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 2qw4_1_A DATA FIRST_RESID 32 DATA SEQUENCE NLLTSLVRAH LDSGPSTAKL DYSKFQELVL PHFGKEDAGD VQQFYDLLSG DATA SEQUENCE SLEVIRKWAE KIPGFAELSP ADQDLLLESA FLELFILRLA YRSKPGEGKL DATA SEQUENCE IFCSGLVLHR LQCARGFGDW IDSILAFSRS LHSLLVDVPA FACLSALVLI DATA SEQUENCE TDRHGLQEPR RVEELQNRIA SCLKEHVAAV AGXXXPASCL SRLLGKLPEL DATA SEQUENCE RTLCTQGLQR IFYLKLEDLV PPPPIIDKIF MDT 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 32 N HA 0.000 nan 4.740 nan 0.000 0.220 32 N C 0.000 175.512 175.510 0.003 0.000 1.280 32 N CA 0.000 53.053 53.050 0.006 0.000 0.885 32 N CB 0.000 38.492 38.487 0.008 0.000 1.341 33 L N 0.920 122.143 121.223 0.001 0.000 2.005 33 L HA 0.126 4.461 4.340 -0.008 0.000 0.207 33 L C 2.291 179.156 176.870 -0.008 0.000 1.072 33 L CA 1.645 56.483 54.840 -0.004 0.000 0.744 33 L CB -1.225 40.832 42.059 -0.003 0.000 0.895 33 L HN 0.682 nan 8.230 nan 0.000 0.433 34 L N -0.534 120.681 121.223 -0.013 0.000 2.089 34 L HA -0.259 4.076 4.340 -0.008 0.000 0.213 34 L C 2.283 179.136 176.870 -0.028 0.000 1.079 34 L CA 2.530 57.350 54.840 -0.033 0.000 0.758 34 L CB -1.057 40.970 42.059 -0.053 0.000 0.891 34 L HN 0.418 nan 8.230 nan 0.000 0.433 35 T N -0.990 113.557 114.554 -0.012 0.000 2.643 35 T HA -0.163 4.182 4.350 -0.008 0.000 0.264 35 T C 1.902 176.610 174.700 0.014 0.000 1.045 35 T CA 1.758 63.859 62.100 0.002 0.000 1.155 35 T CB -0.375 68.498 68.868 0.007 0.000 0.863 35 T HN 0.544 nan 8.240 nan 0.000 0.420 36 S N 1.924 117.629 115.700 0.008 0.000 2.387 36 S HA -0.074 4.391 4.470 -0.008 0.000 0.230 36 S C 2.048 176.659 174.600 0.018 0.000 1.035 36 S CA 0.999 59.205 58.200 0.009 0.000 1.014 36 S CB -0.666 62.531 63.200 -0.005 0.000 0.836 36 S HN 0.346 nan 8.310 nan 0.000 0.466 37 L N 0.877 122.110 121.223 0.015 0.000 2.056 37 L HA -0.074 4.261 4.340 -0.008 0.000 0.207 37 L C 2.470 179.410 176.870 0.116 0.000 1.078 37 L CA 0.886 55.752 54.840 0.044 0.000 0.749 37 L CB -0.716 41.354 42.059 0.018 0.000 0.901 37 L HN 0.214 nan 8.230 nan 0.000 0.433 38 V N -0.356 119.605 119.914 0.079 0.000 2.307 38 V HA -0.232 3.883 4.120 -0.008 0.000 0.245 38 V C 2.716 178.909 176.094 0.166 0.000 1.045 38 V CA 1.542 63.911 62.300 0.114 0.000 1.024 38 V CB -0.608 31.244 31.823 0.050 0.000 0.651 38 V HN 0.403 nan 8.190 nan 0.000 0.449 39 R N 0.288 120.854 120.500 0.111 0.000 2.083 39 R HA -0.161 4.174 4.340 -0.008 0.000 0.237 39 R C 2.439 178.827 176.300 0.146 0.000 1.137 39 R CA 1.675 57.839 56.100 0.105 0.000 0.951 39 R CB -1.069 29.270 30.300 0.065 0.000 0.851 39 R HN 0.538 nan 8.270 nan 0.000 0.434 40 A N 0.767 123.682 122.820 0.158 0.000 1.883 40 A HA -0.271 4.044 4.320 -0.008 0.000 0.217 40 A C 2.093 179.955 177.584 0.463 0.000 1.186 40 A CA 2.092 54.261 52.037 0.220 0.000 0.624 40 A CB -0.890 18.138 19.000 0.046 0.000 0.822 40 A HN 0.536 nan 8.150 nan 0.000 0.444 41 H N -0.334 118.974 119.070 0.396 0.000 2.267 41 H HA -0.064 4.487 4.556 -0.009 0.000 0.297 41 H C 1.806 177.240 175.328 0.176 0.000 1.080 41 H CA 2.135 58.368 56.048 0.309 0.000 1.278 41 H CB -0.371 29.544 29.762 0.255 0.000 1.365 41 H HN 0.330 nan 8.280 nan 0.000 0.489 42 L N 0.074 121.400 121.223 0.171 0.000 2.046 42 L HA -0.158 4.177 4.340 -0.008 0.000 0.208 42 L C 1.412 178.289 176.870 0.013 0.000 1.077 42 L CA 1.453 56.327 54.840 0.057 0.000 0.747 42 L CB -0.255 41.890 42.059 0.143 0.000 0.896 42 L HN 0.404 nan 8.230 nan 0.000 0.432 43 D N -1.373 119.069 120.400 0.069 0.000 2.352 43 D HA -0.061 4.574 4.640 -0.008 0.000 0.232 43 D C 1.823 178.157 176.300 0.056 0.000 1.055 43 D CA 0.938 54.974 54.000 0.060 0.000 0.891 43 D CB 0.361 41.207 40.800 0.076 0.000 0.897 43 D HN 0.373 nan 8.370 nan 0.000 0.529 44 S N -1.334 114.385 115.700 0.031 0.000 3.039 44 S HA 0.190 4.655 4.470 -0.008 0.000 0.251 44 S C 1.394 175.966 174.600 -0.046 0.000 1.064 44 S CA 0.079 58.299 58.200 0.034 0.000 0.822 44 S CB -0.089 63.188 63.200 0.128 0.000 0.802 44 S HN 0.078 nan 8.310 nan 0.000 0.519 45 G N 3.641 112.348 108.800 -0.155 0.000 2.554 45 G HA2 0.451 4.406 3.960 -0.008 0.000 0.238 45 G HA3 0.451 4.406 3.960 -0.008 0.000 0.238 45 G C -2.565 172.276 174.900 -0.097 0.000 1.259 45 G CA -0.969 44.031 45.100 -0.167 0.000 0.843 45 G HN 0.422 nan 8.290 nan 0.000 0.582 46 P HA 0.100 nan 4.420 nan 0.000 0.269 46 P C 0.417 177.684 177.300 -0.055 0.000 1.263 46 P CA -0.151 62.920 63.100 -0.048 0.000 0.813 46 P CB 0.508 32.183 31.700 -0.043 0.000 0.868 47 S N 2.460 118.137 115.700 -0.038 0.000 2.555 47 S HA 0.036 4.501 4.470 -0.008 0.000 0.293 47 S C 0.651 175.235 174.600 -0.027 0.000 1.248 47 S CA -0.364 57.817 58.200 -0.030 0.000 1.096 47 S CB -0.839 62.353 63.200 -0.013 0.000 0.881 47 S HN 0.557 nan 8.310 nan 0.000 0.498 48 T N 1.137 115.668 114.554 -0.038 0.000 2.736 48 T HA 0.411 4.756 4.350 -0.008 0.000 0.275 48 T C 0.915 175.611 174.700 -0.008 0.000 0.962 48 T CA -0.179 61.903 62.100 -0.030 0.000 1.214 48 T CB -0.481 68.356 68.868 -0.052 0.000 0.904 48 T HN 2.236 nan 8.240 nan 0.000 0.529 49 A N 2.470 125.298 122.820 0.015 0.000 4.901 49 A HA 0.024 4.339 4.320 -0.008 0.000 0.128 49 A C 0.732 178.328 177.584 0.019 0.000 1.259 49 A CA -0.076 51.971 52.037 0.017 0.000 1.308 49 A CB -1.550 nan 19.000 nan 0.000 0.704 49 A HN 0.576 nan 8.150 nan 0.000 0.628 50 K N -0.364 120.050 120.400 0.023 0.000 2.817 50 K HA 0.298 4.614 4.320 -0.008 0.000 0.183 50 K C -0.595 176.022 176.600 0.028 0.000 1.145 50 K CA 0.192 56.494 56.287 0.025 0.000 1.114 50 K CB 0.218 32.727 32.500 0.015 0.000 0.767 50 K HN 0.667 nan 8.250 nan 0.000 0.453 51 L N 0.729 121.977 121.223 0.041 0.000 2.255 51 L HA 0.450 4.785 4.340 -0.008 0.000 0.289 51 L C 0.181 177.077 176.870 0.043 0.000 1.046 51 L CA -0.857 53.983 54.840 0.001 0.000 0.816 51 L CB 0.341 42.361 42.059 -0.066 0.000 1.197 51 L HN -0.090 nan 8.230 nan 0.000 0.427 52 D N 1.982 122.391 120.400 0.015 0.000 2.389 52 D HA -0.067 4.568 4.640 -0.008 0.000 0.263 52 D C -0.023 176.291 176.300 0.025 0.000 1.255 52 D CA 0.460 54.494 54.000 0.057 0.000 0.914 52 D CB 0.332 41.158 40.800 0.042 0.000 1.116 52 D HN 0.499 nan 8.370 nan 0.000 0.502 53 Y N 1.363 121.683 120.300 0.033 0.000 2.493 53 Y HA 0.026 4.571 4.550 -0.008 0.000 0.275 53 Y C 2.301 178.273 175.900 0.120 0.000 1.183 53 Y CA 0.135 58.274 58.100 0.066 0.000 1.258 53 Y CB 0.089 38.563 38.460 0.022 0.000 1.108 53 Y HN 0.449 nan 8.280 nan 0.000 0.521 54 S N -0.611 115.215 115.700 0.210 0.000 2.507 54 S HA -0.090 4.375 4.470 -0.008 0.000 0.235 54 S C 1.321 176.003 174.600 0.136 0.000 0.988 54 S CA 0.757 59.049 58.200 0.155 0.000 0.944 54 S CB -0.117 63.145 63.200 0.102 0.000 0.762 54 S HN 0.407 nan 8.310 nan 0.000 0.526 55 K N -0.097 120.393 120.400 0.150 0.000 2.413 55 K HA 0.282 4.597 4.320 -0.008 0.000 0.204 55 K C -0.390 176.306 176.600 0.160 0.000 1.041 55 K CA -0.500 55.858 56.287 0.119 0.000 1.082 55 K CB 0.256 32.804 32.500 0.080 0.000 0.871 55 K HN 0.407 nan 8.250 nan 0.000 0.535 56 F N 2.950 122.953 119.950 0.089 0.000 2.529 56 F HA 0.024 4.546 4.527 -0.009 0.000 0.365 56 F C -0.121 175.736 175.800 0.095 0.000 1.102 56 F CA 0.439 58.504 58.000 0.109 0.000 1.271 56 F CB 0.528 39.641 39.000 0.189 0.000 1.120 56 F HN -0.078 nan 8.300 nan 0.000 0.579 57 Q N 4.606 123.907 119.800 -0.833 0.000 2.337 57 Q HA 0.105 4.440 4.340 -0.008 0.000 0.264 57 Q C -1.040 174.349 176.000 -1.017 0.000 1.007 57 Q CA -0.967 54.395 55.803 -0.735 0.000 0.727 57 Q CB 1.628 30.153 28.738 -0.355 0.000 1.256 57 Q HN 0.558 nan 8.270 nan 0.000 0.467 58 E N 3.334 123.013 120.200 -0.868 0.000 2.406 58 E HA 0.052 4.397 4.350 -0.008 0.000 0.247 58 E C -1.420 174.911 176.600 -0.450 0.000 1.160 58 E CA 0.527 56.653 56.400 -0.457 0.000 0.950 58 E CB -0.094 29.590 29.700 -0.028 0.000 0.993 58 E HN 0.387 nan 8.360 nan 0.000 0.472 59 L N 3.802 124.569 121.223 -0.760 0.000 2.342 59 L HA 0.396 4.731 4.340 -0.008 0.000 0.271 59 L C 0.321 177.001 176.870 -0.317 0.000 1.008 59 L CA -0.821 53.738 54.840 -0.468 0.000 0.818 59 L CB 2.102 43.916 42.059 -0.408 0.000 1.296 59 L HN 0.274 nan 8.230 nan 0.000 0.427 60 V N 3.081 122.916 119.914 -0.132 0.000 3.276 60 V HA 0.186 4.301 4.120 -0.008 0.000 0.319 60 V C -0.038 176.046 176.094 -0.017 0.000 1.427 60 V CA 0.017 62.293 62.300 -0.040 0.000 1.102 60 V CB 0.828 32.643 31.823 -0.014 0.000 1.020 60 V HN 0.433 nan 8.190 nan 0.000 0.456 61 L N 3.498 124.703 121.223 -0.030 0.000 2.417 61 L HA 0.508 4.843 4.340 -0.008 0.000 0.258 61 L C -2.451 174.445 176.870 0.044 0.000 1.088 61 L CA -1.467 53.376 54.840 0.006 0.000 0.975 61 L CB 0.880 42.944 42.059 0.009 0.000 1.341 61 L HN 0.195 nan 8.230 nan 0.000 0.431 62 P HA 0.047 nan 4.420 nan 0.000 0.265 62 P C -0.874 176.473 177.300 0.078 0.000 1.193 62 P CA 0.310 63.452 63.100 0.069 0.000 0.765 62 P CB 0.352 32.080 31.700 0.048 0.000 0.823 63 H N 1.696 120.775 119.070 0.015 0.000 2.661 63 H HA 0.480 5.031 4.556 -0.009 0.000 0.290 63 H C -0.046 175.291 175.328 0.015 0.000 1.082 63 H CA -0.136 55.918 56.048 0.011 0.000 1.234 63 H CB -0.482 29.288 29.762 0.012 0.000 1.387 63 H HN 0.306 nan 8.280 nan 0.000 0.476 64 F N 2.657 122.479 119.950 -0.213 0.000 2.602 64 F HA 0.470 4.992 4.527 -0.008 0.000 0.385 64 F C 1.076 176.802 175.800 -0.122 0.000 1.063 64 F CA 0.235 58.149 58.000 -0.143 0.000 1.233 64 F CB -0.350 nan 39.000 nan 0.000 1.067 64 F HN 0.876 nan 8.300 nan 0.000 0.564 65 G N 2.106 110.924 108.800 0.029 0.000 2.351 65 G HA2 0.388 4.343 3.960 -0.008 0.000 0.296 65 G HA3 0.388 4.343 3.960 -0.008 0.000 0.296 65 G C -1.084 173.875 174.900 0.099 0.000 1.685 65 G CA -1.020 44.137 45.100 0.095 0.000 0.936 65 G HN 0.999 nan 8.290 nan 0.000 0.714 66 K N 1.391 121.839 120.400 0.080 0.000 2.310 66 K HA 0.361 4.676 4.320 -0.008 0.000 0.290 66 K C 0.333 176.984 176.600 0.084 0.000 1.077 66 K CA -0.401 55.936 56.287 0.084 0.000 0.922 66 K CB 0.244 32.789 32.500 0.074 0.000 1.057 66 K HN 0.561 nan 8.250 nan 0.000 0.479 67 E N 2.501 122.755 120.200 0.089 0.000 3.557 67 E HA -0.221 4.124 4.350 -0.008 0.000 0.264 67 E C -0.453 176.173 176.600 0.043 0.000 0.847 67 E CA 0.734 57.173 56.400 0.065 0.000 0.966 67 E CB -0.315 29.420 29.700 0.059 0.000 0.905 67 E HN 0.520 nan 8.360 nan 0.000 0.567 68 D N 1.795 122.217 120.400 0.035 0.000 2.383 68 D HA 0.363 4.998 4.640 -0.008 0.000 0.248 68 D C 0.744 177.056 176.300 0.020 0.000 1.170 68 D CA -0.215 53.799 54.000 0.024 0.000 0.977 68 D CB 0.738 41.553 40.800 0.024 0.000 1.120 68 D HN 0.329 nan 8.370 nan 0.000 0.481 69 A N 0.321 123.152 122.820 0.017 0.000 2.178 69 A HA 0.055 4.370 4.320 -0.008 0.000 0.218 69 A C 2.023 179.630 177.584 0.039 0.000 1.157 69 A CA 1.423 53.475 52.037 0.024 0.000 0.689 69 A CB -1.306 17.704 19.000 0.016 0.000 0.787 69 A HN 0.684 nan 8.150 nan 0.000 0.465 70 G N -0.121 108.698 108.800 0.032 0.000 2.403 70 G HA2 -0.154 3.801 3.960 -0.008 0.000 0.216 70 G HA3 -0.154 3.801 3.960 -0.008 0.000 0.216 70 G C 1.095 176.027 174.900 0.053 0.000 1.154 70 G CA 0.998 46.120 45.100 0.037 0.000 0.784 70 G HN 0.513 nan 8.290 nan 0.000 0.538 71 D N 0.741 121.170 120.400 0.048 0.000 2.084 71 D HA -0.092 4.543 4.640 -0.008 0.000 0.196 71 D C 2.787 179.136 176.300 0.081 0.000 0.985 71 D CA 0.993 55.030 54.000 0.062 0.000 0.826 71 D CB -0.541 40.284 40.800 0.042 0.000 0.978 71 D HN 0.215 nan 8.370 nan 0.000 0.456 72 V N 1.044 120.989 119.914 0.052 0.000 2.490 72 V HA -0.215 3.900 4.120 -0.008 0.000 0.250 72 V C 2.463 178.691 176.094 0.223 0.000 1.061 72 V CA 1.326 63.660 62.300 0.056 0.000 1.064 72 V CB -0.543 31.315 31.823 0.058 0.000 0.670 72 V HN 0.054 nan 8.190 nan 0.000 0.461 73 Q N 0.419 120.332 119.800 0.187 0.000 2.123 73 Q HA -0.182 4.153 4.340 -0.008 0.000 0.199 73 Q C 2.237 178.332 176.000 0.159 0.000 0.966 73 Q CA 1.900 57.821 55.803 0.196 0.000 0.845 73 Q CB -0.358 28.446 28.738 0.111 0.000 0.907 73 Q HN 0.742 nan 8.270 nan 0.000 0.439 74 Q N -1.013 118.860 119.800 0.122 0.000 2.002 74 Q HA -0.194 4.141 4.340 -0.008 0.000 0.204 74 Q C 1.798 177.858 176.000 0.099 0.000 0.988 74 Q CA 1.900 57.757 55.803 0.091 0.000 0.843 74 Q CB -0.519 28.270 28.738 0.086 0.000 0.908 74 Q HN 0.435 nan 8.270 nan 0.000 0.420 75 F N 0.055 119.979 119.950 -0.042 0.000 2.063 75 F HA -0.344 4.178 4.527 -0.009 0.000 0.297 75 F C 1.643 177.337 175.800 -0.176 0.000 1.099 75 F CA 2.044 59.942 58.000 -0.171 0.000 1.220 75 F CB -0.584 38.169 39.000 -0.411 0.000 0.972 75 F HN 0.245 nan 8.300 nan 0.000 0.487 76 Y N 0.301 120.574 120.300 -0.045 0.000 2.314 76 Y HA -0.124 4.421 4.550 -0.009 0.000 0.293 76 Y C 2.318 178.134 175.900 -0.141 0.000 1.129 76 Y CA 1.393 59.405 58.100 -0.147 0.000 1.201 76 Y CB -0.802 37.648 38.460 -0.018 0.000 0.999 76 Y HN 0.098 nan 8.280 nan 0.000 0.541 77 D N -0.614 119.820 120.400 0.058 0.000 2.149 77 D HA -0.097 4.538 4.640 -0.008 0.000 0.201 77 D C 2.034 178.324 176.300 -0.017 0.000 0.972 77 D CA 0.820 54.831 54.000 0.018 0.000 0.835 77 D CB -0.270 40.545 40.800 0.025 0.000 0.966 77 D HN 0.164 nan 8.370 nan 0.000 0.476 78 L N 0.485 121.668 121.223 -0.065 0.000 1.994 78 L HA -0.131 4.204 4.340 -0.008 0.000 0.208 78 L C 2.254 179.165 176.870 0.069 0.000 1.071 78 L CA 0.995 55.811 54.840 -0.041 0.000 0.745 78 L CB -1.015 40.911 42.059 -0.222 0.000 0.892 78 L HN 0.064 nan 8.230 nan 0.000 0.431 79 L N -0.761 120.394 121.223 -0.114 0.000 1.978 79 L HA -0.276 4.059 4.340 -0.008 0.000 0.218 79 L C 2.679 179.546 176.870 -0.006 0.000 1.075 79 L CA 1.810 56.582 54.840 -0.113 0.000 0.767 79 L CB -1.709 40.206 42.059 -0.240 0.000 0.890 79 L HN 0.263 nan 8.230 nan 0.000 0.434 80 S N -0.410 115.252 115.700 -0.064 0.000 2.365 80 S HA -0.204 4.261 4.470 -0.008 0.000 0.225 80 S C 1.969 176.558 174.600 -0.019 0.000 1.039 80 S CA 1.367 59.520 58.200 -0.078 0.000 1.033 80 S CB -0.719 62.455 63.200 -0.044 0.000 0.887 80 S HN 0.652 nan 8.310 nan 0.000 0.447 81 G N 0.634 109.457 108.800 0.038 0.000 2.491 81 G HA2 -0.218 3.737 3.960 -0.008 0.000 0.218 81 G HA3 -0.218 3.737 3.960 -0.008 0.000 0.218 81 G C 1.624 176.607 174.900 0.139 0.000 1.180 81 G CA 1.287 46.433 45.100 0.078 0.000 0.774 81 G HN 0.534 nan 8.290 nan 0.000 0.562 82 S N 0.089 115.939 115.700 0.251 0.000 2.402 82 S HA -0.124 4.341 4.470 -0.008 0.000 0.233 82 S C 2.158 176.967 174.600 0.348 0.000 1.030 82 S CA 1.202 59.635 58.200 0.389 0.000 1.003 82 S CB -0.249 63.406 63.200 0.758 0.000 0.813 82 S HN 0.265 nan 8.310 nan 0.000 0.477 83 L N 1.840 123.177 121.223 0.190 0.000 2.056 83 L HA 0.040 4.375 4.340 -0.008 0.000 0.207 83 L C 2.202 179.116 176.870 0.073 0.000 1.078 83 L CA 1.810 56.664 54.840 0.023 0.000 0.749 83 L CB -0.687 41.108 42.059 -0.439 0.000 0.901 83 L HN 0.244 nan 8.230 nan 0.000 0.433 84 E N -0.877 119.355 120.200 0.054 0.000 2.110 84 E HA -0.170 4.175 4.350 -0.008 0.000 0.193 84 E C 2.075 178.739 176.600 0.106 0.000 0.988 84 E CA 1.509 57.948 56.400 0.065 0.000 0.804 84 E CB 0.082 29.809 29.700 0.046 0.000 0.745 84 E HN 0.422 nan 8.360 nan 0.000 0.458 85 V N 1.345 121.333 119.914 0.123 0.000 2.261 85 V HA -0.282 3.833 4.120 -0.008 0.000 0.246 85 V C 2.434 178.639 176.094 0.185 0.000 1.047 85 V CA 1.672 64.050 62.300 0.130 0.000 1.015 85 V CB -0.429 31.456 31.823 0.104 0.000 0.642 85 V HN 0.297 nan 8.190 nan 0.000 0.446 86 I N -0.209 120.485 120.570 0.207 0.000 2.151 86 I HA -0.328 3.837 4.170 -0.008 0.000 0.243 86 I C 2.777 179.124 176.117 0.383 0.000 1.080 86 I CA 2.156 63.630 61.300 0.290 0.000 1.339 86 I CB -0.418 37.768 38.000 0.309 0.000 1.039 86 I HN 0.259 nan 8.210 nan 0.000 0.409 87 R N 1.287 121.932 120.500 0.242 0.000 2.083 87 R HA -0.238 4.097 4.340 -0.008 0.000 0.237 87 R C 2.225 178.613 176.300 0.148 0.000 1.137 87 R CA 1.833 58.037 56.100 0.172 0.000 0.951 87 R CB -0.109 30.265 30.300 0.123 0.000 0.851 87 R HN 0.115 nan 8.270 nan 0.000 0.434 88 K N -0.672 119.823 120.400 0.158 0.000 2.209 88 K HA -0.170 4.145 4.320 -0.008 0.000 0.204 88 K C 1.410 178.101 176.600 0.151 0.000 1.048 88 K CA 1.483 57.848 56.287 0.130 0.000 0.940 88 K CB -0.253 32.316 32.500 0.115 0.000 0.729 88 K HN 0.433 nan 8.250 nan 0.000 0.451 89 W N 0.127 121.422 121.300 -0.008 0.000 2.658 89 W HA 0.075 4.729 4.660 -0.009 0.000 0.263 89 W C 1.609 178.078 176.519 -0.084 0.000 1.274 89 W CA 0.880 58.210 57.345 -0.024 0.000 1.343 89 W CB -0.038 29.418 29.460 -0.006 0.000 1.106 89 W HN -0.008 nan 8.180 nan 0.000 0.615 90 A N 1.438 124.042 122.820 -0.360 0.000 1.872 90 A HA -0.191 4.124 4.320 -0.008 0.000 0.214 90 A C 1.792 179.034 177.584 -0.570 0.000 1.187 90 A CA 1.799 53.299 52.037 -0.896 0.000 0.614 90 A CB -0.916 17.531 19.000 -0.921 0.000 0.826 90 A HN 0.523 nan 8.150 nan 0.000 0.442 91 E N 0.862 120.959 120.200 -0.170 0.000 2.130 91 E HA -0.223 4.122 4.350 -0.008 0.000 0.196 91 E C 1.513 178.078 176.600 -0.058 0.000 0.998 91 E CA 1.510 57.920 56.400 0.017 0.000 0.806 91 E CB -0.373 29.360 29.700 0.055 0.000 0.738 91 E HN 0.554 nan 8.360 nan 0.000 0.459 92 K N 0.474 120.790 120.400 -0.140 0.000 2.574 92 K HA 0.041 4.357 4.320 -0.008 0.000 0.193 92 K C 0.114 176.599 176.600 -0.191 0.000 1.035 92 K CA 0.361 56.573 56.287 -0.126 0.000 0.982 92 K CB -0.137 32.318 32.500 -0.076 0.000 0.795 92 K HN 0.244 nan 8.250 nan 0.000 0.491 93 I N 3.079 123.468 120.570 -0.302 0.000 2.308 93 I HA 0.089 4.254 4.170 -0.008 0.000 0.293 93 I C -2.295 173.775 176.117 -0.079 0.000 1.078 93 I CA -2.461 58.681 61.300 -0.264 0.000 1.292 93 I CB 0.646 38.363 38.000 -0.471 0.000 1.423 93 I HN -0.260 nan 8.210 nan 0.000 0.493 94 P HA -0.050 nan 4.420 nan 0.000 0.259 94 P C 0.947 178.257 177.300 0.016 0.000 1.163 94 P CA 0.992 64.086 63.100 -0.009 0.000 0.760 94 P CB 0.501 32.194 31.700 -0.012 0.000 0.762 95 G N 2.768 111.583 108.800 0.026 0.000 2.268 95 G HA2 -0.384 3.571 3.960 -0.008 0.000 0.240 95 G HA3 -0.384 3.571 3.960 -0.008 0.000 0.240 95 G C 0.886 175.805 174.900 0.032 0.000 1.010 95 G CA 0.233 45.345 45.100 0.019 0.000 0.618 95 G HN 0.505 nan 8.290 nan 0.000 0.516 96 F N 2.326 122.230 119.950 -0.076 0.000 2.134 96 F HA 0.261 4.783 4.527 -0.009 0.000 0.299 96 F C 2.649 178.416 175.800 -0.056 0.000 1.097 96 F CA 2.517 60.470 58.000 -0.078 0.000 1.264 96 F CB -0.276 38.648 39.000 -0.127 0.000 1.001 96 F HN 0.353 nan 8.300 nan 0.000 0.479 97 A N -0.355 122.499 122.820 0.057 0.000 2.066 97 A HA -0.090 4.225 4.320 -0.008 0.000 0.218 97 A C 1.736 179.269 177.584 -0.086 0.000 1.157 97 A CA 1.422 53.456 52.037 -0.005 0.000 0.670 97 A CB -0.624 18.415 19.000 0.064 0.000 0.804 97 A HN 0.504 nan 8.150 nan 0.000 0.453 98 E N -0.349 119.801 120.200 -0.085 0.000 2.489 98 E HA 0.235 4.580 4.350 -0.008 0.000 0.193 98 E C 0.032 176.563 176.600 -0.116 0.000 1.057 98 E CA -0.234 56.118 56.400 -0.079 0.000 0.866 98 E CB -0.007 29.665 29.700 -0.047 0.000 0.916 98 E HN 0.592 nan 8.360 nan 0.000 0.500 99 L N 1.064 122.167 121.223 -0.199 0.000 2.472 99 L HA 0.141 4.476 4.340 -0.008 0.000 0.260 99 L C 0.894 177.644 176.870 -0.200 0.000 1.209 99 L CA -0.647 54.056 54.840 -0.227 0.000 0.817 99 L CB 0.419 42.254 42.059 -0.374 0.000 1.106 99 L HN 0.069 nan 8.230 nan 0.000 0.479 100 S N 1.094 116.702 115.700 -0.153 0.000 2.573 100 S HA 0.106 4.571 4.470 -0.008 0.000 0.277 100 S C -1.521 173.006 174.600 -0.122 0.000 1.346 100 S CA -0.954 57.180 58.200 -0.110 0.000 1.034 100 S CB 0.696 63.849 63.200 -0.077 0.000 0.879 100 S HN 0.503 nan 8.310 nan 0.000 0.528 101 P HA -0.113 nan 4.420 nan 0.000 0.215 101 P C 1.489 178.767 177.300 -0.037 0.000 1.153 101 P CA 1.886 64.955 63.100 -0.052 0.000 0.853 101 P CB -0.356 31.329 31.700 -0.026 0.000 0.788 102 A N 0.486 123.286 122.820 -0.033 0.000 1.877 102 A HA -0.199 4.116 4.320 -0.008 0.000 0.216 102 A C 1.964 179.540 177.584 -0.015 0.000 1.186 102 A CA 2.268 54.297 52.037 -0.014 0.000 0.620 102 A CB -1.505 17.488 19.000 -0.013 0.000 0.822 102 A HN 0.095 nan 8.150 nan 0.000 0.443 103 D N -0.557 119.815 120.400 -0.046 0.000 2.144 103 D HA -0.121 4.514 4.640 -0.008 0.000 0.200 103 D C 2.125 178.386 176.300 -0.066 0.000 0.978 103 D CA 1.281 55.251 54.000 -0.051 0.000 0.833 103 D CB -0.335 40.417 40.800 -0.080 0.000 0.961 103 D HN 0.568 nan 8.370 nan 0.000 0.470 104 Q N 0.011 119.710 119.800 -0.167 0.000 2.248 104 Q HA -0.165 4.170 4.340 -0.008 0.000 0.208 104 Q C 1.031 177.121 176.000 0.151 0.000 0.984 104 Q CA 1.091 56.811 55.803 -0.139 0.000 0.875 104 Q CB 0.120 28.733 28.738 -0.207 0.000 0.910 104 Q HN 0.353 nan 8.270 nan 0.000 0.433 105 D N -0.248 120.201 120.400 0.081 0.000 2.201 105 D HA -0.074 4.561 4.640 -0.008 0.000 0.209 105 D C 1.793 178.158 176.300 0.109 0.000 0.961 105 D CA 0.273 54.335 54.000 0.102 0.000 0.861 105 D CB -0.016 40.820 40.800 0.061 0.000 0.997 105 D HN 0.101 nan 8.370 nan 0.000 0.486 106 L N 1.277 122.550 121.223 0.083 0.000 1.970 106 L HA -0.137 4.198 4.340 -0.008 0.000 0.212 106 L C 2.225 179.170 176.870 0.124 0.000 1.071 106 L CA 1.578 56.470 54.840 0.086 0.000 0.751 106 L CB -0.878 41.217 42.059 0.060 0.000 0.889 106 L HN -0.022 nan 8.230 nan 0.000 0.432 107 L N -1.437 119.878 121.223 0.153 0.000 2.042 107 L HA -0.236 4.099 4.340 -0.008 0.000 0.210 107 L C 2.494 179.504 176.870 0.233 0.000 1.076 107 L CA 1.086 56.049 54.840 0.205 0.000 0.749 107 L CB -0.720 41.517 42.059 0.297 0.000 0.893 107 L HN 0.341 nan 8.230 nan 0.000 0.432 108 L N -0.110 121.272 121.223 0.266 0.000 2.023 108 L HA -0.167 4.168 4.340 -0.008 0.000 0.205 108 L C 2.455 179.465 176.870 0.234 0.000 1.073 108 L CA 1.729 56.723 54.840 0.256 0.000 0.745 108 L CB -0.407 41.808 42.059 0.260 0.000 0.900 108 L HN 0.147 nan 8.230 nan 0.000 0.435 109 E N -1.030 119.281 120.200 0.186 0.000 2.085 109 E HA -0.204 4.141 4.350 -0.008 0.000 0.194 109 E C 2.045 178.760 176.600 0.191 0.000 0.994 109 E CA 1.631 58.135 56.400 0.172 0.000 0.801 109 E CB -0.098 29.670 29.700 0.114 0.000 0.743 109 E HN 0.451 nan 8.360 nan 0.000 0.453 110 S N -0.053 115.740 115.700 0.156 0.000 2.453 110 S HA -0.013 4.452 4.470 -0.008 0.000 0.231 110 S C 1.764 176.446 174.600 0.137 0.000 1.005 110 S CA 0.741 59.016 58.200 0.126 0.000 0.949 110 S CB 0.281 63.538 63.200 0.095 0.000 0.774 110 S HN 0.341 nan 8.310 nan 0.000 0.510 111 A N 0.442 123.367 122.820 0.176 0.000 2.252 111 A HA 0.334 4.649 4.320 -0.008 0.000 0.213 111 A C 1.505 179.192 177.584 0.173 0.000 1.188 111 A CA -0.232 51.900 52.037 0.157 0.000 0.863 111 A CB -0.514 18.588 19.000 0.169 0.000 0.893 111 A HN 0.430 nan 8.150 nan 0.000 0.495 112 F N 0.910 120.938 119.950 0.130 0.000 2.025 112 F HA -0.249 4.273 4.527 -0.008 0.000 0.297 112 F C 1.665 177.574 175.800 0.181 0.000 1.132 112 F CA 2.187 60.274 58.000 0.145 0.000 1.191 112 F CB -0.666 38.403 39.000 0.115 0.000 0.963 112 F HN 0.196 nan 8.300 nan 0.000 0.481 113 L N 1.137 122.067 121.223 -0.488 0.000 2.079 113 L HA -0.209 4.126 4.340 -0.008 0.000 0.210 113 L C 2.290 179.082 176.870 -0.129 0.000 1.081 113 L CA 2.279 56.807 54.840 -0.520 0.000 0.752 113 L CB -1.074 40.928 42.059 -0.095 0.000 0.896 113 L HN 0.482 nan 8.230 nan 0.000 0.433 114 E N -1.057 119.116 120.200 -0.045 0.000 2.046 114 E HA -0.195 4.150 4.350 -0.008 0.000 0.190 114 E C 2.303 178.898 176.600 -0.009 0.000 0.982 114 E CA 1.086 57.485 56.400 -0.001 0.000 0.800 114 E CB -0.462 29.237 29.700 -0.001 0.000 0.756 114 E HN 0.433 nan 8.360 nan 0.000 0.449 115 L N 0.700 121.916 121.223 -0.011 0.000 1.978 115 L HA -0.241 4.094 4.340 -0.008 0.000 0.218 115 L C 2.546 179.402 176.870 -0.024 0.000 1.075 115 L CA 1.692 56.518 54.840 -0.023 0.000 0.767 115 L CB -0.617 41.455 42.059 0.021 0.000 0.890 115 L HN 0.106 nan 8.230 nan 0.000 0.434 116 F N 0.733 120.562 119.950 -0.202 0.000 2.039 116 F HA -0.369 4.153 4.527 -0.010 0.000 0.296 116 F C 2.291 178.034 175.800 -0.094 0.000 1.119 116 F CA 2.165 60.059 58.000 -0.176 0.000 1.211 116 F CB -0.405 38.333 39.000 -0.437 0.000 0.956 116 F HN -0.082 nan 8.300 nan 0.000 0.496 117 I N -0.457 120.078 120.570 -0.058 0.000 2.127 117 I HA -0.303 3.862 4.170 -0.008 0.000 0.241 117 I C 2.335 178.371 176.117 -0.134 0.000 1.075 117 I CA 1.441 62.647 61.300 -0.156 0.000 1.334 117 I CB -0.657 37.354 38.000 0.018 0.000 1.040 117 I HN 0.308 nan 8.210 nan 0.000 0.405 118 L N 0.867 122.084 121.223 -0.011 0.000 2.017 118 L HA -0.185 4.150 4.340 -0.008 0.000 0.208 118 L C 2.637 179.631 176.870 0.207 0.000 1.073 118 L CA 1.798 56.734 54.840 0.161 0.000 0.745 118 L CB -0.591 41.538 42.059 0.117 0.000 0.894 118 L HN 0.075 nan 8.230 nan 0.000 0.432 119 R N -0.989 119.563 120.500 0.087 0.000 2.073 119 R HA -0.178 4.157 4.340 -0.008 0.000 0.234 119 R C 2.170 178.403 176.300 -0.111 0.000 1.134 119 R CA 1.571 57.706 56.100 0.058 0.000 0.952 119 R CB -0.886 29.373 30.300 -0.068 0.000 0.850 119 R HN 0.320 nan 8.270 nan 0.000 0.433 120 L N 1.022 122.068 121.223 -0.295 0.000 2.012 120 L HA -0.160 4.175 4.340 -0.008 0.000 0.210 120 L C 2.252 178.939 176.870 -0.305 0.000 1.073 120 L CA 2.124 56.695 54.840 -0.449 0.000 0.748 120 L CB -0.825 40.779 42.059 -0.758 0.000 0.891 120 L HN 0.171 nan 8.230 nan 0.000 0.431 121 A N -1.665 121.059 122.820 -0.160 0.000 1.902 121 A HA -0.284 4.031 4.320 -0.008 0.000 0.217 121 A C 2.306 179.799 177.584 -0.151 0.000 1.181 121 A CA 1.798 53.776 52.037 -0.098 0.000 0.623 121 A CB -1.212 17.872 19.000 0.141 0.000 0.818 121 A HN 0.615 nan 8.150 nan 0.000 0.443 122 Y N 0.443 120.593 120.300 -0.250 0.000 2.352 122 Y HA -0.106 4.439 4.550 -0.008 0.000 0.292 122 Y C 2.382 178.197 175.900 -0.140 0.000 1.136 122 Y CA 1.798 59.705 58.100 -0.322 0.000 1.227 122 Y CB -0.099 37.904 38.460 -0.761 0.000 0.991 122 Y HN 0.422 nan 8.280 nan 0.000 0.545 123 R N -0.682 119.718 120.500 -0.166 0.000 2.265 123 R HA 0.201 4.536 4.340 -0.008 0.000 0.194 123 R C 0.424 176.588 176.300 -0.228 0.000 0.931 123 R CA 0.343 56.307 56.100 -0.227 0.000 1.032 123 R CB -0.052 30.133 30.300 -0.192 0.000 0.980 123 R HN 0.065 nan 8.270 nan 0.000 0.497 124 S N 0.724 116.303 115.700 -0.201 0.000 2.614 124 S HA 0.233 4.698 4.470 -0.008 0.000 0.265 124 S C -0.658 173.865 174.600 -0.128 0.000 1.303 124 S CA -0.251 57.820 58.200 -0.214 0.000 1.000 124 S CB 1.244 64.282 63.200 -0.270 0.000 0.935 124 S HN 0.143 nan 8.310 nan 0.000 0.551 125 K N 2.310 122.605 120.400 -0.174 0.000 2.464 125 K HA 0.351 4.666 4.320 -0.008 0.000 0.252 125 K C -2.175 174.350 176.600 -0.126 0.000 1.000 125 K CA -1.772 54.413 56.287 -0.170 0.000 0.951 125 K CB 1.393 33.778 32.500 -0.192 0.000 1.183 125 K HN 0.190 nan 8.250 nan 0.000 0.445 126 P HA -0.063 nan 4.420 nan 0.000 0.218 126 P C 1.204 178.464 177.300 -0.066 0.000 1.152 126 P CA 0.583 63.641 63.100 -0.071 0.000 0.826 126 P CB 0.302 31.984 31.700 -0.031 0.000 0.790 127 G N 0.444 109.209 108.800 -0.059 0.000 2.564 127 G HA2 -0.219 3.736 3.960 -0.008 0.000 0.217 127 G HA3 -0.219 3.736 3.960 -0.008 0.000 0.217 127 G C 0.657 175.531 174.900 -0.043 0.000 1.120 127 G CA 0.640 45.710 45.100 -0.049 0.000 0.752 127 G HN 0.487 nan 8.290 nan 0.000 0.558 128 E N -1.631 118.535 120.200 -0.058 0.000 3.067 128 E HA 0.354 4.699 4.350 -0.008 0.000 0.188 128 E C 1.057 177.609 176.600 -0.080 0.000 0.964 128 E CA -0.256 56.123 56.400 -0.035 0.000 1.286 128 E CB -0.006 29.679 29.700 -0.024 0.000 1.051 128 E HN 0.172 nan 8.360 nan 0.000 0.465 129 G N 2.174 110.894 108.800 -0.134 0.000 2.416 129 G HA2 -0.348 3.607 3.960 -0.008 0.000 0.301 129 G HA3 -0.348 3.607 3.960 -0.008 0.000 0.301 129 G C -0.181 174.511 174.900 -0.346 0.000 0.985 129 G CA 0.699 45.640 45.100 -0.265 0.000 0.934 129 G HN 0.206 nan 8.290 nan 0.000 0.513 130 K N -0.363 119.913 120.400 -0.207 0.000 2.293 130 K HA 0.500 4.815 4.320 -0.008 0.000 0.267 130 K C 0.005 176.473 176.600 -0.221 0.000 1.010 130 K CA -0.745 55.442 56.287 -0.167 0.000 0.875 130 K CB 1.137 33.532 32.500 -0.176 0.000 1.106 130 K HN 0.139 nan 8.250 nan 0.000 0.450 131 L N 4.981 126.071 121.223 -0.221 0.000 2.264 131 L HA 0.369 4.704 4.340 -0.008 0.000 0.289 131 L C -0.095 176.515 176.870 -0.433 0.000 1.044 131 L CA -0.418 54.173 54.840 -0.416 0.000 0.807 131 L CB 0.692 42.418 42.059 -0.555 0.000 1.192 131 L HN 0.360 nan 8.230 nan 0.000 0.425 132 I N 3.485 123.752 120.570 -0.504 0.000 2.312 132 I HA 0.324 4.489 4.170 -0.008 0.000 0.290 132 I C -0.048 175.783 176.117 -0.478 0.000 1.008 132 I CA -0.205 60.872 61.300 -0.371 0.000 1.226 132 I CB 0.578 38.401 38.000 -0.294 0.000 1.371 132 I HN 0.352 nan 8.210 nan 0.000 0.468 133 F N 3.745 123.607 119.950 -0.146 0.000 2.380 133 F HA 0.392 4.914 4.527 -0.009 0.000 0.319 133 F C 1.857 177.612 175.800 -0.074 0.000 1.113 133 F CA -0.446 57.492 58.000 -0.103 0.000 1.056 133 F CB 0.416 39.401 39.000 -0.024 0.000 1.289 133 F HN 0.657 nan 8.300 nan 0.000 0.515 134 C N -0.164 119.229 119.300 0.154 0.000 2.422 134 C HA -0.101 4.354 4.460 -0.008 0.000 0.279 134 C C 2.620 177.655 174.990 0.077 0.000 1.305 134 C CA 1.546 60.604 59.018 0.066 0.000 1.757 134 C CB -1.691 26.100 27.740 0.085 0.000 1.962 134 C HN 0.783 nan 8.230 nan 0.000 0.499 135 S N -0.232 115.543 115.700 0.125 0.000 2.547 135 S HA 0.327 4.792 4.470 -0.008 0.000 0.235 135 S C 1.612 176.246 174.600 0.056 0.000 0.980 135 S CA 1.563 59.814 58.200 0.085 0.000 0.941 135 S CB -0.734 62.516 63.200 0.085 0.000 0.763 135 S HN 2.246 nan 8.310 nan 0.000 0.532 136 G N 0.066 108.896 108.800 0.050 0.000 2.175 136 G HA2 -0.233 3.722 3.960 -0.008 0.000 0.244 136 G HA3 -0.233 3.722 3.960 -0.008 0.000 0.244 136 G C -0.163 174.732 174.900 -0.009 0.000 0.982 136 G CA 0.068 45.170 45.100 0.004 0.000 0.641 136 G HN 0.612 nan 8.290 nan 0.000 0.527 137 L N 2.080 123.339 121.223 0.059 0.000 2.361 137 L HA 0.576 4.911 4.340 -0.008 0.000 0.278 137 L C 0.831 177.734 176.870 0.055 0.000 1.113 137 L CA -0.244 54.627 54.840 0.052 0.000 0.849 137 L CB 1.174 43.276 42.059 0.072 0.000 1.155 137 L HN 0.092 nan 8.230 nan 0.000 0.452 138 V N 5.820 125.645 119.914 -0.150 0.000 2.785 138 V HA 0.503 4.618 4.120 -0.008 0.000 0.300 138 V C -0.158 175.997 176.094 0.101 0.000 1.062 138 V CA -0.616 61.544 62.300 -0.233 0.000 1.029 138 V CB 1.459 32.761 31.823 -0.867 0.000 1.024 138 V HN 0.598 nan 8.190 nan 0.000 0.477 139 L N 1.853 123.219 121.223 0.238 0.000 2.643 139 L HA 0.413 4.748 4.340 -0.008 0.000 0.257 139 L C -0.758 176.348 176.870 0.392 0.000 0.922 139 L CA -0.319 54.756 54.840 0.392 0.000 0.909 139 L CB 1.879 44.143 42.059 0.342 0.000 1.424 139 L HN 0.810 nan 8.230 nan 0.000 0.422 140 H N 2.267 121.512 119.070 0.291 0.000 2.629 140 H HA 0.317 4.869 4.556 -0.008 0.000 0.357 140 H C 1.260 176.638 175.328 0.083 0.000 1.121 140 H CA 0.752 56.920 56.048 0.200 0.000 1.406 140 H CB 1.202 30.956 29.762 -0.013 0.000 1.456 140 H HN 0.589 nan 8.280 nan 0.000 0.579 141 R N 2.929 123.320 120.500 -0.183 0.000 2.136 141 R HA -0.182 4.153 4.340 -0.008 0.000 0.242 141 R C 1.314 177.703 176.300 0.148 0.000 1.131 141 R CA 2.397 58.472 56.100 -0.043 0.000 0.937 141 R CB -0.430 29.793 30.300 -0.128 0.000 0.863 141 R HN 0.741 nan 8.270 nan 0.000 0.435 142 L N 0.145 121.589 121.223 0.369 0.000 2.465 142 L HA -0.052 4.283 4.340 -0.008 0.000 0.224 142 L C 2.593 179.548 176.870 0.141 0.000 1.145 142 L CA 0.741 55.715 54.840 0.222 0.000 0.834 142 L CB -0.320 41.844 42.059 0.175 0.000 0.944 142 L HN 0.397 nan 8.230 nan 0.000 0.451 143 Q N -0.698 119.197 119.800 0.158 0.000 2.172 143 Q HA -0.141 4.194 4.340 -0.008 0.000 0.200 143 Q C 2.326 178.392 176.000 0.110 0.000 0.964 143 Q CA 1.365 57.217 55.803 0.082 0.000 0.855 143 Q CB 0.092 28.883 28.738 0.088 0.000 0.918 143 Q HN 0.531 nan 8.270 nan 0.000 0.444 144 C N -0.663 118.718 119.300 0.135 0.000 2.512 144 C HA 0.224 4.679 4.460 -0.008 0.000 0.276 144 C C 2.625 177.747 174.990 0.220 0.000 1.368 144 C CA 0.307 59.419 59.018 0.157 0.000 1.755 144 C CB -0.805 26.951 27.740 0.027 0.000 2.008 144 C HN 0.664 nan 8.230 nan 0.000 0.511 145 A N 0.986 123.906 122.820 0.167 0.000 1.997 145 A HA -0.280 4.035 4.320 -0.008 0.000 0.221 145 A C 2.028 179.713 177.584 0.169 0.000 1.172 145 A CA 2.092 54.231 52.037 0.171 0.000 0.645 145 A CB -0.515 18.564 19.000 0.131 0.000 0.813 145 A HN 0.569 nan 8.150 nan 0.000 0.454 146 R N -0.922 119.666 120.500 0.146 0.000 2.179 146 R HA -0.190 4.145 4.340 -0.008 0.000 0.238 146 R C 2.065 178.427 176.300 0.103 0.000 1.119 146 R CA 2.364 58.531 56.100 0.111 0.000 0.915 146 R CB -0.894 29.453 30.300 0.079 0.000 0.870 146 R HN 0.487 nan 8.270 nan 0.000 0.432 147 G N -3.055 105.835 108.800 0.150 0.000 3.044 147 G HA2 0.030 3.985 3.960 -0.008 0.000 0.223 147 G HA3 0.030 3.985 3.960 -0.008 0.000 0.223 147 G C 0.726 175.502 174.900 -0.207 0.000 1.123 147 G CA -0.232 44.850 45.100 -0.030 0.000 0.765 147 G HN 0.225 nan 8.290 nan 0.000 0.546 148 F N 0.830 120.810 119.950 0.050 0.000 2.717 148 F HA 0.351 4.872 4.527 -0.009 0.000 0.295 148 F C 1.979 177.905 175.800 0.210 0.000 1.117 148 F CA 0.388 58.510 58.000 0.203 0.000 1.361 148 F CB 0.452 39.613 39.000 0.268 0.000 1.112 148 F HN 0.291 nan 8.300 nan 0.000 0.594 149 G N 0.684 109.638 108.800 0.256 0.000 2.575 149 G HA2 -0.323 3.632 3.960 -0.008 0.000 0.267 149 G HA3 -0.323 3.632 3.960 -0.008 0.000 0.267 149 G C 0.542 175.570 174.900 0.214 0.000 1.264 149 G CA 0.309 45.509 45.100 0.166 0.000 0.935 149 G HN 0.191 nan 8.290 nan 0.000 0.568 150 D N -0.480 120.020 120.400 0.168 0.000 2.348 150 D HA -0.010 4.625 4.640 -0.008 0.000 0.216 150 D C 1.754 178.220 176.300 0.275 0.000 0.970 150 D CA 1.147 55.249 54.000 0.170 0.000 0.889 150 D CB -0.124 40.739 40.800 0.105 0.000 0.912 150 D HN 0.434 nan 8.370 nan 0.000 0.524 151 W N 2.029 123.400 121.300 0.119 0.000 2.290 151 W HA -0.272 4.385 4.660 -0.005 0.000 0.328 151 W C 2.069 178.699 176.519 0.185 0.000 1.272 151 W CA 0.862 58.309 57.345 0.169 0.000 1.262 151 W CB -1.100 28.509 29.460 0.247 0.000 1.151 151 W HN -0.030 nan 8.180 nan 0.000 0.473 152 I N 1.487 122.215 120.570 0.263 0.000 2.236 152 I HA -0.362 3.803 4.170 -0.008 0.000 0.249 152 I C 2.140 178.257 176.117 -0.000 0.000 1.102 152 I CA 2.452 63.751 61.300 -0.002 0.000 1.365 152 I CB -0.718 37.279 38.000 -0.005 0.000 1.051 152 I HN -0.030 nan 8.210 nan 0.000 0.420 153 D N -0.291 120.156 120.400 0.078 0.000 2.117 153 D HA -0.132 4.503 4.640 -0.008 0.000 0.197 153 D C 2.335 178.681 176.300 0.076 0.000 0.987 153 D CA 1.793 55.831 54.000 0.063 0.000 0.829 153 D CB -0.224 40.623 40.800 0.078 0.000 0.961 153 D HN 0.400 nan 8.370 nan 0.000 0.460 154 S N 0.614 116.393 115.700 0.132 0.000 2.406 154 S HA -0.025 4.440 4.470 -0.008 0.000 0.228 154 S C 2.299 176.985 174.600 0.144 0.000 1.020 154 S CA 0.256 58.548 58.200 0.154 0.000 0.965 154 S CB -0.120 63.208 63.200 0.213 0.000 0.798 154 S HN 0.245 nan 8.310 nan 0.000 0.488 155 I N 1.543 122.157 120.570 0.074 0.000 2.179 155 I HA -0.187 3.978 4.170 -0.008 0.000 0.242 155 I C 2.221 178.351 176.117 0.022 0.000 1.088 155 I CA 1.240 62.542 61.300 0.004 0.000 1.357 155 I CB -0.393 37.474 38.000 -0.222 0.000 1.051 155 I HN 0.229 nan 8.210 nan 0.000 0.409 156 L N 0.304 121.508 121.223 -0.030 0.000 2.056 156 L HA -0.184 4.151 4.340 -0.008 0.000 0.207 156 L C 2.855 179.721 176.870 -0.007 0.000 1.078 156 L CA 1.277 56.090 54.840 -0.045 0.000 0.749 156 L CB -0.702 41.318 42.059 -0.065 0.000 0.901 156 L HN 0.232 nan 8.230 nan 0.000 0.433 157 A N 0.089 122.932 122.820 0.038 0.000 1.873 157 A HA -0.312 4.003 4.320 -0.008 0.000 0.218 157 A C 2.200 179.819 177.584 0.057 0.000 1.193 157 A CA 2.007 54.073 52.037 0.048 0.000 0.629 157 A CB -1.029 18.017 19.000 0.076 0.000 0.826 157 A HN 0.423 nan 8.150 nan 0.000 0.447 158 F N 0.962 120.892 119.950 -0.033 0.000 2.126 158 F HA -0.154 4.368 4.527 -0.007 0.000 0.299 158 F C 2.684 178.428 175.800 -0.094 0.000 1.096 158 F CA 1.828 59.803 58.000 -0.041 0.000 1.255 158 F CB -0.499 38.489 39.000 -0.021 0.000 0.997 158 F HN 0.236 nan 8.300 nan 0.000 0.479 159 S N 0.044 115.643 115.700 -0.169 0.000 2.382 159 S HA -0.249 4.216 4.470 -0.008 0.000 0.228 159 S C 2.344 176.698 174.600 -0.411 0.000 1.027 159 S CA 1.441 59.417 58.200 -0.373 0.000 0.991 159 S CB -0.526 62.547 63.200 -0.212 0.000 0.823 159 S HN 0.558 nan 8.310 nan 0.000 0.469 160 R N 0.367 120.747 120.500 -0.200 0.000 2.096 160 R HA -0.024 4.311 4.340 -0.008 0.000 0.235 160 R C 2.574 178.778 176.300 -0.160 0.000 1.127 160 R CA 1.576 57.607 56.100 -0.116 0.000 0.968 160 R CB -0.712 29.555 30.300 -0.054 0.000 0.861 160 R HN 0.432 nan 8.270 nan 0.000 0.440 161 S N 0.500 116.067 115.700 -0.223 0.000 2.359 161 S HA -0.169 4.296 4.470 -0.008 0.000 0.222 161 S C 1.887 176.305 174.600 -0.303 0.000 1.038 161 S CA 1.548 59.602 58.200 -0.243 0.000 1.051 161 S CB -0.343 62.688 63.200 -0.283 0.000 0.944 161 S HN 0.384 nan 8.310 nan 0.000 0.433 162 L N 0.823 121.731 121.223 -0.526 0.000 1.990 162 L HA -0.198 4.137 4.340 -0.008 0.000 0.213 162 L C 2.618 179.362 176.870 -0.210 0.000 1.072 162 L CA 1.910 56.501 54.840 -0.415 0.000 0.755 162 L CB -0.735 40.998 42.059 -0.543 0.000 0.889 162 L HN 0.484 nan 8.230 nan 0.000 0.432 163 H N -1.190 117.798 119.070 -0.136 0.000 2.387 163 H HA -0.085 4.466 4.556 -0.007 0.000 0.299 163 H C 2.490 177.767 175.328 -0.084 0.000 1.090 163 H CA 1.430 57.406 56.048 -0.120 0.000 1.332 163 H CB -0.353 29.312 29.762 -0.161 0.000 1.386 163 H HN 0.290 nan 8.280 nan 0.000 0.516 164 S N 0.430 116.139 115.700 0.015 0.000 2.507 164 S HA -0.055 4.410 4.470 -0.008 0.000 0.235 164 S C 1.970 176.568 174.600 -0.004 0.000 0.988 164 S CA 0.261 58.459 58.200 -0.003 0.000 0.944 164 S CB -0.020 63.167 63.200 -0.022 0.000 0.762 164 S HN 0.096 nan 8.310 nan 0.000 0.526 165 L N 0.880 122.101 121.223 -0.004 0.000 2.446 165 L HA 0.369 4.704 4.340 -0.008 0.000 0.219 165 L C 0.608 177.499 176.870 0.036 0.000 1.116 165 L CA 0.585 55.429 54.840 0.007 0.000 0.844 165 L CB -0.707 41.348 42.059 -0.006 0.000 0.970 165 L HN 0.264 nan 8.230 nan 0.000 0.457 166 L N -0.248 121.010 121.223 0.058 0.000 3.634 166 L HA -0.204 4.131 4.340 -0.008 0.000 0.423 166 L C -0.251 176.684 176.870 0.109 0.000 1.253 166 L CA -0.397 54.485 54.840 0.071 0.000 0.885 166 L CB -1.828 40.250 42.059 0.032 0.000 1.789 166 L HN -0.122 nan 8.230 nan 0.000 0.904 167 V N 0.674 120.691 119.914 0.172 0.000 2.493 167 V HA 0.003 4.118 4.120 -0.008 0.000 0.292 167 V C 0.896 177.145 176.094 0.258 0.000 1.016 167 V CA 0.361 62.777 62.300 0.195 0.000 1.097 167 V CB 0.617 32.563 31.823 0.205 0.000 0.947 167 V HN 0.488 nan 8.190 nan 0.000 0.479 168 D N 4.389 124.903 120.400 0.190 0.000 2.377 168 D HA 0.204 4.839 4.640 -0.008 0.000 0.245 168 D C 1.020 177.437 176.300 0.196 0.000 1.196 168 D CA -0.534 53.585 54.000 0.198 0.000 0.962 168 D CB 0.935 41.842 40.800 0.179 0.000 1.127 168 D HN 0.073 nan 8.370 nan 0.000 0.471 169 V N 0.917 120.926 119.914 0.158 0.000 2.261 169 V HA -0.129 3.986 4.120 -0.008 0.000 0.246 169 V C -0.844 175.234 176.094 -0.026 0.000 1.047 169 V CA 1.967 64.310 62.300 0.072 0.000 1.015 169 V CB -1.517 30.358 31.823 0.085 0.000 0.642 169 V HN 0.630 nan 8.190 nan 0.000 0.446 170 P HA -0.204 nan 4.420 nan 0.000 0.215 170 P C 1.683 178.883 177.300 -0.167 0.000 1.157 170 P CA 2.284 65.247 63.100 -0.228 0.000 0.874 170 P CB -0.205 31.105 31.700 -0.650 0.000 0.790 171 A N -1.213 121.606 122.820 -0.002 0.000 1.902 171 A HA -0.209 4.106 4.320 -0.008 0.000 0.217 171 A C 2.152 179.707 177.584 -0.048 0.000 1.181 171 A CA 1.486 53.567 52.037 0.073 0.000 0.623 171 A CB -1.896 17.211 19.000 0.178 0.000 0.818 171 A HN 0.165 nan 8.150 nan 0.000 0.443 172 F N 0.900 120.707 119.950 -0.238 0.000 2.202 172 F HA -0.089 4.433 4.527 -0.008 0.000 0.301 172 F C 2.393 177.993 175.800 -0.332 0.000 1.082 172 F CA 1.160 58.906 58.000 -0.423 0.000 1.313 172 F CB -0.128 38.336 39.000 -0.894 0.000 1.024 172 F HN 0.243 nan 8.300 nan 0.000 0.495 173 A N -1.237 121.470 122.820 -0.189 0.000 2.014 173 A HA -0.111 4.204 4.320 -0.008 0.000 0.218 173 A C 2.217 179.771 177.584 -0.050 0.000 1.163 173 A CA 1.397 53.382 52.037 -0.087 0.000 0.652 173 A CB -1.483 17.514 19.000 -0.005 0.000 0.808 173 A HN 0.524 nan 8.150 nan 0.000 0.449 174 C N -1.143 118.098 119.300 -0.098 0.000 2.500 174 C HA 0.049 4.504 4.460 -0.008 0.000 0.279 174 C C 2.447 177.371 174.990 -0.111 0.000 1.288 174 C CA 0.581 59.558 59.018 -0.069 0.000 1.710 174 C CB -1.115 26.598 27.740 -0.046 0.000 2.052 174 C HN 0.630 nan 8.230 nan 0.000 0.488 175 L N 2.012 123.109 121.223 -0.211 0.000 1.990 175 L HA -0.166 4.169 4.340 -0.008 0.000 0.213 175 L C 2.711 179.407 176.870 -0.289 0.000 1.072 175 L CA 2.839 57.523 54.840 -0.260 0.000 0.755 175 L CB -1.086 40.750 42.059 -0.371 0.000 0.889 175 L HN 0.503 nan 8.230 nan 0.000 0.432 176 S N -0.395 115.023 115.700 -0.471 0.000 2.402 176 S HA -0.094 4.371 4.470 -0.008 0.000 0.229 176 S C 2.135 176.803 174.600 0.114 0.000 1.021 176 S CA 0.860 58.892 58.200 -0.281 0.000 0.974 176 S CB -0.543 62.383 63.200 -0.457 0.000 0.800 176 S HN 0.478 nan 8.310 nan 0.000 0.484 177 A N 2.213 125.131 122.820 0.164 0.000 1.902 177 A HA 0.107 4.422 4.320 -0.008 0.000 0.217 177 A C 2.272 179.899 177.584 0.071 0.000 1.181 177 A CA 1.360 53.486 52.037 0.149 0.000 0.623 177 A CB -0.892 18.135 19.000 0.044 0.000 0.818 177 A HN 0.510 nan 8.150 nan 0.000 0.443 178 L N -0.599 120.639 121.223 0.025 0.000 2.083 178 L HA -0.161 4.174 4.340 -0.008 0.000 0.209 178 L C 2.447 179.338 176.870 0.035 0.000 1.083 178 L CA 0.934 55.785 54.840 0.019 0.000 0.752 178 L CB -0.464 41.592 42.059 -0.006 0.000 0.899 178 L HN 0.239 nan 8.230 nan 0.000 0.433 179 V N -0.201 119.730 119.914 0.029 0.000 2.594 179 V HA -0.262 3.853 4.120 -0.008 0.000 0.253 179 V C 2.189 178.337 176.094 0.091 0.000 1.069 179 V CA 1.582 63.907 62.300 0.042 0.000 1.082 179 V CB -0.175 31.656 31.823 0.013 0.000 0.680 179 V HN 0.334 nan 8.190 nan 0.000 0.469 180 L N -0.434 120.869 121.223 0.133 0.000 2.084 180 L HA 0.234 4.569 4.340 -0.008 0.000 0.202 180 L C 1.135 178.090 176.870 0.141 0.000 1.074 180 L CA 1.584 56.515 54.840 0.153 0.000 0.757 180 L CB -0.071 42.073 42.059 0.141 0.000 0.918 180 L HN 0.154 nan 8.230 nan 0.000 0.444 181 I N 0.955 121.594 120.570 0.114 0.000 2.256 181 I HA 0.230 4.396 4.170 -0.008 0.000 0.294 181 I C -0.139 176.031 176.117 0.088 0.000 1.127 181 I CA 0.176 61.552 61.300 0.127 0.000 1.247 181 I CB -0.063 38.009 38.000 0.120 0.000 1.460 181 I HN 0.159 nan 8.210 nan 0.000 0.511 182 T N 3.020 117.629 114.554 0.091 0.000 2.840 182 T HA 0.148 4.493 4.350 -0.008 0.000 0.317 182 T C -1.271 173.474 174.700 0.074 0.000 1.401 182 T CA -0.676 61.466 62.100 0.071 0.000 1.028 182 T CB 1.738 70.644 68.868 0.065 0.000 1.317 182 T HN 0.386 nan 8.240 nan 0.000 0.495 183 D N 1.997 122.438 120.400 0.068 0.000 2.425 183 D HA 0.296 4.931 4.640 -0.008 0.000 0.247 183 D C -0.347 176.022 176.300 0.115 0.000 1.147 183 D CA 0.210 54.259 54.000 0.082 0.000 0.879 183 D CB 0.478 41.325 40.800 0.080 0.000 1.179 183 D HN 0.220 nan 8.370 nan 0.000 0.456 184 R N 2.600 123.176 120.500 0.127 0.000 2.628 184 R HA 0.261 4.596 4.340 -0.008 0.000 0.288 184 R C -0.422 176.005 176.300 0.212 0.000 0.980 184 R CA -0.685 55.506 56.100 0.152 0.000 0.891 184 R CB 1.110 31.472 30.300 0.104 0.000 1.188 184 R HN 0.614 nan 8.270 nan 0.000 0.450 185 H N 0.514 119.592 119.070 0.012 0.000 2.848 185 H HA 0.142 4.695 4.556 -0.006 0.000 0.317 185 H C 0.936 176.267 175.328 0.006 0.000 1.046 185 H CA 0.853 56.905 56.048 0.006 0.000 1.470 185 H CB 0.803 30.566 29.762 0.002 0.000 1.483 185 H HN 0.919 nan 8.280 nan 0.000 0.548 186 G N 3.951 112.782 108.800 0.051 0.000 2.165 186 G HA2 -0.237 3.718 3.960 -0.008 0.000 0.226 186 G HA3 -0.237 3.718 3.960 -0.008 0.000 0.226 186 G C -0.003 174.908 174.900 0.019 0.000 1.035 186 G CA -0.507 44.609 45.100 0.025 0.000 0.744 186 G HN 0.518 nan 8.290 nan 0.000 0.501 187 L N 0.325 121.554 121.223 0.010 0.000 2.319 187 L HA 0.238 4.573 4.340 -0.008 0.000 0.280 187 L C 2.028 178.890 176.870 -0.013 0.000 1.099 187 L CA -0.458 54.385 54.840 0.005 0.000 0.828 187 L CB 0.979 43.042 42.059 0.008 0.000 1.150 187 L HN 0.317 nan 8.230 nan 0.000 0.442 188 Q N 2.108 121.899 119.800 -0.016 0.000 2.112 188 Q HA -0.154 4.182 4.340 -0.008 0.000 0.206 188 Q C -0.243 175.741 176.000 -0.026 0.000 0.987 188 Q CA 1.497 57.287 55.803 -0.023 0.000 0.858 188 Q CB 0.147 28.869 28.738 -0.027 0.000 0.905 188 Q HN 0.608 nan 8.270 nan 0.000 0.420 189 E N -0.496 119.687 120.200 -0.029 0.000 3.132 189 E HA 0.124 4.469 4.350 -0.008 0.000 0.241 189 E C -2.190 174.395 176.600 -0.025 0.000 1.196 189 E CA -1.287 55.096 56.400 -0.029 0.000 0.869 189 E CB 1.265 30.943 29.700 -0.036 0.000 1.387 189 E HN 0.129 nan 8.360 nan 0.000 0.393 190 P HA -0.169 nan 4.420 nan 0.000 0.217 190 P C 0.996 178.290 177.300 -0.010 0.000 1.150 190 P CA 0.994 64.086 63.100 -0.013 0.000 0.832 190 P CB 0.365 32.054 31.700 -0.019 0.000 0.787 191 R N 0.739 121.231 120.500 -0.014 0.000 2.115 191 R HA -0.137 4.198 4.340 -0.008 0.000 0.239 191 R C 2.562 178.856 176.300 -0.011 0.000 1.133 191 R CA 1.641 57.734 56.100 -0.011 0.000 0.935 191 R CB -1.741 28.551 30.300 -0.014 0.000 0.853 191 R HN 0.239 nan 8.270 nan 0.000 0.433 192 R N 0.219 120.709 120.500 -0.017 0.000 2.082 192 R HA -0.106 4.229 4.340 -0.008 0.000 0.234 192 R C 2.305 178.597 176.300 -0.013 0.000 1.136 192 R CA 1.842 57.930 56.100 -0.020 0.000 0.935 192 R CB -0.915 29.365 30.300 -0.034 0.000 0.842 192 R HN 0.065 nan 8.270 nan 0.000 0.430 193 V N 1.322 121.228 119.914 -0.013 0.000 2.278 193 V HA -0.322 3.793 4.120 -0.008 0.000 0.251 193 V C 2.302 178.405 176.094 0.016 0.000 1.062 193 V CA 2.169 64.473 62.300 0.006 0.000 1.038 193 V CB -0.608 31.223 31.823 0.013 0.000 0.646 193 V HN 0.428 nan 8.190 nan 0.000 0.447 194 E N -0.302 119.905 120.200 0.011 0.000 2.085 194 E HA -0.289 4.056 4.350 -0.008 0.000 0.194 194 E C 2.276 178.883 176.600 0.011 0.000 0.994 194 E CA 1.742 58.150 56.400 0.013 0.000 0.801 194 E CB -0.063 29.642 29.700 0.009 0.000 0.743 194 E HN 0.721 nan 8.360 nan 0.000 0.453 195 E N -0.006 120.197 120.200 0.005 0.000 2.051 195 E HA -0.209 4.136 4.350 -0.008 0.000 0.192 195 E C 2.064 178.669 176.600 0.008 0.000 0.991 195 E CA 0.965 57.368 56.400 0.004 0.000 0.799 195 E CB -0.066 29.633 29.700 -0.001 0.000 0.748 195 E HN 0.147 nan 8.360 nan 0.000 0.449 196 L N 1.250 122.480 121.223 0.011 0.000 2.056 196 L HA -0.189 4.146 4.340 -0.008 0.000 0.207 196 L C 2.264 179.147 176.870 0.022 0.000 1.078 196 L CA 1.794 56.644 54.840 0.018 0.000 0.749 196 L CB -0.702 41.373 42.059 0.027 0.000 0.901 196 L HN 0.127 nan 8.230 nan 0.000 0.433 197 Q N -0.499 119.317 119.800 0.027 0.000 2.077 197 Q HA -0.274 4.061 4.340 -0.008 0.000 0.206 197 Q C 1.904 177.915 176.000 0.018 0.000 0.989 197 Q CA 2.168 57.987 55.803 0.027 0.000 0.853 197 Q CB -0.065 28.691 28.738 0.030 0.000 0.907 197 Q HN 0.599 nan 8.270 nan 0.000 0.418 198 N N 0.371 119.080 118.700 0.015 0.000 2.069 198 N HA -0.153 4.582 4.740 -0.008 0.000 0.191 198 N C 1.755 177.272 175.510 0.011 0.000 1.031 198 N CA 1.307 54.364 53.050 0.012 0.000 0.852 198 N CB -0.339 38.154 38.487 0.010 0.000 1.018 198 N HN 0.246 nan 8.380 nan 0.000 0.423 199 R N 0.455 120.961 120.500 0.010 0.000 2.080 199 R HA -0.028 4.307 4.340 -0.008 0.000 0.236 199 R C 2.315 178.619 176.300 0.008 0.000 1.137 199 R CA 1.176 57.281 56.100 0.008 0.000 0.943 199 R CB -0.488 29.816 30.300 0.006 0.000 0.846 199 R HN 0.239 nan 8.270 nan 0.000 0.431 200 I N 0.610 121.184 120.570 0.007 0.000 2.127 200 I HA -0.313 3.852 4.170 -0.008 0.000 0.241 200 I C 2.689 178.810 176.117 0.006 0.000 1.075 200 I CA 1.468 62.770 61.300 0.004 0.000 1.334 200 I CB -0.541 37.460 38.000 0.002 0.000 1.040 200 I HN 0.223 nan 8.210 nan 0.000 0.405 201 A N 0.932 123.758 122.820 0.009 0.000 1.892 201 A HA -0.285 4.030 4.320 -0.008 0.000 0.218 201 A C 2.490 180.083 177.584 0.015 0.000 1.188 201 A CA 2.787 54.831 52.037 0.011 0.000 0.631 201 A CB -1.084 17.923 19.000 0.011 0.000 0.822 201 A HN 0.560 nan 8.150 nan 0.000 0.447 202 S N -1.457 114.252 115.700 0.015 0.000 2.453 202 S HA -0.162 4.303 4.470 -0.008 0.000 0.231 202 S C 1.969 176.584 174.600 0.024 0.000 1.005 202 S CA 1.051 59.262 58.200 0.017 0.000 0.949 202 S CB -1.336 61.873 63.200 0.014 0.000 0.774 202 S HN 0.730 nan 8.310 nan 0.000 0.510 203 C N 1.190 120.503 119.300 0.021 0.000 2.453 203 C HA 0.098 4.553 4.460 -0.008 0.000 0.277 203 C C 2.445 177.461 174.990 0.045 0.000 1.262 203 C CA 0.742 59.775 59.018 0.025 0.000 1.718 203 C CB -1.528 26.218 27.740 0.010 0.000 2.031 203 C HN 0.625 nan 8.230 nan 0.000 0.480 204 L N 2.637 123.883 121.223 0.039 0.000 1.963 204 L HA -0.045 4.290 4.340 -0.008 0.000 0.220 204 L C 2.804 179.723 176.870 0.083 0.000 1.076 204 L CA 3.853 58.732 54.840 0.065 0.000 0.772 204 L CB -1.370 40.710 42.059 0.034 0.000 0.892 204 L HN 0.460 nan 8.230 nan 0.000 0.435 205 K N -0.195 120.234 120.400 0.047 0.000 2.052 205 K HA -0.323 3.992 4.320 -0.008 0.000 0.215 205 K C 2.041 178.665 176.600 0.040 0.000 1.053 205 K CA 2.296 58.604 56.287 0.034 0.000 0.934 205 K CB -1.600 30.913 32.500 0.022 0.000 0.717 205 K HN 0.724 nan 8.250 nan 0.000 0.450 206 E N -0.428 119.802 120.200 0.049 0.000 2.086 206 E HA -0.335 4.010 4.350 -0.008 0.000 0.205 206 E C 2.118 178.764 176.600 0.078 0.000 1.027 206 E CA 2.472 58.905 56.400 0.055 0.000 0.830 206 E CB -0.466 29.267 29.700 0.056 0.000 0.751 206 E HN 0.834 nan 8.360 nan 0.000 0.456 207 H N -0.275 118.797 119.070 0.005 0.000 2.299 207 H HA -0.066 4.485 4.556 -0.009 0.000 0.302 207 H C 2.152 177.484 175.328 0.006 0.000 1.078 207 H CA 2.407 58.458 56.048 0.006 0.000 1.323 207 H CB -0.450 29.316 29.762 0.006 0.000 1.381 207 H HN 0.187 nan 8.280 nan 0.000 0.498 208 V N -0.015 119.827 119.914 -0.119 0.000 2.809 208 V HA 0.005 4.120 4.120 -0.008 0.000 0.256 208 V C 2.257 178.281 176.094 -0.116 0.000 1.080 208 V CA 1.476 63.667 62.300 -0.181 0.000 1.102 208 V CB -1.184 30.595 31.823 -0.074 0.000 0.705 208 V HN 0.603 nan 8.190 nan 0.000 0.475 209 A N 1.219 124.002 122.820 -0.060 0.000 1.859 209 A HA -0.160 4.155 4.320 -0.008 0.000 0.218 209 A C 2.638 180.188 177.584 -0.056 0.000 1.209 209 A CA 3.194 55.207 52.037 -0.040 0.000 0.639 209 A CB -1.560 17.433 19.000 -0.012 0.000 0.835 209 A HN 1.173 nan 8.150 nan 0.000 0.450 210 A N -0.801 121.981 122.820 -0.062 0.000 1.903 210 A HA -0.030 4.285 4.320 -0.008 0.000 0.219 210 A C 1.304 178.841 177.584 -0.078 0.000 1.191 210 A CA 1.680 53.685 52.037 -0.053 0.000 0.638 210 A CB -1.172 17.813 19.000 -0.025 0.000 0.823 210 A HN 0.652 nan 8.150 nan 0.000 0.451 211 V N -0.060 119.768 119.914 -0.144 0.000 2.229 211 V HA 0.495 4.610 4.120 -0.008 0.000 0.245 211 V C 0.630 176.676 176.094 -0.080 0.000 1.243 211 V CA 0.528 62.755 62.300 -0.122 0.000 1.176 211 V CB -1.633 30.077 31.823 -0.189 0.000 1.323 211 V HN 1.220 nan 8.190 nan 0.000 0.499 212 A N 3.638 126.428 122.820 -0.051 0.000 3.653 212 A HA 0.456 4.771 4.320 -0.008 0.000 0.190 212 A C 0.246 177.814 177.584 -0.027 0.000 1.367 212 A CA 0.006 52.021 52.037 -0.036 0.000 1.156 212 A CB -1.137 nan 19.000 nan 0.000 0.824 212 A HN 1.596 nan 8.150 nan 0.000 0.396 218 A N 0.397 123.217 122.820 -0.000 0.000 2.309 218 A HA 0.687 5.002 4.320 -0.008 0.000 0.298 218 A C 0.574 178.157 177.584 -0.002 0.000 1.165 218 A CA 0.555 52.592 52.037 -0.001 0.000 0.821 218 A CB 0.569 nan 19.000 nan 0.000 1.102 218 A HN 1.422 nan 8.150 nan 0.000 0.500 219 S N 0.980 116.680 115.700 -0.000 0.000 2.617 219 S HA 0.460 4.925 4.470 -0.008 0.000 0.283 219 S C 1.000 175.600 174.600 -0.001 0.000 1.189 219 S CA 0.247 58.447 58.200 0.000 0.000 1.036 219 S CB 0.518 63.720 63.200 0.003 0.000 1.014 219 S HN 2.034 nan 8.310 nan 0.000 0.522 220 C N 3.420 122.719 119.300 -0.002 0.000 5.885 220 C HA -0.295 4.160 4.460 -0.008 0.000 0.328 220 C C 2.030 177.020 174.990 0.001 0.000 2.433 220 C CA 1.746 60.762 59.018 -0.003 0.000 2.197 220 C CB -2.263 25.471 27.740 -0.010 0.000 3.236 220 C HN 1.012 nan 8.230 nan 0.000 0.260 221 L N 1.671 122.894 121.223 0.001 0.000 1.990 221 L HA -0.146 4.189 4.340 -0.008 0.000 0.213 221 L C 2.771 179.646 176.870 0.008 0.000 1.072 221 L CA 3.295 58.138 54.840 0.005 0.000 0.755 221 L CB -0.601 41.461 42.059 0.006 0.000 0.889 221 L HN 0.831 nan 8.230 nan 0.000 0.432 222 S N -1.076 114.629 115.700 0.008 0.000 2.474 222 S HA -0.194 4.271 4.470 -0.008 0.000 0.235 222 S C 2.104 176.712 174.600 0.013 0.000 0.997 222 S CA 0.727 58.934 58.200 0.011 0.000 0.949 222 S CB -0.383 62.823 63.200 0.010 0.000 0.766 222 S HN 0.354 nan 8.310 nan 0.000 0.517 223 R N 0.585 121.092 120.500 0.011 0.000 2.096 223 R HA -0.100 4.235 4.340 -0.008 0.000 0.229 223 R C 2.449 178.758 176.300 0.016 0.000 1.134 223 R CA 1.843 57.950 56.100 0.012 0.000 0.917 223 R CB -0.793 29.511 30.300 0.007 0.000 0.832 223 R HN 0.494 nan 8.270 nan 0.000 0.430 224 L N 1.224 122.456 121.223 0.014 0.000 1.997 224 L HA -0.217 4.118 4.340 -0.008 0.000 0.216 224 L C 2.026 178.908 176.870 0.020 0.000 1.074 224 L CA 1.903 56.753 54.840 0.016 0.000 0.763 224 L CB -0.741 41.327 42.059 0.014 0.000 0.890 224 L HN 0.328 nan 8.230 nan 0.000 0.434 225 L N -0.190 121.042 121.223 0.016 0.000 2.191 225 L HA -0.094 4.241 4.340 -0.008 0.000 0.212 225 L C 2.560 179.448 176.870 0.029 0.000 1.103 225 L CA 1.061 55.911 54.840 0.017 0.000 0.769 225 L CB -1.205 40.861 42.059 0.012 0.000 0.908 225 L HN 0.551 nan 8.230 nan 0.000 0.438 226 G N -0.082 108.738 108.800 0.033 0.000 2.485 226 G HA2 -0.270 3.685 3.960 -0.008 0.000 0.221 226 G HA3 -0.270 3.685 3.960 -0.008 0.000 0.221 226 G C 1.629 176.573 174.900 0.073 0.000 1.115 226 G CA 0.537 45.663 45.100 0.044 0.000 0.751 226 G HN 0.225 nan 8.290 nan 0.000 0.567 227 K N 0.498 120.954 120.400 0.094 0.000 2.044 227 K HA -0.086 4.229 4.320 -0.008 0.000 0.210 227 K C 2.488 179.177 176.600 0.149 0.000 1.049 227 K CA 0.929 57.327 56.287 0.184 0.000 0.927 227 K CB -0.869 31.751 32.500 0.200 0.000 0.713 227 K HN 0.405 nan 8.250 nan 0.000 0.443 228 L N 0.583 121.853 121.223 0.078 0.000 2.081 228 L HA -0.185 4.150 4.340 -0.008 0.000 0.212 228 L C -0.552 176.327 176.870 0.014 0.000 1.080 228 L CA 1.423 56.285 54.840 0.038 0.000 0.754 228 L CB -1.767 40.302 42.059 0.018 0.000 0.893 228 L HN 0.173 nan 8.230 nan 0.000 0.433 229 P HA -0.077 nan 4.420 nan 0.000 0.219 229 P C 1.271 178.568 177.300 -0.005 0.000 1.154 229 P CA 0.883 63.987 63.100 0.006 0.000 0.826 229 P CB 0.078 31.787 31.700 0.014 0.000 0.795 230 E N -0.102 120.114 120.200 0.026 0.000 2.114 230 E HA -0.213 4.132 4.350 -0.008 0.000 0.199 230 E C 1.857 178.368 176.600 -0.149 0.000 1.008 230 E CA 0.924 57.332 56.400 0.013 0.000 0.810 230 E CB -0.916 28.883 29.700 0.165 0.000 0.739 230 E HN 0.111 nan 8.360 nan 0.000 0.456 231 L N 0.725 121.822 121.223 -0.210 0.000 2.265 231 L HA -0.147 4.188 4.340 -0.008 0.000 0.215 231 L C 2.184 178.961 176.870 -0.155 0.000 1.117 231 L CA 1.438 56.082 54.840 -0.327 0.000 0.782 231 L CB -0.029 41.903 42.059 -0.211 0.000 0.914 231 L HN -0.112 nan 8.230 nan 0.000 0.441 232 R N -1.404 119.045 120.500 -0.084 0.000 2.119 232 R HA -0.006 4.329 4.340 -0.008 0.000 0.222 232 R C 2.129 178.403 176.300 -0.043 0.000 1.088 232 R CA 1.512 57.583 56.100 -0.048 0.000 0.984 232 R CB -0.716 29.564 30.300 -0.034 0.000 0.884 232 R HN 0.337 nan 8.270 nan 0.000 0.447 233 T N 0.829 115.357 114.554 -0.043 0.000 2.788 233 T HA -0.104 4.241 4.350 -0.008 0.000 0.268 233 T C 1.713 176.405 174.700 -0.014 0.000 1.044 233 T CA 1.153 63.237 62.100 -0.028 0.000 1.139 233 T CB -0.166 68.694 68.868 -0.014 0.000 0.867 233 T HN 0.117 nan 8.240 nan 0.000 0.454 234 L N 0.480 121.698 121.223 -0.008 0.000 2.093 234 L HA -0.092 4.243 4.340 -0.008 0.000 0.208 234 L C 2.838 179.799 176.870 0.150 0.000 1.085 234 L CA 0.843 55.751 54.840 0.112 0.000 0.755 234 L CB -0.593 41.494 42.059 0.046 0.000 0.904 234 L HN 0.388 nan 8.230 nan 0.000 0.435 235 C N -0.950 118.390 119.300 0.067 0.000 2.429 235 C HA -0.173 4.282 4.460 -0.008 0.000 0.277 235 C C 2.830 177.766 174.990 -0.090 0.000 1.262 235 C CA 1.209 60.249 59.018 0.037 0.000 1.733 235 C CB -1.108 26.643 27.740 0.019 0.000 2.010 235 C HN 0.529 nan 8.230 nan 0.000 0.483 236 T N 1.497 115.999 114.554 -0.087 0.000 2.565 236 T HA -0.310 4.035 4.350 -0.008 0.000 0.265 236 T C 1.744 176.324 174.700 -0.201 0.000 1.082 236 T CA 2.150 64.180 62.100 -0.117 0.000 1.173 236 T CB -0.549 68.270 68.868 -0.083 0.000 0.864 236 T HN 0.696 nan 8.240 nan 0.000 0.425 237 Q N 0.366 120.017 119.800 -0.249 0.000 2.181 237 Q HA -0.044 4.291 4.340 -0.008 0.000 0.205 237 Q C 2.716 178.232 176.000 -0.807 0.000 0.980 237 Q CA 1.312 56.885 55.803 -0.383 0.000 0.862 237 Q CB -0.527 28.044 28.738 -0.278 0.000 0.905 237 Q HN 0.632 nan 8.270 nan 0.000 0.429 238 G N 1.414 109.469 108.800 -1.242 0.000 2.402 238 G HA2 -0.191 3.764 3.960 -0.008 0.000 0.216 238 G HA3 -0.191 3.764 3.960 -0.008 0.000 0.216 238 G C 1.446 175.989 174.900 -0.594 0.000 1.162 238 G CA 0.511 44.569 45.100 -1.737 0.000 0.777 238 G HN 0.153 nan 8.290 nan 0.000 0.539 239 L N -0.061 121.006 121.223 -0.259 0.000 1.989 239 L HA -0.187 4.148 4.340 -0.008 0.000 0.211 239 L C 3.147 180.075 176.870 0.097 0.000 1.071 239 L CA 1.644 56.515 54.840 0.051 0.000 0.749 239 L CB -0.778 41.298 42.059 0.028 0.000 0.890 239 L HN 0.250 nan 8.230 nan 0.000 0.431 240 Q N -0.517 119.262 119.800 -0.036 0.000 2.082 240 Q HA -0.287 4.048 4.340 -0.008 0.000 0.211 240 Q C 2.478 178.525 176.000 0.077 0.000 1.002 240 Q CA 1.692 57.512 55.803 0.029 0.000 0.868 240 Q CB -0.309 28.396 28.738 -0.056 0.000 0.931 240 Q HN 0.274 nan 8.270 nan 0.000 0.414 241 R N 0.709 121.154 120.500 -0.093 0.000 2.091 241 R HA -0.113 4.222 4.340 -0.008 0.000 0.238 241 R C 2.087 178.376 176.300 -0.018 0.000 1.136 241 R CA 1.361 57.420 56.100 -0.068 0.000 0.959 241 R CB -0.560 29.637 30.300 -0.171 0.000 0.856 241 R HN 0.376 nan 8.270 nan 0.000 0.437 242 I N -0.253 120.319 120.570 0.005 0.000 2.315 242 I HA -0.271 3.894 4.170 -0.008 0.000 0.248 242 I C 2.192 178.248 176.117 -0.102 0.000 1.117 242 I CA 0.819 62.114 61.300 -0.008 0.000 1.404 242 I CB -0.371 37.660 38.000 0.053 0.000 1.071 242 I HN 0.028 nan 8.210 nan 0.000 0.419 243 F N 1.250 121.135 119.950 -0.109 0.000 2.069 243 F HA -0.340 4.186 4.527 -0.001 0.000 0.298 243 F C 2.581 178.359 175.800 -0.037 0.000 1.113 243 F CA 1.908 59.872 58.000 -0.060 0.000 1.214 243 F CB -0.816 38.271 39.000 0.145 0.000 0.978 243 F HN 0.112 nan 8.300 nan 0.000 0.474 244 Y N 0.380 120.663 120.300 -0.028 0.000 2.256 244 Y HA -0.192 4.353 4.550 -0.009 0.000 0.288 244 Y C 1.825 177.613 175.900 -0.187 0.000 1.155 244 Y CA 1.793 59.817 58.100 -0.127 0.000 1.203 244 Y CB -0.569 37.861 38.460 -0.051 0.000 0.980 244 Y HN 0.147 nan 8.280 nan 0.000 0.530 245 L N 0.058 121.082 121.223 -0.332 0.000 2.240 245 L HA -0.079 4.256 4.340 -0.008 0.000 0.211 245 L C 2.363 179.059 176.870 -0.290 0.000 1.106 245 L CA 1.042 55.659 54.840 -0.372 0.000 0.793 245 L CB -0.345 41.580 42.059 -0.223 0.000 0.927 245 L HN 0.044 nan 8.230 nan 0.000 0.446 246 K N 0.051 120.262 120.400 -0.315 0.000 2.486 246 K HA 0.009 4.324 4.320 -0.008 0.000 0.194 246 K C 1.666 178.050 176.600 -0.361 0.000 1.033 246 K CA 0.405 56.503 56.287 -0.316 0.000 1.004 246 K CB 0.283 32.551 32.500 -0.387 0.000 0.798 246 K HN 0.296 nan 8.250 nan 0.000 0.495 247 L N -0.570 120.380 121.223 -0.454 0.000 2.265 247 L HA 0.052 4.387 4.340 -0.008 0.000 0.195 247 L C 2.684 179.352 176.870 -0.336 0.000 1.083 247 L CA 0.923 55.523 54.840 -0.399 0.000 0.798 247 L CB -0.867 40.927 42.059 -0.442 0.000 0.989 247 L HN 0.102 nan 8.230 nan 0.000 0.472 248 E N 0.240 120.160 120.200 -0.466 0.000 2.233 248 E HA -0.329 4.016 4.350 -0.008 0.000 0.199 248 E C 0.892 177.344 176.600 -0.247 0.000 1.004 248 E CA 1.417 57.583 56.400 -0.390 0.000 0.819 248 E CB -1.109 nan 29.700 nan 0.000 0.738 248 E HN 0.563 nan 8.360 nan 0.000 0.478 249 D N -0.870 119.387 120.400 -0.240 0.000 2.813 249 D HA -0.159 4.476 4.640 -0.008 0.000 0.218 249 D C 0.369 176.604 176.300 -0.108 0.000 1.240 249 D CA 0.649 54.554 54.000 -0.158 0.000 0.644 249 D CB -1.402 39.310 40.800 -0.146 0.000 0.966 249 D HN 0.590 nan 8.370 nan 0.000 0.398 250 L N -0.586 120.582 121.223 -0.091 0.000 2.483 250 L HA 0.099 4.434 4.340 -0.008 0.000 0.159 250 L C 1.287 178.136 176.870 -0.035 0.000 1.273 250 L CA -0.121 54.689 54.840 -0.049 0.000 2.526 250 L CB -0.850 41.191 42.059 -0.029 0.000 2.598 250 L HN 0.107 nan 8.230 nan 0.000 0.766 251 V N -0.935 118.980 119.914 0.002 0.000 2.953 251 V HA 0.057 4.172 4.120 -0.008 0.000 0.304 251 V C -2.109 173.927 176.094 -0.097 0.000 1.138 251 V CA -1.468 60.821 62.300 -0.018 0.000 1.266 251 V CB -1.161 30.683 31.823 0.034 0.000 0.923 251 V HN 0.431 nan 8.190 nan 0.000 0.505 252 P HA 0.387 nan 4.420 nan 0.000 0.275 252 P C -2.727 174.256 177.300 -0.529 0.000 1.228 252 P CA -1.597 61.351 63.100 -0.254 0.000 0.786 252 P CB 0.077 31.672 31.700 -0.176 0.000 0.927 253 P HA 0.243 nan 4.420 nan 0.000 0.272 253 P C -2.354 174.652 177.300 -0.490 0.000 1.223 253 P CA -1.274 61.220 63.100 -1.010 0.000 0.784 253 P CB -1.185 30.208 31.700 -0.512 0.000 0.923 254 P HA 0.037 nan 4.420 nan 0.000 0.265 254 P C -1.905 175.318 177.300 -0.127 0.000 1.193 254 P CA -0.831 62.161 63.100 -0.181 0.000 0.765 254 P CB -0.473 31.157 31.700 -0.117 0.000 0.823 255 P HA -0.200 nan 4.420 nan 0.000 0.216 255 P C 1.467 178.743 177.300 -0.041 0.000 1.153 255 P CA 1.326 64.391 63.100 -0.059 0.000 0.858 255 P CB -0.514 31.158 31.700 -0.047 0.000 0.789 256 I N -3.851 116.684 120.570 -0.057 0.000 2.194 256 I HA -0.229 3.936 4.170 -0.008 0.000 0.246 256 I C 1.764 177.842 176.117 -0.065 0.000 1.093 256 I CA 1.965 63.225 61.300 -0.067 0.000 1.355 256 I CB -1.037 36.902 38.000 -0.103 0.000 1.046 256 I HN -0.147 nan 8.210 nan 0.000 0.413 257 I N 1.126 121.661 120.570 -0.059 0.000 2.703 257 I HA -0.095 4.070 4.170 -0.008 0.000 0.259 257 I C 2.134 178.316 176.117 0.109 0.000 1.151 257 I CA 1.194 62.493 61.300 -0.002 0.000 1.470 257 I CB -1.218 36.789 38.000 0.011 0.000 1.112 257 I HN 0.275 nan 8.210 nan 0.000 0.437 258 D N 1.128 121.568 120.400 0.066 0.000 2.117 258 D HA -0.233 4.402 4.640 -0.008 0.000 0.197 258 D C 2.275 178.684 176.300 0.182 0.000 0.987 258 D CA 1.342 55.414 54.000 0.119 0.000 0.829 258 D CB 0.131 40.947 40.800 0.025 0.000 0.961 258 D HN 0.115 nan 8.370 nan 0.000 0.460 259 K N 0.129 120.589 120.400 0.099 0.000 2.009 259 K HA -0.178 4.137 4.320 -0.008 0.000 0.210 259 K C 2.291 178.953 176.600 0.104 0.000 1.049 259 K CA 1.276 57.614 56.287 0.085 0.000 0.929 259 K CB -0.390 32.135 32.500 0.043 0.000 0.714 259 K HN 0.202 nan 8.250 nan 0.000 0.440 260 I N 0.759 121.395 120.570 0.111 0.000 2.151 260 I HA -0.301 3.864 4.170 -0.008 0.000 0.243 260 I C 2.308 178.524 176.117 0.165 0.000 1.080 260 I CA 1.462 62.845 61.300 0.139 0.000 1.339 260 I CB -0.294 37.812 38.000 0.176 0.000 1.039 260 I HN 0.234 nan 8.210 nan 0.000 0.409 261 F N 0.614 120.618 119.950 0.090 0.000 2.161 261 F HA -0.269 4.254 4.527 -0.007 0.000 0.300 261 F C 2.345 178.186 175.800 0.069 0.000 1.089 261 F CA 1.545 59.600 58.000 0.091 0.000 1.282 261 F CB -0.121 38.947 39.000 0.113 0.000 1.010 261 F HN -0.034 nan 8.300 nan 0.000 0.485 262 M N 0.005 119.642 119.600 0.062 0.000 2.319 262 M HA -0.081 4.394 4.480 -0.008 0.000 0.265 262 M C -0.052 176.183 176.300 -0.108 0.000 1.068 262 M CA 0.858 56.137 55.300 -0.035 0.000 1.118 262 M CB -1.249 31.408 32.600 0.096 0.000 1.395 262 M HN -0.044 nan 8.290 nan 0.000 0.435 263 D N 1.966 122.325 120.400 -0.068 0.000 2.429 263 D HA 0.096 4.731 4.640 -0.008 0.000 0.253 263 D C 0.434 176.652 176.300 -0.138 0.000 1.294 263 D CA 0.397 54.357 54.000 -0.067 0.000 1.063 263 D CB 0.161 40.955 40.800 -0.010 0.000 1.096 263 D HN 0.067 nan 8.370 nan 0.000 0.516 264 T N 0.000 114.448 114.554 -0.176 0.000 3.816 264 T HA 0.000 4.345 4.350 -0.008 0.000 0.228 264 T CA 0.000 61.948 62.100 -0.253 0.000 1.349 264 T CB 0.000 68.644 68.868 -0.374 0.000 0.612 264 T HN 0.000 nan 8.240 nan 0.000 0.658