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 2r7h_1_B DATA FIRST_RESID 18 DATA SEQUENCE AVAFRRQVLP QDALLVRRVV ESTGFFTPEE ADVAQELVDE HLXHGAACGY DATA SEQUENCE HFVFATEDDD XAGYACYGPT PATEGTYDLY WIAVAPHRQH SGLGRALLAE DATA SEQUENCE VVHDVRLTGG RLLFAETSGI RKYAPTRRFY ERAGFSAEAV LKAFYRAGDD DATA SEQUENCE KIIYRLEVA 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.540 177.584 -0.074 0.000 1.274 18 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 18 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 19 V N 1.854 121.695 119.914 -0.122 0.000 2.465 19 V HA 0.693 4.814 4.120 0.002 0.000 0.279 19 V C 0.792 176.672 176.094 -0.357 0.000 1.045 19 V CA 0.348 62.499 62.300 -0.248 0.000 0.938 19 V CB 1.431 33.055 31.823 -0.332 0.000 0.986 19 V HN 1.503 nan 8.190 nan 0.000 0.467 20 A N 5.067 127.681 122.820 -0.343 0.000 2.330 20 A HA 0.858 5.179 4.320 0.002 0.000 0.327 20 A C -0.991 176.373 177.584 -0.366 0.000 1.155 20 A CA -0.408 51.469 52.037 -0.266 0.000 0.803 20 A CB 0.571 19.517 19.000 -0.091 0.000 1.208 20 A HN 0.598 nan 8.150 nan 0.000 0.477 21 F N 1.286 121.277 119.950 0.068 0.000 2.415 21 F HA 0.628 5.156 4.527 0.002 0.000 0.348 21 F C 0.760 176.629 175.800 0.116 0.000 1.119 21 F CA -0.073 57.982 58.000 0.093 0.000 1.069 21 F CB 1.538 40.570 39.000 0.053 0.000 1.124 21 F HN 0.657 nan 8.300 nan 0.000 0.472 22 R N 2.315 123.025 120.500 0.350 0.000 2.621 22 R HA 0.575 4.916 4.340 0.002 0.000 0.292 22 R C 0.138 176.661 176.300 0.372 0.000 0.969 22 R CA -0.666 55.620 56.100 0.310 0.000 0.887 22 R CB 1.233 31.696 30.300 0.272 0.000 1.180 22 R HN 0.603 nan 8.270 nan 0.000 0.450 23 R N 0.875 121.551 120.500 0.293 0.000 2.254 23 R HA 0.121 4.462 4.340 0.002 0.000 0.193 23 R C 0.143 176.620 176.300 0.295 0.000 0.929 23 R CA 0.262 56.524 56.100 0.271 0.000 1.038 23 R CB 0.249 30.690 30.300 0.235 0.000 1.009 23 R HN 0.554 nan 8.270 nan 0.000 0.512 24 Q N 1.060 121.020 119.800 0.268 0.000 2.313 24 Q HA 0.161 4.502 4.340 0.002 0.000 0.266 24 Q C -0.869 175.259 176.000 0.213 0.000 0.989 24 Q CA -0.085 55.847 55.803 0.216 0.000 0.890 24 Q CB 0.941 29.770 28.738 0.151 0.000 1.200 24 Q HN -0.077 nan 8.270 nan 0.000 0.396 25 V N 6.402 126.402 119.914 0.143 0.000 2.432 25 V HA 0.282 4.403 4.120 0.002 0.000 0.275 25 V C 0.198 176.279 176.094 -0.022 0.000 1.043 25 V CA -0.287 62.025 62.300 0.020 0.000 0.925 25 V CB 0.810 32.572 31.823 -0.102 0.000 0.985 25 V HN 0.704 nan 8.190 nan 0.000 0.466 26 L N 6.084 127.222 121.223 -0.140 0.000 2.313 26 L HA 0.462 4.803 4.340 0.002 0.000 0.268 26 L C -1.532 175.256 176.870 -0.136 0.000 1.010 26 L CA -1.860 52.913 54.840 -0.113 0.000 0.814 26 L CB 1.654 43.633 42.059 -0.134 0.000 1.304 26 L HN 0.340 nan 8.230 nan 0.000 0.441 27 P HA -0.156 nan 4.420 nan 0.000 0.218 27 P C 1.371 178.598 177.300 -0.121 0.000 1.148 27 P CA 1.354 64.400 63.100 -0.090 0.000 0.822 27 P CB 0.199 31.862 31.700 -0.062 0.000 0.784 28 Q N 0.164 119.880 119.800 -0.141 0.000 2.291 28 Q HA -0.198 4.144 4.340 0.002 0.000 0.205 28 Q C 1.727 177.596 176.000 -0.218 0.000 0.970 28 Q CA 1.750 57.459 55.803 -0.156 0.000 0.876 28 Q CB -1.665 26.983 28.738 -0.150 0.000 0.935 28 Q HN 0.303 nan 8.270 nan 0.000 0.455 29 D N 0.242 120.458 120.400 -0.307 0.000 2.144 29 D HA -0.048 4.594 4.640 0.002 0.000 0.199 29 D C 2.184 178.285 176.300 -0.332 0.000 0.984 29 D CA 1.527 55.261 54.000 -0.445 0.000 0.834 29 D CB -0.426 39.946 40.800 -0.713 0.000 0.955 29 D HN 0.599 nan 8.370 nan 0.000 0.465 30 A N 0.812 123.493 122.820 -0.233 0.000 1.892 30 A HA -0.189 4.132 4.320 0.002 0.000 0.218 30 A C 2.191 179.695 177.584 -0.134 0.000 1.188 30 A CA 1.277 53.221 52.037 -0.155 0.000 0.631 30 A CB -0.765 18.177 19.000 -0.097 0.000 0.822 30 A HN 0.241 nan 8.150 nan 0.000 0.447 31 L N -0.693 120.454 121.223 -0.127 0.000 2.131 31 L HA 0.060 4.401 4.340 0.002 0.000 0.206 31 L C 2.286 179.083 176.870 -0.121 0.000 1.087 31 L CA 1.217 55.995 54.840 -0.104 0.000 0.767 31 L CB -0.354 41.655 42.059 -0.084 0.000 0.917 31 L HN 0.396 nan 8.230 nan 0.000 0.441 32 L N -2.019 119.108 121.223 -0.158 0.000 2.046 32 L HA -0.203 4.138 4.340 0.002 0.000 0.208 32 L C 2.402 179.168 176.870 -0.173 0.000 1.077 32 L CA 0.855 55.600 54.840 -0.158 0.000 0.747 32 L CB -0.644 41.296 42.059 -0.197 0.000 0.896 32 L HN 0.064 nan 8.230 nan 0.000 0.432 33 V N -0.245 119.519 119.914 -0.250 0.000 2.295 33 V HA -0.299 3.822 4.120 0.002 0.000 0.246 33 V C 2.700 178.684 176.094 -0.182 0.000 1.049 33 V CA 1.810 63.911 62.300 -0.330 0.000 1.024 33 V CB -0.602 30.956 31.823 -0.442 0.000 0.648 33 V HN 0.435 nan 8.190 nan 0.000 0.447 34 R N 0.122 120.539 120.500 -0.138 0.000 2.083 34 R HA -0.231 4.110 4.340 0.002 0.000 0.237 34 R C 2.542 178.776 176.300 -0.110 0.000 1.137 34 R CA 2.296 58.328 56.100 -0.113 0.000 0.951 34 R CB -0.306 29.949 30.300 -0.076 0.000 0.851 34 R HN 0.497 nan 8.270 nan 0.000 0.434 35 R N 0.164 120.613 120.500 -0.086 0.000 2.096 35 R HA -0.063 4.278 4.340 0.002 0.000 0.235 35 R C 2.280 178.554 176.300 -0.045 0.000 1.127 35 R CA 1.736 57.801 56.100 -0.058 0.000 0.968 35 R CB -1.471 28.801 30.300 -0.047 0.000 0.861 35 R HN 0.190 nan 8.270 nan 0.000 0.440 36 V N 0.322 120.210 119.914 -0.043 0.000 2.261 36 V HA -0.229 3.892 4.120 0.002 0.000 0.246 36 V C 2.569 178.637 176.094 -0.043 0.000 1.047 36 V CA 1.940 64.246 62.300 0.010 0.000 1.015 36 V CB -0.423 31.460 31.823 0.101 0.000 0.642 36 V HN 0.409 nan 8.190 nan 0.000 0.446 37 V N -0.090 119.723 119.914 -0.168 0.000 2.332 37 V HA -0.298 3.823 4.120 0.002 0.000 0.248 37 V C 2.423 178.355 176.094 -0.270 0.000 1.055 37 V CA 2.225 64.222 62.300 -0.504 0.000 1.038 37 V CB -0.654 30.608 31.823 -0.936 0.000 0.651 37 V HN 0.636 nan 8.190 nan 0.000 0.450 38 E N 0.332 120.447 120.200 -0.141 0.000 2.204 38 E HA -0.158 4.193 4.350 0.002 0.000 0.194 38 E C 2.280 178.885 176.600 0.007 0.000 0.989 38 E CA 1.374 57.751 56.400 -0.038 0.000 0.824 38 E CB -0.192 29.488 29.700 -0.034 0.000 0.756 38 E HN 0.762 nan 8.360 nan 0.000 0.477 39 S N 0.393 116.098 115.700 0.007 0.000 2.481 39 S HA -0.120 4.351 4.470 0.002 0.000 0.231 39 S C 2.116 176.756 174.600 0.067 0.000 0.996 39 S CA 1.350 59.572 58.200 0.037 0.000 0.942 39 S CB -0.422 62.806 63.200 0.045 0.000 0.768 39 S HN 0.335 nan 8.310 nan 0.000 0.520 40 T N -2.638 111.975 114.554 0.099 0.000 3.014 40 T HA 0.393 4.744 4.350 0.002 0.000 0.263 40 T C 1.816 176.676 174.700 0.266 0.000 1.078 40 T CA 0.985 63.195 62.100 0.183 0.000 1.135 40 T CB -0.760 68.252 68.868 0.240 0.000 0.895 40 T HN 1.246 nan 8.240 nan 0.000 0.480 41 G N 0.561 109.475 108.800 0.189 0.000 2.159 41 G HA2 -0.234 3.727 3.960 0.002 0.000 0.256 41 G HA3 -0.234 3.727 3.960 0.002 0.000 0.256 41 G C 0.350 175.206 174.900 -0.073 0.000 0.977 41 G CA 0.254 45.384 45.100 0.049 0.000 0.652 41 G HN 0.543 nan 8.290 nan 0.000 0.531 42 F N -0.450 119.532 119.950 0.052 0.000 2.695 42 F HA 0.547 5.075 4.527 0.002 0.000 0.303 42 F C 0.472 176.169 175.800 -0.172 0.000 1.091 42 F CA -0.484 57.461 58.000 -0.091 0.000 1.300 42 F CB 0.418 39.315 39.000 -0.172 0.000 1.071 42 F HN 0.065 nan 8.300 nan 0.000 0.578 43 F N 0.169 120.124 119.950 0.009 0.000 2.499 43 F HA 0.324 4.852 4.527 0.002 0.000 0.333 43 F C 0.669 176.441 175.800 -0.046 0.000 1.138 43 F CA -1.596 56.375 58.000 -0.047 0.000 0.945 43 F CB 0.804 39.746 39.000 -0.095 0.000 1.181 43 F HN -0.240 nan 8.300 nan 0.000 0.435 44 T N 0.549 115.156 114.554 0.088 0.000 2.813 44 T HA 0.187 4.538 4.350 0.002 0.000 0.297 44 T C -1.911 172.837 174.700 0.079 0.000 1.036 44 T CA -1.477 60.653 62.100 0.051 0.000 1.044 44 T CB 1.006 69.884 68.868 0.016 0.000 0.993 44 T HN 0.263 nan 8.240 nan 0.000 0.535 45 P HA -0.119 nan 4.420 nan 0.000 0.216 45 P C 1.446 178.780 177.300 0.057 0.000 1.150 45 P CA 1.172 64.300 63.100 0.047 0.000 0.843 45 P CB 0.057 31.774 31.700 0.028 0.000 0.787 46 E N -0.060 120.172 120.200 0.053 0.000 2.077 46 E HA -0.217 4.134 4.350 0.002 0.000 0.193 46 E C 1.769 178.418 176.600 0.083 0.000 0.989 46 E CA 1.107 57.541 56.400 0.057 0.000 0.800 46 E CB -0.162 29.564 29.700 0.044 0.000 0.746 46 E HN 0.307 nan 8.360 nan 0.000 0.452 47 E N -0.050 120.209 120.200 0.098 0.000 2.107 47 E HA -0.123 4.228 4.350 0.002 0.000 0.191 47 E C 2.000 178.756 176.600 0.260 0.000 0.982 47 E CA 0.755 57.244 56.400 0.148 0.000 0.809 47 E CB -0.066 29.669 29.700 0.059 0.000 0.756 47 E HN 0.311 nan 8.360 nan 0.000 0.459 48 A N 1.682 124.622 122.820 0.199 0.000 1.972 48 A HA -0.209 4.112 4.320 0.002 0.000 0.219 48 A C 1.616 179.233 177.584 0.054 0.000 1.169 48 A CA 1.537 53.605 52.037 0.052 0.000 0.635 48 A CB -0.270 18.729 19.000 -0.003 0.000 0.810 48 A HN 0.093 nan 8.150 nan 0.000 0.446 49 D N -0.116 120.329 120.400 0.075 0.000 2.117 49 D HA -0.103 4.538 4.640 0.002 0.000 0.197 49 D C 2.114 178.475 176.300 0.102 0.000 0.987 49 D CA 1.459 55.501 54.000 0.070 0.000 0.829 49 D CB -0.429 40.408 40.800 0.062 0.000 0.961 49 D HN 0.239 nan 8.370 nan 0.000 0.460 50 V N 1.800 121.797 119.914 0.137 0.000 2.261 50 V HA -0.258 3.863 4.120 0.002 0.000 0.246 50 V C 2.646 178.904 176.094 0.273 0.000 1.047 50 V CA 1.867 64.279 62.300 0.185 0.000 1.015 50 V CB -0.961 30.994 31.823 0.221 0.000 0.642 50 V HN 0.175 nan 8.190 nan 0.000 0.446 51 A N -0.706 122.310 122.820 0.326 0.000 1.903 51 A HA -0.383 3.938 4.320 0.002 0.000 0.219 51 A C 2.281 180.058 177.584 0.321 0.000 1.191 51 A CA 2.639 54.962 52.037 0.477 0.000 0.638 51 A CB -0.646 18.450 19.000 0.159 0.000 0.823 51 A HN 0.641 nan 8.150 nan 0.000 0.451 52 Q N -1.288 118.603 119.800 0.151 0.000 2.123 52 Q HA -0.127 4.214 4.340 0.002 0.000 0.199 52 Q C 2.183 178.238 176.000 0.091 0.000 0.966 52 Q CA 1.860 57.710 55.803 0.079 0.000 0.845 52 Q CB -0.299 28.454 28.738 0.025 0.000 0.907 52 Q HN 0.730 nan 8.270 nan 0.000 0.439 53 E N 1.124 121.387 120.200 0.105 0.000 2.077 53 E HA -0.175 4.176 4.350 0.002 0.000 0.193 53 E C 1.825 178.491 176.600 0.110 0.000 0.989 53 E CA 1.400 57.855 56.400 0.092 0.000 0.800 53 E CB -1.003 28.747 29.700 0.083 0.000 0.746 53 E HN 0.506 nan 8.360 nan 0.000 0.452 54 L N 0.155 121.444 121.223 0.110 0.000 2.079 54 L HA -0.162 4.179 4.340 0.002 0.000 0.210 54 L C 2.746 179.836 176.870 0.367 0.000 1.081 54 L CA 1.201 56.096 54.840 0.093 0.000 0.752 54 L CB -0.404 41.636 42.059 -0.032 0.000 0.896 54 L HN 0.280 nan 8.230 nan 0.000 0.433 55 V N -0.580 119.485 119.914 0.252 0.000 2.453 55 V HA -0.227 3.894 4.120 0.002 0.000 0.247 55 V C 2.071 178.205 176.094 0.066 0.000 1.048 55 V CA 1.639 63.935 62.300 -0.007 0.000 1.049 55 V CB -0.463 31.239 31.823 -0.201 0.000 0.672 55 V HN 0.407 nan 8.190 nan 0.000 0.457 56 D N 0.094 120.541 120.400 0.078 0.000 2.117 56 D HA -0.123 4.518 4.640 0.002 0.000 0.198 56 D C 2.318 178.683 176.300 0.108 0.000 0.982 56 D CA 1.307 55.345 54.000 0.063 0.000 0.828 56 D CB -0.153 40.671 40.800 0.041 0.000 0.967 56 D HN 0.397 nan 8.370 nan 0.000 0.464 57 E N -0.394 119.918 120.200 0.187 0.000 2.153 57 E HA -0.190 4.162 4.350 0.002 0.000 0.194 57 E C 1.923 178.712 176.600 0.315 0.000 0.988 57 E CA 1.043 57.608 56.400 0.275 0.000 0.811 57 E CB -0.566 29.362 29.700 0.379 0.000 0.746 57 E HN 0.606 nan 8.360 nan 0.000 0.466 58 H N -0.631 118.593 119.070 0.257 0.000 2.389 58 H HA 0.117 4.675 4.556 0.002 0.000 0.299 58 H C 1.133 176.534 175.328 0.121 0.000 1.081 58 H CA 0.856 57.046 56.048 0.237 0.000 1.345 58 H CB -0.054 29.908 29.762 0.335 0.000 1.393 58 H HN 0.132 nan 8.280 nan 0.000 0.520 62 G N 0.690 109.430 108.800 -0.100 0.000 2.295 62 G HA2 0.075 4.036 3.960 0.002 0.000 0.195 62 G HA3 0.075 4.036 3.960 0.002 0.000 0.195 62 G C 0.825 175.399 174.900 -0.544 0.000 1.269 62 G CA 0.615 45.501 45.100 -0.356 0.000 1.170 62 G HN 0.684 nan 8.290 nan 0.000 0.511 63 A N -0.192 122.418 122.820 -0.349 0.000 1.978 63 A HA 0.263 4.584 4.320 0.002 0.000 0.220 63 A C 2.939 180.425 177.584 -0.163 0.000 1.170 63 A CA 3.530 55.428 52.037 -0.232 0.000 0.636 63 A CB -1.117 nan 19.000 nan 0.000 0.810 63 A HN 2.432 nan 8.150 nan 0.000 0.448 64 A N -0.096 122.657 122.820 -0.111 0.000 1.997 64 A HA -0.306 4.015 4.320 0.002 0.000 0.221 64 A C 2.370 179.869 177.584 -0.142 0.000 1.172 64 A CA 2.095 54.075 52.037 -0.095 0.000 0.645 64 A CB -1.761 nan 19.000 nan 0.000 0.813 64 A HN 1.368 nan 8.150 nan 0.000 0.454 65 C N -2.522 116.703 119.300 -0.126 0.000 2.437 65 C HA 0.420 4.881 4.460 0.002 0.000 0.283 65 C C 2.049 176.832 174.990 -0.346 0.000 1.424 65 C CA 0.161 59.103 59.018 -0.127 0.000 1.782 65 C CB -1.336 26.491 27.740 0.146 0.000 1.833 65 C HN 1.896 nan 8.230 nan 0.000 0.532 66 G N -0.977 107.645 108.800 -0.297 0.000 2.143 66 G HA2 -0.231 3.731 3.960 0.002 0.000 0.248 66 G HA3 -0.231 3.731 3.960 0.002 0.000 0.248 66 G C -0.484 174.164 174.900 -0.420 0.000 0.991 66 G CA 0.494 45.396 45.100 -0.329 0.000 0.689 66 G HN 0.702 nan 8.290 nan 0.000 0.522 67 Y N 1.111 121.386 120.300 -0.041 0.000 2.328 67 Y HA 0.624 5.176 4.550 0.002 0.000 0.336 67 Y C 0.693 176.363 175.900 -0.382 0.000 0.960 67 Y CA -1.204 56.823 58.100 -0.122 0.000 1.134 67 Y CB 1.168 39.597 38.460 -0.052 0.000 1.166 67 Y HN 0.259 nan 8.280 nan 0.000 0.464 68 H N 3.074 121.855 119.070 -0.480 0.000 2.616 68 H HA 0.560 5.117 4.556 0.002 0.000 0.353 68 H C -1.350 173.403 175.328 -0.959 0.000 1.170 68 H CA -0.810 54.874 56.048 -0.606 0.000 1.212 68 H CB 2.162 31.378 29.762 -0.911 0.000 1.653 68 H HN 0.502 nan 8.280 nan 0.000 0.537 69 F N -0.090 119.782 119.950 -0.130 0.000 2.588 69 F HA 0.355 4.883 4.527 0.002 0.000 0.310 69 F C -0.473 175.191 175.800 -0.227 0.000 1.082 69 F CA -0.853 56.999 58.000 -0.247 0.000 0.929 69 F CB 2.013 40.616 39.000 -0.661 0.000 1.254 69 F HN 0.097 nan 8.300 nan 0.000 0.455 70 V N 3.160 123.046 119.914 -0.047 0.000 2.447 70 V HA 0.394 4.515 4.120 0.002 0.000 0.292 70 V C -1.080 175.038 176.094 0.040 0.000 1.021 70 V CA -0.804 61.521 62.300 0.042 0.000 0.850 70 V CB 1.130 33.016 31.823 0.105 0.000 1.005 70 V HN 0.474 nan 8.190 nan 0.000 0.426 71 F N 2.981 123.153 119.950 0.371 0.000 2.415 71 F HA 0.736 5.264 4.527 0.002 0.000 0.348 71 F C 0.704 176.662 175.800 0.263 0.000 1.119 71 F CA -0.685 57.502 58.000 0.311 0.000 1.069 71 F CB 1.553 40.652 39.000 0.164 0.000 1.124 71 F HN 0.516 nan 8.300 nan 0.000 0.472 72 A N 2.567 125.617 122.820 0.383 0.000 2.269 72 A HA 0.633 4.954 4.320 0.002 0.000 0.302 72 A C 0.041 177.646 177.584 0.035 0.000 1.266 72 A CA -0.390 51.699 52.037 0.086 0.000 0.894 72 A CB -0.162 18.907 19.000 0.115 0.000 1.147 72 A HN 0.764 nan 8.150 nan 0.000 0.537 73 T N 0.394 114.913 114.554 -0.058 0.000 2.912 73 T HA 0.737 5.088 4.350 0.002 0.000 0.288 73 T C -0.731 173.928 174.700 -0.069 0.000 1.030 73 T CA -0.756 61.325 62.100 -0.032 0.000 1.020 73 T CB 1.639 70.497 68.868 -0.016 0.000 1.056 73 T HN 0.581 nan 8.240 nan 0.000 0.480 74 E N 1.407 121.588 120.200 -0.031 0.000 2.283 74 E HA 0.517 4.868 4.350 0.002 0.000 0.258 74 E C 0.434 177.027 176.600 -0.012 0.000 0.893 74 E CA -0.084 56.301 56.400 -0.025 0.000 0.798 74 E CB 1.162 30.862 29.700 0.000 0.000 1.242 74 E HN 1.104 nan 8.360 nan 0.000 0.414 75 D N 1.790 122.179 120.400 -0.019 0.000 3.497 75 D HA -0.314 4.327 4.640 0.002 0.000 0.178 75 D C 0.683 176.970 176.300 -0.022 0.000 1.185 75 D CA 1.124 55.114 54.000 -0.017 0.000 1.091 75 D CB -1.152 39.641 40.800 -0.012 0.000 0.574 75 D HN 0.621 nan 8.370 nan 0.000 0.650 76 D N -0.035 120.351 120.400 -0.024 0.000 2.325 76 D HA 0.496 5.137 4.640 0.002 0.000 0.225 76 D C 0.764 177.043 176.300 -0.035 0.000 1.096 76 D CA 2.170 56.150 54.000 -0.033 0.000 0.844 76 D CB -1.036 nan 40.800 nan 0.000 0.925 76 D HN 1.273 nan 8.370 nan 0.000 0.513 80 G N -1.433 107.462 108.800 0.158 0.000 2.320 80 G HA2 0.640 4.601 3.960 0.002 0.000 0.296 80 G HA3 0.640 4.601 3.960 0.002 0.000 0.296 80 G C -1.264 173.903 174.900 0.445 0.000 1.306 80 G CA 0.476 45.728 45.100 0.254 0.000 0.836 80 G HN 1.829 nan 8.290 nan 0.000 0.517 81 Y N -2.296 118.136 120.300 0.221 0.000 2.741 81 Y HA 0.869 5.421 4.550 0.002 0.000 0.339 81 Y C -0.807 175.228 175.900 0.226 0.000 1.226 81 Y CA -1.301 56.952 58.100 0.254 0.000 1.072 81 Y CB 0.937 39.617 38.460 0.366 0.000 1.331 81 Y HN 1.758 nan 8.280 nan 0.000 0.453 82 A N 0.867 123.646 122.820 -0.069 0.000 2.386 82 A HA 0.760 5.081 4.320 0.002 0.000 0.311 82 A C -1.499 176.004 177.584 -0.135 0.000 1.068 82 A CA -0.459 51.474 52.037 -0.174 0.000 0.743 82 A CB 1.348 20.335 19.000 -0.021 0.000 1.258 82 A HN 1.385 nan 8.150 nan 0.000 0.429 83 C N 2.811 121.942 119.300 -0.282 0.000 2.408 83 C HA 0.957 5.418 4.460 0.002 0.000 0.321 83 C C -1.153 173.735 174.990 -0.169 0.000 1.245 83 C CA -0.525 58.284 59.018 -0.348 0.000 1.523 83 C CB -0.063 27.372 27.740 -0.508 0.000 2.178 83 C HN 1.184 nan 8.230 nan 0.000 0.488 84 Y N 3.342 123.499 120.300 -0.238 0.000 2.725 84 Y HA 0.912 5.464 4.550 0.002 0.000 0.333 84 Y C -0.413 175.483 175.900 -0.008 0.000 1.242 84 Y CA -0.339 57.587 58.100 -0.289 0.000 1.059 84 Y CB 0.930 39.246 38.460 -0.239 0.000 1.306 84 Y HN 1.101 nan 8.280 nan 0.000 0.454 85 G N 0.216 108.979 108.800 -0.062 0.000 2.489 85 G HA2 0.514 4.476 3.960 0.002 0.000 0.291 85 G HA3 0.514 4.476 3.960 0.002 0.000 0.291 85 G C -3.610 171.350 174.900 0.100 0.000 1.487 85 G CA -1.451 43.725 45.100 0.126 0.000 0.795 85 G HN 0.497 nan 8.290 nan 0.000 0.513 86 P HA 0.251 nan 4.420 nan 0.000 0.271 86 P C 0.074 177.228 177.300 -0.243 0.000 1.216 86 P CA 0.217 62.997 63.100 -0.534 0.000 0.776 86 P CB 0.847 32.243 31.700 -0.506 0.000 0.881 87 T N 5.213 119.617 114.554 -0.250 0.000 2.814 87 T HA 0.221 4.572 4.350 0.002 0.000 0.297 87 T C -2.058 172.585 174.700 -0.096 0.000 0.956 87 T CA -0.877 61.171 62.100 -0.087 0.000 1.123 87 T CB -0.571 68.266 68.868 -0.052 0.000 0.902 87 T HN 0.340 nan 8.240 nan 0.000 0.528 88 P HA 0.227 nan 4.420 nan 0.000 0.267 88 P C 0.339 177.608 177.300 -0.053 0.000 1.200 88 P CA 0.259 63.325 63.100 -0.057 0.000 0.772 88 P CB 0.209 31.888 31.700 -0.034 0.000 0.855 89 A N 0.596 123.384 122.820 -0.053 0.000 2.872 89 A HA -0.110 4.211 4.320 0.002 0.000 0.273 89 A C 0.571 178.127 177.584 -0.046 0.000 1.442 89 A CA 1.435 53.446 52.037 -0.044 0.000 0.801 89 A CB -2.734 16.246 19.000 -0.034 0.000 1.031 89 A HN 0.755 nan 8.150 nan 0.000 0.582 90 T N -3.153 111.364 114.554 -0.060 0.000 2.865 90 T HA 0.722 5.073 4.350 0.002 0.000 0.294 90 T C -0.915 173.747 174.700 -0.063 0.000 1.119 90 T CA -0.288 61.779 62.100 -0.054 0.000 1.007 90 T CB 1.948 70.782 68.868 -0.056 0.000 1.225 90 T HN 0.489 nan 8.240 nan 0.000 0.515 91 E N 0.140 120.316 120.200 -0.040 0.000 2.182 91 E HA 0.522 4.874 4.350 0.002 0.000 0.258 91 E C 0.592 177.186 176.600 -0.009 0.000 0.879 91 E CA -0.842 55.539 56.400 -0.031 0.000 0.754 91 E CB 1.251 30.942 29.700 -0.015 0.000 1.162 91 E HN 1.256 nan 8.360 nan 0.000 0.419 92 G N 3.089 111.887 108.800 -0.003 0.000 2.148 92 G HA2 -0.261 3.700 3.960 0.002 0.000 0.254 92 G HA3 -0.261 3.700 3.960 0.002 0.000 0.254 92 G C 0.249 175.229 174.900 0.134 0.000 0.981 92 G CA 0.381 45.539 45.100 0.097 0.000 0.670 92 G HN 0.468 nan 8.290 nan 0.000 0.528 93 T N -0.001 114.554 114.554 0.001 0.000 2.823 93 T HA 0.670 5.021 4.350 0.002 0.000 0.279 93 T C -0.888 173.743 174.700 -0.115 0.000 0.998 93 T CA -0.173 61.981 62.100 0.091 0.000 0.994 93 T CB 1.569 70.523 68.868 0.143 0.000 0.960 93 T HN 0.236 nan 8.240 nan 0.000 0.448 94 Y N 0.530 120.871 120.300 0.069 0.000 2.545 94 Y HA 0.435 4.986 4.550 0.002 0.000 0.348 94 Y C -0.014 175.908 175.900 0.037 0.000 1.002 94 Y CA -1.193 56.924 58.100 0.029 0.000 1.039 94 Y CB 1.759 40.213 38.460 -0.010 0.000 1.271 94 Y HN 0.519 nan 8.280 nan 0.000 0.467 95 D N 2.236 122.654 120.400 0.030 0.000 2.278 95 D HA 0.247 4.888 4.640 0.002 0.000 0.245 95 D C -1.252 174.794 176.300 -0.423 0.000 1.052 95 D CA -0.519 53.389 54.000 -0.153 0.000 0.834 95 D CB 2.693 43.348 40.800 -0.242 0.000 1.194 95 D HN 0.314 nan 8.370 nan 0.000 0.481 96 L N 3.953 125.050 121.223 -0.211 0.000 2.283 96 L HA 0.147 4.488 4.340 0.002 0.000 0.287 96 L C 0.060 176.805 176.870 -0.209 0.000 1.073 96 L CA 0.029 54.758 54.840 -0.186 0.000 0.822 96 L CB 0.190 42.233 42.059 -0.026 0.000 1.186 96 L HN 0.302 nan 8.230 nan 0.000 0.436 97 Y N 4.106 124.347 120.300 -0.097 0.000 2.153 97 Y HA 0.104 4.655 4.550 0.002 0.000 0.289 97 Y C 0.020 175.875 175.900 -0.075 0.000 1.127 97 Y CA 1.062 59.008 58.100 -0.257 0.000 1.131 97 Y CB -0.478 37.579 38.460 -0.671 0.000 0.995 97 Y HN 0.685 nan 8.280 nan 0.000 0.505 98 W N -2.779 118.658 121.300 0.228 0.000 3.064 98 W HA 0.585 5.246 4.660 0.002 0.000 0.328 98 W C -2.234 174.284 176.519 -0.001 0.000 1.210 98 W CA -1.884 55.549 57.345 0.147 0.000 1.178 98 W CB 0.077 29.675 29.460 0.230 0.000 1.416 98 W HN -0.336 nan 8.180 nan 0.000 0.568 99 I N 2.920 123.636 120.570 0.243 0.000 2.389 99 I HA 0.670 4.841 4.170 0.002 0.000 0.288 99 I C -0.193 175.947 176.117 0.037 0.000 0.999 99 I CA -1.179 60.145 61.300 0.039 0.000 1.129 99 I CB 1.450 39.431 38.000 -0.031 0.000 1.288 99 I HN 0.710 nan 8.210 nan 0.000 0.444 100 A N 6.672 129.506 122.820 0.024 0.000 2.330 100 A HA 0.818 5.140 4.320 0.002 0.000 0.313 100 A C -0.902 176.728 177.584 0.077 0.000 1.124 100 A CA -0.492 51.587 52.037 0.071 0.000 0.774 100 A CB 1.412 20.507 19.000 0.159 0.000 1.198 100 A HN 0.433 nan 8.150 nan 0.000 0.465 101 V N 1.996 121.906 119.914 -0.007 0.000 2.604 101 V HA 0.651 4.772 4.120 0.002 0.000 0.305 101 V C 0.785 176.858 176.094 -0.036 0.000 1.043 101 V CA -0.474 61.813 62.300 -0.022 0.000 0.888 101 V CB 1.621 33.384 31.823 -0.100 0.000 0.995 101 V HN 1.266 nan 8.190 nan 0.000 0.429 102 A N 7.168 129.968 122.820 -0.033 0.000 2.483 102 A HA 0.381 4.702 4.320 0.002 0.000 0.238 102 A C -0.856 176.692 177.584 -0.059 0.000 1.070 102 A CA -0.634 51.399 52.037 -0.006 0.000 0.770 102 A CB -0.115 18.922 19.000 0.062 0.000 1.008 102 A HN 0.716 nan 8.150 nan 0.000 0.497 103 P HA -0.265 nan 4.420 nan 0.000 0.216 103 P C 1.061 178.381 177.300 0.034 0.000 1.150 103 P CA 2.124 65.241 63.100 0.028 0.000 0.843 103 P CB -0.379 31.365 31.700 0.074 0.000 0.787 104 H N -0.581 118.495 119.070 0.009 0.000 2.491 104 H HA 0.078 4.636 4.556 0.002 0.000 0.290 104 H C 0.944 176.282 175.328 0.016 0.000 1.050 104 H CA 0.683 56.741 56.048 0.016 0.000 1.309 104 H CB -0.309 29.461 29.762 0.013 0.000 1.392 104 H HN 0.004 nan 8.280 nan 0.000 0.554 105 R N 0.822 121.006 120.500 -0.526 0.000 2.586 105 R HA 0.136 4.477 4.340 0.002 0.000 0.336 105 R C 1.368 177.553 176.300 -0.191 0.000 1.060 105 R CA -0.037 55.857 56.100 -0.342 0.000 1.079 105 R CB 0.220 30.270 30.300 -0.416 0.000 1.317 105 R HN 0.485 nan 8.270 nan 0.000 0.568 106 Q N -0.286 119.409 119.800 -0.175 0.000 2.389 106 Q HA 0.006 4.348 4.340 0.002 0.000 0.204 106 Q C 0.170 175.961 176.000 -0.348 0.000 0.944 106 Q CA 0.834 56.486 55.803 -0.250 0.000 0.908 106 Q CB 0.477 29.050 28.738 -0.275 0.000 1.002 106 Q HN 0.346 nan 8.270 nan 0.000 0.493 107 H N -1.096 117.957 119.070 -0.029 0.000 2.502 107 H HA 0.216 4.773 4.556 0.002 0.000 0.268 107 H C 0.190 175.517 175.328 -0.000 0.000 1.177 107 H CA 0.010 56.052 56.048 -0.009 0.000 0.961 107 H CB 0.928 30.689 29.762 -0.001 0.000 1.737 107 H HN 0.071 nan 8.280 nan 0.000 0.569 108 S N -0.602 115.127 115.700 0.048 0.000 2.540 108 S HA 0.196 4.667 4.470 0.002 0.000 0.222 108 S C 1.711 176.342 174.600 0.052 0.000 1.008 108 S CA 0.608 58.833 58.200 0.041 0.000 0.939 108 S CB 0.284 63.486 63.200 0.003 0.000 0.865 108 S HN 0.724 nan 8.310 nan 0.000 0.499 109 G N 1.243 110.079 108.800 0.059 0.000 2.159 109 G HA2 -0.241 3.721 3.960 0.002 0.000 0.256 109 G HA3 -0.241 3.721 3.960 0.002 0.000 0.256 109 G C 0.619 175.579 174.900 0.101 0.000 0.977 109 G CA 0.554 45.705 45.100 0.084 0.000 0.652 109 G HN 0.581 nan 8.290 nan 0.000 0.531 110 L N 1.353 122.622 121.223 0.078 0.000 2.141 110 L HA 0.316 4.657 4.340 0.002 0.000 0.209 110 L C 2.638 179.587 176.870 0.131 0.000 1.094 110 L CA 3.114 58.023 54.840 0.114 0.000 0.763 110 L CB -0.882 41.212 42.059 0.059 0.000 0.908 110 L HN 0.316 nan 8.230 nan 0.000 0.437 111 G N -0.606 108.238 108.800 0.073 0.000 2.446 111 G HA2 -0.272 3.689 3.960 0.002 0.000 0.217 111 G HA3 -0.272 3.689 3.960 0.002 0.000 0.217 111 G C 1.741 176.846 174.900 0.341 0.000 1.168 111 G CA 0.808 45.944 45.100 0.061 0.000 0.771 111 G HN 0.391 nan 8.290 nan 0.000 0.551 112 R N 0.525 121.248 120.500 0.373 0.000 2.096 112 R HA 0.032 4.373 4.340 0.002 0.000 0.235 112 R C 3.019 179.383 176.300 0.106 0.000 1.127 112 R CA 1.095 57.329 56.100 0.223 0.000 0.968 112 R CB -0.386 29.978 30.300 0.106 0.000 0.861 112 R HN 0.360 nan 8.270 nan 0.000 0.440 113 A N 1.290 124.175 122.820 0.109 0.000 1.902 113 A HA -0.128 4.193 4.320 0.002 0.000 0.217 113 A C 2.186 179.705 177.584 -0.109 0.000 1.181 113 A CA 1.135 53.200 52.037 0.046 0.000 0.623 113 A CB -0.508 18.640 19.000 0.246 0.000 0.818 113 A HN 0.169 nan 8.150 nan 0.000 0.443 114 L N -1.125 120.119 121.223 0.035 0.000 2.046 114 L HA -0.171 4.171 4.340 0.002 0.000 0.208 114 L C 2.554 179.388 176.870 -0.061 0.000 1.077 114 L CA 1.232 56.063 54.840 -0.016 0.000 0.747 114 L CB -0.469 41.664 42.059 0.124 0.000 0.896 114 L HN 0.487 nan 8.230 nan 0.000 0.432 115 L N 0.104 121.354 121.223 0.046 0.000 2.046 115 L HA -0.158 4.183 4.340 0.002 0.000 0.208 115 L C 2.616 179.434 176.870 -0.087 0.000 1.077 115 L CA 2.010 56.872 54.840 0.038 0.000 0.747 115 L CB -0.739 41.420 42.059 0.167 0.000 0.896 115 L HN 0.155 nan 8.230 nan 0.000 0.432 116 A N -0.795 121.961 122.820 -0.107 0.000 1.940 116 A HA -0.192 4.129 4.320 0.002 0.000 0.219 116 A C 2.126 179.591 177.584 -0.200 0.000 1.176 116 A CA 1.781 53.729 52.037 -0.148 0.000 0.631 116 A CB -0.557 18.362 19.000 -0.135 0.000 0.814 116 A HN 0.556 nan 8.150 nan 0.000 0.446 117 E N -0.185 119.837 120.200 -0.296 0.000 2.072 117 E HA -0.089 4.262 4.350 0.002 0.000 0.191 117 E C 2.226 178.690 176.600 -0.226 0.000 0.985 117 E CA 1.195 57.404 56.400 -0.320 0.000 0.801 117 E CB -0.769 28.620 29.700 -0.517 0.000 0.750 117 E HN 0.392 nan 8.360 nan 0.000 0.452 118 V N 1.196 120.930 119.914 -0.299 0.000 2.295 118 V HA -0.217 3.904 4.120 0.002 0.000 0.246 118 V C 2.572 178.367 176.094 -0.499 0.000 1.049 118 V CA 1.367 63.341 62.300 -0.544 0.000 1.024 118 V CB -0.545 30.919 31.823 -0.599 0.000 0.648 118 V HN 0.062 nan 8.190 nan 0.000 0.447 119 V N 0.113 119.831 119.914 -0.327 0.000 2.407 119 V HA -0.300 3.821 4.120 0.002 0.000 0.248 119 V C 2.458 178.409 176.094 -0.238 0.000 1.055 119 V CA 2.373 64.498 62.300 -0.292 0.000 1.049 119 V CB -0.974 30.709 31.823 -0.233 0.000 0.662 119 V HN 0.734 nan 8.190 nan 0.000 0.455 120 H N 0.572 119.487 119.070 -0.259 0.000 2.319 120 H HA -0.189 4.368 4.556 0.002 0.000 0.299 120 H C 2.024 177.229 175.328 -0.205 0.000 1.092 120 H CA 2.236 58.163 56.048 -0.202 0.000 1.302 120 H CB -0.113 29.547 29.762 -0.170 0.000 1.373 120 H HN 0.405 nan 8.280 nan 0.000 0.497 121 D N 0.327 120.651 120.400 -0.127 0.000 2.117 121 D HA -0.105 4.536 4.640 0.002 0.000 0.197 121 D C 2.576 178.685 176.300 -0.318 0.000 0.987 121 D CA 0.961 54.864 54.000 -0.162 0.000 0.829 121 D CB -0.293 40.501 40.800 -0.009 0.000 0.961 121 D HN 0.238 nan 8.370 nan 0.000 0.460 122 V N 0.841 120.471 119.914 -0.473 0.000 2.358 122 V HA -0.204 3.917 4.120 0.002 0.000 0.246 122 V C 2.458 178.260 176.094 -0.485 0.000 1.047 122 V CA 1.456 63.334 62.300 -0.704 0.000 1.035 122 V CB -0.331 30.998 31.823 -0.822 0.000 0.658 122 V HN 0.108 nan 8.190 nan 0.000 0.452 123 R N -0.526 119.750 120.500 -0.373 0.000 2.083 123 R HA -0.183 4.158 4.340 0.002 0.000 0.237 123 R C 2.168 178.316 176.300 -0.253 0.000 1.137 123 R CA 1.430 57.361 56.100 -0.282 0.000 0.951 123 R CB -0.542 29.603 30.300 -0.260 0.000 0.851 123 R HN 0.307 nan 8.270 nan 0.000 0.434 124 L N 0.361 121.399 121.223 -0.308 0.000 2.127 124 L HA -0.145 4.197 4.340 0.002 0.000 0.211 124 L C 2.260 179.045 176.870 -0.140 0.000 1.089 124 L CA 1.949 56.648 54.840 -0.235 0.000 0.757 124 L CB -0.851 41.045 42.059 -0.272 0.000 0.899 124 L HN 0.346 nan 8.230 nan 0.000 0.434 125 T N -4.055 110.416 114.554 -0.139 0.000 3.144 125 T HA 0.395 4.746 4.350 0.002 0.000 0.249 125 T C 1.326 176.021 174.700 -0.008 0.000 1.089 125 T CA 0.310 62.381 62.100 -0.049 0.000 0.989 125 T CB -0.028 68.835 68.868 -0.009 0.000 0.992 125 T HN 0.412 nan 8.240 nan 0.000 0.540 126 G N 0.470 109.238 108.800 -0.052 0.000 2.132 126 G HA2 -0.065 3.896 3.960 0.002 0.000 0.234 126 G HA3 -0.065 3.896 3.960 0.002 0.000 0.234 126 G C 0.382 175.288 174.900 0.010 0.000 0.989 126 G CA -0.388 44.699 45.100 -0.022 0.000 0.676 126 G HN 1.012 nan 8.290 nan 0.000 0.522 127 G N -0.851 107.937 108.800 -0.020 0.000 2.491 127 G HA2 0.493 4.455 3.960 0.002 0.000 0.242 127 G HA3 0.493 4.455 3.960 0.002 0.000 0.242 127 G C 0.769 175.651 174.900 -0.030 0.000 1.266 127 G CA 0.131 45.262 45.100 0.052 0.000 0.844 127 G HN 0.464 nan 8.290 nan 0.000 0.571 128 R N 0.644 121.152 120.500 0.013 0.000 2.167 128 R HA 0.283 4.624 4.340 0.002 0.000 0.201 128 R C 0.332 176.576 176.300 -0.093 0.000 1.024 128 R CA 0.248 56.323 56.100 -0.042 0.000 1.053 128 R CB 0.230 30.522 30.300 -0.013 0.000 0.987 128 R HN 0.352 nan 8.270 nan 0.000 0.493 129 L N 1.092 122.278 121.223 -0.062 0.000 2.388 129 L HA 0.499 4.841 4.340 0.002 0.000 0.264 129 L C -1.534 175.227 176.870 -0.182 0.000 0.998 129 L CA -1.203 53.512 54.840 -0.207 0.000 0.817 129 L CB 2.529 44.459 42.059 -0.215 0.000 1.338 129 L HN -0.082 nan 8.230 nan 0.000 0.414 130 L N 2.104 123.102 121.223 -0.374 0.000 2.376 130 L HA 0.620 4.961 4.340 0.002 0.000 0.275 130 L C -1.460 175.246 176.870 -0.274 0.000 0.987 130 L CA 0.088 54.806 54.840 -0.204 0.000 0.828 130 L CB 1.347 43.285 42.059 -0.202 0.000 1.249 130 L HN 0.219 nan 8.230 nan 0.000 0.409 131 F N 3.739 123.742 119.950 0.088 0.000 2.450 131 F HA 0.842 5.370 4.527 0.002 0.000 0.332 131 F C 0.439 176.258 175.800 0.032 0.000 1.093 131 F CA -0.297 57.761 58.000 0.098 0.000 1.003 131 F CB 2.086 41.104 39.000 0.030 0.000 1.151 131 F HN 0.622 nan 8.300 nan 0.000 0.474 132 A N 2.515 125.406 122.820 0.118 0.000 2.393 132 A HA 0.736 5.057 4.320 0.002 0.000 0.306 132 A C -1.089 176.463 177.584 -0.053 0.000 1.050 132 A CA -0.692 51.222 52.037 -0.206 0.000 0.724 132 A CB 1.108 19.442 19.000 -1.111 0.000 1.248 132 A HN 0.765 nan 8.150 nan 0.000 0.424 133 E N 0.606 120.837 120.200 0.051 0.000 2.199 133 E HA 0.656 5.007 4.350 0.002 0.000 0.269 133 E C -0.735 175.987 176.600 0.203 0.000 0.899 133 E CA -0.599 55.870 56.400 0.115 0.000 0.772 133 E CB 2.380 32.135 29.700 0.092 0.000 1.155 133 E HN 0.578 nan 8.360 nan 0.000 0.408 134 T N 0.302 114.991 114.554 0.225 0.000 2.754 134 T HA 0.333 4.685 4.350 0.002 0.000 0.296 134 T C -1.029 173.728 174.700 0.096 0.000 1.205 134 T CA -0.525 61.673 62.100 0.163 0.000 1.009 134 T CB 1.730 70.780 68.868 0.303 0.000 1.368 134 T HN 0.324 nan 8.240 nan 0.000 0.509 135 S N -0.775 114.788 115.700 -0.229 0.000 2.616 135 S HA 0.560 5.031 4.470 0.002 0.000 0.277 135 S C 1.297 175.925 174.600 0.046 0.000 1.234 135 S CA 0.140 58.244 58.200 -0.160 0.000 1.028 135 S CB 0.751 63.546 63.200 -0.674 0.000 0.988 135 S HN 0.932 nan 8.310 nan 0.000 0.522 136 G N 2.571 111.444 108.800 0.121 0.000 3.042 136 G HA2 0.186 4.148 3.960 0.002 0.000 0.212 136 G HA3 0.186 4.148 3.960 0.002 0.000 0.212 136 G C 0.646 175.638 174.900 0.154 0.000 1.166 136 G CA -0.137 45.048 45.100 0.143 0.000 0.767 136 G HN 0.849 nan 8.290 nan 0.000 0.546 137 I N -3.134 117.541 120.570 0.174 0.000 2.823 137 I HA 0.606 4.777 4.170 0.002 0.000 0.290 137 I C 1.817 178.056 176.117 0.204 0.000 1.091 137 I CA -0.476 60.931 61.300 0.179 0.000 1.365 137 I CB 0.641 38.745 38.000 0.172 0.000 1.427 137 I HN 0.094 nan 8.210 nan 0.000 0.583 138 R N 4.164 124.745 120.500 0.135 0.000 2.113 138 R HA -0.230 4.111 4.340 0.002 0.000 0.244 138 R C 2.097 178.459 176.300 0.103 0.000 1.142 138 R CA 2.552 58.715 56.100 0.105 0.000 0.953 138 R CB -1.661 28.677 30.300 0.063 0.000 0.860 138 R HN 0.902 nan 8.270 nan 0.000 0.438 139 K N -1.172 119.273 120.400 0.074 0.000 2.160 139 K HA -0.182 4.139 4.320 0.002 0.000 0.206 139 K C 1.289 177.874 176.600 -0.025 0.000 1.047 139 K CA 2.034 58.294 56.287 -0.044 0.000 0.930 139 K CB -0.241 32.138 32.500 -0.202 0.000 0.720 139 K HN 0.644 nan 8.250 nan 0.000 0.450 140 Y N -0.304 120.097 120.300 0.167 0.000 2.466 140 Y HA 0.202 4.753 4.550 0.002 0.000 0.272 140 Y C 1.871 177.835 175.900 0.106 0.000 1.169 140 Y CA 0.162 58.368 58.100 0.178 0.000 1.285 140 Y CB 0.141 38.694 38.460 0.155 0.000 1.078 140 Y HN 0.145 nan 8.280 nan 0.000 0.523 141 A N 1.074 124.007 122.820 0.189 0.000 1.892 141 A HA -0.180 4.141 4.320 0.002 0.000 0.218 141 A C -0.129 177.504 177.584 0.082 0.000 1.188 141 A CA 1.682 53.799 52.037 0.133 0.000 0.631 141 A CB -1.621 17.441 19.000 0.103 0.000 0.822 141 A HN 0.272 nan 8.150 nan 0.000 0.447 142 P HA -0.106 nan 4.420 nan 0.000 0.215 142 P C 1.538 178.794 177.300 -0.074 0.000 1.157 142 P CA 1.893 64.987 63.100 -0.010 0.000 0.868 142 P CB -0.341 31.335 31.700 -0.039 0.000 0.788 143 T N -0.374 114.098 114.554 -0.138 0.000 2.684 143 T HA -0.173 4.178 4.350 0.002 0.000 0.267 143 T C 1.808 176.345 174.700 -0.271 0.000 1.036 143 T CA 1.352 63.282 62.100 -0.283 0.000 1.148 143 T CB -0.575 68.193 68.868 -0.167 0.000 0.863 143 T HN 0.163 nan 8.240 nan 0.000 0.436 144 R N 0.685 121.162 120.500 -0.038 0.000 2.091 144 R HA -0.089 4.252 4.340 0.002 0.000 0.238 144 R C 3.086 179.344 176.300 -0.069 0.000 1.136 144 R CA 1.651 57.746 56.100 -0.008 0.000 0.959 144 R CB -0.449 29.983 30.300 0.221 0.000 0.856 144 R HN 0.401 nan 8.270 nan 0.000 0.437 145 R N 0.945 121.442 120.500 -0.006 0.000 2.073 145 R HA -0.169 4.172 4.340 0.002 0.000 0.234 145 R C 1.892 178.182 176.300 -0.016 0.000 1.134 145 R CA 1.864 57.972 56.100 0.012 0.000 0.952 145 R CB -1.782 28.540 30.300 0.038 0.000 0.850 145 R HN 0.311 nan 8.270 nan 0.000 0.433 146 F N 0.647 120.469 119.950 -0.213 0.000 2.065 146 F HA -0.243 4.285 4.527 0.002 0.000 0.298 146 F C 2.170 177.853 175.800 -0.195 0.000 1.112 146 F CA 1.809 59.660 58.000 -0.248 0.000 1.212 146 F CB -0.416 38.337 39.000 -0.412 0.000 0.975 146 F HN 0.299 nan 8.300 nan 0.000 0.476 147 Y N 0.872 121.004 120.300 -0.280 0.000 2.145 147 Y HA -0.173 4.379 4.550 0.002 0.000 0.286 147 Y C 2.526 178.274 175.900 -0.254 0.000 1.145 147 Y CA 1.625 59.409 58.100 -0.526 0.000 1.148 147 Y CB -1.293 36.528 38.460 -1.066 0.000 0.981 147 Y HN 0.224 nan 8.280 nan 0.000 0.507 148 E N -0.446 119.709 120.200 -0.075 0.000 2.077 148 E HA -0.233 4.118 4.350 0.002 0.000 0.193 148 E C 2.634 179.246 176.600 0.020 0.000 0.989 148 E CA 1.459 57.887 56.400 0.047 0.000 0.800 148 E CB -0.174 29.576 29.700 0.083 0.000 0.746 148 E HN 0.482 nan 8.360 nan 0.000 0.452 149 R N 0.838 121.310 120.500 -0.045 0.000 2.148 149 R HA 0.144 4.485 4.340 0.002 0.000 0.227 149 R C 2.066 178.306 176.300 -0.100 0.000 1.103 149 R CA 1.382 57.443 56.100 -0.065 0.000 0.983 149 R CB -1.034 29.220 30.300 -0.077 0.000 0.874 149 R HN 0.222 nan 8.270 nan 0.000 0.451 150 A N -0.975 121.760 122.820 -0.142 0.000 2.238 150 A HA 0.449 4.770 4.320 0.002 0.000 0.208 150 A C 1.941 179.490 177.584 -0.058 0.000 1.177 150 A CA 1.007 52.967 52.037 -0.127 0.000 0.804 150 A CB -0.445 18.442 19.000 -0.188 0.000 0.823 150 A HN 1.662 nan 8.150 nan 0.000 0.482 151 G N -2.133 106.658 108.800 -0.015 0.000 2.157 151 G HA2 -0.222 3.740 3.960 0.002 0.000 0.239 151 G HA3 -0.222 3.740 3.960 0.002 0.000 0.239 151 G C -0.062 174.809 174.900 -0.049 0.000 0.982 151 G CA -0.048 45.019 45.100 -0.055 0.000 0.650 151 G HN 0.281 nan 8.290 nan 0.000 0.527 152 F N 2.120 122.037 119.950 -0.054 0.000 2.389 152 F HA 0.578 5.106 4.527 0.002 0.000 0.337 152 F C 1.167 177.042 175.800 0.125 0.000 1.112 152 F CA 0.252 58.254 58.000 0.003 0.000 1.192 152 F CB 1.604 40.597 39.000 -0.012 0.000 1.185 152 F HN 0.270 nan 8.300 nan 0.000 0.552 153 S N 1.441 117.344 115.700 0.338 0.000 2.503 153 S HA 0.797 5.268 4.470 0.002 0.000 0.301 153 S C -0.617 174.129 174.600 0.245 0.000 1.087 153 S CA -1.068 57.288 58.200 0.259 0.000 1.042 153 S CB 1.565 64.828 63.200 0.105 0.000 1.043 153 S HN 0.868 nan 8.310 nan 0.000 0.489 154 A N 1.607 124.478 122.820 0.085 0.000 2.444 154 A HA 0.294 4.615 4.320 0.002 0.000 0.287 154 A C 0.849 178.354 177.584 -0.132 0.000 1.195 154 A CA -0.292 51.551 52.037 -0.323 0.000 0.858 154 A CB -0.427 18.402 19.000 -0.285 0.000 1.117 154 A HN 1.046 nan 8.150 nan 0.000 0.521 155 E N 1.897 122.036 120.200 -0.103 0.000 2.389 155 E HA 0.396 4.747 4.350 0.002 0.000 0.199 155 E C 0.406 176.973 176.600 -0.055 0.000 0.978 155 E CA 0.820 57.206 56.400 -0.024 0.000 0.912 155 E CB 0.295 30.037 29.700 0.069 0.000 0.907 155 E HN 0.831 nan 8.360 nan 0.000 0.494 156 A N 0.165 122.921 122.820 -0.106 0.000 2.594 156 A HA 0.589 4.910 4.320 0.002 0.000 0.295 156 A C -1.498 176.002 177.584 -0.141 0.000 1.071 156 A CA -0.611 51.361 52.037 -0.108 0.000 0.685 156 A CB 2.159 21.092 19.000 -0.112 0.000 1.285 156 A HN -0.009 nan 8.150 nan 0.000 0.405 157 V N 2.087 121.936 119.914 -0.108 0.000 2.525 157 V HA 0.419 4.540 4.120 0.002 0.000 0.299 157 V C -0.773 175.274 176.094 -0.079 0.000 1.034 157 V CA -0.212 62.031 62.300 -0.095 0.000 0.863 157 V CB 1.434 33.222 31.823 -0.058 0.000 0.999 157 V HN 0.719 nan 8.190 nan 0.000 0.423 158 L N 5.420 126.583 121.223 -0.099 0.000 2.277 158 L HA 0.511 4.852 4.340 0.002 0.000 0.284 158 L C 0.178 177.062 176.870 0.023 0.000 1.028 158 L CA -0.801 54.013 54.840 -0.043 0.000 0.835 158 L CB 1.192 43.196 42.059 -0.092 0.000 1.215 158 L HN 0.475 nan 8.230 nan 0.000 0.425 159 K N 3.062 123.482 120.400 0.033 0.000 2.451 159 K HA 0.171 4.492 4.320 0.002 0.000 0.280 159 K C 0.979 177.617 176.600 0.063 0.000 1.020 159 K CA 0.395 56.708 56.287 0.043 0.000 1.008 159 K CB 0.857 33.374 32.500 0.028 0.000 0.917 159 K HN 0.790 nan 8.250 nan 0.000 0.478 160 A N 2.982 125.846 122.820 0.073 0.000 2.783 160 A HA -0.238 4.084 4.320 0.002 0.000 0.292 160 A C 0.961 178.581 177.584 0.060 0.000 1.495 160 A CA 1.090 53.169 52.037 0.070 0.000 0.787 160 A CB -2.364 16.658 19.000 0.037 0.000 1.017 160 A HN 0.800 nan 8.150 nan 0.000 0.516 161 F N -0.702 119.180 119.950 -0.113 0.000 2.102 161 F HA -0.099 4.429 4.527 0.002 0.000 0.298 161 F C 1.885 177.547 175.800 -0.229 0.000 1.105 161 F CA 2.816 60.674 58.000 -0.236 0.000 1.239 161 F CB -0.206 38.536 39.000 -0.430 0.000 0.991 161 F HN 0.452 nan 8.300 nan 0.000 0.474 162 Y N 0.308 120.698 120.300 0.151 0.000 2.314 162 Y HA 0.101 4.652 4.550 0.002 0.000 0.294 162 Y C 0.934 176.820 175.900 -0.024 0.000 1.119 162 Y CA 0.927 59.052 58.100 0.041 0.000 1.179 162 Y CB -0.188 38.331 38.460 0.099 0.000 1.025 162 Y HN 0.004 nan 8.280 nan 0.000 0.541 163 R N -1.584 119.004 120.500 0.148 0.000 2.780 163 R HA 0.635 4.976 4.340 0.002 0.000 0.280 163 R C -1.227 175.113 176.300 0.066 0.000 1.016 163 R CA -0.740 55.403 56.100 0.072 0.000 0.854 163 R CB 0.358 30.701 30.300 0.071 0.000 1.293 163 R HN -0.130 nan 8.270 nan 0.000 0.483 164 A N 0.470 123.314 122.820 0.041 0.000 2.567 164 A HA 0.402 4.724 4.320 0.002 0.000 0.240 164 A C 1.482 179.097 177.584 0.053 0.000 1.053 164 A CA 1.230 53.289 52.037 0.038 0.000 0.755 164 A CB -0.934 18.081 19.000 0.025 0.000 0.978 164 A HN 1.818 nan 8.150 nan 0.000 0.507 165 G N 1.512 110.345 108.800 0.056 0.000 2.189 165 G HA2 -0.229 3.732 3.960 0.002 0.000 0.267 165 G HA3 -0.229 3.732 3.960 0.002 0.000 0.267 165 G C 0.050 175.003 174.900 0.089 0.000 0.975 165 G CA 0.665 45.803 45.100 0.063 0.000 0.644 165 G HN 1.071 nan 8.290 nan 0.000 0.537 166 D N 1.251 121.722 120.400 0.120 0.000 2.438 166 D HA 0.444 5.085 4.640 0.002 0.000 0.257 166 D C -0.535 175.913 176.300 0.247 0.000 1.148 166 D CA -0.523 53.585 54.000 0.181 0.000 0.902 166 D CB 0.434 41.352 40.800 0.197 0.000 1.062 166 D HN 0.147 nan 8.370 nan 0.000 0.518 167 D N 1.563 122.075 120.400 0.188 0.000 2.313 167 D HA 0.162 4.804 4.640 0.002 0.000 0.247 167 D C 0.264 176.659 176.300 0.159 0.000 1.094 167 D CA -0.044 54.041 54.000 0.140 0.000 0.925 167 D CB 1.385 42.233 40.800 0.080 0.000 1.188 167 D HN 0.211 nan 8.370 nan 0.000 0.430 168 K N 1.296 121.681 120.400 -0.025 0.000 2.213 168 K HA 0.414 4.735 4.320 0.002 0.000 0.270 168 K C -1.093 175.429 176.600 -0.129 0.000 1.002 168 K CA -0.594 55.605 56.287 -0.147 0.000 0.868 168 K CB 0.528 32.559 32.500 -0.782 0.000 1.093 168 K HN 0.196 nan 8.250 nan 0.000 0.454 169 I N 5.607 126.148 120.570 -0.047 0.000 2.404 169 I HA 0.332 4.503 4.170 0.002 0.000 0.293 169 I C -0.346 175.676 176.117 -0.158 0.000 0.992 169 I CA -0.427 60.795 61.300 -0.130 0.000 1.149 169 I CB 1.610 39.539 38.000 -0.119 0.000 1.315 169 I HN 0.497 nan 8.210 nan 0.000 0.446 170 I N 6.449 126.881 120.570 -0.230 0.000 2.330 170 I HA 0.309 4.480 4.170 0.002 0.000 0.289 170 I C -0.986 175.045 176.117 -0.144 0.000 1.001 170 I CA -0.696 60.533 61.300 -0.118 0.000 1.193 170 I CB 0.682 38.617 38.000 -0.108 0.000 1.345 170 I HN 0.372 nan 8.210 nan 0.000 0.461 171 Y N 5.537 125.877 120.300 0.067 0.000 2.342 171 Y HA 0.496 5.047 4.550 0.002 0.000 0.334 171 Y C 0.307 176.369 175.900 0.271 0.000 1.067 171 Y CA -0.455 57.707 58.100 0.104 0.000 1.128 171 Y CB 1.381 39.746 38.460 -0.158 0.000 1.200 171 Y HN 0.457 nan 8.280 nan 0.000 0.464 172 R N 3.671 124.386 120.500 0.358 0.000 2.494 172 R HA 0.639 4.980 4.340 0.002 0.000 0.305 172 R C -2.140 174.041 176.300 -0.197 0.000 0.959 172 R CA -0.957 55.127 56.100 -0.027 0.000 0.864 172 R CB 1.106 31.393 30.300 -0.022 0.000 1.159 172 R HN 0.704 nan 8.270 nan 0.000 0.446 173 L N 3.499 124.378 121.223 -0.573 0.000 2.372 173 L HA 0.379 4.720 4.340 0.002 0.000 0.274 173 L C -0.901 175.654 176.870 -0.525 0.000 0.988 173 L CA -0.169 54.214 54.840 -0.761 0.000 0.833 173 L CB 1.907 43.139 42.059 -1.379 0.000 1.236 173 L HN 0.641 nan 8.230 nan 0.000 0.410 174 E N 3.790 123.767 120.200 -0.372 0.000 2.223 174 E HA 0.153 4.504 4.350 0.002 0.000 0.282 174 E C 0.212 176.653 176.600 -0.265 0.000 1.046 174 E CA -0.269 55.968 56.400 -0.271 0.000 0.857 174 E CB 1.955 31.543 29.700 -0.187 0.000 1.055 174 E HN 0.538 nan 8.360 nan 0.000 0.409 175 V N 2.302 122.071 119.914 -0.241 0.000 3.471 175 V HA 0.187 4.308 4.120 0.002 0.000 0.258 175 V C 0.274 176.266 176.094 -0.170 0.000 1.192 175 V CA 1.014 63.179 62.300 -0.226 0.000 1.116 175 V CB 0.371 32.043 31.823 -0.251 0.000 0.792 175 V HN 0.725 nan 8.190 nan 0.000 0.459 176 A N 0.000 122.737 122.820 -0.139 0.000 2.254 176 A HA 0.000 4.321 4.320 0.002 0.000 0.244 176 A CA 0.000 51.973 52.037 -0.107 0.000 0.836 176 A CB 0.000 18.943 19.000 -0.095 0.000 0.831 176 A HN 0.000 nan 8.150 nan 0.000 0.486