0.000 1.104 48 E CA 0.762 57.166 56.400 0.007 0.000 0.876 48 E CB 0.456 30.159 29.700 0.005 0.000 1.055 48 E HN 0.878 nan 8.360 nan 0.000 0.401 49 G N 3.918 112.717 108.800 -0.002 0.000 2.443 49 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.209 49 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.209 49 G C -2.495 172.396 174.900 -0.015 0.000 1.176 49 G CA -0.815 44.278 45.100 -0.012 0.000 1.074 49 G HN 0.524 nan 8.290 nan 0.000 0.577 50 P HA 0.454 nan 4.420 nan 0.000 0.292 50 P C -2.508 174.769 177.300 -0.039 0.000 1.287 50 P CA -1.519 61.557 63.100 -0.040 0.000 0.800 50 P CB 0.990 32.650 31.700 -0.066 0.000 0.945 51 P HA -0.108 nan 4.420 nan 0.000 0.263 51 P C 1.191 178.469 177.300 -0.037 0.000 1.175 51 P CA 0.123 63.223 63.100 0.000 0.000 0.761 51 P CB 0.569 32.278 31.700 0.015 0.000 0.794 52 V N 0.895 120.792 119.914 -0.029 0.000 3.026 52 V HA -0.193 3.927 4.120 -0.000 0.000 0.265 52 V C 1.977 178.038 176.094 -0.054 0.000 1.121 52 V CA 1.831 64.072 62.300 -0.098 0.000 1.142 52 V CB -1.968 29.826 31.823 -0.048 0.000 0.730 52 V HN 0.552 nan 8.190 nan 0.000 0.503 53 S N 0.597 116.291 115.700 -0.010 0.000 2.400 53 S HA -0.269 4.200 4.470 -0.000 0.000 0.232 53 S C 1.870 176.463 174.600 -0.013 0.000 1.025 53 S CA 1.761 59.967 58.200 0.009 0.000 0.993 53 S CB -0.499 62.716 63.200 0.025 0.000 0.808 53 S HN 0.783 nan 8.310 nan 0.000 0.478 54 Q N 0.743 120.517 119.800 -0.043 0.000 2.036 54 Q HA 0.083 4.423 4.340 -0.000 0.000 0.195 54 Q C 2.428 178.362 176.000 -0.109 0.000 0.971 54 Q CA 1.227 56.995 55.803 -0.059 0.000 0.826 54 Q CB -0.473 28.229 28.738 -0.060 0.000 0.896 54 Q HN 0.431 nan 8.270 nan 0.000 0.449 55 V N 0.145 119.940 119.914 -0.199 0.000 2.469 55 V HA -0.192 3.928 4.120 -0.000 0.000 0.251 55 V C 0.540 176.353 176.094 -0.468 0.000 1.064 55 V CA 1.486 63.558 62.300 -0.380 0.000 1.066 55 V CB -0.507 30.971 31.823 -0.575 0.000 0.667 55 V HN 0.184 nan 8.190 nan 0.000 0.461 56 Y N -1.178 119.053 120.300 -0.116 0.000 2.650 56 Y HA 0.454 5.004 4.550 -0.000 0.000 0.331 56 Y C 1.191 177.050 175.900 -0.068 0.000 1.082 56 Y CA -1.537 56.491 58.100 -0.119 0.000 1.171 56 Y CB 1.306 39.631 38.460 -0.225 0.000 1.326 56 Y HN -0.314 nan 8.280 nan 0.000 0.513 57 K N -0.105 120.402 120.400 0.178 0.000 2.214 57 K HA 0.043 4.363 4.320 -0.000 0.000 0.201 57 K C 0.209 176.863 176.600 0.091 0.000 1.049 57 K CA 0.797 57.142 56.287 0.097 0.000 0.978 57 K CB 0.246 32.793 32.500 0.078 0.000 0.842 57 K HN 0.362 nan 8.250 nan 0.000 0.474 58 N N 0.778 119.545 118.700 0.110 0.000 2.553 58 N HA 0.092 4.832 4.740 -0.000 0.000 0.298 58 N C -1.734 173.876 175.510 0.168 0.000 1.596 58 N CA -0.078 53.051 53.050 0.131 0.000 0.910 58 N CB 0.856 39.427 38.487 0.141 0.000 1.336 58 N HN -0.232 nan 8.380 nan 0.000 0.497 59 V N 1.890 121.878 119.914 0.124 0.000 2.318 59 V HA 0.305 4.425 4.120 -0.000 0.000 0.271 59 V C 1.027 177.201 176.094 0.133 0.000 1.030 59 V CA -0.409 61.973 62.300 0.136 0.000 0.844 59 V CB 1.379 33.231 31.823 0.048 0.000 1.015 59 V HN 0.197 nan 8.190 nan 0.000 0.460 60 K N 3.147 123.633 120.400 0.143 0.000 2.121 60 K HA 0.090 4.410 4.320 -0.000 0.000 0.203 60 K C 1.690 178.360 176.600 0.118 0.000 1.041 60 K CA 0.798 57.156 56.287 0.117 0.000 0.969 60 K CB 0.159 32.725 32.500 0.110 0.000 0.799 60 K HN 0.508 nan 8.250 nan 0.000 0.456 61 V N 1.650 121.640 119.914 0.127 0.000 2.331 61 V HA -0.068 4.052 4.120 -0.000 0.000 0.242 61 V C 1.984 178.166 176.094 0.147 0.000 1.034 61 V CA 1.200 63.572 62.300 0.120 0.000 1.027 61 V CB -0.309 31.573 31.823 0.098 0.000 0.667 61 V HN 0.133 nan 8.190 nan 0.000 0.457 62 L N 1.112 122.462 121.223 0.211 0.000 2.728 62 L HA 0.308 4.648 4.340 -0.000 0.000 0.235 62 L C 2.152 179.204 176.870 0.302 0.000 1.197 62 L CA 0.400 55.400 54.840 0.267 0.000 0.992 62 L CB -0.556 41.684 42.059 0.302 0.000 1.263 62 L HN 0.378 nan 8.230 nan 0.000 0.484 63 G N 0.099 109.019 108.800 0.200 0.000 2.470 63 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 63 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 63 G C 1.260 176.229 174.900 0.114 0.000 1.121 63 G CA 0.457 45.639 45.100 0.136 0.000 0.766 63 G HN 0.364 nan 8.290 nan 0.000 0.553 64 N N -0.419 118.354 118.700 0.123 0.000 2.494 64 N HA 0.122 4.862 4.740 -0.000 0.000 0.182 64 N C 0.681 176.257 175.510 0.110 0.000 1.076 64 N CA -0.050 53.058 53.050 0.097 0.000 0.908 64 N CB -0.018 38.521 38.487 0.086 0.000 0.967 64 N HN 0.248 nan 8.380 nan 0.000 0.449 65 L N 0.856 122.179 121.223 0.168 0.000 2.397 65 L HA 0.145 4.485 4.340 -0.000 0.000 0.271 65 L C 1.037 177.999 176.870 0.153 0.000 1.148 65 L CA -0.522 54.431 54.840 0.188 0.000 0.825 65 L CB 0.643 42.884 42.059 0.303 0.000 1.117 65 L HN 0.183 nan 8.230 nan 0.000 0.456 66 T N -1.711 112.914 114.554 0.117 0.000 2.802 66 T HA 0.010 4.360 4.350 -0.000 0.000 0.305 66 T C 0.981 175.768 174.700 0.145 0.000 1.053 66 T CA -0.388 61.764 62.100 0.087 0.000 1.058 66 T CB 1.061 69.963 68.868 0.058 0.000 0.988 66 T HN 0.716 nan 8.240 nan 0.000 0.539 67 E N 0.899 121.159 120.200 0.100 0.000 2.033 67 E HA -0.219 4.131 4.350 -0.000 0.000 0.199 67 E C 2.470 179.208 176.600 0.230 0.000 1.011 67 E CA 1.473 57.976 56.400 0.172 0.000 0.815 67 E CB -0.587 29.146 29.700 0.055 0.000 0.755 67 E HN 0.840 nan 8.360 nan 0.000 0.451 68 A N 1.083 123.986 122.820 0.138 0.000 1.908 68 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 68 A C 1.905 179.564 177.584 0.125 0.000 1.181 68 A CA 1.832 53.937 52.037 0.114 0.000 0.627 68 A CB -0.589 18.451 19.000 0.065 0.000 0.818 68 A HN 0.299 nan 8.150 nan 0.000 0.445 69 E N -1.419 118.860 120.200 0.132 0.000 2.038 69 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 69 E C 1.824 178.527 176.600 0.171 0.000 1.000 69 E CA 1.472 57.950 56.400 0.130 0.000 0.803 69 E CB -0.347 29.430 29.700 0.129 0.000 0.750 69 E HN 0.689 nan 8.360 nan 0.000 0.448 70 F N 1.448 121.455 119.950 0.095 0.000 2.095 70 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 70 F C 2.040 177.878 175.800 0.062 0.000 1.104 70 F CA 1.444 59.503 58.000 0.098 0.000 1.232 70 F CB -0.079 39.016 39.000 0.157 0.000 0.987 70 F HN -0.086 nan 8.300 nan 0.000 0.475 71 L N -0.297 121.079 121.223 0.255 0.000 2.156 71 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 71 L C 2.523 179.394 176.870 0.002 0.000 1.095 71 L CA 1.171 56.080 54.840 0.114 0.000 0.770 71 L CB -0.693 41.467 42.059 0.168 0.000 0.914 71 L HN 0.086 nan 8.230 nan 0.000 0.439 72 R N 0.198 120.716 120.500 0.030 0.000 2.103 72 R HA -0.181 4.159 4.340 -0.000 0.000 0.242 72 R C 2.137 178.429 176.300 -0.014 0.000 1.142 72 R CA 2.234 58.344 56.100 0.017 0.000 0.960 72 R CB -0.384 29.944 30.300 0.047 0.000 0.858 72 R HN 0.213 nan 8.270 nan 0.000 0.439 73 T N 0.682 115.202 114.554 -0.057 0.000 2.821 73 T HA -0.065 4.285 4.350 -0.000 0.000 0.267 73 T C 1.724 176.266 174.700 -0.264 0.000 1.046 73 T CA 1.201 63.221 62.100 -0.133 0.000 1.139 73 T CB -0.031 68.742 68.868 -0.159 0.000 0.871 73 T HN 0.150 nan 8.240 nan 0.000 0.454 74 M N 1.376 120.800 119.600 -0.292 0.000 2.175 74 M HA -0.042 4.438 4.480 -0.000 0.000 0.264 74 M C 2.464 178.656 176.300 -0.179 0.000 1.063 74 M CA 1.351 56.505 55.300 -0.243 0.000 1.119 74 M CB -1.463 31.018 32.600 -0.198 0.000 1.377 74 M HN 0.260 nan 8.290 nan 0.000 0.415 75 T N 0.998 115.453 114.554 -0.165 0.000 2.777 75 T HA -0.047 4.303 4.350 -0.000 0.000 0.266 75 T C 1.936 176.452 174.700 -0.306 0.000 1.040 75 T CA 1.529 63.529 62.100 -0.167 0.000 1.141 75 T CB -0.328 68.473 68.868 -0.111 0.000 0.868 75 T HN 0.455 nan 8.240 nan 0.000 0.444 76 A N 1.552 124.100 122.820 -0.453 0.000 1.858 76 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 76 A C 2.306 179.274 177.584 -1.027 0.000 1.190 76 A CA 1.220 52.666 52.037 -0.984 0.000 0.617 76 A CB -0.954 17.249 19.000 -1.329 0.000 0.827 76 A HN 0.481 nan 8.150 nan 0.000 0.443 77 I N -0.144 120.089 120.570 -0.561 0.000 2.236 77 I HA -0.292 3.878 4.170 -0.000 0.000 0.249 77 I C 2.396 178.438 176.117 -0.124 0.000 1.102 77 I CA 1.942 63.138 61.300 -0.173 0.000 1.365 77 I CB -0.482 37.445 38.000 -0.121 0.000 1.051 77 I HN 0.315 nan 8.210 nan 0.000 0.420 78 T N -0.757 113.687 114.554 -0.183 0.000 2.896 78 T HA -0.165 4.185 4.350 -0.000 0.000 0.263 78 T C 1.773 176.418 174.700 -0.091 0.000 1.050 78 T CA 1.030 63.069 62.100 -0.102 0.000 1.140 78 T CB -0.075 68.746 68.868 -0.079 0.000 0.877 78 T HN 0.409 nan 8.240 nan 0.000 0.457 79 E N -0.583 119.507 120.200 -0.183 0.000 2.208 79 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 79 E C 1.625 178.284 176.600 0.099 0.000 0.988 79 E CA 0.703 57.036 56.400 -0.112 0.000 0.828 79 E CB 0.072 29.627 29.700 -0.241 0.000 0.763 79 E HN 0.512 nan 8.360 nan 0.000 0.478 80 W N -0.163 121.172 121.300 0.058 0.000 2.481 80 W HA 0.017 4.677 4.660 0.000 0.000 0.293 80 W C 1.939 178.516 176.519 0.096 0.000 1.201 80 W CA 0.336 57.797 57.345 0.194 0.000 1.328 80 W CB -0.513 29.038 29.460 0.152 0.000 1.112 80 W HN 0.022 nan 8.180 nan 0.000 0.546 81 V N -0.168 119.853 119.914 0.178 0.000 2.743 81 V HA 0.008 4.128 4.120 -0.000 0.000 0.237 81 V C 1.077 177.102 176.094 -0.114 0.000 1.113 81 V CA 1.520 63.786 62.300 -0.057 0.000 1.141 81 V CB -0.517 31.146 31.823 -0.266 0.000 0.873 81 V HN 0.074 nan 8.190 nan 0.000 0.486 82 S N 0.201 115.823 115.700 -0.131 0.000 2.139 82 S HA 0.332 4.802 4.470 -0.000 0.000 0.183 82 S C -1.575 172.966 174.600 -0.099 0.000 1.473 82 S CA -0.937 57.129 58.200 -0.225 0.000 1.263 82 S CB 0.879 63.860 63.200 -0.366 0.000 1.170 82 S HN 0.324 nan 8.310 nan 0.000 0.430 83 P HA -0.142 nan 4.420 nan 0.000 0.215 83 P C 1.235 178.525 177.300 -0.018 0.000 1.157 83 P CA 1.281 64.372 63.100 -0.015 0.000 0.863 83 P CB 0.061 31.775 31.700 0.023 0.000 0.787 84 Q N -0.203 119.580 119.800 -0.028 0.000 2.437 84 Q HA -0.117 4.223 4.340 -0.000 0.000 0.210 84 Q C 1.401 177.396 176.000 -0.008 0.000 0.972 84 Q CA 1.246 57.039 55.803 -0.016 0.000 0.903 84 Q CB -0.170 28.556 28.738 -0.020 0.000 0.967 84 Q HN 0.436 nan 8.270 nan 0.000 0.486 85 E N -1.014 119.174 120.200 -0.021 0.000 2.399 85 E HA 0.254 4.604 4.350 -0.000 0.000 0.205 85 E C 0.699 177.340 176.600 0.069 0.000 0.906 85 E CA 0.553 56.976 56.400 0.038 0.000 0.998 85 E CB 0.575 30.296 29.700 0.035 0.000 1.002 85 E HN 0.326 nan 8.360 nan 0.000 0.501 86 G N 0.238 109.061 108.800 0.038 0.000 2.750 86 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.228 86 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.228 86 G C 1.085 176.036 174.900 0.086 0.000 1.367 86 G CA -0.429 44.699 45.100 0.046 0.000 0.871 86 G HN 0.249 nan 8.290 nan 0.000 0.560 87 C N -0.136 119.215 119.300 0.086 0.000 2.411 87 C HA -0.025 4.435 4.460 -0.000 0.000 0.279 87 C C 3.068 178.174 174.990 0.194 0.000 1.288 87 C CA 2.218 61.322 59.018 0.143 0.000 1.764 87 C CB -1.709 26.104 27.740 0.121 0.000 1.974 87 C HN 1.079 nan 8.230 nan 0.000 0.498 88 T N -2.121 112.521 114.554 0.146 0.000 3.160 88 T HA -0.091 4.259 4.350 -0.000 0.000 0.257 88 T C 1.336 176.081 174.700 0.075 0.000 1.147 88 T CA 0.388 62.560 62.100 0.121 0.000 1.064 88 T CB -0.509 68.408 68.868 0.082 0.000 0.949 88 T HN 0.554 nan 8.240 nan 0.000 0.526 89 Y N 1.550 121.846 120.300 -0.007 0.000 2.207 89 Y HA -0.183 4.367 4.550 -0.000 0.000 0.287 89 Y C 2.166 178.001 175.900 -0.110 0.000 1.156 89 Y CA 0.483 58.549 58.100 -0.056 0.000 1.182 89 Y CB -0.422 38.001 38.460 -0.062 0.000 0.979 89 Y HN 0.361 nan 8.280 nan 0.000 0.521 90 C N -1.818 117.397 119.300 -0.142 0.000 3.097 90 C HA 0.260 4.720 4.460 -0.000 0.000 0.335 90 C C 0.248 175.114 174.990 -0.206 0.000 1.283 90 C CA -0.465 58.404 59.018 -0.250 0.000 1.778 90 C CB -0.654 26.924 27.740 -0.272 0.000 2.365 90 C HN 0.261 nan 8.230 nan 0.000 0.627 91 H N 1.621 120.715 119.070 0.040 0.000 2.457 91 H HA 0.253 4.809 4.556 -0.000 0.000 0.335 91 H C -0.817 174.505 175.328 -0.010 0.000 1.115 91 H CA -0.082 55.997 56.048 0.052 0.000 1.219 91 H CB 0.891 30.692 29.762 0.065 0.000 1.471 91 H HN 0.177 nan 8.280 nan 0.000 0.491 92 D N 2.065 122.524 120.400 0.099 0.000 2.487 92 D HA -0.101 4.539 4.640 -0.000 0.000 0.243 92 D C 1.265 177.603 176.300 0.063 0.000 1.154 92 D CA 0.438 54.464 54.000 0.043 0.000 0.876 92 D CB 0.643 41.445 40.800 0.003 0.000 1.161 92 D HN 0.681 nan 8.370 nan 0.000 0.478 93 E N 3.048 123.274 120.200 0.042 0.000 2.187 93 E HA -0.273 4.077 4.350 -0.000 0.000 0.199 93 E C 0.531 177.141 176.600 0.017 0.000 1.004 93 E CA 1.323 57.743 56.400 0.033 0.000 0.813 93 E CB 0.200 29.915 29.700 0.024 0.000 0.736 93 E HN 0.467 nan 8.360 nan 0.000 0.468 94 N N -0.371 118.336 118.700 0.012 0.000 2.205 94 N HA 0.036 4.776 4.740 -0.000 0.000 0.201 94 N C -0.773 174.738 175.510 0.001 0.000 1.128 94 N CA -0.079 52.974 53.050 0.004 0.000 0.867 94 N CB 0.741 39.230 38.487 0.003 0.000 0.996 94 N HN -0.065 nan 8.380 nan 0.000 0.503 95 N N 0.653 119.356 118.700 0.004 0.000 2.558 95 N HA 0.206 4.946 4.740 -0.000 0.000 0.285 95 N C -0.084 175.437 175.510 0.017 0.000 1.112 95 N CA -0.208 52.842 53.050 0.000 0.000 0.857 95 N CB 0.980 39.461 38.487 -0.010 0.000 1.376 95 N HN -0.080 nan 8.380 nan 0.000 0.526 96 L N 1.295 122.514 121.223 -0.006 0.000 2.313 96 L HA 0.123 4.463 4.340 -0.000 0.000 0.214 96 L C 1.711 178.666 176.870 0.142 0.000 1.119 96 L CA 0.887 55.709 54.840 -0.031 0.000 0.809 96 L CB -0.084 41.846 42.059 -0.215 0.000 0.933 96 L HN 0.552 nan 8.230 nan 0.000 0.449 97 A N -0.966 121.887 122.820 0.055 0.000 2.278 97 A HA 0.038 4.358 4.320 -0.000 0.000 0.212 97 A C 1.133 178.634 177.584 -0.139 0.000 1.213 97 A CA 0.075 52.135 52.037 0.039 0.000 0.840 97 A CB -0.148 18.874 19.000 0.037 0.000 0.866 97 A HN 0.217 nan 8.150 nan 0.000 0.489 98 S N 0.306 115.905 115.700 -0.169 0.000 2.523 98 S HA 0.197 4.667 4.470 -0.000 0.000 0.275 98 S C 0.575 174.763 174.600 -0.687 0.000 1.281 98 S CA -0.399 57.628 58.200 -0.288 0.000 1.050 98 S CB 0.372 63.488 63.200 -0.141 0.000 0.937 98 S HN 0.523 nan 8.310 nan 0.000 0.492 99 E N 3.662 123.489 120.200 -0.621 0.000 2.444 99 E HA 0.156 4.506 4.350 -0.000 0.000 0.191 99 E C 1.697 178.150 176.600 -0.245 0.000 1.041 99 E CA 0.046 56.065 56.400 -0.636 0.000 0.883 99 E CB 0.081 29.591 29.700 -0.316 0.000 1.024 99 E HN 0.746 nan 8.360 nan 0.000 0.470 100 A N 1.905 124.605 122.820 -0.200 0.000 1.917 100 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 100 A C 1.083 178.633 177.584 -0.057 0.000 1.182 100 A CA 1.256 53.236 52.037 -0.095 0.000 0.633 100 A CB -0.150 18.802 19.000 -0.080 0.000 0.819 100 A HN 0.089 nan 8.150 nan 0.000 0.448 101 K N -0.623 119.725 120.400 -0.088 0.000 2.156 101 K HA 0.402 4.722 4.320 -0.000 0.000 0.271 101 K C 0.547 177.090 176.600 -0.095 0.000 0.995 101 K CA -0.149 56.071 56.287 -0.111 0.000 0.890 101 K CB 0.899 33.266 32.500 -0.222 0.000 1.073 101 K HN 0.426 nan 8.250 nan 0.000 0.454 102 Y N 1.400 121.680 120.300 -0.033 0.000 2.207 102 Y HA -0.069 4.481 4.550 -0.000 0.000 0.287 102 Y C -1.184 174.725 175.900 0.015 0.000 1.156 102 Y CA 0.530 58.633 58.100 0.005 0.000 1.182 102 Y CB -1.650 36.813 38.460 0.004 0.000 0.979 102 Y HN 0.486 nan 8.280 nan 0.000 0.521 103 P HA -0.234 nan 4.420 nan 0.000 0.218 103 P C 1.236 178.436 177.300 -0.166 0.000 1.146 103 P CA 1.927 64.754 63.100 -0.455 0.000 0.813 103 P CB -0.348 30.946 31.700 -0.676 0.000 0.778 104 Y N 0.874 121.021 120.300 -0.255 0.000 2.070 104 Y HA -0.250 4.300 4.550 -0.000 0.000 0.280 104 Y C 2.129 177.986 175.900 -0.071 0.000 1.148 104 Y CA 1.988 59.979 58.100 -0.183 0.000 1.125 104 Y CB -0.873 37.483 38.460 -0.174 0.000 0.975 104 Y HN -0.153 nan 8.280 nan 0.000 0.492 105 V N -3.085 116.946 119.914 0.195 0.000 2.591 105 V HA -0.111 4.009 4.120 -0.000 0.000 0.249 105 V C 2.022 178.170 176.094 0.090 0.000 1.053 105 V CA 1.367 63.766 62.300 0.165 0.000 1.068 105 V CB -1.267 30.677 31.823 0.201 0.000 0.689 105 V HN 0.258 nan 8.190 nan 0.000 0.462 106 V N 1.627 121.607 119.914 0.111 0.000 2.287 106 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 106 V C 3.175 179.300 176.094 0.050 0.000 1.053 106 V CA 2.451 64.821 62.300 0.116 0.000 1.027 106 V CB -1.527 30.411 31.823 0.192 0.000 0.646 106 V HN 0.649 nan 8.190 nan 0.000 0.447 107 A N 0.081 122.883 122.820 -0.029 0.000 1.972 107 A HA -0.258 4.061 4.320 -0.000 0.000 0.219 107 A C 2.354 179.885 177.584 -0.088 0.000 1.169 107 A CA 2.090 54.078 52.037 -0.082 0.000 0.635 107 A CB -0.546 18.352 19.000 -0.170 0.000 0.810 107 A HN 0.521 nan 8.150 nan 0.000 0.446 108 R N -0.678 119.750 120.500 -0.120 0.000 2.081 108 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 108 R C 2.285 178.601 176.300 0.027 0.000 1.131 108 R CA 1.776 57.831 56.100 -0.076 0.000 0.960 108 R CB -0.244 30.014 30.300 -0.070 0.000 0.856 108 R HN 0.344 nan 8.270 nan 0.000 0.436 109 R N 0.077 120.616 120.500 0.065 0.000 2.115 109 R HA 0.060 4.400 4.340 -0.000 0.000 0.230 109 R C 1.934 178.332 176.300 0.163 0.000 1.111 109 R CA 1.620 57.799 56.100 0.132 0.000 0.976 109 R CB -0.204 30.180 30.300 0.139 0.000 0.870 109 R HN 0.284 nan 8.270 nan 0.000 0.445 110 M N -0.276 119.388 119.600 0.106 0.000 2.229 110 M HA -0.089 4.391 4.480 -0.000 0.000 0.264 110 M C 2.021 178.356 176.300 0.057 0.000 1.063 110 M CA 1.212 56.563 55.300 0.085 0.000 1.114 110 M CB -0.407 32.237 32.600 0.074 0.000 1.387 110 M HN 0.181 nan 8.290 nan 0.000 0.420 111 L N -0.166 121.086 121.223 0.048 0.000 2.093 111 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 111 L C 2.317 179.232 176.870 0.074 0.000 1.085 111 L CA 1.233 56.101 54.840 0.047 0.000 0.755 111 L CB -0.332 41.743 42.059 0.026 0.000 0.904 111 L HN 0.322 nan 8.230 nan 0.000 0.435 112 E N -0.392 119.874 120.200 0.111 0.000 2.028 112 E HA -0.288 4.062 4.350 -0.000 0.000 0.191 112 E C 2.172 178.868 176.600 0.159 0.000 0.988 112 E CA 1.490 57.988 56.400 0.164 0.000 0.799 112 E CB -0.127 29.706 29.700 0.222 0.000 0.755 112 E HN 0.369 nan 8.360 nan 0.000 0.447 113 M N 0.555 120.215 119.600 0.100 0.000 2.082 113 M HA -0.210 4.270 4.480 -0.000 0.000 0.258 113 M C 2.052 178.252 176.300 -0.167 0.000 1.069 113 M CA 1.825 56.933 55.300 -0.320 0.000 1.102 113 M CB -0.194 32.182 32.600 -0.374 0.000 1.336 113 M HN 0.037 nan 8.290 nan 0.000 0.404 114 T N 0.525 115.048 114.554 -0.051 0.000 2.759 114 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 114 T C 1.672 176.385 174.700 0.022 0.000 1.042 114 T CA 1.704 63.795 62.100 -0.016 0.000 1.140 114 T CB -0.335 68.537 68.868 0.006 0.000 0.864 114 T HN 0.506 nan 8.240 nan 0.000 0.455 115 R N 0.902 121.429 120.500 0.045 0.000 2.148 115 R HA 0.192 4.532 4.340 -0.000 0.000 0.223 115 R C 2.768 179.111 176.300 0.072 0.000 1.088 115 R CA 0.915 57.054 56.100 0.066 0.000 0.985 115 R CB -0.347 30.001 30.300 0.080 0.000 0.880 115 R HN 0.343 nan 8.270 nan 0.000 0.451 116 A N 1.559 124.421 122.820 0.070 0.000 1.845 116 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 116 A C 2.140 179.823 177.584 0.166 0.000 1.195 116 A CA 1.231 53.334 52.037 0.110 0.000 0.616 116 A CB -0.529 18.530 19.000 0.098 0.000 0.832 116 A HN 0.151 nan 8.150 nan 0.000 0.443 117 I N 0.407 121.070 120.570 0.155 0.000 2.194 117 I HA -0.311 3.859 4.170 -0.000 0.000 0.246 117 I C 1.883 178.123 176.117 0.205 0.000 1.093 117 I CA 1.461 62.913 61.300 0.254 0.000 1.355 117 I CB -0.397 37.665 38.000 0.104 0.000 1.046 117 I HN 0.312 nan 8.210 nan 0.000 0.413 118 N N -0.309 118.459 118.700 0.113 0.000 2.457 118 N HA -0.050 4.689 4.740 -0.000 0.000 0.180 118 N C 1.645 177.190 175.510 0.058 0.000 1.050 118 N CA 1.221 54.321 53.050 0.084 0.000 0.906 118 N CB -0.006 38.522 38.487 0.067 0.000 0.968 118 N HN 0.377 nan 8.380 nan 0.000 0.445 119 T N -0.174 114.408 114.554 0.048 0.000 3.042 119 T HA 0.144 4.494 4.350 -0.000 0.000 0.245 119 T C 1.180 175.842 174.700 -0.062 0.000 1.029 119 T CA 0.391 62.494 62.100 0.005 0.000 1.120 119 T CB 0.237 69.115 68.868 0.017 0.000 0.917 119 T HN 0.106 nan 8.240 nan 0.000 0.467 120 N N -0.625 118.010 118.700 -0.108 0.000 2.197 120 N HA 0.182 4.922 4.740 -0.000 0.000 0.201 120 N C -0.316 174.775 175.510 -0.699 0.000 1.148 120 N CA 0.021 52.853 53.050 -0.363 0.000 0.883 120 N CB 0.360 38.618 38.487 -0.383 0.000 1.012 120 N HN 0.434 nan 8.380 nan 0.000 0.507 121 W N 0.820 122.135 121.300 0.025 0.000 2.145 121 W HA 0.211 4.871 4.660 -0.000 0.000 0.370 121 W C 0.931 177.459 176.519 0.015 0.000 0.850 121 W CA -0.387 56.986 57.345 0.046 0.000 2.615 121 W CB 0.120 29.634 29.460 0.090 0.000 1.376 121 W HN -0.051 nan 8.180 nan 0.000 0.654 122 T N -2.977 111.594 114.554 0.030 0.000 3.007 122 T HA -0.182 4.168 4.350 -0.000 0.000 0.270 122 T C 1.594 176.254 174.700 -0.067 0.000 1.107 122 T CA 0.870 62.964 62.100 -0.009 0.000 1.118 122 T CB 0.148 68.978 68.868 -0.065 0.000 0.889 122 T HN 0.127 nan 8.240 nan 0.000 0.506 123 Q N -0.043 119.654 119.800 -0.172 0.000 2.436 123 Q HA -0.052 4.288 4.340 -0.000 0.000 0.209 123 Q C 1.619 177.573 176.000 -0.076 0.000 0.965 123 Q CA 1.177 56.738 55.803 -0.404 0.000 0.910 123 Q CB -0.062 27.916 28.738 -1.267 0.000 0.980 123 Q HN 0.743 nan 8.270 nan 0.000 0.491 124 H N -0.663 118.476 119.070 0.115 0.000 2.338 124 H HA 0.010 4.565 4.556 -0.000 0.000 0.291 124 H C 1.709 177.125 175.328 0.147 0.000 0.989 124 H CA 1.267 57.444 56.048 0.215 0.000 1.281 124 H CB 0.224 30.170 29.762 0.306 0.000 1.484 124 H HN 0.011 nan 8.280 nan 0.000 0.576 125 V N -1.340 118.622 119.914 0.079 0.000 3.306 125 V HA 0.412 4.532 4.120 -0.000 0.000 0.264 125 V C 1.518 177.609 176.094 -0.005 0.000 1.149 125 V CA 0.701 63.012 62.300 0.018 0.000 1.143 125 V CB -0.948 30.938 31.823 0.105 0.000 0.767 125 V HN 0.718 nan 8.190 nan 0.000 0.476 126 A N 0.665 123.483 122.820 -0.004 0.000 5.483 126 A HA -0.367 3.953 4.320 -0.000 0.000 0.309 126 A C 1.331 178.915 177.584 -0.000 0.000 1.898 126 A CA 1.846 53.872 52.037 -0.018 0.000 0.716 126 A CB -1.800 17.183 19.000 -0.028 0.000 1.309 126 A HN 0.517 nan 8.150 nan 0.000 0.380 127 Q N -0.518 119.282 119.800 0.001 0.000 2.319 127 Q HA 0.124 4.464 4.340 -0.000 0.000 0.202 127 Q C 1.861 177.876 176.000 0.024 0.000 0.896 127 Q CA 1.161 56.971 55.803 0.013 0.000 0.942 127 Q CB 0.113 28.856 28.738 0.009 0.000 1.083 127 Q HN 0.821 nan 8.270 nan 0.000 0.510 128 T N -0.461 114.106 114.554 0.022 0.000 2.896 128 T HA 0.110 4.459 4.350 -0.000 0.000 0.263 128 T C 0.845 175.571 174.700 0.043 0.000 1.050 128 T CA 0.889 63.009 62.100 0.033 0.000 1.140 128 T CB -0.144 68.736 68.868 0.019 0.000 0.877 128 T HN 0.564 nan 8.240 nan 0.000 0.457 129 G N 1.116 109.937 108.800 0.035 0.000 2.915 129 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.337 129 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.337 129 G C -0.232 174.684 174.900 0.027 0.000 1.477 129 G CA -0.424 44.702 45.100 0.043 0.000 0.916 129 G HN 1.156 nan 8.290 nan 0.000 0.550 130 V N -2.379 117.542 119.914 0.011 0.000 3.046 130 V HA 1.034 5.153 4.120 -0.000 0.000 0.316 130 V C 0.461 176.506 176.094 -0.081 0.000 1.104 130 V CA 0.542 62.818 62.300 -0.041 0.000 1.006 130 V CB 1.845 33.634 31.823 -0.056 0.000 1.058 130 V HN 2.323 nan 8.190 nan 0.000 0.440 131 T N -1.878 112.557 114.554 -0.198 0.000 2.831 131 T HA 0.346 4.696 4.350 -0.000 0.000 0.287 131 T C 0.951 175.407 174.700 -0.407 0.000 1.070 131 T CA 0.117 61.974 62.100 -0.405 0.000 1.010 131 T CB 0.976 69.314 68.868 -0.883 0.000 1.264 131 T HN 0.939 nan 8.240 nan 0.000 0.532 132 C N -0.421 118.629 119.300 -0.415 0.000 2.410 132 C HA -0.043 4.417 4.460 -0.000 0.000 0.281 132 C C 2.194 177.104 174.990 -0.132 0.000 1.318 132 C CA 0.490 59.443 59.018 -0.109 0.000 1.776 132 C CB -2.011 25.787 27.740 0.097 0.000 1.942 132 C HN 0.846 nan 8.230 nan 0.000 0.508 133 Y N 2.378 122.299 120.300 -0.631 0.000 2.293 133 Y HA -0.175 4.375 4.550 -0.000 0.000 0.291 133 Y C 2.529 178.184 175.900 -0.409 0.000 1.137 133 Y CA 1.900 59.702 58.100 -0.496 0.000 1.202 133 Y CB -0.703 37.277 38.460 -0.800 0.000 0.990 133 Y HN 0.312 nan 8.280 nan 0.000 0.537 134 T N -0.914 113.392 114.554 -0.413 0.000 2.665 134 T HA -0.275 4.075 4.350 -0.000 0.000 0.268 134 T C 2.003 176.513 174.700 -0.316 0.000 1.035 134 T CA 1.795 63.681 62.100 -0.357 0.000 1.151 134 T CB -0.923 67.800 68.868 -0.242 0.000 0.862 134 T HN 0.459 nan 8.240 nan 0.000 0.438 135 C N -0.071 119.072 119.300 -0.261 0.000 2.541 135 C HA 0.118 4.578 4.460 -0.000 0.000 0.284 135 C C 2.657 177.435 174.990 -0.353 0.000 1.341 135 C CA -0.218 58.639 59.018 -0.268 0.000 1.732 135 C CB -0.969 26.613 27.740 -0.263 0.000 2.126 135 C HN 0.606 nan 8.230 nan 0.000 0.505 136 H N 0.628 119.548 119.070 -0.251 0.000 2.363 136 H HA 0.012 4.568 4.556 -0.000 0.000 0.301 136 H C 0.755 175.892 175.328 -0.319 0.000 1.074 136 H CA 0.921 56.840 56.048 -0.214 0.000 1.354 136 H CB -0.011 29.680 29.762 -0.118 0.000 1.397 136 H HN 0.291 nan 8.280 nan 0.000 0.516 137 R N -0.829 119.341 120.500 -0.551 0.000 3.641 137 R HA -0.175 4.165 4.340 -0.000 0.000 0.286 137 R C 1.075 177.232 176.300 -0.238 0.000 1.153 137 R CA 0.855 56.456 56.100 -0.832 0.000 0.775 137 R CB -2.627 27.389 30.300 -0.474 0.000 1.215 137 R HN 0.776 nan 8.270 nan 0.000 0.474 138 G N -1.532 107.275 108.800 0.011 0.000 2.157 138 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.239 138 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.239 138 G C 0.102 175.030 174.900 0.048 0.000 0.982 138 G CA 0.696 45.887 45.100 0.151 0.000 0.650 138 G HN 0.973 nan 8.290 nan 0.000 0.527 139 T N -3.381 111.187 114.554 0.024 0.000 2.909 139 T HA 0.706 5.056 4.350 -0.000 0.000 0.299 139 T C -1.647 173.090 174.700 0.062 0.000 1.073 139 T CA -1.103 60.989 62.100 -0.012 0.000 0.999 139 T CB 3.256 72.106 68.868 -0.029 0.000 1.098 139 T HN -0.137 nan 8.240 nan 0.000 0.477 140 P HA 0.003 nan 4.420 nan 0.000 0.214 140 P C 0.535 177.982 177.300 0.244 0.000 1.163 140 P CA 0.296 63.412 63.100 0.027 0.000 0.883 140 P CB -0.006 31.575 31.700 -0.198 0.000 0.788 141 L N 0.897 122.192 121.223 0.120 0.000 2.361 141 L HA 0.316 4.656 4.340 -0.000 0.000 0.278 141 L C -2.501 174.343 176.870 -0.044 0.000 1.113 141 L CA -2.360 52.517 54.840 0.061 0.000 0.849 141 L CB -0.128 41.956 42.059 0.041 0.000 1.155 141 L HN -0.151 nan 8.230 nan 0.000 0.452 142 P HA 0.154 nan 4.420 nan 0.000 0.268 142 P C -2.225 174.945 177.300 -0.217 0.000 1.205 142 P CA -1.225 61.694 63.100 -0.302 0.000 0.771 142 P CB 0.080 31.500 31.700 -0.466 0.000 0.858 143 P HA -0.131 nan 4.420 nan 0.000 0.218 143 P C -0.382 176.601 177.300 -0.528 0.000 1.149 143 P CA 1.683 64.537 63.100 -0.410 0.000 0.817 143 P CB 0.020 31.407 31.700 -0.521 0.000 0.785 144 Y N 0.571 120.804 120.300 -0.112 0.000 2.555 144 Y HA 0.344 4.894 4.550 -0.000 0.000 0.326 144 Y C 0.572 176.393 175.900 -0.132 0.000 0.984 144 Y CA -1.104 56.939 58.100 -0.095 0.000 1.298 144 Y CB 1.195 39.610 38.460 -0.076 0.000 1.094 144 Y HN -0.218 nan 8.280 nan 0.000 0.500 145 V N -0.104 119.788 119.914 -0.037 0.000 3.113 145 V HA 0.832 4.952 4.120 -0.000 0.000 0.316 145 V C -0.821 175.124 176.094 -0.249 0.000 1.125 145 V CA -1.260 60.945 62.300 -0.158 0.000 1.026 145 V CB 2.445 34.144 31.823 -0.207 0.000 1.080 145 V HN 0.416 nan 8.190 nan 0.000 0.444 146 R N 0.425 120.639 120.500 -0.477 0.000 2.561 146 R HA 0.665 5.005 4.340 -0.000 0.000 0.297 146 R C -1.375 174.476 176.300 -0.748 0.000 0.969 146 R CA -0.613 55.045 56.100 -0.737 0.000 0.879 146 R CB 1.257 30.649 30.300 -1.513 0.000 1.178 146 R HN 0.839 nan 8.270 nan 0.000 0.445 147 Y N 1.858 121.953 120.300 -0.343 0.000 2.453 147 Y HA 0.249 4.798 4.550 -0.000 0.000 0.344 147 Y C 1.386 177.264 175.900 -0.038 0.000 1.323 147 Y CA -0.430 57.583 58.100 -0.145 0.000 1.526 147 Y CB 0.694 39.094 38.460 -0.100 0.000 1.603 147 Y HN 0.390 nan 8.280 nan 0.000 0.563 148 L N 0.202 121.562 121.223 0.228 0.000 2.591 148 L HA 0.137 4.477 4.340 -0.000 0.000 0.228 148 L C -0.465 176.490 176.870 0.143 0.000 1.133 148 L CA 0.583 55.549 54.840 0.210 0.000 0.880 148 L CB -0.440 41.706 42.059 0.145 0.000 1.033 148 L HN 0.593 nan 8.230 nan 0.000 0.450 149 E N -0.742 119.531 120.200 0.121 0.000 2.299 149 E HA 0.397 4.747 4.350 -0.000 0.000 0.265 149 E C -2.466 174.130 176.600 -0.005 0.000 0.911 149 E CA -2.208 54.234 56.400 0.070 0.000 0.789 149 E CB 1.217 30.949 29.700 0.054 0.000 1.246 149 E HN -0.188 nan 8.360 nan 0.000 0.427 150 P HA 0.072 nan 4.420 nan 0.000 0.271 150 P C -1.019 176.228 177.300 -0.090 0.000 1.218 150 P CA -0.067 62.941 63.100 -0.153 0.000 0.780 150 P CB 0.677 32.260 31.700 -0.195 0.000 0.901 151 T N -0.237 114.260 114.554 -0.096 0.000 2.868 151 T HA 0.747 5.097 4.350 -0.000 0.000 0.306 151 T C -1.252 173.424 174.700 -0.041 0.000 1.224 151 T CA -0.709 61.355 62.100 -0.060 0.000 1.012 151 T CB 0.936 69.785 68.868 -0.032 0.000 1.221 151 T HN 0.069 nan 8.240 nan 0.000 0.499 152 L N 1.608 122.808 121.223 -0.038 0.000 2.472 152 L HA 0.721 5.061 4.340 -0.000 0.000 0.260 152 L C -2.623 174.235 176.870 -0.020 0.000 0.963 152 L CA -1.997 52.829 54.840 -0.023 0.000 0.829 152 L CB 2.274 44.310 42.059 -0.038 0.000 1.348 152 L HN 0.518 nan 8.230 nan 0.000 0.408 153 P HA 0.308 nan 4.420 nan 0.000 0.274 153 P C 0.985 178.303 177.300 0.031 0.000 1.246 153 P CA -0.377 62.730 63.100 0.012 0.000 0.795 153 P CB 0.728 32.435 31.700 0.013 0.000 1.006 154 L N -0.764 120.511 121.223 0.087 0.000 2.083 154 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 154 L C 1.282 178.233 176.870 0.134 0.000 1.083 154 L CA 1.307 56.251 54.840 0.173 0.000 0.752 154 L CB -0.704 41.511 42.059 0.260 0.000 0.899 154 L HN 0.451 nan 8.230 nan 0.000 0.433 155 N N 1.424 120.134 118.700 0.016 0.000 2.415 155 N HA -0.032 4.708 4.740 -0.000 0.000 0.246 155 N C 0.453 175.839 175.510 -0.206 0.000 1.078 155 N CA -0.128 52.708 53.050 -0.356 0.000 0.942 155 N CB 0.635 38.934 38.487 -0.313 0.000 1.140 155 N HN 0.187 nan 8.380 nan 0.000 0.501 156 N N 3.167 121.733 118.700 -0.222 0.000 2.571 156 N HA -0.050 4.690 4.740 -0.000 0.000 0.189 156 N C 0.697 176.147 175.510 -0.101 0.000 1.154 156 N CA 0.662 53.643 53.050 -0.114 0.000 0.907 156 N CB 0.021 38.462 38.487 -0.076 0.000 0.977 156 N HN 0.456 nan 8.380 nan 0.000 0.449 157 R N -0.235 120.183 120.500 -0.136 0.000 2.275 157 R HA 0.127 4.467 4.340 -0.000 0.000 0.199 157 R C -0.193 176.071 176.300 -0.060 0.000 0.989 157 R CA 0.305 56.349 56.100 -0.093 0.000 1.016 157 R CB 0.053 30.288 30.300 -0.109 0.000 0.918 157 R HN 0.472 nan 8.270 nan 0.000 0.473 158 E N 1.229 121.394 120.200 -0.059 0.000 2.266 158 E HA 0.082 4.432 4.350 -0.000 0.000 0.277 158 E C -0.432 176.153 176.600 -0.024 0.000 1.018 158 E CA -0.280 56.102 56.400 -0.030 0.000 0.840 158 E CB 1.406 31.094 29.700 -0.020 0.000 1.082 158 E HN 0.019 nan 8.360 nan 0.000 0.395 159 T N 1.001 115.547 114.554 -0.013 0.000 2.799 159 T HA 0.418 4.767 4.350 -0.000 0.000 0.286 159 T C -2.276 172.422 174.700 -0.003 0.000 0.973 159 T CA -2.062 60.033 62.100 -0.009 0.000 1.035 159 T CB 0.972 69.837 68.868 -0.005 0.000 0.932 159 T HN 0.109 nan 8.240 nan 0.000 0.469 160 P HA 0.184 nan 4.420 nan 0.000 0.269 160 P C 0.686 177.996 177.300 0.016 0.000 1.217 160 P CA -0.323 62.777 63.100 0.001 0.000 0.783 160 P CB 0.288 31.984 31.700 -0.007 0.000 0.898 161 T N -2.022 112.545 114.554 0.021 0.000 2.732 161 T HA 0.065 4.415 4.350 -0.000 0.000 0.287 161 T C 1.227 175.977 174.700 0.084 0.000 0.993 161 T CA 0.144 62.272 62.100 0.046 0.000 0.966 161 T CB 0.192 69.084 68.868 0.039 0.000 1.047 161 T HN 0.385 nan 8.240 nan 0.000 0.527 162 H N 0.133 119.195 119.070 -0.013 0.000 2.290 162 H HA -0.062 4.494 4.556 -0.000 0.000 0.298 162 H C 1.890 177.209 175.328 -0.015 0.000 1.087 162 H CA 2.342 58.381 56.048 -0.014 0.000 1.291 162 H CB -0.935 28.820 29.762 -0.012 0.000 1.369 162 H HN 0.363 nan 8.280 nan 0.000 0.492 163 V N 0.921 120.792 119.914 -0.072 0.000 2.515 163 V HA -0.179 3.941 4.120 -0.000 0.000 0.250 163 V C 2.209 178.239 176.094 -0.107 0.000 1.058 163 V CA 2.013 64.222 62.300 -0.150 0.000 1.064 163 V CB -0.491 31.292 31.823 -0.066 0.000 0.675 163 V HN 0.481 nan 8.190 nan 0.000 0.461 164 E N 0.243 120.407 120.200 -0.060 0.000 2.150 164 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 164 E C 0.884 177.448 176.600 -0.059 0.000 0.985 164 E CA 0.187 56.556 56.400 -0.052 0.000 0.814 164 E CB -0.074 29.608 29.700 -0.030 0.000 0.752 164 E HN 0.558 nan 8.360 nan 0.000 0.466 165 R N 1.457 121.921 120.500 -0.060 0.000 2.504 165 R HA -0.041 4.299 4.340 -0.000 0.000 0.291 165 R C 1.197 177.450 176.300 -0.079 0.000 0.974 165 R CA -0.136 55.928 56.100 -0.060 0.000 1.077 165 R CB 0.732 31.014 30.300 -0.029 0.000 0.926 165 R HN 0.049 nan 8.270 nan 0.000 0.407 166 V N 3.387 123.255 119.914 -0.077 0.000 2.828 166 V HA -0.240 3.879 4.120 -0.000 0.000 0.260 166 V C 1.336 177.391 176.094 -0.065 0.000 1.101 166 V CA 2.001 64.260 62.300 -0.068 0.000 1.123 166 V CB -0.214 31.550 31.823 -0.098 0.000 0.704 166 V HN 0.692 nan 8.190 nan 0.000 0.493 167 E N -0.267 119.888 120.200 -0.075 0.000 2.285 167 E HA -0.028 4.322 4.350 -0.000 0.000 0.194 167 E C 0.965 177.512 176.600 -0.088 0.000 0.997 167 E CA 0.677 57.036 56.400 -0.068 0.000 0.845 167 E CB -0.149 29.524 29.700 -0.046 0.000 0.782 167 E HN 0.573 nan 8.360 nan 0.000 0.491 168 T N 1.257 115.729 114.554 -0.136 0.000 2.775 168 T HA 0.178 4.528 4.350 -0.000 0.000 0.287 168 T C 0.745 175.381 174.700 -0.106 0.000 0.909 168 T CA -0.201 61.783 62.100 -0.194 0.000 1.081 168 T CB 0.717 69.365 68.868 -0.367 0.000 0.891 168 T HN 0.020 nan 8.240 nan 0.000 0.544 169 R N 1.703 122.154 120.500 -0.082 0.000 2.148 169 R HA -0.071 4.269 4.340 -0.000 0.000 0.227 169 R C 2.530 178.819 176.300 -0.018 0.000 1.103 169 R CA 1.225 57.292 56.100 -0.055 0.000 0.983 169 R CB -0.116 30.137 30.300 -0.077 0.000 0.874 169 R HN 0.668 nan 8.270 nan 0.000 0.451 170 S N -1.009 114.668 115.700 -0.038 0.000 2.607 170 S HA 0.030 4.500 4.470 -0.000 0.000 0.224 170 S C 1.580 176.173 174.600 -0.013 0.000 0.969 170 S CA 0.523 58.711 58.200 -0.020 0.000 0.927 170 S CB 0.575 63.756 63.200 -0.032 0.000 0.772 170 S HN 0.393 nan 8.310 nan 0.000 0.533 171 G N -0.404 108.384 108.800 -0.019 0.000 3.126 171 G HA2 0.134 4.094 3.960 -0.000 0.000 0.224 171 G HA3 0.134 4.094 3.960 -0.000 0.000 0.224 171 G C 0.698 175.595 174.900 -0.005 0.000 1.142 171 G CA -0.241 44.841 45.100 -0.029 0.000 0.759 171 G HN 0.438 nan 8.290 nan 0.000 0.550 172 Y N 1.397 121.647 120.300 -0.083 0.000 2.070 172 Y HA -0.195 4.355 4.550 -0.000 0.000 0.280 172 Y C 2.616 178.471 175.900 -0.075 0.000 1.148 172 Y CA 1.820 59.872 58.100 -0.079 0.000 1.125 172 Y CB -0.364 38.050 38.460 -0.078 0.000 0.975 172 Y HN 0.028 nan 8.280 nan 0.000 0.492 173 V N -0.726 119.116 119.914 -0.120 0.000 2.392 173 V HA -0.328 3.792 4.120 -0.000 0.000 0.249 173 V C 2.330 178.292 176.094 -0.220 0.000 1.059 173 V CA 1.769 63.953 62.300 -0.192 0.000 1.051 173 V CB -0.784 31.011 31.823 -0.046 0.000 0.658 173 V HN 0.389 nan 8.190 nan 0.000 0.455 174 V N -0.478 119.334 119.914 -0.170 0.000 2.379 174 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 174 V C 2.523 178.483 176.094 -0.223 0.000 1.044 174 V CA 1.777 63.969 62.300 -0.181 0.000 1.036 174 V CB -0.758 30.992 31.823 -0.122 0.000 0.664 174 V HN 0.456 nan 8.190 nan 0.000 0.453 175 R N -0.575 119.791 120.500 -0.225 0.000 2.127 175 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 175 R C 2.168 178.328 176.300 -0.233 0.000 1.134 175 R CA 1.458 57.432 56.100 -0.210 0.000 0.975 175 R CB -0.410 29.770 30.300 -0.199 0.000 0.865 175 R HN 0.355 nan 8.270 nan 0.000 0.447 176 L N 0.120 121.131 121.223 -0.353 0.000 2.127 176 L HA 0.116 4.455 4.340 -0.000 0.000 0.203 176 L C 2.191 178.962 176.870 -0.166 0.000 1.080 176 L CA 1.547 56.214 54.840 -0.288 0.000 0.768 176 L CB -0.671 41.097 42.059 -0.484 0.000 0.924 176 L HN 0.048 nan 8.230 nan 0.000 0.444 177 A N -0.504 122.183 122.820 -0.221 0.000 1.908 177 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 177 A C 2.239 179.630 177.584 -0.321 0.000 1.181 177 A CA 1.770 53.670 52.037 -0.229 0.000 0.627 177 A CB -0.484 18.369 19.000 -0.244 0.000 0.818 177 A HN 0.458 nan 8.150 nan 0.000 0.445 178 K N -2.121 118.055 120.400 -0.374 0.000 2.432 178 K HA -0.042 4.278 4.320 -0.000 0.000 0.196 178 K C 1.523 178.034 176.600 -0.148 0.000 1.038 178 K CA 0.831 56.867 56.287 -0.419 0.000 0.986 178 K CB -0.114 32.178 32.500 -0.347 0.000 0.782 178 K HN 0.639 nan 8.250 nan 0.000 0.485 179 Y N 1.648 121.834 120.300 -0.190 0.000 2.490 179 Y HA -0.068 4.482 4.550 -0.000 0.000 0.285 179 Y C 1.417 177.261 175.900 -0.093 0.000 1.117 179 Y CA 0.850 58.881 58.100 -0.115 0.000 1.262 179 Y CB 0.456 38.860 38.460 -0.093 0.000 1.043 179 Y HN -0.076 nan 8.280 nan 0.000 0.553 180 T N -2.296 112.166 114.554 -0.152 0.000 3.256 180 T HA 0.575 4.924 4.350 -0.000 0.000 0.249 180 T C 0.737 175.345 174.700 -0.154 0.000 0.975 180 T CA -0.138 61.852 62.100 -0.183 0.000 1.011 180 T CB -0.421 68.381 68.868 -0.110 0.000 1.127 180 T HN 0.471 nan 8.240 nan 0.000 0.543 181 A N 0.730 123.480 122.820 -0.117 0.000 2.799 181 A HA -0.243 4.077 4.320 -0.000 0.000 0.287 181 A C 0.855 178.552 177.584 0.187 0.000 1.484 181 A CA 1.155 53.207 52.037 0.024 0.000 0.813 181 A CB -2.792 16.180 19.000 -0.048 0.000 1.009 181 A HN 1.273 nan 8.150 nan 0.000 0.545 182 Y N -2.951 117.292 120.300 -0.095 0.000 4.943 182 Y HA -0.284 4.266 4.550 -0.000 0.000 0.258 182 Y C 1.198 177.057 175.900 -0.069 0.000 0.930 182 Y CA 1.726 59.782 58.100 -0.073 0.000 1.902 182 Y CB -2.290 36.131 38.460 -0.065 0.000 1.386 182 Y HN 1.592 nan 8.280 nan 0.000 0.558 183 S N 0.009 115.710 115.700 0.001 0.000 2.634 183 S HA 0.692 5.162 4.470 -0.000 0.000 0.261 183 S C 1.175 175.759 174.600 -0.026 0.000 1.271 183 S CA -0.253 57.933 58.200 -0.024 0.000 0.985 183 S CB 1.827 64.957 63.200 -0.117 0.000 0.968 183 S HN 0.731 nan 8.310 nan 0.000 0.568 184 A N 0.243 123.066 122.820 0.005 0.000 2.460 184 A HA 0.413 4.733 4.320 -0.000 0.000 0.258 184 A C 0.440 178.036 177.584 0.020 0.000 1.300 184 A CA -0.535 51.504 52.037 0.004 0.000 0.913 184 A CB -0.751 18.264 19.000 0.026 0.000 1.031 184 A HN 0.741 nan 8.150 nan 0.000 0.512 185 L N 1.215 122.461 121.223 0.039 0.000 2.477 185 L HA 0.029 4.369 4.340 -0.000 0.000 0.272 185 L C 1.140 178.087 176.870 0.128 0.000 1.157 185 L CA -0.107 54.820 54.840 0.145 0.000 0.889 185 L CB 0.185 42.325 42.059 0.135 0.000 1.158 185 L HN 0.411 nan 8.230 nan 0.000 0.473 186 N N 3.429 122.161 118.700 0.052 0.000 2.843 186 N HA 0.065 4.805 4.740 -0.000 0.000 0.284 186 N C -1.344 173.832 175.510 -0.556 0.000 1.274 186 N CA -0.048 52.850 53.050 -0.254 0.000 1.045 186 N CB 0.071 38.342 38.487 -0.359 0.000 1.370 186 N HN 0.381 nan 8.380 nan 0.000 0.525 187 Y N -0.993 119.311 120.300 0.006 0.000 2.553 187 Y HA 0.255 4.805 4.550 -0.000 0.000 0.347 187 Y C -0.483 175.460 175.900 0.071 0.000 1.019 187 Y CA -1.447 56.681 58.100 0.047 0.000 1.032 187 Y CB 1.258 39.767 38.460 0.081 0.000 1.284 187 Y HN -0.025 nan 8.280 nan 0.000 0.466 188 D N 3.245 123.776 120.400 0.218 0.000 2.441 188 D HA 0.332 4.972 4.640 -0.000 0.000 0.231 188 D C -2.109 174.338 176.300 0.246 0.000 1.073 188 D CA -2.720 51.399 54.000 0.198 0.000 0.850 188 D CB 1.757 42.619 40.800 0.104 0.000 1.062 188 D HN 0.136 nan 8.370 nan 0.000 0.524 189 P HA -0.070 nan 4.420 nan 0.000 0.233 189 P C 1.311 178.819 177.300 0.348 0.000 1.167 189 P CA 0.216 63.573 63.100 0.428 0.000 0.770 189 P CB 0.095 32.038 31.700 0.404 0.000 0.837 190 F N 2.457 122.534 119.950 0.212 0.000 2.074 190 F HA -0.143 4.384 4.527 -0.000 0.000 0.293 190 F C 2.179 177.986 175.800 0.010 0.000 1.116 190 F CA 2.434 60.495 58.000 0.101 0.000 1.212 190 F CB -1.177 37.796 39.000 -0.044 0.000 0.998 190 F HN -0.089 nan 8.300 nan 0.000 0.471 191 T N -1.573 112.872 114.554 -0.183 0.000 2.995 191 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 191 T C 1.932 176.459 174.700 -0.288 0.000 1.091 191 T CA 1.425 63.363 62.100 -0.270 0.000 1.128 191 T CB -0.491 68.356 68.868 -0.035 0.000 0.891 191 T HN 0.360 nan 8.240 nan 0.000 0.492 192 M N -0.575 118.859 119.600 -0.276 0.000 2.236 192 M HA 0.254 4.734 4.480 -0.000 0.000 0.266 192 M C 1.250 177.062 176.300 -0.813 0.000 1.070 192 M CA 1.481 56.465 55.300 -0.526 0.000 1.137 192 M CB 0.018 32.273 32.600 -0.576 0.000 1.378 192 M HN 0.233 nan 8.290 nan 0.000 0.426 193 F N -1.652 118.218 119.950 -0.133 0.000 2.619 193 F HA 0.225 4.752 4.527 -0.000 0.000 0.281 193 F C 1.632 177.309 175.800 -0.205 0.000 1.065 193 F CA 0.335 58.255 58.000 -0.134 0.000 1.304 193 F CB 0.085 39.037 39.000 -0.080 0.000 1.059 193 F HN -0.127 nan 8.300 nan 0.000 0.648 194 L N -0.854 120.260 121.223 -0.182 0.000 2.408 194 L HA 0.254 4.594 4.340 -0.000 0.000 0.215 194 L C 2.379 178.998 176.870 -0.418 0.000 1.081 194 L CA 0.744 55.440 54.840 -0.239 0.000 0.840 194 L CB -0.539 41.464 42.059 -0.092 0.000 1.002 194 L HN 0.057 nan 8.230 nan 0.000 0.468 195 A N 1.029 123.411 122.820 -0.730 0.000 2.070 195 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 195 A C 0.700 178.131 177.584 -0.256 0.000 1.159 195 A CA 1.737 53.442 52.037 -0.553 0.000 0.656 195 A CB -0.604 18.041 19.000 -0.591 0.000 0.800 195 A HN 0.711 nan 8.150 nan 0.000 0.453 196 N N -2.612 115.954 118.700 -0.222 0.000 3.387 196 N HA 0.230 4.970 4.740 -0.000 0.000 0.294 196 N C -1.237 174.204 175.510 -0.116 0.000 1.519 196 N CA -0.038 52.930 53.050 -0.136 0.000 0.875 196 N CB -0.009 38.406 38.487 -0.120 0.000 1.657 196 N HN -0.070 nan 8.380 nan 0.000 0.527 197 D N -1.490 118.862 120.400 -0.080 0.000 2.525 197 D HA 0.230 4.870 4.640 -0.000 0.000 0.229 197 D C 0.229 176.499 176.300 -0.049 0.000 1.202 197 D CA -0.181 53.783 54.000 -0.061 0.000 0.828 197 D CB 0.195 40.969 40.800 -0.043 0.000 1.008 197 D HN 0.576 nan 8.370 nan 0.000 0.493 198 K N 0.043 120.400 120.400 -0.072 0.000 2.103 198 K HA 0.066 4.386 4.320 -0.000 0.000 0.204 198 K C 0.846 177.414 176.600 -0.053 0.000 1.052 198 K CA 0.615 56.863 56.287 -0.064 0.000 0.945 198 K CB 0.303 32.751 32.500 -0.086 0.000 0.722 198 K HN 0.021 nan 8.250 nan 0.000 0.443 199 R N 0.615 121.070 120.500 -0.076 0.000 2.573 199 R HA 0.163 4.503 4.340 -0.000 0.000 0.272 199 R C -0.473 175.911 176.300 0.140 0.000 1.009 199 R CA -0.587 55.503 56.100 -0.018 0.000 1.059 199 R CB 1.085 31.250 30.300 -0.224 0.000 1.112 199 R HN -0.135 nan 8.270 nan 0.000 0.517 200 Q N 1.221 121.134 119.800 0.188 0.000 2.325 200 Q HA 0.194 4.534 4.340 -0.000 0.000 0.262 200 Q C -0.119 176.022 176.000 0.235 0.000 0.968 200 Q CA -0.142 55.762 55.803 0.167 0.000 0.877 200 Q CB 1.873 30.675 28.738 0.107 0.000 1.253 200 Q HN 0.517 nan 8.270 nan 0.000 0.448 201 V N 3.670 123.651 119.914 0.111 0.000 2.548 201 V HA -0.008 4.112 4.120 -0.000 0.000 0.249 201 V C 0.695 176.756 176.094 -0.055 0.000 1.055 201 V CA 1.169 63.397 62.300 -0.121 0.000 1.065 201 V CB -0.370 31.305 31.823 -0.247 0.000 0.681 201 V HN 0.629 nan 8.190 nan 0.000 0.462 202 R N 0.308 120.833 120.500 0.042 0.000 2.389 202 R HA 0.272 4.612 4.340 -0.000 0.000 0.295 202 R C 0.575 176.902 176.300 0.046 0.000 1.075 202 R CA 0.289 56.425 56.100 0.059 0.000 1.005 202 R CB 1.157 31.527 30.300 0.117 0.000 0.987 202 R HN 0.310 nan 8.270 nan 0.000 0.452 203 V N -0.587 119.340 119.914 0.021 0.000 3.485 203 V HA 0.171 4.291 4.120 -0.000 0.000 0.280 203 V C 0.376 176.475 176.094 0.008 0.000 1.495 203 V CA -0.347 61.961 62.300 0.013 0.000 1.018 203 V CB 0.721 32.536 31.823 -0.013 0.000 0.818 203 V HN 0.277 nan 8.190 nan 0.000 0.436 204 V N 3.078 123.001 119.914 0.014 0.000 2.509 204 V HA 0.449 4.569 4.120 -0.000 0.000 0.284 204 V C -1.897 174.213 176.094 0.027 0.000 1.047 204 V CA -1.264 61.043 62.300 0.013 0.000 0.952 204 V CB 0.855 32.690 31.823 0.021 0.000 0.988 204 V HN 0.356 nan 8.190 nan 0.000 0.469 205 P HA 0.198 nan 4.420 nan 0.000 0.269 205 P C -0.102 177.214 177.300 0.026 0.000 1.215 205 P CA -0.213 62.900 63.100 0.021 0.000 0.780 205 P CB 0.397 32.104 31.700 0.012 0.000 0.898 206 Q N -0.007 119.810 119.800 0.028 0.000 2.157 206 Q HA 0.158 4.498 4.340 -0.000 0.000 0.229 206 Q C -0.209 175.803 176.000 0.021 0.000 0.827 206 Q CA 0.184 56.005 55.803 0.031 0.000 1.055 206 Q CB 0.561 29.324 28.738 0.042 0.000 1.157 206 Q HN 0.610 nan 8.270 nan 0.000 0.482 207 T N -4.455 110.108 114.554 0.015 0.000 2.900 207 T HA 0.640 4.990 4.350 -0.000 0.000 0.295 207 T C 0.923 175.626 174.700 0.005 0.000 1.044 207 T CA -0.221 61.884 62.100 0.009 0.000 0.995 207 T CB 1.977 70.850 68.868 0.009 0.000 1.072 207 T HN -0.030 nan 8.240 nan 0.000 0.473 208 A N 2.321 125.142 122.820 0.002 0.000 1.902 208 A HA 0.259 4.579 4.320 -0.000 0.000 0.217 208 A C 0.930 178.513 177.584 -0.002 0.000 1.181 208 A CA 0.820 52.856 52.037 -0.002 0.000 0.623 208 A CB -0.727 18.271 19.000 -0.004 0.000 0.818 208 A HN 0.793 nan 8.150 nan 0.000 0.443 209 L N -0.783 120.440 121.223 0.000 0.000 2.334 209 L HA 0.407 4.747 4.340 -0.000 0.000 0.272 209 L C -2.604 174.267 176.870 0.002 0.000 1.020 209 L CA -2.383 52.457 54.840 0.000 0.000 0.812 209 L CB 1.101 43.161 42.059 0.000 0.000 1.264 209 L HN -0.066 nan 8.230 nan 0.000 0.439 210 P HA 0.124 nan 4.420 nan 0.000 0.276 210 P C -0.575 176.728 177.300 0.005 0.000 1.264 210 P CA -0.437 62.666 63.100 0.005 0.000 0.769 210 P CB 0.574 32.276 31.700 0.004 0.000 0.840 211 L N 5.699 126.927 121.223 0.007 0.000 2.499 211 L HA 0.044 4.384 4.340 -0.000 0.000 0.273 211 L C -0.283 176.592 176.870 0.008 0.000 1.195 211 L CA 0.215 55.059 54.840 0.007 0.000 0.882 211 L CB 0.385 42.449 42.059 0.009 0.000 1.133 211 L HN 0.098 nan 8.230 nan 0.000 0.483 212 V N 6.439 126.357 119.914 0.007 0.000 2.508 212 V HA 0.461 4.581 4.120 -0.000 0.000 0.281 212 V C 1.194 177.293 176.094 0.007 0.000 1.041 212 V CA 0.954 63.258 62.300 0.007 0.000 1.016 212 V CB 0.300 32.127 31.823 0.005 0.000 0.984 212 V HN 1.094 nan 8.190 nan 0.000 0.478 213 G N 3.861 112.666 108.800 0.008 0.000 2.213 213 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.226 213 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.226 213 G C 0.430 175.336 174.900 0.010 0.000 0.992 213 G CA 0.444 45.549 45.100 0.009 0.000 0.632 213 G HN 1.554 nan 8.290 nan 0.000 0.511 214 V N -2.654 117.266 119.914 0.011 0.000 3.346 214 V HA 0.662 4.782 4.120 -0.000 0.000 0.309 214 V C 1.067 177.169 176.094 0.014 0.000 1.457 214 V CA 1.135 63.443 62.300 0.013 0.000 1.069 214 V CB 0.685 32.517 31.823 0.015 0.000 0.944 214 V HN 0.379 nan 8.190 nan 0.000 0.449 215 S N 0.993 116.700 115.700 0.012 0.000 2.749 215 S HA 0.504 4.974 4.470 -0.000 0.000 0.246 215 S C 0.190 174.797 174.600 0.011 0.000 1.023 215 S CA -0.496 57.711 58.200 0.011 0.000 1.012 215 S CB 0.282 63.487 63.200 0.009 0.000 0.942 215 S HN 0.524 nan 8.310 nan 0.000 0.531 216 R N 0.616 121.123 120.500 0.012 0.000 2.698 216 R HA 0.599 4.939 4.340 -0.000 0.000 0.275 216 R C 0.627 176.936 176.300 0.014 0.000 1.001 216 R CA -0.018 56.090 56.100 0.012 0.000 0.896 216 R CB 0.987 31.294 30.300 0.010 0.000 1.218 216 R HN 0.296 nan 8.270 nan 0.000 0.462 217 G N 2.061 110.870 108.800 0.015 0.000 2.578 217 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.284 217 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.284 217 G C 0.444 175.354 174.900 0.017 0.000 1.283 217 G CA 0.559 45.669 45.100 0.015 0.000 0.944 217 G HN 0.644 nan 8.290 nan 0.000 0.558 218 K N 0.995 121.405 120.400 0.016 0.000 2.585 218 K HA -0.028 4.292 4.320 -0.000 0.000 0.194 218 K C 2.200 178.810 176.600 0.017 0.000 1.037 218 K CA 1.372 57.669 56.287 0.017 0.000 0.964 218 K CB -0.097 32.411 32.500 0.014 0.000 0.787 218 K HN 0.656 nan 8.250 nan 0.000 0.488 219 E N 0.728 120.938 120.200 0.016 0.000 2.204 219 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 219 E C 0.328 176.939 176.600 0.019 0.000 0.989 219 E CA 0.552 56.962 56.400 0.016 0.000 0.824 219 E CB 0.077 29.786 29.700 0.014 0.000 0.756 219 E HN 0.225 nan 8.360 nan 0.000 0.477 220 R N 1.538 122.051 120.500 0.021 0.000 2.441 220 R HA 0.272 4.612 4.340 -0.000 0.000 0.284 220 R C -0.002 176.316 176.300 0.029 0.000 1.070 220 R CA -0.336 55.779 56.100 0.024 0.000 1.047 220 R CB 0.789 31.104 30.300 0.024 0.000 1.016 220 R HN -0.025 nan 8.270 nan 0.000 0.477 221 R N 2.924 123.443 120.500 0.031 0.000 2.491 221 R HA 0.136 4.476 4.340 -0.000 0.000 0.283 221 R C -1.836 174.491 176.300 0.046 0.000 1.072 221 R CA -1.305 54.819 56.100 0.039 0.000 1.048 221 R CB 0.093 30.418 30.300 0.041 0.000 0.983 221 R HN 0.424 nan 8.270 nan 0.000 0.450 222 P HA -0.026 nan 4.420 nan 0.000 0.274 222 P C 0.301 177.656 177.300 0.092 0.000 1.231 222 P CA -0.397 62.749 63.100 0.076 0.000 0.790 222 P CB 0.704 32.457 31.700 0.087 0.000 0.951 223 L N 2.612 123.902 121.223 0.112 0.000 2.265 223 L HA -0.169 4.171 4.340 -0.000 0.000 0.215 223 L C 2.263 179.260 176.870 0.211 0.000 1.117 223 L CA 2.206 57.113 54.840 0.112 0.000 0.782 223 L CB -1.354 40.775 42.059 0.116 0.000 0.914 223 L HN 0.471 nan 8.230 nan 0.000 0.441 224 S N -1.902 113.969 115.700 0.285 0.000 2.440 224 S HA -0.190 4.279 4.470 -0.000 0.000 0.238 224 S C 1.618 176.248 174.600 0.050 0.000 1.010 224 S CA 1.149 59.535 58.200 0.311 0.000 0.972 224 S CB -0.691 62.694 63.200 0.309 0.000 0.774 224 S HN 0.482 nan 8.310 nan 0.000 0.501 225 D N 2.463 122.906 120.400 0.072 0.000 2.178 225 D HA 0.083 4.723 4.640 -0.000 0.000 0.201 225 D C 2.198 178.505 176.300 0.011 0.000 0.980 225 D CA 1.338 55.368 54.000 0.049 0.000 0.842 225 D CB -0.602 40.243 40.800 0.075 0.000 0.948 225 D HN 0.559 nan 8.370 nan 0.000 0.472 226 A N -0.184 122.625 122.820 -0.018 0.000 1.898 226 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 226 A C 1.891 179.430 177.584 -0.075 0.000 1.181 226 A CA 1.014 52.995 52.037 -0.092 0.000 0.620 226 A CB -1.015 17.879 19.000 -0.176 0.000 0.819 226 A HN 0.285 nan 8.150 nan 0.000 0.442 227 Y N 0.007 120.204 120.300 -0.172 0.000 2.224 227 Y HA -0.084 4.466 4.550 -0.000 0.000 0.289 227 Y C 2.860 178.555 175.900 -0.342 0.000 1.146 227 Y CA 0.877 58.849 58.100 -0.214 0.000 1.182 227 Y CB -0.484 37.765 38.460 -0.352 0.000 0.983 227 Y HN 0.330 nan 8.280 nan 0.000 0.524 228 A N -0.332 122.302 122.820 -0.310 0.000 1.855 228 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 228 A C 2.291 179.926 177.584 0.084 0.000 1.191 228 A CA 2.165 54.164 52.037 -0.063 0.000 0.613 228 A CB -1.269 17.812 19.000 0.135 0.000 0.829 228 A HN 0.375 nan 8.150 nan 0.000 0.442 229 T N -0.471 114.071 114.554 -0.021 0.000 2.720 229 T HA -0.144 4.205 4.350 -0.000 0.000 0.268 229 T C 1.624 176.268 174.700 -0.092 0.000 1.037 229 T CA 1.603 63.579 62.100 -0.207 0.000 1.144 229 T CB -0.393 68.366 68.868 -0.181 0.000 0.864 229 T HN 0.413 nan 8.240 nan 0.000 0.444 230 F N 2.410 122.243 119.950 -0.196 0.000 2.102 230 F HA -0.009 4.518 4.527 -0.000 0.000 0.298 230 F C 2.493 178.226 175.800 -0.112 0.000 1.105 230 F CA 0.751 58.638 58.000 -0.187 0.000 1.239 230 F CB -1.258 37.649 39.000 -0.155 0.000 0.991 230 F HN 0.168 nan 8.300 nan 0.000 0.474 231 A N 0.501 123.252 122.820 -0.116 0.000 1.883 231 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 231 A C 2.194 179.728 177.584 -0.085 0.000 1.186 231 A CA 1.779 53.732 52.037 -0.140 0.000 0.624 231 A CB -1.435 17.592 19.000 0.045 0.000 0.822 231 A HN 0.485 nan 8.150 nan 0.000 0.444 232 L N -0.938 120.266 121.223 -0.031 0.000 2.127 232 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 232 L C 2.260 179.065 176.870 -0.109 0.000 1.089 232 L CA 2.088 56.894 54.840 -0.057 0.000 0.757 232 L CB -0.358 41.563 42.059 -0.231 0.000 0.899 232 L HN 0.356 nan 8.230 nan 0.000 0.434 233 M N -1.884 117.649 119.600 -0.113 0.000 2.334 233 M HA -0.060 4.420 4.480 -0.000 0.000 0.266 233 M C 2.127 178.371 176.300 -0.094 0.000 1.082 233 M CA 0.950 56.204 55.300 -0.077 0.000 1.141 233 M CB -0.615 31.960 32.600 -0.041 0.000 1.380 233 M HN 0.301 nan 8.290 nan 0.000 0.440 234 M N -0.248 119.245 119.600 -0.178 0.000 2.080 234 M HA -0.160 4.320 4.480 -0.000 0.000 0.260 234 M C 2.432 178.616 176.300 -0.194 0.000 1.068 234 M CA 1.538 56.711 55.300 -0.213 0.000 1.109 234 M CB -1.543 30.852 32.600 -0.341 0.000 1.342 234 M HN 0.265 nan 8.290 nan 0.000 0.405 235 S N 0.540 116.105 115.700 -0.225 0.000 2.348 235 S HA -0.079 4.391 4.470 -0.000 0.000 0.221 235 S C 1.975 176.428 174.600 -0.246 0.000 1.033 235 S CA 1.031 59.041 58.200 -0.317 0.000 1.010 235 S CB -0.183 62.807 63.200 -0.349 0.000 0.891 235 S HN 0.387 nan 8.310 nan 0.000 0.442 236 I N 1.012 121.484 120.570 -0.164 0.000 2.163 236 I HA -0.194 3.975 4.170 -0.000 0.000 0.243 236 I C 2.588 178.624 176.117 -0.134 0.000 1.085 236 I CA 1.311 62.531 61.300 -0.133 0.000 1.347 236 I CB -0.533 37.418 38.000 -0.082 0.000 1.044 236 I HN 0.307 nan 8.210 nan 0.000 0.408 237 S N 0.236 115.873 115.700 -0.105 0.000 2.353 237 S HA -0.269 4.201 4.470 -0.000 0.000 0.222 237 S C 1.693 176.214 174.600 -0.131 0.000 1.035 237 S CA 1.950 60.095 58.200 -0.092 0.000 1.025 237 S CB -0.388 62.782 63.200 -0.050 0.000 0.902 237 S HN 0.473 nan 8.310 nan 0.000 0.440 238 D N 0.706 121.020 120.400 -0.142 0.000 2.219 238 D HA -0.002 4.638 4.640 -0.000 0.000 0.205 238 D C 1.929 178.123 176.300 -0.178 0.000 0.970 238 D CA 0.820 54.732 54.000 -0.145 0.000 0.851 238 D CB -0.162 40.552 40.800 -0.143 0.000 0.943 238 D HN 0.205 nan 8.370 nan 0.000 0.488 239 S N -0.796 114.781 115.700 -0.206 0.000 2.402 239 S HA 0.012 4.482 4.470 -0.000 0.000 0.229 239 S C 1.583 176.060 174.600 -0.205 0.000 1.021 239 S CA 0.508 58.577 58.200 -0.218 0.000 0.974 239 S CB 0.040 63.113 63.200 -0.211 0.000 0.800 239 S HN 0.359 nan 8.310 nan 0.000 0.484 240 L N 0.439 121.534 121.223 -0.214 0.000 2.728 240 L HA 0.263 4.603 4.340 -0.000 0.000 0.238 240 L C 1.277 178.012 176.870 -0.224 0.000 1.143 240 L CA 0.128 54.829 54.840 -0.232 0.000 0.937 240 L CB -0.583 41.308 42.059 -0.280 0.000 1.225 240 L HN 0.419 nan 8.230 nan 0.000 0.507 241 G N 1.605 110.294 108.800 -0.186 0.000 2.356 241 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.296 241 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.296 241 G C 0.193 174.978 174.900 -0.193 0.000 1.022 241 G CA 1.015 46.019 45.100 -0.160 0.000 0.961 241 G HN 0.377 nan 8.290 nan 0.000 0.510 242 T N -1.134 113.295 114.554 -0.209 0.000 2.669 242 T HA 0.678 5.028 4.350 -0.000 0.000 0.283 242 T C -0.083 174.556 174.700 -0.101 0.000 1.019 242 T CA 0.159 62.118 62.100 -0.236 0.000 1.039 242 T CB 1.144 69.696 68.868 -0.528 0.000 1.374 242 T HN 0.946 nan 8.240 nan 0.000 0.523 243 N N -1.136 117.546 118.700 -0.030 0.000 2.469 243 N HA 0.348 5.088 4.740 -0.000 0.000 0.286 243 N C 1.142 176.737 175.510 0.141 0.000 1.275 243 N CA -0.565 52.516 53.050 0.053 0.000 0.790 243 N CB 0.338 38.861 38.487 0.061 0.000 1.446 243 N HN 0.565 nan 8.380 nan 0.000 0.501 244 C N -1.020 118.381 119.300 0.168 0.000 2.396 244 C HA -0.176 4.284 4.460 -0.000 0.000 0.277 244 C C 2.390 177.554 174.990 0.290 0.000 1.231 244 C CA 1.511 60.683 59.018 0.257 0.000 1.775 244 C CB -1.853 26.057 27.740 0.282 0.000 2.036 244 C HN 0.941 nan 8.230 nan 0.000 0.484 245 T N -1.922 112.765 114.554 0.222 0.000 3.160 245 T HA -0.052 4.298 4.350 -0.000 0.000 0.257 245 T C 1.250 176.068 174.700 0.197 0.000 1.147 245 T CA 0.408 62.616 62.100 0.180 0.000 1.064 245 T CB -0.660 68.281 68.868 0.121 0.000 0.949 245 T HN 0.452 nan 8.240 nan 0.000 0.526 246 F N 0.765 120.746 119.950 0.053 0.000 2.293 246 F HA 0.098 4.625 4.527 -0.000 0.000 0.300 246 F C 1.928 177.732 175.800 0.006 0.000 1.086 246 F CA 0.008 58.024 58.000 0.027 0.000 1.375 246 F CB -0.223 38.789 39.000 0.020 0.000 1.045 246 F HN 0.327 nan 8.300 nan 0.000 0.516 247 C N -1.871 117.465 119.300 0.061 0.000 3.095 247 C HA 0.268 4.728 4.460 -0.000 0.000 0.472 247 C C 0.310 175.146 174.990 -0.257 0.000 1.348 247 C CA -0.351 58.566 59.018 -0.169 0.000 2.206 247 C CB -0.499 27.135 27.740 -0.178 0.000 3.088 247 C HN 0.169 nan 8.230 nan 0.000 0.599 248 H N 1.035 120.100 119.070 -0.008 0.000 2.679 248 H HA 0.295 4.851 4.556 -0.000 0.000 0.367 248 H C -0.939 174.351 175.328 -0.064 0.000 1.162 248 H CA -0.177 55.850 56.048 -0.036 0.000 1.181 248 H CB 1.214 31.064 29.762 0.147 0.000 1.693 248 H HN 0.097 nan 8.280 nan 0.000 0.538 249 N N 1.016 119.719 118.700 0.005 0.000 2.439 249 N HA 0.117 4.857 4.740 -0.000 0.000 0.249 249 N C 0.563 175.918 175.510 -0.257 0.000 1.003 249 N CA -0.209 52.792 53.050 -0.081 0.000 0.942 249 N CB 1.147 39.590 38.487 -0.073 0.000 1.115 249 N HN 0.696 nan 8.380 nan 0.000 0.505 250 A N 3.577 126.177 122.820 -0.366 0.000 2.178 250 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 250 A C 1.864 179.005 177.584 -0.739 0.000 1.157 250 A CA 1.134 52.639 52.037 -0.888 0.000 0.689 250 A CB -0.557 18.097 19.000 -0.577 0.000 0.787 250 A HN 0.881 nan 8.150 nan 0.000 0.465 251 Q N -0.593 118.977 119.800 -0.383 0.000 2.133 251 Q HA -0.186 4.154 4.340 -0.000 0.000 0.208 251 Q C 0.376 176.205 176.000 -0.284 0.000 0.991 251 Q CA 1.749 57.393 55.803 -0.265 0.000 0.867 251 Q CB -0.070 28.573 28.738 -0.158 0.000 0.911 251 Q HN 0.493 nan 8.270 nan 0.000 0.417 252 T N -0.994 113.372 114.554 -0.313 0.000 3.262 252 T HA 0.271 4.621 4.350 -0.000 0.000 0.336 252 T C -0.207 174.379 174.700 -0.189 0.000 0.911 252 T CA -0.600 61.370 62.100 -0.217 0.000 1.154 252 T CB -0.209 68.594 68.868 -0.108 0.000 1.007 252 T HN 0.166 nan 8.240 nan 0.000 0.488 253 F N 2.345 122.205 119.950 -0.149 0.000 2.202 253 F HA -0.033 4.494 4.527 -0.000 0.000 0.301 253 F C 2.558 178.285 175.800 -0.121 0.000 1.082 253 F CA 1.566 59.424 58.000 -0.237 0.000 1.313 253 F CB 0.121 38.890 39.000 -0.385 0.000 1.024 253 F HN 0.697 nan 8.300 nan 0.000 0.495 254 E N -0.299 119.954 120.200 0.089 0.000 2.299 254 E HA -0.018 4.332 4.350 -0.000 0.000 0.193 254 E C 0.568 177.197 176.600 0.048 0.000 0.998 254 E CA 0.450 56.895 56.400 0.075 0.000 0.851 254 E CB -0.439 29.308 29.700 0.077 0.000 0.795 254 E HN 0.227 nan 8.360 nan 0.000 0.492 255 S N 0.517 116.212 115.700 -0.007 0.000 2.632 255 S HA 0.359 4.829 4.470 -0.000 0.000 0.271 255 S C -0.561 173.972 174.600 -0.111 0.000 1.260 255 S CA -0.765 57.450 58.200 0.025 0.000 1.010 255 S CB 0.568 63.778 63.200 0.016 0.000 0.965 255 S HN 0.270 nan 8.310 nan 0.000 0.534 256 W N 0.110 121.410 121.300 0.000 0.000 2.429 256 W HA 0.622 5.281 4.660 -0.000 0.000 0.625 256 W C 1.353 177.856 176.519 -0.027 0.000 1.384 256 W CA 0.591 57.924 57.345 -0.020 0.000 0.963 256 W CB -0.874 28.557 29.460 -0.049 0.000 3.353 256 W HN 0.969 nan 8.180 nan 0.000 0.742 257 G N 0.731 109.692 108.800 0.268 0.000 2.596 257 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.304 257 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.304 257 G C 1.019 175.961 174.900 0.071 0.000 1.189 257 G CA 0.991 46.164 45.100 0.122 0.000 0.986 257 G HN 0.418 nan 8.290 nan 0.000 0.548 258 K N 0.711 121.129 120.400 0.029 0.000 2.366 258 K HA 0.048 4.368 4.320 -0.000 0.000 0.198 258 K C 2.001 178.593 176.600 -0.014 0.000 1.044 258 K CA 0.980 57.267 56.287 0.000 0.000 0.973 258 K CB -0.068 32.418 32.500 -0.023 0.000 0.767 258 K HN 0.263 nan 8.250 nan 0.000 0.475 259 K N 0.111 120.500 120.400 -0.019 0.000 2.444 259 K HA 0.129 4.449 4.320 -0.000 0.000 0.193 259 K C 0.224 176.767 176.600 -0.095 0.000 1.024 259 K CA 0.232 56.487 56.287 -0.054 0.000 1.077 259 K CB 0.911 33.376 32.500 -0.059 0.000 0.833 259 K HN -0.135 nan 8.250 nan 0.000 0.517 260 S N 0.711 116.356 115.700 -0.092 0.000 2.548 260 S HA 0.287 4.757 4.470 -0.000 0.000 0.286 260 S C -0.160 174.388 174.600 -0.088 0.000 1.098 260 S CA -0.811 57.281 58.200 -0.180 0.000 0.930 260 S CB 2.204 65.183 63.200 -0.368 0.000 1.070 260 S HN 0.321 nan 8.310 nan 0.000 0.480 261 T N 0.166 114.639 114.554 -0.134 0.000 2.849 261 T HA 0.370 4.720 4.350 -0.000 0.000 0.284 261 T C -2.060 172.603 174.700 -0.061 0.000 1.004 261 T CA -1.568 60.466 62.100 -0.110 0.000 1.021 261 T CB 0.244 68.993 68.868 -0.198 0.000 1.013 261 T HN 0.183 nan 8.240 nan 0.000 0.527 262 P HA -0.098 nan 4.420 nan 0.000 0.216 262 P C 1.472 178.781 177.300 0.015 0.000 1.150 262 P CA 1.002 64.111 63.100 0.014 0.000 0.843 262 P CB -0.032 31.666 31.700 -0.003 0.000 0.787 263 Q N -1.265 118.463 119.800 -0.120 0.000 2.364 263 Q HA -0.106 4.234 4.340 -0.000 0.000 0.209 263 Q C 2.174 178.180 176.000 0.010 0.000 0.977 263 Q CA 1.071 56.801 55.803 -0.120 0.000 0.885 263 Q CB -0.663 27.767 28.738 -0.514 0.000 0.941 263 Q HN 0.244 nan 8.270 nan 0.000 0.464 264 R N -0.466 120.027 120.500 -0.011 0.000 2.075 264 R HA 0.038 4.378 4.340 -0.000 0.000 0.226 264 R C 1.908 178.427 176.300 0.364 0.000 1.114 264 R CA 0.977 57.089 56.100 0.021 0.000 0.972 264 R CB -0.108 29.999 30.300 -0.322 0.000 0.869 264 R HN 0.285 nan 8.270 nan 0.000 0.437 265 A N 1.269 124.375 122.820 0.476 0.000 1.902 265 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 265 A C 2.095 180.044 177.584 0.608 0.000 1.181 265 A CA 1.343 53.687 52.037 0.512 0.000 0.623 265 A CB -0.498 18.720 19.000 0.363 0.000 0.818 265 A HN 0.311 nan 8.150 nan 0.000 0.443 266 I N -0.162 120.702 120.570 0.490 0.000 2.179 266 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 266 I C 2.967 179.486 176.117 0.670 0.000 1.088 266 I CA 1.148 62.783 61.300 0.558 0.000 1.357 266 I CB -0.434 37.743 38.000 0.295 0.000 1.051 266 I HN 0.340 nan 8.210 nan 0.000 0.409 267 A N 0.029 123.124 122.820 0.459 0.000 1.940 267 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 267 A C 2.109 179.860 177.584 0.279 0.000 1.176 267 A CA 1.574 53.808 52.037 0.328 0.000 0.631 267 A CB -1.245 17.880 19.000 0.207 0.000 0.814 267 A HN 0.670 nan 8.150 nan 0.000 0.446 268 W N -0.568 120.835 121.300 0.172 0.000 2.333 268 W HA -0.229 4.431 4.660 -0.000 0.000 0.316 268 W C 1.910 178.388 176.519 -0.069 0.000 1.215 268 W CA 2.085 59.442 57.345 0.020 0.000 1.278 268 W CB -0.477 28.950 29.460 -0.056 0.000 1.154 268 W HN 0.466 nan 8.180 nan 0.000 0.486 269 W N 0.021 121.615 121.300 0.490 0.000 2.374 269 W HA -0.020 4.640 4.660 -0.000 0.000 0.288 269 W C 2.608 179.089 176.519 -0.065 0.000 1.218 269 W CA 1.515 59.070 57.345 0.349 0.000 1.245 269 W CB -1.122 28.665 29.460 0.546 0.000 1.126 269 W HN 0.000 nan 8.180 nan 0.000 0.545 270 G N 0.604 109.364 108.800 -0.067 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 1.433 176.077 174.900 -0.426 0.000 1.158 270 G CA 1.170 45.839 45.100 -0.719 0.000 0.771 270 G HN 0.225 nan 8.290 nan 0.000 0.545 271 I N -0.115 120.271 120.570 -0.306 0.000 2.208 271 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 271 I C 3.038 178.933 176.117 -0.371 0.000 1.097 271 I CA 0.932 62.048 61.300 -0.308 0.000 1.363 271 I CB -0.096 37.708 38.000 -0.327 0.000 1.051 271 I HN 0.028 nan 8.210 nan 0.000 0.413 272 R N 0.194 120.425 120.500 -0.447 0.000 2.066 272 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 272 R C 2.215 178.150 176.300 -0.608 0.000 1.131 272 R CA 1.346 57.202 56.100 -0.407 0.000 0.955 272 R CB -0.745 29.403 30.300 -0.254 0.000 0.851 272 R HN 0.291 nan 8.270 nan 0.000 0.432 273 M N -0.082 118.893 119.600 -1.042 0.000 2.073 273 M HA -0.220 4.260 4.480 -0.000 0.000 0.258 273 M C 1.791 177.636 176.300 -0.758 0.000 1.070 273 M CA 1.879 56.249 55.300 -1.550 0.000 1.103 273 M CB -0.141 31.746 32.600 -1.188 0.000 1.321 273 M HN 0.020 nan 8.290 nan 0.000 0.405 274 V N 0.509 120.137 119.914 -0.477 0.000 2.332 274 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 274 V C 2.330 178.313 176.094 -0.184 0.000 1.055 274 V CA 2.045 64.188 62.300 -0.262 0.000 1.038 274 V CB -0.780 30.941 31.823 -0.170 0.000 0.651 274 V HN 0.506 nan 8.190 nan 0.000 0.450 275 R N -0.185 120.194 120.500 -0.202 0.000 2.073 275 R HA -0.200 4.140 4.340 -0.000 0.000 0.234 275 R C 2.162 178.418 176.300 -0.073 0.000 1.134 275 R CA 1.934 57.955 56.100 -0.132 0.000 0.952 275 R CB -0.528 29.690 30.300 -0.136 0.000 0.850 275 R HN 0.593 nan 8.270 nan 0.000 0.433 276 D N 0.735 121.083 120.400 -0.086 0.000 2.092 276 D HA -0.155 4.485 4.640 -0.000 0.000 0.193 276 D C 1.878 178.255 176.300 0.128 0.000 0.994 276 D CA 1.287 55.321 54.000 0.056 0.000 0.828 276 D CB -0.078 40.801 40.800 0.132 0.000 0.963 276 D HN 0.092 nan 8.370 nan 0.000 0.450 277 L N 0.046 121.273 121.223 0.007 0.000 2.013 277 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 277 L C 2.320 179.275 176.870 0.141 0.000 1.073 277 L CA 1.266 56.137 54.840 0.051 0.000 0.753 277 L CB -0.710 41.288 42.059 -0.102 0.000 0.890 277 L HN 0.146 nan 8.230 nan 0.000 0.432 278 N N -0.229 118.508 118.700 0.061 0.000 2.106 278 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 278 N C 1.907 177.456 175.510 0.065 0.000 1.029 278 N CA 1.442 54.532 53.050 0.066 0.000 0.848 278 N CB -0.175 38.332 38.487 0.034 0.000 1.007 278 N HN 0.337 nan 8.380 nan 0.000 0.423 279 M N 0.199 119.830 119.600 0.051 0.000 2.288 279 M HA -0.002 4.478 4.480 -0.000 0.000 0.266 279 M C 0.327 176.650 176.300 0.037 0.000 1.072 279 M CA 1.019 56.337 55.300 0.031 0.000 1.132 279 M CB 0.083 32.693 32.600 0.015 0.000 1.386 279 M HN 0.041 nan 8.290 nan 0.000 0.432 280 N N -1.579 117.170 118.700 0.082 0.000 2.184 280 N HA 0.112 4.852 4.740 -0.000 0.000 0.206 280 N C 0.076 175.411 175.510 -0.291 0.000 1.151 280 N CA 0.467 53.480 53.050 -0.062 0.000 0.878 280 N CB 0.584 39.031 38.487 -0.066 0.000 1.014 280 N HN 0.349 nan 8.380 nan 0.000 0.512 281 Y N -0.584 119.738 120.300 0.037 0.000 3.087 281 Y HA 0.320 4.870 4.550 -0.000 0.000 0.227 281 Y C 1.788 177.707 175.900 0.032 0.000 1.015 281 Y CA -0.268 57.856 58.100 0.041 0.000 1.399 281 Y CB 0.330 38.818 38.460 0.047 0.000 1.483 281 Y HN -0.202 nan 8.280 nan 0.000 0.420 282 L N -0.156 121.194 121.223 0.211 0.000 2.072 282 L HA -0.049 4.291 4.340 -0.000 0.000 0.205 282 L C 2.500 179.410 176.870 0.067 0.000 1.079 282 L CA 1.372 56.280 54.840 0.114 0.000 0.752 282 L CB -0.604 41.501 42.059 0.076 0.000 0.906 282 L HN 0.285 nan 8.230 nan 0.000 0.436 283 A N 0.357 123.213 122.820 0.059 0.000 1.930 283 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 283 A C -0.114 177.485 177.584 0.025 0.000 1.175 283 A CA 1.114 53.172 52.037 0.034 0.000 0.627 283 A CB -1.629 17.388 19.000 0.028 0.000 0.815 283 A HN 0.254 nan 8.150 nan 0.000 0.443 284 P HA -0.141 nan 4.420 nan 0.000 0.218 284 P C 1.052 178.366 177.300 0.024 0.000 1.146 284 P CA 0.788 63.896 63.100 0.013 0.000 0.813 284 P CB -0.193 31.504 31.700 -0.005 0.000 0.778 285 L N -0.215 121.032 121.223 0.040 0.000 2.642 285 L HA -0.117 4.223 4.340 -0.000 0.000 0.236 285 L C 1.908 178.793 176.870 0.024 0.000 1.169 285 L CA 0.698 55.566 54.840 0.046 0.000 0.851 285 L CB -1.018 41.082 42.059 0.070 0.000 0.968 285 L HN 0.179 nan 8.230 nan 0.000 0.453 286 N N 1.013 119.721 118.700 0.014 0.000 2.396 286 N HA -0.149 4.591 4.740 -0.000 0.000 0.180 286 N C 1.650 177.158 175.510 -0.004 0.000 1.028 286 N CA 1.242 54.294 53.050 0.003 0.000 0.893 286 N CB -0.174 38.319 38.487 0.009 0.000 0.967 286 N HN 0.236 nan 8.380 nan 0.000 0.440 287 A N 0.214 123.037 122.820 0.005 0.000 2.015 287 A HA 0.024 4.343 4.320 -0.000 0.000 0.219 287 A C 1.896 179.483 177.584 0.005 0.000 1.163 287 A CA 1.403 53.443 52.037 0.005 0.000 0.646 287 A CB -0.307 18.700 19.000 0.012 0.000 0.806 287 A HN 0.425 nan 8.150 nan 0.000 0.448 288 S N -1.370 114.336 115.700 0.010 0.000 2.559 288 S HA 0.440 4.910 4.470 -0.000 0.000 0.226 288 S C 0.177 174.756 174.600 -0.035 0.000 1.000 288 S CA -0.395 57.822 58.200 0.028 0.000 0.948 288 S CB 0.059 63.307 63.200 0.081 0.000 0.870 288 S HN 0.333 nan 8.310 nan 0.000 0.497 289 L N 2.858 124.011 121.223 -0.117 0.000 2.334 289 L HA 0.508 4.848 4.340 -0.000 0.000 0.272 289 L C -2.244 174.417 176.870 -0.349 0.000 1.020 289 L CA -2.549 52.094 54.840 -0.329 0.000 0.812 289 L CB 0.743 42.686 42.059 -0.194 0.000 1.264 289 L HN -0.056 nan 8.230 nan 0.000 0.439 290 P HA -0.014 nan 4.420 nan 0.000 0.268 290 P C 0.088 177.294 177.300 -0.157 0.000 1.208 290 P CA -0.192 62.732 63.100 -0.293 0.000 0.777 290 P CB 0.816 32.341 31.700 -0.292 0.000 0.875 291 A N 2.481 125.247 122.820 -0.089 0.000 2.024 291 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 291 A C 2.094 179.658 177.584 -0.034 0.000 1.164 291 A CA 2.050 54.058 52.037 -0.049 0.000 0.643 291 A CB -1.573 17.407 19.000 -0.034 0.000 0.806 291 A HN 0.648 nan 8.150 nan 0.000 0.451 292 S N -0.583 115.094 115.700 -0.039 0.000 2.469 292 S HA -0.090 4.380 4.470 -0.000 0.000 0.238 292 S C 1.766 176.371 174.600 0.008 0.000 0.998 292 S CA 0.852 59.043 58.200 -0.014 0.000 0.957 292 S CB -0.202 62.997 63.200 -0.002 0.000 0.764 292 S HN 0.488 nan 8.310 nan 0.000 0.514 293 R N 0.817 121.315 120.500 -0.003 0.000 2.200 293 R HA 0.352 4.692 4.340 -0.000 0.000 0.208 293 R C 0.640 177.025 176.300 0.141 0.000 1.033 293 R CA 0.158 56.289 56.100 0.051 0.000 1.000 293 R CB -0.681 29.610 30.300 -0.014 0.000 0.906 293 R HN 0.446 nan 8.270 nan 0.000 0.462 294 L N -0.340 120.942 121.223 0.098 0.000 2.379 294 L HA 0.417 4.757 4.340 -0.000 0.000 0.269 294 L C 1.199 178.174 176.870 0.175 0.000 1.084 294 L CA -0.683 54.254 54.840 0.161 0.000 0.802 294 L CB 1.124 43.221 42.059 0.064 0.000 1.175 294 L HN 0.062 nan 8.230 nan 0.000 0.448 295 G N 0.582 109.569 108.800 0.311 0.000 2.535 295 G HA2 0.198 4.158 3.960 -0.000 0.000 0.282 295 G HA3 0.198 4.158 3.960 -0.000 0.000 0.282 295 G C 0.683 175.575 174.900 -0.012 0.000 1.350 295 G CA -0.500 44.625 45.100 0.041 0.000 1.039 295 G HN 0.677 nan 8.290 nan 0.000 0.509 296 R N -0.957 119.505 120.500 -0.063 0.000 2.237 296 R HA -0.046 4.294 4.340 -0.000 0.000 0.219 296 R C 1.802 178.096 176.300 -0.011 0.000 1.080 296 R CA 0.901 56.972 56.100 -0.048 0.000 0.995 296 R CB 0.078 30.339 30.300 -0.065 0.000 0.875 296 R HN 0.441 nan 8.270 nan 0.000 0.462 297 Q N -1.004 118.810 119.800 0.023 0.000 2.220 297 Q HA 0.191 4.531 4.340 -0.000 0.000 0.205 297 Q C 0.568 176.586 176.000 0.030 0.000 0.865 297 Q CA 0.412 56.229 55.803 0.023 0.000 0.960 297 Q CB 1.368 30.123 28.738 0.029 0.000 1.097 297 Q HN 0.419 nan 8.270 nan 0.000 0.493 298 G N 1.235 110.059 108.800 0.039 0.000 2.147 298 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 298 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 298 G C -0.177 174.754 174.900 0.052 0.000 1.005 298 G CA 0.341 45.463 45.100 0.037 0.000 0.713 298 G HN 0.384 nan 8.290 nan 0.000 0.515 299 E N 0.326 120.579 120.200 0.089 0.000 2.277 299 E HA 0.700 5.050 4.350 -0.000 0.000 0.274 299 E C 0.398 177.036 176.600 0.064 0.000 1.022 299 E CA -0.130 56.316 56.400 0.076 0.000 0.853 299 E CB 1.613 31.369 29.700 0.093 0.000 1.086 299 E HN 0.951 nan 8.360 nan 0.000 0.397 300 A N 3.761 126.583 122.820 0.002 0.000 2.351 300 A HA 0.451 4.771 4.320 -0.000 0.000 0.257 300 A C -2.224 175.235 177.584 -0.209 0.000 1.087 300 A CA -1.429 50.580 52.037 -0.046 0.000 0.798 300 A CB -0.271 18.718 19.000 -0.019 0.000 1.033 300 A HN 0.522 nan 8.150 nan 0.000 0.488 301 P HA 0.235 nan 4.420 nan 0.000 0.268 301 P C -0.585 176.540 177.300 -0.293 0.000 1.204 301 P CA 0.303 63.063 63.100 -0.566 0.000 0.768 301 P CB 0.516 31.951 31.700 -0.442 0.000 0.842 302 Q N 0.821 120.443 119.800 -0.297 0.000 2.633 302 Q HA 0.779 5.118 4.340 -0.000 0.000 0.292 302 Q C -0.837 175.084 176.000 -0.132 0.000 1.089 302 Q CA -1.200 54.540 55.803 -0.105 0.000 0.811 302 Q CB 1.921 30.725 28.738 0.111 0.000 1.472 302 Q HN 0.421 nan 8.270 nan 0.000 0.464 303 A N 0.951 123.773 122.820 0.002 0.000 2.312 303 A HA 0.594 4.914 4.320 -0.000 0.000 0.326 303 A C -1.058 176.594 177.584 0.114 0.000 1.172 303 A CA -0.360 51.675 52.037 -0.003 0.000 0.821 303 A CB 0.456 19.444 19.000 -0.020 0.000 1.166 303 A HN 0.734 nan 8.150 nan 0.000 0.493 304 D N -0.122 120.315 120.400 0.062 0.000 2.808 304 D HA 0.281 4.921 4.640 -0.000 0.000 0.249 304 D C 0.918 177.246 176.300 0.047 0.000 1.151 304 D CA 0.092 54.173 54.000 0.135 0.000 1.089 304 D CB -0.072 40.862 40.800 0.225 0.000 1.295 304 D HN 0.253 nan 8.370 nan 0.000 0.631 305 C N -0.881 118.434 119.300 0.025 0.000 2.457 305 C HA 0.114 4.574 4.460 -0.000 0.000 0.278 305 C C 2.583 177.574 174.990 0.001 0.000 1.309 305 C CA 0.615 59.623 59.018 -0.018 0.000 1.735 305 C CB -1.126 26.546 27.740 -0.113 0.000 1.992 305 C HN 0.568 nan 8.230 nan 0.000 0.493 306 R N 1.048 121.513 120.500 -0.058 0.000 2.091 306 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 306 R C 2.093 178.333 176.300 -0.100 0.000 1.136 306 R CA 1.967 57.982 56.100 -0.142 0.000 0.959 306 R CB -0.525 29.635 30.300 -0.234 0.000 0.856 306 R HN 0.514 nan 8.270 nan 0.000 0.437 307 T N -0.213 114.329 114.554 -0.020 0.000 2.685 307 T HA -0.254 4.096 4.350 -0.000 0.000 0.268 307 T C 1.908 176.588 174.700 -0.032 0.000 1.034 307 T CA 1.630 63.732 62.100 0.003 0.000 1.149 307 T CB -0.340 68.506 68.868 -0.037 0.000 0.860 307 T HN 0.424 nan 8.240 nan 0.000 0.449 308 C N -0.032 119.248 119.300 -0.033 0.000 2.564 308 C HA 0.084 4.544 4.460 -0.000 0.000 0.281 308 C C 2.628 177.549 174.990 -0.116 0.000 1.314 308 C CA -0.118 58.848 59.018 -0.087 0.000 1.706 308 C CB -1.032 26.662 27.740 -0.078 0.000 2.109 308 C HN 0.622 nan 8.230 nan 0.000 0.502 309 H N 0.579 119.582 119.070 -0.112 0.000 2.395 309 H HA -0.053 4.503 4.556 -0.000 0.000 0.299 309 H C 0.665 175.883 175.328 -0.184 0.000 1.070 309 H CA 0.969 56.937 56.048 -0.134 0.000 1.356 309 H CB -0.244 29.447 29.762 -0.118 0.000 1.401 309 H HN 0.596 nan 8.280 nan 0.000 0.524 310 Q N -0.755 118.965 119.800 -0.133 0.000 2.434 310 Q HA -0.225 4.115 4.340 -0.000 0.000 0.299 310 Q C 0.811 176.684 176.000 -0.211 0.000 1.286 310 Q CA 0.367 55.991 55.803 -0.298 0.000 0.872 310 Q CB -1.968 26.694 28.738 -0.127 0.000 1.193 310 Q HN 0.841 nan 8.270 nan 0.000 0.466 311 G N -2.275 106.412 108.800 -0.187 0.000 2.141 311 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.242 311 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.242 311 G C 0.052 174.864 174.900 -0.146 0.000 0.982 311 G CA -0.021 44.987 45.100 -0.154 0.000 0.662 311 G HN 0.421 nan 8.290 nan 0.000 0.527 312 V N 0.817 120.634 119.914 -0.161 0.000 2.604 312 V HA 0.578 4.698 4.120 -0.000 0.000 0.305 312 V C 1.712 177.733 176.094 -0.123 0.000 1.043 312 V CA 0.186 62.312 62.300 -0.288 0.000 0.888 312 V CB 1.522 32.985 31.823 -0.600 0.000 0.995 312 V HN 0.608 nan 8.190 nan 0.000 0.429 313 T N 0.764 115.210 114.554 -0.181 0.000 2.803 313 T HA -0.065 4.285 4.350 -0.000 0.000 0.269 313 T C 0.615 175.429 174.700 0.189 0.000 1.052 313 T CA 1.082 63.149 62.100 -0.054 0.000 1.136 313 T CB -0.057 68.676 68.868 -0.225 0.000 0.864 313 T HN 0.521 nan 8.240 nan 0.000 0.467 314 K N 2.128 122.518 120.400 -0.016 0.000 2.292 314 K HA 0.456 4.776 4.320 -0.000 0.000 0.257 314 K C -3.081 173.361 176.600 -0.263 0.000 0.940 314 K CA -2.743 53.494 56.287 -0.083 0.000 0.811 314 K CB 2.061 34.530 32.500 -0.051 0.000 1.120 314 K HN 0.042 nan 8.250 nan 0.000 0.428 315 P HA 0.051 nan 4.420 nan 0.000 0.268 315 P C -0.299 176.911 177.300 -0.151 0.000 1.204 315 P CA -0.154 62.740 63.100 -0.345 0.000 0.768 315 P CB 0.367 31.821 31.700 -0.411 0.000 0.842 316 L N 2.103 123.290 121.223 -0.059 0.000 3.781 316 L HA -0.257 4.083 4.340 -0.000 0.000 0.426 316 L C -0.082 176.981 176.870 0.321 0.000 1.197 316 L CA 0.255 55.196 54.840 0.168 0.000 0.907 316 L CB -2.288 39.830 42.059 0.099 0.000 1.812 316 L HN 0.432 nan 8.230 nan 0.000 0.956 317 F N -1.160 118.803 119.950 0.021 0.000 3.100 317 F HA -0.195 4.332 4.527 -0.000 0.000 0.283 317 F C 1.628 177.455 175.800 0.045 0.000 0.900 317 F CA 1.760 59.782 58.000 0.036 0.000 1.010 317 F CB -1.880 37.146 39.000 0.044 0.000 1.029 317 F HN 0.474 nan 8.300 nan 0.000 0.637 318 G N -1.564 107.303 108.800 0.112 0.000 2.176 318 G HA2 0.065 4.025 3.960 -0.000 0.000 0.253 318 G HA3 0.065 4.025 3.960 -0.000 0.000 0.253 318 G C 0.438 175.410 174.900 0.119 0.000 0.979 318 G CA -0.013 45.142 45.100 0.091 0.000 0.641 318 G HN 1.636 nan 8.290 nan 0.000 0.530 319 A N -0.225 122.702 122.820 0.178 0.000 2.531 319 A HA 0.659 4.979 4.320 -0.000 0.000 0.236 319 A C 0.748 178.458 177.584 0.210 0.000 1.062 319 A CA 1.461 53.624 52.037 0.210 0.000 0.760 319 A CB 0.662 19.874 19.000 0.352 0.000 0.995 319 A HN 1.735 nan 8.150 nan 0.000 0.501 320 S N 0.429 116.212 115.700 0.139 0.000 2.569 320 S HA 0.677 5.147 4.470 -0.000 0.000 0.280 320 S C 0.009 174.650 174.600 0.069 0.000 1.111 320 S CA -0.835 57.437 58.200 0.120 0.000 0.887 320 S CB 0.960 64.207 63.200 0.078 0.000 1.095 320 S HN 0.626 nan 8.310 nan 0.000 0.476 321 R N 2.851 123.418 120.500 0.113 0.000 2.629 321 R HA 0.206 4.546 4.340 -0.000 0.000 0.408 321 R C 1.129 177.549 176.300 0.200 0.000 1.057 321 R CA -0.136 56.059 56.100 0.158 0.000 1.119 321 R CB -0.539 29.942 30.300 0.301 0.000 1.403 321 R HN 0.670 nan 8.270 nan 0.000 0.576 322 L N 0.967 122.268 121.223 0.128 0.000 2.093 322 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 322 L C 1.921 178.848 176.870 0.095 0.000 1.085 322 L CA 1.764 56.674 54.840 0.117 0.000 0.755 322 L CB 0.050 42.156 42.059 0.079 0.000 0.904 322 L HN -0.047 nan 8.230 nan 0.000 0.435 323 K N -0.404 120.030 120.400 0.057 0.000 2.217 323 K HA -0.099 4.221 4.320 -0.000 0.000 0.202 323 K C 1.568 178.159 176.600 -0.014 0.000 1.051 323 K CA 1.295 57.595 56.287 0.021 0.000 0.952 323 K CB 0.052 32.554 32.500 0.004 0.000 0.736 323 K HN 0.430 nan 8.250 nan 0.000 0.453 324 D N -0.877 119.506 120.400 -0.028 0.000 2.183 324 D HA -0.078 4.561 4.640 -0.000 0.000 0.205 324 D C -0.114 175.954 176.300 -0.387 0.000 0.962 324 D CA 1.083 54.946 54.000 -0.227 0.000 0.849 324 D CB 0.308 40.956 40.800 -0.254 0.000 0.978 324 D HN 0.196 nan 8.370 nan 0.000 0.488 325 Y N 0.396 120.752 120.300 0.094 0.000 2.748 325 Y HA 0.236 4.786 4.550 -0.000 0.000 0.359 325 Y C -1.729 174.228 175.900 0.096 0.000 1.030 325 Y CA -1.739 56.429 58.100 0.114 0.000 1.169 325 Y CB 1.608 40.198 38.460 0.216 0.000 1.127 325 Y HN -0.102 nan 8.280 nan 0.000 0.644 326 P HA -0.117 nan 4.420 nan 0.000 0.223 326 P C 0.526 177.898 177.300 0.121 0.000 1.151 326 P CA 1.120 64.290 63.100 0.116 0.000 0.787 326 P CB 0.535 32.276 31.700 0.070 0.000 0.788 327 E N 0.688 120.973 120.200 0.142 0.000 2.169 327 E HA -0.184 4.166 4.350 -0.000 0.000 0.202 327 E C 1.907 178.582 176.600 0.125 0.000 1.016 327 E CA 1.147 57.626 56.400 0.132 0.000 0.817 327 E CB -1.103 28.683 29.700 0.144 0.000 0.736 327 E HN 0.316 nan 8.360 nan 0.000 0.462 328 L N -0.552 120.759 121.223 0.148 0.000 2.599 328 L HA 0.206 4.546 4.340 -0.000 0.000 0.230 328 L C 0.858 177.787 176.870 0.098 0.000 1.141 328 L CA 0.186 55.100 54.840 0.124 0.000 0.877 328 L CB -0.514 41.633 42.059 0.146 0.000 1.009 328 L HN 0.276 nan 8.230 nan 0.000 0.447 329 G N 0.201 109.058 108.800 0.095 0.000 2.497 329 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.686 329 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.686 329 G C -3.057 171.885 174.900 0.069 0.000 1.288 329 G CA -1.227 43.917 45.100 0.074 0.000 0.899 329 G HN -0.153 nan 8.290 nan 0.000 0.608 330 P HA 0.338 nan 4.420 nan 0.000 0.271 330 P C 0.211 177.534 177.300 0.038 0.000 1.233 330 P CA -0.356 62.766 63.100 0.037 0.000 0.764 330 P CB 0.497 32.210 31.700 0.021 0.000 0.825 331 I N 2.484 123.079 120.570 0.041 0.000 2.372 331 I HA 0.044 4.213 4.170 -0.000 0.000 0.298 331 I C 1.610 177.745 176.117 0.031 0.000 1.137 331 I CA -0.165 61.161 61.300 0.044 0.000 1.314 331 I CB -1.359 36.673 38.000 0.053 0.000 1.444 331 I HN 0.376 nan 8.210 nan 0.000 0.541 332 K N 0.000 120.417 120.400 0.028 0.000 2.780 332 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 332 K CA 0.000 56.299 56.287 0.019 0.000 0.838 332 K CB 0.000 32.512 32.500 0.019 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543