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 2jaj_1_B DATA FIRST_RESID -4 DATA SEQUENCE GPLGMAGLGH PAAFGRATHA VVRALPESLG QHALRSAKXX EVDVARAERQ DATA SEQUENCE HQLYVGVLGS KLGLQVVELP ADESLPDCVF VEDVAVVCEE TALITRPGAP DATA SEQUENCE SRRKEVDMMK EALEKLQLNI VEMKDENATL DGGDVLFTGR EFFVGLSKRT DATA SEQUENCE NQRGAEILAD TFKDYAVSTV PVXXXLHLKS FCSMAGPNLI AIGSSESAQK DATA SEQUENCE ALKIMQQMSD HRYDKLTVPD DIAANCIYLN IPNKGHVLLH RTPEEYPESA DATA SEQUENCE KVYEKLKDHM LIPVSMSELE KVDGLLTCCS VLINKK 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 -4 G C 0.000 174.851 174.900 -0.082 0.000 0.946 -4 G CA 0.000 45.071 45.100 -0.049 0.000 0.502 -3 P HA 0.548 nan 4.420 nan 0.000 0.268 -3 P C -0.783 176.452 177.300 -0.108 0.000 1.204 -3 P CA -0.011 62.965 63.100 -0.207 0.000 0.768 -3 P CB 1.050 32.438 31.700 -0.520 0.000 0.842 -2 L N 1.064 122.242 121.223 -0.075 0.000 2.323 -2 L HA 0.704 5.044 4.340 0.001 0.000 0.265 -2 L C 0.903 177.759 176.870 -0.023 0.000 1.012 -2 L CA -0.320 54.499 54.840 -0.035 0.000 0.820 -2 L CB 1.747 43.791 42.059 -0.025 0.000 1.334 -2 L HN 0.844 nan 8.230 nan 0.000 0.427 -1 G N 0.284 109.081 108.800 -0.006 0.000 2.593 -1 G HA2 -0.109 3.851 3.960 0.001 0.000 0.237 -1 G HA3 -0.109 3.851 3.960 0.001 0.000 0.237 -1 G C 0.168 175.080 174.900 0.020 0.000 1.312 -1 G CA 0.678 45.780 45.100 0.004 0.000 0.896 -1 G HN 0.886 nan 8.290 nan 0.000 0.574 0 M N -1.470 118.146 119.600 0.025 0.000 2.740 0 M HA 0.890 5.371 4.480 0.001 0.000 0.253 0 M C 1.854 178.188 176.300 0.058 0.000 1.341 0 M CA 1.917 57.243 55.300 0.042 0.000 1.176 0 M CB -0.899 31.717 32.600 0.027 0.000 1.310 0 M HN 2.723 nan 8.290 nan 0.000 0.531 1 A N 0.593 123.436 122.820 0.039 0.000 2.346 1 A HA 0.666 4.986 4.320 0.001 0.000 0.255 1 A C 1.242 178.852 177.584 0.044 0.000 1.113 1 A CA 0.510 52.567 52.037 0.033 0.000 0.798 1 A CB -0.834 18.176 19.000 0.017 0.000 1.073 1 A HN 2.582 nan 8.150 nan 0.000 0.502 2 G N -2.037 106.777 108.800 0.023 0.000 2.603 2 G HA2 -0.020 3.940 3.960 0.001 0.000 0.686 2 G HA3 -0.020 3.940 3.960 0.001 0.000 0.686 2 G C 0.125 175.015 174.900 -0.016 0.000 1.286 2 G CA -0.216 44.895 45.100 0.018 0.000 0.871 2 G HN 1.089 nan 8.290 nan 0.000 0.568 3 L N 1.221 122.420 121.223 -0.041 0.000 2.418 3 L HA 0.472 4.812 4.340 0.001 0.000 0.218 3 L C 1.716 178.523 176.870 -0.105 0.000 1.125 3 L CA 1.228 55.999 54.840 -0.115 0.000 0.835 3 L CB -0.772 41.224 42.059 -0.106 0.000 0.953 3 L HN 1.881 nan 8.230 nan 0.000 0.454 4 G N -0.807 107.982 108.800 -0.019 0.000 2.346 4 G HA2 0.204 4.165 3.960 0.001 0.000 0.294 4 G HA3 0.204 4.165 3.960 0.001 0.000 0.294 4 G C -1.549 173.374 174.900 0.039 0.000 1.294 4 G CA -0.422 44.644 45.100 -0.057 0.000 0.962 4 G HN 0.438 nan 8.290 nan 0.000 0.508 5 H N -4.300 114.775 119.070 0.008 0.000 2.935 5 H HA 0.586 5.143 4.556 0.001 0.000 0.297 5 H C -2.784 172.553 175.328 0.015 0.000 1.423 5 H CA -0.832 55.221 56.048 0.008 0.000 1.161 5 H CB 0.471 30.242 29.762 0.014 0.000 1.841 5 H HN 0.341 nan 8.280 nan 0.000 0.506 6 P HA -0.072 nan 4.420 nan 0.000 0.225 6 P C 0.463 177.823 177.300 0.099 0.000 1.141 6 P CA 2.482 65.641 63.100 0.097 0.000 0.774 6 P CB 0.046 31.809 31.700 0.105 0.000 0.760 7 A N -2.490 120.432 122.820 0.171 0.000 2.635 7 A HA 0.596 4.917 4.320 0.001 0.000 0.279 7 A C 0.807 178.389 177.584 -0.004 0.000 1.122 7 A CA 0.012 52.139 52.037 0.151 0.000 0.965 7 A CB -0.176 18.981 19.000 0.261 0.000 1.221 7 A HN 0.151 nan 8.150 nan 0.000 0.566 8 A N -0.141 122.408 122.820 -0.451 0.000 2.466 8 A HA 0.452 4.772 4.320 0.001 0.000 0.238 8 A C 0.032 177.592 177.584 -0.040 0.000 1.074 8 A CA -0.216 51.580 52.037 -0.402 0.000 0.774 8 A CB -0.295 18.404 19.000 -0.502 0.000 1.015 8 A HN 1.022 nan 8.150 nan 0.000 0.498 9 F N 1.773 121.709 119.950 -0.023 0.000 2.578 9 F HA 0.412 4.940 4.527 0.001 0.000 0.376 9 F C 1.320 177.216 175.800 0.159 0.000 1.085 9 F CA 1.082 59.106 58.000 0.040 0.000 1.260 9 F CB 0.146 39.144 39.000 -0.004 0.000 1.095 9 F HN 1.244 nan 8.300 nan 0.000 0.573 10 G N 3.877 112.165 108.800 -0.854 0.000 2.175 10 G HA2 -0.286 3.674 3.960 0.001 0.000 0.244 10 G HA3 -0.286 3.674 3.960 0.001 0.000 0.244 10 G C 0.113 174.821 174.900 -0.321 0.000 0.982 10 G CA -0.047 44.687 45.100 -0.611 0.000 0.641 10 G HN 0.867 nan 8.290 nan 0.000 0.527 11 R N 1.013 121.384 120.500 -0.215 0.000 2.340 11 R HA 0.741 5.081 4.340 0.001 0.000 0.300 11 R C 0.175 176.412 176.300 -0.105 0.000 1.069 11 R CA 0.684 56.697 56.100 -0.144 0.000 0.984 11 R CB 0.572 30.810 30.300 -0.103 0.000 1.003 11 R HN 1.084 nan 8.270 nan 0.000 0.459 12 A N 2.343 125.108 122.820 -0.092 0.000 2.498 12 A HA 0.454 4.774 4.320 0.001 0.000 0.298 12 A C 0.289 177.864 177.584 -0.015 0.000 1.075 12 A CA -0.218 51.797 52.037 -0.037 0.000 0.714 12 A CB 1.630 20.604 19.000 -0.043 0.000 1.299 12 A HN 0.865 nan 8.150 nan 0.000 0.407 13 T N -1.880 112.712 114.554 0.063 0.000 2.990 13 T HA 0.347 4.697 4.350 0.001 0.000 0.250 13 T C 0.321 175.004 174.700 -0.029 0.000 1.041 13 T CA 0.816 62.955 62.100 0.065 0.000 1.010 13 T CB -0.261 68.728 68.868 0.202 0.000 1.003 13 T HN 0.674 nan 8.240 nan 0.000 0.499 14 H N 0.307 119.359 119.070 -0.030 0.000 2.961 14 H HA 0.785 5.341 4.556 0.001 0.000 0.371 14 H C -1.004 174.310 175.328 -0.024 0.000 1.190 14 H CA -0.547 55.487 56.048 -0.022 0.000 1.138 14 H CB 1.955 31.713 29.762 -0.008 0.000 1.816 14 H HN 0.377 nan 8.280 nan 0.000 0.551 15 A N 1.811 124.683 122.820 0.088 0.000 2.356 15 A HA 0.637 4.957 4.320 0.001 0.000 0.310 15 A C -1.111 176.523 177.584 0.084 0.000 1.075 15 A CA -0.661 51.414 52.037 0.063 0.000 0.746 15 A CB 0.989 19.995 19.000 0.010 0.000 1.221 15 A HN 0.425 nan 8.150 nan 0.000 0.443 16 V N 3.235 123.201 119.914 0.086 0.000 2.394 16 V HA 0.571 4.692 4.120 0.001 0.000 0.282 16 V C 0.400 176.552 176.094 0.098 0.000 1.031 16 V CA -0.206 62.144 62.300 0.083 0.000 0.881 16 V CB 1.008 32.874 31.823 0.071 0.000 0.982 16 V HN 1.077 nan 8.190 nan 0.000 0.451 17 V N 3.288 123.263 119.914 0.101 0.000 3.181 17 V HA 0.856 4.976 4.120 0.001 0.000 0.314 17 V C -0.612 175.548 176.094 0.110 0.000 1.173 17 V CA -1.120 61.263 62.300 0.137 0.000 1.052 17 V CB 2.228 34.153 31.823 0.170 0.000 1.123 17 V HN 0.881 nan 8.190 nan 0.000 0.454 18 R N 0.738 121.308 120.500 0.117 0.000 2.584 18 R HA 0.757 5.097 4.340 0.001 0.000 0.276 18 R C -0.498 175.768 176.300 -0.057 0.000 1.046 18 R CA 0.011 56.126 56.100 0.024 0.000 0.906 18 R CB 1.950 32.233 30.300 -0.028 0.000 1.215 18 R HN 1.446 nan 8.270 nan 0.000 0.449 19 A N 4.164 126.948 122.820 -0.060 0.000 2.477 19 A HA 0.309 4.629 4.320 0.001 0.000 0.246 19 A C -0.047 177.383 177.584 -0.257 0.000 1.078 19 A CA -0.404 51.547 52.037 -0.145 0.000 0.770 19 A CB -0.101 18.866 19.000 -0.055 0.000 1.011 19 A HN 0.634 nan 8.150 nan 0.000 0.494 20 L N 2.029 123.027 121.223 -0.376 0.000 2.397 20 L HA 0.696 5.036 4.340 0.001 0.000 0.271 20 L C -2.301 174.461 176.870 -0.179 0.000 1.148 20 L CA -1.442 53.203 54.840 -0.324 0.000 0.825 20 L CB -0.090 41.733 42.059 -0.393 0.000 1.117 20 L HN 0.398 nan 8.230 nan 0.000 0.456 21 P HA 0.370 nan 4.420 nan 0.000 0.283 21 P C 0.222 177.492 177.300 -0.050 0.000 1.271 21 P CA -0.119 62.936 63.100 -0.075 0.000 0.841 21 P CB 1.129 32.795 31.700 -0.057 0.000 1.122 22 E N 0.470 120.656 120.200 -0.024 0.000 2.153 22 E HA -0.177 4.174 4.350 0.001 0.000 0.194 22 E C 1.840 178.454 176.600 0.024 0.000 0.988 22 E CA 1.953 58.349 56.400 -0.007 0.000 0.811 22 E CB -1.464 28.236 29.700 0.000 0.000 0.746 22 E HN 0.597 nan 8.360 nan 0.000 0.466 23 S N 0.033 115.766 115.700 0.054 0.000 2.462 23 S HA -0.136 4.334 4.470 0.001 0.000 0.243 23 S C 2.091 176.781 174.600 0.148 0.000 1.003 23 S CA 1.197 59.494 58.200 0.162 0.000 0.970 23 S CB -0.563 62.705 63.200 0.113 0.000 0.762 23 S HN 0.611 nan 8.310 nan 0.000 0.510 24 L N 1.659 122.909 121.223 0.045 0.000 2.042 24 L HA 0.035 4.376 4.340 0.001 0.000 0.210 24 L C 2.584 179.466 176.870 0.019 0.000 1.076 24 L CA 1.761 56.616 54.840 0.024 0.000 0.749 24 L CB -1.250 40.783 42.059 -0.044 0.000 0.893 24 L HN 0.435 nan 8.230 nan 0.000 0.432 25 G N -1.100 107.697 108.800 -0.005 0.000 2.513 25 G HA2 -0.293 3.667 3.960 0.001 0.000 0.219 25 G HA3 -0.293 3.667 3.960 0.001 0.000 0.219 25 G C 1.447 176.303 174.900 -0.074 0.000 1.160 25 G CA 0.990 46.073 45.100 -0.029 0.000 0.767 25 G HN 0.499 nan 8.290 nan 0.000 0.571 26 Q N -1.222 118.480 119.800 -0.164 0.000 2.349 26 Q HA 0.075 4.415 4.340 0.001 0.000 0.209 26 Q C 1.835 177.584 176.000 -0.419 0.000 0.920 26 Q CA 0.556 56.136 55.803 -0.372 0.000 0.901 26 Q CB 0.324 28.671 28.738 -0.652 0.000 1.021 26 Q HN 0.650 nan 8.270 nan 0.000 0.519 27 H N -0.697 118.381 119.070 0.013 0.000 2.874 27 H HA 0.355 4.911 4.556 0.000 0.000 0.264 27 H C 0.438 175.783 175.328 0.029 0.000 1.007 27 H CA 0.183 56.241 56.048 0.017 0.000 1.207 27 H CB 0.669 30.437 29.762 0.009 0.000 1.487 27 H HN 0.037 nan 8.280 nan 0.000 0.505 28 A N 2.292 125.188 122.820 0.127 0.000 2.531 28 A HA 0.211 4.531 4.320 0.001 0.000 0.236 28 A C 0.639 178.286 177.584 0.104 0.000 1.062 28 A CA -0.259 51.854 52.037 0.125 0.000 0.760 28 A CB -0.077 19.011 19.000 0.147 0.000 0.995 28 A HN 0.273 nan 8.150 nan 0.000 0.501 29 L N 2.206 123.491 121.223 0.103 0.000 2.483 29 L HA 0.420 4.760 4.340 0.001 0.000 0.275 29 L C 0.973 177.880 176.870 0.061 0.000 1.220 29 L CA 0.318 55.203 54.840 0.076 0.000 0.833 29 L CB 0.008 42.111 42.059 0.072 0.000 1.102 29 L HN 1.008 nan 8.230 nan 0.000 0.490 30 R N 0.073 120.600 120.500 0.044 0.000 2.728 30 R HA 0.401 4.742 4.340 0.001 0.000 0.274 30 R C -0.538 175.779 176.300 0.028 0.000 1.032 30 R CA -0.204 55.915 56.100 0.031 0.000 0.866 30 R CB 1.236 31.554 30.300 0.031 0.000 1.263 30 R HN 0.557 nan 8.270 nan 0.000 0.475 31 S N -0.612 115.102 115.700 0.024 0.000 2.631 31 S HA 0.361 4.832 4.470 0.001 0.000 0.246 31 S C 0.342 174.955 174.600 0.022 0.000 1.068 31 S CA 0.224 58.439 58.200 0.025 0.000 0.995 31 S CB 0.828 64.046 63.200 0.030 0.000 0.944 31 S HN 0.824 nan 8.310 nan 0.000 0.529 32 A N 1.772 124.605 122.820 0.021 0.000 2.304 32 A HA 0.804 5.124 4.320 0.001 0.000 0.323 32 A C 0.256 177.849 177.584 0.016 0.000 1.195 32 A CA -0.257 51.792 52.037 0.020 0.000 0.826 32 A CB 0.808 19.822 19.000 0.024 0.000 1.184 32 A HN 0.705 nan 8.150 nan 0.000 0.496 37 V N 3.541 123.452 119.914 -0.005 0.000 2.328 37 V HA 0.241 4.361 4.120 0.001 0.000 0.278 37 V C -0.210 175.882 176.094 -0.004 0.000 1.021 37 V CA -0.678 61.623 62.300 0.001 0.000 0.838 37 V CB 1.311 33.136 31.823 0.004 0.000 0.999 37 V HN 0.646 nan 8.190 nan 0.000 0.447 38 D N 4.252 124.652 120.400 -0.000 0.000 2.359 38 D HA 0.139 4.779 4.640 0.001 0.000 0.250 38 D C 0.994 177.292 176.300 -0.002 0.000 1.264 38 D CA 0.136 54.135 54.000 -0.002 0.000 0.911 38 D CB 1.658 42.458 40.800 0.001 0.000 1.056 38 D HN 0.262 nan 8.370 nan 0.000 0.499 39 V N 4.313 124.222 119.914 -0.008 0.000 2.343 39 V HA -0.245 3.875 4.120 0.001 0.000 0.247 39 V C 2.402 178.488 176.094 -0.013 0.000 1.051 39 V CA 2.118 64.409 62.300 -0.016 0.000 1.036 39 V CB -0.631 31.180 31.823 -0.020 0.000 0.654 39 V HN 0.673 nan 8.190 nan 0.000 0.451 40 A N -0.297 122.519 122.820 -0.007 0.000 1.969 40 A HA -0.202 4.118 4.320 0.001 0.000 0.218 40 A C 2.412 179.999 177.584 0.005 0.000 1.169 40 A CA 1.726 53.762 52.037 -0.002 0.000 0.635 40 A CB -0.518 18.482 19.000 -0.001 0.000 0.810 40 A HN 0.465 nan 8.150 nan 0.000 0.445 41 R N -0.460 120.044 120.500 0.006 0.000 2.092 41 R HA -0.057 4.283 4.340 0.001 0.000 0.231 41 R C 2.248 178.560 176.300 0.019 0.000 1.119 41 R CA 1.216 57.324 56.100 0.012 0.000 0.970 41 R CB -0.299 30.008 30.300 0.011 0.000 0.864 41 R HN 0.458 nan 8.270 nan 0.000 0.440 42 A N 0.956 123.783 122.820 0.012 0.000 1.898 42 A HA -0.146 4.174 4.320 0.001 0.000 0.216 42 A C 1.819 179.414 177.584 0.018 0.000 1.181 42 A CA 1.345 53.389 52.037 0.012 0.000 0.620 42 A CB -0.332 18.663 19.000 -0.008 0.000 0.819 42 A HN 0.437 nan 8.150 nan 0.000 0.442 43 E N -0.861 119.341 120.200 0.003 0.000 2.153 43 E HA -0.222 4.128 4.350 0.001 0.000 0.194 43 E C 2.224 178.863 176.600 0.064 0.000 0.988 43 E CA 1.296 57.708 56.400 0.021 0.000 0.811 43 E CB -0.101 29.598 29.700 -0.002 0.000 0.746 43 E HN 0.570 nan 8.360 nan 0.000 0.466 44 R N 1.264 121.791 120.500 0.045 0.000 2.062 44 R HA -0.110 4.231 4.340 0.001 0.000 0.229 44 R C 2.134 178.470 176.300 0.059 0.000 1.128 44 R CA 1.520 57.647 56.100 0.045 0.000 0.960 44 R CB -0.086 30.230 30.300 0.028 0.000 0.855 44 R HN 0.092 nan 8.270 nan 0.000 0.432 45 Q N -0.688 119.149 119.800 0.062 0.000 2.096 45 Q HA -0.240 4.100 4.340 0.001 0.000 0.204 45 Q C 2.031 178.093 176.000 0.103 0.000 0.982 45 Q CA 1.763 57.609 55.803 0.071 0.000 0.850 45 Q CB -0.384 28.390 28.738 0.061 0.000 0.901 45 Q HN 0.581 nan 8.270 nan 0.000 0.422 46 H N 0.921 119.989 119.070 -0.004 0.000 2.290 46 H HA -0.174 4.381 4.556 -0.001 0.000 0.298 46 H C 1.952 177.322 175.328 0.071 0.000 1.087 46 H CA 1.879 57.918 56.048 -0.016 0.000 1.291 46 H CB 0.298 30.020 29.762 -0.067 0.000 1.369 46 H HN 0.305 nan 8.280 nan 0.000 0.492 47 Q N 0.104 119.956 119.800 0.086 0.000 2.181 47 Q HA -0.121 4.220 4.340 0.001 0.000 0.205 47 Q C 2.743 178.747 176.000 0.007 0.000 0.980 47 Q CA 1.311 57.132 55.803 0.029 0.000 0.862 47 Q CB 0.092 28.860 28.738 0.052 0.000 0.905 47 Q HN 0.485 nan 8.270 nan 0.000 0.429 48 L N -1.027 120.215 121.223 0.032 0.000 2.093 48 L HA -0.181 4.159 4.340 0.001 0.000 0.208 48 L C 2.186 179.073 176.870 0.028 0.000 1.085 48 L CA 1.087 55.941 54.840 0.023 0.000 0.755 48 L CB -0.527 41.550 42.059 0.030 0.000 0.904 48 L HN 0.287 nan 8.230 nan 0.000 0.435 49 Y N 0.724 120.963 120.300 -0.102 0.000 2.049 49 Y HA -0.294 4.255 4.550 -0.003 0.000 0.277 49 Y C 2.503 178.310 175.900 -0.155 0.000 1.143 49 Y CA 2.093 60.119 58.100 -0.124 0.000 1.115 49 Y CB -0.424 37.949 38.460 -0.144 0.000 0.975 49 Y HN -0.175 nan 8.280 nan 0.000 0.487 50 V N 0.713 120.627 119.914 0.001 0.000 2.317 50 V HA -0.386 3.734 4.120 0.001 0.000 0.251 50 V C 2.629 178.656 176.094 -0.112 0.000 1.065 50 V CA 2.062 64.305 62.300 -0.095 0.000 1.049 50 V CB -1.807 29.952 31.823 -0.107 0.000 0.651 50 V HN 0.717 nan 8.190 nan 0.000 0.450 51 G N -0.501 108.252 108.800 -0.079 0.000 2.442 51 G HA2 -0.216 3.744 3.960 0.001 0.000 0.219 51 G HA3 -0.216 3.744 3.960 0.001 0.000 0.219 51 G C 1.626 176.468 174.900 -0.096 0.000 1.141 51 G CA 1.279 46.337 45.100 -0.070 0.000 0.763 51 G HN 0.414 nan 8.290 nan 0.000 0.554 52 V N 0.977 120.812 119.914 -0.132 0.000 2.270 52 V HA -0.102 4.018 4.120 0.001 0.000 0.245 52 V C 2.906 178.896 176.094 -0.174 0.000 1.043 52 V CA 1.564 63.774 62.300 -0.150 0.000 1.014 52 V CB -0.464 31.255 31.823 -0.174 0.000 0.645 52 V HN 0.366 nan 8.190 nan 0.000 0.447 53 L N 0.181 121.261 121.223 -0.237 0.000 2.131 53 L HA -0.068 4.272 4.340 0.001 0.000 0.210 53 L C 2.345 179.128 176.870 -0.145 0.000 1.092 53 L CA 1.683 56.397 54.840 -0.209 0.000 0.759 53 L CB -0.877 41.034 42.059 -0.247 0.000 0.903 53 L HN 0.486 nan 8.230 nan 0.000 0.435 54 G N -1.155 107.571 108.800 -0.123 0.000 2.662 54 G HA2 -0.111 3.849 3.960 0.001 0.000 0.207 54 G HA3 -0.111 3.849 3.960 0.001 0.000 0.207 54 G C 1.706 176.556 174.900 -0.083 0.000 1.154 54 G CA 0.695 45.737 45.100 -0.096 0.000 0.837 54 G HN 0.384 nan 8.290 nan 0.000 0.580 55 S N -0.233 115.423 115.700 -0.074 0.000 2.427 55 S HA 0.023 4.493 4.470 0.001 0.000 0.224 55 S C 2.145 176.709 174.600 -0.061 0.000 1.047 55 S CA 1.642 59.806 58.200 -0.060 0.000 0.953 55 S CB 0.084 63.256 63.200 -0.048 0.000 0.824 55 S HN 0.182 nan 8.310 nan 0.000 0.502 56 K N 1.170 121.528 120.400 -0.070 0.000 1.995 56 K HA 0.348 4.668 4.320 0.001 0.000 0.207 56 K C 2.197 178.753 176.600 -0.073 0.000 1.041 56 K CA 1.087 57.334 56.287 -0.065 0.000 0.942 56 K CB -1.286 31.174 32.500 -0.067 0.000 0.731 56 K HN 0.597 nan 8.250 nan 0.000 0.439 57 L N -0.717 120.450 121.223 -0.093 0.000 2.313 57 L HA 0.221 4.561 4.340 0.001 0.000 0.214 57 L C 1.753 178.564 176.870 -0.098 0.000 1.119 57 L CA 1.029 55.809 54.840 -0.101 0.000 0.809 57 L CB -0.124 41.859 42.059 -0.127 0.000 0.933 57 L HN 0.783 nan 8.230 nan 0.000 0.449 58 G N 0.108 108.850 108.800 -0.096 0.000 2.141 58 G HA2 -0.229 3.731 3.960 0.001 0.000 0.231 58 G HA3 -0.229 3.731 3.960 0.001 0.000 0.231 58 G C 0.287 175.123 174.900 -0.107 0.000 0.984 58 G CA -0.244 44.801 45.100 -0.091 0.000 0.660 58 G HN 0.176 nan 8.290 nan 0.000 0.525 59 L N 0.054 121.205 121.223 -0.120 0.000 2.476 59 L HA 0.312 4.653 4.340 0.001 0.000 0.264 59 L C 1.126 177.897 176.870 -0.165 0.000 1.224 59 L CA -0.196 54.560 54.840 -0.140 0.000 0.821 59 L CB 0.253 42.238 42.059 -0.123 0.000 1.101 59 L HN 0.192 nan 8.230 nan 0.000 0.488 60 Q N 0.885 120.529 119.800 -0.260 0.000 2.279 60 Q HA 0.320 4.661 4.340 0.001 0.000 0.256 60 Q C -0.952 174.960 176.000 -0.145 0.000 0.937 60 Q CA -0.432 55.210 55.803 -0.268 0.000 0.933 60 Q CB 1.870 30.296 28.738 -0.520 0.000 1.189 60 Q HN 0.336 nan 8.270 nan 0.000 0.417 61 V N 3.403 123.274 119.914 -0.073 0.000 2.427 61 V HA 0.280 4.400 4.120 0.001 0.000 0.286 61 V C -0.018 176.088 176.094 0.021 0.000 1.034 61 V CA -0.699 61.592 62.300 -0.015 0.000 0.893 61 V CB 1.690 33.499 31.823 -0.022 0.000 0.982 61 V HN 0.475 nan 8.190 nan 0.000 0.452 62 V N 4.722 124.669 119.914 0.055 0.000 2.370 62 V HA 0.382 4.503 4.120 0.001 0.000 0.283 62 V C -0.019 176.107 176.094 0.054 0.000 1.023 62 V CA -0.579 61.757 62.300 0.059 0.000 0.857 62 V CB 1.280 33.149 31.823 0.076 0.000 0.985 62 V HN 0.949 nan 8.190 nan 0.000 0.443 63 E N 5.724 125.952 120.200 0.046 0.000 2.102 63 E HA 0.501 4.851 4.350 0.001 0.000 0.263 63 E C -1.025 175.601 176.600 0.043 0.000 0.894 63 E CA -0.504 55.929 56.400 0.055 0.000 0.746 63 E CB 1.810 31.542 29.700 0.052 0.000 1.129 63 E HN 0.531 nan 8.360 nan 0.000 0.416 64 L N 4.586 125.834 121.223 0.041 0.000 2.418 64 L HA 0.370 4.710 4.340 0.001 0.000 0.265 64 L C -1.825 175.051 176.870 0.010 0.000 1.143 64 L CA -2.000 52.853 54.840 0.023 0.000 0.809 64 L CB 0.207 42.277 42.059 0.018 0.000 1.124 64 L HN 0.314 nan 8.230 nan 0.000 0.456 65 P HA 0.137 nan 4.420 nan 0.000 0.274 65 P C -1.005 176.278 177.300 -0.028 0.000 1.237 65 P CA -0.484 62.610 63.100 -0.011 0.000 0.793 65 P CB 0.829 32.525 31.700 -0.008 0.000 0.977 66 A N 1.224 124.019 122.820 -0.041 0.000 2.340 66 A HA 0.308 4.628 4.320 0.001 0.000 0.268 66 A C 0.002 177.560 177.584 -0.043 0.000 1.100 66 A CA -0.129 51.872 52.037 -0.059 0.000 0.803 66 A CB -0.153 18.802 19.000 -0.075 0.000 1.043 66 A HN 0.501 nan 8.150 nan 0.000 0.488 67 D N 0.918 121.290 120.400 -0.046 0.000 2.381 67 D HA 0.240 4.880 4.640 0.001 0.000 0.235 67 D C 0.602 176.879 176.300 -0.039 0.000 1.068 67 D CA -0.363 53.616 54.000 -0.035 0.000 0.832 67 D CB 1.139 41.921 40.800 -0.030 0.000 1.101 67 D HN 0.476 nan 8.370 nan 0.000 0.515 68 E N 1.131 121.310 120.200 -0.035 0.000 2.153 68 E HA -0.134 4.216 4.350 0.001 0.000 0.194 68 E C 1.538 178.109 176.600 -0.048 0.000 0.988 68 E CA 0.716 57.095 56.400 -0.035 0.000 0.811 68 E CB -0.080 29.602 29.700 -0.030 0.000 0.746 68 E HN 0.495 nan 8.360 nan 0.000 0.466 69 S N -0.116 115.555 115.700 -0.048 0.000 2.660 69 S HA 0.031 4.502 4.470 0.001 0.000 0.223 69 S C 0.812 175.386 174.600 -0.044 0.000 0.963 69 S CA -0.025 58.141 58.200 -0.058 0.000 0.932 69 S CB -0.262 62.910 63.200 -0.047 0.000 0.775 69 S HN 0.088 nan 8.310 nan 0.000 0.531 70 L N 0.978 122.181 121.223 -0.033 0.000 2.502 70 L HA 0.399 4.739 4.340 0.001 0.000 0.249 70 L C -2.307 174.554 176.870 -0.015 0.000 1.446 70 L CA -1.743 53.086 54.840 -0.017 0.000 0.887 70 L CB 1.717 43.766 42.059 -0.016 0.000 1.126 70 L HN -0.038 nan 8.230 nan 0.000 0.509 71 P HA -0.135 nan 4.420 nan 0.000 0.223 71 P C 0.558 177.859 177.300 0.002 0.000 1.144 71 P CA 1.204 64.319 63.100 0.024 0.000 0.783 71 P CB 0.290 32.048 31.700 0.097 0.000 0.771 72 D N -1.787 118.630 120.400 0.028 0.000 2.395 72 D HA 0.013 4.654 4.640 0.001 0.000 0.213 72 D C 1.325 177.610 176.300 -0.024 0.000 1.110 72 D CA 0.134 54.182 54.000 0.079 0.000 0.835 72 D CB -0.149 40.778 40.800 0.212 0.000 0.965 72 D HN 0.246 nan 8.370 nan 0.000 0.505 73 C N -1.013 118.236 119.300 -0.086 0.000 2.422 73 C HA -0.001 4.460 4.460 0.001 0.000 0.286 73 C C 2.487 177.374 174.990 -0.171 0.000 1.412 73 C CA -0.220 58.746 59.018 -0.087 0.000 1.786 73 C CB -1.455 26.244 27.740 -0.068 0.000 1.835 73 C HN 0.144 nan 8.230 nan 0.000 0.533 74 V N 0.603 120.289 119.914 -0.379 0.000 2.490 74 V HA -0.027 4.093 4.120 0.001 0.000 0.250 74 V C 1.314 177.171 176.094 -0.395 0.000 1.061 74 V CA 1.422 63.402 62.300 -0.533 0.000 1.064 74 V CB -0.676 30.610 31.823 -0.896 0.000 0.670 74 V HN 0.655 nan 8.190 nan 0.000 0.461 75 F N 0.814 120.734 119.950 -0.049 0.000 2.733 75 F HA 0.194 4.721 4.527 0.001 0.000 0.344 75 F C 1.618 177.409 175.800 -0.015 0.000 1.179 75 F CA -0.013 57.963 58.000 -0.040 0.000 1.316 75 F CB -0.116 38.851 39.000 -0.056 0.000 1.577 75 F HN 0.152 nan 8.300 nan 0.000 0.591 76 V N -1.831 118.157 119.914 0.124 0.000 2.546 76 V HA -0.317 3.804 4.120 0.001 0.000 0.254 76 V C 2.087 178.241 176.094 0.098 0.000 1.076 76 V CA 2.260 64.615 62.300 0.092 0.000 1.087 76 V CB -0.738 31.133 31.823 0.080 0.000 0.674 76 V HN 0.657 nan 8.190 nan 0.000 0.470 77 E N 1.088 121.356 120.200 0.114 0.000 2.070 77 E HA -0.309 4.042 4.350 0.001 0.000 0.197 77 E C 1.890 178.536 176.600 0.077 0.000 1.004 77 E CA 1.920 58.376 56.400 0.092 0.000 0.805 77 E CB -0.348 29.403 29.700 0.084 0.000 0.744 77 E HN 0.718 nan 8.360 nan 0.000 0.451 78 D N 0.267 120.708 120.400 0.069 0.000 2.265 78 D HA -0.146 4.494 4.640 0.001 0.000 0.208 78 D C 1.965 178.308 176.300 0.072 0.000 0.977 78 D CA 1.525 55.563 54.000 0.063 0.000 0.871 78 D CB 0.112 40.943 40.800 0.051 0.000 0.925 78 D HN 0.360 nan 8.370 nan 0.000 0.485 79 V N -2.516 117.439 119.914 0.069 0.000 3.506 79 V HA 0.512 4.632 4.120 0.001 0.000 0.263 79 V C 0.620 176.744 176.094 0.051 0.000 1.203 79 V CA 0.265 62.599 62.300 0.056 0.000 1.133 79 V CB -0.133 31.720 31.823 0.049 0.000 0.802 79 V HN 0.094 nan 8.190 nan 0.000 0.459 80 A N -0.189 122.669 122.820 0.063 0.000 2.488 80 A HA 0.783 5.103 4.320 0.001 0.000 0.298 80 A C -1.086 176.552 177.584 0.090 0.000 1.044 80 A CA -0.415 51.663 52.037 0.068 0.000 0.693 80 A CB 2.115 21.151 19.000 0.060 0.000 1.272 80 A HN 0.361 nan 8.150 nan 0.000 0.402 81 V N 2.236 122.221 119.914 0.117 0.000 2.448 81 V HA 0.535 4.656 4.120 0.001 0.000 0.295 81 V C -0.368 175.845 176.094 0.198 0.000 1.025 81 V CA -0.596 61.800 62.300 0.160 0.000 0.859 81 V CB 1.471 33.423 31.823 0.214 0.000 0.988 81 V HN 0.673 nan 8.190 nan 0.000 0.431 82 V N 4.164 124.142 119.914 0.106 0.000 2.417 82 V HA 0.446 4.566 4.120 0.001 0.000 0.291 82 V C -0.300 175.739 176.094 -0.091 0.000 1.024 82 V CA -0.370 61.973 62.300 0.072 0.000 0.861 82 V CB 1.653 33.502 31.823 0.045 0.000 0.985 82 V HN 1.013 nan 8.190 nan 0.000 0.436 83 C N 5.096 124.309 119.300 -0.146 0.000 2.396 83 C HA 0.601 5.061 4.460 0.001 0.000 0.321 83 C C 0.861 175.789 174.990 -0.105 0.000 1.233 83 C CA -0.239 58.532 59.018 -0.411 0.000 1.440 83 C CB -0.262 26.819 27.740 -1.098 0.000 2.110 83 C HN 1.125 nan 8.230 nan 0.000 0.473 84 E N 1.900 122.069 120.200 -0.051 0.000 3.365 84 E HA -0.384 3.966 4.350 0.001 0.000 0.433 84 E C 1.098 177.731 176.600 0.055 0.000 1.581 84 E CA 2.073 58.504 56.400 0.052 0.000 1.316 84 E CB -0.758 29.011 29.700 0.115 0.000 1.452 84 E HN 0.886 nan 8.360 nan 0.000 0.452 85 E N 0.884 121.132 120.200 0.081 0.000 2.474 85 E HA 0.174 4.524 4.350 0.001 0.000 0.195 85 E C 0.212 176.863 176.600 0.085 0.000 1.039 85 E CA 0.924 57.364 56.400 0.067 0.000 0.881 85 E CB 0.570 30.305 29.700 0.058 0.000 0.970 85 E HN 0.275 nan 8.360 nan 0.000 0.486 86 T N 0.779 115.420 114.554 0.145 0.000 2.829 86 T HA 0.658 5.008 4.350 0.001 0.000 0.282 86 T C -0.282 174.546 174.700 0.213 0.000 0.990 86 T CA 0.125 62.336 62.100 0.185 0.000 1.028 86 T CB 1.482 70.522 68.868 0.287 0.000 0.951 86 T HN 0.450 nan 8.240 nan 0.000 0.460 87 A N 3.320 126.209 122.820 0.115 0.000 2.285 87 A HA 0.627 4.948 4.320 0.001 0.000 0.310 87 A C -0.465 177.140 177.584 0.036 0.000 1.266 87 A CA -0.681 51.416 52.037 0.099 0.000 0.832 87 A CB 0.273 19.303 19.000 0.050 0.000 1.163 87 A HN 0.725 nan 8.150 nan 0.000 0.499 88 L N 5.265 126.521 121.223 0.055 0.000 2.342 88 L HA 0.326 4.666 4.340 0.001 0.000 0.285 88 L C -0.324 176.544 176.870 -0.004 0.000 1.095 88 L CA -0.257 54.545 54.840 -0.062 0.000 0.843 88 L CB 0.009 41.979 42.059 -0.148 0.000 1.201 88 L HN 0.545 nan 8.230 nan 0.000 0.445 89 I N 4.903 125.461 120.570 -0.019 0.000 2.436 89 I HA 0.091 4.262 4.170 0.001 0.000 0.289 89 I C 1.145 177.255 176.117 -0.010 0.000 1.083 89 I CA 0.059 61.357 61.300 -0.004 0.000 1.372 89 I CB 0.202 38.197 38.000 -0.008 0.000 1.408 89 I HN 0.689 nan 8.210 nan 0.000 0.516 90 T N 4.831 119.389 114.554 0.008 0.000 2.770 90 T HA 0.374 4.725 4.350 0.001 0.000 0.281 90 T C 0.334 175.039 174.700 0.007 0.000 0.981 90 T CA -0.724 61.381 62.100 0.008 0.000 0.955 90 T CB 1.459 70.345 68.868 0.030 0.000 1.060 90 T HN 0.609 nan 8.240 nan 0.000 0.531 91 R N 1.448 121.953 120.500 0.009 0.000 2.415 91 R HA 0.350 4.690 4.340 0.001 0.000 0.292 91 R C -2.769 173.545 176.300 0.023 0.000 1.295 91 R CA -2.296 53.810 56.100 0.011 0.000 1.137 91 R CB 1.005 31.306 30.300 0.001 0.000 1.135 91 R HN 0.500 nan 8.270 nan 0.000 0.560 92 P HA -0.061 nan 4.420 nan 0.000 0.264 92 P C 0.701 178.027 177.300 0.042 0.000 1.179 92 P CA 0.474 63.604 63.100 0.049 0.000 0.763 92 P CB 0.808 32.540 31.700 0.054 0.000 0.806 93 G N 2.000 110.830 108.800 0.050 0.000 2.471 93 G HA2 0.003 3.963 3.960 0.001 0.000 0.219 93 G HA3 0.003 3.963 3.960 0.001 0.000 0.219 93 G C 0.486 175.406 174.900 0.034 0.000 1.125 93 G CA 0.520 45.640 45.100 0.034 0.000 0.775 93 G HN 0.726 nan 8.290 nan 0.000 0.548 94 A N 0.655 123.503 122.820 0.047 0.000 2.294 94 A HA 0.653 4.973 4.320 0.001 0.000 0.316 94 A C -1.098 176.508 177.584 0.036 0.000 1.359 94 A CA -1.304 50.760 52.037 0.044 0.000 0.956 94 A CB 1.322 20.357 19.000 0.058 0.000 1.155 94 A HN 0.014 nan 8.150 nan 0.000 0.544 95 P HA -0.209 nan 4.420 nan 0.000 0.217 95 P C 1.623 178.935 177.300 0.020 0.000 1.148 95 P CA 2.040 65.152 63.100 0.021 0.000 0.828 95 P CB 0.172 31.882 31.700 0.016 0.000 0.783 96 S N -1.345 114.369 115.700 0.024 0.000 2.515 96 S HA -0.027 4.444 4.470 0.001 0.000 0.231 96 S C 1.701 176.316 174.600 0.025 0.000 0.987 96 S CA 0.483 58.695 58.200 0.021 0.000 0.936 96 S CB -0.656 62.558 63.200 0.025 0.000 0.766 96 S HN 0.153 nan 8.310 nan 0.000 0.528 97 R N 0.364 120.884 120.500 0.034 0.000 2.334 97 R HA 0.307 4.647 4.340 0.001 0.000 0.216 97 R C 1.828 178.147 176.300 0.032 0.000 0.905 97 R CA -0.096 56.028 56.100 0.040 0.000 1.064 97 R CB 0.032 30.367 30.300 0.058 0.000 1.046 97 R HN 0.384 nan 8.270 nan 0.000 0.508 98 R N 0.513 121.027 120.500 0.023 0.000 2.276 98 R HA -0.022 4.319 4.340 0.001 0.000 0.203 98 R C 2.256 178.563 176.300 0.013 0.000 1.017 98 R CA 1.058 57.169 56.100 0.019 0.000 1.010 98 R CB 0.053 30.362 30.300 0.014 0.000 0.900 98 R HN 0.058 nan 8.270 nan 0.000 0.469 99 K N 1.348 121.754 120.400 0.010 0.000 2.432 99 K HA -0.084 4.236 4.320 0.001 0.000 0.196 99 K C 1.441 178.045 176.600 0.006 0.000 1.038 99 K CA 1.018 57.308 56.287 0.005 0.000 0.986 99 K CB -0.347 32.153 32.500 -0.000 0.000 0.782 99 K HN 0.377 nan 8.250 nan 0.000 0.485 100 E N 0.471 120.678 120.200 0.013 0.000 2.204 100 E HA -0.119 4.232 4.350 0.001 0.000 0.194 100 E C 2.078 178.687 176.600 0.015 0.000 0.989 100 E CA 1.217 57.625 56.400 0.014 0.000 0.824 100 E CB -0.277 29.437 29.700 0.024 0.000 0.756 100 E HN 0.523 nan 8.360 nan 0.000 0.477 101 V N -0.241 119.682 119.914 0.016 0.000 2.626 101 V HA -0.215 3.905 4.120 0.001 0.000 0.252 101 V C 1.436 177.536 176.094 0.009 0.000 1.067 101 V CA 1.765 64.074 62.300 0.015 0.000 1.081 101 V CB -0.289 31.541 31.823 0.012 0.000 0.686 101 V HN -0.001 nan 8.190 nan 0.000 0.468 102 D N 0.408 120.812 120.400 0.006 0.000 2.078 102 D HA -0.211 4.429 4.640 0.001 0.000 0.193 102 D C 2.029 178.332 176.300 0.004 0.000 0.990 102 D CA 2.241 56.243 54.000 0.003 0.000 0.827 102 D CB -0.359 40.442 40.800 0.001 0.000 0.975 102 D HN 0.525 nan 8.370 nan 0.000 0.451 103 M N -0.038 119.565 119.600 0.005 0.000 2.080 103 M HA -0.182 4.298 4.480 0.001 0.000 0.260 103 M C 2.110 178.416 176.300 0.011 0.000 1.068 103 M CA 1.229 56.533 55.300 0.006 0.000 1.109 103 M CB -0.159 32.443 32.600 0.004 0.000 1.342 103 M HN -0.038 nan 8.290 nan 0.000 0.405 104 M N 0.285 119.894 119.600 0.014 0.000 2.080 104 M HA -0.235 4.246 4.480 0.001 0.000 0.260 104 M C 2.034 178.343 176.300 0.015 0.000 1.068 104 M CA 2.054 57.365 55.300 0.020 0.000 1.109 104 M CB -0.610 32.006 32.600 0.026 0.000 1.342 104 M HN 0.332 nan 8.290 nan 0.000 0.405 105 K N -0.615 119.792 120.400 0.011 0.000 2.063 105 K HA -0.181 4.139 4.320 0.001 0.000 0.208 105 K C 1.812 178.414 176.600 0.004 0.000 1.048 105 K CA 1.965 58.256 56.287 0.006 0.000 0.928 105 K CB -0.174 32.327 32.500 0.002 0.000 0.713 105 K HN 0.381 nan 8.250 nan 0.000 0.442 106 E N -0.046 120.157 120.200 0.005 0.000 2.077 106 E HA -0.175 4.175 4.350 0.001 0.000 0.193 106 E C 2.008 178.611 176.600 0.005 0.000 0.989 106 E CA 0.972 57.374 56.400 0.004 0.000 0.800 106 E CB -0.627 29.076 29.700 0.004 0.000 0.746 106 E HN 0.624 nan 8.360 nan 0.000 0.452 107 A N 0.564 123.389 122.820 0.009 0.000 1.908 107 A HA -0.113 4.207 4.320 0.001 0.000 0.218 107 A C 2.322 179.908 177.584 0.003 0.000 1.181 107 A CA 1.672 53.717 52.037 0.012 0.000 0.627 107 A CB -0.546 18.467 19.000 0.021 0.000 0.818 107 A HN 0.410 nan 8.150 nan 0.000 0.445 108 L N -1.251 119.973 121.223 0.001 0.000 2.270 108 L HA -0.054 4.287 4.340 0.001 0.000 0.210 108 L C 2.451 179.313 176.870 -0.014 0.000 1.104 108 L CA 0.690 55.526 54.840 -0.008 0.000 0.804 108 L CB -0.483 41.578 42.059 0.004 0.000 0.937 108 L HN 0.437 nan 8.230 nan 0.000 0.450 109 E N 0.346 120.541 120.200 -0.008 0.000 2.023 109 E HA -0.239 4.112 4.350 0.001 0.000 0.196 109 E C 2.361 178.953 176.600 -0.012 0.000 1.003 109 E CA 1.533 57.928 56.400 -0.008 0.000 0.809 109 E CB -0.043 29.655 29.700 -0.004 0.000 0.755 109 E HN 0.128 nan 8.360 nan 0.000 0.449 110 K N 0.480 120.875 120.400 -0.009 0.000 2.127 110 K HA -0.142 4.178 4.320 0.001 0.000 0.208 110 K C 2.010 178.596 176.600 -0.024 0.000 1.047 110 K CA 1.081 57.363 56.287 -0.009 0.000 0.927 110 K CB -0.607 31.893 32.500 0.000 0.000 0.716 110 K HN 0.229 nan 8.250 nan 0.000 0.450 111 L N 0.434 121.630 121.223 -0.045 0.000 2.599 111 L HA 0.057 4.397 4.340 0.001 0.000 0.230 111 L C 0.930 177.752 176.870 -0.081 0.000 1.141 111 L CA 0.599 55.380 54.840 -0.099 0.000 0.877 111 L CB -0.397 41.572 42.059 -0.149 0.000 1.009 111 L HN 0.409 nan 8.230 nan 0.000 0.447 112 Q N -1.107 118.668 119.800 -0.042 0.000 2.416 112 Q HA -0.218 4.122 4.340 0.001 0.000 0.235 112 Q C 0.073 176.061 176.000 -0.019 0.000 0.773 112 Q CA 0.481 56.269 55.803 -0.026 0.000 1.286 112 Q CB -1.784 26.941 28.738 -0.023 0.000 1.556 112 Q HN 0.467 nan 8.270 nan 0.000 0.650 113 L N 1.117 122.326 121.223 -0.022 0.000 2.473 113 L HA 0.143 4.483 4.340 0.001 0.000 0.268 113 L C 0.882 177.755 176.870 0.005 0.000 1.215 113 L CA -0.128 54.709 54.840 -0.004 0.000 0.823 113 L CB 0.216 42.274 42.059 -0.002 0.000 1.099 113 L HN 0.070 nan 8.230 nan 0.000 0.483 114 N N 2.240 120.951 118.700 0.018 0.000 2.419 114 N HA 0.375 5.115 4.740 0.001 0.000 0.264 114 N C -0.684 174.830 175.510 0.007 0.000 1.031 114 N CA -0.160 52.898 53.050 0.013 0.000 0.951 114 N CB 1.638 40.137 38.487 0.020 0.000 1.101 114 N HN 0.384 nan 8.380 nan 0.000 0.488 115 I N 2.424 122.990 120.570 -0.007 0.000 2.312 115 I HA 0.172 4.343 4.170 0.001 0.000 0.290 115 I C -0.214 175.880 176.117 -0.038 0.000 1.008 115 I CA -0.686 60.605 61.300 -0.016 0.000 1.226 115 I CB 1.276 39.269 38.000 -0.011 0.000 1.371 115 I HN 0.011 nan 8.210 nan 0.000 0.468 116 V N 6.718 126.594 119.914 -0.063 0.000 2.370 116 V HA 0.277 4.397 4.120 0.001 0.000 0.279 116 V C 0.008 176.053 176.094 -0.083 0.000 1.029 116 V CA -0.576 61.666 62.300 -0.097 0.000 0.870 116 V CB 1.480 33.196 31.823 -0.178 0.000 0.984 116 V HN 0.653 nan 8.190 nan 0.000 0.451 117 E N 3.667 123.828 120.200 -0.066 0.000 2.156 117 E HA 0.389 4.740 4.350 0.001 0.000 0.279 117 E C -0.390 176.177 176.600 -0.055 0.000 0.965 117 E CA -0.555 55.815 56.400 -0.050 0.000 0.789 117 E CB 1.723 31.403 29.700 -0.034 0.000 1.098 117 E HN 0.652 nan 8.360 nan 0.000 0.397 118 M N 3.624 123.194 119.600 -0.050 0.000 2.266 118 M HA 0.036 4.517 4.480 0.001 0.000 0.340 118 M C 0.015 176.298 176.300 -0.029 0.000 1.486 118 M CA 0.474 55.747 55.300 -0.044 0.000 1.209 118 M CB 0.088 32.666 32.600 -0.038 0.000 1.714 118 M HN 0.155 nan 8.290 nan 0.000 0.459 119 K N 1.173 121.556 120.400 -0.029 0.000 2.440 119 K HA 0.118 4.439 4.320 0.001 0.000 0.207 119 K C -0.307 176.283 176.600 -0.017 0.000 1.112 119 K CA -0.216 56.059 56.287 -0.020 0.000 1.036 119 K CB 0.205 32.692 32.500 -0.020 0.000 0.935 119 K HN 0.744 nan 8.250 nan 0.000 0.564 120 D N 2.590 122.978 120.400 -0.020 0.000 2.402 120 D HA -0.025 4.615 4.640 0.001 0.000 0.268 120 D C 0.715 177.007 176.300 -0.012 0.000 1.294 120 D CA 0.385 54.375 54.000 -0.017 0.000 0.945 120 D CB 0.529 41.317 40.800 -0.020 0.000 1.112 120 D HN 0.285 nan 8.370 nan 0.000 0.517 121 E N 2.499 122.693 120.200 -0.009 0.000 2.483 121 E HA -0.202 4.148 4.350 0.001 0.000 0.205 121 E C 0.329 176.927 176.600 -0.005 0.000 1.075 121 E CA 0.606 57.003 56.400 -0.006 0.000 0.889 121 E CB 0.239 29.936 29.700 -0.005 0.000 0.816 121 E HN 0.418 nan 8.360 nan 0.000 0.567 122 N N -0.769 117.927 118.700 -0.006 0.000 2.170 122 N HA 0.128 4.868 4.740 0.001 0.000 0.222 122 N C -0.478 175.029 175.510 -0.005 0.000 1.218 122 N CA 0.076 53.123 53.050 -0.005 0.000 0.889 122 N CB 1.258 39.742 38.487 -0.005 0.000 1.083 122 N HN -0.044 nan 8.380 nan 0.000 0.520 123 A N 0.707 123.522 122.820 -0.007 0.000 2.324 123 A HA 0.707 5.028 4.320 0.001 0.000 0.330 123 A C 0.153 177.735 177.584 -0.004 0.000 1.165 123 A CA -0.371 51.661 52.037 -0.008 0.000 0.813 123 A CB 0.947 19.938 19.000 -0.015 0.000 1.197 123 A HN 0.087 nan 8.150 nan 0.000 0.484 124 T N 0.031 114.585 114.554 -0.000 0.000 2.912 124 T HA 0.683 5.034 4.350 0.001 0.000 0.299 124 T C -1.043 173.663 174.700 0.011 0.000 1.052 124 T CA -0.520 61.584 62.100 0.007 0.000 0.996 124 T CB 0.979 69.853 68.868 0.010 0.000 1.070 124 T HN 1.130 nan 8.240 nan 0.000 0.465 125 L N 1.758 122.994 121.223 0.021 0.000 2.505 125 L HA 0.696 5.036 4.340 0.001 0.000 0.259 125 L C -1.953 174.953 176.870 0.060 0.000 0.952 125 L CA -0.526 54.334 54.840 0.035 0.000 0.840 125 L CB 2.338 44.411 42.059 0.024 0.000 1.358 125 L HN 0.715 nan 8.230 nan 0.000 0.409 126 D N 2.349 122.806 120.400 0.095 0.000 2.425 126 D HA 0.393 5.034 4.640 0.001 0.000 0.240 126 D C 0.929 177.313 176.300 0.140 0.000 1.080 126 D CA 0.234 54.318 54.000 0.140 0.000 0.836 126 D CB 2.197 43.158 40.800 0.268 0.000 1.125 126 D HN 0.706 nan 8.370 nan 0.000 0.525 127 G N 2.156 111.018 108.800 0.103 0.000 2.532 127 G HA2 -0.254 3.707 3.960 0.001 0.000 0.222 127 G HA3 -0.254 3.707 3.960 0.001 0.000 0.222 127 G C 1.401 176.360 174.900 0.099 0.000 1.102 127 G CA 0.872 46.033 45.100 0.102 0.000 0.742 127 G HN 0.561 nan 8.290 nan 0.000 0.577 128 G N -0.230 108.613 108.800 0.072 0.000 2.598 128 G HA2 -0.007 3.953 3.960 0.001 0.000 0.215 128 G HA3 -0.007 3.953 3.960 0.001 0.000 0.215 128 G C 1.254 176.237 174.900 0.139 0.000 1.131 128 G CA 0.740 45.846 45.100 0.010 0.000 0.785 128 G HN 0.317 nan 8.290 nan 0.000 0.539 129 D N -0.060 120.476 120.400 0.227 0.000 2.323 129 D HA 0.023 4.663 4.640 0.001 0.000 0.209 129 D C 0.832 177.215 176.300 0.138 0.000 0.973 129 D CA 0.283 54.384 54.000 0.168 0.000 0.874 129 D CB 0.541 41.420 40.800 0.130 0.000 0.930 129 D HN 0.083 nan 8.370 nan 0.000 0.521 130 V N 2.105 122.112 119.914 0.155 0.000 2.383 130 V HA 0.191 4.311 4.120 0.001 0.000 0.275 130 V C -0.057 176.169 176.094 0.221 0.000 1.036 130 V CA -0.734 61.697 62.300 0.217 0.000 0.889 130 V CB 1.738 33.709 31.823 0.248 0.000 0.985 130 V HN -0.071 nan 8.190 nan 0.000 0.459 131 L N 6.498 127.880 121.223 0.265 0.000 2.294 131 L HA 0.566 4.907 4.340 0.001 0.000 0.283 131 L C -0.896 176.145 176.870 0.285 0.000 1.015 131 L CA -0.178 54.796 54.840 0.224 0.000 0.831 131 L CB 0.987 43.131 42.059 0.142 0.000 1.217 131 L HN 0.546 nan 8.230 nan 0.000 0.420 132 F N 3.501 123.438 119.950 -0.022 0.000 2.391 132 F HA 0.385 4.912 4.527 -0.000 0.000 0.359 132 F C 1.256 176.979 175.800 -0.129 0.000 1.122 132 F CA -0.394 57.416 58.000 -0.316 0.000 1.120 132 F CB 1.285 39.969 39.000 -0.528 0.000 1.142 132 F HN 0.693 nan 8.300 nan 0.000 0.483 133 T N 1.281 115.473 114.554 -0.604 0.000 3.067 133 T HA 0.306 4.656 4.350 0.001 0.000 0.257 133 T C 1.573 175.775 174.700 -0.830 0.000 1.105 133 T CA 0.582 62.379 62.100 -0.505 0.000 1.104 133 T CB -0.123 68.609 68.868 -0.226 0.000 0.925 133 T HN 1.197 nan 8.240 nan 0.000 0.498 134 G N 2.206 110.132 108.800 -1.457 0.000 2.358 134 G HA2 -0.302 3.658 3.960 0.001 0.000 0.224 134 G HA3 -0.302 3.658 3.960 0.001 0.000 0.224 134 G C 1.239 175.821 174.900 -0.530 0.000 1.073 134 G CA 0.165 44.666 45.100 -0.997 0.000 0.635 134 G HN 0.505 nan 8.290 nan 0.000 0.509 135 R N 1.651 121.920 120.500 -0.386 0.000 2.280 135 R HA 0.317 4.658 4.340 0.001 0.000 0.195 135 R C 0.689 177.080 176.300 0.152 0.000 0.935 135 R CA 1.345 57.389 56.100 -0.093 0.000 1.033 135 R CB 0.134 30.294 30.300 -0.233 0.000 0.964 135 R HN 0.804 nan 8.270 nan 0.000 0.489 136 E N -0.905 119.318 120.200 0.037 0.000 2.369 136 E HA 0.099 4.449 4.350 0.001 0.000 0.279 136 E C -1.402 175.150 176.600 -0.081 0.000 1.179 136 E CA -0.783 55.694 56.400 0.129 0.000 0.919 136 E CB -0.038 29.705 29.700 0.072 0.000 1.253 136 E HN -0.193 nan 8.360 nan 0.000 0.421 137 F N 0.594 120.599 119.950 0.091 0.000 2.375 137 F HA 0.585 5.112 4.527 0.000 0.000 0.333 137 F C -0.069 175.578 175.800 -0.255 0.000 1.104 137 F CA -0.150 57.878 58.000 0.046 0.000 1.149 137 F CB 0.753 39.792 39.000 0.064 0.000 1.190 137 F HN 0.297 nan 8.300 nan 0.000 0.533 138 F N 0.849 120.972 119.950 0.289 0.000 2.532 138 F HA 0.701 5.228 4.527 0.000 0.000 0.321 138 F C -0.786 175.125 175.800 0.184 0.000 1.089 138 F CA -1.082 57.030 58.000 0.187 0.000 0.926 138 F CB 1.992 41.048 39.000 0.095 0.000 1.168 138 F HN -0.041 nan 8.300 nan 0.000 0.459 139 V N 1.773 121.878 119.914 0.318 0.000 2.569 139 V HA 0.544 4.664 4.120 0.001 0.000 0.301 139 V C 0.096 176.287 176.094 0.162 0.000 1.044 139 V CA -1.099 61.325 62.300 0.207 0.000 0.874 139 V CB 1.591 33.501 31.823 0.145 0.000 1.002 139 V HN 0.935 nan 8.190 nan 0.000 0.424 140 G N 3.071 111.948 108.800 0.128 0.000 2.365 140 G HA2 0.522 4.483 3.960 0.001 0.000 0.249 140 G HA3 0.522 4.483 3.960 0.001 0.000 0.249 140 G C -0.153 174.783 174.900 0.059 0.000 1.288 140 G CA 0.163 45.317 45.100 0.091 0.000 0.887 140 G HN 1.299 nan 8.290 nan 0.000 0.524 141 L N 2.336 123.592 121.223 0.056 0.000 2.278 141 L HA 0.819 5.160 4.340 0.001 0.000 0.287 141 L C 0.766 177.640 176.870 0.006 0.000 1.072 141 L CA -0.220 54.639 54.840 0.031 0.000 0.819 141 L CB -0.077 42.005 42.059 0.039 0.000 1.176 141 L HN 1.296 nan 8.230 nan 0.000 0.435 142 S N 1.189 116.876 115.700 -0.023 0.000 2.705 142 S HA 0.752 5.223 4.470 0.001 0.000 0.280 142 S C 1.208 175.769 174.600 -0.065 0.000 1.174 142 S CA 0.339 58.499 58.200 -0.066 0.000 0.823 142 S CB 1.166 64.271 63.200 -0.158 0.000 1.162 142 S HN 1.658 nan 8.310 nan 0.000 0.487 143 K N -0.426 119.922 120.400 -0.086 0.000 2.152 143 K HA 0.038 4.358 4.320 0.001 0.000 0.206 143 K C 2.411 178.976 176.600 -0.058 0.000 1.048 143 K CA 2.241 58.492 56.287 -0.061 0.000 0.933 143 K CB -1.627 30.838 32.500 -0.058 0.000 0.721 143 K HN 1.017 nan 8.250 nan 0.000 0.447 144 R N -0.246 120.193 120.500 -0.102 0.000 2.250 144 R HA 0.207 4.547 4.340 0.001 0.000 0.194 144 R C 1.197 177.484 176.300 -0.022 0.000 0.927 144 R CA 0.933 57.002 56.100 -0.051 0.000 1.052 144 R CB -0.337 29.939 30.300 -0.040 0.000 1.055 144 R HN 0.371 nan 8.270 nan 0.000 0.537 145 T N 2.083 116.613 114.554 -0.039 0.000 2.809 145 T HA 0.331 4.682 4.350 0.001 0.000 0.296 145 T C -0.696 174.003 174.700 -0.002 0.000 1.015 145 T CA -0.665 61.432 62.100 -0.005 0.000 0.954 145 T CB 0.976 69.851 68.868 0.013 0.000 0.950 145 T HN 0.681 nan 8.240 nan 0.000 0.450 146 N N 2.623 121.325 118.700 0.003 0.000 2.514 146 N HA 0.204 4.944 4.740 0.001 0.000 0.299 146 N C 1.095 176.610 175.510 0.008 0.000 1.292 146 N CA -0.597 52.455 53.050 0.004 0.000 0.963 146 N CB 0.463 38.951 38.487 0.001 0.000 1.124 146 N HN 0.417 nan 8.380 nan 0.000 0.580 147 Q N -0.922 118.882 119.800 0.007 0.000 2.226 147 Q HA 0.044 4.385 4.340 0.001 0.000 0.199 147 Q C 2.096 178.096 176.000 0.001 0.000 0.945 147 Q CA 1.036 56.844 55.803 0.009 0.000 0.861 147 Q CB -0.173 28.571 28.738 0.010 0.000 0.953 147 Q HN 0.439 nan 8.270 nan 0.000 0.490 148 R N -0.477 120.022 120.500 -0.002 0.000 2.159 148 R HA -0.042 4.298 4.340 0.001 0.000 0.237 148 R C 1.992 178.283 176.300 -0.016 0.000 1.131 148 R CA 1.699 57.793 56.100 -0.009 0.000 0.982 148 R CB -1.431 28.864 30.300 -0.009 0.000 0.868 148 R HN 0.648 nan 8.270 nan 0.000 0.453 149 G N -1.054 107.739 108.800 -0.011 0.000 2.404 149 G HA2 0.006 3.966 3.960 0.001 0.000 0.213 149 G HA3 0.006 3.966 3.960 0.001 0.000 0.213 149 G C 1.759 176.645 174.900 -0.023 0.000 1.189 149 G CA 0.549 45.639 45.100 -0.016 0.000 0.796 149 G HN 0.637 nan 8.290 nan 0.000 0.532 150 A N 0.918 123.734 122.820 -0.008 0.000 1.972 150 A HA -0.015 4.305 4.320 0.001 0.000 0.219 150 A C 2.127 179.698 177.584 -0.022 0.000 1.169 150 A CA 1.948 53.981 52.037 -0.006 0.000 0.635 150 A CB -0.365 18.648 19.000 0.021 0.000 0.810 150 A HN 0.469 nan 8.150 nan 0.000 0.446 151 E N -0.698 119.491 120.200 -0.018 0.000 2.106 151 E HA -0.127 4.223 4.350 0.001 0.000 0.192 151 E C 2.138 178.708 176.600 -0.050 0.000 0.984 151 E CA 1.262 57.647 56.400 -0.024 0.000 0.806 151 E CB -0.491 29.200 29.700 -0.015 0.000 0.750 151 E HN 0.663 nan 8.360 nan 0.000 0.458 152 I N 0.974 121.508 120.570 -0.060 0.000 2.614 152 I HA -0.056 4.115 4.170 0.001 0.000 0.258 152 I C 2.268 178.299 176.117 -0.142 0.000 1.189 152 I CA 1.070 62.319 61.300 -0.085 0.000 1.462 152 I CB -0.920 37.036 38.000 -0.073 0.000 1.092 152 I HN 0.093 nan 8.210 nan 0.000 0.442 153 L N 0.411 121.545 121.223 -0.148 0.000 2.044 153 L HA 0.075 4.415 4.340 0.001 0.000 0.205 153 L C 2.987 179.711 176.870 -0.245 0.000 1.075 153 L CA 1.691 56.387 54.840 -0.241 0.000 0.747 153 L CB -0.428 41.528 42.059 -0.172 0.000 0.903 153 L HN 0.380 nan 8.230 nan 0.000 0.435 154 A N 0.175 122.922 122.820 -0.123 0.000 1.892 154 A HA -0.335 3.985 4.320 0.001 0.000 0.218 154 A C 2.140 179.689 177.584 -0.059 0.000 1.188 154 A CA 2.608 54.613 52.037 -0.053 0.000 0.631 154 A CB -1.791 17.199 19.000 -0.016 0.000 0.822 154 A HN 0.597 nan 8.150 nan 0.000 0.447 155 D N -1.577 118.773 120.400 -0.084 0.000 2.182 155 D HA -0.110 4.530 4.640 0.001 0.000 0.201 155 D C 1.937 178.158 176.300 -0.132 0.000 0.986 155 D CA 2.091 56.041 54.000 -0.083 0.000 0.847 155 D CB -1.094 39.658 40.800 -0.080 0.000 0.942 155 D HN 0.492 nan 8.370 nan 0.000 0.467 156 T N -1.157 113.242 114.554 -0.259 0.000 2.770 156 T HA 0.139 4.489 4.350 0.001 0.000 0.263 156 T C 0.767 175.217 174.700 -0.417 0.000 1.039 156 T CA 0.623 62.454 62.100 -0.450 0.000 1.142 156 T CB -0.227 68.178 68.868 -0.773 0.000 0.868 156 T HN 0.541 nan 8.240 nan 0.000 0.435 157 F N 2.244 122.159 119.950 -0.057 0.000 2.848 157 F HA 0.323 4.850 4.527 0.000 0.000 0.321 157 F C 1.477 177.362 175.800 0.142 0.000 1.281 157 F CA -0.998 57.028 58.000 0.042 0.000 1.209 157 F CB 0.209 39.159 39.000 -0.084 0.000 1.152 157 F HN 0.038 nan 8.300 nan 0.000 0.521 158 K N -0.974 119.549 120.400 0.205 0.000 2.173 158 K HA -0.223 4.098 4.320 0.001 0.000 0.207 158 K C 0.287 176.976 176.600 0.149 0.000 1.046 158 K CA 1.635 58.007 56.287 0.141 0.000 0.929 158 K CB -0.234 32.309 32.500 0.072 0.000 0.720 158 K HN 0.301 nan 8.250 nan 0.000 0.453 159 D N -0.242 120.255 120.400 0.161 0.000 2.352 159 D HA 0.019 4.660 4.640 0.001 0.000 0.232 159 D C -0.382 175.778 176.300 -0.234 0.000 1.055 159 D CA 0.624 54.596 54.000 -0.046 0.000 0.891 159 D CB -0.148 40.573 40.800 -0.132 0.000 0.897 159 D HN 0.236 nan 8.370 nan 0.000 0.529 160 Y N -0.080 120.352 120.300 0.221 0.000 2.462 160 Y HA 0.493 5.043 4.550 0.001 0.000 0.346 160 Y C 0.172 176.206 175.900 0.224 0.000 0.976 160 Y CA -1.489 56.772 58.100 0.267 0.000 1.044 160 Y CB 1.519 40.254 38.460 0.457 0.000 1.230 160 Y HN -0.216 nan 8.280 nan 0.000 0.455 161 A N 2.273 125.287 122.820 0.323 0.000 2.488 161 A HA 0.539 4.859 4.320 0.001 0.000 0.249 161 A C -0.844 176.855 177.584 0.191 0.000 1.083 161 A CA -0.148 52.001 52.037 0.186 0.000 0.768 161 A CB -0.152 18.907 19.000 0.098 0.000 1.017 161 A HN 0.508 nan 8.150 nan 0.000 0.496 162 V N 3.073 123.058 119.914 0.118 0.000 2.482 162 V HA 0.421 4.541 4.120 0.001 0.000 0.295 162 V C -0.152 175.954 176.094 0.020 0.000 1.026 162 V CA -0.439 61.922 62.300 0.102 0.000 0.856 162 V CB 1.700 33.599 31.823 0.127 0.000 1.001 162 V HN 0.894 nan 8.190 nan 0.000 0.424 163 S N 2.576 118.244 115.700 -0.054 0.000 2.482 163 S HA 0.707 5.178 4.470 0.001 0.000 0.303 163 S C 0.168 174.868 174.600 0.167 0.000 1.091 163 S CA -0.719 57.510 58.200 0.047 0.000 1.057 163 S CB 1.934 65.168 63.200 0.057 0.000 1.031 163 S HN 0.892 nan 8.310 nan 0.000 0.485 164 T N -0.291 114.356 114.554 0.154 0.000 2.909 164 T HA 0.717 5.067 4.350 0.001 0.000 0.286 164 T C -0.309 174.498 174.700 0.178 0.000 1.002 164 T CA -0.708 61.485 62.100 0.156 0.000 1.074 164 T CB 0.742 69.671 68.868 0.101 0.000 0.984 164 T HN 0.329 nan 8.240 nan 0.000 0.495 165 V N 2.428 122.442 119.914 0.167 0.000 2.588 165 V HA 0.481 4.601 4.120 0.001 0.000 0.304 165 V C -2.698 173.461 176.094 0.108 0.000 1.042 165 V CA -2.533 59.854 62.300 0.145 0.000 0.877 165 V CB 1.653 33.572 31.823 0.160 0.000 0.996 165 V HN 0.766 nan 8.190 nan 0.000 0.425 166 P HA 0.314 nan 4.420 nan 0.000 0.276 166 P C -0.383 176.964 177.300 0.077 0.000 1.253 166 P CA 0.119 63.257 63.100 0.063 0.000 0.766 166 P CB 0.953 32.679 31.700 0.043 0.000 0.845 172 H N 0.027 119.111 119.070 0.023 0.000 2.595 172 H HA 0.401 4.958 4.556 0.001 0.000 0.346 172 H C 0.344 175.622 175.328 -0.083 0.000 1.181 172 H CA -0.610 55.428 56.048 -0.016 0.000 1.242 172 H CB 1.674 31.406 29.762 -0.050 0.000 1.652 172 H HN 0.465 nan 8.280 nan 0.000 0.548 173 L N 1.056 122.283 121.223 0.007 0.000 2.043 173 L HA -0.146 4.195 4.340 0.001 0.000 0.212 173 L C 1.200 177.703 176.870 -0.613 0.000 1.075 173 L CA 1.969 56.672 54.840 -0.227 0.000 0.752 173 L CB -0.416 41.601 42.059 -0.071 0.000 0.891 173 L HN 0.529 nan 8.230 nan 0.000 0.432 174 K N -0.874 119.343 120.400 -0.305 0.000 2.476 174 K HA 0.111 4.431 4.320 0.001 0.000 0.196 174 K C 1.673 178.103 176.600 -0.283 0.000 1.025 174 K CA 0.455 56.556 56.287 -0.309 0.000 1.138 174 K CB 0.058 32.478 32.500 -0.132 0.000 0.860 174 K HN 0.323 nan 8.250 nan 0.000 0.515 175 S N 0.706 116.234 115.700 -0.286 0.000 2.474 175 S HA -0.095 4.375 4.470 0.001 0.000 0.235 175 S C 1.096 175.676 174.600 -0.033 0.000 0.997 175 S CA 0.874 59.015 58.200 -0.098 0.000 0.949 175 S CB -0.136 63.112 63.200 0.080 0.000 0.766 175 S HN 0.510 nan 8.310 nan 0.000 0.517 176 F N -0.447 119.491 119.950 -0.020 0.000 2.856 176 F HA 0.558 5.086 4.527 0.001 0.000 0.338 176 F C 0.318 176.091 175.800 -0.046 0.000 1.100 176 F CA -1.538 56.438 58.000 -0.040 0.000 1.150 176 F CB -0.477 38.500 39.000 -0.037 0.000 1.101 176 F HN 0.283 nan 8.300 nan 0.000 0.548 177 C N -0.203 118.963 119.300 -0.223 0.000 3.320 177 C HA 0.933 5.394 4.460 0.001 0.000 0.335 177 C C -0.352 174.559 174.990 -0.133 0.000 1.430 177 C CA -0.135 58.807 59.018 -0.128 0.000 1.271 177 C CB 1.450 29.108 27.740 -0.137 0.000 1.609 177 C HN 0.723 nan 8.230 nan 0.000 0.457 178 S N 0.042 115.695 115.700 -0.078 0.000 2.806 178 S HA 0.670 5.140 4.470 0.001 0.000 0.294 178 S C -1.570 173.011 174.600 -0.032 0.000 1.239 178 S CA -0.699 57.476 58.200 -0.043 0.000 1.052 178 S CB 0.470 63.671 63.200 0.001 0.000 1.332 178 S HN 0.940 nan 8.310 nan 0.000 0.516 179 M N 1.500 121.119 119.600 0.031 0.000 2.180 179 M HA 0.646 5.126 4.480 0.001 0.000 0.350 179 M C 0.633 176.979 176.300 0.077 0.000 1.125 179 M CA -0.629 54.696 55.300 0.043 0.000 1.031 179 M CB 0.611 33.326 32.600 0.191 0.000 1.623 179 M HN 1.008 nan 8.290 nan 0.000 0.451 180 A N 2.041 124.854 122.820 -0.012 0.000 2.348 180 A HA 0.638 4.959 4.320 0.001 0.000 0.224 180 A C 0.855 178.330 177.584 -0.180 0.000 1.227 180 A CA 0.567 52.598 52.037 -0.010 0.000 0.885 180 A CB 0.107 19.097 19.000 -0.017 0.000 0.933 180 A HN 0.937 nan 8.150 nan 0.000 0.506 181 G N -1.172 107.377 108.800 -0.419 0.000 2.317 181 G HA2 0.409 4.370 3.960 0.001 0.000 0.293 181 G HA3 0.409 4.370 3.960 0.001 0.000 0.293 181 G C -3.611 170.970 174.900 -0.532 0.000 1.287 181 G CA -0.756 43.802 45.100 -0.904 0.000 0.850 181 G HN -0.131 nan 8.290 nan 0.000 0.515 182 P HA 0.251 nan 4.420 nan 0.000 0.266 182 P C -0.012 177.101 177.300 -0.312 0.000 1.215 182 P CA 0.225 63.108 63.100 -0.362 0.000 0.763 182 P CB 0.174 31.824 31.700 -0.083 0.000 0.806 183 N N 0.677 119.168 118.700 -0.349 0.000 2.708 183 N HA -0.213 4.527 4.740 0.001 0.000 0.251 183 N C -0.765 174.703 175.510 -0.070 0.000 1.017 183 N CA 0.849 53.841 53.050 -0.097 0.000 0.742 183 N CB -1.264 37.166 38.487 -0.096 0.000 0.943 183 N HN 0.290 nan 8.380 nan 0.000 0.539 184 L N 0.398 121.527 121.223 -0.156 0.000 2.404 184 L HA 0.597 4.938 4.340 0.001 0.000 0.272 184 L C -0.855 175.933 176.870 -0.136 0.000 0.980 184 L CA -0.557 54.206 54.840 -0.128 0.000 0.836 184 L CB 1.243 43.210 42.059 -0.154 0.000 1.238 184 L HN 0.102 nan 8.230 nan 0.000 0.408 185 I N 4.558 125.058 120.570 -0.116 0.000 2.377 185 I HA 0.617 4.788 4.170 0.001 0.000 0.293 185 I C 0.390 176.458 176.117 -0.081 0.000 0.987 185 I CA -0.695 60.529 61.300 -0.127 0.000 1.185 185 I CB 1.902 39.788 38.000 -0.189 0.000 1.341 185 I HN 0.748 nan 8.210 nan 0.000 0.455 186 A N 6.880 129.671 122.820 -0.047 0.000 2.388 186 A HA 0.707 5.028 4.320 0.001 0.000 0.257 186 A C -0.679 176.890 177.584 -0.025 0.000 1.095 186 A CA -0.016 52.010 52.037 -0.018 0.000 0.791 186 A CB 0.536 19.579 19.000 0.073 0.000 1.029 186 A HN 0.639 nan 8.150 nan 0.000 0.489 187 I N 0.653 121.207 120.570 -0.027 0.000 2.775 187 I HA 0.592 4.762 4.170 0.001 0.000 0.295 187 I C 0.427 176.543 176.117 -0.001 0.000 1.287 187 I CA 0.123 61.429 61.300 0.010 0.000 1.029 187 I CB 2.065 40.066 38.000 0.003 0.000 1.282 187 I HN 0.794 nan 8.210 nan 0.000 0.426 188 G N 3.192 112.017 108.800 0.041 0.000 2.537 188 G HA2 0.383 4.343 3.960 0.001 0.000 0.273 188 G HA3 0.383 4.343 3.960 0.001 0.000 0.273 188 G C 0.395 175.281 174.900 -0.023 0.000 1.189 188 G CA 0.036 45.140 45.100 0.007 0.000 0.881 188 G HN 0.669 nan 8.290 nan 0.000 0.535 189 S N -0.139 115.544 115.700 -0.028 0.000 2.368 189 S HA -0.070 4.400 4.470 0.001 0.000 0.224 189 S C 2.018 176.589 174.600 -0.047 0.000 1.029 189 S CA 0.950 59.129 58.200 -0.035 0.000 0.988 189 S CB -0.356 62.830 63.200 -0.024 0.000 0.838 189 S HN 1.060 nan 8.310 nan 0.000 0.462 190 S N 1.701 117.372 115.700 -0.050 0.000 2.542 190 S HA 0.096 4.566 4.470 0.001 0.000 0.287 190 S C 1.144 175.680 174.600 -0.107 0.000 1.315 190 S CA 0.541 58.700 58.200 -0.069 0.000 1.037 190 S CB 0.442 63.601 63.200 -0.069 0.000 0.822 190 S HN 0.521 nan 8.310 nan 0.000 0.513 191 E N 1.708 121.849 120.200 -0.098 0.000 2.338 191 E HA -0.033 4.318 4.350 0.001 0.000 0.197 191 E C 2.030 178.534 176.600 -0.160 0.000 1.007 191 E CA 1.502 57.839 56.400 -0.106 0.000 0.849 191 E CB -1.012 28.642 29.700 -0.075 0.000 0.774 191 E HN 0.781 nan 8.360 nan 0.000 0.506 192 S N -0.428 115.144 115.700 -0.213 0.000 2.470 192 S HA 0.328 4.798 4.470 0.001 0.000 0.225 192 S C 2.258 176.477 174.600 -0.635 0.000 1.006 192 S CA 0.531 58.532 58.200 -0.333 0.000 0.934 192 S CB 0.168 63.195 63.200 -0.288 0.000 0.778 192 S HN 0.775 nan 8.310 nan 0.000 0.517 193 A N 1.641 124.131 122.820 -0.550 0.000 1.858 193 A HA -0.056 4.264 4.320 0.001 0.000 0.215 193 A C 2.124 179.539 177.584 -0.281 0.000 1.320 193 A CA 1.026 52.718 52.037 -0.575 0.000 0.601 193 A CB -1.240 17.641 19.000 -0.200 0.000 0.976 193 A HN 0.327 nan 8.150 nan 0.000 0.470 194 Q N -0.465 119.244 119.800 -0.151 0.000 2.268 194 Q HA -0.223 4.117 4.340 0.001 0.000 0.210 194 Q C 2.605 178.552 176.000 -0.088 0.000 0.988 194 Q CA 2.636 58.385 55.803 -0.089 0.000 0.883 194 Q CB -1.301 27.396 28.738 -0.068 0.000 0.911 194 Q HN 0.894 nan 8.270 nan 0.000 0.430 195 K N 0.449 120.778 120.400 -0.118 0.000 2.002 195 K HA 0.092 4.412 4.320 0.001 0.000 0.209 195 K C 2.379 178.934 176.600 -0.074 0.000 1.048 195 K CA 1.688 57.921 56.287 -0.091 0.000 0.930 195 K CB -1.372 31.066 32.500 -0.104 0.000 0.714 195 K HN 0.547 nan 8.250 nan 0.000 0.438 196 A N 0.508 123.265 122.820 -0.105 0.000 1.933 196 A HA 0.074 4.394 4.320 0.001 0.000 0.218 196 A C 2.424 180.003 177.584 -0.008 0.000 1.175 196 A CA 1.630 53.653 52.037 -0.022 0.000 0.628 196 A CB -0.477 18.549 19.000 0.042 0.000 0.814 196 A HN 0.556 nan 8.150 nan 0.000 0.444 197 L N 0.376 121.585 121.223 -0.022 0.000 1.971 197 L HA -0.227 4.113 4.340 0.001 0.000 0.215 197 L C 2.604 179.438 176.870 -0.060 0.000 1.072 197 L CA 2.758 57.563 54.840 -0.059 0.000 0.758 197 L CB -0.446 41.588 42.059 -0.043 0.000 0.889 197 L HN 0.220 nan 8.230 nan 0.000 0.433 198 K N -0.639 119.741 120.400 -0.034 0.000 2.152 198 K HA -0.139 4.181 4.320 0.001 0.000 0.206 198 K C 2.246 178.848 176.600 0.004 0.000 1.048 198 K CA 1.591 57.870 56.287 -0.013 0.000 0.933 198 K CB -1.762 30.730 32.500 -0.014 0.000 0.721 198 K HN 0.640 nan 8.250 nan 0.000 0.447 199 I N 0.093 120.664 120.570 0.002 0.000 2.252 199 I HA -0.032 4.139 4.170 0.001 0.000 0.245 199 I C 2.450 178.603 176.117 0.059 0.000 1.102 199 I CA 2.054 63.373 61.300 0.031 0.000 1.385 199 I CB -0.971 37.050 38.000 0.034 0.000 1.064 199 I HN 0.307 nan 8.210 nan 0.000 0.414 200 M N 0.145 119.740 119.600 -0.008 0.000 2.132 200 M HA -0.171 4.309 4.480 0.001 0.000 0.263 200 M C 2.806 179.149 176.300 0.072 0.000 1.065 200 M CA 2.195 57.454 55.300 -0.069 0.000 1.122 200 M CB -0.627 31.596 32.600 -0.628 0.000 1.365 200 M HN 0.701 nan 8.290 nan 0.000 0.411 201 Q N 0.616 120.433 119.800 0.028 0.000 2.119 201 Q HA -0.200 4.140 4.340 0.001 0.000 0.201 201 Q C 1.671 177.735 176.000 0.108 0.000 0.972 201 Q CA 1.862 57.721 55.803 0.094 0.000 0.847 201 Q CB -1.013 27.755 28.738 0.050 0.000 0.903 201 Q HN 0.683 nan 8.270 nan 0.000 0.433 202 Q N -0.891 118.957 119.800 0.080 0.000 1.993 202 Q HA -0.102 4.239 4.340 0.001 0.000 0.202 202 Q C 2.650 178.705 176.000 0.092 0.000 0.984 202 Q CA 2.459 58.304 55.803 0.070 0.000 0.837 202 Q CB -0.396 28.373 28.738 0.052 0.000 0.902 202 Q HN 0.757 nan 8.270 nan 0.000 0.423 203 M N 0.152 119.830 119.600 0.131 0.000 2.530 203 M HA -0.025 4.455 4.480 0.001 0.000 0.261 203 M C 1.277 177.669 176.300 0.153 0.000 1.067 203 M CA 1.272 56.662 55.300 0.149 0.000 1.071 203 M CB -0.781 31.946 32.600 0.212 0.000 1.405 203 M HN 0.042 nan 8.290 nan 0.000 0.478 204 S N 0.016 115.828 115.700 0.188 0.000 2.499 204 S HA 0.483 4.954 4.470 0.001 0.000 0.279 204 S C 1.239 175.834 174.600 -0.008 0.000 1.219 204 S CA 0.306 58.608 58.200 0.170 0.000 1.062 204 S CB 0.579 64.007 63.200 0.380 0.000 0.978 204 S HN 0.705 nan 8.310 nan 0.000 0.489 205 D N 3.272 123.564 120.400 -0.181 0.000 2.097 205 D HA -0.036 4.605 4.640 0.001 0.000 0.195 205 D C 0.534 176.656 176.300 -0.298 0.000 0.989 205 D CA 1.542 55.368 54.000 -0.289 0.000 0.827 205 D CB -0.831 39.710 40.800 -0.432 0.000 0.966 205 D HN 0.884 nan 8.370 nan 0.000 0.456 206 H N -1.940 117.062 119.070 -0.112 0.000 2.547 206 H HA 0.632 5.188 4.556 0.001 0.000 0.362 206 H C 0.845 176.020 175.328 -0.254 0.000 1.181 206 H CA 0.037 55.931 56.048 -0.258 0.000 1.376 206 H CB 0.881 30.332 29.762 -0.518 0.000 1.488 206 H HN 0.439 nan 8.280 nan 0.000 0.583 207 R N 1.868 122.300 120.500 -0.114 0.000 2.287 207 R HA 0.268 4.609 4.340 0.001 0.000 0.316 207 R C -1.197 175.041 176.300 -0.103 0.000 1.050 207 R CA -0.760 55.301 56.100 -0.065 0.000 0.983 207 R CB -1.093 29.193 30.300 -0.023 0.000 1.140 207 R HN 0.616 nan 8.270 nan 0.000 0.528 208 Y N 0.536 120.844 120.300 0.012 0.000 2.296 208 Y HA 0.238 4.788 4.550 0.001 0.000 0.343 208 Y C 0.850 176.718 175.900 -0.052 0.000 1.292 208 Y CA 0.066 58.142 58.100 -0.040 0.000 1.490 208 Y CB 0.898 39.327 38.460 -0.051 0.000 1.359 208 Y HN 0.546 nan 8.280 nan 0.000 0.599 209 D N 0.213 120.674 120.400 0.101 0.000 2.217 209 D HA 0.480 5.121 4.640 0.001 0.000 0.248 209 D C -0.356 175.944 176.300 -0.000 0.000 1.008 209 D CA -0.379 53.635 54.000 0.025 0.000 0.914 209 D CB 1.559 42.352 40.800 -0.012 0.000 1.182 209 D HN 0.562 nan 8.370 nan 0.000 0.451 210 K N 0.531 120.918 120.400 -0.023 0.000 2.281 210 K HA 0.620 4.940 4.320 0.001 0.000 0.242 210 K C -1.106 175.454 176.600 -0.067 0.000 0.971 210 K CA -0.803 55.456 56.287 -0.047 0.000 0.834 210 K CB 1.465 33.941 32.500 -0.040 0.000 1.181 210 K HN 0.331 nan 8.250 nan 0.000 0.435 211 L N 1.693 122.864 121.223 -0.086 0.000 2.417 211 L HA 0.395 4.736 4.340 0.001 0.000 0.259 211 L C -0.565 176.217 176.870 -0.147 0.000 1.023 211 L CA 0.045 54.810 54.840 -0.125 0.000 0.901 211 L CB 1.391 43.364 42.059 -0.144 0.000 1.227 211 L HN 0.706 nan 8.230 nan 0.000 0.454 212 T N 4.009 118.486 114.554 -0.129 0.000 2.739 212 T HA 0.430 4.780 4.350 0.001 0.000 0.298 212 T C 0.235 174.848 174.700 -0.144 0.000 0.929 212 T CA -0.416 61.617 62.100 -0.111 0.000 1.014 212 T CB 0.401 69.224 68.868 -0.074 0.000 0.914 212 T HN 0.384 nan 8.240 nan 0.000 0.509 213 V N 2.981 122.799 119.914 -0.160 0.000 2.686 213 V HA 0.309 4.429 4.120 0.001 0.000 0.295 213 V C -1.743 174.306 176.094 -0.074 0.000 1.057 213 V CA -2.197 60.006 62.300 -0.162 0.000 1.012 213 V CB 0.914 32.619 31.823 -0.196 0.000 1.006 213 V HN 0.380 nan 8.190 nan 0.000 0.477 214 P HA -0.077 nan 4.420 nan 0.000 0.215 214 P C -0.028 177.286 177.300 0.023 0.000 1.153 214 P CA 1.347 64.447 63.100 0.000 0.000 0.853 214 P CB 0.042 31.757 31.700 0.026 0.000 0.788 215 D N -0.407 120.018 120.400 0.042 0.000 2.280 215 D HA 0.067 4.707 4.640 0.001 0.000 0.236 215 D C 0.313 176.564 176.300 -0.081 0.000 1.082 215 D CA -0.224 53.811 54.000 0.058 0.000 0.834 215 D CB 0.954 41.926 40.800 0.286 0.000 1.100 215 D HN -0.062 nan 8.370 nan 0.000 0.486 216 D N 1.034 121.415 120.400 -0.030 0.000 2.221 216 D HA -0.103 4.537 4.640 0.001 0.000 0.204 216 D C 1.755 178.024 176.300 -0.052 0.000 0.982 216 D CA 0.745 54.742 54.000 -0.006 0.000 0.857 216 D CB 0.294 41.126 40.800 0.054 0.000 0.934 216 D HN 0.405 nan 8.370 nan 0.000 0.475 217 I N -0.065 120.377 120.570 -0.213 0.000 3.030 217 I HA 0.049 4.220 4.170 0.001 0.000 0.270 217 I C 1.908 177.808 176.117 -0.362 0.000 1.211 217 I CA 0.384 61.533 61.300 -0.252 0.000 1.479 217 I CB -0.833 37.044 38.000 -0.204 0.000 1.105 217 I HN -0.093 nan 8.210 nan 0.000 0.447 218 A N 0.624 123.125 122.820 -0.532 0.000 2.251 218 A HA 0.381 4.701 4.320 0.001 0.000 0.209 218 A C 2.152 179.758 177.584 0.037 0.000 1.187 218 A CA 0.820 52.697 52.037 -0.268 0.000 0.823 218 A CB -0.315 18.529 19.000 -0.260 0.000 0.846 218 A HN 0.305 nan 8.150 nan 0.000 0.486 219 A N -0.153 122.660 122.820 -0.011 0.000 2.218 219 A HA 0.080 4.400 4.320 0.001 0.000 0.209 219 A C 0.982 178.594 177.584 0.046 0.000 1.168 219 A CA -0.012 52.059 52.037 0.057 0.000 0.804 219 A CB -0.242 18.773 19.000 0.027 0.000 0.834 219 A HN 0.457 nan 8.150 nan 0.000 0.482 220 N N 1.134 119.837 118.700 0.005 0.000 2.437 220 N HA 0.315 5.055 4.740 0.001 0.000 0.243 220 N C -0.550 174.976 175.510 0.028 0.000 1.041 220 N CA 0.230 53.279 53.050 -0.003 0.000 0.940 220 N CB 0.675 39.140 38.487 -0.037 0.000 1.133 220 N HN 0.513 nan 8.380 nan 0.000 0.506 221 C N 2.493 121.816 119.300 0.040 0.000 3.108 221 C HA 0.694 5.155 4.460 0.001 0.000 0.321 221 C C -0.175 174.844 174.990 0.047 0.000 1.357 221 C CA -1.083 57.949 59.018 0.023 0.000 1.562 221 C CB 0.519 28.238 27.740 -0.035 0.000 2.003 221 C HN 0.548 nan 8.230 nan 0.000 0.460 222 I N 1.588 122.179 120.570 0.035 0.000 2.382 222 I HA 0.302 4.472 4.170 0.001 0.000 0.286 222 I C -1.152 174.993 176.117 0.047 0.000 1.002 222 I CA -0.243 61.080 61.300 0.039 0.000 1.135 222 I CB 1.189 39.186 38.000 -0.005 0.000 1.288 222 I HN 0.772 nan 8.210 nan 0.000 0.448 223 Y N 7.940 128.234 120.300 -0.010 0.000 2.326 223 Y HA 0.671 5.221 4.550 0.001 0.000 0.337 223 Y C -1.357 174.513 175.900 -0.051 0.000 1.023 223 Y CA -0.490 57.616 58.100 0.011 0.000 1.143 223 Y CB 0.976 39.480 38.460 0.074 0.000 1.183 223 Y HN 0.408 nan 8.280 nan 0.000 0.485 224 L N 6.342 126.967 121.223 -0.997 0.000 2.385 224 L HA 0.362 4.703 4.340 0.001 0.000 0.273 224 L C -0.525 175.728 176.870 -1.029 0.000 0.990 224 L CA -0.817 53.515 54.840 -0.847 0.000 0.821 224 L CB 1.742 43.557 42.059 -0.408 0.000 1.279 224 L HN 0.652 nan 8.230 nan 0.000 0.412 225 N N 3.914 122.221 118.700 -0.655 0.000 2.406 225 N HA 0.244 4.984 4.740 0.001 0.000 0.251 225 N C -1.120 174.263 175.510 -0.211 0.000 1.069 225 N CA -0.292 52.596 53.050 -0.270 0.000 0.947 225 N CB 0.735 39.187 38.487 -0.060 0.000 1.111 225 N HN 0.350 nan 8.380 nan 0.000 0.497 226 I N 5.135 125.596 120.570 -0.180 0.000 2.377 226 I HA 0.358 4.529 4.170 0.001 0.000 0.293 226 I C -1.987 174.069 176.117 -0.101 0.000 0.987 226 I CA -2.674 58.542 61.300 -0.139 0.000 1.185 226 I CB 1.167 39.087 38.000 -0.134 0.000 1.341 226 I HN 0.274 nan 8.210 nan 0.000 0.455 227 P HA 0.036 nan 4.420 nan 0.000 0.260 227 P C 0.215 177.484 177.300 -0.053 0.000 1.172 227 P CA 0.630 63.696 63.100 -0.056 0.000 0.760 227 P CB 0.240 31.913 31.700 -0.044 0.000 0.773 228 N N 0.128 118.800 118.700 -0.046 0.000 2.936 228 N HA -0.241 4.499 4.740 0.001 0.000 0.236 228 N C 0.948 176.427 175.510 -0.051 0.000 0.930 228 N CA 2.195 55.220 53.050 -0.041 0.000 0.966 228 N CB -1.531 36.937 38.487 -0.032 0.000 1.090 228 N HN 0.570 nan 8.380 nan 0.000 0.592 229 K N 0.560 120.920 120.400 -0.067 0.000 2.399 229 K HA 0.543 4.864 4.320 0.001 0.000 0.196 229 K C 1.381 177.918 176.600 -0.105 0.000 1.117 229 K CA 2.129 58.373 56.287 -0.072 0.000 0.965 229 K CB -0.046 32.415 32.500 -0.065 0.000 0.983 229 K HN 0.913 nan 8.250 nan 0.000 0.531 230 G N 0.509 109.229 108.800 -0.134 0.000 2.520 230 G HA2 -0.198 3.762 3.960 0.001 0.000 0.248 230 G HA3 -0.198 3.762 3.960 0.001 0.000 0.248 230 G C -0.449 174.345 174.900 -0.177 0.000 1.161 230 G CA 0.026 44.992 45.100 -0.223 0.000 0.946 230 G HN 0.757 nan 8.290 nan 0.000 0.565 231 H N 0.473 119.478 119.070 -0.108 0.000 2.848 231 H HA 0.493 5.049 4.556 0.000 0.000 0.317 231 H C 0.157 175.409 175.328 -0.127 0.000 1.046 231 H CA 0.599 56.567 56.048 -0.134 0.000 1.470 231 H CB 0.738 30.124 29.762 -0.628 0.000 1.483 231 H HN 0.531 nan 8.280 nan 0.000 0.548 232 V N 5.568 125.476 119.914 -0.010 0.000 2.577 232 V HA 0.203 4.323 4.120 0.001 0.000 0.303 232 V C -0.465 175.638 176.094 0.015 0.000 1.042 232 V CA -0.753 61.545 62.300 -0.004 0.000 0.872 232 V CB 2.366 34.123 31.823 -0.110 0.000 0.998 232 V HN 0.412 nan 8.190 nan 0.000 0.423 233 L N 5.714 127.014 121.223 0.128 0.000 2.376 233 L HA 0.620 4.961 4.340 0.001 0.000 0.275 233 L C -0.718 176.172 176.870 0.033 0.000 0.987 233 L CA -0.142 54.746 54.840 0.081 0.000 0.828 233 L CB 1.732 43.832 42.059 0.067 0.000 1.249 233 L HN 0.539 nan 8.230 nan 0.000 0.409 234 L N 5.555 126.775 121.223 -0.005 0.000 2.290 234 L HA 0.467 4.807 4.340 0.001 0.000 0.284 234 L C -0.369 176.505 176.870 0.006 0.000 1.078 234 L CA -0.486 54.354 54.840 -0.000 0.000 0.815 234 L CB 0.377 42.400 42.059 -0.061 0.000 1.162 234 L HN 0.806 nan 8.230 nan 0.000 0.435 235 H N 1.103 120.040 119.070 -0.222 0.000 2.941 235 H HA 0.627 5.185 4.556 0.003 0.000 0.344 235 H C -0.806 174.465 175.328 -0.096 0.000 1.235 235 H CA -1.388 54.483 56.048 -0.295 0.000 1.149 235 H CB 1.032 30.313 29.762 -0.802 0.000 1.885 235 H HN 0.291 nan 8.280 nan 0.000 0.558 236 R N 1.132 121.598 120.500 -0.056 0.000 2.543 236 R HA 0.165 4.505 4.340 0.001 0.000 0.277 236 R C 0.206 176.482 176.300 -0.039 0.000 1.074 236 R CA 0.045 56.155 56.100 0.016 0.000 1.076 236 R CB 0.603 31.019 30.300 0.193 0.000 0.993 236 R HN 0.937 nan 8.270 nan 0.000 0.459 237 T N -0.353 114.180 114.554 -0.034 0.000 2.734 237 T HA 0.083 4.433 4.350 0.001 0.000 0.314 237 T C -1.485 173.243 174.700 0.046 0.000 1.057 237 T CA -1.056 61.019 62.100 -0.042 0.000 1.047 237 T CB 0.471 69.326 68.868 -0.023 0.000 0.991 237 T HN 0.363 nan 8.240 nan 0.000 0.540 238 P HA 0.156 nan 4.420 nan 0.000 0.245 238 P C 1.030 178.356 177.300 0.042 0.000 1.212 238 P CA 0.055 63.198 63.100 0.072 0.000 0.774 238 P CB 0.042 31.782 31.700 0.068 0.000 0.999 239 E N 0.650 120.863 120.200 0.022 0.000 2.014 239 E HA -0.134 4.216 4.350 0.001 0.000 0.190 239 E C 1.954 178.534 176.600 -0.033 0.000 0.980 239 E CA 1.184 57.581 56.400 -0.004 0.000 0.807 239 E CB -1.137 28.558 29.700 -0.008 0.000 0.770 239 E HN 0.531 nan 8.360 nan 0.000 0.451 240 E N -0.871 119.315 120.200 -0.024 0.000 2.051 240 E HA -0.103 4.248 4.350 0.001 0.000 0.192 240 E C 0.055 176.445 176.600 -0.350 0.000 0.991 240 E CA 1.080 57.399 56.400 -0.134 0.000 0.799 240 E CB -0.008 29.718 29.700 0.042 0.000 0.748 240 E HN 0.423 nan 8.360 nan 0.000 0.449 241 Y N -0.904 119.428 120.300 0.053 0.000 2.592 241 Y HA 0.203 4.753 4.550 -0.000 0.000 0.354 241 Y C -2.132 173.814 175.900 0.076 0.000 1.063 241 Y CA -1.871 56.270 58.100 0.067 0.000 1.205 241 Y CB 1.536 40.050 38.460 0.090 0.000 1.106 241 Y HN 0.042 nan 8.280 nan 0.000 0.649 242 P HA -0.117 nan 4.420 nan 0.000 0.217 242 P C 1.324 178.688 177.300 0.107 0.000 1.154 242 P CA 1.317 64.478 63.100 0.102 0.000 0.841 242 P CB 0.557 32.287 31.700 0.050 0.000 0.788 243 E N -0.515 119.743 120.200 0.097 0.000 2.333 243 E HA -0.063 4.288 4.350 0.001 0.000 0.198 243 E C 1.659 178.303 176.600 0.073 0.000 1.007 243 E CA 0.877 57.321 56.400 0.073 0.000 0.845 243 E CB -0.280 29.455 29.700 0.059 0.000 0.766 243 E HN 0.233 nan 8.360 nan 0.000 0.507 244 S N -0.088 115.690 115.700 0.130 0.000 2.456 244 S HA 0.096 4.566 4.470 0.001 0.000 0.224 244 S C 1.846 176.551 174.600 0.174 0.000 1.035 244 S CA 0.457 58.720 58.200 0.105 0.000 0.940 244 S CB 0.402 63.702 63.200 0.167 0.000 0.799 244 S HN 0.305 nan 8.310 nan 0.000 0.508 245 A N 1.414 124.395 122.820 0.268 0.000 2.209 245 A HA 0.174 4.494 4.320 0.001 0.000 0.212 245 A C 1.975 179.690 177.584 0.219 0.000 1.158 245 A CA 1.420 53.668 52.037 0.352 0.000 0.742 245 A CB -0.637 18.533 19.000 0.283 0.000 0.790 245 A HN 0.455 nan 8.150 nan 0.000 0.472 246 K N -0.764 119.708 120.400 0.119 0.000 2.137 246 K HA 0.215 4.536 4.320 0.001 0.000 0.202 246 K C 1.881 178.491 176.600 0.017 0.000 1.052 246 K CA 1.220 57.546 56.287 0.064 0.000 0.961 246 K CB -1.173 31.351 32.500 0.040 0.000 0.741 246 K HN 0.256 nan 8.250 nan 0.000 0.452 247 V N 0.232 120.115 119.914 -0.051 0.000 2.407 247 V HA -0.229 3.891 4.120 0.001 0.000 0.248 247 V C 2.339 178.315 176.094 -0.196 0.000 1.055 247 V CA 1.564 63.762 62.300 -0.169 0.000 1.049 247 V CB -0.690 30.945 31.823 -0.314 0.000 0.662 247 V HN 0.661 nan 8.190 nan 0.000 0.455 248 Y N 0.674 120.926 120.300 -0.081 0.000 2.243 248 Y HA -0.098 4.453 4.550 0.002 0.000 0.293 248 Y C 2.772 178.580 175.900 -0.153 0.000 1.124 248 Y CA 1.236 59.211 58.100 -0.210 0.000 1.159 248 Y CB -0.509 37.670 38.460 -0.469 0.000 1.008 248 Y HN 0.338 nan 8.280 nan 0.000 0.527 249 E N 1.216 121.473 120.200 0.095 0.000 2.333 249 E HA -0.218 4.132 4.350 0.001 0.000 0.200 249 E C 1.743 178.370 176.600 0.046 0.000 1.010 249 E CA 1.651 58.097 56.400 0.077 0.000 0.841 249 E CB -1.150 28.604 29.700 0.090 0.000 0.757 249 E HN 0.559 nan 8.360 nan 0.000 0.508 250 K N 0.112 120.522 120.400 0.017 0.000 2.522 250 K HA 0.479 4.800 4.320 0.001 0.000 0.194 250 K C 0.939 177.545 176.600 0.010 0.000 1.026 250 K CA 0.430 56.719 56.287 0.004 0.000 1.119 250 K CB -0.628 31.858 32.500 -0.023 0.000 0.856 250 K HN 0.487 nan 8.250 nan 0.000 0.513 251 L N 1.719 122.957 121.223 0.024 0.000 2.302 251 L HA 0.218 4.558 4.340 0.001 0.000 0.285 251 L C 2.073 179.025 176.870 0.136 0.000 1.090 251 L CA -0.400 54.480 54.840 0.066 0.000 0.866 251 L CB 0.859 42.897 42.059 -0.036 0.000 1.244 251 L HN 0.407 nan 8.230 nan 0.000 0.435 252 K N 1.412 121.884 120.400 0.120 0.000 2.057 252 K HA -0.135 4.186 4.320 0.001 0.000 0.207 252 K C 1.163 177.835 176.600 0.120 0.000 1.049 252 K CA 1.615 57.963 56.287 0.101 0.000 0.931 252 K CB -0.236 32.308 32.500 0.073 0.000 0.714 252 K HN 0.571 nan 8.250 nan 0.000 0.440 253 D N -0.840 119.659 120.400 0.164 0.000 2.339 253 D HA 0.097 4.737 4.640 0.001 0.000 0.217 253 D C -0.483 175.892 176.300 0.125 0.000 1.050 253 D CA -0.005 54.075 54.000 0.133 0.000 0.856 253 D CB 0.044 40.932 40.800 0.146 0.000 0.922 253 D HN 0.619 nan 8.370 nan 0.000 0.518 254 H N 0.163 119.313 119.070 0.134 0.000 2.467 254 H HA 0.267 4.822 4.556 -0.000 0.000 0.331 254 H C 0.235 175.617 175.328 0.091 0.000 1.120 254 H CA -0.262 55.873 56.048 0.146 0.000 1.270 254 H CB 1.563 31.392 29.762 0.112 0.000 1.466 254 H HN -0.185 nan 8.280 nan 0.000 0.504 255 M N 5.211 124.917 119.600 0.176 0.000 2.923 255 M HA 0.182 4.662 4.480 0.001 0.000 0.311 255 M C -1.267 175.108 176.300 0.124 0.000 1.376 255 M CA -0.459 54.907 55.300 0.110 0.000 1.468 255 M CB -0.549 32.078 32.600 0.045 0.000 1.151 255 M HN 0.464 nan 8.290 nan 0.000 0.517 256 L N 4.752 126.056 121.223 0.135 0.000 2.418 256 L HA 0.310 4.650 4.340 0.001 0.000 0.274 256 L C -0.399 176.587 176.870 0.194 0.000 1.135 256 L CA 0.195 55.111 54.840 0.126 0.000 0.870 256 L CB 0.037 42.119 42.059 0.038 0.000 1.154 256 L HN 0.507 nan 8.230 nan 0.000 0.462 257 I N 5.207 125.888 120.570 0.184 0.000 2.362 257 I HA 0.345 4.516 4.170 0.001 0.000 0.289 257 I C -2.237 173.833 176.117 -0.079 0.000 0.994 257 I CA -2.006 59.334 61.300 0.066 0.000 1.158 257 I CB 1.717 39.715 38.000 -0.003 0.000 1.315 257 I HN 0.355 nan 8.210 nan 0.000 0.451 258 P HA 0.222 nan 4.420 nan 0.000 0.282 258 P C -0.908 176.278 177.300 -0.191 0.000 1.262 258 P CA -0.182 62.681 63.100 -0.395 0.000 0.773 258 P CB 0.993 32.546 31.700 -0.246 0.000 0.879 259 V N 3.333 123.144 119.914 -0.171 0.000 2.709 259 V HA 0.323 4.443 4.120 0.001 0.000 0.308 259 V C 0.028 176.123 176.094 0.001 0.000 1.062 259 V CA -0.448 61.828 62.300 -0.040 0.000 0.901 259 V CB 2.301 34.134 31.823 0.017 0.000 1.003 259 V HN 0.379 nan 8.190 nan 0.000 0.425 260 S N 3.864 119.585 115.700 0.033 0.000 2.525 260 S HA 0.578 5.049 4.470 0.001 0.000 0.278 260 S C 0.162 174.806 174.600 0.072 0.000 1.234 260 S CA -0.310 57.918 58.200 0.047 0.000 1.058 260 S CB 1.082 64.302 63.200 0.033 0.000 0.983 260 S HN 0.722 nan 8.310 nan 0.000 0.495 261 M N 2.919 122.566 119.600 0.078 0.000 2.821 261 M HA 0.171 4.652 4.480 0.001 0.000 0.432 261 M C 1.249 177.599 176.300 0.082 0.000 1.291 261 M CA -0.034 55.313 55.300 0.078 0.000 0.838 261 M CB -0.386 32.261 32.600 0.079 0.000 1.505 261 M HN 0.593 nan 8.290 nan 0.000 0.523 262 S N -1.049 114.694 115.700 0.071 0.000 2.399 262 S HA -0.067 4.403 4.470 0.001 0.000 0.231 262 S C 1.536 176.167 174.600 0.051 0.000 1.022 262 S CA 1.135 59.371 58.200 0.060 0.000 0.983 262 S CB -0.202 63.016 63.200 0.031 0.000 0.803 262 S HN 0.481 nan 8.310 nan 0.000 0.480 263 E N 1.732 121.961 120.200 0.048 0.000 2.046 263 E HA 0.103 4.454 4.350 0.001 0.000 0.190 263 E C 2.151 178.791 176.600 0.067 0.000 0.982 263 E CA 0.823 57.249 56.400 0.045 0.000 0.800 263 E CB -0.489 29.231 29.700 0.032 0.000 0.756 263 E HN 0.541 nan 8.360 nan 0.000 0.449 264 L N 0.831 122.110 121.223 0.093 0.000 2.217 264 L HA -0.095 4.245 4.340 0.001 0.000 0.211 264 L C 2.470 179.418 176.870 0.129 0.000 1.107 264 L CA 0.743 55.685 54.840 0.170 0.000 0.783 264 L CB -0.306 41.905 42.059 0.253 0.000 0.919 264 L HN 0.166 nan 8.230 nan 0.000 0.442 265 E N 0.981 121.232 120.200 0.084 0.000 2.209 265 E HA -0.249 4.102 4.350 0.001 0.000 0.196 265 E C 1.905 178.530 176.600 0.042 0.000 0.993 265 E CA 1.085 57.518 56.400 0.056 0.000 0.819 265 E CB 0.169 29.926 29.700 0.095 0.000 0.745 265 E HN 0.421 nan 8.360 nan 0.000 0.477 266 K N -0.112 120.318 120.400 0.050 0.000 2.280 266 K HA -0.099 4.221 4.320 0.001 0.000 0.202 266 K C 1.568 178.190 176.600 0.037 0.000 1.047 266 K CA 1.259 57.569 56.287 0.039 0.000 0.942 266 K CB 0.229 32.751 32.500 0.036 0.000 0.739 266 K HN 0.155 nan 8.250 nan 0.000 0.457 267 V N -2.379 117.565 119.914 0.050 0.000 3.043 267 V HA 0.177 4.297 4.120 0.001 0.000 0.357 267 V C -0.743 175.304 176.094 -0.077 0.000 1.372 267 V CA -0.455 61.872 62.300 0.044 0.000 1.214 267 V CB -0.295 31.613 31.823 0.142 0.000 1.224 267 V HN 0.189 nan 8.190 nan 0.000 0.507 268 D N -0.073 120.268 120.400 -0.099 0.000 3.041 268 D HA -0.132 4.508 4.640 0.001 0.000 0.220 268 D C 0.769 176.818 176.300 -0.418 0.000 1.157 268 D CA 1.419 55.309 54.000 -0.184 0.000 0.876 268 D CB -1.375 39.336 40.800 -0.148 0.000 1.107 268 D HN 0.870 nan 8.370 nan 0.000 0.422 269 G N 0.330 108.860 108.800 -0.451 0.000 2.327 269 G HA2 0.556 4.516 3.960 0.001 0.000 0.302 269 G HA3 0.556 4.516 3.960 0.001 0.000 0.302 269 G C 0.472 175.291 174.900 -0.135 0.000 1.113 269 G CA -0.470 44.269 45.100 -0.601 0.000 0.921 269 G HN 0.148 nan 8.290 nan 0.000 0.425 270 L N 1.736 122.877 121.223 -0.136 0.000 2.391 270 L HA 0.460 4.800 4.340 0.001 0.000 0.266 270 L C 1.610 178.488 176.870 0.014 0.000 1.035 270 L CA -1.115 53.704 54.840 -0.034 0.000 0.877 270 L CB 0.823 42.849 42.059 -0.054 0.000 1.504 270 L HN 0.359 nan 8.230 nan 0.000 0.503 271 L N -0.064 121.193 121.223 0.057 0.000 1.970 271 L HA -0.196 4.144 4.340 0.001 0.000 0.212 271 L C 2.733 179.713 176.870 0.183 0.000 1.071 271 L CA 2.202 57.137 54.840 0.158 0.000 0.751 271 L CB -0.758 41.410 42.059 0.182 0.000 0.889 271 L HN 0.992 nan 8.230 nan 0.000 0.432 272 T N -3.211 111.408 114.554 0.109 0.000 2.849 272 T HA -0.204 4.147 4.350 0.001 0.000 0.270 272 T C 1.851 176.614 174.700 0.105 0.000 1.066 272 T CA 1.371 63.536 62.100 0.108 0.000 1.130 272 T CB -1.075 67.825 68.868 0.055 0.000 0.864 272 T HN 0.412 nan 8.240 nan 0.000 0.481 273 C N 0.780 120.117 119.300 0.061 0.000 2.419 273 C HA 0.059 4.519 4.460 0.001 0.000 0.281 273 C C 2.807 177.919 174.990 0.203 0.000 1.336 273 C CA -0.211 58.857 59.018 0.084 0.000 1.770 273 C CB -1.692 26.025 27.740 -0.039 0.000 1.929 273 C HN 0.672 nan 8.230 nan 0.000 0.509 274 C N 1.676 121.065 119.300 0.148 0.000 2.673 274 C HA 0.264 4.724 4.460 0.001 0.000 0.274 274 C C 1.168 176.286 174.990 0.213 0.000 1.276 274 C CA -0.014 59.061 59.018 0.095 0.000 1.701 274 C CB -2.268 25.306 27.740 -0.276 0.000 1.836 274 C HN 0.779 nan 8.230 nan 0.000 0.596 275 S N -1.187 114.661 115.700 0.246 0.000 2.556 275 S HA 0.701 5.172 4.470 0.001 0.000 0.271 275 S C -1.305 173.379 174.600 0.140 0.000 1.135 275 S CA -0.518 57.810 58.200 0.213 0.000 0.858 275 S CB 1.505 64.851 63.200 0.244 0.000 1.114 275 S HN -0.102 nan 8.310 nan 0.000 0.468 276 V N 2.667 122.646 119.914 0.109 0.000 2.384 276 V HA 0.456 4.576 4.120 0.001 0.000 0.287 276 V C -0.514 175.621 176.094 0.070 0.000 1.020 276 V CA -0.585 61.766 62.300 0.085 0.000 0.850 276 V CB 1.033 32.901 31.823 0.076 0.000 0.987 276 V HN 0.827 nan 8.190 nan 0.000 0.436 277 L N 6.301 127.556 121.223 0.054 0.000 2.343 277 L HA 0.682 5.023 4.340 0.001 0.000 0.275 277 L C -0.676 176.213 176.870 0.032 0.000 1.056 277 L CA -0.480 54.380 54.840 0.034 0.000 0.804 277 L CB 1.704 43.764 42.059 0.002 0.000 1.203 277 L HN 0.470 nan 8.230 nan 0.000 0.440 278 I N 2.013 122.608 120.570 0.042 0.000 2.644 278 I HA 0.245 4.415 4.170 0.001 0.000 0.291 278 I C -0.754 175.393 176.117 0.050 0.000 1.180 278 I CA -0.422 60.898 61.300 0.034 0.000 1.040 278 I CB 2.262 40.273 38.000 0.017 0.000 1.255 278 I HN 0.431 nan 8.210 nan 0.000 0.422 279 N N 4.923 123.642 118.700 0.031 0.000 2.609 279 N HA 0.431 5.171 4.740 0.001 0.000 0.234 279 N C -0.662 174.871 175.510 0.039 0.000 1.001 279 N CA -0.267 52.809 53.050 0.043 0.000 0.926 279 N CB 0.935 39.440 38.487 0.030 0.000 1.130 279 N HN 0.642 nan 8.380 nan 0.000 0.510 280 K N 0.766 121.197 120.400 0.051 0.000 2.234 280 K HA 0.703 5.024 4.320 0.001 0.000 0.277 280 K C 0.345 176.974 176.600 0.049 0.000 1.038 280 K CA -0.514 55.779 56.287 0.010 0.000 0.888 280 K CB 0.242 32.682 32.500 -0.101 0.000 1.091 280 K HN 0.742 nan 8.250 nan 0.000 0.467 281 K N 0.000 120.423 120.400 0.038 0.000 2.780 281 K HA 0.000 4.320 4.320 0.001 0.000 0.191 281 K CA 0.000 56.314 56.287 0.045 0.000 0.838 281 K CB 0.000 32.529 32.500 0.048 0.000 1.064 281 K HN 0.000 nan 8.250 nan 0.000 0.543