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 2qkm_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSFTNATFSQ VLDDLSARFI LNLPAEEQSS VERLCFQIEQ AHWFYEDFIR DATA SEQUENCE AQNDQLPSLG LRVFSAKLFA HCPLLWKWSK VHEEAFDDFL RYKTRIPVRG DATA SEQUENCE AIMLDMSMQQ CVLVKGWKAS SGWGFPKGKI DKDESDVDCA IREVYEETGF DATA SEQUENCE DCSSRINPNE FIDMTIRGQN VRLYIIPGIS LDTRFESRTR KEISKIEWHN DATA SEQUENCE LMDLPTFKKN KPQTMKNKFY MVIPFLAPLK KWIKKRNIAN NTTKEKNISV DATA SEQUENCE DVDADASSQL LSLLKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 S N 0.781 116.410 115.700 -0.119 0.000 2.374 2 S HA -0.080 4.390 4.470 -0.001 0.000 0.227 2 S C 1.126 175.559 174.600 -0.278 0.000 1.037 2 S CA 1.602 59.629 58.200 -0.288 0.000 1.024 2 S CB -0.993 61.881 63.200 -0.544 0.000 0.861 2 S HN 0.677 nan 8.310 nan 0.000 0.456 3 F N 2.765 122.764 119.950 0.082 0.000 2.692 3 F HA 0.193 4.719 4.527 -0.001 0.000 0.303 3 F C 2.501 178.353 175.800 0.087 0.000 1.114 3 F CA 0.295 58.356 58.000 0.101 0.000 1.361 3 F CB -0.580 38.507 39.000 0.145 0.000 1.063 3 F HN 0.330 nan 8.300 nan 0.000 0.550 4 T N -2.944 111.721 114.554 0.184 0.000 2.881 4 T HA -0.181 4.168 4.350 -0.001 0.000 0.270 4 T C 1.315 176.086 174.700 0.117 0.000 1.068 4 T CA 1.669 63.849 62.100 0.133 0.000 1.131 4 T CB -0.384 68.533 68.868 0.083 0.000 0.871 4 T HN 0.396 nan 8.240 nan 0.000 0.479 5 N N 0.584 119.351 118.700 0.112 0.000 2.171 5 N HA 0.468 5.208 4.740 -0.001 0.000 0.212 5 N C 0.234 175.815 175.510 0.118 0.000 1.184 5 N CA -0.208 52.899 53.050 0.094 0.000 0.888 5 N CB 0.472 38.996 38.487 0.062 0.000 1.038 5 N HN 0.460 nan 8.380 nan 0.000 0.517 6 A N 1.526 124.448 122.820 0.170 0.000 2.498 6 A HA 0.221 4.541 4.320 -0.001 0.000 0.239 6 A C 1.020 178.721 177.584 0.195 0.000 1.068 6 A CA -0.150 52.008 52.037 0.202 0.000 0.766 6 A CB 0.015 19.215 19.000 0.334 0.000 1.003 6 A HN 0.276 nan 8.150 nan 0.000 0.497 7 T N -0.389 114.268 114.554 0.171 0.000 2.698 7 T HA 0.218 4.567 4.350 -0.001 0.000 0.295 7 T C 0.899 175.753 174.700 0.257 0.000 1.007 7 T CA 0.337 62.547 62.100 0.184 0.000 0.980 7 T CB 0.067 69.023 68.868 0.148 0.000 1.036 7 T HN 0.595 nan 8.240 nan 0.000 0.526 8 F N 0.484 120.478 119.950 0.074 0.000 2.186 8 F HA 0.028 4.554 4.527 -0.001 0.000 0.299 8 F C 2.784 178.577 175.800 -0.010 0.000 1.090 8 F CA 1.415 59.446 58.000 0.052 0.000 1.307 8 F CB -1.114 37.918 39.000 0.053 0.000 1.019 8 F HN 0.659 nan 8.300 nan 0.000 0.489 9 S N -0.251 115.450 115.700 0.002 0.000 2.356 9 S HA -0.223 4.246 4.470 -0.001 0.000 0.223 9 S C 2.008 176.558 174.600 -0.083 0.000 1.032 9 S CA 1.550 59.707 58.200 -0.071 0.000 1.005 9 S CB -0.357 62.911 63.200 0.114 0.000 0.867 9 S HN 0.617 nan 8.310 nan 0.000 0.449 10 Q N -0.011 119.811 119.800 0.037 0.000 2.124 10 Q HA -0.050 4.290 4.340 -0.001 0.000 0.202 10 Q C 2.300 178.343 176.000 0.072 0.000 0.977 10 Q CA 1.591 57.439 55.803 0.076 0.000 0.850 10 Q CB -0.276 28.541 28.738 0.131 0.000 0.901 10 Q HN 0.450 nan 8.270 nan 0.000 0.429 11 V N 1.075 121.034 119.914 0.074 0.000 2.407 11 V HA -0.246 3.873 4.120 -0.001 0.000 0.248 11 V C 2.116 178.118 176.094 -0.153 0.000 1.055 11 V CA 1.464 63.784 62.300 0.034 0.000 1.049 11 V CB -0.373 31.538 31.823 0.148 0.000 0.662 11 V HN 0.346 nan 8.190 nan 0.000 0.455 12 L N -0.468 120.503 121.223 -0.421 0.000 2.141 12 L HA -0.147 4.193 4.340 -0.001 0.000 0.209 12 L C 2.271 178.864 176.870 -0.462 0.000 1.094 12 L CA 1.289 55.709 54.840 -0.699 0.000 0.763 12 L CB -0.560 40.633 42.059 -1.443 0.000 0.908 12 L HN 0.333 nan 8.230 nan 0.000 0.437 13 D N -0.368 119.867 120.400 -0.275 0.000 2.117 13 D HA -0.210 4.430 4.640 -0.001 0.000 0.198 13 D C 1.808 178.102 176.300 -0.010 0.000 0.982 13 D CA 1.108 55.083 54.000 -0.041 0.000 0.828 13 D CB -0.152 40.681 40.800 0.056 0.000 0.967 13 D HN 0.309 nan 8.370 nan 0.000 0.464 14 D N 0.641 121.057 120.400 0.026 0.000 2.087 14 D HA -0.144 4.495 4.640 -0.001 0.000 0.192 14 D C 2.330 178.655 176.300 0.041 0.000 0.993 14 D CA 0.713 54.764 54.000 0.086 0.000 0.828 14 D CB -0.089 40.864 40.800 0.255 0.000 0.968 14 D HN 0.155 nan 8.370 nan 0.000 0.448 15 L N 0.551 121.793 121.223 0.031 0.000 2.129 15 L HA -0.189 4.150 4.340 -0.001 0.000 0.212 15 L C 2.851 179.828 176.870 0.179 0.000 1.087 15 L CA 1.060 55.983 54.840 0.138 0.000 0.757 15 L CB -0.511 41.634 42.059 0.144 0.000 0.896 15 L HN 0.092 nan 8.230 nan 0.000 0.434 16 S N -0.273 115.455 115.700 0.046 0.000 2.338 16 S HA -0.154 4.315 4.470 -0.001 0.000 0.218 16 S C 2.188 176.797 174.600 0.015 0.000 1.032 16 S CA 1.148 59.364 58.200 0.026 0.000 0.999 16 S CB -0.163 63.023 63.200 -0.023 0.000 0.905 16 S HN 0.416 nan 8.310 nan 0.000 0.439 17 A N 1.528 124.341 122.820 -0.013 0.000 1.986 17 A HA -0.160 4.159 4.320 -0.001 0.000 0.220 17 A C 2.227 179.772 177.584 -0.064 0.000 1.171 17 A CA 1.909 53.924 52.037 -0.037 0.000 0.640 17 A CB -0.713 18.269 19.000 -0.029 0.000 0.811 17 A HN 0.644 nan 8.150 nan 0.000 0.451 18 R N -2.300 118.150 120.500 -0.083 0.000 2.062 18 R HA 0.011 4.350 4.340 -0.001 0.000 0.226 18 R C 1.502 177.571 176.300 -0.386 0.000 1.125 18 R CA 1.758 57.688 56.100 -0.285 0.000 0.966 18 R CB -0.160 29.890 30.300 -0.417 0.000 0.861 18 R HN 0.520 nan 8.270 nan 0.000 0.433 19 F N -1.027 118.911 119.950 -0.020 0.000 2.514 19 F HA 0.177 4.703 4.527 -0.001 0.000 0.281 19 F C 1.870 177.701 175.800 0.052 0.000 1.060 19 F CA 0.179 58.204 58.000 0.041 0.000 1.397 19 F CB 0.236 39.285 39.000 0.082 0.000 1.129 19 F HN -0.002 nan 8.300 nan 0.000 0.620 20 I N -3.630 117.057 120.570 0.195 0.000 3.812 20 I HA 0.148 4.317 4.170 -0.001 0.000 0.292 20 I C 1.958 178.058 176.117 -0.028 0.000 1.206 20 I CA 0.180 61.528 61.300 0.081 0.000 1.370 20 I CB -0.441 37.582 38.000 0.038 0.000 1.328 20 I HN -0.023 nan 8.210 nan 0.000 0.453 21 L N 2.752 123.940 121.223 -0.059 0.000 2.051 21 L HA -0.189 4.151 4.340 -0.001 0.000 0.214 21 L C 1.167 177.977 176.870 -0.099 0.000 1.076 21 L CA 2.203 56.974 54.840 -0.115 0.000 0.758 21 L CB -1.215 40.780 42.059 -0.107 0.000 0.890 21 L HN 0.435 nan 8.230 nan 0.000 0.433 22 N N -1.498 117.165 118.700 -0.061 0.000 2.273 22 N HA 0.240 4.979 4.740 -0.001 0.000 0.231 22 N C -0.332 175.160 175.510 -0.031 0.000 1.134 22 N CA -0.251 52.767 53.050 -0.053 0.000 0.856 22 N CB 0.157 38.614 38.487 -0.050 0.000 1.068 22 N HN 0.216 nan 8.380 nan 0.000 0.510 23 L N 1.190 122.401 121.223 -0.019 0.000 2.467 23 L HA 0.251 4.591 4.340 -0.001 0.000 0.270 23 L C -1.827 175.039 176.870 -0.007 0.000 1.205 23 L CA -1.687 53.156 54.840 0.006 0.000 0.828 23 L CB 0.103 42.180 42.059 0.030 0.000 1.101 23 L HN -0.093 nan 8.230 nan 0.000 0.479 24 P HA -0.006 nan 4.420 nan 0.000 0.268 24 P C 0.111 177.414 177.300 0.006 0.000 1.204 24 P CA -0.003 63.098 63.100 0.002 0.000 0.768 24 P CB 0.858 32.563 31.700 0.009 0.000 0.842 25 A N 4.245 127.064 122.820 -0.002 0.000 1.915 25 A HA -0.311 4.008 4.320 -0.001 0.000 0.220 25 A C 1.888 179.493 177.584 0.035 0.000 1.198 25 A CA 2.428 54.470 52.037 0.008 0.000 0.647 25 A CB -1.276 17.727 19.000 0.005 0.000 0.825 25 A HN 0.739 nan 8.150 nan 0.000 0.456 26 E N -0.115 120.103 120.200 0.030 0.000 2.118 26 E HA -0.222 4.127 4.350 -0.001 0.000 0.195 26 E C 1.707 178.338 176.600 0.051 0.000 0.992 26 E CA 1.355 57.777 56.400 0.037 0.000 0.804 26 E CB -0.428 29.286 29.700 0.023 0.000 0.741 26 E HN 0.769 nan 8.360 nan 0.000 0.458 27 E N 0.893 121.123 120.200 0.050 0.000 2.152 27 E HA -0.164 4.186 4.350 -0.001 0.000 0.192 27 E C 2.181 178.838 176.600 0.096 0.000 0.983 27 E CA 0.923 57.365 56.400 0.070 0.000 0.818 27 E CB -0.068 29.672 29.700 0.067 0.000 0.758 27 E HN 0.440 nan 8.360 nan 0.000 0.467 28 Q N 0.145 119.993 119.800 0.080 0.000 2.224 28 Q HA -0.036 4.303 4.340 -0.001 0.000 0.203 28 Q C 1.874 178.008 176.000 0.223 0.000 0.970 28 Q CA 0.858 56.717 55.803 0.094 0.000 0.865 28 Q CB 0.116 28.859 28.738 0.009 0.000 0.922 28 Q HN -0.003 nan 8.270 nan 0.000 0.445 29 S N 0.015 115.825 115.700 0.183 0.000 2.593 29 S HA 0.044 4.514 4.470 -0.001 0.000 0.217 29 S C 0.453 175.111 174.600 0.097 0.000 0.966 29 S CA -0.175 58.132 58.200 0.179 0.000 0.914 29 S CB 0.313 63.592 63.200 0.131 0.000 0.776 29 S HN 0.121 nan 8.310 nan 0.000 0.523 30 S N 1.834 117.595 115.700 0.101 0.000 2.404 30 S HA 0.242 4.711 4.470 -0.001 0.000 0.309 30 S C 1.465 176.134 174.600 0.115 0.000 1.076 30 S CA -0.566 57.675 58.200 0.068 0.000 1.095 30 S CB 0.704 63.940 63.200 0.060 0.000 0.972 30 S HN 0.266 nan 8.310 nan 0.000 0.484 31 V N 3.974 123.929 119.914 0.069 0.000 2.324 31 V HA -0.207 3.912 4.120 -0.001 0.000 0.250 31 V C 1.863 178.020 176.094 0.105 0.000 1.060 31 V CA 2.143 64.543 62.300 0.168 0.000 1.042 31 V CB -1.205 30.561 31.823 -0.095 0.000 0.650 31 V HN 0.869 nan 8.190 nan 0.000 0.450 32 E N 0.270 120.403 120.200 -0.110 0.000 2.017 32 E HA -0.206 4.144 4.350 -0.001 0.000 0.193 32 E C 2.421 179.178 176.600 0.261 0.000 0.997 32 E CA 1.464 57.911 56.400 0.079 0.000 0.804 32 E CB -0.297 29.430 29.700 0.045 0.000 0.757 32 E HN 0.421 nan 8.360 nan 0.000 0.448 33 R N 0.506 121.114 120.500 0.180 0.000 2.127 33 R HA -0.130 4.209 4.340 -0.001 0.000 0.238 33 R C 2.137 178.615 176.300 0.297 0.000 1.134 33 R CA 0.764 56.975 56.100 0.185 0.000 0.975 33 R CB -0.346 30.018 30.300 0.107 0.000 0.865 33 R HN 0.145 nan 8.270 nan 0.000 0.447 34 L N -0.681 120.742 121.223 0.335 0.000 2.127 34 L HA -0.046 4.293 4.340 -0.001 0.000 0.203 34 L C 2.186 179.388 176.870 0.553 0.000 1.080 34 L CA 1.483 56.553 54.840 0.382 0.000 0.768 34 L CB -0.874 41.360 42.059 0.292 0.000 0.924 34 L HN 0.318 nan 8.230 nan 0.000 0.444 35 C N -0.484 119.241 119.300 0.709 0.000 2.403 35 C HA -0.256 4.204 4.460 -0.001 0.000 0.277 35 C C 2.739 178.000 174.990 0.451 0.000 1.248 35 C CA 1.169 60.565 59.018 0.631 0.000 1.762 35 C CB -1.434 26.665 27.740 0.598 0.000 2.014 35 C HN 0.664 nan 8.230 nan 0.000 0.486 36 F N 1.620 121.752 119.950 0.303 0.000 2.075 36 F HA -0.153 4.373 4.527 -0.001 0.000 0.297 36 F C 2.544 178.480 175.800 0.227 0.000 1.113 36 F CA 2.289 60.425 58.000 0.226 0.000 1.218 36 F CB -0.541 38.577 39.000 0.198 0.000 0.984 36 F HN 0.198 nan 8.300 nan 0.000 0.472 37 Q N 0.578 120.646 119.800 0.446 0.000 2.124 37 Q HA -0.180 4.159 4.340 -0.001 0.000 0.202 37 Q C 2.502 178.611 176.000 0.182 0.000 0.977 37 Q CA 1.959 57.975 55.803 0.356 0.000 0.850 37 Q CB -0.726 28.272 28.738 0.434 0.000 0.901 37 Q HN 0.561 nan 8.270 nan 0.000 0.429 38 I N 0.797 121.526 120.570 0.266 0.000 2.315 38 I HA -0.243 3.926 4.170 -0.001 0.000 0.248 38 I C 2.111 178.323 176.117 0.158 0.000 1.117 38 I CA 1.001 62.474 61.300 0.288 0.000 1.404 38 I CB -0.156 38.128 38.000 0.474 0.000 1.071 38 I HN 0.251 nan 8.210 nan 0.000 0.419 39 E N 0.235 120.482 120.200 0.078 0.000 2.110 39 E HA -0.246 4.103 4.350 -0.001 0.000 0.193 39 E C 2.208 178.765 176.600 -0.072 0.000 0.988 39 E CA 0.902 57.297 56.400 -0.008 0.000 0.804 39 E CB -0.005 29.649 29.700 -0.076 0.000 0.745 39 E HN 0.437 nan 8.360 nan 0.000 0.458 40 Q N 0.110 119.796 119.800 -0.191 0.000 2.084 40 Q HA -0.124 4.215 4.340 -0.001 0.000 0.202 40 Q C 2.149 177.928 176.000 -0.368 0.000 0.978 40 Q CA 1.396 57.110 55.803 -0.149 0.000 0.844 40 Q CB -0.455 28.269 28.738 -0.023 0.000 0.898 40 Q HN 0.261 nan 8.270 nan 0.000 0.426 41 A N 0.560 122.888 122.820 -0.819 0.000 1.835 41 A HA -0.261 4.058 4.320 -0.001 0.000 0.215 41 A C 1.999 179.342 177.584 -0.400 0.000 1.199 41 A CA 2.004 53.562 52.037 -0.799 0.000 0.615 41 A CB -1.206 17.619 19.000 -0.291 0.000 0.838 41 A HN 0.519 nan 8.150 nan 0.000 0.444 42 H N -1.730 116.862 119.070 -0.797 0.000 2.330 42 H HA -0.290 4.265 4.556 -0.001 0.000 0.290 42 H C 1.764 176.824 175.328 -0.447 0.000 1.111 42 H CA 2.730 58.032 56.048 -1.243 0.000 1.226 42 H CB -0.609 28.705 29.762 -0.746 0.000 1.355 42 H HN 0.714 nan 8.280 nan 0.000 0.485 43 W N 0.022 121.024 121.300 -0.497 0.000 2.381 43 W HA -0.157 4.502 4.660 -0.001 0.000 0.301 43 W C 2.109 178.478 176.519 -0.250 0.000 1.205 43 W CA 1.413 58.505 57.345 -0.421 0.000 1.285 43 W CB -1.047 28.256 29.460 -0.262 0.000 1.133 43 W HN 0.202 nan 8.180 nan 0.000 0.521 44 F N 0.023 119.712 119.950 -0.435 0.000 2.120 44 F HA -0.288 4.239 4.527 -0.001 0.000 0.300 44 F C 2.484 178.119 175.800 -0.275 0.000 1.095 44 F CA 2.369 60.154 58.000 -0.359 0.000 1.249 44 F CB -0.923 38.153 39.000 0.127 0.000 0.995 44 F HN 0.062 nan 8.300 nan 0.000 0.480 45 Y N 1.416 121.637 120.300 -0.132 0.000 2.070 45 Y HA -0.220 4.330 4.550 -0.000 0.000 0.279 45 Y C 2.458 178.180 175.900 -0.295 0.000 1.134 45 Y CA 2.110 60.124 58.100 -0.143 0.000 1.113 45 Y CB -0.831 37.527 38.460 -0.170 0.000 0.981 45 Y HN 0.015 nan 8.280 nan 0.000 0.487 46 E N -0.029 119.824 120.200 -0.578 0.000 2.110 46 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 46 E C 1.768 178.006 176.600 -0.604 0.000 0.988 46 E CA 1.697 57.716 56.400 -0.636 0.000 0.804 46 E CB -0.302 29.051 29.700 -0.579 0.000 0.745 46 E HN 0.564 nan 8.360 nan 0.000 0.458 47 D N -1.375 118.537 120.400 -0.814 0.000 2.216 47 D HA 0.008 4.648 4.640 -0.001 0.000 0.208 47 D C 1.331 177.071 176.300 -0.933 0.000 0.960 47 D CA 0.564 53.970 54.000 -0.989 0.000 0.861 47 D CB 0.129 39.973 40.800 -1.593 0.000 0.985 47 D HN 0.076 nan 8.370 nan 0.000 0.493 48 F N -0.585 119.009 119.950 -0.593 0.000 2.537 48 F HA 0.329 4.856 4.527 -0.001 0.000 0.277 48 F C 2.011 177.664 175.800 -0.246 0.000 1.013 48 F CA -0.081 57.650 58.000 -0.449 0.000 1.332 48 F CB -0.246 38.310 39.000 -0.740 0.000 1.108 48 F HN -0.145 nan 8.300 nan 0.000 0.679 49 I N 0.154 120.690 120.570 -0.055 0.000 2.188 49 I HA -0.177 3.993 4.170 -0.001 0.000 0.237 49 I C 2.352 178.406 176.117 -0.104 0.000 1.073 49 I CA 1.035 62.312 61.300 -0.039 0.000 1.359 49 I CB -0.553 37.397 38.000 -0.083 0.000 1.083 49 I HN -0.010 nan 8.210 nan 0.000 0.412 50 R N 1.107 121.411 120.500 -0.327 0.000 2.154 50 R HA -0.223 4.117 4.340 -0.001 0.000 0.248 50 R C 2.349 178.554 176.300 -0.158 0.000 1.155 50 R CA 1.534 57.447 56.100 -0.313 0.000 0.979 50 R CB -0.611 29.396 30.300 -0.489 0.000 0.869 50 R HN 0.440 nan 8.270 nan 0.000 0.452 51 A N 1.541 124.283 122.820 -0.130 0.000 1.978 51 A HA -0.221 4.098 4.320 -0.001 0.000 0.220 51 A C 1.858 179.449 177.584 0.013 0.000 1.170 51 A CA 1.545 53.550 52.037 -0.052 0.000 0.636 51 A CB -0.252 18.732 19.000 -0.027 0.000 0.810 51 A HN 0.541 nan 8.150 nan 0.000 0.448 52 Q N -1.922 117.907 119.800 0.048 0.000 2.282 52 Q HA 0.211 4.550 4.340 -0.001 0.000 0.206 52 Q C -0.186 175.862 176.000 0.080 0.000 0.878 52 Q CA 0.017 55.871 55.803 0.085 0.000 0.944 52 Q CB 0.222 29.046 28.738 0.142 0.000 1.100 52 Q HN 0.402 nan 8.270 nan 0.000 0.509 53 N N 1.578 120.307 118.700 0.048 0.000 2.732 53 N HA -0.001 4.738 4.740 -0.001 0.000 0.247 53 N C -0.634 174.868 175.510 -0.013 0.000 1.305 53 N CA 0.018 53.095 53.050 0.045 0.000 0.762 53 N CB 1.032 39.582 38.487 0.104 0.000 1.361 53 N HN 0.212 nan 8.380 nan 0.000 0.545 54 D N 1.160 121.545 120.400 -0.025 0.000 2.269 54 D HA -0.148 4.492 4.640 -0.001 0.000 0.208 54 D C 0.778 177.039 176.300 -0.065 0.000 0.963 54 D CA 0.638 54.602 54.000 -0.060 0.000 0.864 54 D CB 0.430 41.201 40.800 -0.048 0.000 0.936 54 D HN 0.384 nan 8.370 nan 0.000 0.505 55 Q N 0.892 120.669 119.800 -0.039 0.000 2.197 55 Q HA -0.032 4.307 4.340 -0.001 0.000 0.207 55 Q C 0.852 176.799 176.000 -0.088 0.000 0.984 55 Q CA 0.602 56.379 55.803 -0.044 0.000 0.869 55 Q CB -0.413 28.320 28.738 -0.008 0.000 0.906 55 Q HN 0.400 nan 8.270 nan 0.000 0.426 56 L N 3.252 124.421 121.223 -0.089 0.000 2.455 56 L HA 0.148 4.488 4.340 -0.001 0.000 0.272 56 L C -1.988 174.769 176.870 -0.188 0.000 1.174 56 L CA -1.784 52.961 54.840 -0.158 0.000 0.869 56 L CB -0.066 41.995 42.059 0.004 0.000 1.130 56 L HN 0.049 nan 8.230 nan 0.000 0.474 57 P HA 0.041 nan 4.420 nan 0.000 0.279 57 P C -0.509 176.783 177.300 -0.014 0.000 1.239 57 P CA -0.408 62.602 63.100 -0.150 0.000 0.789 57 P CB 1.371 32.957 31.700 -0.190 0.000 0.933 58 S N 2.676 118.350 115.700 -0.044 0.000 2.488 58 S HA 0.297 4.767 4.470 -0.001 0.000 0.278 58 S C -0.139 174.513 174.600 0.086 0.000 1.259 58 S CA -0.327 57.865 58.200 -0.013 0.000 1.061 58 S CB -0.853 62.301 63.200 -0.075 0.000 0.910 58 S HN 0.245 nan 8.310 nan 0.000 0.491 59 L N 3.928 125.281 121.223 0.217 0.000 2.386 59 L HA 0.574 4.913 4.340 -0.001 0.000 0.271 59 L C 0.926 177.950 176.870 0.257 0.000 0.993 59 L CA -1.161 53.826 54.840 0.244 0.000 0.819 59 L CB 1.796 44.078 42.059 0.372 0.000 1.294 59 L HN 0.708 nan 8.230 nan 0.000 0.414 60 G N 0.984 109.849 108.800 0.109 0.000 2.491 60 G HA2 0.200 4.159 3.960 -0.001 0.000 0.238 60 G HA3 0.200 4.159 3.960 -0.001 0.000 0.238 60 G C 0.801 175.617 174.900 -0.140 0.000 1.277 60 G CA -0.377 44.721 45.100 -0.003 0.000 0.851 60 G HN 0.674 nan 8.290 nan 0.000 0.573 61 L N 1.908 122.813 121.223 -0.530 0.000 2.040 61 L HA -0.279 4.060 4.340 -0.001 0.000 0.228 61 L C 2.977 179.752 176.870 -0.159 0.000 1.092 61 L CA 2.331 56.791 54.840 -0.634 0.000 0.805 61 L CB -0.370 41.387 42.059 -0.503 0.000 0.905 61 L HN 0.678 nan 8.230 nan 0.000 0.443 62 R N -1.186 119.233 120.500 -0.135 0.000 2.103 62 R HA -0.169 4.171 4.340 -0.001 0.000 0.242 62 R C 2.076 178.358 176.300 -0.029 0.000 1.142 62 R CA 1.838 57.889 56.100 -0.082 0.000 0.960 62 R CB -0.754 29.483 30.300 -0.104 0.000 0.858 62 R HN 0.414 nan 8.270 nan 0.000 0.439 63 V N 0.675 120.591 119.914 0.003 0.000 2.283 63 V HA -0.230 3.889 4.120 -0.001 0.000 0.243 63 V C 1.999 178.139 176.094 0.076 0.000 1.039 63 V CA 1.756 64.079 62.300 0.038 0.000 1.016 63 V CB -0.649 31.209 31.823 0.059 0.000 0.650 63 V HN 0.215 nan 8.190 nan 0.000 0.449 64 F N 1.244 121.198 119.950 0.006 0.000 2.120 64 F HA -0.283 4.244 4.527 0.000 0.000 0.300 64 F C 2.721 178.534 175.800 0.021 0.000 1.095 64 F CA 2.049 60.070 58.000 0.036 0.000 1.249 64 F CB -0.430 38.643 39.000 0.121 0.000 0.995 64 F HN 0.148 nan 8.300 nan 0.000 0.480 65 S N 0.186 115.941 115.700 0.092 0.000 2.368 65 S HA -0.170 4.300 4.470 -0.001 0.000 0.225 65 S C 2.332 176.879 174.600 -0.087 0.000 1.030 65 S CA 1.265 59.505 58.200 0.067 0.000 0.999 65 S CB -0.917 62.387 63.200 0.173 0.000 0.844 65 S HN 0.570 nan 8.310 nan 0.000 0.459 66 A N 1.814 124.552 122.820 -0.136 0.000 1.883 66 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 66 A C 2.233 179.772 177.584 -0.075 0.000 1.186 66 A CA 1.653 53.596 52.037 -0.157 0.000 0.624 66 A CB -0.638 18.301 19.000 -0.102 0.000 0.822 66 A HN 0.551 nan 8.150 nan 0.000 0.444 67 K N -1.080 119.247 120.400 -0.122 0.000 2.283 67 K HA -0.029 4.290 4.320 -0.001 0.000 0.202 67 K C 1.716 178.213 176.600 -0.172 0.000 1.048 67 K CA 0.816 57.020 56.287 -0.139 0.000 0.948 67 K CB -0.269 32.118 32.500 -0.187 0.000 0.742 67 K HN 0.408 nan 8.250 nan 0.000 0.458 68 L N 0.130 121.185 121.223 -0.280 0.000 2.240 68 L HA -0.029 4.310 4.340 -0.001 0.000 0.211 68 L C 1.746 178.680 176.870 0.106 0.000 1.106 68 L CA 1.267 55.978 54.840 -0.214 0.000 0.793 68 L CB -0.344 41.502 42.059 -0.355 0.000 0.927 68 L HN -0.045 nan 8.230 nan 0.000 0.446 69 F N -0.183 119.713 119.950 -0.091 0.000 2.186 69 F HA -0.087 4.439 4.527 -0.002 0.000 0.299 69 F C 2.511 178.394 175.800 0.138 0.000 1.090 69 F CA 0.862 58.842 58.000 -0.032 0.000 1.307 69 F CB -1.272 37.682 39.000 -0.076 0.000 1.019 69 F HN 0.149 nan 8.300 nan 0.000 0.489 70 A N -1.299 121.672 122.820 0.251 0.000 2.076 70 A HA -0.186 4.133 4.320 -0.001 0.000 0.220 70 A C 1.437 179.114 177.584 0.155 0.000 1.160 70 A CA 1.459 53.574 52.037 0.129 0.000 0.653 70 A CB -0.984 17.997 19.000 -0.031 0.000 0.801 70 A HN 0.536 nan 8.150 nan 0.000 0.455 71 H N -2.832 116.301 119.070 0.105 0.000 2.488 71 H HA 0.238 4.795 4.556 0.000 0.000 0.294 71 H C -0.714 174.561 175.328 -0.087 0.000 1.088 71 H CA -0.153 55.915 56.048 0.032 0.000 1.086 71 H CB 0.202 29.918 29.762 -0.077 0.000 1.569 71 H HN 0.354 nan 8.280 nan 0.000 0.548 72 C N 2.375 121.635 119.300 -0.067 0.000 2.978 72 C HA 0.240 4.699 4.460 -0.001 0.000 0.274 72 C C -1.572 172.857 174.990 -0.934 0.000 1.087 72 C CA -1.797 56.980 59.018 -0.402 0.000 1.453 72 C CB 0.164 27.663 27.740 -0.402 0.000 1.838 72 C HN 0.203 nan 8.230 nan 0.000 0.470 73 P HA -0.126 nan 4.420 nan 0.000 0.216 73 P C 1.315 177.950 177.300 -1.109 0.000 1.150 73 P CA 1.555 63.520 63.100 -1.892 0.000 0.843 73 P CB 0.085 31.117 31.700 -1.112 0.000 0.787 74 L N -1.969 118.833 121.223 -0.702 0.000 2.456 74 L HA -0.066 4.274 4.340 -0.001 0.000 0.224 74 L C 1.993 178.571 176.870 -0.485 0.000 1.148 74 L CA 0.827 55.395 54.840 -0.453 0.000 0.825 74 L CB -0.729 41.131 42.059 -0.331 0.000 0.937 74 L HN -0.026 nan 8.230 nan 0.000 0.450 75 L N -1.994 118.807 121.223 -0.704 0.000 2.607 75 L HA 0.026 4.365 4.340 -0.001 0.000 0.228 75 L C 1.331 177.854 176.870 -0.579 0.000 1.123 75 L CA -0.210 54.053 54.840 -0.961 0.000 0.890 75 L CB -0.194 41.020 42.059 -1.409 0.000 1.103 75 L HN 0.402 nan 8.230 nan 0.000 0.468 76 W N 0.189 121.231 121.300 -0.430 0.000 3.180 76 W HA 0.063 4.723 4.660 -0.001 0.000 0.254 76 W C 1.835 178.270 176.519 -0.140 0.000 1.318 76 W CA -0.254 56.935 57.345 -0.259 0.000 1.608 76 W CB -0.392 28.961 29.460 -0.178 0.000 1.124 76 W HN 0.044 nan 8.180 nan 0.000 0.694 77 K N -0.013 120.436 120.400 0.082 0.000 2.410 77 K HA 0.025 4.345 4.320 -0.001 0.000 0.200 77 K C -0.284 176.477 176.600 0.268 0.000 1.023 77 K CA -0.162 56.212 56.287 0.145 0.000 1.149 77 K CB 0.128 32.689 32.500 0.103 0.000 0.859 77 K HN -0.063 nan 8.250 nan 0.000 0.514 78 W N 0.544 121.903 121.300 0.098 0.000 2.781 78 W HA 0.423 5.082 4.660 -0.001 0.000 0.345 78 W C -0.415 176.179 176.519 0.124 0.000 1.085 78 W CA -1.773 55.642 57.345 0.115 0.000 1.198 78 W CB -0.116 29.406 29.460 0.103 0.000 1.423 78 W HN -0.054 nan 8.180 nan 0.000 0.532 79 S N 2.178 118.156 115.700 0.463 0.000 2.580 79 S HA 0.064 4.533 4.470 -0.001 0.000 0.266 79 S C 1.164 175.947 174.600 0.304 0.000 1.354 79 S CA 0.489 58.861 58.200 0.286 0.000 1.008 79 S CB 1.077 64.378 63.200 0.169 0.000 0.898 79 S HN 0.687 nan 8.310 nan 0.000 0.555 80 K N 1.152 121.671 120.400 0.198 0.000 2.148 80 K HA -0.008 4.312 4.320 -0.001 0.000 0.204 80 K C 1.494 178.187 176.600 0.156 0.000 1.050 80 K CA 1.626 58.016 56.287 0.171 0.000 0.942 80 K CB -1.124 31.442 32.500 0.110 0.000 0.724 80 K HN 0.406 nan 8.250 nan 0.000 0.446 81 V N 1.080 121.069 119.914 0.125 0.000 2.407 81 V HA -0.236 3.883 4.120 -0.001 0.000 0.248 81 V C 2.538 178.698 176.094 0.110 0.000 1.055 81 V CA 2.042 64.395 62.300 0.090 0.000 1.049 81 V CB -0.905 30.945 31.823 0.044 0.000 0.662 81 V HN 0.518 nan 8.190 nan 0.000 0.455 82 H N 1.558 120.604 119.070 -0.041 0.000 2.333 82 H HA -0.118 4.437 4.556 -0.001 0.000 0.302 82 H C 2.360 177.656 175.328 -0.053 0.000 1.075 82 H CA 2.071 57.980 56.048 -0.232 0.000 1.348 82 H CB -0.069 29.312 29.762 -0.635 0.000 1.393 82 H HN 0.734 nan 8.280 nan 0.000 0.509 83 E N -0.210 120.174 120.200 0.307 0.000 2.274 83 E HA -0.092 4.257 4.350 -0.001 0.000 0.194 83 E C 1.914 178.699 176.600 0.307 0.000 0.996 83 E CA 1.055 57.731 56.400 0.460 0.000 0.840 83 E CB -0.048 29.944 29.700 0.488 0.000 0.772 83 E HN 0.488 nan 8.360 nan 0.000 0.491 84 E N 0.917 121.251 120.200 0.224 0.000 2.076 84 E HA -0.029 4.320 4.350 -0.001 0.000 0.190 84 E C 2.129 178.838 176.600 0.181 0.000 0.979 84 E CA 0.903 57.403 56.400 0.166 0.000 0.807 84 E CB -0.096 29.677 29.700 0.122 0.000 0.761 84 E HN 0.393 nan 8.360 nan 0.000 0.454 85 A N 0.761 123.697 122.820 0.193 0.000 1.908 85 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 85 A C 1.975 179.722 177.584 0.272 0.000 1.181 85 A CA 1.186 53.339 52.037 0.193 0.000 0.627 85 A CB -0.738 18.346 19.000 0.141 0.000 0.818 85 A HN 0.345 nan 8.150 nan 0.000 0.445 86 F N 0.965 121.022 119.950 0.177 0.000 2.075 86 F HA -0.190 4.337 4.527 -0.001 0.000 0.297 86 F C 1.933 177.864 175.800 0.219 0.000 1.113 86 F CA 2.212 60.347 58.000 0.225 0.000 1.218 86 F CB -0.621 38.539 39.000 0.267 0.000 0.984 86 F HN 0.399 nan 8.300 nan 0.000 0.472 87 D N -0.208 120.288 120.400 0.159 0.000 2.104 87 D HA -0.237 4.403 4.640 -0.001 0.000 0.194 87 D C 1.861 178.130 176.300 -0.052 0.000 0.994 87 D CA 1.893 55.886 54.000 -0.012 0.000 0.830 87 D CB -0.328 40.492 40.800 0.032 0.000 0.959 87 D HN 0.244 nan 8.370 nan 0.000 0.452 88 D N -0.874 119.564 120.400 0.064 0.000 2.160 88 D HA -0.240 4.399 4.640 -0.001 0.000 0.189 88 D C 1.723 178.093 176.300 0.117 0.000 1.003 88 D CA 0.943 55.027 54.000 0.139 0.000 0.846 88 D CB -0.596 40.337 40.800 0.221 0.000 0.949 88 D HN 0.299 nan 8.370 nan 0.000 0.446 89 F N 0.757 120.684 119.950 -0.039 0.000 2.171 89 F HA -0.100 4.426 4.527 -0.001 0.000 0.300 89 F C 2.145 177.828 175.800 -0.196 0.000 1.090 89 F CA 1.007 58.961 58.000 -0.078 0.000 1.293 89 F CB -0.205 38.736 39.000 -0.098 0.000 1.013 89 F HN -0.038 nan 8.300 nan 0.000 0.486 90 L N -0.242 120.773 121.223 -0.346 0.000 2.131 90 L HA -0.217 4.122 4.340 -0.001 0.000 0.210 90 L C 2.558 179.184 176.870 -0.407 0.000 1.092 90 L CA 1.488 56.084 54.840 -0.407 0.000 0.759 90 L CB -0.610 41.241 42.059 -0.347 0.000 0.903 90 L HN 0.103 nan 8.230 nan 0.000 0.435 91 R N -0.231 119.996 120.500 -0.454 0.000 2.090 91 R HA -0.140 4.199 4.340 -0.001 0.000 0.228 91 R C 1.167 176.979 176.300 -0.812 0.000 1.110 91 R CA 1.622 57.295 56.100 -0.710 0.000 0.973 91 R CB -0.092 29.623 30.300 -0.975 0.000 0.869 91 R HN 0.372 nan 8.270 nan 0.000 0.440 92 Y N -0.423 119.746 120.300 -0.217 0.000 2.588 92 Y HA 0.333 4.882 4.550 -0.001 0.000 0.247 92 Y C 0.039 175.760 175.900 -0.299 0.000 1.157 92 Y CA -0.854 57.130 58.100 -0.194 0.000 1.215 92 Y CB 0.391 38.788 38.460 -0.105 0.000 1.245 92 Y HN -0.238 nan 8.280 nan 0.000 0.534 93 K N 2.177 122.289 120.400 -0.481 0.000 2.511 93 K HA -0.041 4.279 4.320 -0.001 0.000 0.277 93 K C -0.183 176.271 176.600 -0.242 0.000 1.025 93 K CA 0.640 56.529 56.287 -0.662 0.000 1.112 93 K CB 0.395 32.401 32.500 -0.823 0.000 0.859 93 K HN 0.095 nan 8.250 nan 0.000 0.485 94 T N 6.470 120.956 114.554 -0.114 0.000 2.758 94 T HA 0.045 4.394 4.350 -0.001 0.000 0.281 94 T C 0.279 174.965 174.700 -0.023 0.000 0.963 94 T CA 0.438 62.521 62.100 -0.029 0.000 1.201 94 T CB -0.012 68.869 68.868 0.023 0.000 0.906 94 T HN 0.387 nan 8.240 nan 0.000 0.528 95 R N 2.785 123.269 120.500 -0.027 0.000 2.807 95 R HA 0.492 4.831 4.340 -0.001 0.000 0.276 95 R C -0.275 176.025 176.300 -0.001 0.000 0.979 95 R CA -1.053 55.038 56.100 -0.015 0.000 0.928 95 R CB 1.960 32.236 30.300 -0.040 0.000 1.191 95 R HN 0.511 nan 8.270 nan 0.000 0.471 96 I N 4.218 124.794 120.570 0.011 0.000 2.587 96 I HA 0.059 4.228 4.170 -0.001 0.000 0.284 96 I C -1.876 174.244 176.117 0.006 0.000 1.134 96 I CA -1.479 59.828 61.300 0.013 0.000 1.410 96 I CB 0.596 38.608 38.000 0.020 0.000 1.392 96 I HN 0.201 nan 8.210 nan 0.000 0.545 97 P HA 0.226 nan 4.420 nan 0.000 0.279 97 P C -0.973 176.332 177.300 0.008 0.000 1.239 97 P CA -0.182 62.918 63.100 -0.001 0.000 0.789 97 P CB 1.141 32.837 31.700 -0.006 0.000 0.933 98 V N 4.215 124.134 119.914 0.008 0.000 2.623 98 V HA 0.457 4.576 4.120 -0.001 0.000 0.304 98 V C 0.081 176.180 176.094 0.007 0.000 1.054 98 V CA -0.527 61.783 62.300 0.018 0.000 0.882 98 V CB 1.976 33.819 31.823 0.033 0.000 1.002 98 V HN 0.466 nan 8.190 nan 0.000 0.424 99 R N 1.704 122.215 120.500 0.019 0.000 2.854 99 R HA 0.939 5.278 4.340 -0.001 0.000 0.271 99 R C 0.224 176.551 176.300 0.045 0.000 0.996 99 R CA 0.166 56.282 56.100 0.027 0.000 0.961 99 R CB 2.233 32.581 30.300 0.081 0.000 1.182 99 R HN 1.022 nan 8.270 nan 0.000 0.479 100 G N -0.461 108.373 108.800 0.057 0.000 2.393 100 G HA2 0.572 4.532 3.960 -0.001 0.000 0.264 100 G HA3 0.572 4.532 3.960 -0.001 0.000 0.264 100 G C -1.896 173.038 174.900 0.056 0.000 1.221 100 G CA -0.010 45.122 45.100 0.054 0.000 0.912 100 G HN 0.707 nan 8.290 nan 0.000 0.483 101 A N -0.910 121.896 122.820 -0.023 0.000 2.572 101 A HA 0.789 5.109 4.320 -0.001 0.000 0.295 101 A C -1.367 176.089 177.584 -0.214 0.000 1.072 101 A CA -0.520 51.485 52.037 -0.053 0.000 0.691 101 A CB 1.324 20.346 19.000 0.036 0.000 1.291 101 A HN 0.852 nan 8.150 nan 0.000 0.404 102 I N 2.189 122.564 120.570 -0.326 0.000 2.359 102 I HA 0.258 4.428 4.170 -0.001 0.000 0.284 102 I C -0.338 175.665 176.117 -0.190 0.000 1.018 102 I CA -0.011 61.045 61.300 -0.406 0.000 1.173 102 I CB 1.323 38.889 38.000 -0.724 0.000 1.326 102 I HN 0.621 nan 8.210 nan 0.000 0.462 103 M N 7.234 126.778 119.600 -0.093 0.000 2.120 103 M HA 0.435 4.914 4.480 -0.001 0.000 0.354 103 M C -0.718 175.603 176.300 0.035 0.000 1.287 103 M CA -0.057 55.205 55.300 -0.063 0.000 1.103 103 M CB 0.893 33.397 32.600 -0.161 0.000 1.623 103 M HN 0.400 nan 8.290 nan 0.000 0.471 104 L N 2.424 123.720 121.223 0.123 0.000 2.319 104 L HA 0.491 4.830 4.340 -0.001 0.000 0.267 104 L C 0.124 177.192 176.870 0.330 0.000 1.011 104 L CA -1.164 53.822 54.840 0.243 0.000 0.818 104 L CB 1.721 43.854 42.059 0.123 0.000 1.316 104 L HN 0.660 nan 8.230 nan 0.000 0.432 105 D N 0.841 121.392 120.400 0.252 0.000 2.384 105 D HA -0.012 4.627 4.640 -0.001 0.000 0.244 105 D C 0.901 177.220 176.300 0.031 0.000 1.251 105 D CA -0.487 53.508 54.000 -0.009 0.000 0.961 105 D CB 0.778 41.375 40.800 -0.339 0.000 1.116 105 D HN 0.446 nan 8.370 nan 0.000 0.484 106 M N 0.873 120.467 119.600 -0.009 0.000 2.106 106 M HA -0.206 4.274 4.480 -0.001 0.000 0.259 106 M C 1.888 178.205 176.300 0.028 0.000 1.068 106 M CA 2.227 57.540 55.300 0.022 0.000 1.100 106 M CB -0.677 31.923 32.600 0.000 0.000 1.351 106 M HN 0.544 nan 8.290 nan 0.000 0.404 107 S N -1.188 114.510 115.700 -0.003 0.000 2.603 107 S HA 0.079 4.548 4.470 -0.001 0.000 0.220 107 S C 0.965 175.589 174.600 0.041 0.000 0.967 107 S CA 0.376 58.582 58.200 0.009 0.000 0.920 107 S CB -0.808 62.379 63.200 -0.022 0.000 0.773 107 S HN 0.627 nan 8.310 nan 0.000 0.529 108 M N 0.550 120.189 119.600 0.066 0.000 2.360 108 M HA -0.232 4.248 4.480 -0.001 0.000 0.202 108 M C 0.428 176.778 176.300 0.084 0.000 0.390 108 M CA 1.148 56.514 55.300 0.110 0.000 0.470 108 M CB -1.975 30.728 32.600 0.172 0.000 1.637 108 M HN 0.802 nan 8.290 nan 0.000 0.885 109 Q N -1.813 118.006 119.800 0.032 0.000 2.103 109 Q HA 0.333 4.673 4.340 -0.001 0.000 0.219 109 Q C -0.110 175.863 176.000 -0.044 0.000 0.784 109 Q CA -0.242 55.554 55.803 -0.012 0.000 1.014 109 Q CB 0.909 29.643 28.738 -0.006 0.000 1.183 109 Q HN 0.683 nan 8.270 nan 0.000 0.469 110 Q N 1.116 120.929 119.800 0.021 0.000 2.315 110 Q HA 0.592 4.932 4.340 -0.001 0.000 0.273 110 Q C -1.212 174.989 176.000 0.334 0.000 1.053 110 Q CA -0.843 55.035 55.803 0.125 0.000 0.817 110 Q CB 2.799 31.571 28.738 0.057 0.000 1.326 110 Q HN 0.438 nan 8.270 nan 0.000 0.423 111 C N -1.157 118.335 119.300 0.321 0.000 2.889 111 C HA 0.876 5.335 4.460 -0.001 0.000 0.307 111 C C -0.218 174.764 174.990 -0.014 0.000 1.251 111 C CA -0.779 58.368 59.018 0.215 0.000 1.593 111 C CB 0.776 28.612 27.740 0.160 0.000 2.104 111 C HN 0.627 nan 8.230 nan 0.000 0.476 112 V N 2.897 122.628 119.914 -0.306 0.000 2.432 112 V HA 0.547 4.667 4.120 -0.001 0.000 0.275 112 V C 0.102 175.967 176.094 -0.381 0.000 1.043 112 V CA -0.036 61.887 62.300 -0.629 0.000 0.925 112 V CB 0.892 32.175 31.823 -0.901 0.000 0.985 112 V HN 0.820 nan 8.190 nan 0.000 0.466 113 L N 4.699 125.688 121.223 -0.389 0.000 2.371 113 L HA 0.752 5.092 4.340 -0.001 0.000 0.262 113 L C -0.932 175.948 176.870 0.017 0.000 1.006 113 L CA -0.907 53.780 54.840 -0.255 0.000 0.818 113 L CB 2.551 44.314 42.059 -0.494 0.000 1.354 113 L HN 0.323 nan 8.230 nan 0.000 0.415 114 V N 1.660 121.620 119.914 0.076 0.000 2.656 114 V HA 0.472 4.591 4.120 -0.001 0.000 0.307 114 V C -0.626 175.405 176.094 -0.105 0.000 1.051 114 V CA -0.699 61.607 62.300 0.010 0.000 0.893 114 V CB 2.282 34.060 31.823 -0.075 0.000 0.999 114 V HN 0.636 nan 8.190 nan 0.000 0.426 115 K N 2.526 122.707 120.400 -0.364 0.000 2.397 115 K HA 0.706 5.025 4.320 -0.001 0.000 0.253 115 K C 0.237 176.601 176.600 -0.394 0.000 0.932 115 K CA -0.397 55.495 56.287 -0.658 0.000 0.795 115 K CB 1.957 33.516 32.500 -1.569 0.000 1.159 115 K HN 0.864 nan 8.250 nan 0.000 0.424 116 G N 2.591 111.196 108.800 -0.325 0.000 2.653 116 G HA2 0.111 4.070 3.960 -0.001 0.000 0.265 116 G HA3 0.111 4.070 3.960 -0.001 0.000 0.265 116 G C -0.536 174.257 174.900 -0.178 0.000 1.237 116 G CA -0.757 44.223 45.100 -0.199 0.000 0.946 116 G HN 0.717 nan 8.290 nan 0.000 0.522 117 W N -1.191 119.997 121.300 -0.187 0.000 2.436 117 W HA 0.709 5.369 4.660 -0.001 0.000 0.347 117 W C 0.061 176.495 176.519 -0.141 0.000 1.136 117 W CA -1.120 56.130 57.345 -0.158 0.000 1.286 117 W CB 1.128 30.520 29.460 -0.113 0.000 1.253 117 W HN 0.652 nan 8.180 nan 0.000 0.617 118 K N 0.850 121.020 120.400 -0.384 0.000 3.421 118 K HA -0.027 4.293 4.320 -0.001 0.000 0.219 118 K C 0.922 177.329 176.600 -0.322 0.000 0.946 118 K CA 0.713 56.606 56.287 -0.657 0.000 0.994 118 K CB -1.371 30.521 32.500 -1.015 0.000 1.580 118 K HN 0.833 nan 8.250 nan 0.000 0.706 119 A N -0.028 122.659 122.820 -0.222 0.000 4.414 119 A HA -0.333 3.986 4.320 -0.001 0.000 0.259 119 A C 1.224 178.721 177.584 -0.146 0.000 0.774 119 A CA 2.997 54.947 52.037 -0.146 0.000 1.184 119 A CB -2.295 16.655 19.000 -0.083 0.000 1.070 119 A HN 0.798 nan 8.150 nan 0.000 0.747 120 S N -0.688 114.897 115.700 -0.191 0.000 2.575 120 S HA 0.403 4.873 4.470 -0.001 0.000 0.215 120 S C 0.518 175.008 174.600 -0.184 0.000 0.966 120 S CA 1.109 59.217 58.200 -0.154 0.000 0.911 120 S CB -0.266 62.838 63.200 -0.159 0.000 0.780 120 S HN 0.902 nan 8.310 nan 0.000 0.514 121 S N 1.464 117.007 115.700 -0.261 0.000 2.433 121 S HA 0.673 5.142 4.470 -0.001 0.000 0.310 121 S C 0.196 174.626 174.600 -0.282 0.000 1.097 121 S CA -0.653 57.373 58.200 -0.292 0.000 1.103 121 S CB 1.290 64.268 63.200 -0.369 0.000 0.992 121 S HN 0.573 nan 8.310 nan 0.000 0.469 122 G N 1.978 110.665 108.800 -0.189 0.000 2.400 122 G HA2 0.463 4.422 3.960 -0.001 0.000 0.301 122 G HA3 0.463 4.422 3.960 -0.001 0.000 0.301 122 G C -0.613 174.177 174.900 -0.184 0.000 1.154 122 G CA -0.858 44.140 45.100 -0.171 0.000 0.852 122 G HN 0.702 nan 8.290 nan 0.000 0.511 123 W N 0.099 121.261 121.300 -0.230 0.000 2.582 123 W HA 0.319 4.978 4.660 -0.001 0.000 0.336 123 W C 0.929 177.375 176.519 -0.121 0.000 1.152 123 W CA 1.429 58.651 57.345 -0.205 0.000 1.347 123 W CB 0.418 29.702 29.460 -0.293 0.000 1.173 123 W HN 0.744 nan 8.180 nan 0.000 0.575 124 G N 1.105 109.947 108.800 0.070 0.000 2.646 124 G HA2 0.593 4.552 3.960 -0.001 0.000 0.291 124 G HA3 0.593 4.552 3.960 -0.001 0.000 0.291 124 G C -1.814 172.977 174.900 -0.182 0.000 1.445 124 G CA -1.424 43.638 45.100 -0.063 0.000 0.814 124 G HN 0.276 nan 8.290 nan 0.000 0.495 125 F N 0.668 120.586 119.950 -0.054 0.000 2.459 125 F HA 0.355 4.881 4.527 -0.001 0.000 0.346 125 F C -1.579 174.158 175.800 -0.104 0.000 1.128 125 F CA -1.332 56.586 58.000 -0.136 0.000 1.268 125 F CB 1.004 39.859 39.000 -0.241 0.000 1.161 125 F HN 0.056 nan 8.300 nan 0.000 0.583 126 P HA 0.117 nan 4.420 nan 0.000 0.267 126 P C -1.228 176.095 177.300 0.039 0.000 1.209 126 P CA -0.100 63.020 63.100 0.033 0.000 0.763 126 P CB 0.462 32.170 31.700 0.014 0.000 0.816 127 K N 1.466 121.886 120.400 0.035 0.000 2.625 127 K HA 0.804 5.124 4.320 -0.001 0.000 0.284 127 K C -1.355 175.265 176.600 0.033 0.000 0.984 127 K CA -1.013 55.293 56.287 0.032 0.000 0.865 127 K CB 1.308 33.823 32.500 0.025 0.000 1.468 127 K HN 0.534 nan 8.250 nan 0.000 0.407 128 G N 1.115 109.934 108.800 0.033 0.000 2.495 128 G HA2 0.306 4.266 3.960 -0.001 0.000 0.294 128 G HA3 0.306 4.266 3.960 -0.001 0.000 0.294 128 G C -1.716 173.200 174.900 0.028 0.000 1.397 128 G CA -0.989 44.128 45.100 0.029 0.000 0.790 128 G HN 0.588 nan 8.290 nan 0.000 0.486 129 K N -0.791 119.624 120.400 0.024 0.000 2.187 129 K HA 0.457 4.776 4.320 -0.001 0.000 0.247 129 K C -0.075 176.538 176.600 0.022 0.000 1.019 129 K CA -0.230 56.069 56.287 0.021 0.000 0.893 129 K CB 0.450 32.961 32.500 0.018 0.000 1.025 129 K HN 0.305 nan 8.250 nan 0.000 0.500 130 I N 2.231 122.812 120.570 0.019 0.000 2.331 130 I HA 0.068 4.237 4.170 -0.001 0.000 0.292 130 I C -0.268 175.858 176.117 0.016 0.000 0.998 130 I CA -0.477 60.834 61.300 0.018 0.000 1.267 130 I CB 1.517 39.525 38.000 0.014 0.000 1.386 130 I HN 0.619 nan 8.210 nan 0.000 0.476 131 D N 6.129 126.538 120.400 0.016 0.000 2.372 131 D HA 0.055 4.694 4.640 -0.001 0.000 0.243 131 D C 0.034 176.340 176.300 0.010 0.000 1.121 131 D CA -0.210 53.798 54.000 0.013 0.000 0.898 131 D CB 0.710 41.519 40.800 0.014 0.000 1.202 131 D HN 0.409 nan 8.370 nan 0.000 0.428 132 K N 2.131 122.537 120.400 0.009 0.000 2.543 132 K HA -0.149 4.171 4.320 -0.001 0.000 0.279 132 K C -0.417 176.186 176.600 0.006 0.000 1.001 132 K CA 0.131 56.423 56.287 0.008 0.000 1.088 132 K CB 0.472 32.976 32.500 0.007 0.000 0.863 132 K HN 0.442 nan 8.250 nan 0.000 0.488 133 D N -0.388 120.015 120.400 0.005 0.000 2.921 133 D HA -0.228 4.411 4.640 -0.001 0.000 0.202 133 D C 0.048 176.349 176.300 0.002 0.000 1.082 133 D CA 1.808 55.810 54.000 0.003 0.000 1.014 133 D CB -0.762 40.039 40.800 0.002 0.000 1.120 133 D HN 0.882 nan 8.370 nan 0.000 0.416 134 E N 0.603 120.805 120.200 0.003 0.000 2.392 134 E HA 0.239 4.588 4.350 -0.001 0.000 0.264 134 E C -0.030 176.572 176.600 0.003 0.000 1.024 134 E CA -0.003 56.399 56.400 0.002 0.000 0.903 134 E CB 0.733 30.437 29.700 0.006 0.000 0.963 134 E HN 0.074 nan 8.360 nan 0.000 0.432 135 S N 2.587 118.287 115.700 -0.001 0.000 2.632 135 S HA 0.048 4.518 4.470 -0.001 0.000 0.271 135 S C 0.488 175.096 174.600 0.013 0.000 1.260 135 S CA -0.695 57.507 58.200 0.002 0.000 1.010 135 S CB 0.895 64.092 63.200 -0.006 0.000 0.965 135 S HN 0.595 nan 8.310 nan 0.000 0.534 136 D N 2.171 122.590 120.400 0.032 0.000 2.103 136 D HA -0.134 4.506 4.640 -0.001 0.000 0.190 136 D C 2.107 178.479 176.300 0.119 0.000 0.997 136 D CA 1.370 55.424 54.000 0.089 0.000 0.833 136 D CB -0.745 40.112 40.800 0.096 0.000 0.961 136 D HN 0.352 nan 8.370 nan 0.000 0.447 137 V N 1.630 121.535 119.914 -0.014 0.000 2.332 137 V HA -0.221 3.898 4.120 -0.001 0.000 0.248 137 V C 1.962 177.960 176.094 -0.161 0.000 1.055 137 V CA 1.832 63.951 62.300 -0.301 0.000 1.038 137 V CB -0.432 31.204 31.823 -0.310 0.000 0.651 137 V HN 0.085 nan 8.190 nan 0.000 0.450 138 D N -0.958 119.396 120.400 -0.075 0.000 2.178 138 D HA -0.157 4.482 4.640 -0.001 0.000 0.202 138 D C 2.140 178.429 176.300 -0.018 0.000 0.974 138 D CA 1.556 55.526 54.000 -0.049 0.000 0.841 138 D CB -0.314 40.465 40.800 -0.035 0.000 0.953 138 D HN 0.553 nan 8.370 nan 0.000 0.478 139 C N 0.773 120.077 119.300 0.008 0.000 2.466 139 C HA 0.110 4.569 4.460 -0.001 0.000 0.278 139 C C 2.863 177.882 174.990 0.048 0.000 1.288 139 C CA 1.194 60.231 59.018 0.032 0.000 1.722 139 C CB -0.943 26.822 27.740 0.043 0.000 2.017 139 C HN 0.309 nan 8.230 nan 0.000 0.488 140 A N 0.619 123.477 122.820 0.063 0.000 1.883 140 A HA -0.100 4.220 4.320 -0.001 0.000 0.217 140 A C 2.079 179.694 177.584 0.052 0.000 1.186 140 A CA 2.053 54.142 52.037 0.087 0.000 0.624 140 A CB -0.785 18.310 19.000 0.159 0.000 0.822 140 A HN 0.655 nan 8.150 nan 0.000 0.444 141 I N -0.999 119.571 120.570 -0.001 0.000 2.208 141 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 141 I C 2.735 178.892 176.117 0.066 0.000 1.097 141 I CA 1.854 63.161 61.300 0.012 0.000 1.363 141 I CB -0.253 37.721 38.000 -0.044 0.000 1.051 141 I HN 0.385 nan 8.210 nan 0.000 0.413 142 R N 0.629 121.164 120.500 0.057 0.000 2.062 142 R HA -0.154 4.185 4.340 -0.001 0.000 0.229 142 R C 2.288 178.668 176.300 0.134 0.000 1.128 142 R CA 1.238 57.396 56.100 0.097 0.000 0.960 142 R CB -0.064 30.272 30.300 0.061 0.000 0.855 142 R HN 0.211 nan 8.270 nan 0.000 0.432 143 E N 0.315 120.571 120.200 0.093 0.000 2.058 143 E HA -0.172 4.177 4.350 -0.001 0.000 0.194 143 E C 2.058 178.711 176.600 0.088 0.000 0.997 143 E CA 1.437 57.884 56.400 0.078 0.000 0.801 143 E CB -0.274 29.462 29.700 0.060 0.000 0.746 143 E HN 0.201 nan 8.360 nan 0.000 0.450 144 V N 0.752 120.735 119.914 0.114 0.000 2.287 144 V HA -0.285 3.835 4.120 -0.001 0.000 0.248 144 V C 2.248 178.446 176.094 0.174 0.000 1.053 144 V CA 2.104 64.488 62.300 0.141 0.000 1.027 144 V CB -0.732 31.203 31.823 0.188 0.000 0.646 144 V HN 0.295 nan 8.190 nan 0.000 0.447 145 Y N 1.102 121.447 120.300 0.075 0.000 2.114 145 Y HA -0.267 4.282 4.550 -0.001 0.000 0.284 145 Y C 2.615 178.551 175.900 0.060 0.000 1.143 145 Y CA 2.279 60.416 58.100 0.062 0.000 1.135 145 Y CB -0.137 38.332 38.460 0.015 0.000 0.980 145 Y HN 0.329 nan 8.280 nan 0.000 0.499 146 E N -0.071 120.126 120.200 -0.005 0.000 2.085 146 E HA -0.229 4.121 4.350 -0.001 0.000 0.194 146 E C 2.013 178.555 176.600 -0.097 0.000 0.994 146 E CA 1.658 58.007 56.400 -0.085 0.000 0.801 146 E CB -0.139 29.577 29.700 0.027 0.000 0.743 146 E HN 0.656 nan 8.360 nan 0.000 0.453 147 E N -0.672 119.505 120.200 -0.040 0.000 2.230 147 E HA -0.029 4.321 4.350 -0.001 0.000 0.192 147 E C 1.331 177.906 176.600 -0.040 0.000 0.987 147 E CA 0.842 57.219 56.400 -0.038 0.000 0.841 147 E CB 0.370 30.056 29.700 -0.024 0.000 0.783 147 E HN 0.068 nan 8.360 nan 0.000 0.481 148 T N -1.902 112.646 114.554 -0.010 0.000 2.966 148 T HA 0.185 4.534 4.350 -0.001 0.000 0.254 148 T C 1.121 175.936 174.700 0.191 0.000 0.961 148 T CA 0.558 62.707 62.100 0.081 0.000 0.915 148 T CB 1.046 69.978 68.868 0.105 0.000 1.186 148 T HN 0.327 nan 8.240 nan 0.000 0.505 149 G N 1.653 110.448 108.800 -0.008 0.000 2.234 149 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.260 149 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.260 149 G C 0.081 175.064 174.900 0.139 0.000 0.987 149 G CA 0.185 45.230 45.100 -0.092 0.000 0.625 149 G HN 0.559 nan 8.290 nan 0.000 0.532 150 F N 2.424 122.463 119.950 0.149 0.000 2.411 150 F HA 0.582 5.109 4.527 -0.001 0.000 0.355 150 F C 0.157 176.108 175.800 0.251 0.000 1.117 150 F CA -1.083 57.037 58.000 0.199 0.000 1.139 150 F CB 1.131 40.263 39.000 0.219 0.000 1.120 150 F HN 0.036 nan 8.300 nan 0.000 0.493 151 D N 5.548 125.668 120.400 -0.467 0.000 2.325 151 D HA 0.095 4.734 4.640 -0.001 0.000 0.251 151 D C 0.468 176.356 176.300 -0.686 0.000 1.196 151 D CA -0.418 53.361 54.000 -0.368 0.000 0.866 151 D CB 0.640 41.270 40.800 -0.284 0.000 1.101 151 D HN 0.651 nan 8.370 nan 0.000 0.476 152 C N 2.153 121.331 119.300 -0.203 0.000 2.884 152 C HA 0.287 4.746 4.460 -0.001 0.000 0.287 152 C C 1.868 176.859 174.990 0.003 0.000 1.310 152 C CA 0.107 59.149 59.018 0.039 0.000 1.725 152 C CB -1.503 26.449 27.740 0.353 0.000 2.060 152 C HN 0.497 nan 8.230 nan 0.000 0.618 153 S N 2.158 117.812 115.700 -0.077 0.000 2.442 153 S HA -0.149 4.321 4.470 -0.001 0.000 0.236 153 S C 1.683 176.258 174.600 -0.042 0.000 1.007 153 S CA 1.604 59.763 58.200 -0.068 0.000 0.965 153 S CB -0.686 62.458 63.200 -0.093 0.000 0.773 153 S HN 0.914 nan 8.310 nan 0.000 0.504 154 S N 0.859 116.541 115.700 -0.030 0.000 2.528 154 S HA 0.260 4.729 4.470 -0.001 0.000 0.219 154 S C 1.640 176.264 174.600 0.041 0.000 0.985 154 S CA -0.334 57.865 58.200 -0.001 0.000 0.914 154 S CB -0.064 63.132 63.200 -0.006 0.000 0.776 154 S HN 0.463 nan 8.310 nan 0.000 0.526 155 R N -0.306 120.237 120.500 0.072 0.000 2.394 155 R HA 0.460 4.800 4.340 -0.001 0.000 0.220 155 R C 0.338 176.695 176.300 0.095 0.000 0.887 155 R CA -0.213 55.953 56.100 0.110 0.000 1.034 155 R CB 0.294 30.703 30.300 0.181 0.000 1.179 155 R HN 0.386 nan 8.270 nan 0.000 0.561 156 I N 2.306 122.910 120.570 0.057 0.000 2.710 156 I HA -0.075 4.095 4.170 -0.001 0.000 0.286 156 I C -0.615 175.508 176.117 0.011 0.000 1.181 156 I CA 0.429 61.733 61.300 0.007 0.000 1.430 156 I CB 0.407 38.343 38.000 -0.107 0.000 1.367 156 I HN 0.008 nan 8.210 nan 0.000 0.577 157 N N 8.680 127.420 118.700 0.066 0.000 2.491 157 N HA 0.413 5.152 4.740 -0.001 0.000 0.274 157 N C -2.222 173.414 175.510 0.210 0.000 1.023 157 N CA -2.234 50.893 53.050 0.129 0.000 0.902 157 N CB 1.927 40.527 38.487 0.187 0.000 1.267 157 N HN 0.243 nan 8.380 nan 0.000 0.503 158 P HA 0.042 nan 4.420 nan 0.000 0.225 158 P C 0.256 177.843 177.300 0.478 0.000 1.148 158 P CA 1.074 64.333 63.100 0.264 0.000 0.779 158 P CB 0.418 32.200 31.700 0.136 0.000 0.780 159 N N -1.097 117.818 118.700 0.359 0.000 2.373 159 N HA 0.014 4.754 4.740 -0.001 0.000 0.181 159 N C 0.048 175.693 175.510 0.225 0.000 1.082 159 N CA 0.289 53.523 53.050 0.307 0.000 0.885 159 N CB 0.194 38.785 38.487 0.172 0.000 0.977 159 N HN 0.167 nan 8.380 nan 0.000 0.462 160 E N 0.495 120.905 120.200 0.350 0.000 2.145 160 E HA 0.343 4.693 4.350 -0.001 0.000 0.262 160 E C -1.241 175.548 176.600 0.315 0.000 0.883 160 E CA -0.521 56.058 56.400 0.299 0.000 0.748 160 E CB 0.981 30.954 29.700 0.457 0.000 1.140 160 E HN 0.139 nan 8.360 nan 0.000 0.417 161 F N 0.101 120.104 119.950 0.088 0.000 2.858 161 F HA 0.583 5.109 4.527 -0.001 0.000 0.319 161 F C -1.767 173.967 175.800 -0.110 0.000 1.166 161 F CA -1.257 56.646 58.000 -0.162 0.000 0.899 161 F CB 0.992 39.735 39.000 -0.429 0.000 1.332 161 F HN 0.136 nan 8.300 nan 0.000 0.461 162 I N 1.902 122.556 120.570 0.139 0.000 2.436 162 I HA 0.352 4.521 4.170 -0.001 0.000 0.289 162 I C -1.286 175.007 176.117 0.294 0.000 1.010 162 I CA -0.565 60.841 61.300 0.177 0.000 1.098 162 I CB 1.675 39.768 38.000 0.155 0.000 1.266 162 I HN 0.459 nan 8.210 nan 0.000 0.434 163 D N 7.545 128.114 120.400 0.282 0.000 2.175 163 D HA 0.672 5.311 4.640 -0.001 0.000 0.248 163 D C -0.580 175.759 176.300 0.065 0.000 1.047 163 D CA -0.155 53.944 54.000 0.165 0.000 0.883 163 D CB 2.167 43.059 40.800 0.153 0.000 1.180 163 D HN 0.429 nan 8.370 nan 0.000 0.438 164 M N 0.409 120.024 119.600 0.024 0.000 2.373 164 M HA 0.203 4.682 4.480 -0.001 0.000 0.290 164 M C -1.687 174.583 176.300 -0.050 0.000 1.143 164 M CA -0.403 54.845 55.300 -0.087 0.000 0.949 164 M CB 1.875 34.280 32.600 -0.325 0.000 1.756 164 M HN 0.108 nan 8.290 nan 0.000 0.494 165 T N 5.073 119.591 114.554 -0.061 0.000 2.729 165 T HA 0.641 4.990 4.350 -0.001 0.000 0.296 165 T C -0.715 173.995 174.700 0.017 0.000 0.928 165 T CA -0.230 61.844 62.100 -0.043 0.000 1.045 165 T CB 0.242 69.054 68.868 -0.093 0.000 0.902 165 T HN 0.546 nan 8.240 nan 0.000 0.500 166 I N 2.478 123.068 120.570 0.033 0.000 2.656 166 I HA 0.473 4.642 4.170 -0.001 0.000 0.292 166 I C 0.408 176.524 176.117 -0.001 0.000 1.144 166 I CA -0.818 60.527 61.300 0.074 0.000 1.038 166 I CB 1.627 39.635 38.000 0.013 0.000 1.244 166 I HN 0.679 nan 8.210 nan 0.000 0.420 167 R N 5.366 125.859 120.500 -0.011 0.000 3.387 167 R HA -0.212 4.127 4.340 -0.001 0.000 0.254 167 R C 0.878 177.078 176.300 -0.167 0.000 1.006 167 R CA 1.096 57.077 56.100 -0.199 0.000 0.677 167 R CB -1.606 28.323 30.300 -0.619 0.000 1.063 167 R HN 1.647 nan 8.270 nan 0.000 0.453 168 G N -1.015 107.731 108.800 -0.091 0.000 2.162 168 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.260 168 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.260 168 G C -0.095 174.784 174.900 -0.035 0.000 0.976 168 G CA 0.752 45.814 45.100 -0.064 0.000 0.655 168 G HN 0.557 nan 8.290 nan 0.000 0.533 169 Q N -0.484 119.296 119.800 -0.033 0.000 2.348 169 Q HA 0.552 4.891 4.340 -0.001 0.000 0.271 169 Q C -0.611 175.386 176.000 -0.006 0.000 1.067 169 Q CA -0.979 54.818 55.803 -0.010 0.000 0.839 169 Q CB 1.037 29.778 28.738 0.004 0.000 1.354 169 Q HN 0.137 nan 8.270 nan 0.000 0.447 170 N N 1.185 119.882 118.700 -0.005 0.000 2.767 170 N HA 0.187 4.926 4.740 -0.001 0.000 0.238 170 N C -1.179 174.340 175.510 0.015 0.000 1.083 170 N CA -0.070 52.976 53.050 -0.007 0.000 0.964 170 N CB 0.930 39.401 38.487 -0.026 0.000 1.252 170 N HN 0.244 nan 8.380 nan 0.000 0.512 171 V N 1.997 121.951 119.914 0.066 0.000 2.555 171 V HA 0.239 4.359 4.120 -0.001 0.000 0.286 171 V C 0.849 176.995 176.094 0.088 0.000 1.044 171 V CA -0.342 62.031 62.300 0.121 0.000 1.026 171 V CB 0.727 32.750 31.823 0.334 0.000 0.981 171 V HN 0.429 nan 8.190 nan 0.000 0.480 172 R N 5.206 125.691 120.500 -0.025 0.000 2.451 172 R HA 0.570 4.909 4.340 -0.001 0.000 0.307 172 R C -1.641 174.519 176.300 -0.233 0.000 0.965 172 R CA -0.646 55.363 56.100 -0.152 0.000 0.865 172 R CB 1.057 31.134 30.300 -0.373 0.000 1.174 172 R HN 0.739 nan 8.270 nan 0.000 0.455 173 L N 5.655 126.743 121.223 -0.226 0.000 2.294 173 L HA 0.405 4.745 4.340 -0.001 0.000 0.283 173 L C -0.697 176.014 176.870 -0.265 0.000 1.015 173 L CA -0.984 53.676 54.840 -0.300 0.000 0.831 173 L CB 1.069 42.793 42.059 -0.557 0.000 1.217 173 L HN 0.583 nan 8.230 nan 0.000 0.420 174 Y N 3.482 123.734 120.300 -0.081 0.000 2.411 174 Y HA 0.193 4.742 4.550 -0.001 0.000 0.333 174 Y C 0.443 176.235 175.900 -0.180 0.000 1.186 174 Y CA 0.070 58.151 58.100 -0.032 0.000 1.381 174 Y CB 0.746 39.211 38.460 0.009 0.000 1.273 174 Y HN 0.400 nan 8.280 nan 0.000 0.546 175 I N 5.207 125.702 120.570 -0.124 0.000 2.312 175 I HA 0.264 4.433 4.170 -0.001 0.000 0.290 175 I C -0.662 175.321 176.117 -0.224 0.000 1.008 175 I CA -0.040 60.999 61.300 -0.435 0.000 1.226 175 I CB 0.529 37.828 38.000 -1.169 0.000 1.371 175 I HN 0.388 nan 8.210 nan 0.000 0.468 176 I N 8.846 129.346 120.570 -0.117 0.000 2.428 176 I HA 0.348 4.517 4.170 -0.001 0.000 0.279 176 I C -2.330 173.816 176.117 0.048 0.000 1.040 176 I CA -1.822 59.493 61.300 0.024 0.000 1.171 176 I CB 0.845 38.894 38.000 0.080 0.000 1.312 176 I HN 0.286 nan 8.210 nan 0.000 0.470 177 P HA 0.287 nan 4.420 nan 0.000 0.278 177 P C 0.709 178.094 177.300 0.141 0.000 1.266 177 P CA -0.013 63.175 63.100 0.147 0.000 0.807 177 P CB 0.972 32.818 31.700 0.243 0.000 1.094 178 G N -0.095 108.782 108.800 0.129 0.000 2.149 178 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.235 178 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.235 178 G C -0.042 174.925 174.900 0.111 0.000 1.018 178 G CA -0.533 44.630 45.100 0.106 0.000 0.728 178 G HN 0.414 nan 8.290 nan 0.000 0.508 179 I N 1.899 122.549 120.570 0.133 0.000 2.556 179 I HA 0.173 4.342 4.170 -0.001 0.000 0.284 179 I C 1.285 177.482 176.117 0.134 0.000 1.114 179 I CA -0.262 61.107 61.300 0.114 0.000 1.418 179 I CB 0.664 38.728 38.000 0.107 0.000 1.394 179 I HN 0.259 nan 8.210 nan 0.000 0.552 180 S N 6.915 122.671 115.700 0.094 0.000 2.575 180 S HA -0.003 4.466 4.470 -0.001 0.000 0.295 180 S C 1.175 175.814 174.600 0.065 0.000 1.267 180 S CA -0.440 57.797 58.200 0.062 0.000 1.074 180 S CB 0.602 63.851 63.200 0.082 0.000 0.829 180 S HN 0.579 nan 8.310 nan 0.000 0.497 181 L N 1.680 122.834 121.223 -0.114 0.000 2.552 181 L HA 0.004 4.343 4.340 -0.001 0.000 0.227 181 L C 0.395 177.179 176.870 -0.143 0.000 1.146 181 L CA 0.791 55.415 54.840 -0.361 0.000 0.858 181 L CB -0.051 41.739 42.059 -0.448 0.000 0.969 181 L HN 0.764 nan 8.230 nan 0.000 0.451 182 D N -2.658 117.723 120.400 -0.032 0.000 2.891 182 D HA 0.091 4.730 4.640 -0.001 0.000 0.312 182 D C 0.080 176.364 176.300 -0.025 0.000 1.354 182 D CA -0.347 53.653 54.000 0.000 0.000 0.838 182 D CB -0.189 40.602 40.800 -0.016 0.000 1.117 182 D HN -0.145 nan 8.370 nan 0.000 0.473 183 T N 0.844 115.367 114.554 -0.052 0.000 2.928 183 T HA 0.036 4.385 4.350 -0.001 0.000 0.305 183 T C 0.270 174.663 174.700 -0.512 0.000 1.035 183 T CA -0.175 61.779 62.100 -0.242 0.000 1.145 183 T CB 0.868 69.519 68.868 -0.363 0.000 0.963 183 T HN 0.241 nan 8.240 nan 0.000 0.545 184 R N 2.474 122.760 120.500 -0.356 0.000 2.229 184 R HA 0.415 4.755 4.340 -0.001 0.000 0.328 184 R C -1.105 175.025 176.300 -0.284 0.000 1.009 184 R CA -0.496 55.437 56.100 -0.279 0.000 0.864 184 R CB 0.293 30.547 30.300 -0.077 0.000 1.085 184 R HN 0.498 nan 8.270 nan 0.000 0.453 185 F N 2.507 122.497 119.950 0.067 0.000 2.379 185 F HA 0.390 4.916 4.527 -0.001 0.000 0.332 185 F C 0.541 176.351 175.800 0.017 0.000 1.096 185 F CA -0.395 57.627 58.000 0.036 0.000 1.105 185 F CB 1.396 40.395 39.000 -0.003 0.000 1.189 185 F HN 0.314 nan 8.300 nan 0.000 0.515 186 E N 0.218 120.532 120.200 0.190 0.000 2.367 186 E HA 0.325 4.675 4.350 -0.001 0.000 0.273 186 E C -0.983 175.623 176.600 0.010 0.000 0.903 186 E CA -0.554 55.887 56.400 0.069 0.000 0.764 186 E CB 2.003 31.713 29.700 0.016 0.000 1.252 186 E HN 0.495 nan 8.360 nan 0.000 0.446 187 S N 0.380 116.073 115.700 -0.012 0.000 2.794 187 S HA 0.210 4.680 4.470 -0.001 0.000 0.244 187 S C 0.829 175.402 174.600 -0.045 0.000 1.045 187 S CA -0.562 57.613 58.200 -0.041 0.000 1.114 187 S CB 0.306 63.492 63.200 -0.024 0.000 1.085 187 S HN 0.461 nan 8.310 nan 0.000 0.488 188 R N 1.737 122.206 120.500 -0.052 0.000 2.148 188 R HA -0.075 4.265 4.340 -0.001 0.000 0.227 188 R C 1.468 177.748 176.300 -0.033 0.000 1.103 188 R CA 1.980 58.058 56.100 -0.037 0.000 0.983 188 R CB -0.509 29.774 30.300 -0.028 0.000 0.874 188 R HN 0.675 nan 8.270 nan 0.000 0.451 189 T N -1.335 113.193 114.554 -0.044 0.000 3.148 189 T HA 0.164 4.514 4.350 -0.001 0.000 0.253 189 T C 0.664 175.353 174.700 -0.018 0.000 1.134 189 T CA 0.118 62.204 62.100 -0.024 0.000 1.051 189 T CB 0.160 69.018 68.868 -0.017 0.000 0.959 189 T HN -0.040 nan 8.240 nan 0.000 0.525 190 R N 1.242 121.726 120.500 -0.026 0.000 2.547 190 R HA 0.370 4.710 4.340 -0.001 0.000 0.280 190 R C 0.098 176.391 176.300 -0.011 0.000 1.630 190 R CA -0.263 55.827 56.100 -0.015 0.000 1.470 190 R CB 0.844 31.131 30.300 -0.021 0.000 1.178 190 R HN 0.256 nan 8.270 nan 0.000 0.591 191 K N 0.775 121.169 120.400 -0.009 0.000 2.362 191 K HA -0.146 4.174 4.320 -0.001 0.000 0.200 191 K C 0.969 177.567 176.600 -0.003 0.000 1.046 191 K CA 1.305 57.580 56.287 -0.020 0.000 0.952 191 K CB 0.376 32.858 32.500 -0.031 0.000 0.753 191 K HN 0.457 nan 8.250 nan 0.000 0.466 192 E N 0.690 120.919 120.200 0.048 0.000 2.152 192 E HA -0.048 4.301 4.350 -0.001 0.000 0.192 192 E C 0.235 176.933 176.600 0.163 0.000 0.983 192 E CA 0.448 56.941 56.400 0.156 0.000 0.818 192 E CB -0.103 29.666 29.700 0.116 0.000 0.758 192 E HN 0.203 nan 8.360 nan 0.000 0.467 193 I N 2.316 122.914 120.570 0.047 0.000 2.556 193 I HA -0.071 4.099 4.170 -0.001 0.000 0.284 193 I C 1.241 177.360 176.117 0.004 0.000 1.114 193 I CA 0.062 61.362 61.300 0.000 0.000 1.418 193 I CB 1.105 39.084 38.000 -0.034 0.000 1.394 193 I HN 0.137 nan 8.210 nan 0.000 0.552 194 S N 5.089 120.780 115.700 -0.015 0.000 2.527 194 S HA 0.239 4.708 4.470 -0.001 0.000 0.227 194 S C 0.530 175.114 174.600 -0.027 0.000 1.059 194 S CA -0.136 58.056 58.200 -0.013 0.000 0.919 194 S CB 0.384 63.597 63.200 0.022 0.000 0.805 194 S HN 0.616 nan 8.310 nan 0.000 0.500 195 K N 0.603 120.954 120.400 -0.082 0.000 2.468 195 K HA 0.626 4.946 4.320 -0.001 0.000 0.252 195 K C -1.935 174.693 176.600 0.047 0.000 0.932 195 K CA -0.619 55.667 56.287 -0.001 0.000 0.794 195 K CB 2.454 34.950 32.500 -0.006 0.000 1.241 195 K HN 0.334 nan 8.250 nan 0.000 0.428 196 I N 0.685 121.332 120.570 0.127 0.000 2.497 196 I HA 0.354 4.523 4.170 -0.001 0.000 0.284 196 I C -1.559 174.546 176.117 -0.020 0.000 1.060 196 I CA 0.181 61.496 61.300 0.025 0.000 1.071 196 I CB 1.509 39.398 38.000 -0.186 0.000 1.216 196 I HN 0.603 nan 8.210 nan 0.000 0.442 197 E N 5.070 125.271 120.200 0.001 0.000 2.383 197 E HA 0.341 4.690 4.350 -0.001 0.000 0.275 197 E C -1.894 174.663 176.600 -0.071 0.000 0.918 197 E CA -0.718 55.687 56.400 0.009 0.000 0.764 197 E CB 1.595 31.336 29.700 0.068 0.000 1.252 197 E HN 0.561 nan 8.360 nan 0.000 0.449 198 W N 2.185 123.522 121.300 0.063 0.000 2.253 198 W HA 0.154 4.813 4.660 -0.001 0.000 0.322 198 W C 0.516 177.052 176.519 0.027 0.000 1.342 198 W CA 0.221 57.599 57.345 0.055 0.000 1.218 198 W CB 0.451 29.947 29.460 0.061 0.000 1.205 198 W HN 0.272 nan 8.180 nan 0.000 0.551 199 H N 2.699 121.790 119.070 0.036 0.000 2.524 199 H HA 0.222 4.777 4.556 -0.001 0.000 0.353 199 H C -0.205 175.096 175.328 -0.045 0.000 1.136 199 H CA -1.272 54.724 56.048 -0.086 0.000 1.193 199 H CB 1.460 31.090 29.762 -0.220 0.000 1.558 199 H HN 0.257 nan 8.280 nan 0.000 0.515 200 N N 2.871 121.580 118.700 0.016 0.000 2.475 200 N HA -0.006 4.734 4.740 -0.001 0.000 0.267 200 N C 1.450 176.858 175.510 -0.171 0.000 1.169 200 N CA -0.019 52.993 53.050 -0.063 0.000 0.947 200 N CB 1.534 39.980 38.487 -0.069 0.000 1.061 200 N HN 0.497 nan 8.380 nan 0.000 0.466 201 L N 1.341 122.369 121.223 -0.325 0.000 2.043 201 L HA -0.184 4.155 4.340 -0.001 0.000 0.212 201 L C 2.147 178.581 176.870 -0.726 0.000 1.075 201 L CA 1.065 55.441 54.840 -0.774 0.000 0.752 201 L CB -0.240 41.041 42.059 -1.296 0.000 0.891 201 L HN 0.537 nan 8.230 nan 0.000 0.432 202 M N -0.712 118.687 119.600 -0.336 0.000 2.358 202 M HA -0.169 4.310 4.480 -0.001 0.000 0.264 202 M C 1.176 177.469 176.300 -0.012 0.000 1.064 202 M CA 1.357 56.649 55.300 -0.012 0.000 1.093 202 M CB -0.949 31.675 32.600 0.041 0.000 1.401 202 M HN 0.237 nan 8.290 nan 0.000 0.440 203 D N 0.324 120.679 120.400 -0.076 0.000 2.349 203 D HA 0.178 4.817 4.640 -0.001 0.000 0.215 203 D C 0.581 176.829 176.300 -0.087 0.000 1.016 203 D CA 0.164 54.136 54.000 -0.046 0.000 0.870 203 D CB 0.298 41.077 40.800 -0.036 0.000 0.917 203 D HN 0.300 nan 8.370 nan 0.000 0.524 204 L N 1.498 122.615 121.223 -0.177 0.000 2.367 204 L HA 0.135 4.474 4.340 -0.001 0.000 0.275 204 L C -1.073 175.689 176.870 -0.179 0.000 1.129 204 L CA -1.551 53.088 54.840 -0.334 0.000 0.839 204 L CB 0.549 42.358 42.059 -0.416 0.000 1.133 204 L HN -0.283 nan 8.230 nan 0.000 0.453 205 P HA -0.247 nan 4.420 nan 0.000 0.222 205 P C 1.117 178.393 177.300 -0.040 0.000 1.159 205 P CA 1.835 64.884 63.100 -0.085 0.000 0.920 205 P CB 0.027 31.681 31.700 -0.077 0.000 0.793 206 T N -6.235 108.295 114.554 -0.040 0.000 3.176 206 T HA 0.185 4.534 4.350 -0.001 0.000 0.263 206 T C 1.140 175.847 174.700 0.011 0.000 1.021 206 T CA -0.435 61.649 62.100 -0.027 0.000 0.905 206 T CB -1.034 67.787 68.868 -0.078 0.000 1.057 206 T HN -0.099 nan 8.240 nan 0.000 0.558 207 F N 2.008 121.912 119.950 -0.078 0.000 2.149 207 F HA 0.395 4.922 4.527 -0.001 0.000 0.294 207 F C 1.012 176.790 175.800 -0.036 0.000 1.095 207 F CA 0.366 58.333 58.000 -0.054 0.000 1.276 207 F CB 0.203 39.169 39.000 -0.055 0.000 1.023 207 F HN 0.017 nan 8.300 nan 0.000 0.480 208 K N 0.866 121.343 120.400 0.128 0.000 2.211 208 K HA 0.118 4.437 4.320 -0.001 0.000 0.275 208 K C 0.963 177.557 176.600 -0.009 0.000 1.024 208 K CA -0.433 55.883 56.287 0.048 0.000 0.887 208 K CB 1.713 34.277 32.500 0.106 0.000 1.084 208 K HN -0.034 nan 8.250 nan 0.000 0.463 209 K N 3.096 123.469 120.400 -0.044 0.000 2.097 209 K HA -0.314 4.005 4.320 -0.001 0.000 0.223 209 K C 0.406 176.991 176.600 -0.025 0.000 1.049 209 K CA 2.506 58.767 56.287 -0.045 0.000 0.956 209 K CB -0.124 32.353 32.500 -0.038 0.000 0.746 209 K HN 0.747 nan 8.250 nan 0.000 0.461 210 N N -0.649 118.046 118.700 -0.008 0.000 2.451 210 N HA 0.042 4.781 4.740 -0.001 0.000 0.271 210 N C -1.320 174.196 175.510 0.010 0.000 1.410 210 N CA -0.269 52.781 53.050 -0.000 0.000 0.884 210 N CB 0.585 39.072 38.487 0.000 0.000 1.332 210 N HN -0.014 nan 8.380 nan 0.000 0.498 211 K N 2.167 122.577 120.400 0.016 0.000 2.312 211 K HA 0.306 4.625 4.320 -0.001 0.000 0.287 211 K C -2.433 174.181 176.600 0.022 0.000 1.062 211 K CA -1.415 54.886 56.287 0.023 0.000 0.934 211 K CB 1.026 33.546 32.500 0.034 0.000 1.027 211 K HN 0.107 nan 8.250 nan 0.000 0.478 212 P HA 0.052 nan 4.420 nan 0.000 0.278 212 P C -0.601 176.720 177.300 0.036 0.000 1.238 212 P CA -0.527 62.590 63.100 0.029 0.000 0.794 212 P CB 0.521 32.239 31.700 0.029 0.000 0.955 213 Q N 1.316 121.142 119.800 0.043 0.000 2.288 213 Q HA 0.177 4.516 4.340 -0.001 0.000 0.258 213 Q C -0.479 175.561 176.000 0.067 0.000 0.957 213 Q CA -0.229 55.611 55.803 0.061 0.000 0.919 213 Q CB -0.293 28.489 28.738 0.074 0.000 1.185 213 Q HN 0.527 nan 8.270 nan 0.000 0.408 214 T N 0.178 114.775 114.554 0.072 0.000 2.918 214 T HA 0.222 4.572 4.350 -0.001 0.000 0.302 214 T C 0.753 175.501 174.700 0.081 0.000 1.045 214 T CA -0.695 61.444 62.100 0.066 0.000 1.114 214 T CB 0.530 69.430 68.868 0.055 0.000 0.965 214 T HN 0.742 nan 8.240 nan 0.000 0.540 215 M N 2.010 121.648 119.600 0.064 0.000 3.376 215 M HA 0.174 4.654 4.480 -0.001 0.000 0.218 215 M C 0.927 177.261 176.300 0.057 0.000 1.295 215 M CA 0.224 55.562 55.300 0.063 0.000 1.386 215 M CB -0.708 31.921 32.600 0.048 0.000 1.205 215 M HN 0.778 nan 8.290 nan 0.000 0.496 216 K N 0.542 120.982 120.400 0.066 0.000 2.501 216 K HA 0.233 4.553 4.320 -0.001 0.000 0.204 216 K C -0.998 175.637 176.600 0.057 0.000 1.067 216 K CA 0.061 56.381 56.287 0.055 0.000 1.060 216 K CB 0.705 33.233 32.500 0.048 0.000 0.873 216 K HN 0.436 nan 8.250 nan 0.000 0.540 217 N N 0.281 119.013 118.700 0.054 0.000 2.367 217 N HA 0.216 4.955 4.740 -0.001 0.000 0.278 217 N C -1.931 173.494 175.510 -0.142 0.000 1.117 217 N CA -0.733 52.289 53.050 -0.047 0.000 0.867 217 N CB 2.059 40.530 38.487 -0.027 0.000 1.649 217 N HN -0.140 nan 8.380 nan 0.000 0.479 218 K N 1.713 121.945 120.400 -0.280 0.000 2.270 218 K HA 0.526 4.845 4.320 -0.001 0.000 0.255 218 K C -1.528 174.807 176.600 -0.441 0.000 0.936 218 K CA -0.474 55.689 56.287 -0.206 0.000 0.809 218 K CB 1.585 34.037 32.500 -0.079 0.000 1.131 218 K HN 0.310 nan 8.250 nan 0.000 0.427 219 F N 1.672 121.702 119.950 0.133 0.000 2.540 219 F HA 0.266 4.792 4.527 -0.001 0.000 0.317 219 F C 0.475 176.327 175.800 0.088 0.000 1.104 219 F CA -0.823 57.235 58.000 0.097 0.000 0.913 219 F CB 0.890 39.887 39.000 -0.006 0.000 1.170 219 F HN 0.528 nan 8.300 nan 0.000 0.450 220 Y N 1.933 122.303 120.300 0.117 0.000 2.993 220 Y HA 0.281 4.830 4.550 -0.001 0.000 0.218 220 Y C 1.184 177.149 175.900 0.108 0.000 0.928 220 Y CA 0.734 58.882 58.100 0.081 0.000 0.974 220 Y CB 0.077 38.569 38.460 0.052 0.000 1.080 220 Y HN 0.407 nan 8.280 nan 0.000 0.464 221 M N 1.113 120.631 119.600 -0.136 0.000 3.443 221 M HA 0.126 4.605 4.480 -0.001 0.000 0.228 221 M C 0.190 176.603 176.300 0.188 0.000 1.227 221 M CA -0.252 54.992 55.300 -0.095 0.000 1.321 221 M CB 0.214 32.788 32.600 -0.043 0.000 1.134 221 M HN 0.243 nan 8.290 nan 0.000 0.567 222 V N -0.129 119.839 119.914 0.090 0.000 2.490 222 V HA -0.091 4.028 4.120 -0.001 0.000 0.238 222 V C 2.036 178.240 176.094 0.183 0.000 1.056 222 V CA 1.061 63.416 62.300 0.091 0.000 1.075 222 V CB -0.173 31.514 31.823 -0.226 0.000 0.746 222 V HN 0.583 nan 8.190 nan 0.000 0.479 223 I N 0.983 121.547 120.570 -0.011 0.000 2.143 223 I HA -0.256 3.914 4.170 -0.001 0.000 0.245 223 I C -0.308 175.794 176.117 -0.025 0.000 1.068 223 I CA 2.061 63.325 61.300 -0.060 0.000 1.326 223 I CB -1.698 36.205 38.000 -0.162 0.000 1.028 223 I HN 0.354 nan 8.210 nan 0.000 0.412 224 P HA -0.171 nan 4.420 nan 0.000 0.220 224 P C 1.268 178.451 177.300 -0.196 0.000 1.144 224 P CA 1.600 64.593 63.100 -0.179 0.000 0.800 224 P CB -0.137 31.398 31.700 -0.275 0.000 0.772 225 F N -2.139 117.824 119.950 0.022 0.000 2.765 225 F HA 0.169 4.695 4.527 -0.001 0.000 0.302 225 F C 1.938 177.762 175.800 0.039 0.000 1.111 225 F CA 0.229 58.238 58.000 0.015 0.000 1.359 225 F CB -0.609 38.379 39.000 -0.020 0.000 1.097 225 F HN -0.184 nan 8.300 nan 0.000 0.577 226 L N -0.720 120.618 121.223 0.193 0.000 2.131 226 L HA -0.051 4.288 4.340 -0.001 0.000 0.206 226 L C 2.688 179.604 176.870 0.076 0.000 1.087 226 L CA 0.947 55.912 54.840 0.208 0.000 0.767 226 L CB -0.817 41.380 42.059 0.231 0.000 0.917 226 L HN 0.162 nan 8.230 nan 0.000 0.441 227 A N 1.020 123.836 122.820 -0.007 0.000 1.865 227 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 227 A C -0.056 177.523 177.584 -0.009 0.000 1.191 227 A CA 1.739 53.746 52.037 -0.050 0.000 0.623 227 A CB -1.881 17.078 19.000 -0.068 0.000 0.826 227 A HN 0.265 nan 8.150 nan 0.000 0.444 228 P HA -0.124 nan 4.420 nan 0.000 0.218 228 P C 1.661 179.033 177.300 0.121 0.000 1.148 228 P CA 0.655 63.783 63.100 0.047 0.000 0.822 228 P CB -0.097 31.620 31.700 0.028 0.000 0.784 229 L N -0.460 120.848 121.223 0.142 0.000 2.005 229 L HA -0.178 4.161 4.340 -0.001 0.000 0.207 229 L C 2.289 179.301 176.870 0.237 0.000 1.072 229 L CA 1.890 56.852 54.840 0.202 0.000 0.744 229 L CB -0.508 41.683 42.059 0.220 0.000 0.895 229 L HN -0.063 nan 8.230 nan 0.000 0.433 230 K N -0.218 120.258 120.400 0.127 0.000 2.059 230 K HA -0.292 4.027 4.320 -0.001 0.000 0.212 230 K C 2.163 178.796 176.600 0.055 0.000 1.050 230 K CA 1.830 58.128 56.287 0.017 0.000 0.927 230 K CB -0.133 32.234 32.500 -0.221 0.000 0.714 230 K HN 0.193 nan 8.250 nan 0.000 0.447 231 K N -0.166 120.264 120.400 0.050 0.000 2.009 231 K HA -0.225 4.094 4.320 -0.001 0.000 0.210 231 K C 1.965 178.617 176.600 0.085 0.000 1.049 231 K CA 1.803 58.116 56.287 0.043 0.000 0.929 231 K CB -0.277 32.240 32.500 0.030 0.000 0.714 231 K HN 0.248 nan 8.250 nan 0.000 0.440 232 W N 1.650 122.940 121.300 -0.017 0.000 2.318 232 W HA -0.245 4.414 4.660 -0.001 0.000 0.313 232 W C 1.660 178.178 176.519 -0.001 0.000 1.221 232 W CA 1.971 59.306 57.345 -0.017 0.000 1.266 232 W CB -0.237 29.218 29.460 -0.009 0.000 1.150 232 W HN 0.050 nan 8.180 nan 0.000 0.496 233 I N 0.130 120.882 120.570 0.304 0.000 2.202 233 I HA -0.318 3.852 4.170 -0.001 0.000 0.242 233 I C 2.427 178.530 176.117 -0.022 0.000 1.091 233 I CA 1.595 63.001 61.300 0.177 0.000 1.368 233 I CB -0.861 37.307 38.000 0.281 0.000 1.058 233 I HN -0.086 nan 8.210 nan 0.000 0.410 234 K N 1.114 121.510 120.400 -0.008 0.000 2.034 234 K HA -0.241 4.078 4.320 -0.001 0.000 0.214 234 K C 2.191 178.725 176.600 -0.110 0.000 1.051 234 K CA 1.820 58.078 56.287 -0.048 0.000 0.931 234 K CB -0.070 32.406 32.500 -0.039 0.000 0.715 234 K HN 0.243 nan 8.250 nan 0.000 0.446 235 K N -0.050 120.251 120.400 -0.166 0.000 2.025 235 K HA -0.150 4.169 4.320 -0.001 0.000 0.207 235 K C 2.213 178.622 176.600 -0.318 0.000 1.049 235 K CA 1.087 57.237 56.287 -0.227 0.000 0.933 235 K CB -0.166 32.184 32.500 -0.249 0.000 0.714 235 K HN -0.027 nan 8.250 nan 0.000 0.438 236 R N 1.883 122.070 120.500 -0.522 0.000 2.159 236 R HA -0.075 4.264 4.340 -0.001 0.000 0.237 236 R C 1.600 177.732 176.300 -0.279 0.000 1.131 236 R CA 1.373 57.131 56.100 -0.570 0.000 0.982 236 R CB -0.424 29.232 30.300 -1.073 0.000 0.868 236 R HN 0.205 nan 8.270 nan 0.000 0.453 237 N N -0.020 118.567 118.700 -0.188 0.000 2.171 237 N HA -0.087 4.652 4.740 -0.001 0.000 0.184 237 N C 1.592 177.049 175.510 -0.090 0.000 1.021 237 N CA 1.279 54.270 53.050 -0.099 0.000 0.854 237 N CB -0.177 38.277 38.487 -0.054 0.000 0.994 237 N HN 0.150 nan 8.380 nan 0.000 0.426 238 I N 1.683 122.191 120.570 -0.102 0.000 2.163 238 I HA -0.246 3.924 4.170 -0.001 0.000 0.243 238 I C 2.237 178.301 176.117 -0.088 0.000 1.085 238 I CA 1.067 62.316 61.300 -0.086 0.000 1.347 238 I CB -0.518 37.430 38.000 -0.087 0.000 1.044 238 I HN 0.072 nan 8.210 nan 0.000 0.408 239 A N 0.013 122.761 122.820 -0.120 0.000 1.933 239 A HA -0.209 4.111 4.320 -0.001 0.000 0.218 239 A C 2.098 179.634 177.584 -0.080 0.000 1.175 239 A CA 1.846 53.819 52.037 -0.108 0.000 0.628 239 A CB -0.756 18.155 19.000 -0.148 0.000 0.814 239 A HN 0.436 nan 8.150 nan 0.000 0.444 240 N N 0.834 119.485 118.700 -0.082 0.000 2.272 240 N HA -0.086 4.653 4.740 -0.001 0.000 0.185 240 N C 0.211 175.701 175.510 -0.035 0.000 1.014 240 N CA 1.059 54.078 53.050 -0.051 0.000 0.870 240 N CB -0.235 38.226 38.487 -0.044 0.000 0.975 240 N HN 0.486 nan 8.380 nan 0.000 0.433 241 N N -0.989 117.688 118.700 -0.039 0.000 2.401 241 N HA 0.172 4.911 4.740 -0.001 0.000 0.264 241 N C 0.029 175.522 175.510 -0.029 0.000 1.238 241 N CA 0.121 53.154 53.050 -0.029 0.000 0.889 241 N CB 1.349 39.820 38.487 -0.027 0.000 1.196 241 N HN 0.066 nan 8.380 nan 0.000 0.511 242 T N -2.130 112.405 114.554 -0.032 0.000 3.608 242 T HA 0.123 4.472 4.350 -0.001 0.000 0.293 242 T C 0.877 175.561 174.700 -0.027 0.000 0.933 242 T CA 0.479 62.561 62.100 -0.030 0.000 1.081 242 T CB 0.893 69.738 68.868 -0.038 0.000 1.166 242 T HN 0.109 nan 8.240 nan 0.000 0.500 243 T N 0.478 115.014 114.554 -0.031 0.000 2.430 243 T HA 0.554 4.904 4.350 -0.001 0.000 0.149 243 T C -1.305 173.382 174.700 -0.022 0.000 0.772 243 T CA -0.355 61.730 62.100 -0.025 0.000 0.802 243 T CB 0.701 69.553 68.868 -0.027 0.000 2.639 243 T HN 0.075 nan 8.240 nan 0.000 0.360 244 K N 1.784 122.169 120.400 -0.026 0.000 2.589 244 K HA 0.216 4.535 4.320 -0.001 0.000 0.298 244 K C 0.229 176.816 176.600 -0.022 0.000 1.136 244 K CA -0.119 56.158 56.287 -0.017 0.000 1.020 244 K CB 0.487 32.986 32.500 -0.002 0.000 1.345 244 K HN 0.591 nan 8.250 nan 0.000 0.478 245 E N 3.445 123.622 120.200 -0.038 0.000 3.715 245 E HA -0.465 3.884 4.350 -0.001 0.000 0.433 245 E C -0.029 176.562 176.600 -0.016 0.000 1.656 245 E CA 2.163 58.539 56.400 -0.040 0.000 1.739 245 E CB -0.565 29.146 29.700 0.018 0.000 1.507 245 E HN 0.795 nan 8.360 nan 0.000 0.385 246 K N -0.458 119.965 120.400 0.037 0.000 10.660 246 K HA -0.299 4.021 4.320 -0.001 0.000 0.523 246 K C 1.475 178.102 176.600 0.044 0.000 0.379 246 K CA 2.162 58.482 56.287 0.055 0.000 1.947 246 K CB -1.593 30.930 32.500 0.038 0.000 0.758 246 K HN 0.533 nan 8.250 nan 0.000 1.189 247 N N 1.128 119.827 118.700 -0.001 0.000 2.381 247 N HA -0.071 4.669 4.740 -0.001 0.000 0.182 247 N C 0.589 176.069 175.510 -0.050 0.000 1.025 247 N CA 0.876 53.914 53.050 -0.019 0.000 0.888 247 N CB -0.136 38.329 38.487 -0.038 0.000 0.965 247 N HN 0.291 nan 8.380 nan 0.000 0.438 248 I N 2.432 122.961 120.570 -0.068 0.000 2.483 248 I HA 0.028 4.198 4.170 -0.001 0.000 0.291 248 I C 0.801 176.922 176.117 0.005 0.000 1.112 248 I CA 0.178 61.394 61.300 -0.141 0.000 1.350 248 I CB -0.787 36.947 38.000 -0.444 0.000 1.419 248 I HN -0.027 nan 8.210 nan 0.000 0.523 249 S N 5.964 121.598 115.700 -0.110 0.000 2.618 249 S HA 0.837 5.306 4.470 -0.001 0.000 0.277 249 S C -0.885 173.638 174.600 -0.129 0.000 1.138 249 S CA -0.702 57.344 58.200 -0.256 0.000 0.844 249 S CB 2.703 65.378 63.200 -0.875 0.000 1.127 249 S HN 0.176 nan 8.310 nan 0.000 0.474 250 V N 1.949 121.800 119.914 -0.105 0.000 2.488 250 V HA 0.498 4.618 4.120 -0.001 0.000 0.293 250 V C -1.435 174.662 176.094 0.005 0.000 1.027 250 V CA -0.542 61.752 62.300 -0.010 0.000 0.862 250 V CB 1.507 33.372 31.823 0.069 0.000 1.008 250 V HN 1.005 nan 8.190 nan 0.000 0.428 251 D N 3.685 124.092 120.400 0.012 0.000 2.427 251 D HA 0.358 4.997 4.640 -0.001 0.000 0.226 251 D C 0.779 177.083 176.300 0.006 0.000 1.076 251 D CA -0.240 53.786 54.000 0.045 0.000 0.849 251 D CB 2.189 43.029 40.800 0.066 0.000 1.052 251 D HN 0.204 nan 8.370 nan 0.000 0.515 252 V N 3.184 123.090 119.914 -0.012 0.000 2.515 252 V HA -0.127 3.992 4.120 -0.001 0.000 0.250 252 V C 1.130 177.198 176.094 -0.044 0.000 1.058 252 V CA 1.430 63.707 62.300 -0.040 0.000 1.064 252 V CB -0.151 31.624 31.823 -0.081 0.000 0.675 252 V HN 0.573 nan 8.190 nan 0.000 0.461 253 D N -0.562 119.807 120.400 -0.050 0.000 2.368 253 D HA 0.371 5.011 4.640 -0.001 0.000 0.218 253 D C 0.986 177.245 176.300 -0.069 0.000 1.112 253 D CA 0.723 54.677 54.000 -0.076 0.000 0.834 253 D CB 0.802 41.537 40.800 -0.108 0.000 0.953 253 D HN 0.475 nan 8.370 nan 0.000 0.505 254 A N 0.883 123.681 122.820 -0.037 0.000 3.748 254 A HA 0.153 4.473 4.320 -0.001 0.000 0.180 254 A C 1.357 178.929 177.584 -0.019 0.000 1.758 254 A CA 0.055 52.078 52.037 -0.023 0.000 1.736 254 A CB -0.009 18.992 19.000 0.002 0.000 1.559 254 A HN -0.187 nan 8.150 nan 0.000 0.575 255 D N 0.061 120.457 120.400 -0.008 0.000 2.087 255 D HA -0.090 4.549 4.640 -0.001 0.000 0.192 255 D C 2.182 178.476 176.300 -0.011 0.000 0.993 255 D CA 2.154 56.150 54.000 -0.007 0.000 0.828 255 D CB -0.818 39.981 40.800 -0.003 0.000 0.968 255 D HN 0.474 nan 8.370 nan 0.000 0.448 256 A N 0.347 123.160 122.820 -0.012 0.000 1.954 256 A HA -0.289 4.031 4.320 -0.001 0.000 0.222 256 A C 2.399 179.976 177.584 -0.012 0.000 1.199 256 A CA 2.644 54.674 52.037 -0.012 0.000 0.657 256 A CB -0.971 18.020 19.000 -0.014 0.000 0.823 256 A HN 0.236 nan 8.150 nan 0.000 0.463 257 S N -0.719 114.970 115.700 -0.018 0.000 2.371 257 S HA -0.100 4.369 4.470 -0.001 0.000 0.224 257 S C 2.312 176.899 174.600 -0.021 0.000 1.029 257 S CA 1.640 59.827 58.200 -0.022 0.000 0.978 257 S CB -0.367 62.809 63.200 -0.040 0.000 0.833 257 S HN 0.900 nan 8.310 nan 0.000 0.466 258 S N 1.043 116.730 115.700 -0.022 0.000 2.436 258 S HA -0.000 4.469 4.470 -0.001 0.000 0.228 258 S C 1.777 176.372 174.600 -0.009 0.000 1.014 258 S CA 0.283 58.473 58.200 -0.017 0.000 0.950 258 S CB -0.412 62.780 63.200 -0.014 0.000 0.784 258 S HN 0.466 nan 8.310 nan 0.000 0.504 259 Q N 0.644 120.440 119.800 -0.007 0.000 2.084 259 Q HA -0.010 4.329 4.340 -0.001 0.000 0.202 259 Q C 2.129 178.128 176.000 -0.003 0.000 0.978 259 Q CA 1.039 56.839 55.803 -0.004 0.000 0.844 259 Q CB -0.547 28.188 28.738 -0.005 0.000 0.898 259 Q HN 0.473 nan 8.270 nan 0.000 0.426 260 L N 0.427 121.649 121.223 -0.002 0.000 2.156 260 L HA -0.078 4.262 4.340 -0.001 0.000 0.208 260 L C 2.063 178.935 176.870 0.004 0.000 1.095 260 L CA 0.978 55.821 54.840 0.004 0.000 0.770 260 L CB -0.607 41.458 42.059 0.010 0.000 0.914 260 L HN 0.129 nan 8.230 nan 0.000 0.439 261 L N -1.435 119.786 121.223 -0.003 0.000 2.141 261 L HA -0.121 4.218 4.340 -0.001 0.000 0.209 261 L C 2.638 179.504 176.870 -0.007 0.000 1.094 261 L CA 1.771 56.606 54.840 -0.008 0.000 0.763 261 L CB -0.758 41.291 42.059 -0.016 0.000 0.908 261 L HN 0.332 nan 8.230 nan 0.000 0.437 262 S N -1.336 114.361 115.700 -0.004 0.000 2.387 262 S HA -0.109 4.361 4.470 -0.001 0.000 0.226 262 S C 1.908 176.507 174.600 -0.003 0.000 1.026 262 S CA 1.095 59.293 58.200 -0.002 0.000 0.972 262 S CB -0.290 62.909 63.200 -0.001 0.000 0.814 262 S HN 0.381 nan 8.310 nan 0.000 0.477 263 L N 1.524 122.746 121.223 -0.001 0.000 2.056 263 L HA 0.139 4.478 4.340 -0.001 0.000 0.207 263 L C 2.039 178.908 176.870 -0.002 0.000 1.078 263 L CA 1.625 56.465 54.840 -0.001 0.000 0.749 263 L CB -0.707 41.353 42.059 0.003 0.000 0.901 263 L HN 0.345 nan 8.230 nan 0.000 0.433 264 L N -0.617 120.606 121.223 -0.000 0.000 1.994 264 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 264 L C 2.512 179.372 176.870 -0.017 0.000 1.071 264 L CA 1.385 56.221 54.840 -0.005 0.000 0.745 264 L CB -0.476 41.581 42.059 -0.003 0.000 0.892 264 L HN 0.206 nan 8.230 nan 0.000 0.431 265 K N -0.684 119.706 120.400 -0.016 0.000 2.365 265 K HA 0.082 4.401 4.320 -0.001 0.000 0.197 265 K C 1.101 177.692 176.600 -0.015 0.000 1.042 265 K CA 0.064 56.340 56.287 -0.019 0.000 0.987 265 K CB 0.239 32.731 32.500 -0.013 0.000 0.779 265 K HN 0.196 nan 8.250 nan 0.000 0.484 266 S N 0.000 115.693 115.700 -0.012 0.000 2.498 266 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 266 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 266 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 266 S HN 0.000 nan 8.310 nan 0.000 0.517