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 3ee2_1_B DATA FIRST_RESID 2 DATA SEQUENCE PNYKLTYFNM RGRAEIIRYI FAYLDIQYED HRIEQADWPE IKSTLPFGKI DATA SEQUENCE PILEVDGLTL HQSLAIARYL TKNTDLAGNT EMEQCHVDAI VDTLDDFMSC DATA SEQUENCE FPWAEKKQDV KEQMFNELLT YNAPHLMQDL DTYLGGREWL IGNSVTWADF DATA SEQUENCE YWEICSTTLL VFKPDLLDNH PRLVTLRKKV QAIPAIANWI KRRPQTKL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.096 177.300 -0.339 0.000 1.155 2 P CA 0.000 62.943 63.100 -0.261 0.000 0.800 2 P CB 0.000 31.482 31.700 -0.364 0.000 0.726 3 N N -0.327 118.208 118.700 -0.276 0.000 2.422 3 N HA 0.338 5.079 4.740 0.002 0.000 0.264 3 N C -1.011 174.365 175.510 -0.224 0.000 1.063 3 N CA -0.145 52.797 53.050 -0.180 0.000 0.959 3 N CB 0.514 38.947 38.487 -0.089 0.000 1.087 3 N HN 0.231 nan 8.380 nan 0.000 0.483 4 Y N 1.582 121.882 120.300 -0.000 0.000 2.335 4 Y HA 0.285 4.836 4.550 0.002 0.000 0.338 4 Y C 0.135 176.061 175.900 0.043 0.000 0.977 4 Y CA -0.784 57.327 58.100 0.019 0.000 1.114 4 Y CB 1.515 39.912 38.460 -0.105 0.000 1.182 4 Y HN 0.283 nan 8.280 nan 0.000 0.463 5 K N 4.451 125.002 120.400 0.252 0.000 2.463 5 K HA 0.488 4.809 4.320 0.002 0.000 0.255 5 K C -2.003 174.759 176.600 0.270 0.000 0.942 5 K CA -0.881 55.537 56.287 0.218 0.000 0.814 5 K CB 1.216 33.789 32.500 0.121 0.000 1.122 5 K HN 0.625 nan 8.250 nan 0.000 0.425 6 L N 3.362 124.789 121.223 0.340 0.000 2.295 6 L HA 0.472 4.813 4.340 0.002 0.000 0.285 6 L C -1.041 176.014 176.870 0.309 0.000 1.035 6 L CA 0.352 55.381 54.840 0.315 0.000 0.806 6 L CB 1.883 44.158 42.059 0.359 0.000 1.214 6 L HN 0.607 nan 8.230 nan 0.000 0.426 7 T N 5.085 119.800 114.554 0.267 0.000 2.786 7 T HA 0.552 4.903 4.350 0.002 0.000 0.283 7 T C -1.511 173.330 174.700 0.234 0.000 0.992 7 T CA -0.118 62.139 62.100 0.262 0.000 0.954 7 T CB 0.704 69.737 68.868 0.274 0.000 0.934 7 T HN 0.518 nan 8.240 nan 0.000 0.440 8 Y N 1.837 122.103 120.300 -0.057 0.000 2.764 8 Y HA 0.589 5.140 4.550 0.002 0.000 0.331 8 Y C -1.325 174.422 175.900 -0.255 0.000 1.280 8 Y CA -2.264 55.739 58.100 -0.162 0.000 1.065 8 Y CB 0.855 39.317 38.460 0.003 0.000 1.319 8 Y HN 0.596 nan 8.280 nan 0.000 0.453 9 F N 1.358 120.864 119.950 -0.739 0.000 2.435 9 F HA 0.133 4.661 4.527 0.003 0.000 0.316 9 F C 0.958 176.645 175.800 -0.189 0.000 1.220 9 F CA -0.041 57.654 58.000 -0.508 0.000 1.241 9 F CB 0.264 38.834 39.000 -0.716 0.000 1.234 9 F HN 0.444 nan 8.300 nan 0.000 0.569 10 N N 2.818 121.577 118.700 0.099 0.000 2.895 10 N HA 0.202 4.943 4.740 0.002 0.000 0.277 10 N C -1.304 174.262 175.510 0.094 0.000 1.185 10 N CA -0.014 53.094 53.050 0.098 0.000 1.106 10 N CB -0.469 38.051 38.487 0.055 0.000 1.422 10 N HN 0.553 nan 8.380 nan 0.000 0.521 11 M N -1.004 118.701 119.600 0.175 0.000 2.773 11 M HA 0.435 4.916 4.480 0.002 0.000 0.270 11 M C 0.198 176.669 176.300 0.285 0.000 1.238 11 M CA -0.984 54.416 55.300 0.167 0.000 0.832 11 M CB 1.764 34.415 32.600 0.085 0.000 1.672 11 M HN -0.160 nan 8.290 nan 0.000 0.480 12 R N 0.812 121.421 120.500 0.182 0.000 2.056 12 R HA 0.230 4.571 4.340 0.002 0.000 0.227 12 R C 1.438 177.820 176.300 0.138 0.000 1.149 12 R CA 1.709 57.905 56.100 0.161 0.000 0.937 12 R CB -0.877 29.466 30.300 0.072 0.000 0.835 12 R HN 1.036 nan 8.270 nan 0.000 0.430 13 G N 1.151 109.999 108.800 0.081 0.000 2.660 13 G HA2 -0.405 3.556 3.960 0.002 0.000 0.338 13 G HA3 -0.405 3.556 3.960 0.002 0.000 0.338 13 G C 0.578 175.435 174.900 -0.072 0.000 1.336 13 G CA 1.008 46.133 45.100 0.042 0.000 0.990 13 G HN 0.416 nan 8.290 nan 0.000 0.537 14 R N 0.840 121.253 120.500 -0.145 0.000 2.297 14 R HA 0.356 4.697 4.340 0.002 0.000 0.197 14 R C 2.614 178.644 176.300 -0.450 0.000 0.943 14 R CA 0.863 56.831 56.100 -0.220 0.000 1.038 14 R CB -0.039 30.224 30.300 -0.061 0.000 0.957 14 R HN 0.499 nan 8.270 nan 0.000 0.484 15 A N 0.621 122.938 122.820 -0.838 0.000 2.147 15 A HA -0.043 4.278 4.320 0.002 0.000 0.211 15 A C 1.806 179.254 177.584 -0.227 0.000 1.160 15 A CA 0.436 52.121 52.037 -0.587 0.000 0.781 15 A CB 0.123 18.692 19.000 -0.719 0.000 0.842 15 A HN 0.098 nan 8.150 nan 0.000 0.475 16 E N 0.128 120.240 120.200 -0.147 0.000 2.150 16 E HA -0.146 4.205 4.350 0.002 0.000 0.193 16 E C 1.566 178.073 176.600 -0.155 0.000 0.985 16 E CA 1.053 57.423 56.400 -0.050 0.000 0.814 16 E CB -0.301 29.367 29.700 -0.053 0.000 0.752 16 E HN 0.487 nan 8.360 nan 0.000 0.466 17 I N 0.222 120.722 120.570 -0.117 0.000 2.286 17 I HA -0.188 3.983 4.170 0.002 0.000 0.248 17 I C 1.786 177.846 176.117 -0.095 0.000 1.115 17 I CA 1.235 62.511 61.300 -0.041 0.000 1.392 17 I CB -0.154 37.938 38.000 0.153 0.000 1.065 17 I HN 0.190 nan 8.210 nan 0.000 0.418 18 I N 0.128 120.575 120.570 -0.205 0.000 2.252 18 I HA -0.255 3.916 4.170 0.002 0.000 0.245 18 I C 2.583 178.457 176.117 -0.406 0.000 1.102 18 I CA 1.114 62.180 61.300 -0.389 0.000 1.385 18 I CB -0.538 37.228 38.000 -0.390 0.000 1.064 18 I HN 0.127 nan 8.210 nan 0.000 0.414 19 R N -0.180 120.179 120.500 -0.234 0.000 2.091 19 R HA -0.211 4.130 4.340 0.002 0.000 0.238 19 R C 2.380 178.492 176.300 -0.313 0.000 1.136 19 R CA 1.630 57.555 56.100 -0.292 0.000 0.959 19 R CB -0.596 29.596 30.300 -0.181 0.000 0.856 19 R HN 0.289 nan 8.270 nan 0.000 0.437 20 Y N 0.957 121.050 120.300 -0.344 0.000 2.181 20 Y HA -0.143 4.408 4.550 0.002 0.000 0.288 20 Y C 2.227 178.013 175.900 -0.189 0.000 1.146 20 Y CA 0.650 58.558 58.100 -0.320 0.000 1.164 20 Y CB -0.498 37.759 38.460 -0.338 0.000 0.982 20 Y HN -0.018 nan 8.280 nan 0.000 0.515 21 I N -1.442 119.158 120.570 0.050 0.000 2.179 21 I HA -0.350 3.821 4.170 0.002 0.000 0.242 21 I C 2.196 178.300 176.117 -0.022 0.000 1.088 21 I CA 1.494 62.813 61.300 0.032 0.000 1.357 21 I CB -0.619 37.245 38.000 -0.226 0.000 1.051 21 I HN 0.072 nan 8.210 nan 0.000 0.409 22 F N 0.682 120.498 119.950 -0.224 0.000 2.126 22 F HA -0.291 4.237 4.527 0.002 0.000 0.299 22 F C 2.660 178.393 175.800 -0.113 0.000 1.096 22 F CA 0.826 58.664 58.000 -0.270 0.000 1.255 22 F CB -0.387 38.241 39.000 -0.620 0.000 0.997 22 F HN 0.062 nan 8.300 nan 0.000 0.479 23 A N -0.274 122.571 122.820 0.042 0.000 1.865 23 A HA -0.317 4.004 4.320 0.002 0.000 0.217 23 A C 1.925 179.560 177.584 0.085 0.000 1.191 23 A CA 1.833 53.879 52.037 0.015 0.000 0.623 23 A CB -1.570 17.359 19.000 -0.118 0.000 0.826 23 A HN 0.524 nan 8.150 nan 0.000 0.444 24 Y N 0.320 120.620 120.300 0.000 0.000 2.207 24 Y HA -0.121 4.431 4.550 0.002 0.000 0.287 24 Y C 1.746 177.688 175.900 0.069 0.000 1.156 24 Y CA 1.928 60.073 58.100 0.074 0.000 1.182 24 Y CB -0.127 38.474 38.460 0.235 0.000 0.979 24 Y HN 0.211 nan 8.280 nan 0.000 0.521 25 L N 0.027 121.350 121.223 0.167 0.000 2.591 25 L HA 0.021 4.362 4.340 0.002 0.000 0.228 25 L C 0.460 177.348 176.870 0.031 0.000 1.133 25 L CA 0.732 55.617 54.840 0.075 0.000 0.880 25 L CB -0.322 41.809 42.059 0.119 0.000 1.033 25 L HN 0.138 nan 8.230 nan 0.000 0.450 26 D N 1.269 121.689 120.400 0.033 0.000 2.723 26 D HA -0.229 4.412 4.640 0.002 0.000 0.236 26 D C -0.263 176.070 176.300 0.055 0.000 1.138 26 D CA 0.645 54.663 54.000 0.030 0.000 0.676 26 D CB -0.998 39.798 40.800 -0.007 0.000 1.069 26 D HN 0.253 nan 8.370 nan 0.000 0.430 27 I N 1.227 121.853 120.570 0.093 0.000 2.330 27 I HA 0.142 4.313 4.170 0.002 0.000 0.289 27 I C 0.944 177.081 176.117 0.034 0.000 1.001 27 I CA -0.687 60.663 61.300 0.084 0.000 1.193 27 I CB 1.400 39.486 38.000 0.143 0.000 1.345 27 I HN 0.032 nan 8.210 nan 0.000 0.461 28 Q N 6.543 126.360 119.800 0.028 0.000 2.364 28 Q HA 0.198 4.539 4.340 0.002 0.000 0.267 28 Q C -1.549 174.438 176.000 -0.022 0.000 0.999 28 Q CA 0.339 56.140 55.803 -0.003 0.000 0.886 28 Q CB 1.084 29.817 28.738 -0.008 0.000 1.243 28 Q HN 0.617 nan 8.270 nan 0.000 0.415 29 Y N -1.261 118.869 120.300 -0.284 0.000 2.638 29 Y HA 0.393 4.944 4.550 0.001 0.000 0.335 29 Y C -1.242 174.578 175.900 -0.133 0.000 1.155 29 Y CA -1.267 56.651 58.100 -0.303 0.000 1.046 29 Y CB 1.004 39.004 38.460 -0.767 0.000 1.303 29 Y HN 0.515 nan 8.280 nan 0.000 0.460 30 E N 1.673 121.838 120.200 -0.058 0.000 2.223 30 E HA 0.061 4.412 4.350 0.002 0.000 0.282 30 E C -1.206 175.404 176.600 0.016 0.000 1.046 30 E CA -0.417 55.935 56.400 -0.080 0.000 0.857 30 E CB 0.604 30.315 29.700 0.018 0.000 1.055 30 E HN 0.659 nan 8.360 nan 0.000 0.409 31 D N 4.195 124.515 120.400 -0.134 0.000 2.522 31 D HA -0.009 4.632 4.640 0.002 0.000 0.218 31 D C -0.789 175.634 176.300 0.206 0.000 1.149 31 D CA -0.144 53.913 54.000 0.096 0.000 0.981 31 D CB -0.223 40.570 40.800 -0.011 0.000 1.041 31 D HN 0.475 nan 8.370 nan 0.000 0.518 32 H N 3.469 122.624 119.070 0.141 0.000 2.742 32 H HA 0.273 4.830 4.556 0.002 0.000 0.302 32 H C -0.373 175.034 175.328 0.132 0.000 1.069 32 H CA -0.384 55.731 56.048 0.111 0.000 1.446 32 H CB 0.547 30.366 29.762 0.096 0.000 1.462 32 H HN 0.202 nan 8.280 nan 0.000 0.499 33 R N 6.585 126.963 120.500 -0.204 0.000 2.288 33 R HA 0.240 4.581 4.340 0.002 0.000 0.326 33 R C 0.127 176.230 176.300 -0.328 0.000 0.959 33 R CA -0.699 55.290 56.100 -0.186 0.000 0.834 33 R CB 1.271 31.576 30.300 0.009 0.000 1.157 33 R HN 0.579 nan 8.270 nan 0.000 0.470 34 I N -1.444 118.925 120.570 -0.335 0.000 2.823 34 I HA 0.251 4.422 4.170 0.002 0.000 0.290 34 I C -0.009 176.092 176.117 -0.027 0.000 1.091 34 I CA -0.466 60.699 61.300 -0.224 0.000 1.365 34 I CB 0.817 38.735 38.000 -0.137 0.000 1.427 34 I HN 0.403 nan 8.210 nan 0.000 0.583 35 E N 3.450 123.671 120.200 0.036 0.000 2.289 35 E HA 0.035 4.386 4.350 0.002 0.000 0.278 35 E C 0.339 177.024 176.600 0.141 0.000 1.032 35 E CA -0.410 56.037 56.400 0.078 0.000 0.854 35 E CB 1.150 30.894 29.700 0.074 0.000 1.046 35 E HN 0.629 nan 8.360 nan 0.000 0.409 36 Q N 1.921 121.809 119.800 0.147 0.000 2.217 36 Q HA -0.239 4.102 4.340 0.002 0.000 0.209 36 Q C 1.811 177.941 176.000 0.216 0.000 0.988 36 Q CA 1.659 57.578 55.803 0.194 0.000 0.878 36 Q CB -0.098 28.690 28.738 0.083 0.000 0.909 36 Q HN 0.664 nan 8.270 nan 0.000 0.424 37 A N 0.743 123.651 122.820 0.146 0.000 2.067 37 A HA -0.141 4.180 4.320 0.002 0.000 0.219 37 A C 1.310 178.975 177.584 0.136 0.000 1.158 37 A CA 1.383 53.495 52.037 0.126 0.000 0.661 37 A CB -0.054 18.996 19.000 0.083 0.000 0.801 37 A HN 0.210 nan 8.150 nan 0.000 0.452 38 D N -1.681 118.812 120.400 0.156 0.000 2.339 38 D HA -0.060 4.581 4.640 0.002 0.000 0.217 38 D C 1.374 177.777 176.300 0.172 0.000 1.050 38 D CA -0.184 53.895 54.000 0.131 0.000 0.856 38 D CB -0.357 40.514 40.800 0.119 0.000 0.922 38 D HN 0.754 nan 8.370 nan 0.000 0.518 39 W N 2.327 123.665 121.300 0.064 0.000 2.317 39 W HA -0.146 4.515 4.660 0.002 0.000 0.318 39 W C -1.296 175.257 176.519 0.057 0.000 1.227 39 W CA 1.096 58.488 57.345 0.077 0.000 1.269 39 W CB -1.076 28.493 29.460 0.181 0.000 1.155 39 W HN 0.027 nan 8.180 nan 0.000 0.484 40 P HA -0.202 nan 4.420 nan 0.000 0.216 40 P C 1.376 178.489 177.300 -0.312 0.000 1.150 40 P CA 2.212 65.117 63.100 -0.324 0.000 0.843 40 P CB -0.368 31.270 31.700 -0.103 0.000 0.787 41 E N -0.632 119.461 120.200 -0.179 0.000 2.031 41 E HA -0.157 4.194 4.350 0.002 0.000 0.193 41 E C 2.009 178.506 176.600 -0.173 0.000 0.994 41 E CA 1.083 57.403 56.400 -0.134 0.000 0.800 41 E CB -0.558 29.108 29.700 -0.056 0.000 0.752 41 E HN 0.204 nan 8.360 nan 0.000 0.447 42 I N 1.243 121.711 120.570 -0.170 0.000 2.286 42 I HA -0.266 3.905 4.170 0.002 0.000 0.248 42 I C 2.564 178.505 176.117 -0.294 0.000 1.115 42 I CA 1.042 62.260 61.300 -0.137 0.000 1.392 42 I CB -0.150 37.855 38.000 0.010 0.000 1.065 42 I HN 0.024 nan 8.210 nan 0.000 0.418 43 K N 0.895 120.903 120.400 -0.654 0.000 2.211 43 K HA -0.154 4.167 4.320 0.002 0.000 0.203 43 K C 1.993 178.367 176.600 -0.376 0.000 1.050 43 K CA 1.665 57.474 56.287 -0.796 0.000 0.945 43 K CB -0.041 31.609 32.500 -1.417 0.000 0.732 43 K HN 0.387 nan 8.250 nan 0.000 0.451 44 S N -0.359 115.168 115.700 -0.289 0.000 2.593 44 S HA -0.039 4.432 4.470 0.002 0.000 0.217 44 S C 1.413 175.928 174.600 -0.142 0.000 0.966 44 S CA 0.681 58.769 58.200 -0.186 0.000 0.914 44 S CB 0.046 63.154 63.200 -0.153 0.000 0.776 44 S HN 0.424 nan 8.310 nan 0.000 0.523 45 T N -0.505 113.967 114.554 -0.136 0.000 3.069 45 T HA 0.425 4.776 4.350 0.002 0.000 0.252 45 T C 0.330 174.974 174.700 -0.094 0.000 1.053 45 T CA -0.484 61.558 62.100 -0.097 0.000 0.964 45 T CB -0.385 68.443 68.868 -0.066 0.000 1.005 45 T HN 0.332 nan 8.240 nan 0.000 0.532 46 L N 2.202 123.360 121.223 -0.108 0.000 2.343 46 L HA 0.409 4.750 4.340 0.002 0.000 0.275 46 L C -0.950 175.820 176.870 -0.167 0.000 1.056 46 L CA -2.504 52.288 54.840 -0.081 0.000 0.804 46 L CB 1.376 43.429 42.059 -0.009 0.000 1.203 46 L HN -0.112 nan 8.230 nan 0.000 0.440 47 P HA -0.131 nan 4.420 nan 0.000 0.217 47 P C 0.656 177.451 177.300 -0.842 0.000 1.150 47 P CA 1.618 64.416 63.100 -0.503 0.000 0.832 47 P CB 0.193 31.593 31.700 -0.499 0.000 0.787 48 F N -1.821 118.037 119.950 -0.154 0.000 2.791 48 F HA 0.444 4.972 4.527 0.002 0.000 0.316 48 F C 1.429 177.241 175.800 0.019 0.000 1.134 48 F CA 0.107 58.069 58.000 -0.064 0.000 1.222 48 F CB 0.233 39.194 39.000 -0.064 0.000 1.034 48 F HN -0.022 nan 8.300 nan 0.000 0.516 49 G N 0.874 109.720 108.800 0.077 0.000 2.168 49 G HA2 -0.270 3.691 3.960 0.002 0.000 0.257 49 G HA3 -0.270 3.691 3.960 0.002 0.000 0.257 49 G C 0.122 175.205 174.900 0.304 0.000 0.997 49 G CA 0.190 45.356 45.100 0.110 0.000 0.708 49 G HN 0.185 nan 8.290 nan 0.000 0.520 50 K N 0.014 120.609 120.400 0.324 0.000 2.328 50 K HA 0.754 5.075 4.320 0.002 0.000 0.246 50 K C 0.455 177.268 176.600 0.354 0.000 0.955 50 K CA -0.893 55.631 56.287 0.396 0.000 0.817 50 K CB 2.347 35.039 32.500 0.320 0.000 1.208 50 K HN 0.543 nan 8.250 nan 0.000 0.432 51 I N -1.387 119.387 120.570 0.339 0.000 2.797 51 I HA 0.574 4.745 4.170 0.002 0.000 0.307 51 I C -2.415 173.932 176.117 0.383 0.000 1.033 51 I CA -2.597 58.880 61.300 0.294 0.000 1.071 51 I CB 1.892 39.986 38.000 0.158 0.000 1.255 51 I HN 0.273 nan 8.210 nan 0.000 0.445 52 P HA 0.430 nan 4.420 nan 0.000 0.276 52 P C -0.887 176.520 177.300 0.179 0.000 1.252 52 P CA -0.231 63.001 63.100 0.220 0.000 0.802 52 P CB 1.323 33.014 31.700 -0.015 0.000 1.035 53 I N -1.732 118.944 120.570 0.176 0.000 2.785 53 I HA 0.676 4.847 4.170 0.002 0.000 0.302 53 I C -1.195 175.009 176.117 0.146 0.000 1.069 53 I CA -1.488 59.909 61.300 0.162 0.000 1.045 53 I CB 2.140 40.237 38.000 0.161 0.000 1.236 53 I HN 0.067 nan 8.210 nan 0.000 0.429 54 L N 3.367 124.667 121.223 0.127 0.000 2.349 54 L HA 0.550 4.891 4.340 0.002 0.000 0.278 54 L C -0.778 176.182 176.870 0.150 0.000 0.996 54 L CA 0.079 55.016 54.840 0.162 0.000 0.825 54 L CB 1.724 43.873 42.059 0.151 0.000 1.243 54 L HN 0.692 nan 8.230 nan 0.000 0.412 55 E N 3.789 124.089 120.200 0.167 0.000 2.174 55 E HA 0.512 4.863 4.350 0.002 0.000 0.282 55 E C -1.204 175.474 176.600 0.131 0.000 0.992 55 E CA -0.593 55.876 56.400 0.115 0.000 0.803 55 E CB 1.952 31.703 29.700 0.083 0.000 1.090 55 E HN 0.435 nan 8.360 nan 0.000 0.396 56 V N 3.909 123.862 119.914 0.065 0.000 2.305 56 V HA 0.091 4.212 4.120 0.002 0.000 0.275 56 V C -0.513 175.541 176.094 -0.066 0.000 1.020 56 V CA -0.674 61.617 62.300 -0.014 0.000 0.811 56 V CB 0.978 32.825 31.823 0.040 0.000 1.031 56 V HN 0.776 nan 8.190 nan 0.000 0.439 57 D N 3.949 124.289 120.400 -0.100 0.000 2.772 57 D HA -0.170 4.471 4.640 0.002 0.000 0.233 57 D C 1.318 177.596 176.300 -0.037 0.000 1.143 57 D CA 1.834 55.791 54.000 -0.073 0.000 0.700 57 D CB -0.992 39.762 40.800 -0.077 0.000 1.076 57 D HN 1.377 nan 8.370 nan 0.000 0.430 58 G N -0.428 108.360 108.800 -0.020 0.000 2.323 58 G HA2 -0.272 3.689 3.960 0.002 0.000 0.292 58 G HA3 -0.272 3.689 3.960 0.002 0.000 0.292 58 G C 0.112 175.007 174.900 -0.008 0.000 1.040 58 G CA 0.496 45.591 45.100 -0.009 0.000 0.942 58 G HN 0.525 nan 8.290 nan 0.000 0.506 59 L N 0.351 121.571 121.223 -0.005 0.000 2.349 59 L HA 0.445 4.786 4.340 0.002 0.000 0.278 59 L C 0.353 177.228 176.870 0.008 0.000 0.996 59 L CA -0.747 54.091 54.840 -0.004 0.000 0.825 59 L CB 2.104 44.154 42.059 -0.014 0.000 1.243 59 L HN 0.102 nan 8.230 nan 0.000 0.412 60 T N 4.751 119.317 114.554 0.019 0.000 2.780 60 T HA 0.521 4.872 4.350 0.002 0.000 0.294 60 T C 0.003 174.735 174.700 0.052 0.000 0.949 60 T CA -0.199 61.928 62.100 0.045 0.000 1.074 60 T CB 0.553 69.452 68.868 0.051 0.000 0.910 60 T HN 0.262 nan 8.240 nan 0.000 0.501 61 L N 4.407 125.656 121.223 0.043 0.000 2.331 61 L HA 0.661 5.002 4.340 0.002 0.000 0.275 61 L C 0.179 177.126 176.870 0.128 0.000 1.022 61 L CA -1.109 53.739 54.840 0.013 0.000 0.812 61 L CB 1.482 43.455 42.059 -0.144 0.000 1.257 61 L HN 0.853 nan 8.230 nan 0.000 0.435 62 H N 0.160 119.236 119.070 0.010 0.000 2.907 62 H HA 0.611 5.168 4.556 0.002 0.000 0.361 62 H C -1.398 173.939 175.328 0.016 0.000 1.194 62 H CA -0.863 55.214 56.048 0.047 0.000 1.152 62 H CB 1.546 31.384 29.762 0.126 0.000 1.867 62 H HN 0.384 nan 8.280 nan 0.000 0.561 63 Q N 0.560 120.390 119.800 0.051 0.000 2.344 63 Q HA -0.128 4.213 4.340 0.002 0.000 0.269 63 Q C 0.821 176.785 176.000 -0.061 0.000 1.142 63 Q CA 0.651 56.441 55.803 -0.023 0.000 0.604 63 Q CB -1.064 27.587 28.738 -0.146 0.000 0.724 63 Q HN 1.111 nan 8.270 nan 0.000 0.319 64 S N 1.351 117.031 115.700 -0.034 0.000 2.400 64 S HA -0.131 4.340 4.470 0.002 0.000 0.232 64 S C 1.655 176.184 174.600 -0.119 0.000 1.025 64 S CA 1.537 59.686 58.200 -0.085 0.000 0.993 64 S CB 0.016 63.164 63.200 -0.086 0.000 0.808 64 S HN 0.609 nan 8.310 nan 0.000 0.478 65 L N 0.887 122.061 121.223 -0.083 0.000 2.270 65 L HA 0.218 4.559 4.340 0.002 0.000 0.210 65 L C 3.092 179.902 176.870 -0.100 0.000 1.104 65 L CA 0.637 55.437 54.840 -0.066 0.000 0.804 65 L CB -0.786 41.274 42.059 0.002 0.000 0.937 65 L HN 0.412 nan 8.230 nan 0.000 0.450 66 A N 1.043 123.798 122.820 -0.107 0.000 1.883 66 A HA -0.220 4.101 4.320 0.002 0.000 0.217 66 A C 2.212 179.705 177.584 -0.152 0.000 1.186 66 A CA 1.770 53.730 52.037 -0.127 0.000 0.624 66 A CB -0.677 18.216 19.000 -0.177 0.000 0.822 66 A HN 0.330 nan 8.150 nan 0.000 0.444 67 I N -0.377 120.087 120.570 -0.176 0.000 2.226 67 I HA -0.272 3.899 4.170 0.002 0.000 0.245 67 I C 2.989 178.946 176.117 -0.266 0.000 1.100 67 I CA 1.011 62.206 61.300 -0.174 0.000 1.374 67 I CB -0.385 37.513 38.000 -0.170 0.000 1.057 67 I HN 0.368 nan 8.210 nan 0.000 0.413 68 A N 0.759 123.332 122.820 -0.413 0.000 1.908 68 A HA -0.272 4.049 4.320 0.002 0.000 0.218 68 A C 2.444 179.441 177.584 -0.977 0.000 1.181 68 A CA 1.997 53.592 52.037 -0.737 0.000 0.627 68 A CB -0.678 17.807 19.000 -0.859 0.000 0.818 68 A HN 0.369 nan 8.150 nan 0.000 0.445 69 R N -2.155 117.899 120.500 -0.745 0.000 2.075 69 R HA -0.164 4.177 4.340 0.002 0.000 0.232 69 R C 2.091 178.206 176.300 -0.308 0.000 1.126 69 R CA 1.701 57.486 56.100 -0.524 0.000 0.963 69 R CB -0.502 29.712 30.300 -0.143 0.000 0.858 69 R HN 0.613 nan 8.270 nan 0.000 0.435 70 Y N 1.226 121.336 120.300 -0.316 0.000 2.128 70 Y HA -0.219 4.332 4.550 0.002 0.000 0.284 70 Y C 1.754 177.508 175.900 -0.244 0.000 1.154 70 Y CA 1.852 59.821 58.100 -0.218 0.000 1.149 70 Y CB -0.325 38.034 38.460 -0.168 0.000 0.976 70 Y HN 0.043 nan 8.280 nan 0.000 0.505 71 L N -0.362 120.653 121.223 -0.347 0.000 2.201 71 L HA -0.152 4.189 4.340 0.002 0.000 0.212 71 L C 2.285 178.896 176.870 -0.432 0.000 1.105 71 L CA 1.772 56.338 54.840 -0.457 0.000 0.775 71 L CB -0.792 40.947 42.059 -0.534 0.000 0.913 71 L HN 0.424 nan 8.230 nan 0.000 0.440 72 T N -4.137 110.132 114.554 -0.474 0.000 3.044 72 T HA 0.001 4.352 4.350 0.002 0.000 0.250 72 T C 0.880 175.424 174.700 -0.259 0.000 1.081 72 T CA -0.326 61.541 62.100 -0.388 0.000 1.040 72 T CB -0.022 68.501 68.868 -0.574 0.000 0.962 72 T HN -0.008 nan 8.240 nan 0.000 0.506 73 K N 2.298 122.538 120.400 -0.267 0.000 2.504 73 K HA -0.014 4.307 4.320 0.002 0.000 0.278 73 K C -0.022 176.489 176.600 -0.148 0.000 1.025 73 K CA 0.326 56.505 56.287 -0.181 0.000 1.093 73 K CB -0.065 32.317 32.500 -0.197 0.000 0.873 73 K HN 0.163 nan 8.250 nan 0.000 0.483 74 N N 1.159 119.803 118.700 -0.093 0.000 2.741 74 N HA -0.176 4.565 4.740 0.002 0.000 0.250 74 N C -0.672 174.803 175.510 -0.058 0.000 1.115 74 N CA 1.635 54.645 53.050 -0.067 0.000 0.724 74 N CB -1.579 36.868 38.487 -0.067 0.000 1.090 74 N HN 0.826 nan 8.380 nan 0.000 0.558 75 T N -3.726 110.791 114.554 -0.061 0.000 2.940 75 T HA 0.464 4.815 4.350 0.002 0.000 0.288 75 T C 1.081 175.769 174.700 -0.020 0.000 1.045 75 T CA -0.259 61.823 62.100 -0.030 0.000 1.018 75 T CB 1.855 70.705 68.868 -0.030 0.000 1.151 75 T HN -0.001 nan 8.240 nan 0.000 0.529 76 D N 0.498 120.907 120.400 0.015 0.000 2.350 76 D HA -0.077 4.564 4.640 0.002 0.000 0.216 76 D C 1.688 177.941 176.300 -0.078 0.000 0.968 76 D CA 0.526 54.522 54.000 -0.007 0.000 0.894 76 D CB -0.421 40.404 40.800 0.041 0.000 0.909 76 D HN 0.533 nan 8.370 nan 0.000 0.520 77 L N 0.053 121.211 121.223 -0.109 0.000 2.465 77 L HA 0.089 4.430 4.340 0.002 0.000 0.224 77 L C 2.521 179.380 176.870 -0.019 0.000 1.145 77 L CA 0.554 55.266 54.840 -0.214 0.000 0.834 77 L CB -0.211 41.656 42.059 -0.319 0.000 0.944 77 L HN 0.048 nan 8.230 nan 0.000 0.451 78 A N 0.020 122.840 122.820 -0.001 0.000 1.968 78 A HA 0.324 4.645 4.320 0.002 0.000 0.217 78 A C 1.245 178.872 177.584 0.072 0.000 1.169 78 A CA 0.996 53.078 52.037 0.075 0.000 0.638 78 A CB -0.308 18.694 19.000 0.004 0.000 0.812 78 A HN 0.433 nan 8.150 nan 0.000 0.446 79 G N -1.403 107.399 108.800 0.003 0.000 2.742 79 G HA2 -0.059 3.902 3.960 0.002 0.000 0.686 79 G HA3 -0.059 3.902 3.960 0.002 0.000 0.686 79 G C -0.274 174.622 174.900 -0.007 0.000 1.220 79 G CA -0.129 44.968 45.100 -0.006 0.000 0.783 79 G HN 0.130 nan 8.290 nan 0.000 0.646 80 N N -0.357 118.339 118.700 -0.006 0.000 2.467 80 N HA 0.118 4.859 4.740 0.002 0.000 0.184 80 N C 1.216 176.725 175.510 -0.002 0.000 1.106 80 N CA 1.469 54.515 53.050 -0.006 0.000 0.892 80 N CB 0.422 38.908 38.487 -0.002 0.000 0.969 80 N HN 1.227 nan 8.380 nan 0.000 0.454 81 T N -3.937 110.616 114.554 -0.001 0.000 2.816 81 T HA 0.342 4.693 4.350 0.002 0.000 0.299 81 T C 0.666 175.356 174.700 -0.018 0.000 1.230 81 T CA -0.753 61.343 62.100 -0.006 0.000 1.007 81 T CB 1.959 70.826 68.868 -0.002 0.000 1.289 81 T HN -0.172 nan 8.240 nan 0.000 0.508 82 E N -0.005 120.180 120.200 -0.025 0.000 2.106 82 E HA -0.082 4.269 4.350 0.002 0.000 0.192 82 E C 1.834 178.391 176.600 -0.071 0.000 0.984 82 E CA 0.946 57.324 56.400 -0.037 0.000 0.806 82 E CB -0.129 29.552 29.700 -0.032 0.000 0.750 82 E HN 0.574 nan 8.360 nan 0.000 0.458 83 M N 0.674 120.223 119.600 -0.085 0.000 2.132 83 M HA -0.175 4.306 4.480 0.002 0.000 0.263 83 M C 1.843 177.995 176.300 -0.247 0.000 1.065 83 M CA 1.493 56.687 55.300 -0.177 0.000 1.122 83 M CB 0.144 32.665 32.600 -0.133 0.000 1.365 83 M HN 0.002 nan 8.290 nan 0.000 0.411 84 E N -0.342 119.817 120.200 -0.068 0.000 2.110 84 E HA -0.246 4.105 4.350 0.002 0.000 0.193 84 E C 1.949 178.545 176.600 -0.007 0.000 0.988 84 E CA 1.334 57.752 56.400 0.030 0.000 0.804 84 E CB -0.076 29.662 29.700 0.064 0.000 0.745 84 E HN 0.611 nan 8.360 nan 0.000 0.458 85 Q N -0.049 119.733 119.800 -0.031 0.000 2.135 85 Q HA -0.215 4.126 4.340 0.002 0.000 0.204 85 Q C 2.422 178.395 176.000 -0.044 0.000 0.981 85 Q CA 1.366 57.161 55.803 -0.014 0.000 0.856 85 Q CB -0.394 28.346 28.738 0.003 0.000 0.902 85 Q HN 0.359 nan 8.270 nan 0.000 0.425 86 C N 0.607 119.838 119.300 -0.114 0.000 2.432 86 C HA -0.172 4.289 4.460 0.002 0.000 0.277 86 C C 2.497 177.423 174.990 -0.107 0.000 1.249 86 C CA 0.873 59.805 59.018 -0.143 0.000 1.725 86 C CB -0.929 26.675 27.740 -0.226 0.000 2.028 86 C HN 0.537 nan 8.230 nan 0.000 0.477 87 H N -0.131 118.929 119.070 -0.017 0.000 2.387 87 H HA -0.050 4.507 4.556 0.002 0.000 0.299 87 H C 2.362 177.642 175.328 -0.080 0.000 1.090 87 H CA 1.908 57.949 56.048 -0.012 0.000 1.332 87 H CB -0.825 28.968 29.762 0.051 0.000 1.386 87 H HN 0.418 nan 8.280 nan 0.000 0.516 88 V N 1.296 121.207 119.914 -0.004 0.000 2.261 88 V HA -0.220 3.901 4.120 0.002 0.000 0.246 88 V C 2.126 178.039 176.094 -0.302 0.000 1.047 88 V CA 2.003 64.184 62.300 -0.197 0.000 1.015 88 V CB -0.355 31.317 31.823 -0.253 0.000 0.642 88 V HN 0.303 nan 8.190 nan 0.000 0.446 89 D N 0.386 120.678 120.400 -0.179 0.000 2.116 89 D HA -0.180 4.461 4.640 0.002 0.000 0.193 89 D C 2.185 178.407 176.300 -0.129 0.000 0.998 89 D CA 1.839 55.755 54.000 -0.139 0.000 0.836 89 D CB -0.387 40.395 40.800 -0.031 0.000 0.951 89 D HN 0.445 nan 8.370 nan 0.000 0.449 90 A N 0.733 123.505 122.820 -0.080 0.000 1.898 90 A HA -0.129 4.192 4.320 0.002 0.000 0.216 90 A C 2.245 179.767 177.584 -0.104 0.000 1.181 90 A CA 0.799 52.802 52.037 -0.056 0.000 0.620 90 A CB -0.451 18.550 19.000 0.003 0.000 0.819 90 A HN 0.138 nan 8.150 nan 0.000 0.442 91 I N -0.219 120.258 120.570 -0.154 0.000 2.226 91 I HA -0.166 4.005 4.170 0.002 0.000 0.245 91 I C 2.517 178.569 176.117 -0.108 0.000 1.100 91 I CA 1.115 62.297 61.300 -0.196 0.000 1.374 91 I CB -1.166 36.691 38.000 -0.239 0.000 1.057 91 I HN 0.131 nan 8.210 nan 0.000 0.413 92 V N 1.140 120.947 119.914 -0.177 0.000 2.287 92 V HA -0.289 3.832 4.120 0.002 0.000 0.248 92 V C 2.148 178.246 176.094 0.007 0.000 1.053 92 V CA 2.028 64.238 62.300 -0.150 0.000 1.027 92 V CB -0.581 30.878 31.823 -0.606 0.000 0.646 92 V HN 0.318 nan 8.190 nan 0.000 0.447 93 D N -0.698 119.679 120.400 -0.037 0.000 2.178 93 D HA -0.112 4.529 4.640 0.002 0.000 0.202 93 D C 2.286 178.630 176.300 0.073 0.000 0.974 93 D CA 1.471 55.488 54.000 0.028 0.000 0.841 93 D CB -0.253 40.548 40.800 0.002 0.000 0.953 93 D HN 0.366 nan 8.370 nan 0.000 0.478 94 T N 0.573 115.150 114.554 0.038 0.000 2.708 94 T HA -0.053 4.298 4.350 0.002 0.000 0.266 94 T C 2.143 176.920 174.700 0.129 0.000 1.037 94 T CA 0.568 62.695 62.100 0.045 0.000 1.146 94 T CB -0.182 68.658 68.868 -0.047 0.000 0.865 94 T HN 0.116 nan 8.240 nan 0.000 0.435 95 L N 0.623 121.943 121.223 0.162 0.000 2.046 95 L HA -0.106 4.235 4.340 0.002 0.000 0.208 95 L C 2.508 179.565 176.870 0.312 0.000 1.077 95 L CA 1.415 56.402 54.840 0.245 0.000 0.747 95 L CB -0.488 41.724 42.059 0.254 0.000 0.896 95 L HN 0.218 nan 8.230 nan 0.000 0.432 96 D N -0.204 120.418 120.400 0.369 0.000 2.117 96 D HA -0.195 4.446 4.640 0.002 0.000 0.198 96 D C 1.733 178.184 176.300 0.251 0.000 0.982 96 D CA 1.073 55.288 54.000 0.358 0.000 0.828 96 D CB 0.118 41.111 40.800 0.323 0.000 0.967 96 D HN 0.179 nan 8.370 nan 0.000 0.464 97 D N -0.644 119.880 120.400 0.205 0.000 2.092 97 D HA -0.185 4.456 4.640 0.002 0.000 0.193 97 D C 1.738 178.153 176.300 0.191 0.000 0.994 97 D CA 0.648 54.744 54.000 0.161 0.000 0.828 97 D CB -0.544 40.337 40.800 0.134 0.000 0.963 97 D HN 0.227 nan 8.370 nan 0.000 0.450 98 F N 1.078 121.097 119.950 0.114 0.000 2.069 98 F HA -0.233 4.295 4.527 0.001 0.000 0.298 98 F C 2.255 178.207 175.800 0.254 0.000 1.113 98 F CA 1.328 59.407 58.000 0.132 0.000 1.214 98 F CB -0.222 38.867 39.000 0.149 0.000 0.978 98 F HN -0.148 nan 8.300 nan 0.000 0.474 99 M N -0.261 119.526 119.600 0.312 0.000 2.108 99 M HA -0.185 4.296 4.480 0.002 0.000 0.261 99 M C 2.212 178.787 176.300 0.458 0.000 1.066 99 M CA 1.579 57.114 55.300 0.392 0.000 1.107 99 M CB -1.867 30.909 32.600 0.294 0.000 1.356 99 M HN 0.074 nan 8.290 nan 0.000 0.406 100 S N -0.258 115.608 115.700 0.276 0.000 2.547 100 S HA -0.085 4.386 4.470 0.002 0.000 0.235 100 S C 2.032 176.665 174.600 0.055 0.000 0.980 100 S CA 0.562 58.901 58.200 0.232 0.000 0.941 100 S CB -0.575 62.722 63.200 0.161 0.000 0.763 100 S HN 0.492 nan 8.310 nan 0.000 0.532 101 C N 0.781 119.993 119.300 -0.146 0.000 2.448 101 C HA 0.190 4.651 4.460 0.002 0.000 0.280 101 C C 0.824 175.422 174.990 -0.654 0.000 1.398 101 C CA -0.499 58.272 59.018 -0.413 0.000 1.774 101 C CB -1.338 26.020 27.740 -0.637 0.000 1.888 101 C HN 0.427 nan 8.230 nan 0.000 0.519 102 F N 2.722 122.251 119.950 -0.701 0.000 2.495 102 F HA 0.225 4.753 4.527 0.001 0.000 0.365 102 F C -1.470 173.729 175.800 -1.003 0.000 1.090 102 F CA -2.046 55.186 58.000 -1.280 0.000 1.235 102 F CB 0.127 37.794 39.000 -2.223 0.000 1.119 102 F HN 0.058 nan 8.300 nan 0.000 0.562 103 P HA -0.007 nan 4.420 nan 0.000 0.226 103 P C 0.229 177.553 177.300 0.040 0.000 1.783 103 P CA 0.022 63.035 63.100 -0.145 0.000 0.980 103 P CB -0.455 31.211 31.700 -0.057 0.000 1.967 104 W N 1.880 123.287 121.300 0.179 0.000 2.364 104 W HA -0.067 4.594 4.660 0.003 0.000 0.281 104 W C 1.749 178.320 176.519 0.086 0.000 1.219 104 W CA 0.721 58.172 57.345 0.176 0.000 1.220 104 W CB -0.608 28.916 29.460 0.106 0.000 1.127 104 W HN 0.231 nan 8.180 nan 0.000 0.556 105 A N 0.153 123.132 122.820 0.264 0.000 2.842 105 A HA 0.266 4.587 4.320 0.002 0.000 0.298 105 A C -0.226 177.417 177.584 0.097 0.000 1.293 105 A CA -0.250 51.875 52.037 0.146 0.000 0.959 105 A CB -0.547 18.531 19.000 0.130 0.000 1.119 105 A HN -0.010 nan 8.150 nan 0.000 0.564 106 E N 0.727 120.981 120.200 0.090 0.000 2.301 106 E HA 0.372 4.723 4.350 0.002 0.000 0.275 106 E C 0.717 177.334 176.600 0.029 0.000 1.030 106 E CA -0.391 56.040 56.400 0.052 0.000 0.852 106 E CB 0.785 30.513 29.700 0.047 0.000 1.060 106 E HN 0.157 nan 8.360 nan 0.000 0.401 107 K N 3.279 123.692 120.400 0.022 0.000 2.065 107 K HA 0.100 4.421 4.320 0.002 0.000 0.211 107 K C 0.077 176.679 176.600 0.003 0.000 1.025 107 K CA 0.492 56.787 56.287 0.014 0.000 0.948 107 K CB -0.607 31.904 32.500 0.019 0.000 0.798 107 K HN 0.390 nan 8.250 nan 0.000 0.450 108 K N 2.972 123.374 120.400 0.003 0.000 2.166 108 K HA -0.120 4.201 4.320 0.002 0.000 0.258 108 K C 1.001 177.594 176.600 -0.011 0.000 1.207 108 K CA 0.228 56.514 56.287 -0.002 0.000 1.227 108 K CB 0.054 32.554 32.500 -0.000 0.000 0.872 108 K HN 0.148 nan 8.250 nan 0.000 0.426 109 Q N 2.055 121.844 119.800 -0.019 0.000 2.439 109 Q HA -0.156 4.185 4.340 0.002 0.000 0.211 109 Q C 0.408 176.385 176.000 -0.039 0.000 0.978 109 Q CA 1.556 57.336 55.803 -0.038 0.000 0.897 109 Q CB 0.245 28.960 28.738 -0.038 0.000 0.956 109 Q HN 0.485 nan 8.270 nan 0.000 0.483 110 D N -1.675 118.713 120.400 -0.021 0.000 2.144 110 D HA -0.073 4.568 4.640 0.002 0.000 0.207 110 D C 1.663 177.959 176.300 -0.007 0.000 0.970 110 D CA 0.973 54.965 54.000 -0.014 0.000 0.853 110 D CB -0.112 40.684 40.800 -0.006 0.000 1.007 110 D HN 0.080 nan 8.370 nan 0.000 0.469 111 V N 1.137 121.049 119.914 -0.004 0.000 2.332 111 V HA -0.278 3.844 4.120 0.002 0.000 0.248 111 V C 2.353 178.454 176.094 0.011 0.000 1.055 111 V CA 1.713 64.013 62.300 0.001 0.000 1.038 111 V CB -0.443 31.380 31.823 -0.001 0.000 0.651 111 V HN 0.189 nan 8.190 nan 0.000 0.450 112 K N 0.417 120.822 120.400 0.008 0.000 1.987 112 K HA -0.272 4.049 4.320 0.002 0.000 0.216 112 K C 2.089 178.728 176.600 0.066 0.000 1.051 112 K CA 2.342 58.650 56.287 0.035 0.000 0.942 112 K CB -0.290 32.180 32.500 -0.050 0.000 0.722 112 K HN 0.525 nan 8.250 nan 0.000 0.444 113 E N -0.120 120.062 120.200 -0.029 0.000 2.333 113 E HA -0.220 4.131 4.350 0.002 0.000 0.198 113 E C 2.047 178.685 176.600 0.064 0.000 1.007 113 E CA 1.371 57.757 56.400 -0.023 0.000 0.845 113 E CB 0.105 29.770 29.700 -0.057 0.000 0.766 113 E HN 0.571 nan 8.360 nan 0.000 0.507 114 Q N -0.250 119.581 119.800 0.053 0.000 2.163 114 Q HA -0.010 4.331 4.340 0.002 0.000 0.198 114 Q C 2.009 178.039 176.000 0.050 0.000 0.954 114 Q CA 0.719 56.554 55.803 0.053 0.000 0.851 114 Q CB -0.200 28.556 28.738 0.029 0.000 0.928 114 Q HN 0.176 nan 8.270 nan 0.000 0.459 115 M N -0.076 119.544 119.600 0.035 0.000 2.086 115 M HA -0.089 4.392 4.480 0.002 0.000 0.261 115 M C 1.684 177.928 176.300 -0.093 0.000 1.067 115 M CA 1.568 56.837 55.300 -0.052 0.000 1.116 115 M CB -0.334 32.213 32.600 -0.088 0.000 1.348 115 M HN 0.145 nan 8.290 nan 0.000 0.407 116 F N 0.916 120.767 119.950 -0.166 0.000 2.043 116 F HA -0.267 4.261 4.527 0.002 0.000 0.297 116 F C 2.302 178.090 175.800 -0.019 0.000 1.121 116 F CA 2.052 59.994 58.000 -0.097 0.000 1.199 116 F CB -0.952 37.972 39.000 -0.127 0.000 0.968 116 F HN 0.209 nan 8.300 nan 0.000 0.478 117 N N -0.020 118.794 118.700 0.189 0.000 2.069 117 N HA -0.234 4.507 4.740 0.002 0.000 0.191 117 N C 1.792 177.361 175.510 0.099 0.000 1.031 117 N CA 1.463 54.588 53.050 0.125 0.000 0.852 117 N CB -0.248 38.299 38.487 0.101 0.000 1.018 117 N HN 0.271 nan 8.380 nan 0.000 0.423 118 E N 0.286 120.556 120.200 0.117 0.000 2.048 118 E HA -0.171 4.180 4.350 0.002 0.000 0.202 118 E C 1.882 178.566 176.600 0.139 0.000 1.021 118 E CA 1.435 57.951 56.400 0.194 0.000 0.825 118 E CB -0.452 29.282 29.700 0.057 0.000 0.756 118 E HN 0.407 nan 8.360 nan 0.000 0.454 119 L N -0.282 120.901 121.223 -0.067 0.000 2.141 119 L HA -0.114 4.227 4.340 0.002 0.000 0.209 119 L C 2.327 179.266 176.870 0.116 0.000 1.094 119 L CA 0.682 55.427 54.840 -0.158 0.000 0.763 119 L CB -0.142 41.419 42.059 -0.830 0.000 0.908 119 L HN 0.243 nan 8.230 nan 0.000 0.437 120 L N -1.734 119.573 121.223 0.139 0.000 2.307 120 L HA -0.040 4.301 4.340 0.002 0.000 0.211 120 L C 2.339 179.236 176.870 0.045 0.000 1.099 120 L CA 0.705 55.669 54.840 0.208 0.000 0.816 120 L CB -0.321 41.881 42.059 0.239 0.000 0.952 120 L HN 0.124 nan 8.230 nan 0.000 0.455 121 T N -1.647 112.845 114.554 -0.102 0.000 2.978 121 T HA -0.050 4.301 4.350 0.002 0.000 0.262 121 T C 1.275 175.637 174.700 -0.563 0.000 1.063 121 T CA 1.270 63.119 62.100 -0.419 0.000 1.140 121 T CB -0.012 68.402 68.868 -0.757 0.000 0.886 121 T HN 0.250 nan 8.240 nan 0.000 0.470 122 Y N 0.221 120.495 120.300 -0.043 0.000 2.664 122 Y HA 0.323 4.874 4.550 0.000 0.000 0.278 122 Y C 2.197 177.975 175.900 -0.204 0.000 1.130 122 Y CA -0.234 57.787 58.100 -0.131 0.000 1.260 122 Y CB 0.096 38.517 38.460 -0.065 0.000 1.369 122 Y HN 0.050 nan 8.280 nan 0.000 0.499 123 N N 0.560 119.327 118.700 0.113 0.000 2.197 123 N HA -0.025 4.716 4.740 0.002 0.000 0.184 123 N C 1.942 177.463 175.510 0.017 0.000 1.030 123 N CA 1.277 54.417 53.050 0.150 0.000 0.851 123 N CB -0.472 38.225 38.487 0.349 0.000 1.003 123 N HN 0.263 nan 8.380 nan 0.000 0.430 124 A N 1.406 124.290 122.820 0.106 0.000 1.917 124 A HA -0.075 4.246 4.320 0.002 0.000 0.219 124 A C -0.270 177.247 177.584 -0.112 0.000 1.182 124 A CA 1.516 53.496 52.037 -0.095 0.000 0.633 124 A CB -1.574 17.542 19.000 0.193 0.000 0.819 124 A HN 0.213 nan 8.150 nan 0.000 0.448 125 P HA -0.152 nan 4.420 nan 0.000 0.216 125 P C 1.005 178.321 177.300 0.027 0.000 1.150 125 P CA 1.425 64.514 63.100 -0.020 0.000 0.837 125 P CB -0.167 31.497 31.700 -0.060 0.000 0.786 126 H N -1.082 117.970 119.070 -0.030 0.000 2.326 126 H HA -0.064 4.493 4.556 0.002 0.000 0.301 126 H C 1.905 177.162 175.328 -0.118 0.000 1.081 126 H CA 0.982 57.003 56.048 -0.044 0.000 1.334 126 H CB -1.177 28.572 29.762 -0.021 0.000 1.385 126 H HN 0.030 nan 8.280 nan 0.000 0.504 127 L N 0.000 121.174 121.223 -0.082 0.000 2.046 127 L HA -0.154 4.187 4.340 0.002 0.000 0.208 127 L C 2.069 178.806 176.870 -0.222 0.000 1.077 127 L CA 1.407 56.116 54.840 -0.217 0.000 0.747 127 L CB -0.428 41.349 42.059 -0.470 0.000 0.896 127 L HN 0.062 nan 8.230 nan 0.000 0.432 128 M N -0.907 118.563 119.600 -0.217 0.000 2.086 128 M HA -0.211 4.270 4.480 0.002 0.000 0.261 128 M C 2.379 178.368 176.300 -0.518 0.000 1.067 128 M CA 1.721 56.813 55.300 -0.345 0.000 1.116 128 M CB -1.434 31.001 32.600 -0.275 0.000 1.348 128 M HN 0.396 nan 8.290 nan 0.000 0.407 129 Q N 0.963 120.599 119.800 -0.274 0.000 2.096 129 Q HA -0.167 4.174 4.340 0.002 0.000 0.204 129 Q C 1.429 177.369 176.000 -0.100 0.000 0.982 129 Q CA 1.887 57.635 55.803 -0.092 0.000 0.850 129 Q CB -0.333 28.464 28.738 0.098 0.000 0.901 129 Q HN 0.421 nan 8.270 nan 0.000 0.422 130 D N -0.500 119.835 120.400 -0.108 0.000 2.117 130 D HA -0.114 4.527 4.640 0.002 0.000 0.198 130 D C 1.826 178.055 176.300 -0.118 0.000 0.982 130 D CA 0.907 54.852 54.000 -0.092 0.000 0.828 130 D CB -0.156 40.588 40.800 -0.094 0.000 0.967 130 D HN 0.289 nan 8.370 nan 0.000 0.464 131 L N 0.570 121.659 121.223 -0.223 0.000 2.141 131 L HA -0.149 4.192 4.340 0.002 0.000 0.209 131 L C 2.112 178.842 176.870 -0.234 0.000 1.094 131 L CA 0.970 55.633 54.840 -0.294 0.000 0.763 131 L CB -0.158 41.589 42.059 -0.521 0.000 0.908 131 L HN -0.022 nan 8.230 nan 0.000 0.437 132 D N -0.608 119.650 120.400 -0.238 0.000 2.123 132 D HA -0.140 4.501 4.640 0.002 0.000 0.200 132 D C 1.978 178.244 176.300 -0.056 0.000 0.976 132 D CA 1.536 55.451 54.000 -0.142 0.000 0.831 132 D CB 0.176 40.932 40.800 -0.073 0.000 0.974 132 D HN 0.149 nan 8.370 nan 0.000 0.469 133 T N -0.470 114.064 114.554 -0.034 0.000 2.708 133 T HA -0.193 4.158 4.350 0.002 0.000 0.266 133 T C 1.738 176.426 174.700 -0.020 0.000 1.037 133 T CA 1.275 63.364 62.100 -0.018 0.000 1.146 133 T CB -0.711 68.152 68.868 -0.009 0.000 0.865 133 T HN 0.259 nan 8.240 nan 0.000 0.435 134 Y N 1.425 121.648 120.300 -0.129 0.000 2.165 134 Y HA -0.129 4.422 4.550 0.002 0.000 0.286 134 Y C 2.140 177.959 175.900 -0.136 0.000 1.155 134 Y CA 1.049 59.068 58.100 -0.136 0.000 1.164 134 Y CB -0.351 38.015 38.460 -0.157 0.000 0.978 134 Y HN 0.122 nan 8.280 nan 0.000 0.513 135 L N 0.002 121.223 121.223 -0.003 0.000 2.109 135 L HA 0.163 4.504 4.340 0.002 0.000 0.207 135 L C 1.818 178.614 176.870 -0.124 0.000 1.086 135 L CA 1.556 56.354 54.840 -0.070 0.000 0.760 135 L CB -1.154 40.855 42.059 -0.083 0.000 0.910 135 L HN 0.484 nan 8.230 nan 0.000 0.437 136 G N -0.468 108.272 108.800 -0.101 0.000 2.652 136 G HA2 -0.400 3.561 3.960 0.002 0.000 0.318 136 G HA3 -0.400 3.561 3.960 0.002 0.000 0.318 136 G C 0.817 175.671 174.900 -0.078 0.000 1.295 136 G CA 0.196 45.244 45.100 -0.087 0.000 0.999 136 G HN 0.928 nan 8.290 nan 0.000 0.548 137 G N 0.217 108.971 108.800 -0.077 0.000 3.371 137 G HA2 0.471 4.432 3.960 0.002 0.000 0.248 137 G HA3 0.471 4.432 3.960 0.002 0.000 0.248 137 G C 0.779 175.631 174.900 -0.079 0.000 1.161 137 G CA 0.507 45.565 45.100 -0.069 0.000 0.796 137 G HN 0.686 nan 8.290 nan 0.000 0.539 138 R N -0.287 120.159 120.500 -0.090 0.000 2.546 138 R HA 0.327 4.668 4.340 0.002 0.000 0.266 138 R C 0.671 176.893 176.300 -0.130 0.000 1.086 138 R CA -0.525 55.525 56.100 -0.084 0.000 1.160 138 R CB 1.221 31.481 30.300 -0.067 0.000 1.138 138 R HN 0.111 nan 8.270 nan 0.000 0.567 139 E N 0.367 120.467 120.200 -0.167 0.000 2.072 139 E HA -0.088 4.263 4.350 0.002 0.000 0.190 139 E C -0.304 175.895 176.600 -0.668 0.000 0.982 139 E CA 1.189 57.321 56.400 -0.445 0.000 0.803 139 E CB 0.244 29.641 29.700 -0.505 0.000 0.755 139 E HN 0.341 nan 8.360 nan 0.000 0.453 140 W N -0.941 120.368 121.300 0.014 0.000 2.902 140 W HA 0.338 4.999 4.660 0.002 0.000 0.346 140 W C 0.794 177.316 176.519 0.005 0.000 1.139 140 W CA -0.795 56.564 57.345 0.024 0.000 1.139 140 W CB 0.421 29.895 29.460 0.023 0.000 1.439 140 W HN -0.195 nan 8.180 nan 0.000 0.558 141 L N 1.041 122.429 121.223 0.275 0.000 2.042 141 L HA -0.080 4.261 4.340 0.002 0.000 0.210 141 L C 0.312 177.298 176.870 0.193 0.000 1.076 141 L CA 1.530 56.486 54.840 0.194 0.000 0.749 141 L CB -0.407 41.740 42.059 0.147 0.000 0.893 141 L HN 0.279 nan 8.230 nan 0.000 0.432 142 I N -1.450 119.219 120.570 0.164 0.000 2.582 142 I HA 0.527 4.698 4.170 0.002 0.000 0.292 142 I C 0.598 176.771 176.117 0.093 0.000 1.066 142 I CA -0.130 61.235 61.300 0.109 0.000 1.053 142 I CB 1.652 39.705 38.000 0.089 0.000 1.241 142 I HN 0.159 nan 8.210 nan 0.000 0.421 143 G N 4.956 113.798 108.800 0.070 0.000 2.601 143 G HA2 -0.323 3.638 3.960 0.002 0.000 0.261 143 G HA3 -0.323 3.638 3.960 0.002 0.000 0.261 143 G C 0.188 175.153 174.900 0.109 0.000 1.289 143 G CA 0.544 45.682 45.100 0.063 0.000 0.920 143 G HN 1.028 nan 8.290 nan 0.000 0.571 144 N N -0.065 118.693 118.700 0.097 0.000 2.230 144 N HA 0.395 5.136 4.740 0.002 0.000 0.202 144 N C 0.455 176.078 175.510 0.188 0.000 1.119 144 N CA 1.017 54.162 53.050 0.158 0.000 0.851 144 N CB 0.447 38.994 38.487 0.099 0.000 0.990 144 N HN 1.476 nan 8.380 nan 0.000 0.497 145 S N -2.200 113.499 115.700 -0.001 0.000 2.625 145 S HA 0.418 4.889 4.470 0.002 0.000 0.271 145 S C -0.840 173.224 174.600 -0.894 0.000 1.161 145 S CA -0.949 57.013 58.200 -0.397 0.000 0.820 145 S CB 1.192 64.265 63.200 -0.212 0.000 1.137 145 S HN -0.047 nan 8.310 nan 0.000 0.470 146 V N 2.619 121.629 119.914 -1.507 0.000 2.694 146 V HA 0.477 4.598 4.120 0.002 0.000 0.306 146 V C 0.464 176.153 176.094 -0.675 0.000 1.054 146 V CA 1.366 62.877 62.300 -1.315 0.000 1.161 146 V CB 0.433 31.465 31.823 -1.318 0.000 0.916 146 V HN 1.314 nan 8.190 nan 0.000 0.490 147 T N 4.495 118.751 114.554 -0.497 0.000 2.888 147 T HA 0.392 4.743 4.350 0.002 0.000 0.288 147 T C 0.763 175.149 174.700 -0.522 0.000 1.063 147 T CA -0.218 61.639 62.100 -0.405 0.000 1.010 147 T CB 1.378 70.107 68.868 -0.233 0.000 1.214 147 T HN 0.862 nan 8.240 nan 0.000 0.533 148 W N 0.242 121.195 121.300 -0.578 0.000 2.611 148 W HA 0.220 4.881 4.660 0.002 0.000 0.251 148 W C 1.391 177.829 176.519 -0.134 0.000 1.265 148 W CA 0.435 57.461 57.345 -0.531 0.000 1.295 148 W CB -1.637 27.625 29.460 -0.330 0.000 1.129 148 W HN 0.794 nan 8.180 nan 0.000 0.630 149 A N 1.604 124.156 122.820 -0.447 0.000 1.969 149 A HA -0.184 4.137 4.320 0.002 0.000 0.218 149 A C 1.856 179.491 177.584 0.084 0.000 1.169 149 A CA 1.783 53.657 52.037 -0.272 0.000 0.635 149 A CB -0.731 18.095 19.000 -0.290 0.000 0.810 149 A HN 0.147 nan 8.150 nan 0.000 0.445 150 D N -0.532 119.938 120.400 0.117 0.000 2.117 150 D HA -0.118 4.523 4.640 0.002 0.000 0.198 150 D C 1.622 178.244 176.300 0.537 0.000 0.982 150 D CA 0.992 55.211 54.000 0.366 0.000 0.828 150 D CB -0.359 40.680 40.800 0.397 0.000 0.967 150 D HN 0.374 nan 8.370 nan 0.000 0.464 151 F N 0.653 120.764 119.950 0.268 0.000 2.095 151 F HA -0.207 4.321 4.527 0.002 0.000 0.298 151 F C 2.421 178.361 175.800 0.234 0.000 1.104 151 F CA 0.444 58.631 58.000 0.311 0.000 1.232 151 F CB -1.358 37.838 39.000 0.327 0.000 0.987 151 F HN 0.013 nan 8.300 nan 0.000 0.475 152 Y N -0.482 119.992 120.300 0.290 0.000 2.181 152 Y HA -0.259 4.292 4.550 0.002 0.000 0.288 152 Y C 2.553 178.545 175.900 0.154 0.000 1.146 152 Y CA 1.336 59.518 58.100 0.136 0.000 1.164 152 Y CB -0.906 37.587 38.460 0.054 0.000 0.982 152 Y HN 0.263 nan 8.280 nan 0.000 0.515 153 W N 1.122 122.483 121.300 0.102 0.000 2.335 153 W HA -0.253 4.408 4.660 0.001 0.000 0.311 153 W C 2.027 178.565 176.519 0.033 0.000 1.213 153 W CA 2.095 59.458 57.345 0.030 0.000 1.274 153 W CB -0.281 29.221 29.460 0.070 0.000 1.148 153 W HN 0.145 nan 8.180 nan 0.000 0.498 154 E N 1.062 121.166 120.200 -0.160 0.000 2.072 154 E HA -0.215 4.136 4.350 0.002 0.000 0.191 154 E C 2.148 178.588 176.600 -0.267 0.000 0.985 154 E CA 1.719 57.963 56.400 -0.260 0.000 0.801 154 E CB -0.646 29.123 29.700 0.114 0.000 0.750 154 E HN 0.430 nan 8.360 nan 0.000 0.452 155 I N 0.246 120.682 120.570 -0.223 0.000 2.142 155 I HA -0.346 3.825 4.170 0.002 0.000 0.240 155 I C 2.784 178.702 176.117 -0.333 0.000 1.078 155 I CA 0.995 62.116 61.300 -0.298 0.000 1.343 155 I CB -0.360 37.417 38.000 -0.371 0.000 1.046 155 I HN 0.192 nan 8.210 nan 0.000 0.405 156 C N 0.509 119.549 119.300 -0.432 0.000 2.413 156 C HA -0.165 4.296 4.460 0.002 0.000 0.276 156 C C 3.334 178.151 174.990 -0.289 0.000 1.236 156 C CA 1.545 60.350 59.018 -0.354 0.000 1.735 156 C CB -1.160 26.384 27.740 -0.326 0.000 2.031 156 C HN 0.667 nan 8.230 nan 0.000 0.474 157 S N 0.016 115.400 115.700 -0.527 0.000 2.402 157 S HA -0.155 4.316 4.470 0.002 0.000 0.229 157 S C 1.544 175.957 174.600 -0.313 0.000 1.021 157 S CA 1.982 59.841 58.200 -0.567 0.000 0.974 157 S CB -0.976 61.429 63.200 -1.324 0.000 0.800 157 S HN 0.614 nan 8.310 nan 0.000 0.484 158 T N 2.459 116.843 114.554 -0.284 0.000 2.665 158 T HA -0.114 4.237 4.350 0.002 0.000 0.268 158 T C 1.953 176.595 174.700 -0.097 0.000 1.035 158 T CA 2.146 64.152 62.100 -0.157 0.000 1.151 158 T CB -1.060 67.738 68.868 -0.117 0.000 0.862 158 T HN 0.592 nan 8.240 nan 0.000 0.438 159 T N 2.231 116.737 114.554 -0.080 0.000 2.737 159 T HA 0.066 4.417 4.350 0.002 0.000 0.265 159 T C 2.011 176.796 174.700 0.141 0.000 1.038 159 T CA 0.822 62.934 62.100 0.020 0.000 1.144 159 T CB -0.442 68.426 68.868 -0.000 0.000 0.866 159 T HN 0.242 nan 8.240 nan 0.000 0.434 160 L N 0.480 121.753 121.223 0.083 0.000 2.042 160 L HA -0.061 4.280 4.340 0.002 0.000 0.210 160 L C 2.384 179.336 176.870 0.137 0.000 1.076 160 L CA 1.139 56.065 54.840 0.143 0.000 0.749 160 L CB -0.618 41.510 42.059 0.115 0.000 0.893 160 L HN 0.257 nan 8.230 nan 0.000 0.432 161 L N -1.106 120.138 121.223 0.035 0.000 2.265 161 L HA -0.172 4.169 4.340 0.002 0.000 0.215 161 L C 2.407 179.262 176.870 -0.026 0.000 1.117 161 L CA 0.416 55.264 54.840 0.013 0.000 0.782 161 L CB -0.465 41.578 42.059 -0.026 0.000 0.914 161 L HN 0.066 nan 8.230 nan 0.000 0.441 162 V N -0.736 119.126 119.914 -0.087 0.000 2.343 162 V HA -0.269 3.852 4.120 0.002 0.000 0.247 162 V C 1.937 177.807 176.094 -0.373 0.000 1.051 162 V CA 1.969 64.087 62.300 -0.303 0.000 1.036 162 V CB -0.490 31.025 31.823 -0.514 0.000 0.654 162 V HN 0.320 nan 8.190 nan 0.000 0.451 163 F N -0.565 119.416 119.950 0.052 0.000 2.656 163 F HA 0.282 4.809 4.527 0.000 0.000 0.291 163 F C 1.334 177.178 175.800 0.073 0.000 1.122 163 F CA 0.388 58.436 58.000 0.079 0.000 1.427 163 F CB 0.390 39.481 39.000 0.152 0.000 1.125 163 F HN -0.049 nan 8.300 nan 0.000 0.583 164 K N 0.667 121.193 120.400 0.209 0.000 2.752 164 K HA 0.257 4.578 4.320 0.002 0.000 0.199 164 K C -2.469 174.182 176.600 0.084 0.000 1.069 164 K CA -1.593 54.779 56.287 0.142 0.000 1.033 164 K CB 1.137 33.737 32.500 0.167 0.000 1.229 164 K HN -0.190 nan 8.250 nan 0.000 0.572 165 P HA -0.192 nan 4.420 nan 0.000 0.216 165 P C 0.470 177.793 177.300 0.037 0.000 1.150 165 P CA 1.254 64.369 63.100 0.025 0.000 0.843 165 P CB 0.179 31.884 31.700 0.008 0.000 0.787 166 D N -0.937 119.489 120.400 0.044 0.000 2.349 166 D HA -0.066 4.575 4.640 0.002 0.000 0.224 166 D C 1.682 178.024 176.300 0.069 0.000 1.029 166 D CA 0.014 54.041 54.000 0.045 0.000 0.879 166 D CB -1.036 39.782 40.800 0.031 0.000 0.906 166 D HN 0.040 nan 8.370 nan 0.000 0.528 167 L N -0.010 121.267 121.223 0.090 0.000 2.103 167 L HA -0.148 4.193 4.340 0.002 0.000 0.215 167 L C 1.575 178.558 176.870 0.189 0.000 1.080 167 L CA 1.738 56.655 54.840 0.128 0.000 0.764 167 L CB -0.165 41.972 42.059 0.130 0.000 0.890 167 L HN 0.175 nan 8.230 nan 0.000 0.435 168 L N -1.426 119.901 121.223 0.173 0.000 2.857 168 L HA 0.156 4.497 4.340 0.002 0.000 0.249 168 L C 1.186 178.137 176.870 0.135 0.000 1.172 168 L CA -0.348 54.631 54.840 0.231 0.000 0.980 168 L CB -0.205 41.992 42.059 0.230 0.000 1.299 168 L HN 0.055 nan 8.230 nan 0.000 0.535 169 D N 1.026 121.469 120.400 0.072 0.000 2.149 169 D HA -0.186 4.455 4.640 0.002 0.000 0.198 169 D C 1.277 177.551 176.300 -0.042 0.000 0.990 169 D CA 1.481 55.491 54.000 0.016 0.000 0.839 169 D CB -0.117 40.688 40.800 0.008 0.000 0.948 169 D HN 0.427 nan 8.370 nan 0.000 0.460 170 N N -0.540 118.082 118.700 -0.129 0.000 2.322 170 N HA -0.006 4.735 4.740 0.002 0.000 0.194 170 N C -0.169 175.004 175.510 -0.561 0.000 1.126 170 N CA 0.084 52.933 53.050 -0.335 0.000 0.845 170 N CB 0.407 38.626 38.487 -0.447 0.000 0.976 170 N HN 0.200 nan 8.380 nan 0.000 0.475 171 H N -0.195 118.897 119.070 0.037 0.000 2.439 171 H HA 0.155 4.712 4.556 0.001 0.000 0.230 171 H C -1.813 173.544 175.328 0.047 0.000 1.420 171 H CA -1.470 54.600 56.048 0.037 0.000 1.305 171 H CB 0.906 30.697 29.762 0.049 0.000 1.667 171 H HN 0.163 nan 8.280 nan 0.000 0.515 172 P HA -0.175 nan 4.420 nan 0.000 0.217 172 P C 1.453 178.798 177.300 0.074 0.000 1.148 172 P CA 1.078 64.220 63.100 0.070 0.000 0.828 172 P CB 0.383 32.100 31.700 0.029 0.000 0.783 173 R N -0.568 119.972 120.500 0.066 0.000 2.115 173 R HA 0.012 4.353 4.340 0.002 0.000 0.230 173 R C 2.547 178.878 176.300 0.052 0.000 1.111 173 R CA 0.888 57.008 56.100 0.034 0.000 0.976 173 R CB -0.734 29.569 30.300 0.004 0.000 0.870 173 R HN 0.278 nan 8.270 nan 0.000 0.445 174 L N 0.092 121.377 121.223 0.104 0.000 2.156 174 L HA -0.096 4.245 4.340 0.002 0.000 0.208 174 L C 2.288 179.377 176.870 0.365 0.000 1.095 174 L CA 0.614 55.566 54.840 0.187 0.000 0.770 174 L CB -0.347 41.810 42.059 0.165 0.000 0.914 174 L HN -0.014 nan 8.230 nan 0.000 0.439 175 V N -0.443 119.619 119.914 0.246 0.000 2.261 175 V HA -0.289 3.832 4.120 0.002 0.000 0.246 175 V C 2.575 178.754 176.094 0.141 0.000 1.047 175 V CA 2.406 64.815 62.300 0.183 0.000 1.015 175 V CB -0.976 30.920 31.823 0.122 0.000 0.642 175 V HN 0.448 nan 8.190 nan 0.000 0.446 176 T N 0.784 115.395 114.554 0.095 0.000 2.635 176 T HA -0.267 4.084 4.350 0.002 0.000 0.267 176 T C 1.920 176.649 174.700 0.049 0.000 1.040 176 T CA 2.199 64.326 62.100 0.045 0.000 1.156 176 T CB -0.485 68.381 68.868 -0.002 0.000 0.863 176 T HN 0.302 nan 8.240 nan 0.000 0.430 177 L N 1.176 122.447 121.223 0.080 0.000 2.012 177 L HA -0.077 4.264 4.340 0.002 0.000 0.210 177 L C 2.495 179.529 176.870 0.273 0.000 1.073 177 L CA 1.764 56.678 54.840 0.124 0.000 0.748 177 L CB -0.583 41.575 42.059 0.165 0.000 0.891 177 L HN 0.105 nan 8.230 nan 0.000 0.431 178 R N -0.450 120.251 120.500 0.334 0.000 2.096 178 R HA -0.201 4.140 4.340 0.002 0.000 0.240 178 R C 2.290 178.687 176.300 0.162 0.000 1.139 178 R CA 2.141 58.372 56.100 0.218 0.000 0.952 178 R CB -0.289 30.080 30.300 0.115 0.000 0.854 178 R HN 0.408 nan 8.270 nan 0.000 0.436 179 K N 0.189 120.666 120.400 0.127 0.000 2.155 179 K HA -0.102 4.219 4.320 0.002 0.000 0.203 179 K C 1.980 178.651 176.600 0.118 0.000 1.052 179 K CA 1.041 57.387 56.287 0.098 0.000 0.948 179 K CB 0.053 32.593 32.500 0.067 0.000 0.728 179 K HN 0.118 nan 8.250 nan 0.000 0.448 180 K N 0.591 121.064 120.400 0.121 0.000 2.057 180 K HA -0.094 4.227 4.320 0.002 0.000 0.206 180 K C 2.040 178.851 176.600 0.351 0.000 1.050 180 K CA 1.057 57.441 56.287 0.162 0.000 0.935 180 K CB -0.071 32.398 32.500 -0.050 0.000 0.715 180 K HN -0.089 nan 8.250 nan 0.000 0.439 181 V N 1.756 121.918 119.914 0.414 0.000 2.287 181 V HA -0.298 3.823 4.120 0.002 0.000 0.248 181 V C 2.130 178.373 176.094 0.248 0.000 1.053 181 V CA 1.797 64.365 62.300 0.446 0.000 1.027 181 V CB -0.501 31.606 31.823 0.473 0.000 0.646 181 V HN 0.370 nan 8.190 nan 0.000 0.447 182 Q N -0.411 119.495 119.800 0.175 0.000 2.291 182 Q HA -0.102 4.239 4.340 0.002 0.000 0.206 182 Q C 2.157 178.206 176.000 0.082 0.000 0.976 182 Q CA 1.494 57.350 55.803 0.088 0.000 0.875 182 Q CB -0.297 28.484 28.738 0.072 0.000 0.927 182 Q HN 0.699 nan 8.270 nan 0.000 0.450 183 A N 0.355 123.252 122.820 0.127 0.000 2.132 183 A HA 0.099 4.420 4.320 0.002 0.000 0.213 183 A C 0.837 178.502 177.584 0.135 0.000 1.154 183 A CA -0.213 51.893 52.037 0.115 0.000 0.753 183 A CB 0.015 19.086 19.000 0.119 0.000 0.826 183 A HN 0.206 nan 8.150 nan 0.000 0.469 184 I N 1.159 121.839 120.570 0.184 0.000 2.742 184 I HA 0.007 4.178 4.170 0.002 0.000 0.287 184 I C -1.430 174.759 176.117 0.120 0.000 1.186 184 I CA -1.152 60.268 61.300 0.200 0.000 1.417 184 I CB 0.911 39.094 38.000 0.305 0.000 1.377 184 I HN 0.093 nan 8.210 nan 0.000 0.556 185 P HA -0.262 nan 4.420 nan 0.000 0.217 185 P C 1.287 178.612 177.300 0.042 0.000 1.151 185 P CA 1.509 64.641 63.100 0.054 0.000 0.849 185 P CB 0.216 31.940 31.700 0.039 0.000 0.787 186 A N -1.078 121.766 122.820 0.040 0.000 1.968 186 A HA -0.116 4.205 4.320 0.002 0.000 0.217 186 A C 2.070 179.675 177.584 0.036 0.000 1.169 186 A CA 1.135 53.193 52.037 0.034 0.000 0.638 186 A CB -1.185 17.819 19.000 0.006 0.000 0.812 186 A HN 0.039 nan 8.150 nan 0.000 0.446 187 I N -0.098 120.466 120.570 -0.009 0.000 2.286 187 I HA -0.145 4.026 4.170 0.002 0.000 0.245 187 I C 2.931 179.001 176.117 -0.079 0.000 1.104 187 I CA 1.277 62.478 61.300 -0.165 0.000 1.397 187 I CB -1.638 36.189 38.000 -0.290 0.000 1.072 187 I HN 0.339 nan 8.210 nan 0.000 0.417 188 A N 1.375 124.185 122.820 -0.018 0.000 1.883 188 A HA -0.248 4.073 4.320 0.002 0.000 0.217 188 A C 2.130 179.715 177.584 0.003 0.000 1.186 188 A CA 2.096 54.130 52.037 -0.005 0.000 0.624 188 A CB -0.801 18.210 19.000 0.019 0.000 0.822 188 A HN 0.395 nan 8.150 nan 0.000 0.444 189 N N -1.037 117.685 118.700 0.036 0.000 2.069 189 N HA -0.185 4.556 4.740 0.002 0.000 0.191 189 N C 1.537 177.102 175.510 0.092 0.000 1.031 189 N CA 1.457 54.539 53.050 0.055 0.000 0.852 189 N CB -0.529 38.002 38.487 0.072 0.000 1.018 189 N HN 0.816 nan 8.380 nan 0.000 0.423 190 W N 1.620 122.880 121.300 -0.067 0.000 2.355 190 W HA -0.108 4.553 4.660 0.002 0.000 0.309 190 W C 1.706 178.197 176.519 -0.046 0.000 1.206 190 W CA 0.780 58.093 57.345 -0.054 0.000 1.284 190 W CB -0.380 29.017 29.460 -0.105 0.000 1.145 190 W HN -0.006 nan 8.180 nan 0.000 0.502 191 I N 1.324 121.756 120.570 -0.231 0.000 2.194 191 I HA -0.384 3.787 4.170 0.002 0.000 0.246 191 I C 2.575 178.524 176.117 -0.279 0.000 1.093 191 I CA 2.124 63.247 61.300 -0.296 0.000 1.355 191 I CB -0.640 37.284 38.000 -0.127 0.000 1.046 191 I HN 0.002 nan 8.210 nan 0.000 0.413 192 K N 1.164 121.456 120.400 -0.180 0.000 2.217 192 K HA -0.103 4.218 4.320 0.002 0.000 0.202 192 K C 2.142 178.635 176.600 -0.179 0.000 1.051 192 K CA 1.030 57.233 56.287 -0.140 0.000 0.952 192 K CB 0.079 32.535 32.500 -0.072 0.000 0.736 192 K HN 0.230 nan 8.250 nan 0.000 0.453 193 R N 0.786 121.144 120.500 -0.236 0.000 2.189 193 R HA 0.051 4.392 4.340 0.002 0.000 0.203 193 R C 0.487 176.554 176.300 -0.389 0.000 1.012 193 R CA 0.087 56.057 56.100 -0.217 0.000 1.015 193 R CB 0.021 30.274 30.300 -0.079 0.000 0.938 193 R HN 0.234 nan 8.270 nan 0.000 0.472 194 R N 2.459 122.494 120.500 -0.775 0.000 2.679 194 R HA 0.147 4.488 4.340 0.002 0.000 0.268 194 R C -2.423 173.655 176.300 -0.371 0.000 1.044 194 R CA -1.460 54.108 56.100 -0.886 0.000 1.105 194 R CB -0.486 28.954 30.300 -1.433 0.000 0.989 194 R HN -0.235 nan 8.270 nan 0.000 0.447 195 P HA -0.057 nan 4.420 nan 0.000 0.264 195 P C -0.955 176.288 177.300 -0.094 0.000 1.193 195 P CA 0.222 63.265 63.100 -0.096 0.000 0.763 195 P CB 0.517 32.207 31.700 -0.016 0.000 0.810 196 Q N 1.761 121.511 119.800 -0.082 0.000 2.296 196 Q HA 0.311 4.652 4.340 0.002 0.000 0.263 196 Q C 0.225 176.197 176.000 -0.047 0.000 1.026 196 Q CA 0.173 55.933 55.803 -0.071 0.000 0.912 196 Q CB 0.378 29.075 28.738 -0.068 0.000 1.198 196 Q HN 0.516 nan 8.270 nan 0.000 0.407 197 T N -1.597 112.932 114.554 -0.040 0.000 2.903 197 T HA 0.291 4.642 4.350 0.002 0.000 0.299 197 T C 0.572 175.247 174.700 -0.042 0.000 1.093 197 T CA -1.054 61.028 62.100 -0.030 0.000 1.002 197 T CB 1.961 70.827 68.868 -0.003 0.000 1.127 197 T HN 0.553 nan 8.240 nan 0.000 0.488 198 K N 0.740 121.112 120.400 -0.048 0.000 2.002 198 K HA 0.063 4.384 4.320 0.002 0.000 0.209 198 K C 0.419 176.984 176.600 -0.057 0.000 1.048 198 K CA 1.007 57.253 56.287 -0.069 0.000 0.930 198 K CB -0.186 32.273 32.500 -0.069 0.000 0.714 198 K HN 0.638 nan 8.250 nan 0.000 0.438 199 L N 0.000 121.207 121.223 -0.027 0.000 2.949 199 L HA 0.000 4.341 4.340 0.002 0.000 0.249 199 L CA 0.000 54.822 54.840 -0.029 0.000 0.813 199 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502