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 1ajr_1_B DATA FIRST_RESID 1 DATA SEQUENCE APPSVFAEVP QAQPVLVFKL IADFREDPDP RKVNLGVGAY RTDDCQPWVL DATA SEQUENCE PVVRKVEQRI ANNSSLNHEY LPILGLAEFR TCASRLALGD DSPALQEKRV DATA SEQUENCE GGVQSLGGTG ALRIGAEFLA RWYNGTNNKD TPVYVSSPTW ENHNGVFTTA DATA SEQUENCE GFKDIRSYRY WDTEKRGLDL QGFLSDLENA PEFSIFVLHA CAHNPTGTDP DATA SEQUENCE TPEQWKQIAS VMKRRFLFPF FDSAYQGFAS GNLEKDAWAI RYFVSEGFEL DATA SEQUENCE FCAQSFSXNF GLYNERVGNL TVVAKEPDSI LRVLSQMQKI VRVTWSNPPA DATA SEQUENCE QGARIVARTL SDPELFHEWT GNVKTMADRI LSMRSELRAR LEALKTPGTW DATA SEQUENCE NHITDQIGMF SFTGLNPKQV EYLINQKHIY LLPSGRINMC GLTTKNLDYV DATA SEQUENCE ATSIHEAVTK IQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.575 177.584 -0.015 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 2 P HA 0.213 nan 4.420 nan 0.000 0.259 2 P C -2.070 175.211 177.300 -0.032 0.000 1.163 2 P CA 0.116 63.199 63.100 -0.029 0.000 0.760 2 P CB -0.238 31.441 31.700 -0.035 0.000 0.762 3 P HA 0.021 nan 4.420 nan 0.000 0.272 3 P C -0.067 177.200 177.300 -0.053 0.000 1.240 3 P CA -0.325 62.757 63.100 -0.029 0.000 0.791 3 P CB 0.567 32.255 31.700 -0.021 0.000 0.978 4 S N -0.246 115.427 115.700 -0.044 0.000 2.563 4 S HA 0.006 4.475 4.470 -0.001 0.000 0.284 4 S C 1.485 175.982 174.600 -0.172 0.000 1.331 4 S CA -0.291 57.856 58.200 -0.089 0.000 1.047 4 S CB -0.123 63.082 63.200 0.008 0.000 0.859 4 S HN 0.326 nan 8.310 nan 0.000 0.514 5 V N 2.850 122.531 119.914 -0.389 0.000 3.078 5 V HA 0.070 4.190 4.120 -0.001 0.000 0.265 5 V C 1.007 176.867 176.094 -0.390 0.000 1.122 5 V CA 1.242 63.270 62.300 -0.454 0.000 1.141 5 V CB -1.230 30.225 31.823 -0.613 0.000 0.735 5 V HN 0.800 nan 8.190 nan 0.000 0.498 6 F N 0.699 120.649 119.950 0.000 0.000 2.664 6 F HA 0.705 5.232 4.527 -0.001 0.000 0.303 6 F C 2.240 178.040 175.800 0.000 0.000 1.092 6 F CA -0.356 57.644 58.000 0.000 0.000 1.305 6 F CB -0.713 38.287 39.000 0.000 0.000 1.054 6 F HN 0.153 nan 8.300 nan 0.000 0.565 7 A N 0.313 123.194 122.820 0.101 0.000 1.978 7 A HA -0.185 4.135 4.320 -0.001 0.000 0.220 7 A C 1.906 179.527 177.584 0.062 0.000 1.170 7 A CA 1.714 53.791 52.037 0.068 0.000 0.636 7 A CB -0.483 18.531 19.000 0.023 0.000 0.810 7 A HN 0.445 nan 8.150 nan 0.000 0.448 8 E N -0.514 119.722 120.200 0.061 0.000 2.465 8 E HA 0.196 4.545 4.350 -0.001 0.000 0.195 8 E C -0.784 175.851 176.600 0.057 0.000 1.028 8 E CA -0.405 56.024 56.400 0.048 0.000 0.899 8 E CB 0.569 30.289 29.700 0.032 0.000 1.032 8 E HN 0.307 nan 8.360 nan 0.000 0.468 9 V N 4.420 124.384 119.914 0.083 0.000 2.470 9 V HA 0.099 4.218 4.120 -0.001 0.000 0.276 9 V C -1.548 174.572 176.094 0.042 0.000 1.040 9 V CA -1.212 61.130 62.300 0.070 0.000 1.008 9 V CB -0.019 31.858 31.823 0.090 0.000 0.990 9 V HN 0.148 nan 8.190 nan 0.000 0.477 10 P HA 0.267 nan 4.420 nan 0.000 0.276 10 P C -0.790 176.518 177.300 0.012 0.000 1.244 10 P CA -0.718 62.394 63.100 0.020 0.000 0.801 10 P CB 0.731 32.442 31.700 0.018 0.000 1.006 11 Q N 1.244 121.049 119.800 0.009 0.000 2.297 11 Q HA 0.436 4.775 4.340 -0.001 0.000 0.267 11 Q C -0.489 175.515 176.000 0.006 0.000 1.006 11 Q CA -0.184 55.621 55.803 0.004 0.000 0.896 11 Q CB 0.126 28.867 28.738 0.005 0.000 1.186 11 Q HN 0.573 nan 8.270 nan 0.000 0.392 12 A N 4.499 127.322 122.820 0.004 0.000 2.386 12 A HA 0.226 4.545 4.320 -0.001 0.000 0.248 12 A C -0.356 177.238 177.584 0.015 0.000 1.082 12 A CA -0.340 51.703 52.037 0.009 0.000 0.789 12 A CB 0.295 19.301 19.000 0.009 0.000 1.025 12 A HN 0.873 nan 8.150 nan 0.000 0.490 13 Q N 1.002 120.812 119.800 0.018 0.000 2.352 13 Q HA 0.355 4.694 4.340 -0.001 0.000 0.260 13 Q C -1.991 174.032 176.000 0.039 0.000 0.976 13 Q CA -1.293 54.524 55.803 0.023 0.000 0.881 13 Q CB 0.156 28.905 28.738 0.017 0.000 1.235 13 Q HN 0.570 nan 8.270 nan 0.000 0.419 14 P HA 0.150 nan 4.420 nan 0.000 0.281 14 P C -1.025 176.338 177.300 0.106 0.000 1.249 14 P CA -0.568 62.592 63.100 0.099 0.000 0.810 14 P CB 0.729 32.487 31.700 0.097 0.000 1.008 15 V N 3.864 123.886 119.914 0.180 0.000 2.546 15 V HA -0.016 4.104 4.120 -0.001 0.000 0.284 15 V C 1.695 177.786 176.094 -0.005 0.000 1.050 15 V CA -0.354 61.966 62.300 0.034 0.000 0.981 15 V CB 0.862 32.624 31.823 -0.102 0.000 0.990 15 V HN 0.524 nan 8.190 nan 0.000 0.474 16 L N 5.881 127.072 121.223 -0.054 0.000 1.991 16 L HA -0.168 4.171 4.340 -0.001 0.000 0.221 16 L C 2.389 179.224 176.870 -0.058 0.000 1.079 16 L CA 3.082 57.899 54.840 -0.039 0.000 0.778 16 L CB -0.767 41.262 42.059 -0.050 0.000 0.893 16 L HN 0.790 nan 8.230 nan 0.000 0.437 17 V N -2.958 116.850 119.914 -0.178 0.000 2.380 17 V HA -0.324 3.795 4.120 -0.001 0.000 0.251 17 V C 2.404 178.433 176.094 -0.108 0.000 1.063 17 V CA 1.769 63.955 62.300 -0.190 0.000 1.055 17 V CB -1.427 30.206 31.823 -0.317 0.000 0.657 17 V HN 0.158 nan 8.190 nan 0.000 0.455 18 F N 0.991 120.950 119.950 0.015 0.000 2.134 18 F HA -0.029 4.498 4.527 -0.000 0.000 0.299 18 F C 2.571 178.386 175.800 0.025 0.000 1.097 18 F CA 1.759 59.768 58.000 0.016 0.000 1.264 18 F CB -0.790 38.214 39.000 0.008 0.000 1.001 18 F HN 0.112 nan 8.300 nan 0.000 0.479 19 K N 0.479 121.000 120.400 0.202 0.000 2.025 19 K HA -0.185 4.134 4.320 -0.001 0.000 0.207 19 K C 2.215 178.891 176.600 0.127 0.000 1.049 19 K CA 1.223 57.593 56.287 0.138 0.000 0.933 19 K CB -0.594 31.970 32.500 0.107 0.000 0.714 19 K HN 0.210 nan 8.250 nan 0.000 0.438 20 L N 1.698 122.993 121.223 0.121 0.000 2.013 20 L HA -0.202 4.137 4.340 -0.001 0.000 0.212 20 L C 2.006 178.951 176.870 0.124 0.000 1.073 20 L CA 1.710 56.647 54.840 0.163 0.000 0.753 20 L CB -0.261 41.880 42.059 0.136 0.000 0.890 20 L HN 0.232 nan 8.230 nan 0.000 0.432 21 I N -0.583 120.047 120.570 0.099 0.000 2.394 21 I HA -0.221 3.948 4.170 -0.001 0.000 0.251 21 I C 2.567 178.748 176.117 0.107 0.000 1.136 21 I CA 0.982 62.337 61.300 0.091 0.000 1.425 21 I CB -0.610 37.448 38.000 0.097 0.000 1.079 21 I HN 0.379 nan 8.210 nan 0.000 0.425 22 A N 0.524 123.404 122.820 0.099 0.000 1.898 22 A HA -0.202 4.117 4.320 -0.001 0.000 0.216 22 A C 1.973 179.571 177.584 0.025 0.000 1.181 22 A CA 1.788 53.864 52.037 0.065 0.000 0.620 22 A CB -0.533 18.509 19.000 0.070 0.000 0.819 22 A HN 0.290 nan 8.150 nan 0.000 0.442 23 D N -0.718 119.707 120.400 0.042 0.000 2.103 23 D HA -0.190 4.449 4.640 -0.001 0.000 0.190 23 D C 1.634 177.842 176.300 -0.153 0.000 0.997 23 D CA 1.638 55.663 54.000 0.042 0.000 0.833 23 D CB -0.632 40.290 40.800 0.203 0.000 0.961 23 D HN 0.433 nan 8.370 nan 0.000 0.447 24 F N 1.927 121.524 119.950 -0.589 0.000 2.087 24 F HA -0.242 4.284 4.527 -0.000 0.000 0.299 24 F C 2.381 177.958 175.800 -0.372 0.000 1.100 24 F CA 1.691 59.116 58.000 -0.958 0.000 1.226 24 F CB -0.106 38.387 39.000 -0.845 0.000 0.983 24 F HN -0.172 nan 8.300 nan 0.000 0.479 25 R N 0.067 120.413 120.500 -0.257 0.000 2.091 25 R HA -0.159 4.180 4.340 -0.001 0.000 0.238 25 R C 1.899 178.049 176.300 -0.250 0.000 1.136 25 R CA 1.652 57.623 56.100 -0.215 0.000 0.959 25 R CB -0.499 29.789 30.300 -0.020 0.000 0.856 25 R HN 0.356 nan 8.270 nan 0.000 0.437 26 E N 0.672 120.766 120.200 -0.176 0.000 2.482 26 E HA -0.050 4.299 4.350 -0.001 0.000 0.196 26 E C -0.088 176.437 176.600 -0.125 0.000 1.047 26 E CA 0.234 56.564 56.400 -0.116 0.000 0.869 26 E CB -0.199 29.471 29.700 -0.049 0.000 0.836 26 E HN 0.196 nan 8.360 nan 0.000 0.520 27 D N 1.704 121.984 120.400 -0.200 0.000 2.343 27 D HA 0.020 4.660 4.640 -0.001 0.000 0.255 27 D C -1.505 174.684 176.300 -0.186 0.000 1.187 27 D CA -1.971 51.952 54.000 -0.130 0.000 0.875 27 D CB 1.556 42.330 40.800 -0.044 0.000 1.136 27 D HN -0.107 nan 8.370 nan 0.000 0.469 28 P HA -0.032 nan 4.420 nan 0.000 0.224 28 P C 0.322 177.519 177.300 -0.172 0.000 1.157 28 P CA 0.046 63.065 63.100 -0.134 0.000 0.799 28 P CB 0.226 31.871 31.700 -0.091 0.000 0.809 29 D N 1.831 122.085 120.400 -0.244 0.000 2.520 29 D HA -0.041 4.599 4.640 -0.001 0.000 0.243 29 D C -1.040 175.112 176.300 -0.247 0.000 1.160 29 D CA -0.945 52.849 54.000 -0.343 0.000 0.877 29 D CB 1.061 41.375 40.800 -0.809 0.000 1.150 29 D HN 0.111 nan 8.370 nan 0.000 0.494 30 P HA -0.080 nan 4.420 nan 0.000 0.226 30 P C 0.835 178.040 177.300 -0.159 0.000 1.153 30 P CA 0.709 63.718 63.100 -0.151 0.000 0.777 30 P CB 0.294 31.918 31.700 -0.126 0.000 0.794 31 R N -0.423 119.948 120.500 -0.215 0.000 2.297 31 R HA 0.119 4.459 4.340 -0.001 0.000 0.197 31 R C 1.015 177.260 176.300 -0.091 0.000 0.943 31 R CA -0.212 55.707 56.100 -0.302 0.000 1.038 31 R CB -0.198 29.781 30.300 -0.535 0.000 0.957 31 R HN 0.151 nan 8.270 nan 0.000 0.484 32 K N 1.512 121.945 120.400 0.056 0.000 2.578 32 K HA -0.064 4.255 4.320 -0.001 0.000 0.279 32 K C -0.811 176.059 176.600 0.450 0.000 0.983 32 K CA 0.517 56.992 56.287 0.313 0.000 1.078 32 K CB 0.491 33.040 32.500 0.081 0.000 0.852 32 K HN -0.142 nan 8.250 nan 0.000 0.490 33 V N 3.758 124.032 119.914 0.601 0.000 2.638 33 V HA 0.151 4.271 4.120 -0.001 0.000 0.306 33 V C -0.680 175.583 176.094 0.282 0.000 1.052 33 V CA -1.056 61.481 62.300 0.396 0.000 0.885 33 V CB 1.847 33.843 31.823 0.289 0.000 0.999 33 V HN 0.740 nan 8.190 nan 0.000 0.424 34 N N 3.763 122.347 118.700 -0.193 0.000 2.546 34 N HA 0.354 5.094 4.740 -0.001 0.000 0.238 34 N C -0.084 175.303 175.510 -0.205 0.000 0.984 34 N CA -0.417 52.290 53.050 -0.572 0.000 0.935 34 N CB 1.337 38.923 38.487 -1.501 0.000 1.122 34 N HN 0.503 nan 8.380 nan 0.000 0.510 35 L N 2.393 123.591 121.223 -0.042 0.000 2.607 35 L HA 0.418 4.757 4.340 -0.001 0.000 0.228 35 L C 1.791 178.687 176.870 0.042 0.000 1.123 35 L CA 0.322 55.169 54.840 0.013 0.000 0.890 35 L CB 0.001 42.090 42.059 0.051 0.000 1.103 35 L HN 0.698 nan 8.230 nan 0.000 0.468 36 G N -1.617 107.186 108.800 0.005 0.000 3.088 36 G HA2 0.046 4.006 3.960 -0.001 0.000 0.217 36 G HA3 0.046 4.006 3.960 -0.001 0.000 0.217 36 G C 0.566 175.486 174.900 0.033 0.000 1.159 36 G CA -0.004 45.117 45.100 0.034 0.000 0.760 36 G HN 0.066 nan 8.290 nan 0.000 0.550 37 V N 0.890 120.800 119.914 -0.007 0.000 2.901 37 V HA 0.436 4.555 4.120 -0.001 0.000 0.307 37 V C 1.407 177.588 176.094 0.145 0.000 1.084 37 V CA 1.141 63.447 62.300 0.010 0.000 1.184 37 V CB 1.480 33.267 31.823 -0.061 0.000 0.941 37 V HN 0.143 nan 8.190 nan 0.000 0.493 38 G N 4.160 113.044 108.800 0.140 0.000 3.575 38 G HA2 0.666 4.626 3.960 -0.001 0.000 0.273 38 G HA3 0.666 4.626 3.960 -0.001 0.000 0.273 38 G C -0.016 175.016 174.900 0.220 0.000 1.053 38 G CA 0.576 45.856 45.100 0.299 0.000 0.803 38 G HN 1.257 nan 8.290 nan 0.000 0.528 39 A N -0.594 122.272 122.820 0.077 0.000 2.583 39 A HA 0.661 4.980 4.320 -0.001 0.000 0.289 39 A C -1.431 176.245 177.584 0.154 0.000 1.151 39 A CA -0.889 51.175 52.037 0.044 0.000 0.695 39 A CB 0.899 19.663 19.000 -0.394 0.000 1.290 39 A HN 0.229 nan 8.150 nan 0.000 0.419 40 Y N 1.310 121.762 120.300 0.254 0.000 2.497 40 Y HA 0.484 5.033 4.550 -0.001 0.000 0.334 40 Y C 0.302 176.316 175.900 0.190 0.000 1.199 40 Y CA 0.799 59.083 58.100 0.305 0.000 1.425 40 Y CB 0.472 39.249 38.460 0.528 0.000 1.291 40 Y HN 0.566 nan 8.280 nan 0.000 0.562 41 R N 3.153 123.228 120.500 -0.708 0.000 2.651 41 R HA 0.265 4.605 4.340 -0.001 0.000 0.278 41 R C -0.346 175.517 176.300 -0.728 0.000 1.010 41 R CA -0.556 55.269 56.100 -0.458 0.000 0.896 41 R CB 1.427 31.584 30.300 -0.238 0.000 1.211 41 R HN 0.866 nan 8.270 nan 0.000 0.456 42 T N -2.629 111.704 114.554 -0.369 0.000 2.732 42 T HA 0.042 4.392 4.350 -0.001 0.000 0.287 42 T C 0.975 175.544 174.700 -0.220 0.000 0.993 42 T CA -0.285 61.636 62.100 -0.298 0.000 0.966 42 T CB 0.655 69.428 68.868 -0.158 0.000 1.047 42 T HN 0.499 nan 8.240 nan 0.000 0.527 43 D N -0.613 119.683 120.400 -0.173 0.000 2.310 43 D HA -0.059 4.581 4.640 -0.001 0.000 0.212 43 D C 0.908 177.161 176.300 -0.077 0.000 0.965 43 D CA 0.758 54.688 54.000 -0.117 0.000 0.879 43 D CB -0.176 40.564 40.800 -0.101 0.000 0.921 43 D HN 0.505 nan 8.370 nan 0.000 0.510 44 D N -0.893 119.467 120.400 -0.067 0.000 2.342 44 D HA 0.068 4.708 4.640 -0.001 0.000 0.221 44 D C 0.426 176.713 176.300 -0.022 0.000 1.101 44 D CA 0.043 54.024 54.000 -0.032 0.000 0.837 44 D CB 0.103 40.895 40.800 -0.012 0.000 0.938 44 D HN 0.184 nan 8.370 nan 0.000 0.508 45 C N 1.561 120.833 119.300 -0.047 0.000 4.432 45 C HA -0.159 4.300 4.460 -0.001 0.000 0.294 45 C C 0.434 175.417 174.990 -0.012 0.000 1.398 45 C CA 0.267 59.261 59.018 -0.039 0.000 1.988 45 C CB -2.307 25.431 27.740 -0.002 0.000 1.251 45 C HN 0.328 nan 8.230 nan 0.000 0.791 46 Q N -0.200 119.598 119.800 -0.002 0.000 2.297 46 Q HA 0.535 4.874 4.340 -0.001 0.000 0.268 46 Q C -2.239 173.818 176.000 0.095 0.000 1.045 46 Q CA -1.871 53.965 55.803 0.054 0.000 0.861 46 Q CB 0.987 29.776 28.738 0.086 0.000 1.344 46 Q HN 0.171 nan 8.270 nan 0.000 0.452 47 P HA 0.050 nan 4.420 nan 0.000 0.270 47 P C -1.041 176.488 177.300 0.383 0.000 1.223 47 P CA -0.074 63.159 63.100 0.222 0.000 0.785 47 P CB 0.441 32.239 31.700 0.164 0.000 0.923 48 W N 2.932 124.388 121.300 0.260 0.000 2.647 48 W HA 0.410 5.069 4.660 -0.001 0.000 0.328 48 W C -1.705 174.950 176.519 0.226 0.000 1.018 48 W CA -0.598 56.900 57.345 0.254 0.000 1.245 48 W CB 1.046 30.727 29.460 0.369 0.000 1.356 48 W HN -0.011 nan 8.180 nan 0.000 0.443 49 V N 7.677 127.529 119.914 -0.103 0.000 2.432 49 V HA 0.141 4.261 4.120 -0.001 0.000 0.271 49 V C 0.393 176.076 176.094 -0.685 0.000 1.046 49 V CA -0.726 61.440 62.300 -0.223 0.000 0.945 49 V CB 0.442 32.214 31.823 -0.085 0.000 0.992 49 V HN 0.292 nan 8.190 nan 0.000 0.471 50 L N 8.880 129.710 121.223 -0.656 0.000 2.540 50 L HA 0.131 4.470 4.340 -0.001 0.000 0.276 50 L C -1.151 175.430 176.870 -0.482 0.000 1.212 50 L CA -0.626 53.700 54.840 -0.857 0.000 0.893 50 L CB 0.064 41.870 42.059 -0.421 0.000 1.138 50 L HN 0.418 nan 8.230 nan 0.000 0.491 51 P HA -0.201 nan 4.420 nan 0.000 0.216 51 P C 1.785 179.033 177.300 -0.086 0.000 1.153 51 P CA 0.904 63.903 63.100 -0.168 0.000 0.858 51 P CB 0.234 31.898 31.700 -0.059 0.000 0.789 52 V N -0.642 119.235 119.914 -0.062 0.000 2.427 52 V HA -0.178 3.941 4.120 -0.001 0.000 0.248 52 V C 2.141 178.245 176.094 0.016 0.000 1.051 52 V CA 1.678 63.986 62.300 0.013 0.000 1.048 52 V CB -0.819 31.047 31.823 0.072 0.000 0.666 52 V HN -0.090 nan 8.190 nan 0.000 0.456 53 V N -0.042 119.867 119.914 -0.008 0.000 2.307 53 V HA -0.246 3.874 4.120 -0.001 0.000 0.245 53 V C 2.598 178.685 176.094 -0.013 0.000 1.045 53 V CA 2.553 64.862 62.300 0.015 0.000 1.024 53 V CB -0.760 31.079 31.823 0.027 0.000 0.651 53 V HN 0.486 nan 8.190 nan 0.000 0.449 54 R N -0.091 120.383 120.500 -0.043 0.000 2.091 54 R HA -0.196 4.143 4.340 -0.001 0.000 0.238 54 R C 2.443 178.736 176.300 -0.011 0.000 1.136 54 R CA 1.860 57.943 56.100 -0.029 0.000 0.959 54 R CB -0.326 29.951 30.300 -0.038 0.000 0.856 54 R HN 0.448 nan 8.270 nan 0.000 0.437 55 K N 0.088 120.484 120.400 -0.006 0.000 2.032 55 K HA -0.141 4.178 4.320 -0.001 0.000 0.209 55 K C 1.779 178.384 176.600 0.008 0.000 1.048 55 K CA 1.696 57.987 56.287 0.007 0.000 0.927 55 K CB 0.033 32.544 32.500 0.018 0.000 0.712 55 K HN 0.047 nan 8.250 nan 0.000 0.441 56 V N 1.535 121.455 119.914 0.010 0.000 2.358 56 V HA -0.199 3.921 4.120 -0.001 0.000 0.246 56 V C 1.968 178.056 176.094 -0.010 0.000 1.047 56 V CA 1.854 64.156 62.300 0.003 0.000 1.035 56 V CB -0.460 31.367 31.823 0.007 0.000 0.658 56 V HN 0.382 nan 8.190 nan 0.000 0.452 57 E N -0.243 119.950 120.200 -0.011 0.000 2.118 57 E HA -0.248 4.102 4.350 -0.001 0.000 0.195 57 E C 2.402 178.995 176.600 -0.011 0.000 0.992 57 E CA 1.252 57.643 56.400 -0.015 0.000 0.804 57 E CB -0.124 29.569 29.700 -0.012 0.000 0.741 57 E HN 0.566 nan 8.360 nan 0.000 0.458 58 Q N 0.339 120.135 119.800 -0.006 0.000 2.079 58 Q HA -0.107 4.233 4.340 -0.001 0.000 0.200 58 Q C 2.103 178.099 176.000 -0.006 0.000 0.974 58 Q CA 1.188 56.989 55.803 -0.003 0.000 0.840 58 Q CB -0.295 28.444 28.738 0.001 0.000 0.898 58 Q HN 0.281 nan 8.270 nan 0.000 0.430 59 R N 0.127 120.624 120.500 -0.006 0.000 2.096 59 R HA -0.024 4.315 4.340 -0.001 0.000 0.235 59 R C 2.440 178.730 176.300 -0.017 0.000 1.127 59 R CA 0.995 57.091 56.100 -0.008 0.000 0.968 59 R CB -0.340 29.958 30.300 -0.004 0.000 0.861 59 R HN 0.237 nan 8.270 nan 0.000 0.440 60 I N 0.529 121.085 120.570 -0.023 0.000 2.179 60 I HA -0.253 3.917 4.170 -0.001 0.000 0.242 60 I C 2.559 178.657 176.117 -0.031 0.000 1.088 60 I CA 1.235 62.514 61.300 -0.034 0.000 1.357 60 I CB -0.389 37.586 38.000 -0.042 0.000 1.051 60 I HN 0.193 nan 8.210 nan 0.000 0.409 61 A N 0.660 123.468 122.820 -0.020 0.000 2.024 61 A HA -0.176 4.143 4.320 -0.001 0.000 0.220 61 A C 1.804 179.379 177.584 -0.015 0.000 1.164 61 A CA 1.673 53.703 52.037 -0.013 0.000 0.643 61 A CB -0.513 18.484 19.000 -0.005 0.000 0.806 61 A HN 0.461 nan 8.150 nan 0.000 0.451 62 N N -0.211 118.480 118.700 -0.015 0.000 2.280 62 N HA -0.004 4.736 4.740 -0.001 0.000 0.192 62 N C -0.089 175.409 175.510 -0.019 0.000 1.109 62 N CA 0.041 53.083 53.050 -0.014 0.000 0.855 62 N CB -0.250 38.232 38.487 -0.008 0.000 0.974 62 N HN 0.656 nan 8.380 nan 0.000 0.482 63 N N 0.584 119.268 118.700 -0.028 0.000 2.462 63 N HA 0.106 4.846 4.740 -0.001 0.000 0.242 63 N C 0.301 175.785 175.510 -0.043 0.000 1.010 63 N CA -0.183 52.846 53.050 -0.035 0.000 0.939 63 N CB 0.595 39.058 38.487 -0.040 0.000 1.127 63 N HN -0.137 nan 8.380 nan 0.000 0.509 64 S N 1.041 116.720 115.700 -0.035 0.000 2.489 64 S HA -0.128 4.342 4.470 -0.001 0.000 0.228 64 S C 1.957 176.530 174.600 -0.044 0.000 0.995 64 S CA 0.539 58.718 58.200 -0.036 0.000 0.934 64 S CB -0.012 63.173 63.200 -0.025 0.000 0.771 64 S HN 0.770 nan 8.310 nan 0.000 0.522 65 S N 1.394 117.066 115.700 -0.045 0.000 2.461 65 S HA 0.133 4.602 4.470 -0.001 0.000 0.228 65 S C 0.599 175.159 174.600 -0.067 0.000 1.005 65 S CA -0.051 58.121 58.200 -0.047 0.000 0.942 65 S CB -0.609 62.568 63.200 -0.039 0.000 0.776 65 S HN 0.380 nan 8.310 nan 0.000 0.514 66 L N 3.120 124.289 121.223 -0.089 0.000 2.426 66 L HA 0.372 4.711 4.340 -0.001 0.000 0.271 66 L C 0.294 177.053 176.870 -0.184 0.000 1.169 66 L CA -0.546 54.212 54.840 -0.136 0.000 0.836 66 L CB 0.170 42.137 42.059 -0.154 0.000 1.112 66 L HN 0.475 nan 8.230 nan 0.000 0.465 67 N N -0.566 118.007 118.700 -0.211 0.000 2.966 67 N HA 0.311 5.050 4.740 -0.001 0.000 0.314 67 N C -0.308 174.997 175.510 -0.341 0.000 1.397 67 N CA -0.779 52.138 53.050 -0.221 0.000 0.776 67 N CB 0.742 39.169 38.487 -0.100 0.000 1.576 67 N HN 0.375 nan 8.380 nan 0.000 0.592 68 H N -1.074 117.958 119.070 -0.065 0.000 2.475 68 H HA 0.302 4.857 4.556 -0.001 0.000 0.276 68 H C -0.518 174.737 175.328 -0.122 0.000 1.126 68 H CA -0.286 55.711 56.048 -0.086 0.000 1.023 68 H CB 0.273 29.979 29.762 -0.093 0.000 1.669 68 H HN 0.487 nan 8.280 nan 0.000 0.573 69 E N 0.780 120.970 120.200 -0.018 0.000 2.398 69 E HA -0.015 4.335 4.350 -0.001 0.000 0.263 69 E C -0.096 176.507 176.600 0.003 0.000 1.046 69 E CA -0.253 56.117 56.400 -0.050 0.000 0.908 69 E CB 0.780 30.476 29.700 -0.007 0.000 0.963 69 E HN 0.174 nan 8.360 nan 0.000 0.431 70 Y N 0.874 121.195 120.300 0.034 0.000 2.903 70 Y HA -0.150 4.400 4.550 -0.001 0.000 0.338 70 Y C 1.134 177.049 175.900 0.024 0.000 1.265 70 Y CA 0.572 58.691 58.100 0.033 0.000 1.532 70 Y CB -0.049 38.430 38.460 0.032 0.000 1.293 70 Y HN 0.271 nan 8.280 nan 0.000 0.609 71 L N 5.471 126.820 121.223 0.209 0.000 2.468 71 L HA 0.316 4.656 4.340 -0.001 0.000 0.254 71 L C -1.861 175.073 176.870 0.107 0.000 1.171 71 L CA -2.074 52.835 54.840 0.114 0.000 0.809 71 L CB 0.256 42.360 42.059 0.075 0.000 1.155 71 L HN 0.442 nan 8.230 nan 0.000 0.473 72 P HA 0.066 nan 4.420 nan 0.000 0.269 72 P C 0.880 178.216 177.300 0.059 0.000 1.217 72 P CA -0.057 63.073 63.100 0.051 0.000 0.783 72 P CB 0.571 32.296 31.700 0.041 0.000 0.898 73 I N 0.607 121.199 120.570 0.037 0.000 2.194 73 I HA -0.272 3.897 4.170 -0.001 0.000 0.246 73 I C 1.894 178.067 176.117 0.093 0.000 1.093 73 I CA 1.704 63.032 61.300 0.047 0.000 1.355 73 I CB -0.477 37.524 38.000 0.001 0.000 1.046 73 I HN 0.359 nan 8.210 nan 0.000 0.413 74 L N 0.035 121.302 121.223 0.073 0.000 2.478 74 L HA 0.158 4.498 4.340 -0.001 0.000 0.223 74 L C 1.036 177.977 176.870 0.119 0.000 1.140 74 L CA 0.372 55.266 54.840 0.090 0.000 0.842 74 L CB -0.709 41.379 42.059 0.049 0.000 0.953 74 L HN 0.528 nan 8.230 nan 0.000 0.452 75 G N 0.147 109.011 108.800 0.106 0.000 2.462 75 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.685 75 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.685 75 G C -1.199 173.750 174.900 0.082 0.000 1.295 75 G CA -0.810 44.349 45.100 0.099 0.000 0.941 75 G HN -0.086 nan 8.290 nan 0.000 0.554 76 L N 1.335 122.600 121.223 0.070 0.000 2.562 76 L HA 0.577 4.917 4.340 -0.001 0.000 0.271 76 L C 1.973 178.897 176.870 0.091 0.000 1.167 76 L CA 1.514 56.389 54.840 0.059 0.000 0.917 76 L CB 0.532 42.602 42.059 0.017 0.000 1.187 76 L HN 1.773 nan 8.230 nan 0.000 0.482 77 A N 4.391 127.240 122.820 0.047 0.000 1.908 77 A HA -0.164 4.155 4.320 -0.001 0.000 0.218 77 A C 1.826 179.417 177.584 0.012 0.000 1.181 77 A CA 1.702 53.755 52.037 0.028 0.000 0.627 77 A CB -0.512 18.494 19.000 0.009 0.000 0.818 77 A HN 0.869 nan 8.150 nan 0.000 0.445 78 E N -0.458 119.749 120.200 0.011 0.000 2.110 78 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 78 E C 1.769 178.350 176.600 -0.032 0.000 0.988 78 E CA 1.325 57.716 56.400 -0.016 0.000 0.804 78 E CB -0.950 28.740 29.700 -0.017 0.000 0.745 78 E HN 0.688 nan 8.360 nan 0.000 0.458 79 F N 2.415 122.288 119.950 -0.127 0.000 2.113 79 F HA -0.074 4.453 4.527 -0.001 0.000 0.297 79 F C 2.388 178.104 175.800 -0.139 0.000 1.103 79 F CA 1.482 59.372 58.000 -0.184 0.000 1.248 79 F CB -0.087 38.784 39.000 -0.215 0.000 0.999 79 F HN -0.173 nan 8.300 nan 0.000 0.475 80 R N -0.226 120.166 120.500 -0.179 0.000 2.091 80 R HA -0.142 4.198 4.340 -0.001 0.000 0.238 80 R C 2.209 178.359 176.300 -0.249 0.000 1.136 80 R CA 2.143 58.106 56.100 -0.228 0.000 0.959 80 R CB -1.091 29.199 30.300 -0.017 0.000 0.856 80 R HN 0.279 nan 8.270 nan 0.000 0.437 81 T N 0.110 114.561 114.554 -0.171 0.000 2.674 81 T HA -0.173 4.176 4.350 -0.001 0.000 0.265 81 T C 2.045 176.644 174.700 -0.168 0.000 1.039 81 T CA 1.453 63.472 62.100 -0.134 0.000 1.150 81 T CB -0.330 68.485 68.868 -0.088 0.000 0.864 81 T HN 0.364 nan 8.240 nan 0.000 0.427 82 C N 1.616 120.789 119.300 -0.213 0.000 2.413 82 C HA 0.044 4.504 4.460 -0.001 0.000 0.276 82 C C 3.200 178.060 174.990 -0.218 0.000 1.248 82 C CA 0.400 59.298 59.018 -0.199 0.000 1.742 82 C CB -1.456 26.162 27.740 -0.203 0.000 2.017 82 C HN 0.661 nan 8.230 nan 0.000 0.481 83 A N 0.213 122.783 122.820 -0.417 0.000 1.877 83 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 83 A C 2.290 179.827 177.584 -0.078 0.000 1.186 83 A CA 2.312 54.188 52.037 -0.269 0.000 0.620 83 A CB -0.841 17.773 19.000 -0.644 0.000 0.822 83 A HN 0.538 nan 8.150 nan 0.000 0.443 84 S N -1.024 114.598 115.700 -0.131 0.000 2.368 84 S HA -0.133 4.337 4.470 -0.001 0.000 0.225 84 S C 2.123 176.698 174.600 -0.041 0.000 1.030 84 S CA 1.143 59.302 58.200 -0.069 0.000 0.999 84 S CB -0.331 62.823 63.200 -0.076 0.000 0.844 84 S HN 0.594 nan 8.310 nan 0.000 0.459 85 R N 0.660 121.130 120.500 -0.050 0.000 2.096 85 R HA -0.068 4.272 4.340 -0.001 0.000 0.235 85 R C 2.303 178.611 176.300 0.014 0.000 1.127 85 R CA 1.116 57.199 56.100 -0.029 0.000 0.968 85 R CB -0.476 29.795 30.300 -0.047 0.000 0.861 85 R HN 0.364 nan 8.270 nan 0.000 0.440 86 L N 0.663 121.919 121.223 0.055 0.000 2.046 86 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 86 L C 2.272 179.207 176.870 0.109 0.000 1.077 86 L CA 2.135 57.064 54.840 0.147 0.000 0.747 86 L CB -0.500 41.720 42.059 0.269 0.000 0.896 86 L HN 0.185 nan 8.230 nan 0.000 0.432 87 A N -0.602 122.252 122.820 0.056 0.000 1.873 87 A HA -0.094 4.225 4.320 -0.001 0.000 0.215 87 A C 2.170 179.735 177.584 -0.032 0.000 1.186 87 A CA 1.902 53.940 52.037 0.001 0.000 0.616 87 A CB -0.787 18.192 19.000 -0.035 0.000 0.823 87 A HN 0.479 nan 8.150 nan 0.000 0.442 88 L N -1.404 119.800 121.223 -0.032 0.000 2.375 88 L HA 0.284 4.624 4.340 -0.001 0.000 0.215 88 L C 1.182 178.034 176.870 -0.029 0.000 1.108 88 L CA 0.417 55.229 54.840 -0.048 0.000 0.830 88 L CB -0.830 41.203 42.059 -0.044 0.000 0.959 88 L HN 0.628 nan 8.230 nan 0.000 0.457 89 G N 0.607 109.404 108.800 -0.004 0.000 2.719 89 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.686 89 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.686 89 G C -0.326 174.570 174.900 -0.007 0.000 1.201 89 G CA -0.249 44.855 45.100 0.007 0.000 0.768 89 G HN 0.230 nan 8.290 nan 0.000 0.629 90 D N 0.408 120.803 120.400 -0.008 0.000 2.158 90 D HA -0.055 4.584 4.640 -0.001 0.000 0.197 90 D C 1.965 178.254 176.300 -0.017 0.000 0.995 90 D CA 1.905 55.892 54.000 -0.021 0.000 0.846 90 D CB 0.072 40.855 40.800 -0.029 0.000 0.941 90 D HN 0.704 nan 8.370 nan 0.000 0.456 91 D N -0.167 120.228 120.400 -0.009 0.000 2.319 91 D HA 0.003 4.643 4.640 -0.001 0.000 0.230 91 D C 0.142 176.435 176.300 -0.012 0.000 1.094 91 D CA -0.092 53.904 54.000 -0.008 0.000 0.856 91 D CB -0.430 40.370 40.800 0.001 0.000 0.915 91 D HN -0.088 nan 8.370 nan 0.000 0.517 92 S N 1.825 117.515 115.700 -0.018 0.000 2.563 92 S HA 0.034 4.503 4.470 -0.001 0.000 0.294 92 S C -1.100 173.487 174.600 -0.021 0.000 1.279 92 S CA -0.937 57.248 58.200 -0.024 0.000 1.069 92 S CB 0.982 64.164 63.200 -0.029 0.000 0.828 92 S HN 0.005 nan 8.310 nan 0.000 0.497 93 P HA -0.084 nan 4.420 nan 0.000 0.216 93 P C 1.224 178.515 177.300 -0.014 0.000 1.150 93 P CA 1.527 64.616 63.100 -0.018 0.000 0.837 93 P CB -0.159 31.529 31.700 -0.021 0.000 0.786 94 A N -0.344 122.468 122.820 -0.014 0.000 1.902 94 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 94 A C 2.209 179.788 177.584 -0.009 0.000 1.181 94 A CA 1.297 53.330 52.037 -0.007 0.000 0.623 94 A CB -1.494 17.505 19.000 -0.001 0.000 0.818 94 A HN 0.067 nan 8.150 nan 0.000 0.443 95 L N -0.007 121.207 121.223 -0.016 0.000 2.027 95 L HA -0.165 4.175 4.340 -0.001 0.000 0.206 95 L C 2.644 179.504 176.870 -0.016 0.000 1.074 95 L CA 1.946 56.775 54.840 -0.019 0.000 0.745 95 L CB -1.171 40.874 42.059 -0.023 0.000 0.898 95 L HN 0.490 nan 8.230 nan 0.000 0.433 96 Q N -0.735 119.057 119.800 -0.015 0.000 2.170 96 Q HA -0.201 4.139 4.340 -0.001 0.000 0.203 96 Q C 1.417 177.410 176.000 -0.011 0.000 0.976 96 Q CA 1.398 57.193 55.803 -0.013 0.000 0.858 96 Q CB -0.056 28.675 28.738 -0.012 0.000 0.907 96 Q HN 0.592 nan 8.270 nan 0.000 0.433 97 E N 0.295 120.489 120.200 -0.009 0.000 2.465 97 E HA 0.031 4.381 4.350 -0.001 0.000 0.191 97 E C -0.537 176.060 176.600 -0.005 0.000 1.053 97 E CA -0.159 56.237 56.400 -0.006 0.000 0.869 97 E CB 0.277 29.975 29.700 -0.004 0.000 0.977 97 E HN 0.106 nan 8.360 nan 0.000 0.483 98 K N 0.622 121.018 120.400 -0.007 0.000 3.077 98 K HA -0.235 4.085 4.320 -0.001 0.000 0.264 98 K C -0.320 176.278 176.600 -0.003 0.000 1.008 98 K CA 0.519 56.801 56.287 -0.008 0.000 0.740 98 K CB -1.091 31.403 32.500 -0.009 0.000 1.273 98 K HN 0.201 nan 8.250 nan 0.000 0.477 99 R N -0.468 120.032 120.500 0.001 0.000 2.767 99 R HA 0.253 4.593 4.340 -0.001 0.000 0.377 99 R C -0.448 175.860 176.300 0.014 0.000 1.151 99 R CA -0.544 55.562 56.100 0.011 0.000 1.046 99 R CB 0.753 31.066 30.300 0.020 0.000 1.404 99 R HN -0.068 nan 8.270 nan 0.000 0.580 100 V N 0.114 120.028 119.914 0.000 0.000 2.656 100 V HA 0.756 4.876 4.120 -0.001 0.000 0.307 100 V C 0.214 176.296 176.094 -0.019 0.000 1.051 100 V CA -0.879 61.418 62.300 -0.005 0.000 0.893 100 V CB 2.040 33.855 31.823 -0.014 0.000 0.999 100 V HN 0.439 nan 8.190 nan 0.000 0.426 101 G N 1.568 110.350 108.800 -0.029 0.000 2.574 101 G HA2 0.760 4.719 3.960 -0.001 0.000 0.299 101 G HA3 0.760 4.719 3.960 -0.001 0.000 0.299 101 G C -0.682 174.182 174.900 -0.061 0.000 1.298 101 G CA -0.489 44.583 45.100 -0.047 0.000 0.952 101 G HN 1.092 nan 8.290 nan 0.000 0.477 102 G N -0.991 107.777 108.800 -0.054 0.000 2.662 102 G HA2 0.571 4.531 3.960 -0.001 0.000 0.302 102 G HA3 0.571 4.531 3.960 -0.001 0.000 0.302 102 G C -1.412 173.482 174.900 -0.010 0.000 1.389 102 G CA -0.445 44.628 45.100 -0.045 0.000 0.998 102 G HN 0.870 nan 8.290 nan 0.000 0.502 103 V N 2.188 122.110 119.914 0.013 0.000 2.407 103 V HA 0.351 4.470 4.120 -0.001 0.000 0.291 103 V C 0.327 176.527 176.094 0.176 0.000 1.018 103 V CA -0.802 61.542 62.300 0.074 0.000 0.842 103 V CB 1.307 33.151 31.823 0.035 0.000 0.996 103 V HN 0.874 nan 8.190 nan 0.000 0.426 104 Q N 3.402 123.342 119.800 0.232 0.000 2.300 104 Q HA 0.392 4.732 4.340 -0.001 0.000 0.280 104 Q C 0.127 176.270 176.000 0.238 0.000 1.033 104 Q CA 0.150 56.127 55.803 0.289 0.000 0.903 104 Q CB 0.851 29.706 28.738 0.195 0.000 1.195 104 Q HN 0.990 nan 8.270 nan 0.000 0.386 105 S N 3.430 119.226 115.700 0.161 0.000 2.697 105 S HA 0.438 4.907 4.470 -0.001 0.000 0.289 105 S C -0.656 173.796 174.600 -0.246 0.000 1.149 105 S CA -1.050 57.209 58.200 0.098 0.000 0.850 105 S CB 0.898 64.271 63.200 0.288 0.000 1.151 105 S HN 0.599 nan 8.310 nan 0.000 0.491 106 L N 2.834 123.704 121.223 -0.588 0.000 2.404 106 L HA 0.424 4.763 4.340 -0.001 0.000 0.277 106 L C 1.448 178.210 176.870 -0.180 0.000 1.184 106 L CA 1.685 56.218 54.840 -0.511 0.000 1.013 106 L CB -1.012 40.564 42.059 -0.805 0.000 1.318 106 L HN 1.299 nan 8.230 nan 0.000 0.435 107 G N 2.824 111.561 108.800 -0.105 0.000 2.749 107 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.242 107 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.242 107 G C 0.903 175.809 174.900 0.010 0.000 1.364 107 G CA -0.201 44.884 45.100 -0.025 0.000 0.888 107 G HN 0.699 nan 8.290 nan 0.000 0.566 108 G N -1.677 107.105 108.800 -0.030 0.000 2.422 108 G HA2 0.064 4.023 3.960 -0.001 0.000 0.218 108 G HA3 0.064 4.023 3.960 -0.001 0.000 0.218 108 G C 1.857 176.776 174.900 0.032 0.000 1.140 108 G CA 2.328 47.397 45.100 -0.052 0.000 0.775 108 G HN 1.168 nan 8.290 nan 0.000 0.545 109 T N 1.033 115.641 114.554 0.090 0.000 2.674 109 T HA -0.068 4.282 4.350 -0.001 0.000 0.265 109 T C 2.521 177.344 174.700 0.206 0.000 1.039 109 T CA 1.509 63.744 62.100 0.226 0.000 1.150 109 T CB -0.639 68.397 68.868 0.280 0.000 0.864 109 T HN 0.342 nan 8.240 nan 0.000 0.427 110 G N 1.046 109.951 108.800 0.175 0.000 2.422 110 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.218 110 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.218 110 G C 1.831 176.942 174.900 0.352 0.000 1.146 110 G CA 0.948 46.229 45.100 0.301 0.000 0.769 110 G HN 0.588 nan 8.290 nan 0.000 0.547 111 A N 0.585 123.553 122.820 0.246 0.000 1.902 111 A HA 0.082 4.402 4.320 -0.001 0.000 0.217 111 A C 2.445 180.204 177.584 0.291 0.000 1.181 111 A CA 1.305 53.489 52.037 0.245 0.000 0.623 111 A CB -0.433 18.682 19.000 0.191 0.000 0.818 111 A HN 0.354 nan 8.150 nan 0.000 0.443 112 L N -1.227 120.145 121.223 0.248 0.000 2.046 112 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 112 L C 2.784 179.733 176.870 0.132 0.000 1.077 112 L CA 1.733 56.684 54.840 0.185 0.000 0.747 112 L CB -0.412 41.701 42.059 0.090 0.000 0.896 112 L HN 0.381 nan 8.230 nan 0.000 0.432 113 R N 0.609 121.193 120.500 0.140 0.000 2.073 113 R HA -0.162 4.178 4.340 -0.001 0.000 0.234 113 R C 2.097 178.477 176.300 0.134 0.000 1.134 113 R CA 1.717 57.876 56.100 0.097 0.000 0.952 113 R CB -0.541 29.850 30.300 0.152 0.000 0.850 113 R HN 0.117 nan 8.270 nan 0.000 0.433 114 I N 0.255 120.934 120.570 0.181 0.000 2.163 114 I HA -0.130 4.040 4.170 -0.001 0.000 0.243 114 I C 2.247 178.500 176.117 0.227 0.000 1.085 114 I CA 1.920 63.305 61.300 0.141 0.000 1.347 114 I CB -1.761 36.314 38.000 0.126 0.000 1.044 114 I HN 0.436 nan 8.210 nan 0.000 0.408 115 G N 0.437 109.414 108.800 0.296 0.000 2.421 115 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.216 115 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.216 115 G C 1.857 177.177 174.900 0.701 0.000 1.171 115 G CA 1.086 46.456 45.100 0.451 0.000 0.775 115 G HN 0.499 nan 8.290 nan 0.000 0.543 116 A N 0.628 123.770 122.820 0.536 0.000 1.902 116 A HA -0.025 4.294 4.320 -0.001 0.000 0.217 116 A C 2.246 180.072 177.584 0.403 0.000 1.181 116 A CA 1.948 54.223 52.037 0.397 0.000 0.623 116 A CB -0.322 18.513 19.000 -0.275 0.000 0.818 116 A HN 0.300 nan 8.150 nan 0.000 0.443 117 E N -0.952 119.399 120.200 0.252 0.000 2.077 117 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 117 E C 1.760 178.487 176.600 0.211 0.000 0.989 117 E CA 1.148 57.643 56.400 0.158 0.000 0.800 117 E CB -0.492 29.267 29.700 0.099 0.000 0.746 117 E HN 0.714 nan 8.360 nan 0.000 0.452 118 F N 1.538 121.631 119.950 0.239 0.000 2.075 118 F HA -0.175 4.351 4.527 -0.001 0.000 0.297 118 F C 2.217 178.223 175.800 0.345 0.000 1.113 118 F CA 1.248 59.451 58.000 0.338 0.000 1.218 118 F CB -0.252 38.979 39.000 0.385 0.000 0.984 118 F HN -0.090 nan 8.300 nan 0.000 0.472 119 L N 0.078 121.611 121.223 0.518 0.000 2.083 119 L HA -0.210 4.130 4.340 -0.001 0.000 0.209 119 L C 2.736 179.795 176.870 0.314 0.000 1.083 119 L CA 1.173 56.261 54.840 0.414 0.000 0.752 119 L CB -1.268 41.044 42.059 0.422 0.000 0.899 119 L HN 0.257 nan 8.230 nan 0.000 0.433 120 A N -0.285 122.624 122.820 0.148 0.000 2.121 120 A HA -0.139 4.181 4.320 -0.001 0.000 0.218 120 A C 2.357 179.743 177.584 -0.330 0.000 1.154 120 A CA 1.303 53.148 52.037 -0.320 0.000 0.679 120 A CB -0.311 18.364 19.000 -0.541 0.000 0.795 120 A HN 0.384 nan 8.150 nan 0.000 0.458 121 R N -3.224 117.037 120.500 -0.399 0.000 2.191 121 R HA 0.077 4.417 4.340 -0.001 0.000 0.196 121 R C 0.907 176.643 176.300 -0.940 0.000 0.991 121 R CA 0.728 56.364 56.100 -0.774 0.000 1.075 121 R CB 0.069 29.706 30.300 -1.106 0.000 1.040 121 R HN 0.692 nan 8.270 nan 0.000 0.526 122 W N -1.098 119.981 121.300 -0.368 0.000 2.714 122 W HA 0.253 4.912 4.660 -0.001 0.000 0.353 122 W C -0.221 176.194 176.519 -0.174 0.000 0.999 122 W CA -0.744 56.381 57.345 -0.366 0.000 1.629 122 W CB 0.549 29.561 29.460 -0.746 0.000 1.106 122 W HN -0.090 nan 8.180 nan 0.000 0.545 123 Y N 2.203 122.474 120.300 -0.049 0.000 2.360 123 Y HA 0.278 4.827 4.550 -0.001 0.000 0.337 123 Y C 1.041 176.913 175.900 -0.047 0.000 1.039 123 Y CA -0.868 57.217 58.100 -0.026 0.000 1.109 123 Y CB 0.582 39.020 38.460 -0.036 0.000 1.201 123 Y HN 0.153 nan 8.280 nan 0.000 0.458 124 N N 3.531 121.696 118.700 -0.893 0.000 2.735 124 N HA -0.192 4.547 4.740 -0.001 0.000 0.248 124 N C -0.045 175.255 175.510 -0.349 0.000 1.083 124 N CA 0.697 53.289 53.050 -0.763 0.000 0.703 124 N CB -1.159 36.912 38.487 -0.694 0.000 1.005 124 N HN 1.433 nan 8.380 nan 0.000 0.550 125 G N -1.710 106.936 108.800 -0.257 0.000 2.409 125 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.421 125 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.421 125 G C -0.811 174.023 174.900 -0.110 0.000 1.259 125 G CA -0.177 44.834 45.100 -0.149 0.000 1.011 125 G HN 0.259 nan 8.290 nan 0.000 0.497 126 T N 1.793 116.277 114.554 -0.117 0.000 2.758 126 T HA 0.566 4.916 4.350 -0.001 0.000 0.285 126 T C 0.407 174.966 174.700 -0.235 0.000 0.981 126 T CA 0.258 62.244 62.100 -0.190 0.000 0.965 126 T CB 0.922 69.704 68.868 -0.143 0.000 0.927 126 T HN 1.097 nan 8.240 nan 0.000 0.448 127 N N 2.291 120.786 118.700 -0.341 0.000 2.738 127 N HA -0.163 4.576 4.740 -0.001 0.000 0.249 127 N C -0.585 174.804 175.510 -0.201 0.000 1.047 127 N CA 0.371 53.241 53.050 -0.299 0.000 0.707 127 N CB -0.967 37.355 38.487 -0.275 0.000 0.937 127 N HN 0.581 nan 8.380 nan 0.000 0.545 128 N N 1.276 119.880 118.700 -0.159 0.000 2.437 128 N HA 0.124 4.864 4.740 -0.001 0.000 0.243 128 N C 0.694 176.163 175.510 -0.067 0.000 1.041 128 N CA -0.242 52.763 53.050 -0.074 0.000 0.940 128 N CB 0.577 39.048 38.487 -0.027 0.000 1.133 128 N HN 0.016 nan 8.380 nan 0.000 0.506 129 K N 1.827 122.165 120.400 -0.103 0.000 2.374 129 K HA 0.126 4.446 4.320 -0.001 0.000 0.196 129 K C -0.164 176.491 176.600 0.093 0.000 1.023 129 K CA 0.094 56.284 56.287 -0.161 0.000 1.103 129 K CB 0.763 33.145 32.500 -0.198 0.000 0.848 129 K HN 0.505 nan 8.250 nan 0.000 0.528 130 D N 1.119 121.594 120.400 0.125 0.000 2.354 130 D HA -0.016 4.623 4.640 -0.001 0.000 0.209 130 D C -0.026 176.410 176.300 0.227 0.000 1.015 130 D CA 0.376 54.469 54.000 0.155 0.000 0.867 130 D CB 0.235 41.089 40.800 0.091 0.000 0.933 130 D HN -0.011 nan 8.370 nan 0.000 0.520 131 T N 3.554 118.302 114.554 0.324 0.000 2.871 131 T HA 0.113 4.463 4.350 -0.001 0.000 0.296 131 T C -2.383 172.470 174.700 0.254 0.000 0.998 131 T CA -0.857 61.442 62.100 0.333 0.000 1.162 131 T CB 0.986 70.127 68.868 0.455 0.000 0.947 131 T HN -0.040 nan 8.240 nan 0.000 0.536 132 P HA 0.249 nan 4.420 nan 0.000 0.268 132 P C -0.909 176.371 177.300 -0.033 0.000 1.205 132 P CA -0.354 62.776 63.100 0.049 0.000 0.771 132 P CB 0.525 32.287 31.700 0.102 0.000 0.858 133 V N 4.651 124.420 119.914 -0.242 0.000 2.448 133 V HA 0.343 4.462 4.120 -0.001 0.000 0.295 133 V C -0.710 175.121 176.094 -0.439 0.000 1.025 133 V CA -0.438 61.623 62.300 -0.397 0.000 0.859 133 V CB 0.871 32.302 31.823 -0.654 0.000 0.988 133 V HN 0.391 nan 8.190 nan 0.000 0.431 134 Y N 3.508 123.468 120.300 -0.567 0.000 2.377 134 Y HA 0.706 5.256 4.550 -0.001 0.000 0.339 134 Y C 0.178 175.866 175.900 -0.354 0.000 1.011 134 Y CA -0.840 56.948 58.100 -0.520 0.000 1.093 134 Y CB 2.181 40.036 38.460 -1.008 0.000 1.201 134 Y HN 0.542 nan 8.280 nan 0.000 0.455 135 V N -0.247 119.551 119.914 -0.193 0.000 2.864 135 V HA 0.790 4.910 4.120 -0.001 0.000 0.314 135 V C -0.060 175.600 176.094 -0.723 0.000 1.073 135 V CA -1.189 60.943 62.300 -0.281 0.000 0.956 135 V CB 1.497 33.208 31.823 -0.187 0.000 1.023 135 V HN 0.788 nan 8.190 nan 0.000 0.435 136 S N 1.870 117.055 115.700 -0.859 0.000 2.584 136 S HA 0.420 4.889 4.470 -0.001 0.000 0.270 136 S C 0.277 174.583 174.600 -0.490 0.000 1.346 136 S CA 0.136 57.634 58.200 -1.171 0.000 1.018 136 S CB 1.160 63.896 63.200 -0.773 0.000 0.899 136 S HN 1.585 nan 8.310 nan 0.000 0.542 137 S N 3.118 118.610 115.700 -0.347 0.000 2.532 137 S HA 0.532 5.001 4.470 -0.001 0.000 0.318 137 S C -2.323 172.292 174.600 0.024 0.000 1.083 137 S CA -1.629 56.511 58.200 -0.100 0.000 1.131 137 S CB 0.301 63.479 63.200 -0.037 0.000 0.973 137 S HN 0.715 nan 8.310 nan 0.000 0.468 138 P HA 0.502 nan 4.420 nan 0.000 0.284 138 P C -0.369 176.888 177.300 -0.071 0.000 1.292 138 P CA -0.371 62.698 63.100 -0.052 0.000 0.800 138 P CB 1.345 33.016 31.700 -0.049 0.000 1.188 139 T N -1.951 112.571 114.554 -0.054 0.000 2.787 139 T HA 0.359 4.709 4.350 -0.001 0.000 0.297 139 T C -1.835 172.870 174.700 0.008 0.000 1.221 139 T CA -0.539 61.571 62.100 0.016 0.000 1.006 139 T CB 0.287 69.285 68.868 0.216 0.000 1.328 139 T HN 0.390 nan 8.240 nan 0.000 0.509 140 W N 2.883 124.064 121.300 -0.198 0.000 2.322 140 W HA 0.239 4.898 4.660 -0.001 0.000 0.328 140 W C 1.027 177.374 176.519 -0.287 0.000 1.395 140 W CA -0.141 57.011 57.345 -0.322 0.000 1.267 140 W CB 0.174 29.352 29.460 -0.469 0.000 1.259 140 W HN 0.880 nan 8.180 nan 0.000 0.560 141 E N 2.819 122.683 120.200 -0.560 0.000 2.197 141 E HA -0.380 3.970 4.350 -0.001 0.000 0.205 141 E C 1.487 177.720 176.600 -0.613 0.000 1.029 141 E CA 2.153 58.238 56.400 -0.525 0.000 0.828 141 E CB -0.364 29.021 29.700 -0.525 0.000 0.737 141 E HN 0.499 nan 8.360 nan 0.000 0.464 142 N N -0.788 117.197 118.700 -1.191 0.000 2.398 142 N HA -0.005 4.734 4.740 -0.001 0.000 0.188 142 N C 0.895 176.181 175.510 -0.374 0.000 1.122 142 N CA 0.359 52.855 53.050 -0.923 0.000 0.866 142 N CB 0.042 37.659 38.487 -1.450 0.000 0.970 142 N HN 0.405 nan 8.380 nan 0.000 0.462 143 H N -0.500 118.485 119.070 -0.141 0.000 2.290 143 H HA -0.066 4.489 4.556 -0.001 0.000 0.298 143 H C 1.279 176.722 175.328 0.191 0.000 1.087 143 H CA 1.631 57.780 56.048 0.168 0.000 1.291 143 H CB 0.181 30.039 29.762 0.160 0.000 1.369 143 H HN 0.314 nan 8.280 nan 0.000 0.492 144 N N -0.110 118.701 118.700 0.184 0.000 2.069 144 N HA -0.145 4.594 4.740 -0.001 0.000 0.191 144 N C 2.147 177.742 175.510 0.142 0.000 1.031 144 N CA 1.178 54.306 53.050 0.130 0.000 0.852 144 N CB -0.683 37.823 38.487 0.032 0.000 1.018 144 N HN 0.360 nan 8.380 nan 0.000 0.423 145 G N 0.603 109.437 108.800 0.056 0.000 2.440 145 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.218 145 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.218 145 G C 1.590 176.530 174.900 0.067 0.000 1.154 145 G CA 0.917 46.037 45.100 0.033 0.000 0.767 145 G HN 0.196 nan 8.290 nan 0.000 0.552 146 V N 0.183 120.144 119.914 0.077 0.000 2.295 146 V HA -0.123 3.996 4.120 -0.001 0.000 0.246 146 V C 2.518 178.584 176.094 -0.046 0.000 1.049 146 V CA 1.704 64.006 62.300 0.003 0.000 1.024 146 V CB -0.589 31.221 31.823 -0.022 0.000 0.648 146 V HN 0.338 nan 8.190 nan 0.000 0.447 147 F N 0.307 120.342 119.950 0.141 0.000 2.186 147 F HA -0.141 4.385 4.527 -0.001 0.000 0.299 147 F C 2.606 178.560 175.800 0.256 0.000 1.090 147 F CA 1.864 59.996 58.000 0.221 0.000 1.307 147 F CB -1.016 38.040 39.000 0.092 0.000 1.019 147 F HN 0.053 nan 8.300 nan 0.000 0.489 148 T N -1.015 113.715 114.554 0.294 0.000 2.708 148 T HA -0.169 4.180 4.350 -0.001 0.000 0.266 148 T C 1.972 176.747 174.700 0.125 0.000 1.037 148 T CA 2.038 64.253 62.100 0.192 0.000 1.146 148 T CB -0.533 68.405 68.868 0.117 0.000 0.865 148 T HN 0.235 nan 8.240 nan 0.000 0.435 149 T N 1.881 116.490 114.554 0.091 0.000 2.867 149 T HA 0.036 4.386 4.350 -0.001 0.000 0.268 149 T C 2.238 176.955 174.700 0.029 0.000 1.057 149 T CA 0.974 63.102 62.100 0.046 0.000 1.136 149 T CB -0.371 68.517 68.868 0.034 0.000 0.874 149 T HN 0.408 nan 8.240 nan 0.000 0.466 150 A N 0.431 123.283 122.820 0.054 0.000 2.168 150 A HA 0.448 4.768 4.320 -0.001 0.000 0.215 150 A C 2.048 179.574 177.584 -0.097 0.000 1.152 150 A CA 1.171 53.217 52.037 0.015 0.000 0.716 150 A CB -0.678 18.379 19.000 0.095 0.000 0.794 150 A HN 0.743 nan 8.150 nan 0.000 0.465 151 G N -2.611 106.155 108.800 -0.058 0.000 2.184 151 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.206 151 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.206 151 G C -0.036 174.775 174.900 -0.149 0.000 0.995 151 G CA -0.205 44.815 45.100 -0.134 0.000 0.651 151 G HN 0.268 nan 8.290 nan 0.000 0.511 152 F N 1.576 121.584 119.950 0.096 0.000 2.543 152 F HA 0.410 4.936 4.527 -0.001 0.000 0.375 152 F C 1.723 177.563 175.800 0.067 0.000 1.075 152 F CA 0.539 58.603 58.000 0.107 0.000 1.225 152 F CB 0.988 40.097 39.000 0.182 0.000 1.099 152 F HN -0.030 nan 8.300 nan 0.000 0.561 153 K N 0.577 121.108 120.400 0.218 0.000 2.284 153 K HA -0.031 4.289 4.320 -0.001 0.000 0.198 153 K C 0.001 176.660 176.600 0.099 0.000 1.048 153 K CA 0.631 56.989 56.287 0.119 0.000 0.987 153 K CB 0.212 32.757 32.500 0.074 0.000 0.800 153 K HN 0.411 nan 8.250 nan 0.000 0.486 154 D N 0.985 121.456 120.400 0.118 0.000 2.432 154 D HA 0.231 4.870 4.640 -0.001 0.000 0.265 154 D C -1.233 175.040 176.300 -0.045 0.000 1.160 154 D CA -0.385 53.634 54.000 0.031 0.000 0.911 154 D CB 0.218 41.043 40.800 0.043 0.000 1.052 154 D HN -0.050 nan 8.370 nan 0.000 0.508 155 I N 3.498 124.028 120.570 -0.067 0.000 2.321 155 I HA 0.397 4.567 4.170 -0.001 0.000 0.291 155 I C 0.830 176.810 176.117 -0.229 0.000 0.998 155 I CA -0.520 60.687 61.300 -0.154 0.000 1.227 155 I CB 1.100 39.057 38.000 -0.072 0.000 1.368 155 I HN 0.003 nan 8.210 nan 0.000 0.466 156 R N 3.471 123.723 120.500 -0.413 0.000 2.923 156 R HA 0.735 5.074 4.340 -0.001 0.000 0.252 156 R C -0.818 175.268 176.300 -0.356 0.000 1.130 156 R CA -0.971 54.843 56.100 -0.476 0.000 1.043 156 R CB 1.996 31.705 30.300 -0.985 0.000 1.205 156 R HN 0.448 nan 8.270 nan 0.000 0.495 157 S N 0.284 115.871 115.700 -0.189 0.000 2.536 157 S HA 0.481 4.951 4.470 -0.001 0.000 0.298 157 S C -1.474 173.218 174.600 0.154 0.000 1.083 157 S CA -0.720 57.428 58.200 -0.086 0.000 0.995 157 S CB 0.947 64.102 63.200 -0.075 0.000 1.058 157 S HN 0.458 nan 8.310 nan 0.000 0.488 158 Y N 0.079 120.479 120.300 0.165 0.000 2.409 158 Y HA 0.687 5.237 4.550 -0.001 0.000 0.339 158 Y C 0.087 176.033 175.900 0.076 0.000 1.033 158 Y CA -1.379 56.850 58.100 0.214 0.000 1.094 158 Y CB 0.481 39.124 38.460 0.304 0.000 1.210 158 Y HN 0.416 nan 8.280 nan 0.000 0.456 159 R N 1.995 122.660 120.500 0.275 0.000 2.640 159 R HA 0.051 4.390 4.340 -0.001 0.000 0.270 159 R C -0.887 175.514 176.300 0.168 0.000 1.024 159 R CA 0.759 56.961 56.100 0.170 0.000 1.085 159 R CB 0.209 30.602 30.300 0.156 0.000 0.963 159 R HN 0.983 nan 8.270 nan 0.000 0.426 160 Y N 1.420 121.692 120.300 -0.046 0.000 3.267 160 Y HA 0.055 4.604 4.550 -0.001 0.000 0.156 160 Y C -0.866 175.014 175.900 -0.034 0.000 0.922 160 Y CA -0.204 57.826 58.100 -0.117 0.000 1.867 160 Y CB 0.338 38.634 38.460 -0.274 0.000 1.383 160 Y HN 0.632 nan 8.280 nan 0.000 0.284 161 W N 4.734 126.020 121.300 -0.024 0.000 2.266 161 W HA 0.314 4.973 4.660 -0.000 0.000 0.317 161 W C -1.038 175.449 176.519 -0.054 0.000 1.310 161 W CA 0.157 57.456 57.345 -0.076 0.000 1.207 161 W CB 0.987 30.430 29.460 -0.029 0.000 1.199 161 W HN 0.223 nan 8.180 nan 0.000 0.544 162 D N 4.579 124.513 120.400 -0.776 0.000 2.427 162 D HA 0.114 4.753 4.640 -0.001 0.000 0.226 162 D C 1.172 176.845 176.300 -1.045 0.000 1.076 162 D CA -0.114 53.490 54.000 -0.661 0.000 0.849 162 D CB 1.500 42.018 40.800 -0.470 0.000 1.052 162 D HN 0.373 nan 8.370 nan 0.000 0.515 163 T N 2.550 116.731 114.554 -0.621 0.000 2.720 163 T HA -0.172 4.177 4.350 -0.001 0.000 0.268 163 T C 1.534 176.067 174.700 -0.278 0.000 1.037 163 T CA 0.972 62.893 62.100 -0.299 0.000 1.144 163 T CB 0.138 69.029 68.868 0.039 0.000 0.864 163 T HN 0.503 nan 8.240 nan 0.000 0.444 164 E N 0.574 120.617 120.200 -0.262 0.000 2.046 164 E HA -0.100 4.250 4.350 -0.001 0.000 0.190 164 E C 1.958 178.390 176.600 -0.280 0.000 0.982 164 E CA 0.874 57.144 56.400 -0.217 0.000 0.800 164 E CB 0.085 29.689 29.700 -0.160 0.000 0.756 164 E HN 0.171 nan 8.360 nan 0.000 0.449 165 K N 0.291 120.484 120.400 -0.346 0.000 2.418 165 K HA 0.075 4.394 4.320 -0.001 0.000 0.195 165 K C -0.024 176.306 176.600 -0.450 0.000 1.035 165 K CA 0.166 56.248 56.287 -0.342 0.000 1.003 165 K CB 0.056 32.372 32.500 -0.306 0.000 0.793 165 K HN 0.079 nan 8.250 nan 0.000 0.494 166 R N -0.706 119.386 120.500 -0.680 0.000 3.264 166 R HA -0.181 4.159 4.340 -0.001 0.000 0.251 166 R C 0.288 176.158 176.300 -0.716 0.000 0.971 166 R CA 0.501 56.081 56.100 -0.867 0.000 0.658 166 R CB -2.060 27.864 30.300 -0.627 0.000 1.095 166 R HN 0.422 nan 8.270 nan 0.000 0.443 167 G N -0.836 107.429 108.800 -0.891 0.000 2.561 167 G HA2 0.497 4.456 3.960 -0.001 0.000 0.310 167 G HA3 0.497 4.456 3.960 -0.001 0.000 0.310 167 G C -1.550 173.092 174.900 -0.430 0.000 1.292 167 G CA -1.065 43.799 45.100 -0.394 0.000 0.811 167 G HN 0.077 nan 8.290 nan 0.000 0.482 168 L N 0.965 122.009 121.223 -0.299 0.000 2.410 168 L HA 0.460 4.800 4.340 -0.001 0.000 0.273 168 L C -0.134 176.558 176.870 -0.297 0.000 1.152 168 L CA -0.393 54.217 54.840 -0.383 0.000 0.855 168 L CB 1.088 42.919 42.059 -0.379 0.000 1.129 168 L HN 0.461 nan 8.230 nan 0.000 0.463 169 D N 4.131 124.366 120.400 -0.275 0.000 2.558 169 D HA 0.006 4.646 4.640 -0.001 0.000 0.221 169 D C 1.021 177.288 176.300 -0.056 0.000 1.143 169 D CA -0.094 53.815 54.000 -0.151 0.000 1.010 169 D CB 0.163 40.899 40.800 -0.107 0.000 1.068 169 D HN 0.602 nan 8.370 nan 0.000 0.511 170 L N 2.601 123.777 121.223 -0.078 0.000 2.046 170 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 170 L C 1.923 178.789 176.870 -0.006 0.000 1.077 170 L CA 1.738 56.557 54.840 -0.036 0.000 0.747 170 L CB -0.241 41.759 42.059 -0.099 0.000 0.896 170 L HN 0.245 nan 8.230 nan 0.000 0.432 171 Q N -0.207 119.578 119.800 -0.025 0.000 2.124 171 Q HA -0.085 4.254 4.340 -0.001 0.000 0.202 171 Q C 2.135 178.154 176.000 0.032 0.000 0.977 171 Q CA 1.679 57.473 55.803 -0.014 0.000 0.850 171 Q CB -1.043 27.678 28.738 -0.028 0.000 0.901 171 Q HN 0.604 nan 8.270 nan 0.000 0.429 172 G N -0.360 108.475 108.800 0.058 0.000 2.404 172 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.215 172 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.215 172 G C 1.262 176.294 174.900 0.220 0.000 1.174 172 G CA 0.565 45.730 45.100 0.108 0.000 0.780 172 G HN 0.362 nan 8.290 nan 0.000 0.537 173 F N 1.774 121.749 119.950 0.042 0.000 2.069 173 F HA -0.024 4.502 4.527 -0.001 0.000 0.298 173 F C 2.547 178.339 175.800 -0.014 0.000 1.113 173 F CA 1.032 59.075 58.000 0.072 0.000 1.214 173 F CB -0.866 38.151 39.000 0.027 0.000 0.978 173 F HN 0.055 nan 8.300 nan 0.000 0.474 174 L N -0.536 120.704 121.223 0.029 0.000 2.079 174 L HA -0.250 4.089 4.340 -0.001 0.000 0.210 174 L C 2.437 179.290 176.870 -0.030 0.000 1.081 174 L CA 1.488 56.258 54.840 -0.117 0.000 0.752 174 L CB -0.984 40.990 42.059 -0.141 0.000 0.896 174 L HN 0.057 nan 8.230 nan 0.000 0.433 175 S N -0.423 115.300 115.700 0.039 0.000 2.382 175 S HA -0.167 4.303 4.470 -0.001 0.000 0.228 175 S C 1.504 176.160 174.600 0.092 0.000 1.027 175 S CA 1.274 59.504 58.200 0.051 0.000 0.991 175 S CB -0.274 62.964 63.200 0.063 0.000 0.823 175 S HN 0.445 nan 8.310 nan 0.000 0.469 176 D N 1.547 122.050 120.400 0.171 0.000 2.144 176 D HA 0.013 4.653 4.640 -0.001 0.000 0.200 176 D C 1.898 178.285 176.300 0.146 0.000 0.978 176 D CA 0.645 54.794 54.000 0.249 0.000 0.833 176 D CB -0.332 40.718 40.800 0.417 0.000 0.961 176 D HN 0.301 nan 8.370 nan 0.000 0.470 177 L N 0.884 122.122 121.223 0.025 0.000 2.017 177 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 177 L C 2.415 179.199 176.870 -0.143 0.000 1.073 177 L CA 0.978 55.680 54.840 -0.229 0.000 0.745 177 L CB -0.241 41.578 42.059 -0.400 0.000 0.894 177 L HN -0.092 nan 8.230 nan 0.000 0.432 178 E N 0.121 120.270 120.200 -0.084 0.000 2.153 178 E HA -0.171 4.178 4.350 -0.001 0.000 0.194 178 E C 1.617 178.208 176.600 -0.014 0.000 0.988 178 E CA 0.946 57.309 56.400 -0.062 0.000 0.811 178 E CB -0.257 29.418 29.700 -0.042 0.000 0.746 178 E HN 0.485 nan 8.360 nan 0.000 0.466 179 N N 0.225 118.947 118.700 0.037 0.000 2.336 179 N HA 0.056 4.796 4.740 -0.001 0.000 0.189 179 N C 0.005 175.594 175.510 0.131 0.000 1.113 179 N CA 0.093 53.193 53.050 0.084 0.000 0.858 179 N CB 0.481 39.035 38.487 0.112 0.000 0.970 179 N HN -0.039 nan 8.380 nan 0.000 0.471 180 A N 2.245 125.129 122.820 0.107 0.000 2.409 180 A HA 0.385 4.705 4.320 -0.001 0.000 0.262 180 A C -2.206 175.482 177.584 0.173 0.000 1.113 180 A CA -1.023 51.119 52.037 0.176 0.000 0.790 180 A CB 0.053 19.089 19.000 0.060 0.000 1.046 180 A HN -0.054 nan 8.150 nan 0.000 0.496 181 P HA 0.089 nan 4.420 nan 0.000 0.266 181 P C -0.315 177.110 177.300 0.209 0.000 1.195 181 P CA 0.179 63.407 63.100 0.212 0.000 0.768 181 P CB 0.344 32.193 31.700 0.248 0.000 0.838 182 E N 1.829 122.117 120.200 0.147 0.000 2.442 182 E HA -0.011 4.339 4.350 -0.001 0.000 0.262 182 E C -0.068 176.671 176.600 0.231 0.000 1.004 182 E CA 0.341 56.766 56.400 0.042 0.000 0.928 182 E CB -0.263 29.422 29.700 -0.024 0.000 0.937 182 E HN 0.379 nan 8.360 nan 0.000 0.446 183 F N -0.791 119.374 119.950 0.358 0.000 2.656 183 F HA -0.295 4.231 4.527 -0.001 0.000 0.381 183 F C 0.777 176.864 175.800 0.478 0.000 0.603 183 F CA 0.617 58.863 58.000 0.410 0.000 1.335 183 F CB -1.967 37.170 39.000 0.229 0.000 1.836 183 F HN 0.238 nan 8.300 nan 0.000 0.290 184 S N 0.914 116.933 115.700 0.531 0.000 2.566 184 S HA 0.402 4.872 4.470 -0.001 0.000 0.280 184 S C 0.482 175.397 174.600 0.526 0.000 1.343 184 S CA -0.205 58.296 58.200 0.502 0.000 1.036 184 S CB 0.594 64.110 63.200 0.527 0.000 0.866 184 S HN 0.213 nan 8.310 nan 0.000 0.526 185 I N 2.652 123.428 120.570 0.343 0.000 2.365 185 I HA 0.315 4.484 4.170 -0.001 0.000 0.291 185 I C -0.789 175.421 176.117 0.155 0.000 1.004 185 I CA -0.087 61.374 61.300 0.268 0.000 1.311 185 I CB 0.576 38.583 38.000 0.011 0.000 1.401 185 I HN 0.400 nan 8.210 nan 0.000 0.491 186 F N 5.454 125.480 119.950 0.126 0.000 2.449 186 F HA 0.393 4.919 4.527 -0.001 0.000 0.342 186 F C -0.069 175.735 175.800 0.006 0.000 1.127 186 F CA -0.734 57.314 58.000 0.080 0.000 0.975 186 F CB 1.677 40.677 39.000 0.001 0.000 1.146 186 F HN 0.005 nan 8.300 nan 0.000 0.444 187 V N 6.087 126.022 119.914 0.035 0.000 2.389 187 V HA 0.298 4.417 4.120 -0.001 0.000 0.264 187 V C -0.029 176.101 176.094 0.061 0.000 1.049 187 V CA -0.436 61.783 62.300 -0.134 0.000 0.932 187 V CB 0.536 32.043 31.823 -0.527 0.000 1.011 187 V HN 0.493 nan 8.190 nan 0.000 0.475 188 L N 5.075 126.289 121.223 -0.015 0.000 2.329 188 L HA 0.566 4.905 4.340 -0.001 0.000 0.279 188 L C 0.040 177.057 176.870 0.245 0.000 1.014 188 L CA -0.665 54.263 54.840 0.147 0.000 0.814 188 L CB 1.481 43.396 42.059 -0.240 0.000 1.257 188 L HN 0.571 nan 8.230 nan 0.000 0.424 189 H N 2.100 121.402 119.070 0.387 0.000 2.668 189 H HA 0.167 4.723 4.556 -0.001 0.000 0.303 189 H C 0.632 176.311 175.328 0.585 0.000 1.074 189 H CA -0.162 56.130 56.048 0.407 0.000 1.406 189 H CB 1.923 31.891 29.762 0.342 0.000 1.442 189 H HN 0.893 nan 8.280 nan 0.000 0.482 190 A N 3.873 127.042 122.820 0.580 0.000 1.908 190 A HA -0.104 4.216 4.320 -0.001 0.000 0.218 190 A C 1.197 179.048 177.584 0.446 0.000 1.181 190 A CA 1.552 53.839 52.037 0.417 0.000 0.627 190 A CB -0.317 18.761 19.000 0.129 0.000 0.818 190 A HN 0.854 nan 8.150 nan 0.000 0.445 191 C N -6.605 112.973 119.300 0.463 0.000 3.292 191 C HA 0.681 5.141 4.460 -0.001 0.000 0.338 191 C C 0.457 175.692 174.990 0.409 0.000 1.323 191 C CA -0.648 58.632 59.018 0.438 0.000 1.232 191 C CB 0.786 28.726 27.740 0.334 0.000 1.517 191 C HN 2.288 nan 8.230 nan 0.000 0.470 192 A N 1.291 124.301 122.820 0.317 0.000 2.416 192 A HA -0.101 4.218 4.320 -0.001 0.000 0.293 192 A C 0.313 178.033 177.584 0.226 0.000 1.452 192 A CA 1.285 53.432 52.037 0.183 0.000 0.738 192 A CB -2.294 16.698 19.000 -0.014 0.000 1.123 192 A HN 2.211 nan 8.150 nan 0.000 0.389 193 H N 0.727 119.903 119.070 0.176 0.000 3.140 193 H HA 0.107 4.663 4.556 -0.001 0.000 0.316 193 H C 0.279 175.601 175.328 -0.010 0.000 0.986 193 H CA 1.675 57.723 56.048 -0.000 0.000 1.397 193 H CB 0.406 30.110 29.762 -0.097 0.000 1.377 193 H HN 0.711 nan 8.280 nan 0.000 0.585 194 N N 6.924 125.373 118.700 -0.419 0.000 2.446 194 N HA 0.172 4.912 4.740 -0.001 0.000 0.265 194 N C -2.292 172.969 175.510 -0.415 0.000 0.975 194 N CA -2.272 50.691 53.050 -0.145 0.000 0.928 194 N CB 1.752 40.348 38.487 0.182 0.000 1.160 194 N HN 0.373 nan 8.380 nan 0.000 0.495 195 P HA 0.111 nan 4.420 nan 0.000 0.275 195 P C 0.768 177.955 177.300 -0.189 0.000 1.310 195 P CA 0.271 63.224 63.100 -0.245 0.000 0.904 195 P CB 0.377 31.970 31.700 -0.180 0.000 1.381 196 T N -3.912 110.466 114.554 -0.293 0.000 2.942 196 T HA 0.153 4.502 4.350 -0.001 0.000 0.265 196 T C 1.752 176.471 174.700 0.032 0.000 1.062 196 T CA 1.467 63.337 62.100 -0.385 0.000 1.139 196 T CB -1.211 67.330 68.868 -0.546 0.000 0.883 196 T HN 0.170 nan 8.240 nan 0.000 0.468 197 G N 0.751 109.652 108.800 0.167 0.000 2.184 197 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.264 197 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.264 197 G C 0.252 175.287 174.900 0.225 0.000 0.975 197 G CA 0.434 45.650 45.100 0.193 0.000 0.642 197 G HN 0.775 nan 8.290 nan 0.000 0.536 198 T N 1.975 116.681 114.554 0.254 0.000 2.743 198 T HA 0.544 4.893 4.350 -0.001 0.000 0.293 198 T C -0.558 174.293 174.700 0.252 0.000 0.945 198 T CA -0.157 62.089 62.100 0.243 0.000 1.030 198 T CB 1.555 70.585 68.868 0.269 0.000 0.912 198 T HN 0.231 nan 8.240 nan 0.000 0.483 199 D N 3.376 123.899 120.400 0.205 0.000 2.340 199 D HA 0.484 5.124 4.640 -0.001 0.000 0.240 199 D C -2.335 174.003 176.300 0.064 0.000 1.001 199 D CA -1.847 52.300 54.000 0.244 0.000 0.888 199 D CB 1.424 42.417 40.800 0.323 0.000 1.310 199 D HN 0.185 nan 8.370 nan 0.000 0.474 200 P HA 0.170 nan 4.420 nan 0.000 0.274 200 P C -0.087 177.132 177.300 -0.135 0.000 1.231 200 P CA -0.365 62.546 63.100 -0.316 0.000 0.790 200 P CB 0.374 31.520 31.700 -0.924 0.000 0.951 201 T N -1.016 113.476 114.554 -0.104 0.000 2.816 201 T HA 0.253 4.603 4.350 -0.001 0.000 0.282 201 T C -1.899 172.809 174.700 0.013 0.000 0.993 201 T CA -1.735 60.346 62.100 -0.032 0.000 0.994 201 T CB 0.093 68.917 68.868 -0.074 0.000 1.025 201 T HN 0.121 nan 8.240 nan 0.000 0.529 202 P HA -0.109 nan 4.420 nan 0.000 0.216 202 P C 1.205 178.428 177.300 -0.128 0.000 1.150 202 P CA 1.109 63.956 63.100 -0.422 0.000 0.843 202 P CB 0.026 31.071 31.700 -1.092 0.000 0.787 203 E N -0.542 119.585 120.200 -0.122 0.000 2.106 203 E HA -0.176 4.174 4.350 -0.001 0.000 0.192 203 E C 2.107 178.692 176.600 -0.025 0.000 0.984 203 E CA 1.215 57.577 56.400 -0.063 0.000 0.806 203 E CB -0.918 28.738 29.700 -0.073 0.000 0.750 203 E HN 0.412 nan 8.360 nan 0.000 0.458 204 Q N -0.982 118.787 119.800 -0.052 0.000 2.123 204 Q HA -0.096 4.243 4.340 -0.001 0.000 0.199 204 Q C 1.883 177.859 176.000 -0.040 0.000 0.966 204 Q CA 1.038 56.780 55.803 -0.101 0.000 0.845 204 Q CB -0.283 28.341 28.738 -0.191 0.000 0.907 204 Q HN 0.387 nan 8.270 nan 0.000 0.439 205 W N 1.573 122.916 121.300 0.072 0.000 2.342 205 W HA -0.189 4.470 4.660 -0.001 0.000 0.297 205 W C 2.094 178.676 176.519 0.105 0.000 1.213 205 W CA 0.852 58.319 57.345 0.202 0.000 1.251 205 W CB 0.115 29.848 29.460 0.455 0.000 1.136 205 W HN 0.067 nan 8.180 nan 0.000 0.526 206 K N -0.004 120.533 120.400 0.228 0.000 2.097 206 K HA -0.217 4.102 4.320 -0.001 0.000 0.206 206 K C 1.889 178.555 176.600 0.109 0.000 1.049 206 K CA 1.475 57.834 56.287 0.120 0.000 0.933 206 K CB -0.427 32.098 32.500 0.041 0.000 0.717 206 K HN 0.321 nan 8.250 nan 0.000 0.442 207 Q N 0.611 120.431 119.800 0.034 0.000 2.079 207 Q HA -0.105 4.234 4.340 -0.001 0.000 0.200 207 Q C 2.187 178.135 176.000 -0.086 0.000 0.974 207 Q CA 1.201 56.980 55.803 -0.039 0.000 0.840 207 Q CB -0.122 28.562 28.738 -0.090 0.000 0.898 207 Q HN 0.311 nan 8.270 nan 0.000 0.430 208 I N 0.653 121.161 120.570 -0.103 0.000 2.142 208 I HA -0.307 3.862 4.170 -0.001 0.000 0.240 208 I C 2.448 178.538 176.117 -0.045 0.000 1.078 208 I CA 1.111 62.294 61.300 -0.196 0.000 1.343 208 I CB -0.440 37.434 38.000 -0.210 0.000 1.046 208 I HN 0.168 nan 8.210 nan 0.000 0.405 209 A N -0.196 122.666 122.820 0.070 0.000 1.940 209 A HA -0.247 4.073 4.320 -0.001 0.000 0.219 209 A C 2.472 180.086 177.584 0.050 0.000 1.176 209 A CA 2.348 54.311 52.037 -0.124 0.000 0.631 209 A CB -0.851 17.949 19.000 -0.334 0.000 0.814 209 A HN 0.396 nan 8.150 nan 0.000 0.446 210 S N -0.652 115.064 115.700 0.027 0.000 2.359 210 S HA -0.158 4.312 4.470 -0.001 0.000 0.224 210 S C 1.936 176.507 174.600 -0.049 0.000 1.035 210 S CA 1.651 59.848 58.200 -0.004 0.000 1.018 210 S CB -0.478 62.710 63.200 -0.021 0.000 0.876 210 S HN 0.396 nan 8.310 nan 0.000 0.448 211 V N 1.954 121.813 119.914 -0.091 0.000 2.358 211 V HA -0.181 3.939 4.120 -0.001 0.000 0.246 211 V C 2.219 178.233 176.094 -0.134 0.000 1.047 211 V CA 1.662 63.876 62.300 -0.143 0.000 1.035 211 V CB -0.692 31.011 31.823 -0.200 0.000 0.658 211 V HN 0.472 nan 8.190 nan 0.000 0.452 212 M N -0.205 119.354 119.600 -0.069 0.000 2.117 212 M HA -0.231 4.248 4.480 -0.001 0.000 0.262 212 M C 2.353 178.745 176.300 0.154 0.000 1.065 212 M CA 2.018 57.345 55.300 0.045 0.000 1.114 212 M CB -0.518 32.176 32.600 0.156 0.000 1.361 212 M HN 0.240 nan 8.290 nan 0.000 0.408 213 K N 0.525 121.015 120.400 0.150 0.000 2.009 213 K HA -0.214 4.105 4.320 -0.001 0.000 0.210 213 K C 2.111 178.593 176.600 -0.197 0.000 1.049 213 K CA 1.677 57.871 56.287 -0.155 0.000 0.929 213 K CB -0.104 32.238 32.500 -0.263 0.000 0.714 213 K HN 0.102 nan 8.250 nan 0.000 0.440 214 R N 0.344 120.706 120.500 -0.231 0.000 2.096 214 R HA -0.060 4.280 4.340 -0.001 0.000 0.235 214 R C 1.592 177.493 176.300 -0.664 0.000 1.127 214 R CA 1.587 57.470 56.100 -0.362 0.000 0.968 214 R CB 0.084 30.244 30.300 -0.234 0.000 0.861 214 R HN 0.139 nan 8.270 nan 0.000 0.440 215 R N -0.556 119.632 120.500 -0.519 0.000 2.359 215 R HA 0.086 4.425 4.340 -0.001 0.000 0.231 215 R C -0.482 175.508 176.300 -0.515 0.000 0.913 215 R CA 0.015 55.785 56.100 -0.551 0.000 1.075 215 R CB 0.386 30.522 30.300 -0.272 0.000 1.087 215 R HN 0.118 nan 8.270 nan 0.000 0.515 216 F N 0.166 120.000 119.950 -0.194 0.000 3.074 216 F HA -0.231 4.295 4.527 -0.001 0.000 0.287 216 F C -0.251 175.513 175.800 -0.060 0.000 0.932 216 F CA -0.139 57.715 58.000 -0.244 0.000 0.995 216 F CB -2.387 36.183 39.000 -0.717 0.000 0.966 216 F HN 0.003 nan 8.300 nan 0.000 0.721 217 L N 0.250 121.593 121.223 0.201 0.000 2.326 217 L HA 0.389 4.729 4.340 -0.001 0.000 0.278 217 L C 0.394 177.523 176.870 0.431 0.000 1.092 217 L CA -0.568 54.447 54.840 0.292 0.000 0.810 217 L CB 0.851 42.943 42.059 0.056 0.000 1.153 217 L HN 0.134 nan 8.230 nan 0.000 0.439 218 F N 5.876 126.030 119.950 0.339 0.000 2.411 218 F HA 0.405 4.932 4.527 -0.001 0.000 0.355 218 F C -2.060 173.832 175.800 0.153 0.000 1.117 218 F CA -2.422 55.720 58.000 0.238 0.000 1.139 218 F CB 0.991 40.031 39.000 0.067 0.000 1.120 218 F HN 0.204 nan 8.300 nan 0.000 0.493 219 P HA 0.117 nan 4.420 nan 0.000 0.292 219 P C -1.067 175.908 177.300 -0.542 0.000 1.326 219 P CA -0.072 62.717 63.100 -0.519 0.000 0.787 219 P CB 0.431 31.742 31.700 -0.648 0.000 0.903 220 F N 5.412 125.163 119.950 -0.333 0.000 2.307 220 F HA 0.443 4.970 4.527 -0.001 0.000 0.369 220 F C -0.944 174.792 175.800 -0.107 0.000 1.076 220 F CA -2.229 55.755 58.000 -0.026 0.000 1.149 220 F CB -0.231 38.904 39.000 0.226 0.000 1.410 220 F HN 0.094 nan 8.300 nan 0.000 0.481 221 F N 3.256 123.384 119.950 0.296 0.000 2.429 221 F HA 0.209 4.735 4.527 -0.001 0.000 0.348 221 F C 0.671 176.573 175.800 0.170 0.000 1.109 221 F CA 0.100 58.169 58.000 0.116 0.000 1.232 221 F CB 0.551 39.522 39.000 -0.048 0.000 1.157 221 F HN 0.302 nan 8.300 nan 0.000 0.564 222 D N 1.801 122.343 120.400 0.237 0.000 2.440 222 D HA 0.140 4.779 4.640 -0.001 0.000 0.239 222 D C -1.068 175.281 176.300 0.082 0.000 1.084 222 D CA -0.152 53.892 54.000 0.074 0.000 0.843 222 D CB 1.397 42.150 40.800 -0.079 0.000 1.097 222 D HN 0.328 nan 8.370 nan 0.000 0.531 223 S N 2.796 118.511 115.700 0.026 0.000 2.516 223 S HA 0.582 5.052 4.470 -0.001 0.000 0.268 223 S C 0.344 174.838 174.600 -0.178 0.000 1.251 223 S CA -0.350 57.838 58.200 -0.020 0.000 1.153 223 S CB 0.348 63.533 63.200 -0.026 0.000 1.009 223 S HN 0.488 nan 8.310 nan 0.000 0.479 224 A N 3.651 126.305 122.820 -0.277 0.000 2.343 224 A HA 0.395 4.715 4.320 -0.001 0.000 0.223 224 A C 0.079 177.191 177.584 -0.787 0.000 1.214 224 A CA 0.130 51.796 52.037 -0.619 0.000 0.900 224 A CB 0.017 18.476 19.000 -0.902 0.000 0.942 224 A HN 0.769 nan 8.150 nan 0.000 0.507 225 Y N -0.119 120.155 120.300 -0.044 0.000 2.715 225 Y HA 0.291 4.841 4.550 -0.001 0.000 0.255 225 Y C 0.600 176.573 175.900 0.122 0.000 1.139 225 Y CA -0.872 57.247 58.100 0.032 0.000 1.151 225 Y CB -0.035 38.496 38.460 0.119 0.000 1.201 225 Y HN 0.354 nan 8.280 nan 0.000 0.556 226 Q N 0.726 120.614 119.800 0.148 0.000 2.274 226 Q HA 0.300 4.640 4.340 -0.001 0.000 0.280 226 Q C 1.306 177.422 176.000 0.192 0.000 1.047 226 Q CA 1.581 57.481 55.803 0.161 0.000 0.907 226 Q CB 0.458 29.257 28.738 0.101 0.000 1.171 226 Q HN 0.792 nan 8.270 nan 0.000 0.381 227 G N 4.124 113.010 108.800 0.143 0.000 2.498 227 G HA2 -0.409 3.550 3.960 -0.001 0.000 0.229 227 G HA3 -0.409 3.550 3.960 -0.001 0.000 0.229 227 G C 0.395 175.314 174.900 0.031 0.000 1.156 227 G CA 0.411 45.528 45.100 0.027 0.000 0.680 227 G HN 0.736 nan 8.290 nan 0.000 0.512 228 F N 2.724 122.672 119.950 -0.003 0.000 2.161 228 F HA 0.207 4.733 4.527 -0.001 0.000 0.300 228 F C 2.781 178.600 175.800 0.031 0.000 1.089 228 F CA 2.515 60.525 58.000 0.018 0.000 1.282 228 F CB -0.436 38.650 39.000 0.143 0.000 1.010 228 F HN 0.474 nan 8.300 nan 0.000 0.485 229 A N -0.477 122.519 122.820 0.294 0.000 1.858 229 A HA -0.198 4.121 4.320 -0.001 0.000 0.216 229 A C 2.248 179.852 177.584 0.034 0.000 1.190 229 A CA 2.520 54.665 52.037 0.179 0.000 0.617 229 A CB -1.194 17.939 19.000 0.222 0.000 0.827 229 A HN 0.498 nan 8.150 nan 0.000 0.443 230 S N -3.947 111.765 115.700 0.020 0.000 2.559 230 S HA 0.445 4.914 4.470 -0.001 0.000 0.226 230 S C 1.339 175.900 174.600 -0.065 0.000 1.030 230 S CA 1.067 59.258 58.200 -0.016 0.000 0.956 230 S CB 0.515 63.729 63.200 0.024 0.000 0.900 230 S HN 2.031 nan 8.310 nan 0.000 0.510 231 G N 1.703 110.443 108.800 -0.100 0.000 2.217 231 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.246 231 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.246 231 G C -0.116 174.708 174.900 -0.128 0.000 0.990 231 G CA 0.125 45.133 45.100 -0.154 0.000 0.627 231 G HN 0.654 nan 8.290 nan 0.000 0.522 232 N N 0.602 119.266 118.700 -0.060 0.000 2.479 232 N HA 0.496 5.235 4.740 -0.001 0.000 0.261 232 N C 1.580 177.102 175.510 0.021 0.000 0.979 232 N CA -0.457 52.580 53.050 -0.022 0.000 0.930 232 N CB 1.240 39.732 38.487 0.008 0.000 1.172 232 N HN 0.133 nan 8.380 nan 0.000 0.499 233 L N 2.268 123.506 121.223 0.024 0.000 2.046 233 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 233 L C 1.946 178.886 176.870 0.116 0.000 1.077 233 L CA 1.063 55.956 54.840 0.088 0.000 0.747 233 L CB -0.051 42.095 42.059 0.145 0.000 0.896 233 L HN 0.497 nan 8.230 nan 0.000 0.432 234 E N -0.008 120.260 120.200 0.114 0.000 2.047 234 E HA -0.194 4.155 4.350 -0.001 0.000 0.191 234 E C 2.047 178.736 176.600 0.148 0.000 0.987 234 E CA 0.781 57.254 56.400 0.123 0.000 0.799 234 E CB -0.372 29.400 29.700 0.120 0.000 0.752 234 E HN 0.255 nan 8.360 nan 0.000 0.449 235 K N 1.338 121.818 120.400 0.135 0.000 2.057 235 K HA -0.152 4.167 4.320 -0.001 0.000 0.207 235 K C 1.331 178.042 176.600 0.184 0.000 1.049 235 K CA 1.293 57.674 56.287 0.157 0.000 0.931 235 K CB -0.245 32.311 32.500 0.094 0.000 0.714 235 K HN -0.035 nan 8.250 nan 0.000 0.440 236 D N -0.062 120.424 120.400 0.144 0.000 2.263 236 D HA -0.102 4.538 4.640 -0.001 0.000 0.208 236 D C 1.088 177.464 176.300 0.127 0.000 0.971 236 D CA 1.047 55.137 54.000 0.151 0.000 0.867 236 D CB 0.092 40.977 40.800 0.141 0.000 0.929 236 D HN 0.302 nan 8.370 nan 0.000 0.492 237 A N -0.939 121.940 122.820 0.099 0.000 2.387 237 A HA 0.120 4.439 4.320 -0.001 0.000 0.234 237 A C 1.601 179.161 177.584 -0.039 0.000 1.253 237 A CA -0.449 51.585 52.037 -0.004 0.000 0.894 237 A CB -0.736 18.259 19.000 -0.008 0.000 0.963 237 A HN 0.248 nan 8.150 nan 0.000 0.508 238 W N 1.125 122.384 121.300 -0.069 0.000 2.302 238 W HA -0.352 4.307 4.660 -0.001 0.000 0.320 238 W C 2.196 178.638 176.519 -0.129 0.000 1.241 238 W CA 3.126 60.437 57.345 -0.056 0.000 1.264 238 W CB -0.203 29.253 29.460 -0.008 0.000 1.154 238 W HN 0.367 nan 8.180 nan 0.000 0.483 239 A N 0.100 122.828 122.820 -0.154 0.000 1.902 239 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 239 A C 1.997 179.157 177.584 -0.706 0.000 1.181 239 A CA 2.129 53.812 52.037 -0.590 0.000 0.623 239 A CB -1.100 17.171 19.000 -1.216 0.000 0.818 239 A HN 0.423 nan 8.150 nan 0.000 0.443 240 I N -0.799 119.237 120.570 -0.891 0.000 2.163 240 I HA -0.306 3.864 4.170 -0.001 0.000 0.243 240 I C 2.761 178.597 176.117 -0.469 0.000 1.085 240 I CA 1.663 62.377 61.300 -0.977 0.000 1.347 240 I CB -0.376 37.159 38.000 -0.775 0.000 1.044 240 I HN 0.281 nan 8.210 nan 0.000 0.408 241 R N -0.467 119.799 120.500 -0.390 0.000 2.092 241 R HA -0.205 4.134 4.340 -0.001 0.000 0.231 241 R C 2.378 178.497 176.300 -0.301 0.000 1.119 241 R CA 1.521 57.449 56.100 -0.288 0.000 0.970 241 R CB -0.559 29.594 30.300 -0.245 0.000 0.864 241 R HN 0.349 nan 8.270 nan 0.000 0.440 242 Y N 0.626 120.555 120.300 -0.618 0.000 2.145 242 Y HA -0.220 4.330 4.550 -0.001 0.000 0.286 242 Y C 1.769 177.540 175.900 -0.215 0.000 1.145 242 Y CA 1.349 59.101 58.100 -0.581 0.000 1.148 242 Y CB -0.337 37.469 38.460 -1.089 0.000 0.981 242 Y HN -0.130 nan 8.280 nan 0.000 0.507 243 F N -0.751 118.978 119.950 -0.368 0.000 2.134 243 F HA -0.227 4.299 4.527 -0.001 0.000 0.299 243 F C 2.453 178.213 175.800 -0.067 0.000 1.097 243 F CA 1.639 59.491 58.000 -0.247 0.000 1.264 243 F CB -1.095 37.724 39.000 -0.302 0.000 1.001 243 F HN -0.105 nan 8.300 nan 0.000 0.479 244 V N -1.162 118.775 119.914 0.038 0.000 2.261 244 V HA -0.306 3.814 4.120 -0.001 0.000 0.246 244 V C 2.426 178.495 176.094 -0.042 0.000 1.047 244 V CA 2.127 64.437 62.300 0.016 0.000 1.015 244 V CB -1.036 30.764 31.823 -0.038 0.000 0.642 244 V HN 0.277 nan 8.190 nan 0.000 0.446 245 S N -0.570 115.048 115.700 -0.137 0.000 2.374 245 S HA -0.205 4.264 4.470 -0.001 0.000 0.227 245 S C 1.803 176.285 174.600 -0.197 0.000 1.037 245 S CA 1.334 59.433 58.200 -0.169 0.000 1.024 245 S CB -0.329 62.738 63.200 -0.223 0.000 0.861 245 S HN 0.580 nan 8.310 nan 0.000 0.456 246 E N 0.019 120.048 120.200 -0.285 0.000 2.511 246 E HA 0.117 4.466 4.350 -0.001 0.000 0.196 246 E C 1.328 177.830 176.600 -0.163 0.000 1.066 246 E CA 0.498 56.740 56.400 -0.262 0.000 0.871 246 E CB -0.335 29.154 29.700 -0.353 0.000 0.863 246 E HN 0.584 nan 8.360 nan 0.000 0.520 247 G N 0.979 109.735 108.800 -0.074 0.000 2.136 247 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.242 247 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.242 247 G C 0.059 174.932 174.900 -0.045 0.000 0.989 247 G CA -0.091 44.967 45.100 -0.071 0.000 0.682 247 G HN 0.191 nan 8.290 nan 0.000 0.522 248 F N 1.170 121.110 119.950 -0.017 0.000 2.410 248 F HA 0.482 5.008 4.527 -0.001 0.000 0.334 248 F C 1.192 177.032 175.800 0.066 0.000 1.134 248 F CA -0.071 57.963 58.000 0.056 0.000 1.227 248 F CB 0.631 39.718 39.000 0.144 0.000 1.194 248 F HN 0.100 nan 8.300 nan 0.000 0.571 249 E N 2.605 122.986 120.200 0.301 0.000 2.216 249 E HA 0.596 4.945 4.350 -0.001 0.000 0.279 249 E C -1.194 175.479 176.600 0.122 0.000 0.997 249 E CA -0.707 55.840 56.400 0.245 0.000 0.817 249 E CB 1.694 31.578 29.700 0.308 0.000 1.096 249 E HN 0.409 nan 8.360 nan 0.000 0.393 250 L N -1.207 120.047 121.223 0.050 0.000 2.720 250 L HA 0.621 4.960 4.340 -0.001 0.000 0.261 250 L C -1.409 175.534 176.870 0.121 0.000 1.046 250 L CA -0.994 53.681 54.840 -0.275 0.000 0.886 250 L CB 0.862 42.874 42.059 -0.078 0.000 1.493 250 L HN 0.231 nan 8.230 nan 0.000 0.407 251 F N 0.371 120.186 119.950 -0.225 0.000 2.522 251 F HA 0.767 5.294 4.527 -0.001 0.000 0.324 251 F C -0.169 175.639 175.800 0.013 0.000 1.077 251 F CA -1.752 56.140 58.000 -0.179 0.000 0.944 251 F CB 2.019 40.633 39.000 -0.644 0.000 1.175 251 F HN 0.839 nan 8.300 nan 0.000 0.468 252 C N 3.245 122.685 119.300 0.234 0.000 2.478 252 C HA 0.819 5.278 4.460 -0.001 0.000 0.334 252 C C -0.416 174.708 174.990 0.223 0.000 1.106 252 C CA -0.519 58.654 59.018 0.259 0.000 1.363 252 C CB -0.616 27.188 27.740 0.106 0.000 1.941 252 C HN 0.930 nan 8.230 nan 0.000 0.436 253 A N 6.114 129.144 122.820 0.350 0.000 2.350 253 A HA 0.559 4.879 4.320 -0.001 0.000 0.293 253 A C -0.091 177.539 177.584 0.076 0.000 1.231 253 A CA 0.043 52.227 52.037 0.244 0.000 0.883 253 A CB 0.223 19.406 19.000 0.305 0.000 1.133 253 A HN 0.913 nan 8.150 nan 0.000 0.533 254 Q N 1.379 121.192 119.800 0.021 0.000 2.293 254 Q HA 0.530 4.869 4.340 -0.001 0.000 0.261 254 Q C -0.338 175.549 176.000 -0.188 0.000 0.960 254 Q CA -0.378 55.346 55.803 -0.131 0.000 0.882 254 Q CB 1.946 30.602 28.738 -0.137 0.000 1.275 254 Q HN 0.668 nan 8.270 nan 0.000 0.445 255 S N 1.586 117.071 115.700 -0.360 0.000 2.503 255 S HA 0.526 4.995 4.470 -0.001 0.000 0.301 255 S C -0.705 173.577 174.600 -0.530 0.000 1.087 255 S CA -0.552 57.463 58.200 -0.309 0.000 1.042 255 S CB 0.490 63.501 63.200 -0.315 0.000 1.043 255 S HN 0.579 nan 8.310 nan 0.000 0.489 256 F N 1.998 121.917 119.950 -0.053 0.000 2.654 256 F HA 0.361 4.887 4.527 -0.001 0.000 0.303 256 F C 1.440 177.188 175.800 -0.087 0.000 1.099 256 F CA -0.372 57.629 58.000 0.001 0.000 1.270 256 F CB 0.307 39.282 39.000 -0.043 0.000 1.024 256 F HN 0.393 nan 8.300 nan 0.000 0.548 260 F N 1.316 121.416 119.950 0.250 0.000 2.706 260 F HA 0.548 5.074 4.527 -0.001 0.000 0.308 260 F C 1.664 177.487 175.800 0.037 0.000 1.095 260 F CA 0.572 58.690 58.000 0.197 0.000 1.244 260 F CB 0.800 39.836 39.000 0.059 0.000 1.063 260 F HN 0.269 nan 8.300 nan 0.000 0.582 261 G N 1.344 110.174 108.800 0.050 0.000 2.225 261 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.267 261 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.267 261 G C 0.547 175.411 174.900 -0.060 0.000 1.024 261 G CA 0.285 45.343 45.100 -0.071 0.000 0.784 261 G HN 0.384 nan 8.290 nan 0.000 0.507 262 L N 0.021 121.181 121.223 -0.105 0.000 2.928 262 L HA 0.293 4.632 4.340 -0.001 0.000 0.236 262 L C 2.073 178.930 176.870 -0.022 0.000 1.290 262 L CA -0.797 54.035 54.840 -0.013 0.000 1.099 262 L CB -0.416 41.638 42.059 -0.007 0.000 1.437 262 L HN 0.312 nan 8.230 nan 0.000 0.493 263 Y N 0.639 120.984 120.300 0.075 0.000 2.029 263 Y HA -0.413 4.137 4.550 -0.001 0.000 0.269 263 Y C 2.341 178.261 175.900 0.033 0.000 1.201 263 Y CA 2.397 60.531 58.100 0.057 0.000 1.115 263 Y CB -0.661 37.846 38.460 0.078 0.000 0.945 263 Y HN 0.576 nan 8.280 nan 0.000 0.497 264 N N -0.604 118.225 118.700 0.215 0.000 2.461 264 N HA -0.079 4.660 4.740 -0.001 0.000 0.188 264 N C 0.750 176.280 175.510 0.034 0.000 1.134 264 N CA 0.439 53.554 53.050 0.108 0.000 0.878 264 N CB 0.038 38.584 38.487 0.098 0.000 0.972 264 N HN 0.329 nan 8.380 nan 0.000 0.456 265 E N 0.797 121.000 120.200 0.005 0.000 2.481 265 E HA 0.052 4.402 4.350 -0.001 0.000 0.198 265 E C -0.164 176.373 176.600 -0.105 0.000 1.027 265 E CA -0.117 56.247 56.400 -0.060 0.000 0.900 265 E CB 0.291 29.942 29.700 -0.082 0.000 0.993 265 E HN 0.244 nan 8.360 nan 0.000 0.482 266 R N 0.108 120.564 120.500 -0.074 0.000 3.146 266 R HA -0.123 4.216 4.340 -0.001 0.000 0.250 266 R C -0.626 175.579 176.300 -0.158 0.000 0.912 266 R CA 0.236 56.276 56.100 -0.101 0.000 0.633 266 R CB -3.121 27.099 30.300 -0.134 0.000 1.180 266 R HN -0.074 nan 8.270 nan 0.000 0.464 267 V N 0.121 119.967 119.914 -0.112 0.000 2.347 267 V HA 0.840 4.960 4.120 -0.001 0.000 0.280 267 V C 1.206 177.374 176.094 0.123 0.000 1.021 267 V CA 0.005 62.223 62.300 -0.136 0.000 0.847 267 V CB 2.027 33.714 31.823 -0.226 0.000 0.990 267 V HN 0.614 nan 8.190 nan 0.000 0.444 268 G N 3.216 112.104 108.800 0.146 0.000 2.694 268 G HA2 0.591 4.550 3.960 -0.001 0.000 0.290 268 G HA3 0.591 4.550 3.960 -0.001 0.000 0.290 268 G C -1.672 173.488 174.900 0.433 0.000 1.386 268 G CA -0.673 44.600 45.100 0.289 0.000 0.872 268 G HN 0.599 nan 8.290 nan 0.000 0.475 269 N N -0.502 118.414 118.700 0.360 0.000 2.324 269 N HA 0.340 5.079 4.740 -0.001 0.000 0.285 269 N C -1.965 173.636 175.510 0.151 0.000 1.076 269 N CA -0.585 52.641 53.050 0.293 0.000 0.864 269 N CB 2.691 41.321 38.487 0.237 0.000 1.632 269 N HN 0.402 nan 8.380 nan 0.000 0.478 270 L N 2.862 124.143 121.223 0.097 0.000 2.262 270 L HA 0.472 4.811 4.340 -0.001 0.000 0.288 270 L C -0.421 176.411 176.870 -0.063 0.000 1.035 270 L CA 0.112 54.958 54.840 0.010 0.000 0.820 270 L CB 1.039 43.059 42.059 -0.065 0.000 1.204 270 L HN 0.429 nan 8.230 nan 0.000 0.424 271 T N 4.778 119.306 114.554 -0.042 0.000 2.845 271 T HA 0.507 4.856 4.350 -0.001 0.000 0.288 271 T C -0.719 173.941 174.700 -0.067 0.000 0.980 271 T CA -0.181 61.889 62.100 -0.049 0.000 1.071 271 T CB 1.297 70.155 68.868 -0.017 0.000 0.941 271 T HN 0.526 nan 8.240 nan 0.000 0.487 272 V N 4.301 124.177 119.914 -0.063 0.000 2.540 272 V HA 0.782 4.902 4.120 -0.001 0.000 0.302 272 V C -1.056 175.086 176.094 0.080 0.000 1.035 272 V CA -0.541 61.778 62.300 0.032 0.000 0.873 272 V CB 1.657 33.441 31.823 -0.065 0.000 0.992 272 V HN 0.620 nan 8.190 nan 0.000 0.428 273 V N 6.718 126.722 119.914 0.150 0.000 2.409 273 V HA 0.902 5.022 4.120 -0.001 0.000 0.291 273 V C 0.503 176.686 176.094 0.149 0.000 1.020 273 V CA 0.242 62.608 62.300 0.111 0.000 0.848 273 V CB 1.080 32.955 31.823 0.086 0.000 0.990 273 V HN 1.305 nan 8.190 nan 0.000 0.430 274 A N 3.902 126.789 122.820 0.112 0.000 2.350 274 A HA 0.759 5.078 4.320 -0.001 0.000 0.318 274 A C 0.743 178.378 177.584 0.085 0.000 1.132 274 A CA -0.657 51.452 52.037 0.119 0.000 0.811 274 A CB 1.479 20.538 19.000 0.098 0.000 1.313 274 A HN 0.737 nan 8.150 nan 0.000 0.454 275 K N -0.379 120.071 120.400 0.083 0.000 2.155 275 K HA 0.003 4.323 4.320 -0.001 0.000 0.203 275 K C -0.192 176.429 176.600 0.035 0.000 1.052 275 K CA 1.595 57.914 56.287 0.054 0.000 0.948 275 K CB 0.026 32.557 32.500 0.052 0.000 0.728 275 K HN 0.748 nan 8.250 nan 0.000 0.448 276 E N -1.500 118.722 120.200 0.037 0.000 2.317 276 E HA 0.192 4.542 4.350 -0.001 0.000 0.270 276 E C -2.237 174.375 176.600 0.020 0.000 0.885 276 E CA -2.096 54.317 56.400 0.023 0.000 0.760 276 E CB 1.889 31.600 29.700 0.018 0.000 1.227 276 E HN -0.211 nan 8.360 nan 0.000 0.434 277 P HA -0.216 nan 4.420 nan 0.000 0.215 277 P C 0.819 178.121 177.300 0.003 0.000 1.153 277 P CA 1.346 64.450 63.100 0.006 0.000 0.853 277 P CB 0.137 31.838 31.700 0.001 0.000 0.788 278 D N -0.867 119.535 120.400 0.003 0.000 2.178 278 D HA -0.124 4.516 4.640 -0.001 0.000 0.201 278 D C 1.564 177.863 176.300 -0.001 0.000 0.980 278 D CA 1.174 55.173 54.000 -0.002 0.000 0.842 278 D CB -0.833 39.964 40.800 -0.004 0.000 0.948 278 D HN 0.073 nan 8.370 nan 0.000 0.472 279 S N 0.229 115.935 115.700 0.009 0.000 2.400 279 S HA -0.090 4.379 4.470 -0.001 0.000 0.232 279 S C 2.041 176.647 174.600 0.009 0.000 1.025 279 S CA 0.392 58.603 58.200 0.018 0.000 0.993 279 S CB -0.132 63.095 63.200 0.045 0.000 0.808 279 S HN 0.295 nan 8.310 nan 0.000 0.478 280 I N 1.404 121.977 120.570 0.004 0.000 2.163 280 I HA -0.134 4.035 4.170 -0.001 0.000 0.243 280 I C 2.229 178.331 176.117 -0.025 0.000 1.085 280 I CA 1.105 62.398 61.300 -0.011 0.000 1.347 280 I CB -1.326 36.669 38.000 -0.009 0.000 1.044 280 I HN 0.300 nan 8.210 nan 0.000 0.408 281 L N 0.703 121.913 121.223 -0.021 0.000 2.042 281 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 281 L C 2.774 179.623 176.870 -0.034 0.000 1.076 281 L CA 1.861 56.686 54.840 -0.026 0.000 0.749 281 L CB -0.840 41.206 42.059 -0.022 0.000 0.893 281 L HN 0.324 nan 8.230 nan 0.000 0.432 282 R N -1.429 119.049 120.500 -0.036 0.000 2.066 282 R HA -0.105 4.235 4.340 -0.001 0.000 0.232 282 R C 2.179 178.449 176.300 -0.050 0.000 1.131 282 R CA 1.058 57.124 56.100 -0.057 0.000 0.955 282 R CB -0.421 29.840 30.300 -0.065 0.000 0.851 282 R HN 0.194 nan 8.270 nan 0.000 0.432 283 V N 1.842 121.740 119.914 -0.027 0.000 2.295 283 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 283 V C 2.356 178.403 176.094 -0.078 0.000 1.049 283 V CA 1.714 63.984 62.300 -0.049 0.000 1.024 283 V CB -0.427 31.308 31.823 -0.148 0.000 0.648 283 V HN 0.295 nan 8.190 nan 0.000 0.447 284 L N 0.719 121.896 121.223 -0.076 0.000 2.131 284 L HA -0.149 4.191 4.340 -0.001 0.000 0.210 284 L C 2.750 179.606 176.870 -0.023 0.000 1.092 284 L CA 1.742 56.546 54.840 -0.060 0.000 0.759 284 L CB -0.766 41.264 42.059 -0.049 0.000 0.903 284 L HN 0.591 nan 8.230 nan 0.000 0.435 285 S N -0.760 114.927 115.700 -0.022 0.000 2.382 285 S HA -0.215 4.255 4.470 -0.001 0.000 0.228 285 S C 1.916 176.522 174.600 0.009 0.000 1.027 285 S CA 0.861 59.051 58.200 -0.017 0.000 0.991 285 S CB -0.194 62.983 63.200 -0.037 0.000 0.823 285 S HN 0.411 nan 8.310 nan 0.000 0.469 286 Q N 0.254 120.075 119.800 0.036 0.000 2.187 286 Q HA 0.187 4.527 4.340 -0.001 0.000 0.199 286 Q C 2.301 178.433 176.000 0.219 0.000 0.957 286 Q CA 0.801 56.686 55.803 0.136 0.000 0.857 286 Q CB -0.428 28.383 28.738 0.121 0.000 0.929 286 Q HN 0.535 nan 8.270 nan 0.000 0.453 287 M N 0.614 120.306 119.600 0.153 0.000 2.117 287 M HA -0.151 4.328 4.480 -0.001 0.000 0.262 287 M C 2.007 178.327 176.300 0.034 0.000 1.065 287 M CA 1.446 56.803 55.300 0.094 0.000 1.114 287 M CB -0.871 31.718 32.600 -0.018 0.000 1.361 287 M HN 0.262 nan 8.290 nan 0.000 0.408 288 Q N 0.257 120.069 119.800 0.019 0.000 2.096 288 Q HA -0.189 4.150 4.340 -0.001 0.000 0.204 288 Q C 2.047 178.035 176.000 -0.020 0.000 0.982 288 Q CA 1.448 57.246 55.803 -0.008 0.000 0.850 288 Q CB -0.148 28.587 28.738 -0.005 0.000 0.901 288 Q HN 0.544 nan 8.270 nan 0.000 0.422 289 K N 0.194 120.604 120.400 0.017 0.000 2.097 289 K HA -0.111 4.209 4.320 -0.001 0.000 0.206 289 K C 2.000 178.592 176.600 -0.013 0.000 1.049 289 K CA 1.013 57.309 56.287 0.015 0.000 0.933 289 K CB -0.068 32.471 32.500 0.065 0.000 0.717 289 K HN 0.218 nan 8.250 nan 0.000 0.442 290 I N 0.492 121.061 120.570 -0.000 0.000 2.286 290 I HA -0.233 3.937 4.170 -0.001 0.000 0.245 290 I C 2.231 178.221 176.117 -0.212 0.000 1.104 290 I CA 0.839 62.106 61.300 -0.055 0.000 1.397 290 I CB -0.228 37.784 38.000 0.020 0.000 1.072 290 I HN -0.110 nan 8.210 nan 0.000 0.417 291 V N 1.355 121.110 119.914 -0.265 0.000 2.343 291 V HA -0.291 3.828 4.120 -0.001 0.000 0.247 291 V C 2.687 178.524 176.094 -0.428 0.000 1.051 291 V CA 2.145 64.129 62.300 -0.527 0.000 1.036 291 V CB -0.845 30.768 31.823 -0.349 0.000 0.654 291 V HN 0.478 nan 8.190 nan 0.000 0.451 292 R N -0.045 120.324 120.500 -0.218 0.000 2.117 292 R HA -0.161 4.179 4.340 -0.001 0.000 0.243 292 R C 1.903 178.124 176.300 -0.133 0.000 1.143 292 R CA 2.002 58.016 56.100 -0.145 0.000 0.968 292 R CB -0.379 29.867 30.300 -0.090 0.000 0.863 292 R HN 0.398 nan 8.270 nan 0.000 0.444 293 V N 0.536 120.366 119.914 -0.140 0.000 3.649 293 V HA 0.015 4.134 4.120 -0.001 0.000 0.275 293 V C 0.909 176.935 176.094 -0.114 0.000 1.281 293 V CA 1.216 63.456 62.300 -0.100 0.000 1.143 293 V CB 0.727 32.505 31.823 -0.075 0.000 0.892 293 V HN 0.524 nan 8.190 nan 0.000 0.441 294 T N -0.982 113.445 114.554 -0.211 0.000 3.205 294 T HA 0.032 4.381 4.350 -0.001 0.000 0.238 294 T C 0.969 175.658 174.700 -0.018 0.000 0.974 294 T CA 0.848 62.829 62.100 -0.199 0.000 1.246 294 T CB 0.026 68.624 68.868 -0.450 0.000 1.007 294 T HN 0.735 nan 8.240 nan 0.000 0.414 295 W N 0.157 121.466 121.300 0.015 0.000 2.324 295 W HA 0.736 5.395 4.660 -0.001 0.000 0.316 295 W C 0.972 177.493 176.519 0.004 0.000 0.927 295 W CA -0.124 57.229 57.345 0.014 0.000 1.438 295 W CB -0.076 29.395 29.460 0.019 0.000 1.085 295 W HN 0.286 nan 8.180 nan 0.000 0.532 296 S N 1.046 116.762 115.700 0.027 0.000 1.476 296 S HA -0.323 4.146 4.470 -0.001 0.000 0.242 296 S C 0.106 174.747 174.600 0.067 0.000 0.711 296 S CA 2.223 60.428 58.200 0.007 0.000 1.268 296 S CB -1.802 61.401 63.200 0.006 0.000 1.523 296 S HN 0.896 nan 8.310 nan 0.000 0.510 297 N N 0.834 119.696 118.700 0.270 0.000 2.859 297 N HA 0.685 5.424 4.740 -0.001 0.000 0.250 297 N C -3.387 172.336 175.510 0.354 0.000 1.341 297 N CA -1.179 52.037 53.050 0.277 0.000 0.881 297 N CB 1.520 40.080 38.487 0.121 0.000 1.516 297 N HN 0.298 nan 8.380 nan 0.000 0.503 298 P HA 0.480 nan 4.420 nan 0.000 0.281 298 P C -2.703 174.561 177.300 -0.061 0.000 1.264 298 P CA -1.346 61.724 63.100 -0.049 0.000 0.824 298 P CB 0.319 31.977 31.700 -0.072 0.000 1.092 299 P HA 0.156 nan 4.420 nan 0.000 0.274 299 P C 0.089 177.306 177.300 -0.138 0.000 1.237 299 P CA -0.167 62.864 63.100 -0.115 0.000 0.793 299 P CB 0.571 32.183 31.700 -0.147 0.000 0.977 300 A N 1.031 123.797 122.820 -0.090 0.000 1.924 300 A HA -0.088 4.231 4.320 -0.001 0.000 0.211 300 A C 2.251 179.747 177.584 -0.147 0.000 1.198 300 A CA 1.068 53.040 52.037 -0.109 0.000 0.657 300 A CB -1.041 17.939 19.000 -0.033 0.000 0.852 300 A HN 0.528 nan 8.150 nan 0.000 0.454 301 Q N 0.452 120.188 119.800 -0.108 0.000 2.029 301 Q HA -0.147 4.193 4.340 -0.001 0.000 0.209 301 Q C 1.930 177.824 176.000 -0.177 0.000 0.999 301 Q CA 2.819 58.557 55.803 -0.108 0.000 0.857 301 Q CB -1.090 27.610 28.738 -0.065 0.000 0.926 301 Q HN 0.484 nan 8.270 nan 0.000 0.415 302 G N -0.362 108.306 108.800 -0.221 0.000 2.446 302 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.217 302 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.217 302 G C 1.498 176.132 174.900 -0.444 0.000 1.168 302 G CA 1.237 46.162 45.100 -0.292 0.000 0.771 302 G HN 0.581 nan 8.290 nan 0.000 0.551 303 A N 0.696 123.180 122.820 -0.560 0.000 1.933 303 A HA -0.026 4.294 4.320 -0.001 0.000 0.218 303 A C 2.449 179.795 177.584 -0.398 0.000 1.175 303 A CA 1.673 53.236 52.037 -0.790 0.000 0.628 303 A CB -0.366 18.087 19.000 -0.912 0.000 0.814 303 A HN 0.384 nan 8.150 nan 0.000 0.444 304 R N -0.671 119.665 120.500 -0.273 0.000 2.092 304 R HA -0.002 4.337 4.340 -0.001 0.000 0.231 304 R C 1.948 178.144 176.300 -0.174 0.000 1.119 304 R CA 1.461 57.457 56.100 -0.173 0.000 0.970 304 R CB -0.446 29.776 30.300 -0.130 0.000 0.864 304 R HN 0.572 nan 8.270 nan 0.000 0.440 305 I N 0.098 120.539 120.570 -0.215 0.000 2.202 305 I HA -0.258 3.912 4.170 -0.001 0.000 0.242 305 I C 2.227 178.165 176.117 -0.298 0.000 1.091 305 I CA 1.155 62.336 61.300 -0.199 0.000 1.368 305 I CB -0.240 37.654 38.000 -0.177 0.000 1.058 305 I HN -0.043 nan 8.210 nan 0.000 0.410 306 V N 1.022 120.619 119.914 -0.528 0.000 2.295 306 V HA -0.298 3.821 4.120 -0.001 0.000 0.246 306 V C 2.718 178.578 176.094 -0.391 0.000 1.049 306 V CA 2.041 63.848 62.300 -0.822 0.000 1.024 306 V CB -1.105 30.048 31.823 -1.118 0.000 0.648 306 V HN 0.498 nan 8.190 nan 0.000 0.447 307 A N -0.169 122.535 122.820 -0.193 0.000 1.902 307 A HA -0.267 4.052 4.320 -0.001 0.000 0.217 307 A C 2.331 179.866 177.584 -0.082 0.000 1.181 307 A CA 2.180 54.158 52.037 -0.098 0.000 0.623 307 A CB -0.534 18.451 19.000 -0.025 0.000 0.818 307 A HN 0.454 nan 8.150 nan 0.000 0.443 308 R N -0.792 119.659 120.500 -0.081 0.000 2.081 308 R HA -0.075 4.264 4.340 -0.001 0.000 0.235 308 R C 2.330 178.634 176.300 0.007 0.000 1.131 308 R CA 2.145 58.223 56.100 -0.036 0.000 0.960 308 R CB -0.748 29.529 30.300 -0.038 0.000 0.856 308 R HN 0.562 nan 8.270 nan 0.000 0.436 309 T N 0.748 115.305 114.554 0.006 0.000 2.674 309 T HA -0.081 4.268 4.350 -0.001 0.000 0.265 309 T C 1.643 176.454 174.700 0.186 0.000 1.039 309 T CA 1.240 63.400 62.100 0.100 0.000 1.150 309 T CB -0.152 68.801 68.868 0.143 0.000 0.864 309 T HN 0.140 nan 8.240 nan 0.000 0.427 310 L N 1.640 122.938 121.223 0.125 0.000 2.275 310 L HA -0.006 4.333 4.340 -0.001 0.000 0.215 310 L C 2.543 179.456 176.870 0.073 0.000 1.119 310 L CA 1.105 56.067 54.840 0.203 0.000 0.790 310 L CB -0.570 41.527 42.059 0.063 0.000 0.919 310 L HN 0.380 nan 8.230 nan 0.000 0.443 311 S N -3.001 112.719 115.700 0.032 0.000 2.535 311 S HA 0.015 4.484 4.470 -0.001 0.000 0.214 311 S C 0.533 175.145 174.600 0.021 0.000 0.980 311 S CA -0.449 57.748 58.200 -0.006 0.000 0.907 311 S CB 0.030 63.215 63.200 -0.025 0.000 0.790 311 S HN 0.275 nan 8.310 nan 0.000 0.510 312 D N 2.073 122.519 120.400 0.076 0.000 2.381 312 D HA 0.348 4.987 4.640 -0.001 0.000 0.235 312 D C -2.056 174.340 176.300 0.159 0.000 1.068 312 D CA -2.212 51.842 54.000 0.089 0.000 0.832 312 D CB 2.234 43.083 40.800 0.082 0.000 1.101 312 D HN -0.078 nan 8.370 nan 0.000 0.515 313 P HA -0.168 nan 4.420 nan 0.000 0.216 313 P C 1.121 178.570 177.300 0.249 0.000 1.153 313 P CA 1.071 64.276 63.100 0.175 0.000 0.858 313 P CB 0.482 32.235 31.700 0.088 0.000 0.789 314 E N -0.480 119.823 120.200 0.171 0.000 2.072 314 E HA -0.118 4.231 4.350 -0.001 0.000 0.191 314 E C 2.052 178.784 176.600 0.221 0.000 0.985 314 E CA 0.741 57.241 56.400 0.168 0.000 0.801 314 E CB -0.457 29.303 29.700 0.100 0.000 0.750 314 E HN 0.134 nan 8.360 nan 0.000 0.452 315 L N 0.067 121.412 121.223 0.204 0.000 2.093 315 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 315 L C 2.417 179.450 176.870 0.271 0.000 1.085 315 L CA 0.810 55.770 54.840 0.199 0.000 0.755 315 L CB -0.448 41.705 42.059 0.157 0.000 0.904 315 L HN 0.232 nan 8.230 nan 0.000 0.435 316 F N 0.665 120.736 119.950 0.202 0.000 2.095 316 F HA -0.309 4.217 4.527 -0.001 0.000 0.298 316 F C 2.691 178.659 175.800 0.280 0.000 1.104 316 F CA 2.181 60.347 58.000 0.276 0.000 1.232 316 F CB -0.347 38.785 39.000 0.220 0.000 0.987 316 F HN 0.123 nan 8.300 nan 0.000 0.475 317 H N -0.206 118.989 119.070 0.208 0.000 2.319 317 H HA -0.190 4.365 4.556 -0.001 0.000 0.299 317 H C 2.313 177.624 175.328 -0.027 0.000 1.092 317 H CA 2.292 58.386 56.048 0.075 0.000 1.302 317 H CB -0.462 29.381 29.762 0.135 0.000 1.373 317 H HN 0.520 nan 8.280 nan 0.000 0.497 318 E N -0.864 119.363 120.200 0.046 0.000 2.110 318 E HA -0.210 4.140 4.350 -0.001 0.000 0.193 318 E C 1.952 178.502 176.600 -0.084 0.000 0.988 318 E CA 1.118 57.509 56.400 -0.015 0.000 0.804 318 E CB -0.373 29.382 29.700 0.092 0.000 0.745 318 E HN 0.670 nan 8.360 nan 0.000 0.458 319 W N 1.713 122.860 121.300 -0.255 0.000 2.355 319 W HA -0.197 4.462 4.660 -0.001 0.000 0.309 319 W C 2.436 178.711 176.519 -0.406 0.000 1.206 319 W CA 2.973 60.107 57.345 -0.352 0.000 1.284 319 W CB -0.900 28.320 29.460 -0.400 0.000 1.145 319 W HN 0.148 nan 8.180 nan 0.000 0.502 320 T N -2.022 112.095 114.554 -0.728 0.000 2.759 320 T HA -0.139 4.210 4.350 -0.001 0.000 0.269 320 T C 2.000 176.341 174.700 -0.599 0.000 1.042 320 T CA 1.819 63.411 62.100 -0.845 0.000 1.140 320 T CB -1.360 67.098 68.868 -0.684 0.000 0.864 320 T HN 0.239 nan 8.240 nan 0.000 0.455 321 G N 1.392 109.910 108.800 -0.470 0.000 2.402 321 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.216 321 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.216 321 G C 1.611 176.372 174.900 -0.232 0.000 1.162 321 G CA 0.724 45.634 45.100 -0.316 0.000 0.777 321 G HN 0.669 nan 8.290 nan 0.000 0.539 322 N N -0.030 118.539 118.700 -0.218 0.000 2.120 322 N HA -0.106 4.633 4.740 -0.001 0.000 0.188 322 N C 2.182 177.601 175.510 -0.151 0.000 1.024 322 N CA 0.938 53.955 53.050 -0.055 0.000 0.852 322 N CB -0.081 38.349 38.487 -0.094 0.000 1.003 322 N HN 0.158 nan 8.380 nan 0.000 0.424 323 V N 1.584 121.217 119.914 -0.468 0.000 2.343 323 V HA -0.229 3.890 4.120 -0.001 0.000 0.247 323 V C 2.322 178.194 176.094 -0.369 0.000 1.051 323 V CA 1.507 63.516 62.300 -0.486 0.000 1.036 323 V CB -0.413 30.911 31.823 -0.831 0.000 0.654 323 V HN 0.284 nan 8.190 nan 0.000 0.451 324 K N -0.347 119.847 120.400 -0.343 0.000 2.063 324 K HA -0.198 4.122 4.320 -0.001 0.000 0.208 324 K C 2.181 178.648 176.600 -0.223 0.000 1.048 324 K CA 1.958 58.090 56.287 -0.259 0.000 0.928 324 K CB -0.299 32.067 32.500 -0.223 0.000 0.713 324 K HN 0.500 nan 8.250 nan 0.000 0.442 325 T N 1.467 115.904 114.554 -0.194 0.000 2.665 325 T HA -0.199 4.151 4.350 -0.001 0.000 0.268 325 T C 1.822 176.369 174.700 -0.255 0.000 1.035 325 T CA 1.896 63.880 62.100 -0.193 0.000 1.151 325 T CB -0.126 68.647 68.868 -0.158 0.000 0.862 325 T HN 0.263 nan 8.240 nan 0.000 0.438 326 M N 0.779 120.174 119.600 -0.341 0.000 2.086 326 M HA -0.051 4.428 4.480 -0.001 0.000 0.261 326 M C 2.890 178.949 176.300 -0.402 0.000 1.067 326 M CA 1.671 56.675 55.300 -0.492 0.000 1.116 326 M CB -0.550 31.536 32.600 -0.857 0.000 1.348 326 M HN 0.312 nan 8.290 nan 0.000 0.407 327 A N 0.431 122.986 122.820 -0.442 0.000 1.883 327 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 327 A C 1.742 179.198 177.584 -0.214 0.000 1.186 327 A CA 2.131 53.954 52.037 -0.358 0.000 0.624 327 A CB -0.799 18.028 19.000 -0.288 0.000 0.822 327 A HN 0.388 nan 8.150 nan 0.000 0.444 328 D N -0.924 119.367 120.400 -0.181 0.000 2.144 328 D HA -0.151 4.489 4.640 -0.001 0.000 0.199 328 D C 2.081 178.317 176.300 -0.106 0.000 0.984 328 D CA 1.427 55.350 54.000 -0.128 0.000 0.834 328 D CB -0.299 40.429 40.800 -0.120 0.000 0.955 328 D HN 0.587 nan 8.370 nan 0.000 0.465 329 R N 0.510 120.947 120.500 -0.106 0.000 2.081 329 R HA -0.069 4.270 4.340 -0.001 0.000 0.235 329 R C 2.292 178.551 176.300 -0.069 0.000 1.131 329 R CA 0.973 57.027 56.100 -0.075 0.000 0.960 329 R CB -0.293 29.982 30.300 -0.043 0.000 0.856 329 R HN 0.146 nan 8.270 nan 0.000 0.436 330 I N 0.791 121.316 120.570 -0.076 0.000 2.202 330 I HA -0.280 3.890 4.170 -0.001 0.000 0.242 330 I C 2.192 178.271 176.117 -0.063 0.000 1.091 330 I CA 1.118 62.375 61.300 -0.072 0.000 1.368 330 I CB -0.246 37.697 38.000 -0.095 0.000 1.058 330 I HN 0.202 nan 8.210 nan 0.000 0.410 331 L N -0.160 121.020 121.223 -0.071 0.000 2.042 331 L HA -0.263 4.076 4.340 -0.001 0.000 0.210 331 L C 2.753 179.597 176.870 -0.043 0.000 1.076 331 L CA 1.511 56.320 54.840 -0.051 0.000 0.749 331 L CB -0.629 41.396 42.059 -0.056 0.000 0.893 331 L HN 0.259 nan 8.230 nan 0.000 0.432 332 S N -0.497 115.172 115.700 -0.052 0.000 2.348 332 S HA -0.185 4.285 4.470 -0.001 0.000 0.221 332 S C 2.092 176.667 174.600 -0.043 0.000 1.033 332 S CA 1.247 59.419 58.200 -0.048 0.000 1.010 332 S CB -0.023 63.144 63.200 -0.055 0.000 0.891 332 S HN 0.230 nan 8.310 nan 0.000 0.442 333 M N 1.036 120.608 119.600 -0.047 0.000 2.159 333 M HA -0.010 4.469 4.480 -0.001 0.000 0.263 333 M C 2.176 178.456 176.300 -0.033 0.000 1.063 333 M CA 1.339 56.614 55.300 -0.042 0.000 1.110 333 M CB -1.336 31.236 32.600 -0.047 0.000 1.374 333 M HN 0.345 nan 8.290 nan 0.000 0.411 334 R N 0.147 120.631 120.500 -0.027 0.000 2.066 334 R HA -0.099 4.241 4.340 -0.001 0.000 0.232 334 R C 2.555 178.844 176.300 -0.018 0.000 1.131 334 R CA 1.909 57.999 56.100 -0.016 0.000 0.955 334 R CB -0.473 29.824 30.300 -0.006 0.000 0.851 334 R HN 0.513 nan 8.270 nan 0.000 0.432 335 S N 0.821 116.509 115.700 -0.020 0.000 2.383 335 S HA -0.105 4.365 4.470 -0.001 0.000 0.227 335 S C 1.758 176.343 174.600 -0.025 0.000 1.026 335 S CA 0.819 59.009 58.200 -0.017 0.000 0.981 335 S CB -0.058 63.131 63.200 -0.017 0.000 0.818 335 S HN 0.171 nan 8.310 nan 0.000 0.472 336 E N 1.484 121.665 120.200 -0.031 0.000 2.072 336 E HA 0.022 4.372 4.350 -0.001 0.000 0.191 336 E C 2.122 178.693 176.600 -0.049 0.000 0.985 336 E CA 0.724 57.102 56.400 -0.037 0.000 0.801 336 E CB -0.640 29.038 29.700 -0.037 0.000 0.750 336 E HN 0.488 nan 8.360 nan 0.000 0.452 337 L N 0.822 122.014 121.223 -0.052 0.000 2.017 337 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 337 L C 2.776 179.584 176.870 -0.103 0.000 1.073 337 L CA 1.303 56.097 54.840 -0.077 0.000 0.745 337 L CB -0.188 41.832 42.059 -0.066 0.000 0.894 337 L HN 0.100 nan 8.230 nan 0.000 0.432 338 R N 0.024 120.486 120.500 -0.064 0.000 2.083 338 R HA -0.195 4.145 4.340 -0.001 0.000 0.237 338 R C 2.147 178.416 176.300 -0.051 0.000 1.137 338 R CA 1.669 57.744 56.100 -0.041 0.000 0.951 338 R CB -0.414 29.896 30.300 0.017 0.000 0.851 338 R HN 0.458 nan 8.270 nan 0.000 0.434 339 A N 1.218 124.014 122.820 -0.039 0.000 1.892 339 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 339 A C 2.302 179.848 177.584 -0.063 0.000 1.188 339 A CA 1.767 53.782 52.037 -0.036 0.000 0.631 339 A CB -0.489 18.493 19.000 -0.030 0.000 0.822 339 A HN 0.386 nan 8.150 nan 0.000 0.447 340 R N -0.747 119.702 120.500 -0.086 0.000 2.075 340 R HA 0.037 4.376 4.340 -0.001 0.000 0.232 340 R C 2.110 178.317 176.300 -0.155 0.000 1.126 340 R CA 1.297 57.333 56.100 -0.107 0.000 0.963 340 R CB -0.457 29.783 30.300 -0.100 0.000 0.858 340 R HN 0.507 nan 8.270 nan 0.000 0.435 341 L N 0.620 121.709 121.223 -0.223 0.000 2.083 341 L HA -0.189 4.150 4.340 -0.001 0.000 0.209 341 L C 2.127 178.855 176.870 -0.236 0.000 1.083 341 L CA 1.460 56.082 54.840 -0.364 0.000 0.752 341 L CB -0.308 41.310 42.059 -0.735 0.000 0.899 341 L HN 0.283 nan 8.230 nan 0.000 0.433 342 E N -0.207 119.918 120.200 -0.126 0.000 2.152 342 E HA -0.141 4.208 4.350 -0.001 0.000 0.192 342 E C 2.264 178.850 176.600 -0.023 0.000 0.983 342 E CA 0.889 57.284 56.400 -0.008 0.000 0.818 342 E CB -0.053 29.671 29.700 0.040 0.000 0.758 342 E HN 0.472 nan 8.360 nan 0.000 0.467 343 A N 1.010 123.795 122.820 -0.058 0.000 1.969 343 A HA -0.103 4.217 4.320 -0.001 0.000 0.218 343 A C 2.009 179.538 177.584 -0.091 0.000 1.169 343 A CA 0.868 52.868 52.037 -0.061 0.000 0.635 343 A CB -0.363 18.597 19.000 -0.066 0.000 0.810 343 A HN 0.146 nan 8.150 nan 0.000 0.445 344 L N -1.007 120.131 121.223 -0.141 0.000 2.599 344 L HA 0.022 4.362 4.340 -0.001 0.000 0.230 344 L C 0.104 176.880 176.870 -0.157 0.000 1.141 344 L CA -0.034 54.649 54.840 -0.261 0.000 0.877 344 L CB -0.060 41.739 42.059 -0.434 0.000 1.009 344 L HN 0.211 nan 8.230 nan 0.000 0.447 345 K N 0.145 120.530 120.400 -0.025 0.000 3.148 345 K HA -0.139 4.181 4.320 -0.001 0.000 0.267 345 K C -0.004 176.703 176.600 0.178 0.000 0.996 345 K CA 0.520 56.850 56.287 0.071 0.000 0.737 345 K CB -2.647 29.889 32.500 0.059 0.000 1.308 345 K HN 0.236 nan 8.250 nan 0.000 0.470 346 T N 2.340 117.016 114.554 0.203 0.000 2.916 346 T HA 0.232 4.581 4.350 -0.001 0.000 0.303 346 T C -2.003 172.928 174.700 0.385 0.000 1.025 346 T CA -0.915 61.375 62.100 0.316 0.000 1.142 346 T CB 0.735 69.662 68.868 0.098 0.000 0.947 346 T HN 0.040 nan 8.240 nan 0.000 0.544 347 P HA 0.381 nan 4.420 nan 0.000 0.266 347 P C 0.619 178.098 177.300 0.299 0.000 1.195 347 P CA 0.698 63.932 63.100 0.223 0.000 0.768 347 P CB 0.220 31.984 31.700 0.106 0.000 0.838 348 G N 1.493 110.356 108.800 0.104 0.000 2.631 348 G HA2 0.043 4.002 3.960 -0.001 0.000 0.504 348 G HA3 0.043 4.002 3.960 -0.001 0.000 0.504 348 G C -0.636 174.119 174.900 -0.242 0.000 1.306 348 G CA -0.339 44.676 45.100 -0.142 0.000 0.897 348 G HN 0.759 nan 8.290 nan 0.000 0.520 349 T N -3.077 111.207 114.554 -0.450 0.000 2.867 349 T HA 0.629 4.978 4.350 -0.001 0.000 0.282 349 T C 0.020 174.367 174.700 -0.588 0.000 1.000 349 T CA -0.028 61.887 62.100 -0.309 0.000 1.042 349 T CB 1.937 70.719 68.868 -0.144 0.000 0.973 349 T HN 0.905 nan 8.240 nan 0.000 0.465 350 W N 1.139 122.543 121.300 0.174 0.000 2.467 350 W HA 0.267 4.926 4.660 -0.001 0.000 0.369 350 W C 1.594 178.113 176.519 -0.001 0.000 0.938 350 W CA -0.779 56.626 57.345 0.099 0.000 1.845 350 W CB 0.321 29.791 29.460 0.017 0.000 1.167 350 W HN 0.806 nan 8.180 nan 0.000 0.558 351 N N 0.885 119.711 118.700 0.209 0.000 2.459 351 N HA -0.207 4.532 4.740 -0.001 0.000 0.181 351 N C 1.509 177.100 175.510 0.135 0.000 1.046 351 N CA 1.438 54.569 53.050 0.135 0.000 0.904 351 N CB -0.784 37.762 38.487 0.098 0.000 0.964 351 N HN 0.381 nan 8.380 nan 0.000 0.444 352 H N 1.292 120.427 119.070 0.109 0.000 2.456 352 H HA 0.011 4.567 4.556 -0.001 0.000 0.296 352 H C 1.822 177.262 175.328 0.185 0.000 1.079 352 H CA 0.407 56.543 56.048 0.146 0.000 1.322 352 H CB -0.337 29.536 29.762 0.185 0.000 1.388 352 H HN 0.112 nan 8.280 nan 0.000 0.538 353 I N 1.266 121.683 120.570 -0.255 0.000 2.454 353 I HA -0.161 4.008 4.170 -0.001 0.000 0.254 353 I C 1.983 178.105 176.117 0.009 0.000 1.156 353 I CA 1.235 62.471 61.300 -0.107 0.000 1.433 353 I CB -0.925 37.022 38.000 -0.088 0.000 1.082 353 I HN 0.322 nan 8.210 nan 0.000 0.432 354 T N -0.808 113.762 114.554 0.027 0.000 2.990 354 T HA 0.017 4.366 4.350 -0.001 0.000 0.250 354 T C 1.297 176.030 174.700 0.055 0.000 1.041 354 T CA 0.102 62.224 62.100 0.037 0.000 1.010 354 T CB 0.214 69.100 68.868 0.029 0.000 1.003 354 T HN 0.148 nan 8.240 nan 0.000 0.499 355 D N 1.355 121.804 120.400 0.081 0.000 2.194 355 D HA 0.070 4.709 4.640 -0.001 0.000 0.204 355 D C 1.040 177.406 176.300 0.109 0.000 0.964 355 D CA 0.608 54.661 54.000 0.089 0.000 0.846 355 D CB 0.052 40.914 40.800 0.103 0.000 0.962 355 D HN 0.510 nan 8.370 nan 0.000 0.490 356 Q N 0.031 119.914 119.800 0.137 0.000 2.492 356 Q HA 0.420 4.759 4.340 -0.001 0.000 0.238 356 Q C -0.137 175.929 176.000 0.111 0.000 1.045 356 Q CA 0.299 56.195 55.803 0.154 0.000 0.934 356 Q CB 1.439 30.292 28.738 0.193 0.000 1.276 356 Q HN 0.096 nan 8.270 nan 0.000 0.521 357 I N 0.122 120.762 120.570 0.117 0.000 2.582 357 I HA 0.613 4.783 4.170 -0.001 0.000 0.292 357 I C 0.190 176.345 176.117 0.063 0.000 1.066 357 I CA -0.346 61.007 61.300 0.088 0.000 1.053 357 I CB 2.142 40.214 38.000 0.121 0.000 1.241 357 I HN 0.824 nan 8.210 nan 0.000 0.421 358 G N 4.436 113.250 108.800 0.024 0.000 2.610 358 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.304 358 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.304 358 G C 0.185 175.057 174.900 -0.046 0.000 1.309 358 G CA -0.218 44.870 45.100 -0.020 0.000 0.906 358 G HN 0.502 nan 8.290 nan 0.000 0.521 359 M N -0.702 118.825 119.600 -0.121 0.000 2.175 359 M HA 0.160 4.639 4.480 -0.001 0.000 0.264 359 M C 0.639 176.725 176.300 -0.357 0.000 1.063 359 M CA 1.407 56.551 55.300 -0.260 0.000 1.119 359 M CB -0.145 32.105 32.600 -0.583 0.000 1.377 359 M HN 0.301 nan 8.290 nan 0.000 0.415 360 F N -0.460 119.506 119.950 0.027 0.000 2.399 360 F HA 0.357 4.883 4.527 -0.001 0.000 0.334 360 F C 0.437 176.281 175.800 0.074 0.000 1.097 360 F CA -0.890 57.142 58.000 0.053 0.000 1.076 360 F CB 1.287 40.315 39.000 0.046 0.000 1.162 360 F HN -0.225 nan 8.300 nan 0.000 0.495 361 S N 2.538 118.440 115.700 0.336 0.000 2.547 361 S HA 0.584 5.054 4.470 -0.001 0.000 0.281 361 S C -1.511 173.275 174.600 0.310 0.000 1.118 361 S CA -0.510 57.847 58.200 0.262 0.000 0.947 361 S CB 0.421 63.736 63.200 0.192 0.000 1.053 361 S HN 0.316 nan 8.310 nan 0.000 0.482 362 F N 3.978 123.889 119.950 -0.066 0.000 2.375 362 F HA 0.291 4.817 4.527 -0.001 0.000 0.362 362 F C 1.994 177.823 175.800 0.049 0.000 1.129 362 F CA -0.634 57.210 58.000 -0.259 0.000 1.154 362 F CB 1.221 39.648 39.000 -0.955 0.000 1.205 362 F HN 0.819 nan 8.300 nan 0.000 0.513 363 T N -0.349 114.313 114.554 0.180 0.000 2.951 363 T HA 0.153 4.503 4.350 -0.001 0.000 0.268 363 T C 1.727 176.688 174.700 0.435 0.000 1.073 363 T CA 0.882 63.211 62.100 0.381 0.000 1.134 363 T CB -0.291 68.734 68.868 0.261 0.000 0.884 363 T HN 0.965 nan 8.240 nan 0.000 0.479 364 G N 1.065 109.988 108.800 0.205 0.000 2.176 364 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.232 364 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.232 364 G C -0.001 174.952 174.900 0.090 0.000 0.986 364 G CA -0.022 45.177 45.100 0.166 0.000 0.643 364 G HN 0.634 nan 8.290 nan 0.000 0.522 365 L N 1.516 122.794 121.223 0.093 0.000 2.485 365 L HA 0.288 4.627 4.340 -0.001 0.000 0.275 365 L C 1.065 177.932 176.870 -0.004 0.000 1.207 365 L CA -0.076 54.803 54.840 0.064 0.000 0.855 365 L CB 0.258 42.358 42.059 0.068 0.000 1.114 365 L HN 0.573 nan 8.230 nan 0.000 0.485 366 N N 3.037 121.737 118.700 -0.000 0.000 2.458 366 N HA 0.309 5.049 4.740 -0.001 0.000 0.271 366 N C -2.284 173.211 175.510 -0.024 0.000 1.210 366 N CA -1.925 51.115 53.050 -0.016 0.000 0.978 366 N CB 0.216 38.699 38.487 -0.007 0.000 1.206 366 N HN 0.122 nan 8.380 nan 0.000 0.536 367 P HA -0.131 nan 4.420 nan 0.000 0.216 367 P C 0.740 178.033 177.300 -0.011 0.000 1.150 367 P CA 1.757 64.842 63.100 -0.025 0.000 0.837 367 P CB 0.163 31.851 31.700 -0.021 0.000 0.786 368 K N -0.194 120.203 120.400 -0.006 0.000 2.057 368 K HA -0.142 4.177 4.320 -0.001 0.000 0.206 368 K C 2.181 178.792 176.600 0.018 0.000 1.050 368 K CA 1.361 57.650 56.287 0.004 0.000 0.935 368 K CB -0.559 31.938 32.500 -0.005 0.000 0.715 368 K HN 0.294 nan 8.250 nan 0.000 0.439 369 Q N 0.622 120.423 119.800 0.003 0.000 2.119 369 Q HA -0.094 4.246 4.340 -0.001 0.000 0.201 369 Q C 2.220 178.247 176.000 0.045 0.000 0.972 369 Q CA 1.034 56.843 55.803 0.009 0.000 0.847 369 Q CB -0.061 28.674 28.738 -0.005 0.000 0.903 369 Q HN 0.044 nan 8.270 nan 0.000 0.433 370 V N 0.949 120.872 119.914 0.014 0.000 2.295 370 V HA -0.267 3.853 4.120 -0.001 0.000 0.246 370 V C 1.996 178.083 176.094 -0.012 0.000 1.049 370 V CA 1.876 64.173 62.300 -0.006 0.000 1.024 370 V CB -0.476 31.328 31.823 -0.032 0.000 0.648 370 V HN 0.366 nan 8.190 nan 0.000 0.447 371 E N -0.924 119.276 120.200 -0.001 0.000 2.097 371 E HA -0.291 4.058 4.350 -0.001 0.000 0.196 371 E C 2.114 178.703 176.600 -0.019 0.000 1.000 371 E CA 2.003 58.393 56.400 -0.016 0.000 0.804 371 E CB -0.256 29.447 29.700 0.004 0.000 0.740 371 E HN 0.753 nan 8.360 nan 0.000 0.454 372 Y N 1.084 121.333 120.300 -0.086 0.000 2.145 372 Y HA -0.210 4.340 4.550 -0.000 0.000 0.286 372 Y C 1.968 177.793 175.900 -0.124 0.000 1.145 372 Y CA 1.437 59.481 58.100 -0.092 0.000 1.148 372 Y CB -0.246 38.172 38.460 -0.071 0.000 0.981 372 Y HN -0.032 nan 8.280 nan 0.000 0.507 373 L N -0.469 120.780 121.223 0.043 0.000 2.083 373 L HA -0.243 4.097 4.340 -0.001 0.000 0.209 373 L C 2.349 179.065 176.870 -0.257 0.000 1.083 373 L CA 1.510 56.299 54.840 -0.085 0.000 0.752 373 L CB -0.494 41.556 42.059 -0.015 0.000 0.899 373 L HN 0.300 nan 8.230 nan 0.000 0.433 374 I N -0.569 119.828 120.570 -0.289 0.000 2.141 374 I HA -0.246 3.924 4.170 -0.001 0.000 0.236 374 I C 2.273 178.085 176.117 -0.507 0.000 1.071 374 I CA 1.039 62.045 61.300 -0.491 0.000 1.345 374 I CB -0.441 37.315 38.000 -0.406 0.000 1.066 374 I HN 0.270 nan 8.210 nan 0.000 0.406 375 N N 0.648 119.129 118.700 -0.364 0.000 2.043 375 N HA -0.193 4.547 4.740 -0.001 0.000 0.193 375 N C 1.829 177.063 175.510 -0.460 0.000 1.037 375 N CA 1.398 54.251 53.050 -0.328 0.000 0.851 375 N CB -0.348 38.019 38.487 -0.200 0.000 1.027 375 N HN 0.429 nan 8.380 nan 0.000 0.422 376 Q N 0.346 119.824 119.800 -0.535 0.000 2.204 376 Q HA 0.116 4.455 4.340 -0.001 0.000 0.198 376 Q C 1.169 176.875 176.000 -0.490 0.000 0.946 376 Q CA 0.797 56.257 55.803 -0.570 0.000 0.859 376 Q CB 0.139 28.351 28.738 -0.877 0.000 0.946 376 Q HN 0.429 nan 8.270 nan 0.000 0.474 377 K N -0.169 119.965 120.400 -0.444 0.000 2.353 377 K HA 0.115 4.434 4.320 -0.001 0.000 0.195 377 K C -0.317 176.344 176.600 0.102 0.000 1.031 377 K CA -0.161 56.062 56.287 -0.107 0.000 1.079 377 K CB 0.622 33.035 32.500 -0.144 0.000 0.857 377 K HN 0.243 nan 8.250 nan 0.000 0.535 378 H N 0.118 119.166 119.070 -0.037 0.000 2.903 378 H HA -0.129 4.426 4.556 -0.001 0.000 0.285 378 H C -0.368 175.040 175.328 0.133 0.000 1.231 378 H CA 0.659 56.732 56.048 0.041 0.000 1.135 378 H CB -2.171 27.702 29.762 0.186 0.000 1.328 378 H HN 0.200 nan 8.280 nan 0.000 0.388 379 I N 1.349 121.906 120.570 -0.021 0.000 2.328 379 I HA 0.156 4.325 4.170 -0.001 0.000 0.287 379 I C 0.065 176.115 176.117 -0.112 0.000 1.012 379 I CA -0.559 60.790 61.300 0.080 0.000 1.195 379 I CB 0.600 38.633 38.000 0.053 0.000 1.350 379 I HN -0.046 nan 8.210 nan 0.000 0.464 380 Y N 7.684 128.056 120.300 0.121 0.000 2.383 380 Y HA 0.597 5.147 4.550 -0.001 0.000 0.344 380 Y C 0.187 176.097 175.900 0.017 0.000 0.986 380 Y CA -0.524 57.623 58.100 0.078 0.000 1.175 380 Y CB 0.907 39.441 38.460 0.123 0.000 1.152 380 Y HN 0.410 nan 8.280 nan 0.000 0.511 381 L N 0.532 121.813 121.223 0.097 0.000 2.600 381 L HA 0.727 5.066 4.340 -0.001 0.000 0.257 381 L C -1.790 175.093 176.870 0.022 0.000 1.048 381 L CA -1.499 53.372 54.840 0.052 0.000 0.869 381 L CB 1.228 43.301 42.059 0.024 0.000 1.482 381 L HN 0.201 nan 8.230 nan 0.000 0.408 382 L N 1.435 122.652 121.223 -0.009 0.000 2.436 382 L HA 0.429 4.768 4.340 -0.001 0.000 0.265 382 L C -1.561 175.265 176.870 -0.074 0.000 1.168 382 L CA -1.139 53.677 54.840 -0.040 0.000 0.815 382 L CB 0.127 42.149 42.059 -0.060 0.000 1.109 382 L HN 0.521 nan 8.230 nan 0.000 0.462 383 P HA -0.132 nan 4.420 nan 0.000 0.223 383 P C 1.145 178.370 177.300 -0.124 0.000 1.144 383 P CA 1.104 64.160 63.100 -0.073 0.000 0.783 383 P CB 0.134 31.805 31.700 -0.048 0.000 0.771 384 S N -2.128 113.461 115.700 -0.185 0.000 2.522 384 S HA 0.188 4.657 4.470 -0.001 0.000 0.227 384 S C 1.740 175.983 174.600 -0.595 0.000 0.986 384 S CA 0.619 58.604 58.200 -0.358 0.000 0.929 384 S CB -1.174 61.823 63.200 -0.338 0.000 0.769 384 S HN 0.276 nan 8.310 nan 0.000 0.529 385 G N 1.339 109.919 108.800 -0.367 0.000 2.157 385 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.248 385 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.248 385 G C 0.082 174.790 174.900 -0.319 0.000 0.979 385 G CA 0.049 44.962 45.100 -0.311 0.000 0.650 385 G HN 0.695 nan 8.290 nan 0.000 0.529 386 R N 0.840 121.135 120.500 -0.343 0.000 2.442 386 R HA 0.550 4.889 4.340 -0.001 0.000 0.291 386 R C 0.688 177.021 176.300 0.056 0.000 1.069 386 R CA 0.064 56.124 56.100 -0.067 0.000 1.022 386 R CB 0.047 30.379 30.300 0.053 0.000 0.976 386 R HN 0.723 nan 8.270 nan 0.000 0.443 387 I N 0.900 121.561 120.570 0.152 0.000 2.785 387 I HA 0.440 4.610 4.170 -0.001 0.000 0.302 387 I C -1.035 175.241 176.117 0.265 0.000 1.069 387 I CA -1.168 60.229 61.300 0.162 0.000 1.045 387 I CB 2.219 40.279 38.000 0.100 0.000 1.236 387 I HN 0.417 nan 8.210 nan 0.000 0.429 388 N N 5.677 124.497 118.700 0.200 0.000 2.437 388 N HA 0.290 5.029 4.740 -0.001 0.000 0.259 388 N C 0.557 176.067 175.510 -0.000 0.000 0.983 388 N CA -0.627 52.475 53.050 0.086 0.000 0.937 388 N CB 1.394 39.929 38.487 0.080 0.000 1.122 388 N HN 0.740 nan 8.380 nan 0.000 0.499 389 M N 1.774 121.354 119.600 -0.033 0.000 2.267 389 M HA -0.125 4.354 4.480 -0.001 0.000 0.263 389 M C 1.657 177.919 176.300 -0.064 0.000 1.063 389 M CA 0.784 56.064 55.300 -0.033 0.000 1.090 389 M CB -1.191 31.391 32.600 -0.031 0.000 1.392 389 M HN 0.553 nan 8.290 nan 0.000 0.422 390 C N 0.073 119.317 119.300 -0.093 0.000 2.491 390 C HA 0.057 4.516 4.460 -0.001 0.000 0.277 390 C C 2.641 177.549 174.990 -0.136 0.000 1.455 390 C CA 0.554 59.479 59.018 -0.155 0.000 1.758 390 C CB -1.928 25.685 27.740 -0.212 0.000 1.745 390 C HN 0.699 nan 8.230 nan 0.000 0.558 391 G N -0.074 108.676 108.800 -0.083 0.000 2.650 391 G HA2 0.141 4.101 3.960 -0.001 0.000 0.214 391 G HA3 0.141 4.101 3.960 -0.001 0.000 0.214 391 G C 0.547 175.423 174.900 -0.041 0.000 1.136 391 G CA 0.136 45.195 45.100 -0.068 0.000 0.789 391 G HN 0.470 nan 8.290 nan 0.000 0.536 392 L N 1.428 122.625 121.223 -0.043 0.000 2.350 392 L HA 0.535 4.875 4.340 -0.001 0.000 0.275 392 L C 0.590 177.431 176.870 -0.047 0.000 1.099 392 L CA -0.444 54.380 54.840 -0.027 0.000 0.808 392 L CB 1.767 43.810 42.059 -0.025 0.000 1.149 392 L HN 0.143 nan 8.230 nan 0.000 0.442 393 T N -3.554 110.984 114.554 -0.028 0.000 2.841 393 T HA 0.208 4.558 4.350 -0.001 0.000 0.296 393 T C 0.852 175.538 174.700 -0.024 0.000 1.166 393 T CA -0.056 62.021 62.100 -0.038 0.000 1.007 393 T CB 1.514 70.361 68.868 -0.035 0.000 1.253 393 T HN 0.674 nan 8.240 nan 0.000 0.511 394 T N -0.667 113.868 114.554 -0.031 0.000 2.849 394 T HA -0.084 4.266 4.350 -0.001 0.000 0.270 394 T C 1.412 176.105 174.700 -0.011 0.000 1.066 394 T CA 1.002 63.087 62.100 -0.024 0.000 1.130 394 T CB -0.516 68.334 68.868 -0.030 0.000 0.864 394 T HN 0.710 nan 8.240 nan 0.000 0.481 395 K N 1.469 121.864 120.400 -0.007 0.000 2.243 395 K HA 0.060 4.379 4.320 -0.001 0.000 0.201 395 K C 1.681 178.294 176.600 0.021 0.000 1.051 395 K CA 1.157 57.445 56.287 0.001 0.000 0.970 395 K CB -0.083 32.413 32.500 -0.006 0.000 0.755 395 K HN 0.587 nan 8.250 nan 0.000 0.465 396 N N 0.083 118.805 118.700 0.037 0.000 2.184 396 N HA -0.040 4.700 4.740 -0.001 0.000 0.206 396 N C 1.396 176.970 175.510 0.106 0.000 1.151 396 N CA -0.074 53.030 53.050 0.091 0.000 0.878 396 N CB -0.048 38.504 38.487 0.108 0.000 1.014 396 N HN -0.100 nan 8.380 nan 0.000 0.512 397 L N 1.400 122.653 121.223 0.050 0.000 2.043 397 L HA -0.113 4.226 4.340 -0.001 0.000 0.212 397 L C 0.945 177.830 176.870 0.024 0.000 1.075 397 L CA 1.806 56.659 54.840 0.022 0.000 0.752 397 L CB -1.087 40.970 42.059 -0.004 0.000 0.891 397 L HN 0.089 nan 8.230 nan 0.000 0.432 398 D N -2.215 118.210 120.400 0.043 0.000 2.097 398 D HA -0.252 4.387 4.640 -0.001 0.000 0.195 398 D C 2.036 178.376 176.300 0.067 0.000 0.989 398 D CA 1.316 55.338 54.000 0.037 0.000 0.827 398 D CB -0.270 40.553 40.800 0.039 0.000 0.966 398 D HN 0.384 nan 8.370 nan 0.000 0.456 399 Y N 1.170 121.469 120.300 -0.002 0.000 2.128 399 Y HA -0.242 4.307 4.550 -0.001 0.000 0.284 399 Y C 2.119 178.030 175.900 0.019 0.000 1.154 399 Y CA 1.141 59.250 58.100 0.015 0.000 1.149 399 Y CB -0.513 37.963 38.460 0.027 0.000 0.976 399 Y HN -0.152 nan 8.280 nan 0.000 0.505 400 V N 0.238 120.131 119.914 -0.035 0.000 2.307 400 V HA -0.307 3.813 4.120 -0.001 0.000 0.245 400 V C 2.695 178.707 176.094 -0.137 0.000 1.045 400 V CA 1.818 64.050 62.300 -0.112 0.000 1.024 400 V CB -1.665 30.155 31.823 -0.004 0.000 0.651 400 V HN 0.540 nan 8.190 nan 0.000 0.449 401 A N -0.230 122.528 122.820 -0.103 0.000 1.883 401 A HA -0.248 4.072 4.320 -0.001 0.000 0.217 401 A C 2.405 179.922 177.584 -0.111 0.000 1.186 401 A CA 2.652 54.613 52.037 -0.127 0.000 0.624 401 A CB -1.079 17.851 19.000 -0.117 0.000 0.822 401 A HN 0.496 nan 8.150 nan 0.000 0.444 402 T N 0.113 114.607 114.554 -0.100 0.000 2.746 402 T HA -0.099 4.250 4.350 -0.001 0.000 0.267 402 T C 2.241 176.910 174.700 -0.052 0.000 1.039 402 T CA 1.714 63.776 62.100 -0.064 0.000 1.142 402 T CB -0.296 68.540 68.868 -0.052 0.000 0.866 402 T HN 0.513 nan 8.240 nan 0.000 0.444 403 S N 0.995 116.591 115.700 -0.173 0.000 2.383 403 S HA 0.059 4.528 4.470 -0.001 0.000 0.227 403 S C 2.023 176.596 174.600 -0.045 0.000 1.026 403 S CA 0.722 58.835 58.200 -0.145 0.000 0.981 403 S CB -0.329 62.664 63.200 -0.344 0.000 0.818 403 S HN 0.409 nan 8.310 nan 0.000 0.472 404 I N 1.045 121.566 120.570 -0.082 0.000 2.252 404 I HA -0.201 3.968 4.170 -0.001 0.000 0.245 404 I C 2.603 178.672 176.117 -0.079 0.000 1.102 404 I CA 1.312 62.566 61.300 -0.076 0.000 1.385 404 I CB -0.446 37.473 38.000 -0.136 0.000 1.064 404 I HN 0.421 nan 8.210 nan 0.000 0.414 405 H N 1.593 120.573 119.070 -0.150 0.000 2.353 405 H HA -0.216 4.339 4.556 -0.001 0.000 0.298 405 H C 1.946 177.221 175.328 -0.089 0.000 1.103 405 H CA 2.081 58.057 56.048 -0.121 0.000 1.293 405 H CB 0.134 29.824 29.762 -0.120 0.000 1.372 405 H HN 0.439 nan 8.280 nan 0.000 0.501 406 E N 0.091 120.230 120.200 -0.101 0.000 2.072 406 E HA -0.113 4.236 4.350 -0.001 0.000 0.191 406 E C 2.489 178.871 176.600 -0.363 0.000 0.985 406 E CA 0.747 57.048 56.400 -0.166 0.000 0.801 406 E CB -0.083 29.622 29.700 0.008 0.000 0.750 406 E HN 0.535 nan 8.360 nan 0.000 0.452 407 A N 0.948 123.576 122.820 -0.321 0.000 1.908 407 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 407 A C 2.494 179.909 177.584 -0.281 0.000 1.181 407 A CA 1.316 53.106 52.037 -0.412 0.000 0.627 407 A CB -0.674 18.259 19.000 -0.113 0.000 0.818 407 A HN 0.124 nan 8.150 nan 0.000 0.445 408 V N 0.366 120.171 119.914 -0.182 0.000 2.358 408 V HA -0.195 3.925 4.120 -0.001 0.000 0.246 408 V C 2.947 178.948 176.094 -0.155 0.000 1.047 408 V CA 2.389 64.631 62.300 -0.097 0.000 1.035 408 V CB -1.096 30.742 31.823 0.026 0.000 0.658 408 V HN 0.860 nan 8.190 nan 0.000 0.452 409 T N -2.196 112.198 114.554 -0.267 0.000 3.009 409 T HA -0.041 4.308 4.350 -0.001 0.000 0.258 409 T C 1.714 176.298 174.700 -0.194 0.000 1.063 409 T CA 0.725 62.682 62.100 -0.237 0.000 1.139 409 T CB -0.098 68.562 68.868 -0.347 0.000 0.890 409 T HN 0.448 nan 8.240 nan 0.000 0.471 410 K N 0.179 120.427 120.400 -0.253 0.000 2.242 410 K HA 0.268 4.587 4.320 -0.001 0.000 0.200 410 K C 0.224 176.684 176.600 -0.234 0.000 1.050 410 K CA 0.198 56.343 56.287 -0.236 0.000 0.981 410 K CB 0.300 32.634 32.500 -0.277 0.000 0.795 410 K HN 0.322 nan 8.250 nan 0.000 0.477 411 I N 1.624 122.028 120.570 -0.277 0.000 2.498 411 I HA 0.225 4.395 4.170 -0.001 0.000 0.301 411 I C 0.238 176.287 176.117 -0.115 0.000 0.984 411 I CA -0.559 60.626 61.300 -0.191 0.000 1.204 411 I CB 1.325 39.193 38.000 -0.220 0.000 1.362 411 I HN 0.117 nan 8.210 nan 0.000 0.471 412 Q N 0.000 119.756 119.800 -0.074 0.000 2.315 412 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 412 Q CA 0.000 55.773 55.803 -0.050 0.000 1.022 412 Q CB 0.000 28.714 28.738 -0.039 0.000 1.108 412 Q HN 0.000 nan 8.270 nan 0.000 0.481