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 2q3f_1_A DATA FIRST_RESID 42 DATA SEQUENCE VKPRILLXGL RRSGKSSIQK VVFHKXSPNE TLFLESTNKI CREDVSNSSF DATA SEQUENCE VNFQIWDFPG QIDFFDPTFD YEXIFRGTGA LIFVIDSQDD YXEALARLHL DATA SEQUENCE TVTRAYKVNT DINFEVFIHK VDGLSDDHKI ETQRDIHQRA NDDLADAGLE DATA SEQUENCE KIHLSFYLTS IYDHSIFEAF SKVVQKLIP 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 42 V HA 0.000 nan 4.120 nan 0.000 0.244 42 V C 0.000 176.038 176.094 -0.093 0.000 1.182 42 V CA 0.000 62.264 62.300 -0.060 0.000 1.235 42 V CB 0.000 31.789 31.823 -0.056 0.000 1.184 43 K N 5.760 126.113 120.400 -0.078 0.000 2.473 43 K HA 0.707 5.027 4.320 0.001 0.000 0.246 43 K C -2.605 173.947 176.600 -0.079 0.000 1.011 43 K CA -1.904 54.320 56.287 -0.105 0.000 0.984 43 K CB 1.500 33.974 32.500 -0.042 0.000 1.250 43 K HN 0.688 nan 8.250 nan 0.000 0.454 44 P HA -0.032 nan 4.420 nan 0.000 0.265 44 P C -0.928 176.478 177.300 0.177 0.000 1.193 44 P CA 0.007 63.108 63.100 0.002 0.000 0.765 44 P CB 0.722 32.416 31.700 -0.011 0.000 0.823 45 R N 3.454 124.027 120.500 0.121 0.000 2.393 45 R HA 0.577 4.917 4.340 0.001 0.000 0.310 45 R C -0.638 175.699 176.300 0.061 0.000 0.968 45 R CA -0.785 55.360 56.100 0.075 0.000 0.867 45 R CB 0.601 30.817 30.300 -0.139 0.000 1.124 45 R HN 0.461 nan 8.270 nan 0.000 0.450 46 I N 6.265 126.895 120.570 0.101 0.000 2.418 46 I HA 0.277 4.447 4.170 0.001 0.000 0.287 46 I C -0.546 175.625 176.117 0.090 0.000 1.008 46 I CA -0.798 60.535 61.300 0.054 0.000 1.104 46 I CB 1.827 39.875 38.000 0.079 0.000 1.264 46 I HN 0.432 nan 8.210 nan 0.000 0.438 47 L N 6.716 127.965 121.223 0.043 0.000 2.309 47 L HA 0.591 4.932 4.340 0.001 0.000 0.282 47 L C -0.262 176.666 176.870 0.097 0.000 1.036 47 L CA -0.531 54.403 54.840 0.157 0.000 0.806 47 L CB 1.356 43.463 42.059 0.080 0.000 1.220 47 L HN 0.447 nan 8.230 nan 0.000 0.429 51 L N 0.497 121.615 121.223 -0.174 0.000 2.472 51 L HA 0.370 4.711 4.340 0.001 0.000 0.260 51 L C 1.307 178.172 176.870 -0.007 0.000 1.209 51 L CA -0.642 54.190 54.840 -0.013 0.000 0.817 51 L CB 0.336 42.430 42.059 0.059 0.000 1.106 51 L HN 0.434 nan 8.230 nan 0.000 0.479 52 R N 1.048 121.563 120.500 0.025 0.000 2.698 52 R HA 0.145 4.485 4.340 0.001 0.000 0.266 52 R C 0.996 177.320 176.300 0.040 0.000 1.026 52 R CA 0.722 56.842 56.100 0.033 0.000 1.102 52 R CB -0.043 30.282 30.300 0.042 0.000 0.978 52 R HN 0.768 nan 8.270 nan 0.000 0.436 53 R N -0.208 120.319 120.500 0.044 0.000 3.994 53 R HA -0.229 4.112 4.340 0.001 0.000 0.403 53 R C 1.338 177.685 176.300 0.079 0.000 1.126 53 R CA 1.878 58.013 56.100 0.059 0.000 1.143 53 R CB -3.208 27.126 30.300 0.058 0.000 1.695 53 R HN 0.921 nan 8.270 nan 0.000 0.555 54 S N -1.872 113.865 115.700 0.062 0.000 2.474 54 S HA 0.354 4.824 4.470 0.001 0.000 0.235 54 S C 2.071 176.759 174.600 0.147 0.000 0.997 54 S CA 1.234 59.488 58.200 0.089 0.000 0.949 54 S CB 0.246 63.454 63.200 0.013 0.000 0.766 54 S HN 2.514 nan 8.310 nan 0.000 0.517 55 G N 1.059 109.923 108.800 0.107 0.000 2.143 55 G HA2 -0.208 3.753 3.960 0.001 0.000 0.175 55 G HA3 -0.208 3.753 3.960 0.001 0.000 0.175 55 G C 0.633 175.538 174.900 0.007 0.000 1.004 55 G CA 0.164 45.340 45.100 0.128 0.000 0.671 55 G HN 0.467 nan 8.290 nan 0.000 0.512 56 K N 0.619 121.012 120.400 -0.011 0.000 1.991 56 K HA -0.074 4.246 4.320 0.001 0.000 0.212 56 K C 2.622 179.236 176.600 0.023 0.000 1.049 56 K CA 1.868 58.147 56.287 -0.014 0.000 0.932 56 K CB -0.327 32.173 32.500 -0.001 0.000 0.717 56 K HN 0.296 nan 8.250 nan 0.000 0.441 57 S N 0.889 116.607 115.700 0.029 0.000 2.382 57 S HA -0.111 4.360 4.470 0.001 0.000 0.228 57 S C 2.132 176.747 174.600 0.026 0.000 1.027 57 S CA 1.359 59.573 58.200 0.024 0.000 0.991 57 S CB -0.184 63.025 63.200 0.015 0.000 0.823 57 S HN 0.225 nan 8.310 nan 0.000 0.469 58 S N 1.757 117.481 115.700 0.039 0.000 2.359 58 S HA -0.040 4.430 4.470 0.001 0.000 0.224 58 S C 1.799 176.415 174.600 0.027 0.000 1.035 58 S CA 1.127 59.353 58.200 0.044 0.000 1.018 58 S CB -0.444 62.807 63.200 0.084 0.000 0.876 58 S HN 0.417 nan 8.310 nan 0.000 0.448 59 I N 1.396 121.980 120.570 0.024 0.000 2.163 59 I HA -0.262 3.909 4.170 0.001 0.000 0.243 59 I C 2.863 178.987 176.117 0.013 0.000 1.085 59 I CA 1.385 62.688 61.300 0.005 0.000 1.347 59 I CB -0.368 37.643 38.000 0.019 0.000 1.044 59 I HN 0.374 nan 8.210 nan 0.000 0.408 60 Q N 0.934 120.784 119.800 0.084 0.000 2.020 60 Q HA -0.239 4.101 4.340 0.001 0.000 0.202 60 Q C 2.247 178.369 176.000 0.203 0.000 0.982 60 Q CA 1.523 57.432 55.803 0.177 0.000 0.838 60 Q CB 0.119 28.915 28.738 0.096 0.000 0.899 60 Q HN 0.283 nan 8.270 nan 0.000 0.423 61 K N -0.091 120.357 120.400 0.080 0.000 2.032 61 K HA -0.119 4.202 4.320 0.001 0.000 0.209 61 K C 2.172 178.833 176.600 0.101 0.000 1.048 61 K CA 1.141 57.470 56.287 0.071 0.000 0.927 61 K CB -0.787 31.709 32.500 -0.006 0.000 0.712 61 K HN 0.155 nan 8.250 nan 0.000 0.441 62 V N 1.172 121.094 119.914 0.012 0.000 2.261 62 V HA -0.199 3.921 4.120 0.001 0.000 0.246 62 V C 2.548 178.567 176.094 -0.124 0.000 1.047 62 V CA 1.513 63.796 62.300 -0.029 0.000 1.015 62 V CB -0.425 31.343 31.823 -0.092 0.000 0.642 62 V HN -0.021 nan 8.190 nan 0.000 0.446 63 V N -1.009 118.668 119.914 -0.395 0.000 2.427 63 V HA -0.172 3.949 4.120 0.001 0.000 0.248 63 V C 1.944 177.648 176.094 -0.650 0.000 1.051 63 V CA 2.127 63.947 62.300 -0.801 0.000 1.048 63 V CB -0.561 30.491 31.823 -1.285 0.000 0.666 63 V HN 0.525 nan 8.190 nan 0.000 0.456 64 F N -1.676 118.210 119.950 -0.107 0.000 2.717 64 F HA 0.228 4.755 4.527 0.001 0.000 0.297 64 F C 1.772 177.488 175.800 -0.140 0.000 1.113 64 F CA 0.342 58.295 58.000 -0.078 0.000 1.319 64 F CB -0.018 38.941 39.000 -0.069 0.000 1.097 64 F HN 0.202 nan 8.300 nan 0.000 0.595 65 H N -0.683 118.459 119.070 0.121 0.000 2.784 65 H HA 0.212 4.768 4.556 0.001 0.000 0.273 65 H C 0.094 175.456 175.328 0.058 0.000 1.112 65 H CA -0.657 55.440 56.048 0.082 0.000 1.162 65 H CB 0.144 29.944 29.762 0.064 0.000 1.586 65 H HN -0.277 nan 8.280 nan 0.000 0.548 69 P HA -0.071 nan 4.420 nan 0.000 0.218 69 P C 0.860 178.122 177.300 -0.062 0.000 1.149 69 P CA 1.387 64.358 63.100 -0.215 0.000 0.817 69 P CB -0.335 30.989 31.700 -0.627 0.000 0.785 70 N N 0.035 118.790 118.700 0.092 0.000 2.309 70 N HA -0.103 4.637 4.740 0.001 0.000 0.182 70 N C 1.688 177.330 175.510 0.220 0.000 1.018 70 N CA 0.834 54.000 53.050 0.193 0.000 0.876 70 N CB -0.364 38.245 38.487 0.204 0.000 0.972 70 N HN 0.334 nan 8.380 nan 0.000 0.434 71 E N -0.671 119.653 120.200 0.206 0.000 2.285 71 E HA -0.086 4.265 4.350 0.001 0.000 0.194 71 E C 1.587 178.375 176.600 0.313 0.000 0.997 71 E CA 1.137 57.723 56.400 0.310 0.000 0.845 71 E CB -0.021 29.768 29.700 0.148 0.000 0.782 71 E HN 0.530 nan 8.360 nan 0.000 0.491 72 T N -0.715 113.935 114.554 0.161 0.000 3.025 72 T HA -0.068 4.283 4.350 0.001 0.000 0.270 72 T C 1.780 176.539 174.700 0.099 0.000 1.126 72 T CA 0.461 62.630 62.100 0.114 0.000 1.105 72 T CB -0.236 68.666 68.868 0.057 0.000 0.884 72 T HN 0.103 nan 8.240 nan 0.000 0.522 73 L N -0.998 120.263 121.223 0.063 0.000 2.362 73 L HA 0.154 4.494 4.340 0.001 0.000 0.219 73 L C 1.725 178.455 176.870 -0.234 0.000 1.134 73 L CA 0.898 55.669 54.840 -0.114 0.000 0.807 73 L CB -0.487 41.420 42.059 -0.252 0.000 0.927 73 L HN 0.263 nan 8.230 nan 0.000 0.447 74 F N -0.702 119.266 119.950 0.030 0.000 2.754 74 F HA 0.130 4.657 4.527 0.001 0.000 0.297 74 F C 1.179 176.987 175.800 0.013 0.000 1.122 74 F CA -0.343 57.670 58.000 0.021 0.000 1.400 74 F CB -0.059 38.951 39.000 0.016 0.000 1.117 74 F HN -0.128 nan 8.300 nan 0.000 0.587 75 L N 0.874 122.190 121.223 0.154 0.000 2.483 75 L HA 0.062 4.403 4.340 0.001 0.000 0.275 75 L C 0.446 177.353 176.870 0.062 0.000 1.220 75 L CA 0.070 54.963 54.840 0.090 0.000 0.833 75 L CB 0.272 42.367 42.059 0.061 0.000 1.102 75 L HN -0.002 nan 8.230 nan 0.000 0.490 76 E N 0.707 120.935 120.200 0.047 0.000 2.264 76 E HA 0.349 4.700 4.350 0.001 0.000 0.260 76 E C -0.690 175.927 176.600 0.029 0.000 0.961 76 E CA -0.715 55.707 56.400 0.036 0.000 0.834 76 E CB 1.625 31.346 29.700 0.034 0.000 1.230 76 E HN 0.433 nan 8.360 nan 0.000 0.412 77 S N 0.651 116.368 115.700 0.028 0.000 2.552 77 S HA 0.069 4.540 4.470 0.001 0.000 0.289 77 S C -0.076 174.540 174.600 0.026 0.000 1.304 77 S CA 0.137 58.354 58.200 0.030 0.000 1.063 77 S CB 0.108 63.327 63.200 0.032 0.000 0.848 77 S HN 0.289 nan 8.310 nan 0.000 0.499 78 T N 3.810 118.381 114.554 0.028 0.000 2.794 78 T HA 0.147 4.497 4.350 0.001 0.000 0.296 78 T C 1.049 175.769 174.700 0.032 0.000 0.949 78 T CA -0.590 61.523 62.100 0.021 0.000 1.101 78 T CB 0.458 69.340 68.868 0.023 0.000 0.905 78 T HN 0.691 nan 8.240 nan 0.000 0.516 79 N N 1.806 120.519 118.700 0.022 0.000 2.414 79 N HA 0.099 4.839 4.740 0.001 0.000 0.177 79 N C 0.072 175.608 175.510 0.044 0.000 1.062 79 N CA 0.306 53.378 53.050 0.035 0.000 0.890 79 N CB 0.390 38.890 38.487 0.021 0.000 1.070 79 N HN 0.253 nan 8.380 nan 0.000 0.454 80 K N 0.439 120.843 120.400 0.006 0.000 2.443 80 K HA 0.408 4.728 4.320 0.001 0.000 0.251 80 K C -0.411 176.146 176.600 -0.071 0.000 0.972 80 K CA -0.709 55.569 56.287 -0.014 0.000 0.833 80 K CB 2.125 34.583 32.500 -0.069 0.000 1.317 80 K HN -0.053 nan 8.250 nan 0.000 0.441 81 I N 0.974 121.467 120.570 -0.128 0.000 2.710 81 I HA -0.060 4.110 4.170 0.001 0.000 0.286 81 I C 0.468 176.389 176.117 -0.326 0.000 1.181 81 I CA -0.139 60.971 61.300 -0.317 0.000 1.430 81 I CB 0.410 38.103 38.000 -0.511 0.000 1.367 81 I HN 0.366 nan 8.210 nan 0.000 0.577 82 C N 8.242 127.362 119.300 -0.299 0.000 2.271 82 C HA 0.430 4.891 4.460 0.001 0.000 0.323 82 C C 0.269 175.056 174.990 -0.338 0.000 1.245 82 C CA -0.679 58.176 59.018 -0.272 0.000 1.548 82 C CB 0.211 27.851 27.740 -0.167 0.000 2.214 82 C HN 0.894 nan 8.230 nan 0.000 0.477 83 R N 4.867 125.089 120.500 -0.464 0.000 2.265 83 R HA 0.492 4.833 4.340 0.001 0.000 0.319 83 R C -0.689 175.445 176.300 -0.277 0.000 1.006 83 R CA 0.051 55.830 56.100 -0.536 0.000 0.880 83 R CB 0.624 30.396 30.300 -0.880 0.000 1.077 83 R HN 0.805 nan 8.270 nan 0.000 0.454 84 E N 3.924 124.018 120.200 -0.176 0.000 2.244 84 E HA 0.168 4.519 4.350 0.001 0.000 0.260 84 E C -1.317 175.227 176.600 -0.094 0.000 0.884 84 E CA -0.866 55.472 56.400 -0.103 0.000 0.777 84 E CB 2.061 31.730 29.700 -0.051 0.000 1.197 84 E HN 0.577 nan 8.360 nan 0.000 0.416 85 D N 1.353 121.722 120.400 -0.051 0.000 2.283 85 D HA 0.237 4.877 4.640 0.001 0.000 0.248 85 D C -0.361 175.940 176.300 0.002 0.000 1.072 85 D CA -0.435 53.560 54.000 -0.007 0.000 0.929 85 D CB 1.912 42.717 40.800 0.008 0.000 1.182 85 D HN 0.031 nan 8.370 nan 0.000 0.433 86 V N 2.091 122.042 119.914 0.062 0.000 2.293 86 V HA 0.274 4.394 4.120 0.001 0.000 0.275 86 V C 0.011 176.167 176.094 0.103 0.000 1.021 86 V CA -0.302 62.072 62.300 0.125 0.000 0.815 86 V CB 0.973 32.963 31.823 0.278 0.000 1.025 86 V HN 0.427 nan 8.190 nan 0.000 0.448 87 S N 3.668 119.407 115.700 0.065 0.000 2.638 87 S HA 0.480 4.950 4.470 0.001 0.000 0.298 87 S C 0.267 174.894 174.600 0.046 0.000 1.111 87 S CA -0.711 57.512 58.200 0.038 0.000 1.027 87 S CB 1.048 64.258 63.200 0.017 0.000 1.064 87 S HN 0.837 nan 8.310 nan 0.000 0.525 88 N N 1.575 120.292 118.700 0.028 0.000 2.667 88 N HA -0.154 4.586 4.740 0.001 0.000 0.263 88 N C -0.644 174.903 175.510 0.063 0.000 1.038 88 N CA 0.551 53.621 53.050 0.034 0.000 0.749 88 N CB -0.964 37.539 38.487 0.028 0.000 0.892 88 N HN 0.532 nan 8.380 nan 0.000 0.546 89 S N -0.399 115.350 115.700 0.082 0.000 2.525 89 S HA 0.412 4.883 4.470 0.001 0.000 0.278 89 S C 1.191 175.877 174.600 0.144 0.000 1.234 89 S CA -0.084 58.201 58.200 0.142 0.000 1.058 89 S CB 0.830 64.157 63.200 0.211 0.000 0.983 89 S HN 0.351 nan 8.310 nan 0.000 0.495 90 S N 4.149 119.950 115.700 0.168 0.000 2.754 90 S HA 0.212 4.683 4.470 0.001 0.000 0.223 90 S C 0.346 175.117 174.600 0.284 0.000 0.951 90 S CA -0.234 58.064 58.200 0.164 0.000 0.954 90 S CB -0.437 62.835 63.200 0.119 0.000 0.780 90 S HN 0.740 nan 8.310 nan 0.000 0.509 91 F N 0.588 120.597 119.950 0.099 0.000 1.881 91 F HA 0.664 5.191 4.527 0.001 0.000 0.233 91 F C -0.200 175.692 175.800 0.153 0.000 1.186 91 F CA 0.334 58.411 58.000 0.128 0.000 1.298 91 F CB 0.629 39.723 39.000 0.157 0.000 1.756 91 F HN 0.117 nan 8.300 nan 0.000 0.431 92 V N 1.415 121.451 119.914 0.204 0.000 2.966 92 V HA 0.354 4.474 4.120 0.001 0.000 0.288 92 V C -1.452 174.673 176.094 0.051 0.000 1.380 92 V CA -1.112 61.206 62.300 0.031 0.000 0.966 92 V CB 1.338 33.159 31.823 -0.003 0.000 1.115 92 V HN 0.192 nan 8.190 nan 0.000 0.436 93 N N 3.382 121.902 118.700 -0.300 0.000 2.514 93 N HA 0.842 5.582 4.740 0.001 0.000 0.277 93 N C -1.329 173.786 175.510 -0.657 0.000 1.126 93 N CA 0.322 53.231 53.050 -0.235 0.000 0.978 93 N CB 1.457 39.852 38.487 -0.153 0.000 1.106 93 N HN 0.592 nan 8.380 nan 0.000 0.461 94 F N -0.375 119.621 119.950 0.077 0.000 2.645 94 F HA 0.297 4.824 4.527 0.001 0.000 0.310 94 F C 0.087 175.923 175.800 0.061 0.000 1.102 94 F CA -0.903 57.143 58.000 0.076 0.000 0.952 94 F CB 1.561 40.632 39.000 0.118 0.000 1.326 94 F HN 0.135 nan 8.300 nan 0.000 0.456 95 Q N 1.691 121.664 119.800 0.288 0.000 2.271 95 Q HA 0.639 4.979 4.340 0.001 0.000 0.258 95 Q C -1.404 174.787 176.000 0.317 0.000 0.936 95 Q CA -0.752 55.218 55.803 0.277 0.000 0.909 95 Q CB 2.209 31.198 28.738 0.418 0.000 1.253 95 Q HN 0.356 nan 8.270 nan 0.000 0.440 96 I N 2.280 122.967 120.570 0.194 0.000 2.354 96 I HA 0.242 4.413 4.170 0.001 0.000 0.286 96 I C -1.224 175.058 176.117 0.275 0.000 1.007 96 I CA -0.359 61.028 61.300 0.144 0.000 1.167 96 I CB 0.643 38.483 38.000 -0.267 0.000 1.320 96 I HN 0.460 nan 8.210 nan 0.000 0.458 97 W N 5.043 126.358 121.300 0.024 0.000 2.314 97 W HA 0.380 5.041 4.660 0.001 0.000 0.310 97 W C 0.059 176.619 176.519 0.069 0.000 1.075 97 W CA -0.869 56.474 57.345 -0.002 0.000 1.253 97 W CB 0.748 30.245 29.460 0.061 0.000 1.238 97 W HN 0.345 nan 8.180 nan 0.000 0.440 98 D N 3.183 123.656 120.400 0.123 0.000 2.396 98 D HA 0.262 4.903 4.640 0.001 0.000 0.225 98 D C -0.950 175.382 176.300 0.053 0.000 1.121 98 D CA -0.397 53.677 54.000 0.123 0.000 0.853 98 D CB 0.192 41.010 40.800 0.031 0.000 1.043 98 D HN -0.066 nan 8.370 nan 0.000 0.500 99 F N 4.392 124.392 119.950 0.083 0.000 2.377 99 F HA 0.405 4.933 4.527 0.001 0.000 0.328 99 F C -1.405 174.418 175.800 0.038 0.000 1.094 99 F CA -1.997 56.050 58.000 0.078 0.000 1.093 99 F CB 0.918 39.967 39.000 0.082 0.000 1.214 99 F HN 0.242 nan 8.300 nan 0.000 0.518 100 P HA 0.152 nan 4.420 nan 0.000 0.274 100 P C -0.239 177.136 177.300 0.125 0.000 1.231 100 P CA -0.394 62.782 63.100 0.128 0.000 0.790 100 P CB 0.608 32.376 31.700 0.113 0.000 0.951 101 G N 2.020 110.865 108.800 0.075 0.000 2.321 101 G HA2 -0.041 3.919 3.960 0.001 0.000 0.237 101 G HA3 -0.041 3.919 3.960 0.001 0.000 0.237 101 G C -0.014 174.916 174.900 0.050 0.000 1.282 101 G CA -0.314 44.813 45.100 0.045 0.000 0.886 101 G HN 0.469 nan 8.290 nan 0.000 0.528 102 Q N 0.490 120.311 119.800 0.035 0.000 2.271 102 Q HA 0.310 4.650 4.340 0.001 0.000 0.273 102 Q C 0.032 176.062 176.000 0.051 0.000 1.051 102 Q CA 0.665 56.494 55.803 0.043 0.000 0.901 102 Q CB 0.848 29.624 28.738 0.063 0.000 1.174 102 Q HN 0.439 nan 8.270 nan 0.000 0.385 103 I N 0.074 120.671 120.570 0.045 0.000 2.865 103 I HA 0.174 4.345 4.170 0.001 0.000 0.302 103 I C 0.071 176.220 176.117 0.053 0.000 1.140 103 I CA -0.664 60.667 61.300 0.053 0.000 1.021 103 I CB 2.183 40.217 38.000 0.057 0.000 1.233 103 I HN 0.659 nan 8.210 nan 0.000 0.427 104 D N 4.322 124.757 120.400 0.060 0.000 2.826 104 D HA 0.432 5.073 4.640 0.001 0.000 0.229 104 D C -0.252 176.105 176.300 0.094 0.000 1.091 104 D CA 0.276 54.318 54.000 0.070 0.000 1.061 104 D CB -0.877 39.960 40.800 0.063 0.000 1.155 104 D HN 0.402 nan 8.370 nan 0.000 0.450 105 F N 0.458 120.469 119.950 0.101 0.000 2.427 105 F HA 0.619 5.147 4.527 0.001 0.000 0.348 105 F C -0.381 175.519 175.800 0.166 0.000 1.125 105 F CA -2.068 56.011 58.000 0.132 0.000 0.989 105 F CB 0.784 39.850 39.000 0.110 0.000 1.165 105 F HN 0.349 nan 8.300 nan 0.000 0.442 106 F N 4.123 124.117 119.950 0.074 0.000 2.533 106 F HA 0.490 5.017 4.527 0.001 0.000 0.378 106 F C 0.020 175.894 175.800 0.124 0.000 1.070 106 F CA 0.318 58.370 58.000 0.087 0.000 1.172 106 F CB 0.702 39.742 39.000 0.066 0.000 1.085 106 F HN 0.625 nan 8.300 nan 0.000 0.552 107 D N 8.099 128.195 120.400 -0.506 0.000 2.474 107 D HA 0.194 4.835 4.640 0.001 0.000 0.234 107 D C -2.513 173.671 176.300 -0.194 0.000 1.323 107 D CA -1.061 52.783 54.000 -0.260 0.000 0.915 107 D CB 0.839 41.720 40.800 0.135 0.000 1.487 107 D HN 0.241 nan 8.370 nan 0.000 0.524 108 P HA 0.089 nan 4.420 nan 0.000 0.254 108 P C 0.582 177.886 177.300 0.006 0.000 1.631 108 P CA 0.050 63.049 63.100 -0.167 0.000 0.861 108 P CB 0.269 31.836 31.700 -0.223 0.000 1.663 109 T N -2.106 112.472 114.554 0.040 0.000 3.040 109 T HA 0.165 4.516 4.350 0.001 0.000 0.250 109 T C 0.808 175.402 174.700 -0.176 0.000 1.058 109 T CA 0.034 62.074 62.100 -0.100 0.000 0.988 109 T CB -0.474 68.247 68.868 -0.246 0.000 0.993 109 T HN -0.129 nan 8.240 nan 0.000 0.519 110 F N 1.545 121.466 119.950 -0.048 0.000 2.743 110 F HA 0.292 4.819 4.527 0.001 0.000 0.297 110 F C 1.115 176.793 175.800 -0.204 0.000 1.131 110 F CA -0.224 57.683 58.000 -0.155 0.000 1.426 110 F CB -0.093 38.720 39.000 -0.312 0.000 1.116 110 F HN 0.098 nan 8.300 nan 0.000 0.583 111 D N -0.145 120.302 120.400 0.077 0.000 2.927 111 D HA -0.284 4.357 4.640 0.001 0.000 0.236 111 D C 0.573 176.840 176.300 -0.056 0.000 1.163 111 D CA 0.352 54.372 54.000 0.034 0.000 0.801 111 D CB -1.336 39.464 40.800 -0.001 0.000 0.975 111 D HN 0.366 nan 8.370 nan 0.000 0.413 112 Y N 0.238 120.497 120.300 -0.067 0.000 2.274 112 Y HA -0.093 4.457 4.550 0.001 0.000 0.290 112 Y C 1.980 177.673 175.900 -0.344 0.000 1.145 112 Y CA 1.678 59.571 58.100 -0.346 0.000 1.203 112 Y CB -0.027 38.217 38.460 -0.359 0.000 0.984 112 Y HN 0.415 nan 8.280 nan 0.000 0.533 116 F N 2.381 122.294 119.950 -0.061 0.000 2.161 116 F HA -0.084 4.444 4.527 0.001 0.000 0.300 116 F C 2.517 178.274 175.800 -0.072 0.000 1.089 116 F CA 1.693 59.661 58.000 -0.053 0.000 1.282 116 F CB -0.886 38.124 39.000 0.018 0.000 1.010 116 F HN 0.008 nan 8.300 nan 0.000 0.485 117 R N 0.112 120.683 120.500 0.119 0.000 2.105 117 R HA -0.123 4.217 4.340 0.001 0.000 0.239 117 R C 1.994 178.294 176.300 -0.000 0.000 1.135 117 R CA 1.427 57.554 56.100 0.045 0.000 0.967 117 R CB -0.719 29.597 30.300 0.026 0.000 0.861 117 R HN 0.355 nan 8.270 nan 0.000 0.442 118 G N -0.763 108.016 108.800 -0.034 0.000 3.337 118 G HA2 0.061 4.021 3.960 0.001 0.000 0.246 118 G HA3 0.061 4.021 3.960 0.001 0.000 0.246 118 G C -0.332 174.518 174.900 -0.083 0.000 1.131 118 G CA -0.257 44.808 45.100 -0.058 0.000 0.773 118 G HN 0.126 nan 8.290 nan 0.000 0.544 119 T N 0.171 114.686 114.554 -0.065 0.000 2.856 119 T HA 0.467 4.818 4.350 0.001 0.000 0.292 119 T C 1.420 176.081 174.700 -0.066 0.000 0.980 119 T CA 0.296 62.351 62.100 -0.076 0.000 1.091 119 T CB 1.824 70.683 68.868 -0.014 0.000 0.936 119 T HN 0.096 nan 8.240 nan 0.000 0.503 120 G N 1.496 110.266 108.800 -0.049 0.000 2.559 120 G HA2 0.509 4.470 3.960 0.001 0.000 0.209 120 G HA3 0.509 4.470 3.960 0.001 0.000 0.209 120 G C 0.237 175.078 174.900 -0.098 0.000 1.151 120 G CA 0.229 45.308 45.100 -0.034 0.000 0.824 120 G HN 0.924 nan 8.290 nan 0.000 0.543 121 A N -0.542 122.216 122.820 -0.103 0.000 2.449 121 A HA 0.737 5.057 4.320 0.001 0.000 0.302 121 A C -1.663 175.821 177.584 -0.167 0.000 1.048 121 A CA -0.492 51.441 52.037 -0.174 0.000 0.708 121 A CB 1.634 20.536 19.000 -0.163 0.000 1.274 121 A HN 0.410 nan 8.150 nan 0.000 0.410 122 L N 3.265 124.366 121.223 -0.203 0.000 2.342 122 L HA 0.629 4.969 4.340 0.001 0.000 0.276 122 L C -1.432 175.377 176.870 -0.102 0.000 0.997 122 L CA -0.598 54.183 54.840 -0.099 0.000 0.838 122 L CB 0.771 42.824 42.059 -0.010 0.000 1.224 122 L HN 0.676 nan 8.230 nan 0.000 0.416 123 I N 4.764 125.219 120.570 -0.192 0.000 2.315 123 I HA 0.222 4.392 4.170 0.001 0.000 0.291 123 I C -0.811 175.196 176.117 -0.184 0.000 1.006 123 I CA -0.235 60.849 61.300 -0.360 0.000 1.265 123 I CB 1.179 38.718 38.000 -0.768 0.000 1.387 123 I HN 0.477 nan 8.210 nan 0.000 0.475 124 F N 7.490 127.314 119.950 -0.210 0.000 2.388 124 F HA 0.468 4.995 4.527 0.001 0.000 0.358 124 F C -0.244 175.516 175.800 -0.066 0.000 1.122 124 F CA -0.561 57.375 58.000 -0.107 0.000 1.056 124 F CB 1.031 39.993 39.000 -0.063 0.000 1.155 124 F HN 0.042 nan 8.300 nan 0.000 0.461 125 V N 7.536 127.261 119.914 -0.316 0.000 2.465 125 V HA 0.366 4.487 4.120 0.001 0.000 0.279 125 V C 0.152 176.222 176.094 -0.040 0.000 1.045 125 V CA -0.574 61.667 62.300 -0.099 0.000 0.938 125 V CB 1.300 33.033 31.823 -0.150 0.000 0.986 125 V HN 0.541 nan 8.190 nan 0.000 0.467 126 I N 3.206 123.879 120.570 0.171 0.000 2.466 126 I HA 0.329 4.500 4.170 0.001 0.000 0.289 126 I C -0.555 175.697 176.117 0.224 0.000 1.026 126 I CA -0.600 60.824 61.300 0.206 0.000 1.078 126 I CB 2.084 40.231 38.000 0.245 0.000 1.249 126 I HN 0.509 nan 8.210 nan 0.000 0.429 127 D N 4.267 124.792 120.400 0.208 0.000 2.344 127 D HA 0.027 4.668 4.640 0.001 0.000 0.253 127 D C 1.241 177.675 176.300 0.224 0.000 1.255 127 D CA 0.098 54.221 54.000 0.205 0.000 0.894 127 D CB 1.079 41.979 40.800 0.167 0.000 1.067 127 D HN 0.588 nan 8.370 nan 0.000 0.492 128 S N 2.719 118.537 115.700 0.197 0.000 2.555 128 S HA -0.117 4.354 4.470 0.001 0.000 0.230 128 S C 1.011 175.727 174.600 0.194 0.000 0.978 128 S CA 0.527 58.850 58.200 0.205 0.000 0.934 128 S CB -0.065 63.215 63.200 0.135 0.000 0.766 128 S HN 0.585 nan 8.310 nan 0.000 0.533 129 Q N 0.595 120.482 119.800 0.146 0.000 2.189 129 Q HA 0.375 4.716 4.340 0.001 0.000 0.221 129 Q C -0.865 175.189 176.000 0.090 0.000 0.848 129 Q CA -0.185 55.679 55.803 0.101 0.000 1.007 129 Q CB 0.424 29.202 28.738 0.067 0.000 1.116 129 Q HN 0.450 nan 8.270 nan 0.000 0.481 130 D N -0.204 120.269 120.400 0.121 0.000 2.570 130 D HA 0.052 4.692 4.640 0.001 0.000 0.244 130 D C -1.420 174.912 176.300 0.053 0.000 1.178 130 D CA -0.625 53.422 54.000 0.079 0.000 0.881 130 D CB 1.655 42.511 40.800 0.093 0.000 1.453 130 D HN -0.071 nan 8.370 nan 0.000 0.447 131 D N 0.661 121.046 120.400 -0.026 0.000 2.455 131 D HA 0.058 4.699 4.640 0.001 0.000 0.241 131 D C -0.646 175.633 176.300 -0.037 0.000 1.138 131 D CA 0.476 54.386 54.000 -0.151 0.000 0.877 131 D CB 0.334 41.070 40.800 -0.106 0.000 1.187 131 D HN 0.365 nan 8.370 nan 0.000 0.451 135 A N 1.916 124.862 122.820 0.209 0.000 1.908 135 A HA -0.085 4.236 4.320 0.001 0.000 0.218 135 A C 2.072 179.788 177.584 0.220 0.000 1.181 135 A CA 1.377 53.598 52.037 0.306 0.000 0.627 135 A CB -0.667 18.548 19.000 0.358 0.000 0.818 135 A HN 0.281 nan 8.150 nan 0.000 0.445 136 L N -0.916 120.405 121.223 0.164 0.000 2.083 136 L HA -0.193 4.147 4.340 0.001 0.000 0.209 136 L C 3.090 179.954 176.870 -0.009 0.000 1.083 136 L CA 1.026 55.901 54.840 0.058 0.000 0.752 136 L CB -0.577 41.543 42.059 0.101 0.000 0.899 136 L HN 0.455 nan 8.230 nan 0.000 0.433 137 A N 0.096 122.932 122.820 0.027 0.000 1.898 137 A HA -0.175 4.146 4.320 0.001 0.000 0.216 137 A C 2.382 179.967 177.584 0.001 0.000 1.181 137 A CA 1.334 53.379 52.037 0.012 0.000 0.620 137 A CB -0.390 18.624 19.000 0.023 0.000 0.819 137 A HN 0.323 nan 8.150 nan 0.000 0.442 138 R N -1.180 119.325 120.500 0.009 0.000 2.153 138 R HA 0.022 4.362 4.340 0.001 0.000 0.218 138 R C 2.046 178.180 176.300 -0.277 0.000 1.072 138 R CA 1.002 57.099 56.100 -0.004 0.000 0.990 138 R CB -0.404 30.007 30.300 0.185 0.000 0.889 138 R HN 0.523 nan 8.270 nan 0.000 0.452 139 L N 0.168 121.021 121.223 -0.616 0.000 2.046 139 L HA -0.171 4.170 4.340 0.001 0.000 0.208 139 L C 2.212 178.739 176.870 -0.572 0.000 1.077 139 L CA 1.993 56.138 54.840 -1.159 0.000 0.747 139 L CB -0.585 40.897 42.059 -0.961 0.000 0.896 139 L HN 0.114 nan 8.230 nan 0.000 0.432 140 H N -0.599 118.235 119.070 -0.393 0.000 2.321 140 H HA -0.126 4.431 4.556 0.001 0.000 0.300 140 H C 2.027 177.193 175.328 -0.270 0.000 1.087 140 H CA 2.435 58.302 56.048 -0.300 0.000 1.319 140 H CB -0.195 29.446 29.762 -0.201 0.000 1.379 140 H HN 0.394 nan 8.280 nan 0.000 0.501 141 L N -0.770 120.319 121.223 -0.224 0.000 2.093 141 L HA -0.143 4.198 4.340 0.001 0.000 0.208 141 L C 2.445 179.158 176.870 -0.262 0.000 1.085 141 L CA 1.546 56.255 54.840 -0.219 0.000 0.755 141 L CB -0.539 41.466 42.059 -0.091 0.000 0.904 141 L HN 0.350 nan 8.230 nan 0.000 0.435 142 T N -0.464 113.930 114.554 -0.266 0.000 2.701 142 T HA -0.145 4.206 4.350 0.001 0.000 0.263 142 T C 2.034 176.528 174.700 -0.344 0.000 1.040 142 T CA 1.282 63.250 62.100 -0.220 0.000 1.147 142 T CB -0.190 68.606 68.868 -0.120 0.000 0.865 142 T HN 0.028 nan 8.240 nan 0.000 0.426 143 V N 2.259 121.876 119.914 -0.495 0.000 2.343 143 V HA -0.199 3.922 4.120 0.001 0.000 0.247 143 V C 3.011 178.722 176.094 -0.638 0.000 1.051 143 V CA 2.269 64.110 62.300 -0.765 0.000 1.036 143 V CB -1.244 29.986 31.823 -0.988 0.000 0.654 143 V HN 0.754 nan 8.190 nan 0.000 0.451 144 T N -1.812 112.414 114.554 -0.547 0.000 2.857 144 T HA -0.149 4.202 4.350 0.001 0.000 0.266 144 T C 2.017 176.589 174.700 -0.213 0.000 1.048 144 T CA 0.710 62.582 62.100 -0.380 0.000 1.139 144 T CB -0.272 68.318 68.868 -0.463 0.000 0.874 144 T HN 0.275 nan 8.240 nan 0.000 0.455 145 R N 1.707 122.066 120.500 -0.236 0.000 2.075 145 R HA 0.211 4.551 4.340 0.001 0.000 0.232 145 R C 2.926 179.090 176.300 -0.225 0.000 1.126 145 R CA 1.473 57.491 56.100 -0.136 0.000 0.963 145 R CB -1.329 28.932 30.300 -0.065 0.000 0.858 145 R HN 0.576 nan 8.270 nan 0.000 0.435 146 A N 0.315 122.792 122.820 -0.572 0.000 1.898 146 A HA -0.203 4.118 4.320 0.001 0.000 0.216 146 A C 2.090 179.534 177.584 -0.233 0.000 1.181 146 A CA 1.149 52.605 52.037 -0.969 0.000 0.620 146 A CB -0.826 17.511 19.000 -1.106 0.000 0.819 146 A HN 0.369 nan 8.150 nan 0.000 0.442 147 Y N 0.960 121.183 120.300 -0.129 0.000 2.207 147 Y HA -0.226 4.325 4.550 0.001 0.000 0.287 147 Y C 2.163 178.042 175.900 -0.035 0.000 1.156 147 Y CA 2.181 60.283 58.100 0.004 0.000 1.182 147 Y CB -0.217 38.205 38.460 -0.063 0.000 0.979 147 Y HN 0.310 nan 8.280 nan 0.000 0.521 148 K N -1.089 119.295 120.400 -0.027 0.000 2.147 148 K HA -0.130 4.190 4.320 0.001 0.000 0.205 148 K C 1.844 178.402 176.600 -0.069 0.000 1.049 148 K CA 1.534 57.792 56.287 -0.048 0.000 0.936 148 K CB -0.140 32.362 32.500 0.005 0.000 0.722 148 K HN 0.215 nan 8.250 nan 0.000 0.446 149 V N 0.416 120.308 119.914 -0.037 0.000 2.685 149 V HA -0.013 4.108 4.120 0.001 0.000 0.244 149 V C 0.366 176.433 176.094 -0.046 0.000 1.054 149 V CA 0.529 62.837 62.300 0.013 0.000 1.076 149 V CB -0.104 31.817 31.823 0.162 0.000 0.725 149 V HN 0.294 nan 8.190 nan 0.000 0.467 150 N N 0.046 118.688 118.700 -0.098 0.000 2.558 150 N HA 0.122 4.863 4.740 0.001 0.000 0.285 150 N C 0.635 176.016 175.510 -0.214 0.000 1.112 150 N CA 0.505 53.481 53.050 -0.123 0.000 0.857 150 N CB 1.952 40.406 38.487 -0.055 0.000 1.376 150 N HN 0.235 nan 8.380 nan 0.000 0.526 151 T N -1.240 113.121 114.554 -0.322 0.000 3.118 151 T HA 0.051 4.402 4.350 0.001 0.000 0.260 151 T C 0.442 175.092 174.700 -0.082 0.000 1.139 151 T CA 0.659 62.508 62.100 -0.418 0.000 1.085 151 T CB 0.096 68.640 68.868 -0.539 0.000 0.934 151 T HN 0.246 nan 8.240 nan 0.000 0.518 152 D N 0.983 121.328 120.400 -0.093 0.000 2.340 152 D HA 0.233 4.873 4.640 0.001 0.000 0.220 152 D C 0.609 176.837 176.300 -0.120 0.000 1.039 152 D CA -0.028 53.934 54.000 -0.062 0.000 0.866 152 D CB 0.013 40.779 40.800 -0.057 0.000 0.913 152 D HN 0.506 nan 8.370 nan 0.000 0.523 153 I N 1.682 122.122 120.570 -0.217 0.000 2.683 153 I HA -0.067 4.104 4.170 0.001 0.000 0.286 153 I C 0.542 176.262 176.117 -0.661 0.000 1.175 153 I CA 0.229 61.256 61.300 -0.455 0.000 1.429 153 I CB 0.192 37.791 38.000 -0.667 0.000 1.371 153 I HN -0.281 nan 8.210 nan 0.000 0.569 154 N N 6.689 125.101 118.700 -0.480 0.000 2.408 154 N HA 0.289 5.030 4.740 0.001 0.000 0.257 154 N C -1.204 174.018 175.510 -0.479 0.000 1.064 154 N CA -0.442 52.403 53.050 -0.342 0.000 0.952 154 N CB 0.638 39.042 38.487 -0.138 0.000 1.093 154 N HN 0.326 nan 8.380 nan 0.000 0.490 155 F N 2.066 121.974 119.950 -0.070 0.000 2.391 155 F HA 0.242 4.769 4.527 0.001 0.000 0.359 155 F C 0.572 176.281 175.800 -0.152 0.000 1.122 155 F CA -0.688 57.229 58.000 -0.138 0.000 1.120 155 F CB 0.841 39.725 39.000 -0.194 0.000 1.142 155 F HN 0.219 nan 8.300 nan 0.000 0.483 156 E N 3.516 123.736 120.200 0.033 0.000 2.187 156 E HA 0.444 4.795 4.350 0.001 0.000 0.268 156 E C -1.017 175.633 176.600 0.084 0.000 0.896 156 E CA -0.750 55.715 56.400 0.109 0.000 0.766 156 E CB 2.751 32.483 29.700 0.052 0.000 1.142 156 E HN 0.230 nan 8.360 nan 0.000 0.408 157 V N 3.828 123.836 119.914 0.157 0.000 2.334 157 V HA 0.264 4.385 4.120 0.001 0.000 0.281 157 V C -0.691 175.746 176.094 0.570 0.000 1.016 157 V CA -0.714 61.702 62.300 0.194 0.000 0.832 157 V CB 0.274 32.017 31.823 -0.134 0.000 0.999 157 V HN 0.475 nan 8.190 nan 0.000 0.439 158 F N 5.094 125.139 119.950 0.158 0.000 2.375 158 F HA 0.492 5.019 4.527 0.001 0.000 0.362 158 F C 0.553 176.474 175.800 0.202 0.000 1.129 158 F CA -1.512 56.588 58.000 0.166 0.000 1.154 158 F CB 0.906 39.924 39.000 0.031 0.000 1.205 158 F HN 0.309 nan 8.300 nan 0.000 0.513 159 I N 4.905 125.686 120.570 0.352 0.000 2.278 159 I HA 0.055 4.226 4.170 0.001 0.000 0.296 159 I C 0.204 176.476 176.117 0.259 0.000 1.121 159 I CA -0.155 61.296 61.300 0.252 0.000 1.267 159 I CB -0.117 37.986 38.000 0.173 0.000 1.447 159 I HN 0.483 nan 8.210 nan 0.000 0.509 160 H N 6.465 125.633 119.070 0.163 0.000 2.495 160 H HA 0.295 4.851 4.556 0.001 0.000 0.350 160 H C 0.163 175.566 175.328 0.125 0.000 1.202 160 H CA -0.524 55.610 56.048 0.143 0.000 1.322 160 H CB 0.832 30.698 29.762 0.174 0.000 1.544 160 H HN 0.368 nan 8.280 nan 0.000 0.565 161 K N 0.614 120.736 120.400 -0.463 0.000 3.192 161 K HA -0.171 4.149 4.320 0.001 0.000 0.278 161 K C 0.932 177.497 176.600 -0.058 0.000 1.164 161 K CA 0.676 56.820 56.287 -0.239 0.000 0.816 161 K CB -2.182 30.275 32.500 -0.072 0.000 1.256 161 K HN 0.396 nan 8.250 nan 0.000 0.497 162 V N -1.367 118.527 119.914 -0.033 0.000 3.078 162 V HA -0.206 3.915 4.120 0.001 0.000 0.265 162 V C 2.069 178.170 176.094 0.011 0.000 1.122 162 V CA 1.810 64.118 62.300 0.014 0.000 1.141 162 V CB -0.353 31.488 31.823 0.030 0.000 0.735 162 V HN 0.392 nan 8.190 nan 0.000 0.498 163 D N 2.239 122.643 120.400 0.006 0.000 2.265 163 D HA -0.122 4.519 4.640 0.001 0.000 0.208 163 D C 1.707 177.997 176.300 -0.015 0.000 0.977 163 D CA 1.518 55.523 54.000 0.008 0.000 0.871 163 D CB -0.301 40.514 40.800 0.025 0.000 0.925 163 D HN 0.612 nan 8.370 nan 0.000 0.485 164 G N 0.394 109.187 108.800 -0.012 0.000 3.591 164 G HA2 0.429 4.389 3.960 0.001 0.000 0.282 164 G HA3 0.429 4.389 3.960 0.001 0.000 0.282 164 G C 0.183 175.086 174.900 0.004 0.000 1.238 164 G CA -0.395 44.698 45.100 -0.013 0.000 0.993 164 G HN 0.157 nan 8.290 nan 0.000 0.542 165 L N 0.689 121.918 121.223 0.010 0.000 2.388 165 L HA 0.421 4.762 4.340 0.001 0.000 0.264 165 L C 0.244 177.121 176.870 0.012 0.000 0.998 165 L CA -1.089 53.762 54.840 0.018 0.000 0.817 165 L CB 2.331 44.409 42.059 0.031 0.000 1.338 165 L HN 0.116 nan 8.230 nan 0.000 0.414 166 S N -1.082 114.625 115.700 0.012 0.000 2.560 166 S HA 0.046 4.517 4.470 0.001 0.000 0.284 166 S C 0.231 174.837 174.600 0.010 0.000 1.327 166 S CA -0.694 57.511 58.200 0.008 0.000 1.055 166 S CB 0.611 63.815 63.200 0.007 0.000 0.868 166 S HN 0.545 nan 8.310 nan 0.000 0.506 167 D N 1.826 122.230 120.400 0.007 0.000 2.489 167 D HA 0.171 4.812 4.640 0.001 0.000 0.264 167 D C 1.234 177.537 176.300 0.004 0.000 1.294 167 D CA 1.213 55.217 54.000 0.007 0.000 0.938 167 D CB -0.814 39.989 40.800 0.006 0.000 0.985 167 D HN 0.885 nan 8.370 nan 0.000 0.492 168 D N -2.952 117.451 120.400 0.005 0.000 2.135 168 D HA -0.018 4.622 4.640 0.001 0.000 0.318 168 D C 1.720 178.024 176.300 0.006 0.000 1.109 168 D CA 0.325 54.326 54.000 0.002 0.000 0.952 168 D CB -0.990 39.811 40.800 0.002 0.000 1.816 168 D HN 0.404 nan 8.370 nan 0.000 0.528 169 H N 0.902 119.980 119.070 0.013 0.000 2.489 169 H HA -0.001 4.555 4.556 0.001 0.000 0.295 169 H C 2.232 177.577 175.328 0.027 0.000 1.082 169 H CA 1.922 57.984 56.048 0.023 0.000 1.295 169 H CB -0.683 29.095 29.762 0.027 0.000 1.380 169 H HN 0.474 nan 8.280 nan 0.000 0.548 170 K N -0.253 120.158 120.400 0.019 0.000 2.001 170 K HA 0.014 4.334 4.320 0.001 0.000 0.208 170 K C 2.275 178.875 176.600 0.000 0.000 1.048 170 K CA 1.330 57.627 56.287 0.016 0.000 0.932 170 K CB -0.109 32.399 32.500 0.013 0.000 0.715 170 K HN 0.514 nan 8.250 nan 0.000 0.437 171 I N 1.272 121.837 120.570 -0.008 0.000 2.151 171 I HA -0.291 3.879 4.170 0.001 0.000 0.243 171 I C 2.607 178.707 176.117 -0.029 0.000 1.080 171 I CA 1.304 62.588 61.300 -0.026 0.000 1.339 171 I CB -0.246 37.739 38.000 -0.024 0.000 1.039 171 I HN 0.209 nan 8.210 nan 0.000 0.409 172 E N 0.930 121.126 120.200 -0.008 0.000 2.072 172 E HA -0.166 4.184 4.350 0.001 0.000 0.191 172 E C 2.080 178.689 176.600 0.015 0.000 0.985 172 E CA 1.960 58.362 56.400 0.003 0.000 0.801 172 E CB -0.335 29.376 29.700 0.018 0.000 0.750 172 E HN 0.317 nan 8.360 nan 0.000 0.452 173 T N 0.488 115.060 114.554 0.031 0.000 2.708 173 T HA -0.194 4.157 4.350 0.001 0.000 0.266 173 T C 1.795 176.458 174.700 -0.062 0.000 1.037 173 T CA 1.558 63.684 62.100 0.042 0.000 1.146 173 T CB -0.281 68.628 68.868 0.069 0.000 0.865 173 T HN 0.329 nan 8.240 nan 0.000 0.435 174 Q N 0.667 120.426 119.800 -0.070 0.000 2.079 174 Q HA -0.092 4.249 4.340 0.001 0.000 0.200 174 Q C 2.525 178.414 176.000 -0.185 0.000 0.974 174 Q CA 1.082 56.807 55.803 -0.130 0.000 0.840 174 Q CB -0.056 28.623 28.738 -0.098 0.000 0.898 174 Q HN 0.287 nan 8.270 nan 0.000 0.430 175 R N 0.279 120.705 120.500 -0.124 0.000 2.096 175 R HA -0.176 4.165 4.340 0.001 0.000 0.235 175 R C 1.574 177.832 176.300 -0.070 0.000 1.127 175 R CA 1.908 57.944 56.100 -0.108 0.000 0.968 175 R CB -0.293 29.965 30.300 -0.070 0.000 0.861 175 R HN 0.361 nan 8.270 nan 0.000 0.440 176 D N 0.139 120.511 120.400 -0.046 0.000 2.097 176 D HA -0.098 4.543 4.640 0.001 0.000 0.197 176 D C 2.036 178.302 176.300 -0.057 0.000 0.984 176 D CA 1.251 55.249 54.000 -0.003 0.000 0.826 176 D CB -0.042 40.816 40.800 0.098 0.000 0.973 176 D HN 0.265 nan 8.370 nan 0.000 0.460 177 I N -0.470 120.001 120.570 -0.165 0.000 2.226 177 I HA -0.236 3.935 4.170 0.001 0.000 0.245 177 I C 2.295 178.245 176.117 -0.278 0.000 1.100 177 I CA 1.252 62.417 61.300 -0.224 0.000 1.374 177 I CB -0.401 37.428 38.000 -0.284 0.000 1.057 177 I HN 0.190 nan 8.210 nan 0.000 0.413 178 H N 0.722 119.408 119.070 -0.639 0.000 2.319 178 H HA -0.269 4.287 4.556 0.001 0.000 0.299 178 H C 2.238 177.362 175.328 -0.340 0.000 1.092 178 H CA 2.290 57.797 56.048 -0.901 0.000 1.302 178 H CB -0.014 29.238 29.762 -0.852 0.000 1.373 178 H HN 0.206 nan 8.280 nan 0.000 0.497 179 Q N 0.444 120.135 119.800 -0.181 0.000 1.993 179 Q HA -0.119 4.221 4.340 0.001 0.000 0.202 179 Q C 2.511 178.432 176.000 -0.131 0.000 0.984 179 Q CA 2.024 57.754 55.803 -0.122 0.000 0.837 179 Q CB -0.086 28.633 28.738 -0.031 0.000 0.902 179 Q HN 0.477 nan 8.270 nan 0.000 0.423 180 R N -0.420 120.027 120.500 -0.088 0.000 2.073 180 R HA -0.100 4.241 4.340 0.001 0.000 0.234 180 R C 2.330 178.582 176.300 -0.080 0.000 1.134 180 R CA 1.242 57.304 56.100 -0.062 0.000 0.952 180 R CB -0.633 29.663 30.300 -0.008 0.000 0.850 180 R HN 0.358 nan 8.270 nan 0.000 0.433 181 A N 1.639 124.416 122.820 -0.071 0.000 1.865 181 A HA -0.201 4.119 4.320 0.001 0.000 0.217 181 A C 1.822 179.362 177.584 -0.073 0.000 1.191 181 A CA 1.668 53.684 52.037 -0.035 0.000 0.623 181 A CB -0.555 18.505 19.000 0.100 0.000 0.826 181 A HN 0.276 nan 8.150 nan 0.000 0.444 182 N N 0.098 118.716 118.700 -0.137 0.000 2.309 182 N HA -0.112 4.629 4.740 0.001 0.000 0.182 182 N C 0.950 176.390 175.510 -0.115 0.000 1.018 182 N CA 1.323 54.283 53.050 -0.150 0.000 0.876 182 N CB -0.336 37.996 38.487 -0.259 0.000 0.972 182 N HN 0.434 nan 8.380 nan 0.000 0.434 183 D N 1.068 121.400 120.400 -0.113 0.000 2.149 183 D HA -0.090 4.550 4.640 0.001 0.000 0.201 183 D C 1.205 177.442 176.300 -0.106 0.000 0.972 183 D CA 0.816 54.760 54.000 -0.094 0.000 0.835 183 D CB -0.151 40.599 40.800 -0.083 0.000 0.966 183 D HN 0.170 nan 8.370 nan 0.000 0.476 184 D N 0.387 120.706 120.400 -0.135 0.000 2.117 184 D HA -0.080 4.561 4.640 0.001 0.000 0.197 184 D C 2.377 178.603 176.300 -0.124 0.000 0.987 184 D CA 0.313 54.172 54.000 -0.236 0.000 0.829 184 D CB -0.234 40.333 40.800 -0.388 0.000 0.961 184 D HN 0.223 nan 8.370 nan 0.000 0.460 185 L N 0.616 121.824 121.223 -0.025 0.000 2.042 185 L HA -0.181 4.159 4.340 0.001 0.000 0.210 185 L C 2.507 179.355 176.870 -0.036 0.000 1.076 185 L CA 1.185 56.026 54.840 0.001 0.000 0.749 185 L CB -0.396 41.610 42.059 -0.088 0.000 0.893 185 L HN -0.006 nan 8.230 nan 0.000 0.432 186 A N -0.326 122.461 122.820 -0.055 0.000 1.898 186 A HA -0.205 4.116 4.320 0.001 0.000 0.216 186 A C 1.844 179.402 177.584 -0.043 0.000 1.181 186 A CA 1.670 53.677 52.037 -0.049 0.000 0.620 186 A CB -0.485 18.485 19.000 -0.050 0.000 0.819 186 A HN 0.352 nan 8.150 nan 0.000 0.442 187 D N 0.065 120.431 120.400 -0.056 0.000 2.311 187 D HA -0.029 4.611 4.640 0.001 0.000 0.212 187 D C 1.579 177.857 176.300 -0.037 0.000 0.972 187 D CA 1.281 55.247 54.000 -0.056 0.000 0.887 187 D CB -0.089 40.659 40.800 -0.086 0.000 0.915 187 D HN 0.477 nan 8.370 nan 0.000 0.497 188 A N -0.641 122.169 122.820 -0.017 0.000 2.390 188 A HA 0.481 4.801 4.320 0.001 0.000 0.232 188 A C 1.636 179.216 177.584 -0.007 0.000 1.233 188 A CA 0.670 52.713 52.037 0.011 0.000 0.907 188 A CB 0.261 19.314 19.000 0.087 0.000 0.967 188 A HN 0.151 nan 8.150 nan 0.000 0.512 189 G N -0.547 108.241 108.800 -0.021 0.000 2.176 189 G HA2 -0.210 3.750 3.960 0.001 0.000 0.252 189 G HA3 -0.210 3.750 3.960 0.001 0.000 0.252 189 G C 0.244 175.119 174.900 -0.042 0.000 1.024 189 G CA 0.496 45.581 45.100 -0.024 0.000 0.755 189 G HN 0.604 nan 8.290 nan 0.000 0.507 190 L N 0.674 121.855 121.223 -0.070 0.000 3.209 190 L HA 0.236 4.577 4.340 0.001 0.000 0.279 190 L C 1.954 178.724 176.870 -0.167 0.000 1.301 190 L CA 0.031 54.785 54.840 -0.143 0.000 1.004 190 L CB 0.170 42.107 42.059 -0.203 0.000 1.402 190 L HN 0.366 nan 8.230 nan 0.000 0.577 191 E N 1.146 121.285 120.200 -0.101 0.000 2.265 191 E HA -0.226 4.124 4.350 0.001 0.000 0.196 191 E C 1.480 178.031 176.600 -0.082 0.000 0.996 191 E CA 0.820 57.171 56.400 -0.082 0.000 0.832 191 E CB -0.126 29.546 29.700 -0.046 0.000 0.756 191 E HN 0.464 nan 8.360 nan 0.000 0.491 192 K N 1.908 122.251 120.400 -0.095 0.000 2.280 192 K HA -0.052 4.269 4.320 0.001 0.000 0.202 192 K C 1.260 177.798 176.600 -0.105 0.000 1.047 192 K CA 0.337 56.584 56.287 -0.066 0.000 0.942 192 K CB -0.749 31.734 32.500 -0.027 0.000 0.739 192 K HN 0.222 nan 8.250 nan 0.000 0.457 193 I N 3.309 123.711 120.570 -0.280 0.000 2.662 193 I HA -0.091 4.079 4.170 0.001 0.000 0.285 193 I C 0.327 176.402 176.117 -0.070 0.000 1.161 193 I CA -0.072 61.030 61.300 -0.330 0.000 1.415 193 I CB -0.068 37.569 38.000 -0.605 0.000 1.385 193 I HN 0.183 nan 8.210 nan 0.000 0.552 194 H N 7.597 126.661 119.070 -0.011 0.000 2.489 194 H HA 0.571 5.128 4.556 0.001 0.000 0.322 194 H C -1.148 174.209 175.328 0.048 0.000 1.091 194 H CA -0.359 55.705 56.048 0.027 0.000 1.291 194 H CB 0.875 30.672 29.762 0.058 0.000 1.436 194 H HN 0.419 nan 8.280 nan 0.000 0.480 195 L N 4.350 125.213 121.223 -0.601 0.000 2.356 195 L HA 0.399 4.739 4.340 0.001 0.000 0.277 195 L C -0.324 176.046 176.870 -0.834 0.000 0.996 195 L CA -0.697 53.774 54.840 -0.615 0.000 0.822 195 L CB 1.942 43.691 42.059 -0.516 0.000 1.256 195 L HN 0.592 nan 8.230 nan 0.000 0.413 196 S N 2.124 117.426 115.700 -0.663 0.000 2.565 196 S HA 0.727 5.198 4.470 0.001 0.000 0.290 196 S C -0.747 173.496 174.600 -0.595 0.000 1.150 196 S CA -0.426 57.514 58.200 -0.434 0.000 1.058 196 S CB 1.152 64.256 63.200 -0.159 0.000 1.032 196 S HN 0.227 nan 8.310 nan 0.000 0.510 197 F N 1.306 121.076 119.950 -0.301 0.000 2.546 197 F HA 0.631 5.159 4.527 0.001 0.000 0.320 197 F C -0.712 174.806 175.800 -0.470 0.000 1.076 197 F CA -0.747 57.146 58.000 -0.178 0.000 0.928 197 F CB 1.326 40.295 39.000 -0.052 0.000 1.189 197 F HN 0.459 nan 8.300 nan 0.000 0.465 198 Y N 1.707 122.115 120.300 0.180 0.000 2.534 198 Y HA 0.589 5.140 4.550 0.001 0.000 0.345 198 Y C -0.890 175.003 175.900 -0.011 0.000 1.031 198 Y CA -1.196 56.904 58.100 -0.000 0.000 1.022 198 Y CB 1.642 39.953 38.460 -0.247 0.000 1.292 198 Y HN 0.291 nan 8.280 nan 0.000 0.459 199 L N 3.551 124.838 121.223 0.107 0.000 2.265 199 L HA 0.661 5.002 4.340 0.001 0.000 0.289 199 L C -0.159 176.729 176.870 0.030 0.000 1.033 199 L CA -0.409 54.474 54.840 0.070 0.000 0.814 199 L CB 1.111 43.197 42.059 0.045 0.000 1.203 199 L HN 0.836 nan 8.230 nan 0.000 0.423 200 T N -0.550 114.036 114.554 0.052 0.000 2.906 200 T HA 0.703 5.053 4.350 0.001 0.000 0.295 200 T C -0.585 174.163 174.700 0.081 0.000 1.075 200 T CA -0.856 61.277 62.100 0.055 0.000 1.005 200 T CB 2.226 71.095 68.868 0.002 0.000 1.136 200 T HN 0.398 nan 8.240 nan 0.000 0.498 201 S N 0.230 115.975 115.700 0.075 0.000 2.543 201 S HA 0.373 4.844 4.470 0.001 0.000 0.273 201 S C 0.678 175.340 174.600 0.104 0.000 1.152 201 S CA -0.855 57.341 58.200 -0.005 0.000 0.910 201 S CB 0.872 64.107 63.200 0.058 0.000 1.105 201 S HN 0.988 nan 8.310 nan 0.000 0.465 202 I N 1.392 121.999 120.570 0.061 0.000 3.291 202 I HA 0.189 4.359 4.170 0.001 0.000 0.279 202 I C 0.559 176.594 176.117 -0.136 0.000 1.294 202 I CA 0.676 61.962 61.300 -0.024 0.000 1.428 202 I CB -0.346 37.583 38.000 -0.118 0.000 1.070 202 I HN 0.622 nan 8.210 nan 0.000 0.478 203 Y N 2.564 122.915 120.300 0.084 0.000 2.462 203 Y HA 0.163 4.714 4.550 0.001 0.000 0.293 203 Y C 0.046 176.005 175.900 0.098 0.000 1.195 203 Y CA -0.494 57.655 58.100 0.082 0.000 1.276 203 Y CB -0.169 38.317 38.460 0.044 0.000 1.082 203 Y HN 0.545 nan 8.280 nan 0.000 0.514 204 D N -4.596 115.938 120.400 0.224 0.000 2.713 204 D HA 0.008 4.649 4.640 0.001 0.000 0.306 204 D C 0.332 176.810 176.300 0.298 0.000 1.299 204 D CA -0.768 53.361 54.000 0.214 0.000 0.823 204 D CB -0.022 40.881 40.800 0.171 0.000 1.353 204 D HN 0.023 nan 8.370 nan 0.000 0.447 205 H N -0.576 118.578 119.070 0.140 0.000 2.518 205 H HA -0.106 4.451 4.556 0.001 0.000 0.289 205 H C 1.446 176.894 175.328 0.201 0.000 1.051 205 H CA 1.343 57.493 56.048 0.170 0.000 1.280 205 H CB 0.440 30.232 29.762 0.050 0.000 1.380 205 H HN 0.420 nan 8.280 nan 0.000 0.566 206 S N 0.462 116.244 115.700 0.136 0.000 2.387 206 S HA -0.194 4.277 4.470 0.001 0.000 0.230 206 S C 2.086 176.674 174.600 -0.020 0.000 1.035 206 S CA 1.304 59.513 58.200 0.014 0.000 1.014 206 S CB -0.521 62.698 63.200 0.032 0.000 0.836 206 S HN 0.405 nan 8.310 nan 0.000 0.466 207 I N 0.735 121.337 120.570 0.052 0.000 2.353 207 I HA 0.092 4.263 4.170 0.001 0.000 0.248 207 I C 1.757 177.827 176.117 -0.078 0.000 1.119 207 I CA 0.745 62.019 61.300 -0.044 0.000 1.417 207 I CB -0.551 37.430 38.000 -0.032 0.000 1.078 207 I HN 0.243 nan 8.210 nan 0.000 0.421 208 F N 0.964 120.918 119.950 0.006 0.000 2.163 208 F HA -0.088 4.440 4.527 0.001 0.000 0.297 208 F C 2.426 178.175 175.800 -0.084 0.000 1.094 208 F CA 1.395 59.402 58.000 0.012 0.000 1.290 208 F CB -0.705 38.388 39.000 0.155 0.000 1.017 208 F HN 0.085 nan 8.300 nan 0.000 0.483 209 E N 0.363 120.497 120.200 -0.109 0.000 2.085 209 E HA -0.221 4.130 4.350 0.001 0.000 0.194 209 E C 2.413 178.963 176.600 -0.083 0.000 0.994 209 E CA 1.144 57.428 56.400 -0.194 0.000 0.801 209 E CB -0.394 29.123 29.700 -0.305 0.000 0.743 209 E HN 0.396 nan 8.360 nan 0.000 0.453 210 A N 0.919 123.642 122.820 -0.162 0.000 1.873 210 A HA -0.147 4.174 4.320 0.001 0.000 0.215 210 A C 1.961 179.370 177.584 -0.291 0.000 1.186 210 A CA 0.936 52.738 52.037 -0.392 0.000 0.616 210 A CB -0.798 17.678 19.000 -0.874 0.000 0.823 210 A HN 0.226 nan 8.150 nan 0.000 0.442 211 F N 0.449 120.308 119.950 -0.151 0.000 2.216 211 F HA -0.159 4.369 4.527 0.001 0.000 0.300 211 F C 2.903 178.686 175.800 -0.027 0.000 1.085 211 F CA 1.598 59.591 58.000 -0.012 0.000 1.326 211 F CB 0.004 38.961 39.000 -0.072 0.000 1.027 211 F HN 0.284 nan 8.300 nan 0.000 0.497 212 S N 0.004 115.803 115.700 0.164 0.000 2.356 212 S HA -0.216 4.255 4.470 0.001 0.000 0.223 212 S C 2.059 176.737 174.600 0.129 0.000 1.032 212 S CA 1.515 59.803 58.200 0.147 0.000 1.005 212 S CB -0.234 63.024 63.200 0.097 0.000 0.867 212 S HN 0.379 nan 8.310 nan 0.000 0.449 213 K N 0.298 120.744 120.400 0.076 0.000 2.148 213 K HA 0.006 4.326 4.320 0.001 0.000 0.204 213 K C 2.007 178.655 176.600 0.080 0.000 1.050 213 K CA 1.191 57.547 56.287 0.115 0.000 0.942 213 K CB -0.232 32.387 32.500 0.198 0.000 0.724 213 K HN 0.255 nan 8.250 nan 0.000 0.446 214 V N 0.856 120.744 119.914 -0.043 0.000 2.307 214 V HA -0.200 3.920 4.120 0.001 0.000 0.245 214 V C 2.218 178.258 176.094 -0.091 0.000 1.045 214 V CA 1.405 63.637 62.300 -0.114 0.000 1.024 214 V CB -0.204 31.408 31.823 -0.351 0.000 0.651 214 V HN 0.058 nan 8.190 nan 0.000 0.449 215 V N -0.472 119.402 119.914 -0.067 0.000 2.343 215 V HA -0.321 3.800 4.120 0.001 0.000 0.247 215 V C 2.436 178.562 176.094 0.054 0.000 1.051 215 V CA 1.952 64.170 62.300 -0.136 0.000 1.036 215 V CB -0.791 31.023 31.823 -0.015 0.000 0.654 215 V HN 0.566 nan 8.190 nan 0.000 0.451 216 Q N 0.050 119.972 119.800 0.203 0.000 2.112 216 Q HA -0.252 4.088 4.340 0.001 0.000 0.206 216 Q C 2.206 178.270 176.000 0.107 0.000 0.987 216 Q CA 1.706 57.646 55.803 0.228 0.000 0.858 216 Q CB -0.246 28.653 28.738 0.268 0.000 0.905 216 Q HN 0.606 nan 8.270 nan 0.000 0.420 217 K N 0.160 120.612 120.400 0.088 0.000 2.515 217 K HA -0.062 4.259 4.320 0.001 0.000 0.196 217 K C 1.333 177.968 176.600 0.059 0.000 1.038 217 K CA 0.591 56.919 56.287 0.068 0.000 0.967 217 K CB 0.153 32.693 32.500 0.067 0.000 0.780 217 K HN 0.253 nan 8.250 nan 0.000 0.483 218 L N 0.777 122.052 121.223 0.087 0.000 2.640 218 L HA 0.233 4.574 4.340 0.001 0.000 0.230 218 L C 0.371 177.328 176.870 0.146 0.000 1.123 218 L CA -0.124 54.815 54.840 0.165 0.000 0.900 218 L CB 0.332 42.613 42.059 0.371 0.000 1.146 218 L HN 0.042 nan 8.230 nan 0.000 0.484 219 I N 2.594 123.195 120.570 0.051 0.000 2.306 219 I HA 0.223 4.394 4.170 0.001 0.000 0.288 219 I C -1.361 174.737 176.117 -0.033 0.000 1.036 219 I CA -1.616 59.654 61.300 -0.050 0.000 1.221 219 I CB 1.135 38.992 38.000 -0.238 0.000 1.385 219 I HN 0.028 nan 8.210 nan 0.000 0.472 220 P HA 0.000 nan 4.420 nan 0.000 0.216 220 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 220 P CB 0.000 31.688 31.700 -0.020 0.000 0.726