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 3e6e_1_B DATA FIRST_RESID 2 DATA SEQUENCE VVGWHRPTRL HIDTQAITEN VQKECQRLPE GTALFAVVKA NGYGHGAVES DATA SEQUENCE AKAAKKGGAT GFCVALLDEA IELREAGVQD PILILSVVDL AYVPLLIQYD DATA SEQUENCE LSVTVATQEW LEAALQQLTP ESNTPLRVHL KVDTGMGRIG FLTPEETKQA DATA SEQUENCE VRFVQSHKEF LWEGIFTHFS TADEIDTSYF EKQAGRFKAV LAVLEELPRY DATA SEQUENCE VHVSNSATAL WHPDVPGNMI RYGVAMYGLN PSGNKLAPSY ALKPALRLTS DATA SEQUENCE ELIHVKRLAA GEGIGYGETY VTEAEEWIGT VPIGYADGWL RHLQGFTVLV DATA SEQUENCE NGKRCEIVGR VCMDQCMIRL AEEVPVGPVV TLVGKDGNEE NTLQMVAEKL DATA SEQUENCE ETIHYEVACT FSQRIPREYN 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.097 176.094 0.005 0.000 1.182 2 V CA 0.000 62.318 62.300 0.029 0.000 1.235 2 V CB 0.000 31.840 31.823 0.028 0.000 1.184 3 V N 2.722 122.645 119.914 0.016 0.000 2.347 3 V HA 0.789 4.650 4.120 -0.433 0.000 0.280 3 V C 1.267 177.282 176.094 -0.132 0.000 1.021 3 V CA 0.415 62.650 62.300 -0.108 0.000 0.847 3 V CB 1.094 32.828 31.823 -0.149 0.000 0.990 3 V HN 0.505 nan 8.190 nan 0.000 0.444 4 G N 3.501 112.191 108.800 -0.184 0.000 3.003 4 G HA2 -0.006 3.695 3.960 -0.433 0.000 0.266 4 G HA3 -0.006 3.695 3.960 -0.433 0.000 0.266 4 G C 0.461 175.288 174.900 -0.122 0.000 0.755 4 G CA -0.136 44.904 45.100 -0.099 0.000 2.061 4 G HN 0.929 nan 8.290 nan 0.000 0.599 5 W N -0.622 120.693 121.300 0.024 0.000 2.425 5 W HA 0.017 4.420 4.660 -0.428 0.000 0.277 5 W C 1.730 178.157 176.519 -0.153 0.000 1.231 5 W CA 0.387 57.689 57.345 -0.072 0.000 1.248 5 W CB 0.192 29.587 29.460 -0.107 0.000 1.117 5 W HN 0.542 nan 8.180 nan 0.000 0.568 6 H N -1.028 118.161 119.070 0.198 0.000 2.555 6 H HA 0.187 4.482 4.556 -0.434 0.000 0.283 6 H C 0.454 175.815 175.328 0.056 0.000 1.037 6 H CA 0.312 56.429 56.048 0.115 0.000 1.169 6 H CB -0.047 29.767 29.762 0.086 0.000 1.375 6 H HN -0.121 nan 8.280 nan 0.000 0.582 7 R N 1.368 121.923 120.500 0.092 0.000 2.670 7 R HA 0.198 4.278 4.340 -0.433 0.000 0.289 7 R C -1.972 174.321 176.300 -0.012 0.000 0.965 7 R CA -2.073 54.045 56.100 0.029 0.000 0.899 7 R CB 1.296 31.593 30.300 -0.005 0.000 1.173 7 R HN 0.004 nan 8.270 nan 0.000 0.456 8 P HA -0.038 nan 4.420 nan 0.000 0.236 8 P C -0.297 176.960 177.300 -0.072 0.000 1.172 8 P CA 0.551 63.633 63.100 -0.030 0.000 0.759 8 P CB 0.148 31.836 31.700 -0.019 0.000 0.843 9 T N 1.392 115.882 114.554 -0.107 0.000 2.851 9 T HA 0.331 4.421 4.350 -0.433 0.000 0.298 9 T C 0.206 174.778 174.700 -0.215 0.000 0.977 9 T CA 0.209 62.212 62.100 -0.162 0.000 1.126 9 T CB 0.877 69.639 68.868 -0.176 0.000 0.916 9 T HN 0.070 nan 8.240 nan 0.000 0.529 10 R N 2.098 122.447 120.500 -0.252 0.000 2.680 10 R HA 0.609 4.689 4.340 -0.433 0.000 0.269 10 R C -1.835 174.163 176.300 -0.503 0.000 1.026 10 R CA -0.681 55.190 56.100 -0.381 0.000 0.889 10 R CB 1.289 31.367 30.300 -0.370 0.000 1.241 10 R HN 0.520 nan 8.270 nan 0.000 0.463 11 L N 3.222 124.092 121.223 -0.589 0.000 2.333 11 L HA 0.499 4.579 4.340 -0.433 0.000 0.280 11 L C -0.977 175.501 176.870 -0.654 0.000 1.004 11 L CA -0.776 53.744 54.840 -0.533 0.000 0.820 11 L CB 1.707 43.510 42.059 -0.426 0.000 1.247 11 L HN 0.707 nan 8.230 nan 0.000 0.416 12 H N 3.918 122.853 119.070 -0.225 0.000 2.541 12 H HA 0.422 4.718 4.556 -0.434 0.000 0.316 12 H C -0.789 174.425 175.328 -0.190 0.000 1.043 12 H CA -0.499 55.425 56.048 -0.208 0.000 1.232 12 H CB 1.206 30.892 29.762 -0.126 0.000 1.406 12 H HN 0.296 nan 8.280 nan 0.000 0.469 13 I N 2.787 123.230 120.570 -0.212 0.000 2.307 13 I HA 0.020 3.930 4.170 -0.433 0.000 0.289 13 I C 0.124 176.285 176.117 0.073 0.000 1.021 13 I CA -0.661 60.603 61.300 -0.060 0.000 1.224 13 I CB 0.759 38.709 38.000 -0.083 0.000 1.376 13 I HN 0.603 nan 8.210 nan 0.000 0.470 14 D N 4.644 125.118 120.400 0.123 0.000 2.398 14 D HA -0.006 4.374 4.640 -0.433 0.000 0.250 14 D C 1.461 177.854 176.300 0.154 0.000 1.287 14 D CA 0.156 54.229 54.000 0.122 0.000 0.992 14 D CB 0.646 41.502 40.800 0.095 0.000 1.071 14 D HN 0.672 nan 8.370 nan 0.000 0.514 15 T N 0.851 115.517 114.554 0.188 0.000 2.915 15 T HA -0.249 3.841 4.350 -0.433 0.000 0.269 15 T C 1.612 176.377 174.700 0.109 0.000 1.071 15 T CA 0.917 63.125 62.100 0.180 0.000 1.132 15 T CB -0.065 68.923 68.868 0.200 0.000 0.878 15 T HN 0.249 nan 8.240 nan 0.000 0.479 16 Q N 1.889 121.744 119.800 0.092 0.000 2.170 16 Q HA 0.162 4.242 4.340 -0.433 0.000 0.203 16 Q C 2.351 178.382 176.000 0.051 0.000 0.976 16 Q CA 1.749 57.589 55.803 0.061 0.000 0.858 16 Q CB -0.976 27.794 28.738 0.052 0.000 0.907 16 Q HN 0.687 nan 8.270 nan 0.000 0.433 17 A N -0.074 122.783 122.820 0.061 0.000 1.930 17 A HA -0.091 3.969 4.320 -0.433 0.000 0.217 17 A C 2.081 179.686 177.584 0.034 0.000 1.175 17 A CA 1.264 53.332 52.037 0.052 0.000 0.627 17 A CB -0.609 18.430 19.000 0.064 0.000 0.815 17 A HN 0.453 nan 8.150 nan 0.000 0.443 18 I N -0.534 120.054 120.570 0.029 0.000 2.179 18 I HA -0.231 3.679 4.170 -0.433 0.000 0.242 18 I C 2.580 178.686 176.117 -0.018 0.000 1.088 18 I CA 1.764 63.045 61.300 -0.031 0.000 1.357 18 I CB -0.906 37.077 38.000 -0.029 0.000 1.051 18 I HN 0.219 nan 8.210 nan 0.000 0.409 19 T N 0.131 114.689 114.554 0.008 0.000 2.699 19 T HA -0.242 3.849 4.350 -0.433 0.000 0.268 19 T C 1.793 176.489 174.700 -0.005 0.000 1.036 19 T CA 1.689 63.791 62.100 0.003 0.000 1.147 19 T CB -0.276 68.600 68.868 0.014 0.000 0.862 19 T HN 0.393 nan 8.240 nan 0.000 0.446 20 E N 0.544 120.749 120.200 0.007 0.000 2.072 20 E HA -0.070 4.020 4.350 -0.433 0.000 0.191 20 E C 2.377 178.986 176.600 0.016 0.000 0.985 20 E CA 0.678 57.081 56.400 0.005 0.000 0.801 20 E CB 0.001 29.714 29.700 0.022 0.000 0.750 20 E HN 0.331 nan 8.360 nan 0.000 0.452 21 N N 0.142 118.878 118.700 0.059 0.000 2.188 21 N HA -0.123 4.357 4.740 -0.433 0.000 0.184 21 N C 1.870 177.466 175.510 0.143 0.000 1.018 21 N CA 0.876 54.025 53.050 0.165 0.000 0.858 21 N CB -0.113 38.449 38.487 0.125 0.000 0.989 21 N HN 0.031 nan 8.380 nan 0.000 0.426 22 V N 1.461 121.408 119.914 0.054 0.000 2.307 22 V HA -0.184 3.676 4.120 -0.433 0.000 0.245 22 V C 2.524 178.555 176.094 -0.104 0.000 1.045 22 V CA 1.420 63.722 62.300 0.004 0.000 1.024 22 V CB -0.580 31.231 31.823 -0.019 0.000 0.651 22 V HN 0.289 nan 8.190 nan 0.000 0.449 23 Q N -0.146 119.601 119.800 -0.090 0.000 2.096 23 Q HA -0.250 3.830 4.340 -0.433 0.000 0.204 23 Q C 2.372 178.255 176.000 -0.194 0.000 0.982 23 Q CA 1.729 57.462 55.803 -0.118 0.000 0.850 23 Q CB -0.063 28.628 28.738 -0.080 0.000 0.901 23 Q HN 0.597 nan 8.270 nan 0.000 0.422 24 K N -0.051 120.194 120.400 -0.259 0.000 2.148 24 K HA -0.177 3.883 4.320 -0.433 0.000 0.204 24 K C 1.941 178.147 176.600 -0.657 0.000 1.050 24 K CA 1.204 57.203 56.287 -0.480 0.000 0.942 24 K CB 0.010 32.120 32.500 -0.651 0.000 0.724 24 K HN 0.097 nan 8.250 nan 0.000 0.446 25 E N 1.124 120.987 120.200 -0.562 0.000 2.047 25 E HA -0.138 3.952 4.350 -0.433 0.000 0.191 25 E C 1.722 178.094 176.600 -0.379 0.000 0.987 25 E CA 1.330 57.422 56.400 -0.513 0.000 0.799 25 E CB -0.388 28.874 29.700 -0.730 0.000 0.752 25 E HN 0.191 nan 8.360 nan 0.000 0.449 26 C N 0.817 119.931 119.300 -0.310 0.000 2.400 26 C HA -0.101 4.099 4.460 -0.433 0.000 0.291 26 C C 2.397 177.280 174.990 -0.178 0.000 1.372 26 C CA 1.112 60.001 59.018 -0.216 0.000 1.800 26 C CB -1.076 26.566 27.740 -0.164 0.000 1.869 26 C HN 0.514 nan 8.230 nan 0.000 0.533 27 Q N -0.635 119.042 119.800 -0.205 0.000 2.398 27 Q HA 0.060 4.140 4.340 -0.433 0.000 0.204 27 Q C 2.042 177.956 176.000 -0.143 0.000 0.932 27 Q CA 0.563 56.270 55.803 -0.160 0.000 0.916 27 Q CB 0.084 28.723 28.738 -0.165 0.000 1.024 27 Q HN 0.650 nan 8.270 nan 0.000 0.504 28 R N -0.421 119.976 120.500 -0.172 0.000 2.334 28 R HA 0.171 4.251 4.340 -0.433 0.000 0.216 28 R C 1.436 177.680 176.300 -0.094 0.000 0.905 28 R CA 0.004 56.032 56.100 -0.121 0.000 1.064 28 R CB 0.377 30.607 30.300 -0.117 0.000 1.046 28 R HN 0.195 nan 8.270 nan 0.000 0.508 29 L N 1.356 122.515 121.223 -0.107 0.000 2.056 29 L HA 0.043 4.123 4.340 -0.433 0.000 0.202 29 L C -0.660 176.180 176.870 -0.051 0.000 1.086 29 L CA 1.035 55.823 54.840 -0.086 0.000 0.758 29 L CB -0.215 41.778 42.059 -0.111 0.000 0.912 29 L HN 0.099 nan 8.230 nan 0.000 0.446 30 P HA 0.059 nan 4.420 nan 0.000 0.312 30 P C -0.099 177.184 177.300 -0.029 0.000 1.397 30 P CA 0.033 63.103 63.100 -0.050 0.000 1.197 30 P CB 0.220 31.884 31.700 -0.061 0.000 1.605 31 E N 1.628 121.816 120.200 -0.020 0.000 2.127 31 E HA 0.285 4.375 4.350 -0.433 0.000 0.295 31 E C 0.703 177.301 176.600 -0.002 0.000 1.155 31 E CA 0.399 56.793 56.400 -0.010 0.000 1.201 31 E CB -1.300 28.397 29.700 -0.005 0.000 1.083 31 E HN 0.338 nan 8.360 nan 0.000 0.472 32 G N 2.727 111.526 108.800 -0.003 0.000 2.157 32 G HA2 -0.275 3.425 3.960 -0.433 0.000 0.248 32 G HA3 -0.275 3.425 3.960 -0.433 0.000 0.248 32 G C 0.267 175.175 174.900 0.012 0.000 0.979 32 G CA 0.400 45.504 45.100 0.005 0.000 0.650 32 G HN 0.569 nan 8.290 nan 0.000 0.529 33 T N -1.358 113.199 114.554 0.004 0.000 2.779 33 T HA 0.856 4.946 4.350 -0.433 0.000 0.280 33 T C 0.133 174.825 174.700 -0.013 0.000 0.987 33 T CA 0.396 62.496 62.100 0.001 0.000 0.966 33 T CB 2.289 71.155 68.868 -0.004 0.000 0.933 33 T HN 1.617 nan 8.240 nan 0.000 0.442 34 A N 3.073 125.888 122.820 -0.009 0.000 2.282 34 A HA 0.789 4.849 4.320 -0.433 0.000 0.319 34 A C -0.584 176.981 177.584 -0.032 0.000 1.121 34 A CA -0.937 51.101 52.037 0.001 0.000 0.836 34 A CB 0.856 19.908 19.000 0.087 0.000 1.146 34 A HN 0.879 nan 8.150 nan 0.000 0.494 35 L N 1.351 122.572 121.223 -0.004 0.000 2.287 35 L HA 0.691 4.772 4.340 -0.433 0.000 0.287 35 L C -1.515 175.422 176.870 0.111 0.000 1.022 35 L CA -0.248 54.585 54.840 -0.011 0.000 0.814 35 L CB 0.496 42.484 42.059 -0.118 0.000 1.217 35 L HN 0.522 nan 8.230 nan 0.000 0.420 36 F N 3.394 123.211 119.950 -0.222 0.000 2.432 36 F HA 0.744 5.011 4.527 -0.434 0.000 0.329 36 F C 0.448 176.132 175.800 -0.193 0.000 1.076 36 F CA -0.956 56.868 58.000 -0.294 0.000 1.018 36 F CB 1.872 40.693 39.000 -0.298 0.000 1.201 36 F HN 0.574 nan 8.300 nan 0.000 0.489 37 A N 2.746 125.478 122.820 -0.146 0.000 2.267 37 A HA 0.558 4.618 4.320 -0.433 0.000 0.315 37 A C -1.052 176.589 177.584 0.096 0.000 1.297 37 A CA -0.711 51.313 52.037 -0.021 0.000 0.865 37 A CB 0.736 19.699 19.000 -0.062 0.000 1.165 37 A HN 0.647 nan 8.150 nan 0.000 0.513 38 V N 4.841 124.834 119.914 0.131 0.000 2.470 38 V HA 0.449 4.309 4.120 -0.433 0.000 0.276 38 V C 0.366 176.630 176.094 0.282 0.000 1.040 38 V CA 0.559 62.984 62.300 0.209 0.000 1.008 38 V CB 1.071 33.041 31.823 0.245 0.000 0.990 38 V HN 1.288 nan 8.190 nan 0.000 0.477 39 V N 3.961 124.053 119.914 0.297 0.000 2.838 39 V HA 0.417 4.277 4.120 -0.433 0.000 0.363 39 V C 0.530 176.798 176.094 0.291 0.000 1.324 39 V CA -0.330 62.173 62.300 0.340 0.000 1.220 39 V CB -0.805 31.171 31.823 0.255 0.000 1.328 39 V HN 0.978 nan 8.190 nan 0.000 0.595 40 K N 0.855 121.426 120.400 0.285 0.000 2.188 40 K HA 0.608 4.668 4.320 -0.433 0.000 0.246 40 K C 0.772 177.442 176.600 0.117 0.000 1.026 40 K CA 0.243 56.617 56.287 0.146 0.000 0.871 40 K CB 0.060 32.612 32.500 0.086 0.000 1.042 40 K HN 1.393 nan 8.250 nan 0.000 0.509 41 A N 1.481 124.321 122.820 0.032 0.000 2.312 41 A HA -0.238 3.822 4.320 -0.433 0.000 0.286 41 A C 0.311 177.932 177.584 0.061 0.000 1.425 41 A CA 0.843 52.883 52.037 0.005 0.000 0.748 41 A CB -2.219 16.729 19.000 -0.087 0.000 1.126 41 A HN 0.897 nan 8.150 nan 0.000 0.368 42 N N -1.390 117.355 118.700 0.074 0.000 2.716 42 N HA -0.189 4.291 4.740 -0.433 0.000 0.250 42 N C 0.979 176.583 175.510 0.155 0.000 1.033 42 N CA 2.378 55.486 53.050 0.096 0.000 0.727 42 N CB -1.233 37.299 38.487 0.076 0.000 0.950 42 N HN 2.510 nan 8.380 nan 0.000 0.541 43 G N 0.372 109.300 108.800 0.213 0.000 2.295 43 G HA2 -0.339 3.361 3.960 -0.433 0.000 0.287 43 G HA3 -0.339 3.361 3.960 -0.433 0.000 0.287 43 G C 0.189 175.195 174.900 0.177 0.000 1.055 43 G CA 0.551 45.830 45.100 0.297 0.000 0.922 43 G HN 0.660 nan 8.290 nan 0.000 0.503 44 Y N -2.450 117.800 120.300 -0.084 0.000 3.929 44 Y HA -0.176 4.116 4.550 -0.431 0.000 0.225 44 Y C 2.176 178.073 175.900 -0.005 0.000 1.200 44 Y CA 2.136 60.144 58.100 -0.154 0.000 1.791 44 Y CB -1.584 36.518 38.460 -0.596 0.000 1.561 44 Y HN 2.077 nan 8.280 nan 0.000 0.657 45 G N -1.885 107.005 108.800 0.150 0.000 2.199 45 G HA2 -0.396 3.304 3.960 -0.433 0.000 0.254 45 G HA3 -0.396 3.304 3.960 -0.433 0.000 0.254 45 G C 0.595 175.509 174.900 0.024 0.000 0.982 45 G CA 0.625 45.773 45.100 0.081 0.000 0.632 45 G HN 0.602 nan 8.290 nan 0.000 0.529 46 H N 0.093 119.164 119.070 0.002 0.000 2.520 46 H HA 0.464 4.759 4.556 -0.434 0.000 0.279 46 H C 1.620 177.093 175.328 0.242 0.000 0.990 46 H CA 1.472 57.575 56.048 0.092 0.000 1.288 46 H CB 0.654 30.469 29.762 0.089 0.000 1.446 46 H HN 1.464 nan 8.280 nan 0.000 0.538 47 G N -0.083 108.907 108.800 0.317 0.000 2.781 47 G HA2 0.186 3.886 3.960 -0.433 0.000 0.468 47 G HA3 0.186 3.886 3.960 -0.433 0.000 0.468 47 G C 0.761 175.763 174.900 0.170 0.000 1.186 47 G CA -0.147 45.105 45.100 0.254 0.000 1.220 47 G HN 0.458 nan 8.290 nan 0.000 0.564 48 A N 1.838 124.732 122.820 0.123 0.000 1.859 48 A HA -0.025 4.035 4.320 -0.433 0.000 0.218 48 A C 2.708 180.308 177.584 0.026 0.000 1.242 48 A CA 3.419 55.509 52.037 0.090 0.000 0.661 48 A CB -0.873 18.157 19.000 0.050 0.000 0.842 48 A HN 1.631 nan 8.150 nan 0.000 0.455 49 V N 0.568 120.462 119.914 -0.033 0.000 2.252 49 V HA -0.317 3.543 4.120 -0.433 0.000 0.249 49 V C 2.548 178.589 176.094 -0.088 0.000 1.056 49 V CA 2.380 64.626 62.300 -0.090 0.000 1.022 49 V CB -1.143 30.618 31.823 -0.103 0.000 0.641 49 V HN 0.618 nan 8.190 nan 0.000 0.445 50 E N 0.572 120.704 120.200 -0.115 0.000 2.070 50 E HA -0.218 3.872 4.350 -0.433 0.000 0.197 50 E C 2.418 179.029 176.600 0.018 0.000 1.004 50 E CA 1.922 58.232 56.400 -0.149 0.000 0.805 50 E CB -0.566 28.908 29.700 -0.376 0.000 0.744 50 E HN 0.616 nan 8.360 nan 0.000 0.451 51 S N 1.082 116.851 115.700 0.114 0.000 2.368 51 S HA -0.101 4.109 4.470 -0.433 0.000 0.224 51 S C 2.164 176.836 174.600 0.120 0.000 1.029 51 S CA 1.007 59.304 58.200 0.162 0.000 0.988 51 S CB -0.299 63.072 63.200 0.284 0.000 0.838 51 S HN 0.438 nan 8.310 nan 0.000 0.462 52 A N 2.210 125.090 122.820 0.101 0.000 1.884 52 A HA -0.252 3.808 4.320 -0.433 0.000 0.219 52 A C 2.053 179.730 177.584 0.154 0.000 1.197 52 A CA 1.917 54.031 52.037 0.129 0.000 0.637 52 A CB -0.644 18.224 19.000 -0.221 0.000 0.827 52 A HN 0.477 nan 8.150 nan 0.000 0.450 53 K N -0.604 119.813 120.400 0.030 0.000 2.001 53 K HA -0.147 3.913 4.320 -0.433 0.000 0.214 53 K C 2.402 179.043 176.600 0.068 0.000 1.050 53 K CA 1.347 57.656 56.287 0.037 0.000 0.934 53 K CB -0.471 32.022 32.500 -0.012 0.000 0.718 53 K HN 0.462 nan 8.250 nan 0.000 0.443 54 A N 1.638 124.493 122.820 0.059 0.000 1.892 54 A HA -0.206 3.854 4.320 -0.433 0.000 0.218 54 A C 2.425 180.034 177.584 0.042 0.000 1.188 54 A CA 2.185 54.252 52.037 0.051 0.000 0.631 54 A CB -0.876 18.159 19.000 0.059 0.000 0.822 54 A HN 0.395 nan 8.150 nan 0.000 0.447 55 A N -0.373 122.481 122.820 0.057 0.000 1.908 55 A HA -0.201 3.859 4.320 -0.433 0.000 0.218 55 A C 2.128 179.718 177.584 0.009 0.000 1.181 55 A CA 2.178 54.228 52.037 0.023 0.000 0.627 55 A CB -0.505 18.518 19.000 0.039 0.000 0.818 55 A HN 0.604 nan 8.150 nan 0.000 0.445 56 K N -0.127 120.325 120.400 0.087 0.000 1.991 56 K HA -0.207 3.853 4.320 -0.433 0.000 0.212 56 K C 2.014 178.624 176.600 0.016 0.000 1.049 56 K CA 1.923 58.247 56.287 0.061 0.000 0.932 56 K CB -0.259 32.358 32.500 0.195 0.000 0.717 56 K HN 0.372 nan 8.250 nan 0.000 0.441 57 K N -0.777 119.641 120.400 0.029 0.000 2.242 57 K HA -0.176 3.884 4.320 -0.433 0.000 0.206 57 K C 1.871 178.465 176.600 -0.009 0.000 1.045 57 K CA 1.469 57.763 56.287 0.011 0.000 0.930 57 K CB -0.211 32.300 32.500 0.017 0.000 0.726 57 K HN 0.464 nan 8.250 nan 0.000 0.462 58 G N -1.514 107.274 108.800 -0.020 0.000 2.662 58 G HA2 0.129 3.829 3.960 -0.433 0.000 0.212 58 G HA3 0.129 3.829 3.960 -0.433 0.000 0.212 58 G C 0.836 175.698 174.900 -0.063 0.000 1.141 58 G CA 0.559 45.635 45.100 -0.041 0.000 0.797 58 G HN 0.435 nan 8.290 nan 0.000 0.531 59 G N -1.474 107.286 108.800 -0.066 0.000 2.559 59 G HA2 0.262 3.962 3.960 -0.433 0.000 0.202 59 G HA3 0.262 3.962 3.960 -0.433 0.000 0.202 59 G C 0.395 175.229 174.900 -0.110 0.000 0.992 59 G CA 0.090 45.142 45.100 -0.080 0.000 0.764 59 G HN 1.018 nan 8.290 nan 0.000 0.525 60 A N 1.249 123.979 122.820 -0.150 0.000 2.524 60 A HA 0.556 4.616 4.320 -0.433 0.000 0.250 60 A C 1.490 178.864 177.584 -0.350 0.000 1.078 60 A CA 1.666 53.534 52.037 -0.281 0.000 0.761 60 A CB 0.176 18.941 19.000 -0.392 0.000 1.012 60 A HN 1.332 nan 8.150 nan 0.000 0.500 61 T N 0.085 114.434 114.554 -0.342 0.000 3.010 61 T HA 0.489 4.579 4.350 -0.433 0.000 0.257 61 T C 0.705 175.037 174.700 -0.614 0.000 1.020 61 T CA 0.471 62.398 62.100 -0.288 0.000 0.938 61 T CB 0.167 69.004 68.868 -0.051 0.000 1.049 61 T HN 1.244 nan 8.240 nan 0.000 0.522 62 G N 0.081 108.129 108.800 -1.252 0.000 2.725 62 G HA2 0.657 4.357 3.960 -0.433 0.000 0.288 62 G HA3 0.657 4.357 3.960 -0.433 0.000 0.288 62 G C -2.011 171.802 174.900 -1.812 0.000 1.399 62 G CA -1.072 42.740 45.100 -2.146 0.000 0.859 62 G HN 0.204 nan 8.290 nan 0.000 0.479 63 F N -0.669 118.803 119.950 -0.796 0.000 2.574 63 F HA 0.505 4.772 4.527 -0.434 0.000 0.313 63 F C 0.027 175.739 175.800 -0.147 0.000 1.130 63 F CA -0.770 57.043 58.000 -0.311 0.000 0.936 63 F CB 2.159 41.038 39.000 -0.202 0.000 1.219 63 F HN 0.475 nan 8.300 nan 0.000 0.445 64 C N 2.511 121.895 119.300 0.140 0.000 2.391 64 C HA 0.932 5.132 4.460 -0.433 0.000 0.339 64 C C -0.268 174.792 174.990 0.116 0.000 1.205 64 C CA -0.827 58.255 59.018 0.107 0.000 1.937 64 C CB 1.611 29.414 27.740 0.104 0.000 2.341 64 C HN 0.726 nan 8.230 nan 0.000 0.516 65 V N 1.496 121.453 119.914 0.070 0.000 3.178 65 V HA 0.705 4.565 4.120 -0.433 0.000 0.302 65 V C 0.269 176.386 176.094 0.038 0.000 1.262 65 V CA 0.254 62.593 62.300 0.064 0.000 1.030 65 V CB 2.202 34.047 31.823 0.038 0.000 1.074 65 V HN 0.992 nan 8.190 nan 0.000 0.438 66 A N 3.536 126.375 122.820 0.032 0.000 1.956 66 A HA 0.527 4.587 4.320 -0.433 0.000 0.212 66 A C 0.149 177.740 177.584 0.010 0.000 1.188 66 A CA 0.765 52.812 52.037 0.015 0.000 0.675 66 A CB -0.046 18.957 19.000 0.006 0.000 0.845 66 A HN 0.529 nan 8.150 nan 0.000 0.455 67 L N -1.434 119.792 121.223 0.005 0.000 2.322 67 L HA 0.436 4.516 4.340 -0.433 0.000 0.269 67 L C 0.978 177.840 176.870 -0.013 0.000 1.012 67 L CA -0.446 54.394 54.840 -0.000 0.000 0.815 67 L CB 1.290 43.343 42.059 -0.010 0.000 1.295 67 L HN 0.233 nan 8.230 nan 0.000 0.438 68 L N 0.530 121.744 121.223 -0.015 0.000 2.109 68 L HA -0.058 4.022 4.340 -0.433 0.000 0.207 68 L C 1.703 178.509 176.870 -0.106 0.000 1.086 68 L CA 1.635 56.451 54.840 -0.039 0.000 0.760 68 L CB -0.516 41.534 42.059 -0.014 0.000 0.910 68 L HN 0.686 nan 8.230 nan 0.000 0.437 69 D N -0.194 120.143 120.400 -0.105 0.000 2.116 69 D HA -0.246 4.134 4.640 -0.433 0.000 0.193 69 D C 1.868 178.097 176.300 -0.117 0.000 0.998 69 D CA 1.827 55.753 54.000 -0.124 0.000 0.836 69 D CB 0.016 40.761 40.800 -0.090 0.000 0.951 69 D HN 0.579 nan 8.370 nan 0.000 0.449 70 E N 0.918 121.071 120.200 -0.078 0.000 2.038 70 E HA -0.161 3.929 4.350 -0.433 0.000 0.195 70 E C 2.254 178.798 176.600 -0.092 0.000 1.000 70 E CA 0.997 57.359 56.400 -0.063 0.000 0.803 70 E CB -0.105 29.580 29.700 -0.025 0.000 0.750 70 E HN 0.186 nan 8.360 nan 0.000 0.448 71 A N 1.595 124.359 122.820 -0.093 0.000 1.917 71 A HA -0.232 3.828 4.320 -0.433 0.000 0.219 71 A C 2.279 179.746 177.584 -0.195 0.000 1.182 71 A CA 1.757 53.729 52.037 -0.109 0.000 0.633 71 A CB -0.864 18.093 19.000 -0.072 0.000 0.819 71 A HN 0.470 nan 8.150 nan 0.000 0.448 72 I N -1.423 118.960 120.570 -0.312 0.000 2.439 72 I HA -0.163 3.747 4.170 -0.433 0.000 0.251 72 I C 2.082 178.038 176.117 -0.268 0.000 1.139 72 I CA 2.135 63.139 61.300 -0.494 0.000 1.438 72 I CB -0.287 37.221 38.000 -0.821 0.000 1.085 72 I HN 0.525 nan 8.210 nan 0.000 0.427 73 E N 1.263 121.352 120.200 -0.185 0.000 2.118 73 E HA -0.226 3.864 4.350 -0.433 0.000 0.195 73 E C 2.184 178.712 176.600 -0.122 0.000 0.992 73 E CA 1.523 57.849 56.400 -0.123 0.000 0.804 73 E CB -0.137 29.510 29.700 -0.089 0.000 0.741 73 E HN 0.680 nan 8.360 nan 0.000 0.458 74 L N 0.034 121.169 121.223 -0.147 0.000 2.109 74 L HA -0.094 3.986 4.340 -0.433 0.000 0.207 74 L C 2.753 179.534 176.870 -0.147 0.000 1.086 74 L CA 0.504 55.236 54.840 -0.181 0.000 0.760 74 L CB -0.337 41.575 42.059 -0.245 0.000 0.910 74 L HN 0.041 nan 8.230 nan 0.000 0.437 75 R N 0.600 121.035 120.500 -0.110 0.000 2.066 75 R HA -0.120 3.961 4.340 -0.433 0.000 0.232 75 R C 2.044 178.341 176.300 -0.005 0.000 1.131 75 R CA 1.186 57.270 56.100 -0.026 0.000 0.955 75 R CB -0.487 29.854 30.300 0.068 0.000 0.851 75 R HN 0.457 nan 8.270 nan 0.000 0.432 76 E N 0.437 120.624 120.200 -0.022 0.000 2.153 76 E HA -0.117 3.973 4.350 -0.433 0.000 0.194 76 E C 1.703 178.287 176.600 -0.026 0.000 0.988 76 E CA 1.175 57.573 56.400 -0.002 0.000 0.811 76 E CB -0.074 29.617 29.700 -0.016 0.000 0.746 76 E HN 0.298 nan 8.360 nan 0.000 0.466 77 A N 0.084 122.869 122.820 -0.059 0.000 2.209 77 A HA 0.114 4.174 4.320 -0.433 0.000 0.212 77 A C 1.818 179.361 177.584 -0.069 0.000 1.158 77 A CA 1.080 53.074 52.037 -0.072 0.000 0.742 77 A CB -0.371 18.565 19.000 -0.107 0.000 0.790 77 A HN 0.377 nan 8.150 nan 0.000 0.472 78 G N -2.066 106.701 108.800 -0.056 0.000 2.176 78 G HA2 -0.194 3.507 3.960 -0.433 0.000 0.232 78 G HA3 -0.194 3.507 3.960 -0.433 0.000 0.232 78 G C 0.183 175.044 174.900 -0.064 0.000 0.986 78 G CA 0.003 45.077 45.100 -0.043 0.000 0.643 78 G HN 0.778 nan 8.290 nan 0.000 0.522 79 V N 1.216 121.057 119.914 -0.121 0.000 2.485 79 V HA 0.170 4.030 4.120 -0.433 0.000 0.287 79 V C 1.385 177.431 176.094 -0.080 0.000 1.022 79 V CA 1.256 63.449 62.300 -0.179 0.000 1.067 79 V CB 1.364 32.943 31.823 -0.408 0.000 0.967 79 V HN 0.532 nan 8.190 nan 0.000 0.479 80 Q N 1.511 121.300 119.800 -0.018 0.000 2.317 80 Q HA 0.109 4.189 4.340 -0.433 0.000 0.220 80 Q C 0.317 176.356 176.000 0.065 0.000 0.873 80 Q CA -0.212 55.608 55.803 0.028 0.000 0.936 80 Q CB 0.573 29.330 28.738 0.032 0.000 1.105 80 Q HN 0.775 nan 8.270 nan 0.000 0.520 81 D N 2.192 122.662 120.400 0.117 0.000 2.354 81 D HA 0.069 4.449 4.640 -0.433 0.000 0.238 81 D C -2.288 174.074 176.300 0.103 0.000 1.250 81 D CA -0.874 53.207 54.000 0.134 0.000 0.911 81 D CB 0.191 41.138 40.800 0.245 0.000 1.163 81 D HN -0.073 nan 8.370 nan 0.000 0.456 82 P HA 0.173 nan 4.420 nan 0.000 0.271 82 P C -0.566 176.733 177.300 -0.002 0.000 1.216 82 P CA 0.244 63.371 63.100 0.045 0.000 0.771 82 P CB 0.516 32.284 31.700 0.113 0.000 0.864 83 I N 3.579 124.181 120.570 0.052 0.000 2.411 83 I HA 0.237 4.147 4.170 -0.433 0.000 0.284 83 I C -0.411 175.723 176.117 0.028 0.000 1.012 83 I CA -0.985 60.343 61.300 0.046 0.000 1.119 83 I CB 1.364 39.386 38.000 0.036 0.000 1.261 83 I HN 0.144 nan 8.210 nan 0.000 0.448 84 L N 8.534 129.752 121.223 -0.007 0.000 2.257 84 L HA 0.507 4.587 4.340 -0.433 0.000 0.290 84 L C -0.371 176.471 176.870 -0.048 0.000 1.044 84 L CA 0.019 54.809 54.840 -0.082 0.000 0.810 84 L CB 0.671 42.581 42.059 -0.248 0.000 1.193 84 L HN 0.386 nan 8.230 nan 0.000 0.425 85 I N 6.746 127.303 120.570 -0.021 0.000 2.322 85 I HA 0.042 3.952 4.170 -0.433 0.000 0.292 85 I C 0.703 176.817 176.117 -0.006 0.000 1.060 85 I CA -0.559 60.742 61.300 0.001 0.000 1.309 85 I CB 0.988 39.004 38.000 0.026 0.000 1.415 85 I HN 0.592 nan 8.210 nan 0.000 0.492 86 L N 4.217 125.437 121.223 -0.005 0.000 2.633 86 L HA -0.007 4.073 4.340 -0.433 0.000 0.235 86 L C 1.186 178.090 176.870 0.057 0.000 1.163 86 L CA 1.086 55.938 54.840 0.020 0.000 0.859 86 L CB -1.596 40.461 42.059 -0.003 0.000 0.973 86 L HN 0.562 nan 8.230 nan 0.000 0.451 87 S N -1.472 114.241 115.700 0.022 0.000 2.766 87 S HA 0.594 4.804 4.470 -0.433 0.000 0.307 87 S C -0.100 174.477 174.600 -0.038 0.000 1.121 87 S CA -0.634 57.565 58.200 -0.001 0.000 0.980 87 S CB 1.912 65.112 63.200 0.000 0.000 1.159 87 S HN -0.151 nan 8.310 nan 0.000 0.546 88 V N 1.859 121.734 119.914 -0.065 0.000 2.881 88 V HA 0.414 4.274 4.120 -0.433 0.000 0.303 88 V C -0.357 175.723 176.094 -0.023 0.000 1.070 88 V CA -0.265 61.956 62.300 -0.132 0.000 1.074 88 V CB 1.297 33.056 31.823 -0.108 0.000 1.012 88 V HN 0.644 nan 8.190 nan 0.000 0.482 89 V N 2.784 122.704 119.914 0.010 0.000 2.531 89 V HA 0.298 4.158 4.120 -0.433 0.000 0.301 89 V C -0.021 176.328 176.094 0.426 0.000 1.034 89 V CA -0.798 61.638 62.300 0.227 0.000 0.865 89 V CB 1.747 33.730 31.823 0.267 0.000 0.995 89 V HN 0.928 nan 8.190 nan 0.000 0.424 90 D N 2.460 123.062 120.400 0.336 0.000 2.525 90 D HA 0.020 4.400 4.640 -0.433 0.000 0.235 90 D C 0.864 177.255 176.300 0.152 0.000 1.137 90 D CA -0.066 54.048 54.000 0.189 0.000 0.868 90 D CB 1.422 42.197 40.800 -0.042 0.000 1.180 90 D HN 0.367 nan 8.370 nan 0.000 0.465 91 L N 4.230 125.479 121.223 0.042 0.000 2.191 91 L HA -0.133 3.947 4.340 -0.433 0.000 0.212 91 L C 2.563 179.341 176.870 -0.154 0.000 1.103 91 L CA 1.389 56.153 54.840 -0.127 0.000 0.769 91 L CB -0.694 41.175 42.059 -0.317 0.000 0.908 91 L HN 0.533 nan 8.230 nan 0.000 0.438 92 A N -1.433 121.202 122.820 -0.308 0.000 2.178 92 A HA -0.144 3.917 4.320 -0.433 0.000 0.218 92 A C 1.611 179.045 177.584 -0.249 0.000 1.157 92 A CA 1.136 52.946 52.037 -0.378 0.000 0.689 92 A CB -0.803 17.840 19.000 -0.596 0.000 0.787 92 A HN 0.587 nan 8.150 nan 0.000 0.465 93 Y N -1.916 118.442 120.300 0.097 0.000 2.584 93 Y HA 0.177 4.467 4.550 -0.434 0.000 0.254 93 Y C 1.709 177.700 175.900 0.153 0.000 1.177 93 Y CA -0.537 57.636 58.100 0.121 0.000 1.216 93 Y CB 0.374 38.912 38.460 0.131 0.000 1.172 93 Y HN 0.062 nan 8.280 nan 0.000 0.529 94 V N 2.131 122.186 119.914 0.235 0.000 2.343 94 V HA -0.219 3.642 4.120 -0.433 0.000 0.247 94 V C -0.257 175.950 176.094 0.189 0.000 1.051 94 V CA 1.818 64.251 62.300 0.222 0.000 1.036 94 V CB -1.485 30.392 31.823 0.089 0.000 0.654 94 V HN 0.305 nan 8.190 nan 0.000 0.451 95 P HA -0.158 nan 4.420 nan 0.000 0.219 95 P C 1.882 179.263 177.300 0.134 0.000 1.146 95 P CA 1.434 64.599 63.100 0.108 0.000 0.808 95 P CB -0.009 31.737 31.700 0.076 0.000 0.779 96 L N -1.000 120.343 121.223 0.200 0.000 2.141 96 L HA -0.070 4.010 4.340 -0.433 0.000 0.209 96 L C 2.558 179.612 176.870 0.307 0.000 1.094 96 L CA 0.892 55.888 54.840 0.259 0.000 0.763 96 L CB -0.693 41.545 42.059 0.298 0.000 0.908 96 L HN -0.084 nan 8.230 nan 0.000 0.437 97 L N -0.689 120.696 121.223 0.270 0.000 2.622 97 L HA -0.119 3.961 4.340 -0.433 0.000 0.233 97 L C 1.890 178.894 176.870 0.224 0.000 1.156 97 L CA 0.800 55.800 54.840 0.267 0.000 0.866 97 L CB -0.028 42.213 42.059 0.303 0.000 0.980 97 L HN 0.301 nan 8.230 nan 0.000 0.448 98 I N -1.794 118.878 120.570 0.169 0.000 3.718 98 I HA -0.102 3.808 4.170 -0.433 0.000 0.297 98 I C 2.355 178.499 176.117 0.045 0.000 1.220 98 I CA 0.241 61.608 61.300 0.112 0.000 1.381 98 I CB 0.176 38.227 38.000 0.085 0.000 1.238 98 I HN 0.176 nan 8.210 nan 0.000 0.448 99 Q N 0.968 120.760 119.800 -0.013 0.000 2.170 99 Q HA -0.192 3.888 4.340 -0.433 0.000 0.203 99 Q C 1.189 176.977 176.000 -0.354 0.000 0.976 99 Q CA 1.970 57.644 55.803 -0.215 0.000 0.858 99 Q CB 0.126 28.657 28.738 -0.345 0.000 0.907 99 Q HN 0.581 nan 8.270 nan 0.000 0.433 100 Y N -0.251 120.083 120.300 0.057 0.000 2.481 100 Y HA 0.150 4.441 4.550 -0.432 0.000 0.247 100 Y C -0.405 175.531 175.900 0.060 0.000 1.151 100 Y CA -0.219 57.910 58.100 0.048 0.000 1.238 100 Y CB 0.707 39.192 38.460 0.040 0.000 1.179 100 Y HN 0.132 nan 8.280 nan 0.000 0.524 101 D N 1.612 122.120 120.400 0.179 0.000 3.142 101 D HA -0.195 4.186 4.640 -0.433 0.000 0.221 101 D C -1.288 175.117 176.300 0.176 0.000 1.193 101 D CA 0.745 54.840 54.000 0.159 0.000 0.900 101 D CB -0.809 40.063 40.800 0.120 0.000 0.886 101 D HN 0.305 nan 8.370 nan 0.000 0.399 102 L N 1.019 122.357 121.223 0.192 0.000 2.354 102 L HA 0.569 4.649 4.340 -0.433 0.000 0.269 102 L C 0.627 177.606 176.870 0.181 0.000 1.005 102 L CA -1.217 53.723 54.840 0.166 0.000 0.819 102 L CB 2.134 44.281 42.059 0.147 0.000 1.311 102 L HN -0.026 nan 8.230 nan 0.000 0.423 103 S N 0.953 116.745 115.700 0.153 0.000 2.548 103 S HA 0.540 4.750 4.470 -0.433 0.000 0.277 103 S C -0.206 174.471 174.600 0.127 0.000 1.315 103 S CA -0.595 57.708 58.200 0.172 0.000 1.050 103 S CB 1.351 64.613 63.200 0.104 0.000 0.918 103 S HN 0.306 nan 8.310 nan 0.000 0.497 104 V N 2.711 122.734 119.914 0.180 0.000 2.680 104 V HA 0.406 4.266 4.120 -0.433 0.000 0.309 104 V C 0.321 176.471 176.094 0.092 0.000 1.052 104 V CA -0.907 61.455 62.300 0.103 0.000 0.908 104 V CB 2.056 33.937 31.823 0.097 0.000 1.001 104 V HN 0.867 nan 8.190 nan 0.000 0.431 105 T N 3.835 118.407 114.554 0.029 0.000 2.913 105 T HA 0.510 4.600 4.350 -0.433 0.000 0.297 105 T C -0.197 174.401 174.700 -0.170 0.000 1.029 105 T CA -0.242 61.919 62.100 0.101 0.000 1.104 105 T CB 1.215 70.169 68.868 0.143 0.000 0.964 105 T HN 0.855 nan 8.240 nan 0.000 0.532 106 V N -0.332 119.536 119.914 -0.076 0.000 2.524 106 V HA 0.838 4.698 4.120 -0.433 0.000 0.297 106 V C 0.220 176.253 176.094 -0.100 0.000 1.035 106 V CA -0.811 61.356 62.300 -0.222 0.000 0.867 106 V CB 0.940 32.728 31.823 -0.058 0.000 1.004 106 V HN 0.918 nan 8.190 nan 0.000 0.426 107 A N 3.570 126.209 122.820 -0.302 0.000 2.108 107 A HA 0.502 4.562 4.320 -0.433 0.000 0.206 107 A C 1.203 178.217 177.584 -0.951 0.000 1.212 107 A CA 0.948 52.676 52.037 -0.515 0.000 0.843 107 A CB 0.124 18.913 19.000 -0.352 0.000 0.902 107 A HN 1.266 nan 8.150 nan 0.000 0.477 108 T N -3.268 110.976 114.554 -0.516 0.000 2.888 108 T HA 0.412 4.502 4.350 -0.433 0.000 0.284 108 T C 0.340 174.976 174.700 -0.107 0.000 1.017 108 T CA -0.344 61.520 62.100 -0.395 0.000 1.022 108 T CB 1.764 70.549 68.868 -0.139 0.000 1.013 108 T HN 0.205 nan 8.240 nan 0.000 0.465 109 Q N 0.036 119.856 119.800 0.033 0.000 2.432 109 Q HA -0.038 4.043 4.340 -0.433 0.000 0.205 109 Q C 1.052 177.022 176.000 -0.050 0.000 0.945 109 Q CA 0.821 56.685 55.803 0.103 0.000 0.924 109 Q CB 0.103 28.924 28.738 0.140 0.000 1.016 109 Q HN 0.802 nan 8.270 nan 0.000 0.503 110 E N -0.744 119.451 120.200 -0.008 0.000 2.274 110 E HA -0.144 3.946 4.350 -0.433 0.000 0.194 110 E C 0.919 177.528 176.600 0.016 0.000 0.996 110 E CA 0.759 57.148 56.400 -0.019 0.000 0.840 110 E CB -0.193 29.504 29.700 -0.005 0.000 0.772 110 E HN 0.450 nan 8.360 nan 0.000 0.491 111 W N 0.603 121.843 121.300 -0.100 0.000 2.444 111 W HA -0.010 4.390 4.660 -0.432 0.000 0.308 111 W C 1.499 177.988 176.519 -0.050 0.000 1.183 111 W CA 1.028 58.340 57.345 -0.055 0.000 1.340 111 W CB -0.143 29.293 29.460 -0.041 0.000 1.138 111 W HN -0.013 nan 8.180 nan 0.000 0.510 112 L N 0.598 121.966 121.223 0.243 0.000 1.971 112 L HA -0.308 3.772 4.340 -0.433 0.000 0.215 112 L C 2.414 179.215 176.870 -0.116 0.000 1.072 112 L CA 2.149 56.993 54.840 0.008 0.000 0.758 112 L CB -1.101 40.717 42.059 -0.402 0.000 0.889 112 L HN 0.058 nan 8.230 nan 0.000 0.433 113 E N -0.283 119.687 120.200 -0.384 0.000 2.085 113 E HA -0.253 3.837 4.350 -0.433 0.000 0.194 113 E C 2.200 178.790 176.600 -0.017 0.000 0.994 113 E CA 1.291 57.589 56.400 -0.169 0.000 0.801 113 E CB -0.180 29.422 29.700 -0.163 0.000 0.743 113 E HN 0.537 nan 8.360 nan 0.000 0.453 114 A N 1.190 123.941 122.820 -0.115 0.000 1.929 114 A HA -0.017 4.043 4.320 -0.433 0.000 0.216 114 A C 2.364 179.828 177.584 -0.201 0.000 1.176 114 A CA 1.391 53.336 52.037 -0.155 0.000 0.628 114 A CB -0.519 18.353 19.000 -0.213 0.000 0.816 114 A HN 0.289 nan 8.150 nan 0.000 0.444 115 A N -0.184 122.454 122.820 -0.302 0.000 1.933 115 A HA -0.103 3.957 4.320 -0.433 0.000 0.218 115 A C 2.132 179.661 177.584 -0.092 0.000 1.175 115 A CA 1.432 53.288 52.037 -0.301 0.000 0.628 115 A CB -0.676 18.065 19.000 -0.431 0.000 0.814 115 A HN 0.544 nan 8.150 nan 0.000 0.444 116 L N -0.537 120.717 121.223 0.052 0.000 2.137 116 L HA -0.350 3.731 4.340 -0.433 0.000 0.213 116 L C 2.790 179.588 176.870 -0.119 0.000 1.085 116 L CA 1.957 56.754 54.840 -0.072 0.000 0.760 116 L CB -0.393 41.685 42.059 0.032 0.000 0.893 116 L HN 0.564 nan 8.230 nan 0.000 0.434 117 Q N -0.395 119.356 119.800 -0.082 0.000 1.985 117 Q HA -0.287 3.793 4.340 -0.433 0.000 0.207 117 Q C 1.738 177.690 176.000 -0.080 0.000 0.996 117 Q CA 2.244 58.002 55.803 -0.076 0.000 0.851 117 Q CB -0.273 28.424 28.738 -0.068 0.000 0.921 117 Q HN 0.675 nan 8.270 nan 0.000 0.418 118 Q N 0.202 119.950 119.800 -0.087 0.000 2.282 118 Q HA 0.098 4.178 4.340 -0.433 0.000 0.205 118 Q C 0.508 176.467 176.000 -0.070 0.000 0.915 118 Q CA 0.098 55.859 55.803 -0.069 0.000 0.949 118 Q CB 0.127 28.827 28.738 -0.062 0.000 1.035 118 Q HN 0.302 nan 8.270 nan 0.000 0.484 119 L N 2.262 123.424 121.223 -0.102 0.000 2.935 119 L HA 0.271 4.351 4.340 -0.433 0.000 0.243 119 L C -0.155 176.641 176.870 -0.123 0.000 1.313 119 L CA -0.393 54.377 54.840 -0.117 0.000 0.969 119 L CB 1.032 42.975 42.059 -0.193 0.000 1.320 119 L HN 0.107 nan 8.230 nan 0.000 0.511 120 T N 0.390 114.896 114.554 -0.080 0.000 2.934 120 T HA 0.070 4.160 4.350 -0.433 0.000 0.306 120 T C -1.304 173.362 174.700 -0.057 0.000 1.042 120 T CA -0.859 61.202 62.100 -0.065 0.000 1.145 120 T CB 1.054 69.897 68.868 -0.042 0.000 0.982 120 T HN 0.252 nan 8.240 nan 0.000 0.544 121 P HA -0.193 nan 4.420 nan 0.000 0.211 121 P C 0.882 178.170 177.300 -0.021 0.000 1.181 121 P CA 1.703 64.781 63.100 -0.037 0.000 0.929 121 P CB -0.092 31.594 31.700 -0.024 0.000 0.789 122 E N -2.402 117.788 120.200 -0.016 0.000 3.440 122 E HA -0.237 3.853 4.350 -0.433 0.000 0.328 122 E C -0.345 176.254 176.600 -0.003 0.000 1.514 122 E CA 1.166 57.561 56.400 -0.009 0.000 1.926 122 E CB -2.292 27.403 29.700 -0.009 0.000 1.874 122 E HN 0.026 nan 8.360 nan 0.000 0.471 123 S N 2.460 118.161 115.700 0.001 0.000 2.921 123 S HA 0.216 4.427 4.470 -0.433 0.000 0.244 123 S C 0.332 174.940 174.600 0.013 0.000 1.291 123 S CA 0.149 58.353 58.200 0.006 0.000 1.010 123 S CB -0.383 62.821 63.200 0.005 0.000 1.255 123 S HN 0.483 nan 8.310 nan 0.000 0.492 124 N N 1.397 120.107 118.700 0.017 0.000 2.735 124 N HA -0.147 4.334 4.740 -0.433 0.000 0.248 124 N C -0.894 174.638 175.510 0.037 0.000 1.083 124 N CA 0.659 53.725 53.050 0.027 0.000 0.703 124 N CB -0.491 38.011 38.487 0.025 0.000 1.005 124 N HN 0.433 nan 8.380 nan 0.000 0.550 125 T N 0.832 115.409 114.554 0.037 0.000 3.466 125 T HA 0.281 4.371 4.350 -0.433 0.000 0.297 125 T C -2.311 172.429 174.700 0.068 0.000 1.640 125 T CA -0.614 61.516 62.100 0.050 0.000 1.631 125 T CB 1.505 70.395 68.868 0.037 0.000 0.928 125 T HN 0.110 nan 8.240 nan 0.000 0.688 126 P HA 0.190 nan 4.420 nan 0.000 0.274 126 P C -0.604 176.799 177.300 0.172 0.000 1.260 126 P CA -0.810 62.361 63.100 0.119 0.000 0.793 126 P CB 0.639 32.428 31.700 0.148 0.000 1.048 127 L N 1.996 123.366 121.223 0.244 0.000 2.262 127 L HA 0.292 4.372 4.340 -0.433 0.000 0.288 127 L C -0.150 176.966 176.870 0.409 0.000 1.035 127 L CA -0.610 54.435 54.840 0.341 0.000 0.820 127 L CB 0.263 42.587 42.059 0.442 0.000 1.204 127 L HN 0.375 nan 8.230 nan 0.000 0.424 128 R N 3.602 124.306 120.500 0.339 0.000 2.402 128 R HA 0.210 4.290 4.340 -0.433 0.000 0.331 128 R C -0.260 176.283 176.300 0.405 0.000 1.040 128 R CA -0.023 56.289 56.100 0.353 0.000 0.980 128 R CB 0.198 30.689 30.300 0.317 0.000 0.967 128 R HN 0.481 nan 8.270 nan 0.000 0.440 129 V N 0.178 120.349 119.914 0.428 0.000 2.384 129 V HA 0.370 4.230 4.120 -0.433 0.000 0.287 129 V C -0.174 176.204 176.094 0.474 0.000 1.020 129 V CA -0.686 61.860 62.300 0.410 0.000 0.850 129 V CB 1.448 33.462 31.823 0.317 0.000 0.987 129 V HN 0.693 nan 8.190 nan 0.000 0.436 130 H N 4.924 124.195 119.070 0.335 0.000 2.519 130 H HA 0.504 4.800 4.556 -0.433 0.000 0.316 130 H C -1.121 174.495 175.328 0.480 0.000 1.065 130 H CA -0.580 55.736 56.048 0.447 0.000 1.264 130 H CB 2.046 32.067 29.762 0.431 0.000 1.413 130 H HN 0.497 nan 8.280 nan 0.000 0.465 131 L N 3.953 125.503 121.223 0.545 0.000 2.292 131 L HA 0.221 4.302 4.340 -0.433 0.000 0.284 131 L C 0.345 177.333 176.870 0.197 0.000 1.065 131 L CA 0.054 55.121 54.840 0.379 0.000 0.806 131 L CB 1.001 43.232 42.059 0.286 0.000 1.175 131 L HN 0.437 nan 8.230 nan 0.000 0.431 132 K N 2.566 122.966 120.400 -0.001 0.000 2.235 132 K HA 0.589 4.649 4.320 -0.433 0.000 0.266 132 K C -1.252 175.296 176.600 -0.086 0.000 0.980 132 K CA -0.604 55.395 56.287 -0.480 0.000 0.849 132 K CB 1.771 33.788 32.500 -0.804 0.000 1.098 132 K HN 0.399 nan 8.250 nan 0.000 0.445 133 V N 4.543 124.402 119.914 -0.093 0.000 2.347 133 V HA 0.205 4.065 4.120 -0.433 0.000 0.280 133 V C -0.747 175.313 176.094 -0.056 0.000 1.021 133 V CA -0.675 61.654 62.300 0.048 0.000 0.847 133 V CB 1.185 33.066 31.823 0.096 0.000 0.990 133 V HN 0.894 nan 8.190 nan 0.000 0.444 134 D N 4.364 124.731 120.400 -0.056 0.000 2.417 134 D HA 0.076 4.456 4.640 -0.433 0.000 0.250 134 D C 0.561 176.829 176.300 -0.053 0.000 1.166 134 D CA 0.717 54.670 54.000 -0.078 0.000 0.881 134 D CB 1.778 42.541 40.800 -0.063 0.000 1.164 134 D HN 0.683 nan 8.370 nan 0.000 0.467 135 T N 1.726 116.228 114.554 -0.088 0.000 3.084 135 T HA 0.416 4.507 4.350 -0.433 0.000 0.270 135 T C 0.752 175.390 174.700 -0.103 0.000 1.008 135 T CA 0.367 62.411 62.100 -0.092 0.000 0.900 135 T CB -0.292 68.487 68.868 -0.148 0.000 1.084 135 T HN 0.663 nan 8.240 nan 0.000 0.538 136 G N 1.080 109.858 108.800 -0.037 0.000 2.507 136 G HA2 -0.118 3.582 3.960 -0.433 0.000 0.205 136 G HA3 -0.118 3.582 3.960 -0.433 0.000 0.205 136 G C 0.533 175.557 174.900 0.208 0.000 0.996 136 G CA 0.301 45.433 45.100 0.053 0.000 0.776 136 G HN 0.367 nan 8.290 nan 0.000 0.532 137 M N 1.164 120.823 119.600 0.099 0.000 2.501 137 M HA 0.456 4.676 4.480 -0.433 0.000 0.261 137 M C 1.880 178.216 176.300 0.059 0.000 1.129 137 M CA 1.883 57.243 55.300 0.099 0.000 1.126 137 M CB -0.005 32.646 32.600 0.085 0.000 1.359 137 M HN 1.382 nan 8.290 nan 0.000 0.471 138 G N 1.077 109.899 108.800 0.036 0.000 2.179 138 G HA2 -0.356 3.344 3.960 -0.433 0.000 0.257 138 G HA3 -0.356 3.344 3.960 -0.433 0.000 0.257 138 G C 0.900 175.795 174.900 -0.008 0.000 1.010 138 G CA 0.921 46.029 45.100 0.012 0.000 0.736 138 G HN 0.552 nan 8.290 nan 0.000 0.513 139 R N -0.222 120.270 120.500 -0.014 0.000 1.986 139 R HA 0.644 4.725 4.340 -0.433 0.000 0.208 139 R C 1.511 177.777 176.300 -0.056 0.000 1.376 139 R CA 1.165 57.249 56.100 -0.028 0.000 1.075 139 R CB 0.096 30.387 30.300 -0.015 0.000 0.925 139 R HN 0.860 nan 8.270 nan 0.000 0.475 140 I N -3.460 117.062 120.570 -0.079 0.000 3.191 140 I HA 0.756 4.666 4.170 -0.433 0.000 0.313 140 I C -0.672 175.348 176.117 -0.163 0.000 1.193 140 I CA -0.702 60.525 61.300 -0.122 0.000 0.968 140 I CB 2.351 40.277 38.000 -0.123 0.000 1.262 140 I HN 0.527 nan 8.210 nan 0.000 0.456 141 G N 1.258 109.917 108.800 -0.234 0.000 2.570 141 G HA2 0.019 3.719 3.960 -0.433 0.000 0.686 141 G HA3 0.019 3.719 3.960 -0.433 0.000 0.686 141 G C -1.023 173.724 174.900 -0.255 0.000 1.257 141 G CA -1.027 43.911 45.100 -0.270 0.000 0.846 141 G HN 0.712 nan 8.290 nan 0.000 0.627 142 F N 0.248 120.139 119.950 -0.099 0.000 2.572 142 F HA 0.357 4.624 4.527 -0.432 0.000 0.370 142 F C 2.060 177.819 175.800 -0.069 0.000 1.103 142 F CA -0.078 57.877 58.000 -0.076 0.000 1.286 142 F CB 0.553 39.508 39.000 -0.075 0.000 1.105 142 F HN 0.345 nan 8.300 nan 0.000 0.583 143 L N 0.844 122.129 121.223 0.103 0.000 2.307 143 L HA 0.078 4.158 4.340 -0.433 0.000 0.211 143 L C 0.914 177.806 176.870 0.038 0.000 1.099 143 L CA 0.493 55.359 54.840 0.043 0.000 0.816 143 L CB -0.351 41.717 42.059 0.015 0.000 0.952 143 L HN 0.751 nan 8.230 nan 0.000 0.455 144 T N -5.378 109.208 114.554 0.053 0.000 2.907 144 T HA 0.394 4.485 4.350 -0.433 0.000 0.292 144 T C -2.305 172.385 174.700 -0.015 0.000 1.043 144 T CA -1.960 60.148 62.100 0.013 0.000 1.003 144 T CB 2.205 71.078 68.868 0.008 0.000 1.084 144 T HN -0.326 nan 8.240 nan 0.000 0.483 145 P HA -0.121 nan 4.420 nan 0.000 0.213 145 P C 1.542 178.791 177.300 -0.084 0.000 1.170 145 P CA 1.162 64.217 63.100 -0.075 0.000 0.898 145 P CB 0.096 31.756 31.700 -0.067 0.000 0.787 146 E N 0.471 120.636 120.200 -0.059 0.000 2.086 146 E HA -0.264 3.826 4.350 -0.433 0.000 0.200 146 E C 1.874 178.432 176.600 -0.071 0.000 1.012 146 E CA 1.835 58.200 56.400 -0.059 0.000 0.812 146 E CB -0.865 28.814 29.700 -0.034 0.000 0.743 146 E HN 0.282 nan 8.360 nan 0.000 0.453 147 E N -1.061 119.113 120.200 -0.044 0.000 2.153 147 E HA -0.147 3.943 4.350 -0.433 0.000 0.194 147 E C 2.015 178.495 176.600 -0.199 0.000 0.988 147 E CA 1.585 57.972 56.400 -0.022 0.000 0.811 147 E CB -0.156 29.611 29.700 0.111 0.000 0.746 147 E HN 0.573 nan 8.360 nan 0.000 0.466 148 T N -0.998 113.388 114.554 -0.280 0.000 2.985 148 T HA -0.050 4.040 4.350 -0.433 0.000 0.266 148 T C 1.803 176.242 174.700 -0.435 0.000 1.076 148 T CA 0.754 62.517 62.100 -0.562 0.000 1.135 148 T CB 0.071 68.720 68.868 -0.364 0.000 0.890 148 T HN -0.035 nan 8.240 nan 0.000 0.480 149 K N 0.382 120.621 120.400 -0.268 0.000 2.097 149 K HA -0.069 3.991 4.320 -0.433 0.000 0.205 149 K C 2.516 178.986 176.600 -0.216 0.000 1.050 149 K CA 0.915 57.068 56.287 -0.223 0.000 0.938 149 K CB -0.032 32.381 32.500 -0.144 0.000 0.718 149 K HN 0.300 nan 8.250 nan 0.000 0.442 150 Q N -0.079 119.613 119.800 -0.180 0.000 2.226 150 Q HA -0.109 3.971 4.340 -0.433 0.000 0.204 150 Q C 2.000 177.912 176.000 -0.146 0.000 0.975 150 Q CA 1.265 57.001 55.803 -0.112 0.000 0.866 150 Q CB -0.127 28.578 28.738 -0.054 0.000 0.915 150 Q HN 0.373 nan 8.270 nan 0.000 0.440 151 A N 1.227 123.852 122.820 -0.325 0.000 1.855 151 A HA -0.129 3.931 4.320 -0.433 0.000 0.215 151 A C 2.390 179.755 177.584 -0.366 0.000 1.191 151 A CA 1.917 53.706 52.037 -0.414 0.000 0.613 151 A CB -0.951 17.480 19.000 -0.949 0.000 0.829 151 A HN 0.281 nan 8.150 nan 0.000 0.442 152 V N -2.141 117.462 119.914 -0.517 0.000 2.343 152 V HA -0.230 3.630 4.120 -0.433 0.000 0.247 152 V C 2.303 178.125 176.094 -0.453 0.000 1.051 152 V CA 1.963 63.809 62.300 -0.757 0.000 1.036 152 V CB -1.077 30.073 31.823 -1.122 0.000 0.654 152 V HN 0.416 nan 8.190 nan 0.000 0.451 153 R N -0.198 120.131 120.500 -0.284 0.000 2.096 153 R HA -0.166 3.914 4.340 -0.433 0.000 0.240 153 R C 2.143 178.394 176.300 -0.083 0.000 1.139 153 R CA 2.244 58.246 56.100 -0.164 0.000 0.952 153 R CB -1.455 28.780 30.300 -0.107 0.000 0.854 153 R HN 0.672 nan 8.270 nan 0.000 0.436 154 F N 1.197 121.067 119.950 -0.133 0.000 2.134 154 F HA -0.196 4.071 4.527 -0.433 0.000 0.299 154 F C 2.249 178.096 175.800 0.078 0.000 1.097 154 F CA 1.210 59.213 58.000 0.005 0.000 1.264 154 F CB -0.220 38.803 39.000 0.039 0.000 1.001 154 F HN -0.258 nan 8.300 nan 0.000 0.479 155 V N 0.403 120.433 119.914 0.192 0.000 2.307 155 V HA -0.303 3.557 4.120 -0.433 0.000 0.245 155 V C 2.162 178.317 176.094 0.102 0.000 1.045 155 V CA 2.182 64.553 62.300 0.118 0.000 1.024 155 V CB -0.847 30.898 31.823 -0.131 0.000 0.651 155 V HN 0.384 nan 8.190 nan 0.000 0.449 156 Q N -0.275 119.489 119.800 -0.059 0.000 2.488 156 Q HA -0.057 4.023 4.340 -0.433 0.000 0.211 156 Q C 2.024 177.982 176.000 -0.069 0.000 0.967 156 Q CA 1.136 56.923 55.803 -0.027 0.000 0.926 156 Q CB -0.068 28.623 28.738 -0.079 0.000 0.992 156 Q HN 0.551 nan 8.270 nan 0.000 0.506 157 S N -0.362 115.226 115.700 -0.187 0.000 2.556 157 S HA 0.061 4.271 4.470 -0.433 0.000 0.216 157 S C -0.097 174.168 174.600 -0.558 0.000 0.970 157 S CA -0.050 57.912 58.200 -0.397 0.000 0.912 157 S CB 0.261 63.104 63.200 -0.594 0.000 0.790 157 S HN 0.324 nan 8.310 nan 0.000 0.504 158 H N 1.461 120.527 119.070 -0.008 0.000 2.860 158 H HA 0.205 4.501 4.556 -0.433 0.000 0.312 158 H C 0.568 175.941 175.328 0.075 0.000 0.995 158 H CA -0.437 55.621 56.048 0.017 0.000 1.311 158 H CB 1.102 30.901 29.762 0.062 0.000 1.478 158 H HN 0.271 nan 8.280 nan 0.000 0.508 159 K N 1.510 121.977 120.400 0.113 0.000 2.286 159 K HA -0.179 3.881 4.320 -0.433 0.000 0.203 159 K C 0.550 177.186 176.600 0.060 0.000 1.045 159 K CA 1.485 57.823 56.287 0.085 0.000 0.935 159 K CB 0.238 32.764 32.500 0.043 0.000 0.737 159 K HN 0.277 nan 8.250 nan 0.000 0.460 160 E N 0.403 120.588 120.200 -0.025 0.000 2.265 160 E HA -0.027 4.063 4.350 -0.433 0.000 0.196 160 E C 0.001 176.482 176.600 -0.199 0.000 0.996 160 E CA 0.887 57.174 56.400 -0.189 0.000 0.832 160 E CB -0.124 29.334 29.700 -0.403 0.000 0.756 160 E HN 0.243 nan 8.360 nan 0.000 0.491 161 F N -0.665 119.393 119.950 0.181 0.000 2.461 161 F HA 0.470 4.737 4.527 -0.433 0.000 0.337 161 F C 0.136 176.059 175.800 0.205 0.000 1.079 161 F CA -1.188 56.944 58.000 0.221 0.000 1.032 161 F CB 0.906 40.072 39.000 0.277 0.000 1.327 161 F HN -0.199 nan 8.300 nan 0.000 0.491 162 L N 1.872 123.384 121.223 0.481 0.000 2.620 162 L HA 0.186 4.266 4.340 -0.433 0.000 0.261 162 L C -1.882 175.221 176.870 0.388 0.000 0.978 162 L CA -0.406 54.644 54.840 0.349 0.000 0.897 162 L CB 0.769 42.982 42.059 0.258 0.000 1.207 162 L HN 0.850 nan 8.230 nan 0.000 0.425 163 W N 5.213 126.599 121.300 0.144 0.000 2.518 163 W HA 0.125 4.524 4.660 -0.434 0.000 0.439 163 W C 1.253 177.794 176.519 0.036 0.000 1.075 163 W CA 0.287 57.684 57.345 0.087 0.000 1.646 163 W CB 0.175 29.667 29.460 0.053 0.000 1.721 163 W HN 0.770 nan 8.180 nan 0.000 0.386 164 E N 2.206 122.444 120.200 0.063 0.000 2.170 164 E HA 0.151 4.241 4.350 -0.433 0.000 0.191 164 E C 0.953 177.256 176.600 -0.496 0.000 0.981 164 E CA 0.905 57.226 56.400 -0.132 0.000 0.830 164 E CB 0.157 29.958 29.700 0.169 0.000 0.775 164 E HN 0.433 nan 8.360 nan 0.000 0.470 165 G N 0.123 108.526 108.800 -0.661 0.000 2.623 165 G HA2 0.491 4.191 3.960 -0.433 0.000 0.290 165 G HA3 0.491 4.191 3.960 -0.433 0.000 0.290 165 G C -1.890 172.964 174.900 -0.076 0.000 1.437 165 G CA -0.698 44.003 45.100 -0.665 0.000 0.798 165 G HN 0.128 nan 8.290 nan 0.000 0.488 166 I N 0.781 121.471 120.570 0.200 0.000 2.571 166 I HA 0.767 4.677 4.170 -0.433 0.000 0.289 166 I C -1.094 175.339 176.117 0.528 0.000 1.115 166 I CA -1.221 60.331 61.300 0.421 0.000 1.045 166 I CB 1.471 39.684 38.000 0.355 0.000 1.238 166 I HN 0.679 nan 8.210 nan 0.000 0.424 167 F N 4.247 124.269 119.950 0.121 0.000 2.980 167 F HA 0.880 5.146 4.527 -0.435 0.000 0.335 167 F C -0.835 174.850 175.800 -0.191 0.000 1.210 167 F CA -0.634 57.217 58.000 -0.249 0.000 0.986 167 F CB 1.802 40.118 39.000 -1.140 0.000 1.469 167 F HN 0.420 nan 8.300 nan 0.000 0.519 168 T N -1.320 112.928 114.554 -0.511 0.000 2.700 168 T HA 0.392 4.482 4.350 -0.433 0.000 0.307 168 T C -2.559 171.930 174.700 -0.352 0.000 1.580 168 T CA -0.451 61.315 62.100 -0.555 0.000 0.992 168 T CB 1.245 69.713 68.868 -0.666 0.000 1.577 168 T HN 1.040 nan 8.240 nan 0.000 0.496 169 H N 0.248 119.045 119.070 -0.455 0.000 2.637 169 H HA 0.698 4.993 4.556 -0.435 0.000 0.363 169 H C -1.413 173.696 175.328 -0.366 0.000 1.131 169 H CA -0.798 55.068 56.048 -0.303 0.000 1.183 169 H CB 0.715 30.433 29.762 -0.074 0.000 1.637 169 H HN 0.405 nan 8.280 nan 0.000 0.531 170 F N 1.881 121.602 119.950 -0.382 0.000 2.408 170 F HA 0.182 4.448 4.527 -0.435 0.000 0.344 170 F C 1.506 177.170 175.800 -0.227 0.000 1.112 170 F CA -0.218 57.621 58.000 -0.268 0.000 1.096 170 F CB 1.832 40.709 39.000 -0.205 0.000 1.129 170 F HN 0.644 nan 8.300 nan 0.000 0.486 171 S N -0.875 114.923 115.700 0.164 0.000 2.548 171 S HA -0.013 4.197 4.470 -0.433 0.000 0.215 171 S C 0.952 175.624 174.600 0.120 0.000 0.976 171 S CA 0.640 58.903 58.200 0.105 0.000 0.908 171 S CB -0.443 62.822 63.200 0.109 0.000 0.781 171 S HN 0.732 nan 8.310 nan 0.000 0.519 172 T N -2.737 111.953 114.554 0.227 0.000 3.337 172 T HA 0.637 4.728 4.350 -0.433 0.000 0.299 172 T C 1.277 176.109 174.700 0.221 0.000 0.998 172 T CA 0.185 62.398 62.100 0.189 0.000 0.948 172 T CB 0.328 69.312 68.868 0.193 0.000 1.170 172 T HN 0.299 nan 8.240 nan 0.000 0.508 173 A N 2.689 125.667 122.820 0.263 0.000 2.070 173 A HA -0.059 4.001 4.320 -0.433 0.000 0.220 173 A C 1.982 179.704 177.584 0.230 0.000 1.159 173 A CA 1.492 53.614 52.037 0.142 0.000 0.656 173 A CB -0.449 18.691 19.000 0.232 0.000 0.800 173 A HN 0.767 nan 8.150 nan 0.000 0.453 174 D N -1.039 119.496 120.400 0.226 0.000 2.342 174 D HA 0.122 4.502 4.640 -0.433 0.000 0.221 174 D C 0.108 176.400 176.300 -0.013 0.000 1.101 174 D CA -0.054 54.067 54.000 0.201 0.000 0.837 174 D CB 0.075 41.037 40.800 0.270 0.000 0.938 174 D HN 0.382 nan 8.370 nan 0.000 0.508 175 E N -0.093 120.107 120.200 0.001 0.000 2.222 175 E HA 0.387 4.477 4.350 -0.433 0.000 0.267 175 E C 1.267 177.811 176.600 -0.093 0.000 0.963 175 E CA -0.661 55.708 56.400 -0.052 0.000 0.837 175 E CB 2.052 31.748 29.700 -0.007 0.000 1.183 175 E HN -0.126 nan 8.360 nan 0.000 0.403 176 I N 0.291 120.793 120.570 -0.115 0.000 2.142 176 I HA -0.166 3.744 4.170 -0.433 0.000 0.240 176 I C 0.864 176.943 176.117 -0.063 0.000 1.078 176 I CA 0.869 62.095 61.300 -0.123 0.000 1.343 176 I CB -0.111 37.822 38.000 -0.111 0.000 1.046 176 I HN 0.544 nan 8.210 nan 0.000 0.405 177 D N 1.187 121.572 120.400 -0.025 0.000 2.417 177 D HA -0.030 4.350 4.640 -0.433 0.000 0.250 177 D C 0.942 177.279 176.300 0.061 0.000 1.166 177 D CA 0.364 54.372 54.000 0.015 0.000 0.881 177 D CB 1.089 41.902 40.800 0.022 0.000 1.164 177 D HN 0.207 nan 8.370 nan 0.000 0.467 178 T N -0.068 114.535 114.554 0.082 0.000 3.069 178 T HA 0.017 4.107 4.350 -0.433 0.000 0.252 178 T C 1.786 176.601 174.700 0.192 0.000 1.053 178 T CA 0.420 62.609 62.100 0.149 0.000 0.964 178 T CB 0.037 68.983 68.868 0.131 0.000 1.005 178 T HN 0.241 nan 8.240 nan 0.000 0.532 179 S N 1.001 116.792 115.700 0.151 0.000 2.389 179 S HA -0.295 3.915 4.470 -0.433 0.000 0.229 179 S C 1.683 176.398 174.600 0.191 0.000 1.048 179 S CA 1.653 59.942 58.200 0.149 0.000 1.117 179 S CB -0.846 62.432 63.200 0.130 0.000 1.020 179 S HN 0.615 nan 8.310 nan 0.000 0.430 180 Y N 0.663 121.018 120.300 0.093 0.000 2.181 180 Y HA -0.089 4.203 4.550 -0.430 0.000 0.288 180 Y C 2.083 178.053 175.900 0.117 0.000 1.146 180 Y CA 1.927 60.081 58.100 0.089 0.000 1.164 180 Y CB -0.874 37.630 38.460 0.074 0.000 0.982 180 Y HN 0.447 nan 8.280 nan 0.000 0.515 181 F N 1.156 121.167 119.950 0.102 0.000 2.043 181 F HA -0.323 3.943 4.527 -0.435 0.000 0.297 181 F C 2.236 177.996 175.800 -0.068 0.000 1.121 181 F CA 2.481 60.443 58.000 -0.063 0.000 1.199 181 F CB -0.515 38.322 39.000 -0.273 0.000 0.968 181 F HN 0.148 nan 8.300 nan 0.000 0.478 182 E N 0.090 120.432 120.200 0.236 0.000 2.097 182 E HA -0.328 3.762 4.350 -0.433 0.000 0.196 182 E C 2.173 178.779 176.600 0.010 0.000 1.000 182 E CA 1.645 58.134 56.400 0.148 0.000 0.804 182 E CB -0.460 29.337 29.700 0.162 0.000 0.740 182 E HN 0.465 nan 8.360 nan 0.000 0.454 183 K N 1.090 121.461 120.400 -0.048 0.000 2.103 183 K HA -0.238 3.822 4.320 -0.433 0.000 0.207 183 K C 2.135 178.638 176.600 -0.162 0.000 1.048 183 K CA 1.574 57.787 56.287 -0.123 0.000 0.930 183 K CB 0.072 32.438 32.500 -0.223 0.000 0.716 183 K HN 0.166 nan 8.250 nan 0.000 0.444 184 Q N -0.300 119.374 119.800 -0.209 0.000 2.083 184 Q HA -0.064 4.016 4.340 -0.433 0.000 0.198 184 Q C 2.233 178.218 176.000 -0.026 0.000 0.969 184 Q CA 1.084 56.792 55.803 -0.158 0.000 0.838 184 Q CB -0.127 28.529 28.738 -0.136 0.000 0.900 184 Q HN 0.404 nan 8.270 nan 0.000 0.436 185 A N 1.491 124.328 122.820 0.029 0.000 1.917 185 A HA -0.167 3.893 4.320 -0.433 0.000 0.219 185 A C 2.323 179.976 177.584 0.115 0.000 1.182 185 A CA 1.828 53.936 52.037 0.118 0.000 0.633 185 A CB -1.284 17.761 19.000 0.074 0.000 0.819 185 A HN 0.485 nan 8.150 nan 0.000 0.448 186 G N -1.036 107.795 108.800 0.052 0.000 2.432 186 G HA2 -0.193 3.507 3.960 -0.433 0.000 0.219 186 G HA3 -0.193 3.507 3.960 -0.433 0.000 0.219 186 G C 1.748 176.664 174.900 0.026 0.000 1.135 186 G CA 0.795 45.918 45.100 0.039 0.000 0.767 186 G HN 0.570 nan 8.290 nan 0.000 0.550 187 R N -1.207 119.301 120.500 0.013 0.000 2.119 187 R HA 0.099 4.179 4.340 -0.433 0.000 0.222 187 R C 2.152 178.478 176.300 0.045 0.000 1.088 187 R CA 0.603 56.705 56.100 0.004 0.000 0.984 187 R CB -0.317 29.965 30.300 -0.030 0.000 0.884 187 R HN 0.405 nan 8.270 nan 0.000 0.447 188 F N 2.003 121.902 119.950 -0.085 0.000 2.128 188 F HA -0.090 4.178 4.527 -0.432 0.000 0.295 188 F C 2.418 178.200 175.800 -0.030 0.000 1.100 188 F CA 1.379 59.333 58.000 -0.076 0.000 1.260 188 F CB -0.100 38.835 39.000 -0.108 0.000 1.009 188 F HN -0.230 nan 8.300 nan 0.000 0.476 189 K N 0.377 120.828 120.400 0.086 0.000 2.063 189 K HA -0.198 3.862 4.320 -0.433 0.000 0.208 189 K C 2.140 178.705 176.600 -0.059 0.000 1.048 189 K CA 1.424 57.716 56.287 0.008 0.000 0.928 189 K CB -0.469 32.073 32.500 0.070 0.000 0.713 189 K HN 0.280 nan 8.250 nan 0.000 0.442 190 A N 0.398 123.194 122.820 -0.040 0.000 2.019 190 A HA -0.086 3.975 4.320 -0.433 0.000 0.219 190 A C 2.070 179.602 177.584 -0.086 0.000 1.164 190 A CA 1.543 53.551 52.037 -0.048 0.000 0.644 190 A CB -0.211 18.771 19.000 -0.031 0.000 0.805 190 A HN 0.218 nan 8.150 nan 0.000 0.449 191 V N -0.660 119.167 119.914 -0.144 0.000 2.825 191 V HA -0.028 3.832 4.120 -0.433 0.000 0.246 191 V C 2.312 178.279 176.094 -0.211 0.000 1.068 191 V CA 1.046 63.242 62.300 -0.173 0.000 1.088 191 V CB -0.305 31.401 31.823 -0.196 0.000 0.733 191 V HN 0.543 nan 8.190 nan 0.000 0.468 192 L N 0.519 121.568 121.223 -0.290 0.000 2.156 192 L HA -0.018 4.062 4.340 -0.433 0.000 0.208 192 L C 2.610 179.413 176.870 -0.112 0.000 1.095 192 L CA 1.271 55.977 54.840 -0.225 0.000 0.770 192 L CB -0.751 41.137 42.059 -0.285 0.000 0.914 192 L HN 0.338 nan 8.230 nan 0.000 0.439 193 A N -0.656 122.106 122.820 -0.097 0.000 2.234 193 A HA -0.140 3.920 4.320 -0.433 0.000 0.216 193 A C 2.151 179.706 177.584 -0.048 0.000 1.167 193 A CA 1.491 53.495 52.037 -0.055 0.000 0.698 193 A CB -0.494 18.480 19.000 -0.043 0.000 0.779 193 A HN 0.262 nan 8.150 nan 0.000 0.475 194 V N -0.684 119.192 119.914 -0.063 0.000 3.621 194 V HA 0.331 4.191 4.120 -0.433 0.000 0.285 194 V C 0.350 176.412 176.094 -0.053 0.000 1.346 194 V CA 0.096 62.362 62.300 -0.056 0.000 1.104 194 V CB -0.318 31.464 31.823 -0.068 0.000 0.913 194 V HN 0.423 nan 8.190 nan 0.000 0.432 195 L N -0.608 120.591 121.223 -0.040 0.000 2.331 195 L HA 0.592 4.672 4.340 -0.433 0.000 0.268 195 L C 1.146 178.024 176.870 0.014 0.000 1.015 195 L CA -0.593 54.239 54.840 -0.013 0.000 0.807 195 L CB 1.145 43.226 42.059 0.037 0.000 1.293 195 L HN -0.025 nan 8.230 nan 0.000 0.451 196 E N 0.429 120.650 120.200 0.035 0.000 2.083 196 E HA 0.101 4.191 4.350 -0.433 0.000 0.193 196 E C -0.167 176.473 176.600 0.066 0.000 0.950 196 E CA 0.723 57.145 56.400 0.037 0.000 0.849 196 E CB 0.408 30.123 29.700 0.025 0.000 0.827 196 E HN 0.548 nan 8.360 nan 0.000 0.465 197 E N 0.705 120.977 120.200 0.121 0.000 2.214 197 E HA 0.458 4.548 4.350 -0.433 0.000 0.274 197 E C -0.341 176.380 176.600 0.201 0.000 0.977 197 E CA -0.381 56.098 56.400 0.131 0.000 0.827 197 E CB 1.941 31.727 29.700 0.142 0.000 1.130 197 E HN -0.003 nan 8.360 nan 0.000 0.394 198 L N 2.824 124.053 121.223 0.010 0.000 2.334 198 L HA 0.511 4.591 4.340 -0.433 0.000 0.270 198 L C -1.826 174.739 176.870 -0.509 0.000 1.018 198 L CA -1.963 52.752 54.840 -0.208 0.000 0.811 198 L CB 0.874 42.853 42.059 -0.133 0.000 1.271 198 L HN 0.426 nan 8.230 nan 0.000 0.443 199 P HA 0.161 nan 4.420 nan 0.000 0.307 199 P C 0.185 177.171 177.300 -0.524 0.000 1.306 199 P CA -0.500 62.042 63.100 -0.929 0.000 0.742 199 P CB 0.902 31.663 31.700 -1.566 0.000 1.349 200 R N -1.102 119.098 120.500 -0.500 0.000 2.081 200 R HA -0.065 4.015 4.340 -0.433 0.000 0.235 200 R C 0.336 176.306 176.300 -0.550 0.000 1.131 200 R CA 1.240 57.020 56.100 -0.533 0.000 0.960 200 R CB -0.464 29.423 30.300 -0.688 0.000 0.856 200 R HN 0.461 nan 8.270 nan 0.000 0.436 201 Y N 0.008 120.138 120.300 -0.284 0.000 2.331 201 Y HA 0.429 4.720 4.550 -0.432 0.000 0.338 201 Y C -0.870 174.953 175.900 -0.128 0.000 0.992 201 Y CA -1.372 56.573 58.100 -0.259 0.000 1.121 201 Y CB 2.214 40.463 38.460 -0.352 0.000 1.184 201 Y HN -0.252 nan 8.280 nan 0.000 0.469 202 V N 3.841 123.877 119.914 0.203 0.000 2.398 202 V HA 0.280 4.140 4.120 -0.433 0.000 0.282 202 V C -0.950 175.344 176.094 0.332 0.000 1.014 202 V CA -0.868 61.604 62.300 0.287 0.000 0.838 202 V CB 0.430 32.356 31.823 0.173 0.000 1.018 202 V HN 0.860 nan 8.190 nan 0.000 0.432 203 H N 1.924 121.059 119.070 0.109 0.000 2.679 203 H HA 0.804 5.100 4.556 -0.433 0.000 0.360 203 H C -0.162 175.163 175.328 -0.006 0.000 1.105 203 H CA -1.130 54.928 56.048 0.016 0.000 1.196 203 H CB 2.463 32.157 29.762 -0.114 0.000 1.636 203 H HN 0.322 nan 8.280 nan 0.000 0.531 204 V N -0.348 119.550 119.914 -0.028 0.000 3.355 204 V HA 0.360 4.220 4.120 -0.433 0.000 0.330 204 V C -0.334 175.853 176.094 0.154 0.000 1.479 204 V CA -0.250 61.939 62.300 -0.185 0.000 1.150 204 V CB 0.290 31.776 31.823 -0.561 0.000 1.044 204 V HN 0.562 nan 8.190 nan 0.000 0.501 205 S N 3.717 119.548 115.700 0.219 0.000 2.451 205 S HA 0.724 4.934 4.470 -0.433 0.000 0.301 205 S C -0.237 174.537 174.600 0.290 0.000 1.116 205 S CA -0.379 57.996 58.200 0.292 0.000 1.093 205 S CB 1.430 64.760 63.200 0.216 0.000 1.017 205 S HN 0.926 nan 8.310 nan 0.000 0.482 206 N N 0.848 119.743 118.700 0.324 0.000 3.091 206 N HA 0.390 4.870 4.740 -0.433 0.000 0.329 206 N C 0.724 176.402 175.510 0.280 0.000 1.430 206 N CA -0.720 52.523 53.050 0.322 0.000 0.755 206 N CB -0.046 38.662 38.487 0.367 0.000 1.626 206 N HN 0.285 nan 8.380 nan 0.000 0.614 207 S N -0.066 115.761 115.700 0.212 0.000 2.351 207 S HA -0.125 4.085 4.470 -0.433 0.000 0.220 207 S C 1.909 176.545 174.600 0.058 0.000 1.035 207 S CA 1.933 60.182 58.200 0.082 0.000 1.031 207 S CB -0.947 62.195 63.200 -0.097 0.000 0.928 207 S HN 0.757 nan 8.310 nan 0.000 0.433 208 A N 0.996 123.914 122.820 0.163 0.000 1.849 208 A HA -0.213 3.847 4.320 -0.433 0.000 0.217 208 A C 2.360 180.084 177.584 0.234 0.000 1.202 208 A CA 2.630 54.828 52.037 0.268 0.000 0.629 208 A CB -1.712 17.571 19.000 0.472 0.000 0.834 208 A HN 0.529 nan 8.150 nan 0.000 0.447 209 T N -0.693 114.018 114.554 0.262 0.000 2.720 209 T HA -0.091 3.999 4.350 -0.433 0.000 0.268 209 T C 1.905 176.710 174.700 0.175 0.000 1.037 209 T CA 2.374 64.616 62.100 0.238 0.000 1.144 209 T CB -0.535 68.511 68.868 0.297 0.000 0.864 209 T HN 0.652 nan 8.240 nan 0.000 0.444 210 A N 0.625 123.530 122.820 0.143 0.000 1.972 210 A HA 0.145 4.206 4.320 -0.433 0.000 0.219 210 A C 2.407 179.963 177.584 -0.047 0.000 1.169 210 A CA 1.353 53.440 52.037 0.084 0.000 0.635 210 A CB -0.665 18.422 19.000 0.144 0.000 0.810 210 A HN 0.602 nan 8.150 nan 0.000 0.446 211 L N -2.479 118.604 121.223 -0.233 0.000 2.131 211 L HA -0.055 4.025 4.340 -0.433 0.000 0.206 211 L C 1.696 178.141 176.870 -0.707 0.000 1.087 211 L CA 0.588 55.033 54.840 -0.658 0.000 0.767 211 L CB -0.172 41.013 42.059 -1.458 0.000 0.917 211 L HN 0.615 nan 8.230 nan 0.000 0.441 212 W N -1.653 119.636 121.300 -0.019 0.000 2.684 212 W HA 0.268 4.667 4.660 -0.435 0.000 0.381 212 W C 0.093 176.257 176.519 -0.591 0.000 0.975 212 W CA -0.251 56.957 57.345 -0.227 0.000 1.789 212 W CB -0.204 29.118 29.460 -0.230 0.000 1.161 212 W HN 0.248 nan 8.180 nan 0.000 0.564 213 H N -0.180 118.851 119.070 -0.065 0.000 3.083 213 H HA 0.111 4.407 4.556 -0.434 0.000 0.217 213 H C -1.687 173.627 175.328 -0.024 0.000 1.397 213 H CA -0.727 55.230 56.048 -0.151 0.000 1.248 213 H CB 0.185 29.669 29.762 -0.465 0.000 2.199 213 H HN -0.250 nan 8.280 nan 0.000 0.521 214 P HA -0.111 nan 4.420 nan 0.000 0.231 214 P C 0.338 177.681 177.300 0.073 0.000 1.158 214 P CA 0.988 64.120 63.100 0.053 0.000 0.763 214 P CB 0.643 32.349 31.700 0.010 0.000 0.805 215 D N -0.031 120.421 120.400 0.086 0.000 2.249 215 D HA -0.030 4.350 4.640 -0.433 0.000 0.205 215 D C 0.970 177.353 176.300 0.137 0.000 0.962 215 D CA 0.180 54.236 54.000 0.094 0.000 0.860 215 D CB -0.204 40.644 40.800 0.080 0.000 0.955 215 D HN 0.054 nan 8.370 nan 0.000 0.505 216 V N 2.613 122.645 119.914 0.195 0.000 2.752 216 V HA -0.043 3.817 4.120 -0.433 0.000 0.306 216 V C -2.006 174.203 176.094 0.192 0.000 1.099 216 V CA -0.791 61.650 62.300 0.234 0.000 1.240 216 V CB 0.602 32.613 31.823 0.313 0.000 0.887 216 V HN -0.059 nan 8.190 nan 0.000 0.499 217 P HA 0.565 nan 4.420 nan 0.000 0.272 217 P C -0.201 177.212 177.300 0.189 0.000 1.223 217 P CA 0.639 63.843 63.100 0.174 0.000 0.784 217 P CB 0.762 32.574 31.700 0.186 0.000 0.923 218 G N 1.130 110.024 108.800 0.156 0.000 2.312 218 G HA2 -0.022 3.678 3.960 -0.433 0.000 0.322 218 G HA3 -0.022 3.678 3.960 -0.433 0.000 0.322 218 G C -0.286 174.676 174.900 0.103 0.000 1.645 218 G CA -0.605 44.587 45.100 0.154 0.000 0.919 218 G HN 0.704 nan 8.290 nan 0.000 0.699 219 N N 0.505 119.260 118.700 0.091 0.000 2.276 219 N HA 0.319 4.799 4.740 -0.433 0.000 0.212 219 N C 0.596 176.121 175.510 0.026 0.000 1.127 219 N CA -0.340 52.745 53.050 0.057 0.000 0.834 219 N CB 0.638 39.156 38.487 0.052 0.000 1.014 219 N HN 0.533 nan 8.380 nan 0.000 0.491 220 M N 1.564 121.164 119.600 0.001 0.000 2.373 220 M HA 0.336 4.556 4.480 -0.433 0.000 0.290 220 M C -2.227 174.028 176.300 -0.075 0.000 1.143 220 M CA -0.646 54.575 55.300 -0.132 0.000 0.949 220 M CB 2.794 35.143 32.600 -0.418 0.000 1.756 220 M HN 0.127 nan 8.290 nan 0.000 0.494 221 I N 3.575 124.093 120.570 -0.086 0.000 2.530 221 I HA 0.557 4.467 4.170 -0.433 0.000 0.297 221 I C -0.952 175.180 176.117 0.025 0.000 1.011 221 I CA -0.760 60.548 61.300 0.014 0.000 1.107 221 I CB 1.771 39.789 38.000 0.030 0.000 1.285 221 I HN 0.812 nan 8.210 nan 0.000 0.436 222 R N 6.823 127.395 120.500 0.120 0.000 2.755 222 R HA 0.253 4.333 4.340 -0.433 0.000 0.268 222 R C -1.194 175.255 176.300 0.249 0.000 1.295 222 R CA -0.482 55.714 56.100 0.159 0.000 1.379 222 R CB 0.377 30.765 30.300 0.147 0.000 1.170 222 R HN 0.607 nan 8.270 nan 0.000 0.584 223 Y N 0.871 121.194 120.300 0.038 0.000 2.544 223 Y HA 0.048 4.340 4.550 -0.430 0.000 0.330 223 Y C 1.191 177.077 175.900 -0.023 0.000 1.136 223 Y CA 0.086 58.186 58.100 -0.000 0.000 1.417 223 Y CB 0.919 39.346 38.460 -0.055 0.000 1.229 223 Y HN 0.615 nan 8.280 nan 0.000 0.532 224 G N 2.323 111.010 108.800 -0.187 0.000 2.844 224 G HA2 -0.038 3.662 3.960 -0.433 0.000 0.204 224 G HA3 -0.038 3.662 3.960 -0.433 0.000 0.204 224 G C 0.840 175.399 174.900 -0.568 0.000 1.815 224 G CA 0.303 45.272 45.100 -0.218 0.000 0.739 224 G HN 0.538 nan 8.290 nan 0.000 0.807 225 V N 1.873 121.589 119.914 -0.330 0.000 2.252 225 V HA -0.287 3.574 4.120 -0.433 0.000 0.255 225 V C 3.177 179.035 176.094 -0.394 0.000 1.071 225 V CA 3.655 65.777 62.300 -0.297 0.000 1.050 225 V CB -0.955 30.809 31.823 -0.098 0.000 0.654 225 V HN 0.730 nan 8.190 nan 0.000 0.448 226 A N 0.295 122.817 122.820 -0.496 0.000 2.032 226 A HA -0.264 3.796 4.320 -0.433 0.000 0.221 226 A C 2.123 179.378 177.584 -0.549 0.000 1.165 226 A CA 2.371 54.081 52.037 -0.545 0.000 0.645 226 A CB -0.683 17.894 19.000 -0.705 0.000 0.807 226 A HN 0.900 nan 8.150 nan 0.000 0.453 227 M N -3.247 115.900 119.600 -0.754 0.000 2.659 227 M HA 0.113 4.334 4.480 -0.433 0.000 0.243 227 M C 0.494 176.363 176.300 -0.717 0.000 1.111 227 M CA 1.146 56.099 55.300 -0.578 0.000 1.070 227 M CB -0.336 31.940 32.600 -0.540 0.000 1.525 227 M HN 0.257 nan 8.290 nan 0.000 0.517 228 Y N 0.827 120.914 120.300 -0.354 0.000 2.507 228 Y HA 0.494 4.786 4.550 -0.430 0.000 0.254 228 Y C 1.641 177.426 175.900 -0.192 0.000 1.171 228 Y CA -0.132 57.749 58.100 -0.366 0.000 1.238 228 Y CB 0.245 38.330 38.460 -0.624 0.000 1.148 228 Y HN 0.516 nan 8.280 nan 0.000 0.525 229 G N 0.433 109.165 108.800 -0.114 0.000 2.159 229 G HA2 -0.272 3.428 3.960 -0.433 0.000 0.256 229 G HA3 -0.272 3.428 3.960 -0.433 0.000 0.256 229 G C -0.007 174.833 174.900 -0.100 0.000 0.977 229 G CA 0.072 45.132 45.100 -0.066 0.000 0.652 229 G HN 0.257 nan 8.290 nan 0.000 0.531 230 L N 0.389 121.503 121.223 -0.182 0.000 2.357 230 L HA 0.452 4.532 4.340 -0.433 0.000 0.273 230 L C 0.493 177.289 176.870 -0.123 0.000 1.080 230 L CA -1.091 53.571 54.840 -0.298 0.000 0.803 230 L CB 1.080 42.666 42.059 -0.788 0.000 1.174 230 L HN 0.159 nan 8.230 nan 0.000 0.443 231 N N 2.750 121.500 118.700 0.085 0.000 2.414 231 N HA 0.191 4.671 4.740 -0.433 0.000 0.256 231 N C -2.061 173.685 175.510 0.394 0.000 1.029 231 N CA -1.944 51.238 53.050 0.219 0.000 0.948 231 N CB 1.806 40.433 38.487 0.234 0.000 1.102 231 N HN 0.221 nan 8.380 nan 0.000 0.496 232 P HA -0.184 nan 4.420 nan 0.000 0.215 232 P C 1.221 178.762 177.300 0.401 0.000 1.163 232 P CA 1.830 65.203 63.100 0.454 0.000 0.894 232 P CB 0.086 32.065 31.700 0.465 0.000 0.791 233 S N -2.161 113.768 115.700 0.382 0.000 2.507 233 S HA 0.038 4.248 4.470 -0.433 0.000 0.235 233 S C 1.883 176.525 174.600 0.071 0.000 0.988 233 S CA 1.149 59.414 58.200 0.109 0.000 0.944 233 S CB -1.434 61.675 63.200 -0.153 0.000 0.762 233 S HN 0.362 nan 8.310 nan 0.000 0.526 234 G N 3.413 112.293 108.800 0.133 0.000 4.655 234 G HA2 -0.428 3.272 3.960 -0.433 0.000 0.220 234 G HA3 -0.428 3.272 3.960 -0.433 0.000 0.220 234 G C 0.643 175.595 174.900 0.086 0.000 1.403 234 G CA 0.609 45.748 45.100 0.066 0.000 0.931 234 G HN 0.957 nan 8.290 nan 0.000 0.654 235 N N -0.772 117.948 118.700 0.033 0.000 1.938 235 N HA 0.167 4.647 4.740 -0.433 0.000 0.225 235 N C 1.340 176.831 175.510 -0.033 0.000 1.400 235 N CA 0.294 53.354 53.050 0.018 0.000 0.772 235 N CB 0.235 38.734 38.487 0.020 0.000 1.124 235 N HN 0.462 nan 8.380 nan 0.000 0.513 236 K N 0.850 121.205 120.400 -0.074 0.000 2.057 236 K HA 0.155 4.216 4.320 -0.433 0.000 0.206 236 K C 0.325 176.796 176.600 -0.215 0.000 1.050 236 K CA 0.960 57.164 56.287 -0.137 0.000 0.935 236 K CB 0.232 32.634 32.500 -0.165 0.000 0.715 236 K HN 0.164 nan 8.250 nan 0.000 0.439 237 L N -0.399 120.638 121.223 -0.310 0.000 2.409 237 L HA 0.450 4.530 4.340 -0.433 0.000 0.262 237 L C -0.952 175.836 176.870 -0.137 0.000 0.992 237 L CA -1.235 53.359 54.840 -0.410 0.000 0.817 237 L CB 1.957 43.398 42.059 -1.031 0.000 1.350 237 L HN -0.085 nan 8.230 nan 0.000 0.411 238 A N 2.352 125.167 122.820 -0.008 0.000 2.409 238 A HA 0.647 4.707 4.320 -0.433 0.000 0.262 238 A C -2.400 175.439 177.584 0.424 0.000 1.113 238 A CA -1.083 51.049 52.037 0.159 0.000 0.790 238 A CB -0.344 18.712 19.000 0.093 0.000 1.046 238 A HN 0.398 nan 8.150 nan 0.000 0.496 239 P HA 0.152 nan 4.420 nan 0.000 0.272 239 P C 0.749 178.090 177.300 0.068 0.000 1.230 239 P CA -0.134 63.077 63.100 0.185 0.000 0.788 239 P CB 0.732 32.385 31.700 -0.079 0.000 0.949 240 S N -0.047 115.597 115.700 -0.095 0.000 2.423 240 S HA -0.038 4.172 4.470 -0.433 0.000 0.231 240 S C 0.472 175.143 174.600 0.118 0.000 1.014 240 S CA 1.196 59.407 58.200 0.018 0.000 0.965 240 S CB -0.721 62.478 63.200 -0.002 0.000 0.785 240 S HN 0.646 nan 8.310 nan 0.000 0.495 241 Y N -1.712 118.581 120.300 -0.011 0.000 2.689 241 Y HA 0.787 5.078 4.550 -0.432 0.000 0.333 241 Y C -0.820 175.088 175.900 0.014 0.000 1.190 241 Y CA -2.119 55.980 58.100 -0.001 0.000 1.063 241 Y CB 0.601 39.050 38.460 -0.019 0.000 1.294 241 Y HN -0.150 nan 8.280 nan 0.000 0.466 242 A N 2.768 125.719 122.820 0.218 0.000 2.457 242 A HA 0.466 4.526 4.320 -0.433 0.000 0.298 242 A C -0.536 177.108 177.584 0.101 0.000 1.288 242 A CA -0.456 51.641 52.037 0.098 0.000 0.956 242 A CB -1.171 17.895 19.000 0.110 0.000 1.135 242 A HN 0.682 nan 8.150 nan 0.000 0.535 243 L N 2.272 123.444 121.223 -0.085 0.000 2.416 243 L HA 0.225 4.306 4.340 -0.433 0.000 0.272 243 L C 0.812 177.693 176.870 0.019 0.000 1.161 243 L CA 0.113 54.919 54.840 -0.058 0.000 0.845 243 L CB 0.695 42.665 42.059 -0.149 0.000 1.119 243 L HN 0.656 nan 8.230 nan 0.000 0.464 244 K N 5.787 126.215 120.400 0.047 0.000 2.367 244 K HA 0.371 4.431 4.320 -0.433 0.000 0.263 244 K C -2.405 174.219 176.600 0.040 0.000 1.000 244 K CA -1.882 54.433 56.287 0.047 0.000 0.891 244 K CB 1.378 33.913 32.500 0.059 0.000 1.117 244 K HN 0.212 nan 8.250 nan 0.000 0.443 245 P HA -0.038 nan 4.420 nan 0.000 0.265 245 P C -0.545 176.813 177.300 0.097 0.000 1.193 245 P CA 0.150 63.288 63.100 0.064 0.000 0.765 245 P CB 1.293 33.031 31.700 0.063 0.000 0.823 246 A N 3.932 126.846 122.820 0.156 0.000 2.535 246 A HA 0.321 4.381 4.320 -0.433 0.000 0.273 246 A C 0.288 178.014 177.584 0.237 0.000 1.267 246 A CA -0.163 51.990 52.037 0.194 0.000 0.940 246 A CB -0.350 18.781 19.000 0.218 0.000 1.101 246 A HN 0.577 nan 8.150 nan 0.000 0.521 247 L N -0.109 121.224 121.223 0.185 0.000 2.436 247 L HA 0.704 4.784 4.340 -0.433 0.000 0.268 247 L C -1.274 175.626 176.870 0.049 0.000 0.974 247 L CA -0.753 54.133 54.840 0.077 0.000 0.826 247 L CB 1.801 43.837 42.059 -0.038 0.000 1.291 247 L HN 0.265 nan 8.230 nan 0.000 0.406 248 R N 4.322 124.831 120.500 0.015 0.000 2.575 248 R HA 0.572 4.652 4.340 -0.433 0.000 0.293 248 R C -1.660 174.620 176.300 -0.033 0.000 0.983 248 R CA -0.847 55.267 56.100 0.024 0.000 0.887 248 R CB 2.445 32.774 30.300 0.049 0.000 1.184 248 R HN 0.396 nan 8.270 nan 0.000 0.445 249 L N 1.407 122.572 121.223 -0.096 0.000 2.307 249 L HA 0.567 4.648 4.340 -0.433 0.000 0.284 249 L C -0.759 176.016 176.870 -0.158 0.000 1.023 249 L CA 0.310 55.010 54.840 -0.232 0.000 0.810 249 L CB 2.037 43.855 42.059 -0.401 0.000 1.231 249 L HN 0.573 nan 8.230 nan 0.000 0.423 250 T N 3.200 117.667 114.554 -0.145 0.000 2.900 250 T HA 0.764 4.854 4.350 -0.433 0.000 0.295 250 T C -1.059 173.557 174.700 -0.141 0.000 1.044 250 T CA -0.266 61.783 62.100 -0.086 0.000 0.995 250 T CB 1.572 70.509 68.868 0.115 0.000 1.072 250 T HN 0.790 nan 8.240 nan 0.000 0.473 251 S N 1.316 116.937 115.700 -0.133 0.000 2.800 251 S HA 0.765 4.975 4.470 -0.433 0.000 0.293 251 S C -2.116 172.430 174.600 -0.090 0.000 1.209 251 S CA -0.702 57.420 58.200 -0.131 0.000 0.884 251 S CB 1.315 64.400 63.200 -0.191 0.000 1.244 251 S HN 0.872 nan 8.310 nan 0.000 0.540 252 E N 0.550 120.705 120.200 -0.076 0.000 2.390 252 E HA 0.437 4.527 4.350 -0.433 0.000 0.280 252 E C -1.403 175.177 176.600 -0.033 0.000 0.992 252 E CA -0.949 55.422 56.400 -0.049 0.000 0.790 252 E CB 0.629 30.309 29.700 -0.033 0.000 1.248 252 E HN 0.490 nan 8.360 nan 0.000 0.447 253 L N 2.678 123.888 121.223 -0.021 0.000 2.615 253 L HA 0.039 4.119 4.340 -0.433 0.000 0.271 253 L C 0.734 177.617 176.870 0.021 0.000 1.183 253 L CA 0.093 54.934 54.840 0.003 0.000 0.933 253 L CB -0.342 41.719 42.059 0.003 0.000 1.199 253 L HN 0.635 nan 8.230 nan 0.000 0.487 254 I N -0.766 119.831 120.570 0.044 0.000 3.976 254 I HA 0.303 4.213 4.170 -0.433 0.000 0.337 254 I C 0.167 176.375 176.117 0.153 0.000 1.359 254 I CA 0.113 61.452 61.300 0.065 0.000 1.098 254 I CB -0.021 38.003 38.000 0.039 0.000 1.027 254 I HN 0.525 nan 8.210 nan 0.000 0.394 255 H N -0.721 118.354 119.070 0.008 0.000 3.140 255 H HA 0.750 5.046 4.556 -0.434 0.000 0.336 255 H C -1.897 173.454 175.328 0.038 0.000 1.142 255 H CA -0.664 55.396 56.048 0.020 0.000 1.308 255 H CB 1.840 31.609 29.762 0.011 0.000 1.970 255 H HN -0.118 nan 8.280 nan 0.000 0.521 256 V N 4.991 124.729 119.914 -0.292 0.000 2.841 256 V HA 0.580 4.440 4.120 -0.433 0.000 0.310 256 V C -0.777 175.225 176.094 -0.154 0.000 1.090 256 V CA -0.605 61.637 62.300 -0.096 0.000 0.930 256 V CB 1.972 33.805 31.823 0.017 0.000 1.014 256 V HN 0.932 nan 8.190 nan 0.000 0.425 257 K N 3.137 123.550 120.400 0.021 0.000 2.499 257 K HA 0.773 4.833 4.320 -0.433 0.000 0.284 257 K C -1.261 175.253 176.600 -0.143 0.000 1.039 257 K CA -1.227 55.039 56.287 -0.036 0.000 0.873 257 K CB 2.355 34.826 32.500 -0.049 0.000 1.545 257 K HN 0.489 nan 8.250 nan 0.000 0.402 258 R N 1.229 121.516 120.500 -0.356 0.000 2.538 258 R HA 0.464 4.544 4.340 -0.433 0.000 0.292 258 R C -1.538 174.560 176.300 -0.337 0.000 1.008 258 R CA -0.683 55.047 56.100 -0.617 0.000 0.896 258 R CB 1.293 30.860 30.300 -1.222 0.000 1.187 258 R HN 0.678 nan 8.270 nan 0.000 0.440 259 L N 3.328 124.404 121.223 -0.245 0.000 2.334 259 L HA 0.692 4.772 4.340 -0.433 0.000 0.273 259 L C 0.518 177.303 176.870 -0.141 0.000 1.013 259 L CA -0.963 53.793 54.840 -0.141 0.000 0.816 259 L CB 1.849 43.870 42.059 -0.064 0.000 1.278 259 L HN 0.804 nan 8.230 nan 0.000 0.431 260 A N 1.661 124.418 122.820 -0.106 0.000 2.336 260 A HA 0.769 4.829 4.320 -0.433 0.000 0.278 260 A C 0.290 177.833 177.584 -0.067 0.000 1.371 260 A CA 0.120 52.103 52.037 -0.089 0.000 0.842 260 A CB 0.161 19.119 19.000 -0.071 0.000 1.363 260 A HN 0.787 nan 8.150 nan 0.000 0.517 261 A N -2.129 120.657 122.820 -0.057 0.000 2.346 261 A HA 0.486 4.547 4.320 -0.433 0.000 0.252 261 A C 1.408 178.958 177.584 -0.056 0.000 1.089 261 A CA 0.472 52.477 52.037 -0.055 0.000 0.797 261 A CB -1.006 17.966 19.000 -0.046 0.000 1.047 261 A HN 2.686 nan 8.150 nan 0.000 0.494 262 G N -0.391 108.368 108.800 -0.068 0.000 2.341 262 G HA2 -0.148 3.552 3.960 -0.433 0.000 0.292 262 G HA3 -0.148 3.552 3.960 -0.433 0.000 0.292 262 G C -0.092 174.774 174.900 -0.057 0.000 1.021 262 G CA 0.910 45.971 45.100 -0.065 0.000 0.905 262 G HN 0.990 nan 8.290 nan 0.000 0.508 263 E N -0.181 119.983 120.200 -0.060 0.000 2.171 263 E HA 0.636 4.726 4.350 -0.433 0.000 0.271 263 E C 0.770 177.353 176.600 -0.028 0.000 0.916 263 E CA 0.266 56.644 56.400 -0.037 0.000 0.774 263 E CB 1.021 30.704 29.700 -0.029 0.000 1.128 263 E HN 0.504 nan 8.360 nan 0.000 0.403 264 G N 3.231 112.025 108.800 -0.010 0.000 2.476 264 G HA2 0.565 4.265 3.960 -0.433 0.000 0.286 264 G HA3 0.565 4.265 3.960 -0.433 0.000 0.286 264 G C -0.822 174.107 174.900 0.048 0.000 1.177 264 G CA -0.357 44.750 45.100 0.013 0.000 0.870 264 G HN 0.491 nan 8.290 nan 0.000 0.528 265 I N 0.154 120.782 120.570 0.096 0.000 2.692 265 I HA 0.641 4.552 4.170 -0.433 0.000 0.293 265 I C 0.085 176.234 176.117 0.053 0.000 1.200 265 I CA 0.585 61.933 61.300 0.080 0.000 1.036 265 I CB 1.208 39.291 38.000 0.137 0.000 1.258 265 I HN 1.676 nan 8.210 nan 0.000 0.421 266 G N 5.662 114.434 108.800 -0.047 0.000 2.712 266 G HA2 -0.194 3.506 3.960 -0.433 0.000 0.686 266 G HA3 -0.194 3.506 3.960 -0.433 0.000 0.686 266 G C -1.110 173.741 174.900 -0.081 0.000 1.321 266 G CA -0.707 44.337 45.100 -0.094 0.000 0.813 266 G HN 0.768 nan 8.290 nan 0.000 0.599 267 Y N 0.855 121.188 120.300 0.055 0.000 2.811 267 Y HA 0.266 4.554 4.550 -0.436 0.000 0.334 267 Y C 2.070 177.995 175.900 0.042 0.000 1.247 267 Y CA 2.031 60.159 58.100 0.047 0.000 1.526 267 Y CB 0.675 39.167 38.460 0.055 0.000 1.284 267 Y HN 2.159 nan 8.280 nan 0.000 0.586 268 G N 1.635 110.564 108.800 0.214 0.000 2.234 268 G HA2 -0.399 3.301 3.960 -0.433 0.000 0.260 268 G HA3 -0.399 3.301 3.960 -0.433 0.000 0.260 268 G C 0.514 175.466 174.900 0.085 0.000 0.987 268 G CA 0.449 45.624 45.100 0.125 0.000 0.625 268 G HN 0.883 nan 8.290 nan 0.000 0.532 269 E N -0.390 119.858 120.200 0.081 0.000 2.416 269 E HA -0.272 3.818 4.350 -0.433 0.000 0.249 269 E C 1.277 177.918 176.600 0.068 0.000 1.124 269 E CA 1.611 58.048 56.400 0.061 0.000 0.732 269 E CB -1.600 28.122 29.700 0.038 0.000 1.286 269 E HN 1.271 nan 8.360 nan 0.000 0.394 270 T N -1.814 112.797 114.554 0.095 0.000 3.118 270 T HA -0.028 4.062 4.350 -0.433 0.000 0.260 270 T C 0.249 175.039 174.700 0.151 0.000 1.139 270 T CA 0.808 62.968 62.100 0.099 0.000 1.085 270 T CB -0.070 68.855 68.868 0.095 0.000 0.934 270 T HN 0.369 nan 8.240 nan 0.000 0.518 271 Y N 0.653 120.963 120.300 0.016 0.000 2.406 271 Y HA 0.576 4.867 4.550 -0.433 0.000 0.340 271 Y C -1.652 174.253 175.900 0.007 0.000 0.975 271 Y CA -1.655 56.453 58.100 0.014 0.000 1.056 271 Y CB 2.034 40.505 38.460 0.019 0.000 1.210 271 Y HN -0.086 nan 8.280 nan 0.000 0.448 272 V N 5.177 124.759 119.914 -0.554 0.000 2.482 272 V HA 0.246 4.106 4.120 -0.433 0.000 0.295 272 V C -0.353 175.399 176.094 -0.570 0.000 1.026 272 V CA -0.850 61.219 62.300 -0.385 0.000 0.856 272 V CB 1.754 33.459 31.823 -0.197 0.000 1.001 272 V HN 0.903 nan 8.190 nan 0.000 0.424 273 T N 1.140 115.462 114.554 -0.386 0.000 2.891 273 T HA 0.011 4.102 4.350 -0.433 0.000 0.296 273 T C 0.884 175.475 174.700 -0.182 0.000 1.025 273 T CA 0.123 62.080 62.100 -0.238 0.000 1.149 273 T CB 0.885 69.716 68.868 -0.061 0.000 1.007 273 T HN 0.689 nan 8.240 nan 0.000 0.528 274 E N 1.921 122.040 120.200 -0.136 0.000 2.122 274 E HA 0.213 4.303 4.350 -0.433 0.000 0.190 274 E C 1.049 177.621 176.600 -0.047 0.000 0.977 274 E CA 1.065 57.415 56.400 -0.083 0.000 0.820 274 E CB 0.145 29.817 29.700 -0.048 0.000 0.770 274 E HN 0.910 nan 8.360 nan 0.000 0.462 275 A N 0.450 123.252 122.820 -0.029 0.000 2.583 275 A HA 0.406 4.466 4.320 -0.433 0.000 0.299 275 A C -1.033 176.535 177.584 -0.027 0.000 1.258 275 A CA -0.658 51.366 52.037 -0.021 0.000 0.682 275 A CB 0.641 19.640 19.000 -0.002 0.000 1.332 275 A HN -0.072 nan 8.150 nan 0.000 0.485 276 E N 0.821 120.999 120.200 -0.037 0.000 2.384 276 E HA 0.375 4.465 4.350 -0.433 0.000 0.266 276 E C -0.815 175.748 176.600 -0.062 0.000 1.012 276 E CA 0.442 56.791 56.400 -0.084 0.000 0.901 276 E CB 0.439 30.074 29.700 -0.108 0.000 0.967 276 E HN 0.458 nan 8.360 nan 0.000 0.435 277 E N 2.060 122.188 120.200 -0.120 0.000 2.366 277 E HA 0.233 4.323 4.350 -0.433 0.000 0.278 277 E C -1.338 175.175 176.600 -0.145 0.000 0.923 277 E CA -0.727 55.656 56.400 -0.028 0.000 0.761 277 E CB 1.147 30.894 29.700 0.077 0.000 1.231 277 E HN 0.345 nan 8.360 nan 0.000 0.443 278 W N 2.701 124.016 121.300 0.025 0.000 2.316 278 W HA 0.355 4.754 4.660 -0.435 0.000 0.308 278 W C -0.476 176.050 176.519 0.011 0.000 1.106 278 W CA -0.421 56.930 57.345 0.010 0.000 1.262 278 W CB 0.630 30.088 29.460 -0.003 0.000 1.233 278 W HN 0.219 nan 8.180 nan 0.000 0.447 279 I N 3.713 124.380 120.570 0.162 0.000 2.377 279 I HA 0.507 4.417 4.170 -0.433 0.000 0.293 279 I C 0.730 176.917 176.117 0.117 0.000 0.987 279 I CA -0.765 60.603 61.300 0.113 0.000 1.185 279 I CB 0.753 38.797 38.000 0.072 0.000 1.341 279 I HN 0.501 nan 8.210 nan 0.000 0.455 280 G N 3.942 112.797 108.800 0.092 0.000 2.441 280 G HA2 0.657 4.357 3.960 -0.433 0.000 0.334 280 G HA3 0.657 4.357 3.960 -0.433 0.000 0.334 280 G C -0.891 174.051 174.900 0.070 0.000 1.161 280 G CA -0.273 44.875 45.100 0.080 0.000 0.935 280 G HN 0.489 nan 8.290 nan 0.000 0.488 281 T N 0.542 115.146 114.554 0.083 0.000 2.809 281 T HA 0.486 4.576 4.350 -0.433 0.000 0.284 281 T C -0.290 174.426 174.700 0.026 0.000 0.992 281 T CA -0.277 61.857 62.100 0.057 0.000 0.957 281 T CB 1.595 70.507 68.868 0.074 0.000 0.942 281 T HN 0.351 nan 8.240 nan 0.000 0.439 282 V N 5.699 125.608 119.914 -0.008 0.000 2.435 282 V HA 0.432 4.292 4.120 -0.433 0.000 0.290 282 V C -2.007 174.053 176.094 -0.057 0.000 1.030 282 V CA -2.335 59.938 62.300 -0.045 0.000 0.881 282 V CB 1.643 33.413 31.823 -0.088 0.000 0.983 282 V HN 0.672 nan 8.190 nan 0.000 0.445 283 P HA 0.378 nan 4.420 nan 0.000 0.231 283 P C -0.658 176.587 177.300 -0.092 0.000 1.811 283 P CA 0.295 63.357 63.100 -0.064 0.000 1.051 283 P CB 0.436 32.106 31.700 -0.050 0.000 1.951 284 I N 0.790 121.301 120.570 -0.098 0.000 2.685 284 I HA 0.667 4.577 4.170 -0.433 0.000 0.289 284 I C -1.000 175.109 176.117 -0.013 0.000 1.292 284 I CA -0.489 60.746 61.300 -0.107 0.000 1.050 284 I CB 2.125 39.972 38.000 -0.255 0.000 1.301 284 I HN 0.239 nan 8.210 nan 0.000 0.425 285 G N 4.127 112.955 108.800 0.045 0.000 2.921 285 G HA2 0.256 3.956 3.960 -0.433 0.000 0.291 285 G HA3 0.256 3.956 3.960 -0.433 0.000 0.291 285 G C -0.365 174.644 174.900 0.182 0.000 1.370 285 G CA -0.204 44.952 45.100 0.094 0.000 0.847 285 G HN 0.707 nan 8.290 nan 0.000 0.532 286 Y N -1.280 119.127 120.300 0.178 0.000 2.483 286 Y HA 0.262 4.563 4.550 -0.416 0.000 0.291 286 Y C 2.273 178.234 175.900 0.103 0.000 1.143 286 Y CA 1.019 59.197 58.100 0.130 0.000 1.289 286 Y CB -0.665 37.840 38.460 0.076 0.000 0.983 286 Y HN 0.342 nan 8.280 nan 0.000 0.556 287 A N 0.214 123.067 122.820 0.055 0.000 2.206 287 A HA -0.021 4.039 4.320 -0.433 0.000 0.211 287 A C 1.412 179.052 177.584 0.092 0.000 1.158 287 A CA 1.056 53.142 52.037 0.083 0.000 0.761 287 A CB -0.398 18.573 19.000 -0.049 0.000 0.801 287 A HN 0.548 nan 8.150 nan 0.000 0.473 288 D N -1.820 118.657 120.400 0.128 0.000 2.407 288 D HA 0.254 4.634 4.640 -0.433 0.000 0.208 288 D C 1.315 177.773 176.300 0.264 0.000 1.083 288 D CA 1.032 55.116 54.000 0.139 0.000 0.844 288 D CB 0.796 41.650 40.800 0.090 0.000 0.967 288 D HN 0.528 nan 8.370 nan 0.000 0.506 289 G N 0.779 109.750 108.800 0.285 0.000 2.253 289 G HA2 -0.208 3.493 3.960 -0.433 0.000 0.209 289 G HA3 -0.208 3.493 3.960 -0.433 0.000 0.209 289 G C 0.038 175.129 174.900 0.317 0.000 0.997 289 G CA -0.376 44.891 45.100 0.278 0.000 0.640 289 G HN 0.312 nan 8.290 nan 0.000 0.496 290 W N 4.523 125.942 121.300 0.197 0.000 1.564 290 W HA 0.503 4.931 4.660 -0.386 0.000 0.480 290 W C 0.500 177.110 176.519 0.152 0.000 0.699 290 W CA -0.345 57.097 57.345 0.162 0.000 1.985 290 W CB -0.535 28.995 29.460 0.117 0.000 1.738 290 W HN 0.093 nan 8.180 nan 0.000 0.218 291 L N 4.115 125.295 121.223 -0.071 0.000 2.529 291 L HA -0.101 3.980 4.340 -0.433 0.000 0.287 291 L C 1.912 178.746 176.870 -0.059 0.000 1.241 291 L CA 0.374 55.195 54.840 -0.032 0.000 0.857 291 L CB 0.232 42.241 42.059 -0.083 0.000 1.113 291 L HN 0.338 nan 8.230 nan 0.000 0.504 292 R N 0.701 121.209 120.500 0.013 0.000 2.226 292 R HA -0.206 3.875 4.340 -0.433 0.000 0.246 292 R C 1.378 177.591 176.300 -0.143 0.000 1.161 292 R CA 1.411 57.492 56.100 -0.032 0.000 0.997 292 R CB -0.337 29.888 30.300 -0.125 0.000 0.870 292 R HN 0.576 nan 8.270 nan 0.000 0.465 293 H N -0.384 118.613 119.070 -0.121 0.000 2.547 293 H HA 0.108 4.605 4.556 -0.099 0.000 0.266 293 H C 1.378 176.615 175.328 -0.150 0.000 0.988 293 H CA 0.393 56.371 56.048 -0.116 0.000 1.147 293 H CB 0.217 29.904 29.762 -0.124 0.000 1.365 293 H HN 0.069 nan 8.280 nan 0.000 0.589 294 L N 0.491 121.611 121.223 -0.171 0.000 2.610 294 L HA -0.030 4.050 4.340 -0.433 0.000 0.232 294 L C 0.940 177.805 176.870 -0.009 0.000 1.149 294 L CA 0.200 54.878 54.840 -0.271 0.000 0.872 294 L CB -0.140 41.478 42.059 -0.734 0.000 0.992 294 L HN 0.351 nan 8.230 nan 0.000 0.447 295 Q N 0.476 120.282 119.800 0.010 0.000 2.255 295 Q HA 0.202 4.282 4.340 -0.433 0.000 0.280 295 Q C 0.931 176.983 176.000 0.086 0.000 1.068 295 Q CA 0.956 56.796 55.803 0.062 0.000 0.911 295 Q CB 0.495 29.243 28.738 0.016 0.000 1.157 295 Q HN 0.341 nan 8.270 nan 0.000 0.380 296 G N 3.618 112.489 108.800 0.117 0.000 2.284 296 G HA2 -0.270 3.430 3.960 -0.433 0.000 0.201 296 G HA3 -0.270 3.430 3.960 -0.433 0.000 0.201 296 G C -0.344 174.659 174.900 0.172 0.000 0.998 296 G CA -0.198 44.970 45.100 0.113 0.000 0.651 296 G HN 0.615 nan 8.290 nan 0.000 0.489 297 F N 3.531 123.512 119.950 0.052 0.000 2.450 297 F HA 0.569 4.850 4.527 -0.411 0.000 0.339 297 F C 1.144 177.008 175.800 0.106 0.000 1.146 297 F CA 0.670 58.718 58.000 0.080 0.000 1.267 297 F CB 1.188 40.245 39.000 0.095 0.000 1.178 297 F HN 0.239 nan 8.300 nan 0.000 0.585 298 T N 3.451 117.761 114.554 -0.406 0.000 2.824 298 T HA 0.674 4.764 4.350 -0.433 0.000 0.280 298 T C -0.465 174.109 174.700 -0.211 0.000 0.995 298 T CA -0.596 61.367 62.100 -0.228 0.000 1.009 298 T CB 1.081 69.819 68.868 -0.216 0.000 0.955 298 T HN 0.658 nan 8.240 nan 0.000 0.452 299 V N 0.950 120.858 119.914 -0.009 0.000 3.103 299 V HA 0.763 4.624 4.120 -0.433 0.000 0.318 299 V C -0.542 175.544 176.094 -0.014 0.000 1.114 299 V CA -1.560 60.763 62.300 0.038 0.000 1.020 299 V CB 1.268 33.137 31.823 0.076 0.000 1.085 299 V HN 0.950 nan 8.190 nan 0.000 0.446 300 L N 1.698 122.913 121.223 -0.013 0.000 2.295 300 L HA 0.769 4.849 4.340 -0.433 0.000 0.285 300 L C -0.857 175.995 176.870 -0.030 0.000 1.035 300 L CA -0.664 54.162 54.840 -0.024 0.000 0.806 300 L CB 1.648 43.695 42.059 -0.020 0.000 1.214 300 L HN 0.495 nan 8.230 nan 0.000 0.426 301 V N 2.932 122.828 119.914 -0.031 0.000 2.524 301 V HA 0.292 4.152 4.120 -0.433 0.000 0.297 301 V C -0.276 175.795 176.094 -0.038 0.000 1.035 301 V CA -0.804 61.475 62.300 -0.035 0.000 0.867 301 V CB 1.540 33.343 31.823 -0.032 0.000 1.004 301 V HN 0.882 nan 8.190 nan 0.000 0.426 302 N N 3.893 122.569 118.700 -0.039 0.000 2.727 302 N HA -0.222 4.258 4.740 -0.433 0.000 0.249 302 N C 1.273 176.762 175.510 -0.036 0.000 1.048 302 N CA 1.613 54.639 53.050 -0.040 0.000 0.714 302 N CB -1.002 37.457 38.487 -0.047 0.000 0.959 302 N HN 1.612 nan 8.380 nan 0.000 0.544 303 G N -1.964 106.817 108.800 -0.032 0.000 2.245 303 G HA2 -0.403 3.297 3.960 -0.433 0.000 0.264 303 G HA3 -0.403 3.297 3.960 -0.433 0.000 0.264 303 G C 0.328 175.211 174.900 -0.028 0.000 0.985 303 G CA 1.254 46.337 45.100 -0.028 0.000 0.625 303 G HN 0.514 nan 8.290 nan 0.000 0.536 304 K N 0.615 120.997 120.400 -0.030 0.000 2.098 304 K HA 0.678 4.738 4.320 -0.433 0.000 0.261 304 K C 0.726 177.308 176.600 -0.029 0.000 0.987 304 K CA -0.469 55.801 56.287 -0.028 0.000 0.916 304 K CB 0.565 33.047 32.500 -0.030 0.000 1.039 304 K HN 0.313 nan 8.250 nan 0.000 0.455 305 R N 1.252 121.733 120.500 -0.031 0.000 2.312 305 R HA 0.439 4.519 4.340 -0.433 0.000 0.311 305 R C -0.831 175.451 176.300 -0.031 0.000 1.004 305 R CA -0.637 55.438 56.100 -0.042 0.000 0.902 305 R CB 0.714 30.979 30.300 -0.059 0.000 1.073 305 R HN 0.539 nan 8.270 nan 0.000 0.457 306 C N 1.682 120.966 119.300 -0.027 0.000 2.408 306 C HA 0.320 4.520 4.460 -0.433 0.000 0.321 306 C C 0.296 175.283 174.990 -0.004 0.000 1.245 306 C CA -0.950 58.062 59.018 -0.009 0.000 1.523 306 C CB 1.233 28.974 27.740 0.002 0.000 2.178 306 C HN 0.767 nan 8.230 nan 0.000 0.488 307 E N 1.767 121.964 120.200 -0.006 0.000 2.313 307 E HA 0.351 4.441 4.350 -0.433 0.000 0.276 307 E C -0.734 175.862 176.600 -0.006 0.000 1.031 307 E CA -0.288 56.109 56.400 -0.004 0.000 0.857 307 E CB 0.618 30.306 29.700 -0.019 0.000 1.040 307 E HN 0.606 nan 8.360 nan 0.000 0.408 308 I N 5.923 126.524 120.570 0.051 0.000 2.347 308 I HA 0.055 3.965 4.170 -0.433 0.000 0.294 308 I C -0.065 176.018 176.117 -0.057 0.000 1.090 308 I CA -0.515 60.820 61.300 0.058 0.000 1.314 308 I CB 0.346 38.465 38.000 0.199 0.000 1.423 308 I HN 0.281 nan 8.210 nan 0.000 0.503 309 V N 3.528 123.326 119.914 -0.192 0.000 2.612 309 V HA 0.981 4.841 4.120 -0.433 0.000 0.301 309 V C 0.590 176.535 176.094 -0.248 0.000 1.046 309 V CA -0.340 61.686 62.300 -0.457 0.000 0.946 309 V CB 0.815 31.958 31.823 -1.133 0.000 1.003 309 V HN 1.012 nan 8.190 nan 0.000 0.459 310 G N 2.656 111.375 108.800 -0.135 0.000 2.828 310 G HA2 -0.144 3.556 3.960 -0.433 0.000 0.463 310 G HA3 -0.144 3.556 3.960 -0.433 0.000 0.463 310 G C -0.333 174.595 174.900 0.047 0.000 1.394 310 G CA -0.590 44.534 45.100 0.040 0.000 0.862 310 G HN 0.976 nan 8.290 nan 0.000 0.540 311 R N -0.426 120.122 120.500 0.080 0.000 2.401 311 R HA 0.337 4.417 4.340 -0.433 0.000 0.299 311 R C 0.888 177.276 176.300 0.146 0.000 1.064 311 R CA -0.394 55.774 56.100 0.115 0.000 1.000 311 R CB 0.782 31.188 30.300 0.178 0.000 0.973 311 R HN 0.533 nan 8.270 nan 0.000 0.438 312 V N 3.737 123.750 119.914 0.166 0.000 2.901 312 V HA -0.069 3.791 4.120 -0.433 0.000 0.307 312 V C 0.936 177.215 176.094 0.308 0.000 1.084 312 V CA 0.162 62.596 62.300 0.224 0.000 1.184 312 V CB 0.537 32.515 31.823 0.258 0.000 0.941 312 V HN 0.806 nan 8.190 nan 0.000 0.493 313 C N 4.148 123.574 119.300 0.211 0.000 2.423 313 C HA 0.351 4.551 4.460 -0.433 0.000 0.378 313 C C 1.802 176.588 174.990 -0.341 0.000 1.244 313 C CA -0.536 58.574 59.018 0.154 0.000 1.978 313 C CB 1.455 29.264 27.740 0.116 0.000 2.252 313 C HN 1.032 nan 8.230 nan 0.000 0.526 314 M N 0.991 120.190 119.600 -0.668 0.000 2.080 314 M HA -0.153 4.067 4.480 -0.433 0.000 0.260 314 M C 0.771 176.774 176.300 -0.496 0.000 1.068 314 M CA 2.045 56.656 55.300 -1.148 0.000 1.109 314 M CB -0.100 32.173 32.600 -0.545 0.000 1.342 314 M HN 0.697 nan 8.290 nan 0.000 0.405 315 D N -0.186 120.075 120.400 -0.232 0.000 2.469 315 D HA 0.110 4.490 4.640 -0.433 0.000 0.215 315 D C -0.084 176.172 176.300 -0.074 0.000 1.154 315 D CA 0.158 54.084 54.000 -0.123 0.000 0.832 315 D CB 0.633 41.383 40.800 -0.084 0.000 1.008 315 D HN 0.509 nan 8.370 nan 0.000 0.506 316 Q N 0.231 119.998 119.800 -0.054 0.000 2.738 316 Q HA 0.484 4.564 4.340 -0.433 0.000 0.301 316 Q C -0.992 175.021 176.000 0.022 0.000 0.901 316 Q CA -0.850 54.939 55.803 -0.023 0.000 0.756 316 Q CB 1.979 30.698 28.738 -0.033 0.000 1.463 316 Q HN 0.131 nan 8.270 nan 0.000 0.432 317 C N -1.155 118.161 119.300 0.027 0.000 3.171 317 C HA 0.845 5.045 4.460 -0.433 0.000 0.336 317 C C -0.908 174.102 174.990 0.034 0.000 1.198 317 C CA -0.841 58.215 59.018 0.063 0.000 1.319 317 C CB 0.685 28.517 27.740 0.153 0.000 1.682 317 C HN 0.846 nan 8.230 nan 0.000 0.497 318 M N 3.467 123.082 119.600 0.025 0.000 2.238 318 M HA 0.717 4.937 4.480 -0.433 0.000 0.350 318 M C -0.056 176.240 176.300 -0.006 0.000 1.138 318 M CA -0.387 54.918 55.300 0.007 0.000 1.040 318 M CB 1.163 33.758 32.600 -0.009 0.000 1.639 318 M HN 0.808 nan 8.290 nan 0.000 0.451 319 I N -0.864 119.709 120.570 0.005 0.000 2.846 319 I HA 0.717 4.627 4.170 -0.433 0.000 0.307 319 I C -0.663 175.456 176.117 0.003 0.000 1.053 319 I CA -1.066 60.233 61.300 -0.001 0.000 1.050 319 I CB 2.046 40.059 38.000 0.021 0.000 1.239 319 I HN 0.652 nan 8.210 nan 0.000 0.439 320 R N 4.493 124.991 120.500 -0.004 0.000 2.255 320 R HA 0.627 4.707 4.340 -0.433 0.000 0.326 320 R C -1.569 174.766 176.300 0.058 0.000 0.986 320 R CA -0.615 55.507 56.100 0.036 0.000 0.847 320 R CB 1.062 31.376 30.300 0.023 0.000 1.111 320 R HN 0.759 nan 8.270 nan 0.000 0.452 321 L N 3.360 124.645 121.223 0.102 0.000 2.334 321 L HA 0.423 4.503 4.340 -0.433 0.000 0.275 321 L C 1.180 178.109 176.870 0.098 0.000 1.036 321 L CA -0.516 54.370 54.840 0.076 0.000 0.807 321 L CB 1.796 43.896 42.059 0.068 0.000 1.231 321 L HN 0.773 nan 8.230 nan 0.000 0.438 322 A N 1.864 124.705 122.820 0.035 0.000 2.119 322 A HA 0.046 4.106 4.320 -0.433 0.000 0.216 322 A C 0.545 178.123 177.584 -0.010 0.000 1.152 322 A CA 0.702 52.763 52.037 0.040 0.000 0.708 322 A CB -0.212 18.793 19.000 0.009 0.000 0.805 322 A HN 0.834 nan 8.150 nan 0.000 0.460 323 E N -0.925 119.187 120.200 -0.146 0.000 2.449 323 E HA 0.413 4.503 4.350 -0.433 0.000 0.278 323 E C -1.148 174.972 176.600 -0.801 0.000 0.992 323 E CA -1.036 55.110 56.400 -0.424 0.000 0.807 323 E CB 0.380 29.911 29.700 -0.282 0.000 1.350 323 E HN -0.016 nan 8.360 nan 0.000 0.462 324 E N 1.551 120.942 120.200 -1.348 0.000 2.161 324 E HA 0.190 4.280 4.350 -0.433 0.000 0.263 324 E C -0.587 175.625 176.600 -0.647 0.000 1.185 324 E CA -0.317 55.146 56.400 -1.562 0.000 0.938 324 E CB 0.357 29.023 29.700 -1.724 0.000 1.023 324 E HN 0.519 nan 8.360 nan 0.000 0.433 325 V N 2.614 122.290 119.914 -0.396 0.000 3.046 325 V HA 0.800 4.660 4.120 -0.433 0.000 0.316 325 V C -2.364 173.655 176.094 -0.125 0.000 1.104 325 V CA -2.067 60.109 62.300 -0.208 0.000 1.006 325 V CB 1.691 33.430 31.823 -0.141 0.000 1.058 325 V HN 0.670 nan 8.190 nan 0.000 0.440 326 P HA 0.409 nan 4.420 nan 0.000 0.297 326 P C -0.456 176.823 177.300 -0.035 0.000 1.307 326 P CA -0.530 62.540 63.100 -0.051 0.000 0.773 326 P CB 1.310 32.983 31.700 -0.045 0.000 1.265 327 V N -0.527 119.374 119.914 -0.022 0.000 2.775 327 V HA 0.415 4.275 4.120 -0.433 0.000 0.299 327 V C 1.579 177.667 176.094 -0.009 0.000 1.062 327 V CA 1.713 64.008 62.300 -0.008 0.000 1.063 327 V CB -0.107 31.719 31.823 0.005 0.000 0.994 327 V HN 1.096 nan 8.190 nan 0.000 0.483 328 G N 4.376 113.173 108.800 -0.006 0.000 2.259 328 G HA2 -0.121 3.579 3.960 -0.433 0.000 0.217 328 G HA3 -0.121 3.579 3.960 -0.433 0.000 0.217 328 G C -1.574 173.315 174.900 -0.018 0.000 1.001 328 G CA -0.150 44.944 45.100 -0.010 0.000 0.627 328 G HN 0.660 nan 8.290 nan 0.000 0.501 329 P HA 0.518 nan 4.420 nan 0.000 0.271 329 P C 0.603 177.883 177.300 -0.033 0.000 1.218 329 P CA -0.129 62.952 63.100 -0.031 0.000 0.780 329 P CB 1.519 33.197 31.700 -0.038 0.000 0.901 330 V N 2.798 122.690 119.914 -0.036 0.000 2.872 330 V HA 0.019 3.879 4.120 -0.433 0.000 0.307 330 V C 0.640 176.705 176.094 -0.048 0.000 1.072 330 V CA 0.235 62.511 62.300 -0.041 0.000 1.148 330 V CB 0.952 32.749 31.823 -0.043 0.000 0.954 330 V HN 0.267 nan 8.190 nan 0.000 0.490 331 V N 3.451 123.329 119.914 -0.061 0.000 2.444 331 V HA 0.345 4.205 4.120 -0.433 0.000 0.294 331 V C 0.063 176.106 176.094 -0.086 0.000 1.022 331 V CA -0.473 61.783 62.300 -0.074 0.000 0.850 331 V CB 1.888 33.655 31.823 -0.094 0.000 0.992 331 V HN 0.937 nan 8.190 nan 0.000 0.426 332 T N 6.299 120.813 114.554 -0.066 0.000 2.753 332 T HA 0.414 4.504 4.350 -0.433 0.000 0.297 332 T C 0.740 175.413 174.700 -0.045 0.000 0.981 332 T CA -0.127 61.940 62.100 -0.054 0.000 0.956 332 T CB 1.174 70.025 68.868 -0.029 0.000 0.936 332 T HN 0.368 nan 8.240 nan 0.000 0.463 333 L N 4.074 125.237 121.223 -0.099 0.000 2.298 333 L HA 0.290 4.371 4.340 -0.433 0.000 0.209 333 L C 0.395 177.361 176.870 0.159 0.000 1.084 333 L CA 0.708 55.493 54.840 -0.092 0.000 0.816 333 L CB 0.457 42.163 42.059 -0.589 0.000 0.967 333 L HN 0.391 nan 8.230 nan 0.000 0.460 334 V N -0.299 119.666 119.914 0.086 0.000 2.509 334 V HA 0.829 4.689 4.120 -0.433 0.000 0.289 334 V C 0.011 176.154 176.094 0.082 0.000 1.026 334 V CA -0.071 62.322 62.300 0.155 0.000 0.872 334 V CB 0.969 32.889 31.823 0.162 0.000 1.017 334 V HN 0.318 nan 8.190 nan 0.000 0.436 335 G N 4.775 113.627 108.800 0.087 0.000 2.350 335 G HA2 0.184 3.884 3.960 -0.433 0.000 0.282 335 G HA3 0.184 3.884 3.960 -0.433 0.000 0.282 335 G C -1.630 173.292 174.900 0.036 0.000 1.314 335 G CA -1.003 44.126 45.100 0.048 0.000 0.915 335 G HN 0.493 nan 8.290 nan 0.000 0.499 336 K N 0.165 120.572 120.400 0.013 0.000 2.138 336 K HA 0.602 4.662 4.320 -0.433 0.000 0.263 336 K C -1.511 175.082 176.600 -0.012 0.000 0.965 336 K CA -0.658 55.633 56.287 0.005 0.000 0.868 336 K CB 2.022 34.524 32.500 0.004 0.000 1.083 336 K HN 0.476 nan 8.250 nan 0.000 0.443 337 D N 1.405 121.799 120.400 -0.012 0.000 2.613 337 D HA 0.341 4.721 4.640 -0.433 0.000 0.230 337 D C 0.266 176.555 176.300 -0.019 0.000 1.365 337 D CA 0.677 54.664 54.000 -0.021 0.000 0.976 337 D CB 1.008 41.794 40.800 -0.025 0.000 1.415 337 D HN 0.651 nan 8.370 nan 0.000 0.589 338 G N 4.149 112.937 108.800 -0.020 0.000 2.531 338 G HA2 -0.310 3.391 3.960 -0.433 0.000 0.274 338 G HA3 -0.310 3.391 3.960 -0.433 0.000 0.274 338 G C 0.542 175.435 174.900 -0.012 0.000 1.159 338 G CA 0.032 45.121 45.100 -0.018 0.000 0.969 338 G HN 0.545 nan 8.290 nan 0.000 0.554 339 N N 2.136 120.830 118.700 -0.011 0.000 2.251 339 N HA 0.168 4.649 4.740 -0.433 0.000 0.217 339 N C -0.232 175.275 175.510 -0.004 0.000 1.124 339 N CA 0.372 53.418 53.050 -0.006 0.000 0.843 339 N CB 0.436 38.920 38.487 -0.006 0.000 1.024 339 N HN 0.488 nan 8.380 nan 0.000 0.501 340 E N 0.697 120.893 120.200 -0.007 0.000 2.195 340 E HA 0.297 4.387 4.350 -0.433 0.000 0.271 340 E C -0.631 175.971 176.600 0.003 0.000 0.923 340 E CA -0.247 56.149 56.400 -0.006 0.000 0.790 340 E CB 2.445 32.135 29.700 -0.017 0.000 1.155 340 E HN 0.134 nan 8.360 nan 0.000 0.402 341 E N 1.877 122.085 120.200 0.013 0.000 2.293 341 E HA 0.343 4.433 4.350 -0.433 0.000 0.270 341 E C -1.172 175.461 176.600 0.056 0.000 0.879 341 E CA -0.706 55.714 56.400 0.033 0.000 0.756 341 E CB 1.238 30.961 29.700 0.039 0.000 1.208 341 E HN 0.149 nan 8.360 nan 0.000 0.428 342 N N 1.786 120.541 118.700 0.091 0.000 2.407 342 N HA 0.295 4.775 4.740 -0.433 0.000 0.277 342 N C -1.334 174.289 175.510 0.189 0.000 0.995 342 N CA -0.313 52.838 53.050 0.167 0.000 0.903 342 N CB 1.908 40.528 38.487 0.223 0.000 1.218 342 N HN 0.510 nan 8.380 nan 0.000 0.487 343 T N -0.715 113.964 114.554 0.209 0.000 2.888 343 T HA 0.413 4.503 4.350 -0.433 0.000 0.284 343 T C 1.647 176.479 174.700 0.219 0.000 1.017 343 T CA -0.713 61.498 62.100 0.184 0.000 1.022 343 T CB 1.048 70.005 68.868 0.148 0.000 1.013 343 T HN 0.248 nan 8.240 nan 0.000 0.465 344 L N 1.031 122.372 121.223 0.197 0.000 2.043 344 L HA -0.158 3.922 4.340 -0.433 0.000 0.212 344 L C 3.062 180.054 176.870 0.203 0.000 1.075 344 L CA 1.731 56.696 54.840 0.209 0.000 0.752 344 L CB -0.562 41.605 42.059 0.179 0.000 0.891 344 L HN 0.790 nan 8.230 nan 0.000 0.432 345 Q N -0.231 119.704 119.800 0.224 0.000 2.152 345 Q HA -0.251 3.829 4.340 -0.433 0.000 0.206 345 Q C 2.127 178.220 176.000 0.154 0.000 0.985 345 Q CA 2.001 57.934 55.803 0.216 0.000 0.863 345 Q CB -0.242 28.622 28.738 0.211 0.000 0.904 345 Q HN 0.450 nan 8.270 nan 0.000 0.422 346 M N -1.455 118.257 119.600 0.188 0.000 2.132 346 M HA -0.132 4.088 4.480 -0.433 0.000 0.263 346 M C 1.977 178.394 176.300 0.196 0.000 1.065 346 M CA 1.136 56.579 55.300 0.239 0.000 1.122 346 M CB -0.051 32.745 32.600 0.326 0.000 1.365 346 M HN 0.087 nan 8.290 nan 0.000 0.411 347 V N 0.338 120.306 119.914 0.091 0.000 2.261 347 V HA -0.262 3.598 4.120 -0.433 0.000 0.246 347 V C 2.629 178.592 176.094 -0.218 0.000 1.047 347 V CA 2.032 64.171 62.300 -0.268 0.000 1.015 347 V CB -1.364 30.364 31.823 -0.159 0.000 0.642 347 V HN 0.523 nan 8.190 nan 0.000 0.446 348 A N -0.276 122.500 122.820 -0.073 0.000 1.903 348 A HA -0.330 3.731 4.320 -0.433 0.000 0.219 348 A C 2.168 179.711 177.584 -0.068 0.000 1.191 348 A CA 2.358 54.354 52.037 -0.069 0.000 0.638 348 A CB -0.670 18.330 19.000 -0.001 0.000 0.823 348 A HN 0.645 nan 8.150 nan 0.000 0.451 349 E N -0.890 119.301 120.200 -0.016 0.000 2.160 349 E HA -0.201 3.889 4.350 -0.433 0.000 0.195 349 E C 2.108 178.701 176.600 -0.012 0.000 0.991 349 E CA 1.281 57.680 56.400 -0.001 0.000 0.810 349 E CB -0.096 29.632 29.700 0.047 0.000 0.742 349 E HN 0.613 nan 8.360 nan 0.000 0.466 350 K N 0.381 120.762 120.400 -0.032 0.000 2.228 350 K HA -0.070 3.990 4.320 -0.433 0.000 0.202 350 K C 1.419 177.962 176.600 -0.096 0.000 1.051 350 K CA 0.421 56.688 56.287 -0.033 0.000 0.960 350 K CB 0.269 32.745 32.500 -0.041 0.000 0.743 350 K HN 0.074 nan 8.250 nan 0.000 0.458 351 L N 1.652 122.777 121.223 -0.163 0.000 2.599 351 L HA 0.056 4.136 4.340 -0.433 0.000 0.230 351 L C 0.134 176.910 176.870 -0.157 0.000 1.141 351 L CA 1.186 55.920 54.840 -0.177 0.000 0.877 351 L CB -0.854 41.072 42.059 -0.222 0.000 1.009 351 L HN 0.259 nan 8.230 nan 0.000 0.447 352 E N -0.013 120.119 120.200 -0.113 0.000 2.722 352 E HA -0.245 3.845 4.350 -0.433 0.000 0.265 352 E C 0.667 177.205 176.600 -0.102 0.000 1.081 352 E CA 0.771 57.112 56.400 -0.098 0.000 0.781 352 E CB -1.531 28.104 29.700 -0.109 0.000 1.372 352 E HN 0.669 nan 8.360 nan 0.000 0.423 353 T N -2.496 111.997 114.554 -0.102 0.000 2.619 353 T HA 0.778 4.868 4.350 -0.433 0.000 0.244 353 T C 0.512 175.168 174.700 -0.074 0.000 0.893 353 T CA -0.553 61.491 62.100 -0.092 0.000 1.093 353 T CB 1.415 70.221 68.868 -0.103 0.000 1.567 353 T HN 0.267 nan 8.240 nan 0.000 0.549 354 I N -0.547 119.989 120.570 -0.056 0.000 2.846 354 I HA 0.579 4.489 4.170 -0.433 0.000 0.307 354 I C 1.098 177.215 176.117 -0.000 0.000 1.053 354 I CA -1.369 59.893 61.300 -0.062 0.000 1.050 354 I CB 1.757 39.755 38.000 -0.004 0.000 1.239 354 I HN 0.899 nan 8.210 nan 0.000 0.439 355 H N 1.435 120.568 119.070 0.106 0.000 2.543 355 H HA -0.066 4.230 4.556 -0.432 0.000 0.286 355 H C 1.012 176.370 175.328 0.050 0.000 1.037 355 H CA 1.226 57.298 56.048 0.040 0.000 1.250 355 H CB -1.119 28.657 29.762 0.024 0.000 1.373 355 H HN 0.675 nan 8.280 nan 0.000 0.580 356 Y N 1.020 121.472 120.300 0.253 0.000 2.145 356 Y HA -0.152 4.134 4.550 -0.440 0.000 0.286 356 Y C 2.786 178.677 175.900 -0.015 0.000 1.145 356 Y CA 1.709 59.909 58.100 0.166 0.000 1.148 356 Y CB -0.193 38.317 38.460 0.082 0.000 0.981 356 Y HN 0.384 nan 8.280 nan 0.000 0.507 357 E N 0.044 120.319 120.200 0.125 0.000 2.047 357 E HA -0.157 3.933 4.350 -0.433 0.000 0.191 357 E C 2.138 178.649 176.600 -0.149 0.000 0.987 357 E CA 1.496 57.876 56.400 -0.034 0.000 0.799 357 E CB -0.090 29.574 29.700 -0.060 0.000 0.752 357 E HN 0.224 nan 8.360 nan 0.000 0.449 358 V N 1.377 121.185 119.914 -0.177 0.000 2.255 358 V HA -0.288 3.572 4.120 -0.433 0.000 0.247 358 V C 2.494 178.152 176.094 -0.727 0.000 1.051 358 V CA 1.931 63.986 62.300 -0.407 0.000 1.018 358 V CB -1.006 30.652 31.823 -0.275 0.000 0.641 358 V HN 0.433 nan 8.190 nan 0.000 0.445 359 A N -1.075 121.527 122.820 -0.364 0.000 1.940 359 A HA -0.268 3.793 4.320 -0.433 0.000 0.219 359 A C 2.288 179.740 177.584 -0.220 0.000 1.176 359 A CA 2.296 54.178 52.037 -0.259 0.000 0.631 359 A CB -1.120 17.903 19.000 0.039 0.000 0.814 359 A HN 0.609 nan 8.150 nan 0.000 0.446 360 C N -1.172 118.028 119.300 -0.167 0.000 2.446 360 C HA -0.004 4.196 4.460 -0.433 0.000 0.279 360 C C 2.830 177.745 174.990 -0.126 0.000 1.366 360 C CA 1.386 60.338 59.018 -0.111 0.000 1.763 360 C CB -1.291 26.392 27.740 -0.096 0.000 1.929 360 C HN 0.651 nan 8.230 nan 0.000 0.509 361 T N 0.036 114.448 114.554 -0.237 0.000 3.023 361 T HA 0.057 4.147 4.350 -0.433 0.000 0.266 361 T C 0.509 175.173 174.700 -0.061 0.000 1.093 361 T CA 0.194 62.192 62.100 -0.169 0.000 1.129 361 T CB -0.325 68.419 68.868 -0.207 0.000 0.899 361 T HN 0.451 nan 8.240 nan 0.000 0.491 362 F N 3.176 123.130 119.950 0.006 0.000 2.506 362 F HA 0.059 4.334 4.527 -0.420 0.000 0.387 362 F C 1.304 177.096 175.800 -0.015 0.000 1.053 362 F CA -0.613 57.391 58.000 0.005 0.000 1.083 362 F CB -0.077 38.908 39.000 -0.026 0.000 1.010 362 F HN 0.022 nan 8.300 nan 0.000 0.551 363 S N 2.803 118.614 115.700 0.185 0.000 2.558 363 S HA -0.118 4.092 4.470 -0.433 0.000 0.287 363 S C 1.136 175.758 174.600 0.037 0.000 1.321 363 S CA -0.713 57.537 58.200 0.084 0.000 1.048 363 S CB 0.770 64.008 63.200 0.063 0.000 0.844 363 S HN 0.649 nan 8.310 nan 0.000 0.512 364 Q N 3.476 123.285 119.800 0.014 0.000 2.488 364 Q HA -0.042 4.038 4.340 -0.433 0.000 0.211 364 Q C 1.566 177.527 176.000 -0.064 0.000 0.967 364 Q CA 1.145 56.939 55.803 -0.015 0.000 0.926 364 Q CB -0.406 28.334 28.738 0.003 0.000 0.992 364 Q HN 0.831 nan 8.270 nan 0.000 0.506 365 R N 0.520 120.984 120.500 -0.060 0.000 2.307 365 R HA 0.174 4.254 4.340 -0.433 0.000 0.199 365 R C -0.036 176.158 176.300 -0.177 0.000 1.000 365 R CA 0.211 56.251 56.100 -0.100 0.000 1.023 365 R CB -0.202 30.064 30.300 -0.057 0.000 0.908 365 R HN 0.238 nan 8.270 nan 0.000 0.473 366 I N 3.371 123.837 120.570 -0.172 0.000 2.301 366 I HA 0.247 4.157 4.170 -0.433 0.000 0.292 366 I C -2.177 173.729 176.117 -0.351 0.000 1.046 366 I CA -2.741 58.412 61.300 -0.246 0.000 1.282 366 I CB 1.205 39.080 38.000 -0.207 0.000 1.409 366 I HN -0.183 nan 8.210 nan 0.000 0.484 367 P HA 0.096 nan 4.420 nan 0.000 0.264 367 P C -0.810 176.175 177.300 -0.526 0.000 1.193 367 P CA 0.070 62.694 63.100 -0.794 0.000 0.763 367 P CB 0.437 31.286 31.700 -1.419 0.000 0.810 368 R N 2.421 122.710 120.500 -0.352 0.000 2.460 368 R HA 0.407 4.487 4.340 -0.433 0.000 0.303 368 R C 0.148 176.284 176.300 -0.274 0.000 0.968 368 R CA -0.512 55.392 56.100 -0.326 0.000 0.889 368 R CB 1.500 31.695 30.300 -0.174 0.000 1.123 368 R HN 0.475 nan 8.270 nan 0.000 0.455 369 E N 2.097 122.023 120.200 -0.456 0.000 2.227 369 E HA 0.316 4.406 4.350 -0.433 0.000 0.268 369 E C -1.179 175.122 176.600 -0.498 0.000 0.907 369 E CA -0.769 55.502 56.400 -0.215 0.000 0.786 369 E CB 2.036 31.705 29.700 -0.052 0.000 1.191 369 E HN 0.391 nan 8.360 nan 0.000 0.411 370 Y N 0.702 121.062 120.300 0.099 0.000 2.446 370 Y HA 0.380 4.670 4.550 -0.433 0.000 0.345 370 Y C 0.426 176.376 175.900 0.084 0.000 0.984 370 Y CA -0.910 57.245 58.100 0.092 0.000 1.058 370 Y CB 1.616 40.126 38.460 0.083 0.000 1.220 370 Y HN 0.375 nan 8.280 nan 0.000 0.455 371 N N 0.000 118.824 118.700 0.207 0.000 1.763 371 N HA 0.000 4.480 4.740 -0.433 0.000 0.220 371 N CA 0.000 53.132 53.050 0.137 0.000 0.885 371 N CB 0.000 38.542 38.487 0.092 0.000 1.341 371 N HN 0.000 nan 8.380 nan 0.000 0.667