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 2f6s_1_A DATA FIRST_RESID -1 DATA SEQUENCE GHXHLDRQSL EKAKHLIQSG LIDTIEVGTI KGLQEIHRFL FEGLYEFAGK DATA SEQUENCE IRDKNIAKGN FRFANCLYLD LILPRIESXP QNNFNQIVEK YVEXNIAHPF DATA SEQUENCE LEGNGRATRI WLDLLLKKEL KKIVLWDRID KAAYLSAXER SPVNDLEIKT DATA SEQUENCE LLKKHLSSNT NDPLTLIKGI TQSYYYEGLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 -1 G C 0.000 174.885 174.900 -0.025 0.000 0.946 -1 G CA 0.000 45.052 45.100 -0.079 0.000 0.502 3 L N 2.142 123.466 121.223 0.168 0.000 2.046 3 L HA -0.103 4.238 4.340 0.002 0.000 0.208 3 L C 1.659 178.578 176.870 0.083 0.000 1.077 3 L CA 1.910 56.802 54.840 0.086 0.000 0.747 3 L CB -0.101 41.992 42.059 0.057 0.000 0.896 3 L HN 0.147 nan 8.230 nan 0.000 0.432 4 D N -0.464 120.015 120.400 0.132 0.000 2.144 4 D HA -0.230 4.411 4.640 0.002 0.000 0.200 4 D C 2.123 178.530 176.300 0.179 0.000 0.978 4 D CA 1.092 55.222 54.000 0.217 0.000 0.833 4 D CB -0.004 40.932 40.800 0.228 0.000 0.961 4 D HN 0.300 nan 8.370 nan 0.000 0.470 5 R N 1.089 121.648 120.500 0.099 0.000 2.081 5 R HA -0.170 4.172 4.340 0.002 0.000 0.235 5 R C 2.214 178.500 176.300 -0.024 0.000 1.131 5 R CA 1.338 57.455 56.100 0.028 0.000 0.960 5 R CB -0.256 30.071 30.300 0.045 0.000 0.856 5 R HN -0.053 nan 8.270 nan 0.000 0.436 6 Q N -0.460 119.339 119.800 -0.002 0.000 2.124 6 Q HA -0.086 4.255 4.340 0.002 0.000 0.202 6 Q C 2.096 178.045 176.000 -0.086 0.000 0.977 6 Q CA 2.078 57.854 55.803 -0.044 0.000 0.850 6 Q CB -0.334 28.384 28.738 -0.032 0.000 0.901 6 Q HN 0.334 nan 8.270 nan 0.000 0.429 7 S N -0.935 114.729 115.700 -0.060 0.000 2.402 7 S HA -0.089 4.383 4.470 0.002 0.000 0.229 7 S C 1.667 176.135 174.600 -0.221 0.000 1.021 7 S CA 0.816 58.943 58.200 -0.121 0.000 0.974 7 S CB -0.284 62.902 63.200 -0.023 0.000 0.800 7 S HN 0.424 nan 8.310 nan 0.000 0.484 8 L N 2.207 123.213 121.223 -0.362 0.000 2.046 8 L HA -0.006 4.335 4.340 0.002 0.000 0.208 8 L C 2.274 178.928 176.870 -0.360 0.000 1.077 8 L CA 1.966 56.378 54.840 -0.712 0.000 0.747 8 L CB -0.869 40.808 42.059 -0.636 0.000 0.896 8 L HN 0.195 nan 8.230 nan 0.000 0.432 9 E N 0.044 120.121 120.200 -0.205 0.000 2.153 9 E HA -0.212 4.139 4.350 0.002 0.000 0.194 9 E C 2.159 178.730 176.600 -0.048 0.000 0.988 9 E CA 1.110 57.441 56.400 -0.116 0.000 0.811 9 E CB -0.144 29.501 29.700 -0.092 0.000 0.746 9 E HN 0.589 nan 8.360 nan 0.000 0.466 10 K N 0.418 120.784 120.400 -0.057 0.000 2.103 10 K HA 0.026 4.347 4.320 0.002 0.000 0.204 10 K C 2.163 178.845 176.600 0.137 0.000 1.052 10 K CA 0.932 57.260 56.287 0.070 0.000 0.945 10 K CB -0.040 32.437 32.500 -0.039 0.000 0.722 10 K HN 0.020 nan 8.250 nan 0.000 0.443 11 A N 2.149 124.942 122.820 -0.044 0.000 1.873 11 A HA -0.183 4.138 4.320 0.002 0.000 0.215 11 A C 1.897 179.436 177.584 -0.074 0.000 1.186 11 A CA 1.425 53.419 52.037 -0.071 0.000 0.616 11 A CB -0.278 18.633 19.000 -0.148 0.000 0.823 11 A HN 0.153 nan 8.150 nan 0.000 0.442 12 K N -1.105 119.243 120.400 -0.087 0.000 2.044 12 K HA -0.233 4.089 4.320 0.002 0.000 0.210 12 K C 2.128 178.733 176.600 0.007 0.000 1.049 12 K CA 1.627 57.880 56.287 -0.055 0.000 0.927 12 K CB -0.506 31.957 32.500 -0.060 0.000 0.713 12 K HN 0.789 nan 8.250 nan 0.000 0.443 13 H N 0.937 119.992 119.070 -0.025 0.000 2.387 13 H HA -0.141 4.417 4.556 0.002 0.000 0.299 13 H C 2.235 177.553 175.328 -0.016 0.000 1.099 13 H CA 1.297 57.358 56.048 0.021 0.000 1.315 13 H CB 0.092 29.911 29.762 0.095 0.000 1.380 13 H HN 0.071 nan 8.280 nan 0.000 0.513 14 L N 1.151 122.233 121.223 -0.234 0.000 2.012 14 L HA -0.208 4.133 4.340 0.002 0.000 0.210 14 L C 2.208 178.837 176.870 -0.401 0.000 1.073 14 L CA 1.351 55.822 54.840 -0.616 0.000 0.748 14 L CB -0.749 40.887 42.059 -0.706 0.000 0.891 14 L HN 0.267 nan 8.230 nan 0.000 0.431 15 I N -0.684 119.750 120.570 -0.227 0.000 2.133 15 I HA -0.259 3.912 4.170 0.002 0.000 0.238 15 I C 2.597 178.637 176.117 -0.127 0.000 1.074 15 I CA 1.336 62.546 61.300 -0.150 0.000 1.342 15 I CB -1.458 36.489 38.000 -0.089 0.000 1.053 15 I HN 0.391 nan 8.210 nan 0.000 0.404 16 Q N 0.648 120.392 119.800 -0.093 0.000 2.135 16 Q HA -0.197 4.144 4.340 0.002 0.000 0.204 16 Q C 2.333 178.296 176.000 -0.061 0.000 0.981 16 Q CA 2.509 58.282 55.803 -0.050 0.000 0.856 16 Q CB -0.093 28.646 28.738 0.003 0.000 0.902 16 Q HN 0.645 nan 8.270 nan 0.000 0.425 17 S N -1.878 113.746 115.700 -0.128 0.000 2.453 17 S HA 0.058 4.529 4.470 0.002 0.000 0.231 17 S C 1.558 176.094 174.600 -0.107 0.000 1.005 17 S CA 0.659 58.789 58.200 -0.117 0.000 0.949 17 S CB 0.240 63.278 63.200 -0.271 0.000 0.774 17 S HN 0.566 nan 8.310 nan 0.000 0.510 18 G N 0.972 109.692 108.800 -0.133 0.000 2.175 18 G HA2 -0.247 3.715 3.960 0.002 0.000 0.244 18 G HA3 -0.247 3.715 3.960 0.002 0.000 0.244 18 G C 0.611 175.433 174.900 -0.130 0.000 0.982 18 G CA 0.333 45.368 45.100 -0.108 0.000 0.641 18 G HN 0.498 nan 8.290 nan 0.000 0.527 19 L N -0.115 120.990 121.223 -0.196 0.000 2.131 19 L HA 0.003 4.344 4.340 0.002 0.000 0.210 19 L C 2.693 179.431 176.870 -0.220 0.000 1.092 19 L CA 1.519 56.236 54.840 -0.205 0.000 0.759 19 L CB -0.390 41.490 42.059 -0.297 0.000 0.903 19 L HN 0.410 nan 8.230 nan 0.000 0.435 20 I N 0.393 120.808 120.570 -0.259 0.000 2.315 20 I HA -0.340 3.831 4.170 0.002 0.000 0.251 20 I C 1.750 177.802 176.117 -0.109 0.000 1.125 20 I CA 1.702 62.882 61.300 -0.199 0.000 1.392 20 I CB -0.308 37.587 38.000 -0.175 0.000 1.065 20 I HN 0.234 nan 8.210 nan 0.000 0.424 21 D N -0.245 120.101 120.400 -0.090 0.000 2.350 21 D HA -0.081 4.561 4.640 0.002 0.000 0.216 21 D C 1.765 178.042 176.300 -0.038 0.000 0.968 21 D CA 1.589 55.556 54.000 -0.055 0.000 0.894 21 D CB -0.209 40.563 40.800 -0.047 0.000 0.909 21 D HN 0.560 nan 8.370 nan 0.000 0.520 22 T N -2.206 112.324 114.554 -0.041 0.000 3.132 22 T HA 0.224 4.575 4.350 0.002 0.000 0.274 22 T C 0.868 175.569 174.700 0.002 0.000 1.011 22 T CA -0.483 61.609 62.100 -0.014 0.000 0.899 22 T CB 0.448 69.312 68.868 -0.006 0.000 1.089 22 T HN -0.108 nan 8.240 nan 0.000 0.543 23 I N 2.710 123.276 120.570 -0.008 0.000 2.618 23 I HA 0.149 4.320 4.170 0.002 0.000 0.284 23 I C 0.850 176.995 176.117 0.048 0.000 1.146 23 I CA -0.070 61.248 61.300 0.030 0.000 1.425 23 I CB 0.320 38.336 38.000 0.026 0.000 1.383 23 I HN 0.424 nan 8.210 nan 0.000 0.562 24 E N 5.052 125.299 120.200 0.078 0.000 2.376 24 E HA 0.164 4.515 4.350 0.002 0.000 0.266 24 E C -1.043 175.612 176.600 0.091 0.000 1.009 24 E CA -0.378 56.070 56.400 0.080 0.000 0.902 24 E CB 0.943 30.703 29.700 0.099 0.000 0.972 24 E HN 0.339 nan 8.360 nan 0.000 0.439 25 V N 3.969 123.906 119.914 0.039 0.000 2.465 25 V HA 0.398 4.519 4.120 0.002 0.000 0.279 25 V C 1.138 177.200 176.094 -0.053 0.000 1.045 25 V CA 0.496 62.776 62.300 -0.033 0.000 0.938 25 V CB 1.036 32.815 31.823 -0.074 0.000 0.986 25 V HN 1.044 nan 8.190 nan 0.000 0.467 26 G N 3.604 112.274 108.800 -0.217 0.000 2.143 26 G HA2 -0.215 3.746 3.960 0.002 0.000 0.249 26 G HA3 -0.215 3.746 3.960 0.002 0.000 0.249 26 G C 0.261 175.337 174.900 0.294 0.000 0.981 26 G CA 0.347 45.284 45.100 -0.273 0.000 0.665 26 G HN 1.177 nan 8.290 nan 0.000 0.528 27 T N -2.409 112.448 114.554 0.505 0.000 2.926 27 T HA 0.734 5.085 4.350 0.002 0.000 0.289 27 T C 1.602 176.565 174.700 0.438 0.000 1.054 27 T CA -0.415 61.936 62.100 0.419 0.000 1.015 27 T CB 1.483 70.492 68.868 0.235 0.000 1.167 27 T HN 0.174 nan 8.240 nan 0.000 0.526 28 I N 0.544 121.244 120.570 0.217 0.000 2.179 28 I HA -0.084 4.087 4.170 0.002 0.000 0.242 28 I C 2.426 178.621 176.117 0.130 0.000 1.088 28 I CA 1.292 62.644 61.300 0.085 0.000 1.357 28 I CB -1.582 36.430 38.000 0.020 0.000 1.051 28 I HN 0.684 nan 8.210 nan 0.000 0.409 29 K N 1.242 121.730 120.400 0.146 0.000 2.113 29 K HA -0.133 4.189 4.320 0.002 0.000 0.208 29 K C 2.197 178.914 176.600 0.195 0.000 1.047 29 K CA 1.583 57.960 56.287 0.150 0.000 0.928 29 K CB -0.860 31.715 32.500 0.125 0.000 0.716 29 K HN 0.492 nan 8.250 nan 0.000 0.446 30 G N 1.667 110.613 108.800 0.243 0.000 2.408 30 G HA2 -0.217 3.744 3.960 0.002 0.000 0.217 30 G HA3 -0.217 3.744 3.960 0.002 0.000 0.217 30 G C 1.547 176.654 174.900 0.346 0.000 1.150 30 G CA 0.406 45.679 45.100 0.289 0.000 0.776 30 G HN 0.208 nan 8.290 nan 0.000 0.542 31 L N 0.344 121.766 121.223 0.332 0.000 2.093 31 L HA 0.049 4.390 4.340 0.002 0.000 0.208 31 L C 2.794 179.858 176.870 0.322 0.000 1.085 31 L CA 1.796 56.764 54.840 0.214 0.000 0.755 31 L CB -0.608 41.328 42.059 -0.205 0.000 0.904 31 L HN 0.300 nan 8.230 nan 0.000 0.435 32 Q N -0.528 119.477 119.800 0.342 0.000 2.084 32 Q HA -0.217 4.124 4.340 0.002 0.000 0.202 32 Q C 2.086 178.253 176.000 0.279 0.000 0.978 32 Q CA 1.918 57.953 55.803 0.387 0.000 0.844 32 Q CB -0.184 28.738 28.738 0.307 0.000 0.898 32 Q HN 0.622 nan 8.270 nan 0.000 0.426 33 E N 0.582 120.924 120.200 0.237 0.000 2.070 33 E HA -0.219 4.132 4.350 0.002 0.000 0.197 33 E C 2.012 178.744 176.600 0.221 0.000 1.004 33 E CA 1.144 57.672 56.400 0.213 0.000 0.805 33 E CB -0.203 29.605 29.700 0.180 0.000 0.744 33 E HN 0.379 nan 8.360 nan 0.000 0.451 34 I N 0.650 121.344 120.570 0.206 0.000 2.127 34 I HA -0.317 3.855 4.170 0.002 0.000 0.241 34 I C 2.753 178.956 176.117 0.143 0.000 1.075 34 I CA 1.319 62.717 61.300 0.164 0.000 1.334 34 I CB -0.502 37.610 38.000 0.187 0.000 1.040 34 I HN 0.255 nan 8.210 nan 0.000 0.405 35 H N 1.449 120.526 119.070 0.011 0.000 2.353 35 H HA -0.162 4.395 4.556 0.002 0.000 0.300 35 H C 2.440 177.806 175.328 0.063 0.000 1.090 35 H CA 1.693 57.695 56.048 -0.077 0.000 1.327 35 H CB 0.025 29.374 29.762 -0.689 0.000 1.383 35 H HN 0.194 nan 8.280 nan 0.000 0.508 36 R N -0.450 120.166 120.500 0.193 0.000 2.083 36 R HA -0.169 4.172 4.340 0.002 0.000 0.237 36 R C 2.402 178.728 176.300 0.044 0.000 1.137 36 R CA 1.628 57.814 56.100 0.144 0.000 0.951 36 R CB -0.504 29.893 30.300 0.161 0.000 0.851 36 R HN 0.262 nan 8.270 nan 0.000 0.434 37 F N 1.050 120.972 119.950 -0.046 0.000 2.146 37 F HA -0.124 4.404 4.527 0.002 0.000 0.298 37 F C 1.993 177.670 175.800 -0.206 0.000 1.096 37 F CA 1.267 59.216 58.000 -0.087 0.000 1.275 37 F CB 0.021 38.984 39.000 -0.061 0.000 1.008 37 F HN -0.013 nan 8.300 nan 0.000 0.480 38 L N -1.601 119.542 121.223 -0.132 0.000 2.291 38 L HA -0.136 4.205 4.340 0.002 0.000 0.214 38 L C 1.071 177.375 176.870 -0.943 0.000 1.120 38 L CA 0.907 55.390 54.840 -0.595 0.000 0.799 38 L CB -0.487 40.958 42.059 -1.024 0.000 0.925 38 L HN 0.143 nan 8.230 nan 0.000 0.446 39 F N -1.541 118.238 119.950 -0.285 0.000 2.798 39 F HA 0.169 4.697 4.527 0.002 0.000 0.328 39 F C 1.218 176.823 175.800 -0.325 0.000 1.098 39 F CA -0.961 56.788 58.000 -0.419 0.000 1.172 39 F CB 0.175 38.835 39.000 -0.566 0.000 1.072 39 F HN -0.100 nan 8.300 nan 0.000 0.555 40 E N 1.568 121.693 120.200 -0.125 0.000 2.558 40 E HA 0.107 4.458 4.350 0.002 0.000 0.255 40 E C 1.342 177.861 176.600 -0.135 0.000 0.968 40 E CA 1.308 57.634 56.400 -0.123 0.000 0.939 40 E CB 0.579 30.168 29.700 -0.184 0.000 0.921 40 E HN 0.595 nan 8.360 nan 0.000 0.477 41 G N 3.684 112.424 108.800 -0.099 0.000 2.184 41 G HA2 -0.286 3.675 3.960 0.002 0.000 0.264 41 G HA3 -0.286 3.675 3.960 0.002 0.000 0.264 41 G C 0.715 175.557 174.900 -0.097 0.000 0.975 41 G CA 0.702 45.748 45.100 -0.090 0.000 0.642 41 G HN 0.509 nan 8.290 nan 0.000 0.536 42 L N -2.034 119.108 121.223 -0.135 0.000 2.590 42 L HA 0.423 4.765 4.340 0.002 0.000 0.181 42 L C 0.926 177.694 176.870 -0.170 0.000 1.134 42 L CA -0.137 54.593 54.840 -0.183 0.000 0.850 42 L CB -0.112 41.774 42.059 -0.289 0.000 1.172 42 L HN 0.047 nan 8.230 nan 0.000 0.498 43 Y N 1.191 121.338 120.300 -0.255 0.000 2.313 43 Y HA 0.131 4.682 4.550 0.002 0.000 0.332 43 Y C 1.150 176.767 175.900 -0.470 0.000 1.071 43 Y CA -1.241 56.496 58.100 -0.605 0.000 1.169 43 Y CB 0.961 38.606 38.460 -1.358 0.000 1.192 43 Y HN 0.071 nan 8.280 nan 0.000 0.487 44 E N 2.521 122.641 120.200 -0.133 0.000 2.160 44 E HA -0.214 4.137 4.350 0.002 0.000 0.195 44 E C 0.939 177.568 176.600 0.049 0.000 0.991 44 E CA 1.624 58.029 56.400 0.008 0.000 0.810 44 E CB -0.378 29.388 29.700 0.110 0.000 0.742 44 E HN 0.598 nan 8.360 nan 0.000 0.466 45 F N -1.127 118.908 119.950 0.142 0.000 2.645 45 F HA 0.573 5.101 4.527 0.002 0.000 0.300 45 F C 0.456 176.398 175.800 0.235 0.000 1.115 45 F CA -0.475 57.606 58.000 0.135 0.000 1.355 45 F CB -0.836 38.201 39.000 0.063 0.000 1.026 45 F HN -0.036 nan 8.300 nan 0.000 0.536 46 A N 1.276 124.144 122.820 0.080 0.000 2.561 46 A HA 0.387 4.708 4.320 0.002 0.000 0.251 46 A C 1.645 179.443 177.584 0.357 0.000 1.062 46 A CA 0.702 52.885 52.037 0.244 0.000 0.761 46 A CB -1.054 18.003 19.000 0.094 0.000 0.986 46 A HN 1.534 nan 8.150 nan 0.000 0.510 47 G N 2.059 111.198 108.800 0.564 0.000 2.179 47 G HA2 -0.237 3.725 3.960 0.002 0.000 0.260 47 G HA3 -0.237 3.725 3.960 0.002 0.000 0.260 47 G C 0.204 175.362 174.900 0.431 0.000 0.977 47 G CA 0.782 46.124 45.100 0.404 0.000 0.641 47 G HN 0.861 nan 8.290 nan 0.000 0.533 48 K N 0.581 121.238 120.400 0.428 0.000 2.182 48 K HA 0.576 4.897 4.320 0.002 0.000 0.262 48 K C 0.580 177.292 176.600 0.186 0.000 0.957 48 K CA -1.136 55.318 56.287 0.279 0.000 0.842 48 K CB 1.588 34.222 32.500 0.224 0.000 1.099 48 K HN 0.052 nan 8.250 nan 0.000 0.438 49 I N 3.818 124.372 120.570 -0.028 0.000 2.683 49 I HA -0.048 4.124 4.170 0.002 0.000 0.286 49 I C 1.198 177.223 176.117 -0.153 0.000 1.175 49 I CA 0.251 61.417 61.300 -0.223 0.000 1.429 49 I CB -0.245 37.637 38.000 -0.197 0.000 1.371 49 I HN 0.632 nan 8.210 nan 0.000 0.569 50 R N 4.922 125.287 120.500 -0.225 0.000 2.738 50 R HA 0.159 4.500 4.340 0.002 0.000 0.268 50 R C -0.338 175.869 176.300 -0.155 0.000 1.062 50 R CA -0.321 55.657 56.100 -0.204 0.000 1.158 50 R CB 0.366 30.512 30.300 -0.257 0.000 1.046 50 R HN 0.645 nan 8.270 nan 0.000 0.493 51 D N -0.053 120.266 120.400 -0.135 0.000 2.623 51 D HA 0.215 4.856 4.640 0.002 0.000 0.252 51 D C -0.612 175.621 176.300 -0.112 0.000 1.294 51 D CA -0.443 53.491 54.000 -0.109 0.000 0.824 51 D CB 0.453 41.206 40.800 -0.078 0.000 1.070 51 D HN 0.262 nan 8.370 nan 0.000 0.487 52 K N 0.180 120.501 120.400 -0.132 0.000 2.443 52 K HA 0.411 4.732 4.320 0.002 0.000 0.251 52 K C -0.480 176.051 176.600 -0.115 0.000 0.972 52 K CA -0.722 55.494 56.287 -0.119 0.000 0.833 52 K CB 1.709 34.134 32.500 -0.124 0.000 1.317 52 K HN -0.084 nan 8.250 nan 0.000 0.441 53 N N 1.595 120.239 118.700 -0.095 0.000 2.524 53 N HA 0.468 5.210 4.740 0.002 0.000 0.283 53 N C 0.031 175.521 175.510 -0.034 0.000 1.142 53 N CA -0.300 52.708 53.050 -0.070 0.000 0.984 53 N CB 0.872 39.310 38.487 -0.082 0.000 1.155 53 N HN 0.489 nan 8.380 nan 0.000 0.467 54 I N -2.520 118.068 120.570 0.031 0.000 3.074 54 I HA 0.943 5.115 4.170 0.002 0.000 0.310 54 I C -0.976 175.288 176.117 0.245 0.000 1.153 54 I CA -1.183 60.178 61.300 0.101 0.000 0.993 54 I CB 2.301 40.347 38.000 0.076 0.000 1.237 54 I HN 0.436 nan 8.210 nan 0.000 0.443 55 A N 2.808 125.785 122.820 0.261 0.000 2.612 55 A HA 0.712 5.034 4.320 0.002 0.000 0.293 55 A C -1.633 176.100 177.584 0.248 0.000 1.075 55 A CA -0.760 51.399 52.037 0.203 0.000 0.680 55 A CB 2.175 21.198 19.000 0.037 0.000 1.279 55 A HN 0.734 nan 8.150 nan 0.000 0.411 56 K N 0.946 121.443 120.400 0.161 0.000 2.413 56 K HA 0.534 4.855 4.320 0.002 0.000 0.257 56 K C 0.759 177.380 176.600 0.036 0.000 0.946 56 K CA 0.565 56.917 56.287 0.108 0.000 0.823 56 K CB 1.379 33.947 32.500 0.114 0.000 1.109 56 K HN 2.117 nan 8.250 nan 0.000 0.427 57 G N 4.015 112.831 108.800 0.025 0.000 2.611 57 G HA2 -0.352 3.609 3.960 0.002 0.000 0.301 57 G HA3 -0.352 3.609 3.960 0.002 0.000 0.301 57 G C 0.353 175.255 174.900 0.003 0.000 1.233 57 G CA 0.333 45.438 45.100 0.009 0.000 0.993 57 G HN 0.711 nan 8.290 nan 0.000 0.553 58 N N 0.464 119.165 118.700 0.001 0.000 2.314 58 N HA 0.219 4.961 4.740 0.002 0.000 0.200 58 N C -0.023 175.459 175.510 -0.046 0.000 1.135 58 N CA 0.128 53.163 53.050 -0.025 0.000 0.835 58 N CB -0.002 38.468 38.487 -0.029 0.000 0.989 58 N HN 0.339 nan 8.380 nan 0.000 0.478 59 F N 1.795 121.624 119.950 -0.202 0.000 2.375 59 F HA 0.282 4.811 4.527 0.002 0.000 0.362 59 F C 0.722 176.275 175.800 -0.412 0.000 1.129 59 F CA -0.984 56.825 58.000 -0.319 0.000 1.154 59 F CB 0.427 39.179 39.000 -0.413 0.000 1.205 59 F HN -0.239 nan 8.300 nan 0.000 0.513 60 R N 5.681 125.788 120.500 -0.655 0.000 2.308 60 R HA 0.311 4.652 4.340 0.002 0.000 0.305 60 R C -0.790 175.108 176.300 -0.670 0.000 1.053 60 R CA -0.428 55.392 56.100 -0.467 0.000 0.957 60 R CB 0.539 30.656 30.300 -0.305 0.000 1.022 60 R HN 0.533 nan 8.270 nan 0.000 0.461 61 F N 1.793 121.655 119.950 -0.147 0.000 2.390 61 F HA 0.252 4.780 4.527 0.002 0.000 0.307 61 F C 1.118 176.859 175.800 -0.097 0.000 1.227 61 F CA -0.056 57.908 58.000 -0.060 0.000 1.179 61 F CB 0.363 39.355 39.000 -0.014 0.000 1.280 61 F HN 0.565 nan 8.300 nan 0.000 0.548 62 A N 1.852 124.769 122.820 0.160 0.000 2.584 62 A HA -0.056 4.265 4.320 0.002 0.000 0.239 62 A C 0.411 178.002 177.584 0.011 0.000 1.043 62 A CA -0.348 51.742 52.037 0.089 0.000 0.756 62 A CB -0.507 18.561 19.000 0.113 0.000 0.963 62 A HN 0.698 nan 8.150 nan 0.000 0.511 63 N N 1.407 120.066 118.700 -0.068 0.000 2.412 63 N HA -0.048 4.693 4.740 0.002 0.000 0.258 63 N C 1.431 176.773 175.510 -0.281 0.000 1.236 63 N CA 0.291 53.173 53.050 -0.279 0.000 0.882 63 N CB 0.380 38.469 38.487 -0.663 0.000 1.066 63 N HN 0.787 nan 8.380 nan 0.000 0.465 64 C N 2.873 122.042 119.300 -0.218 0.000 2.422 64 C HA -0.022 4.440 4.460 0.002 0.000 0.286 64 C C 2.497 177.367 174.990 -0.200 0.000 1.412 64 C CA -0.220 58.693 59.018 -0.175 0.000 1.786 64 C CB -1.572 26.079 27.740 -0.147 0.000 1.835 64 C HN 0.775 nan 8.230 nan 0.000 0.533 65 L N 0.133 121.162 121.223 -0.323 0.000 2.187 65 L HA -0.068 4.274 4.340 0.002 0.000 0.213 65 L C 1.936 178.681 176.870 -0.208 0.000 1.100 65 L CA 2.030 56.675 54.840 -0.325 0.000 0.765 65 L CB -0.616 41.150 42.059 -0.488 0.000 0.904 65 L HN 0.436 nan 8.230 nan 0.000 0.437 66 Y N -2.335 117.937 120.300 -0.048 0.000 2.481 66 Y HA 0.253 4.804 4.550 0.002 0.000 0.247 66 Y C 1.916 177.787 175.900 -0.048 0.000 1.151 66 Y CA -0.684 57.390 58.100 -0.044 0.000 1.238 66 Y CB -0.609 37.826 38.460 -0.042 0.000 1.179 66 Y HN -0.006 nan 8.280 nan 0.000 0.524 67 L N 0.848 122.096 121.223 0.043 0.000 2.043 67 L HA -0.267 4.074 4.340 0.002 0.000 0.212 67 L C 2.303 179.169 176.870 -0.006 0.000 1.075 67 L CA 2.068 56.904 54.840 -0.007 0.000 0.752 67 L CB -0.445 41.566 42.059 -0.080 0.000 0.891 67 L HN 0.340 nan 8.230 nan 0.000 0.432 68 D N 0.059 120.458 120.400 -0.001 0.000 2.263 68 D HA -0.211 4.430 4.640 0.002 0.000 0.208 68 D C 1.992 178.301 176.300 0.016 0.000 0.971 68 D CA 1.310 55.309 54.000 -0.001 0.000 0.867 68 D CB -0.169 40.631 40.800 0.000 0.000 0.929 68 D HN 0.401 nan 8.370 nan 0.000 0.492 69 L N 0.006 121.252 121.223 0.038 0.000 2.286 69 L HA 0.135 4.477 4.340 0.002 0.000 0.203 69 L C 2.710 179.592 176.870 0.019 0.000 1.068 69 L CA 0.381 55.239 54.840 0.030 0.000 0.811 69 L CB -0.231 41.849 42.059 0.036 0.000 0.989 69 L HN 0.011 nan 8.230 nan 0.000 0.467 70 I N -2.595 117.993 120.570 0.029 0.000 2.584 70 I HA -0.106 4.065 4.170 0.002 0.000 0.255 70 I C 2.212 178.335 176.117 0.009 0.000 1.145 70 I CA 0.939 62.248 61.300 0.016 0.000 1.462 70 I CB -0.200 37.815 38.000 0.025 0.000 1.102 70 I HN 0.039 nan 8.210 nan 0.000 0.433 71 L N 1.079 122.299 121.223 -0.005 0.000 1.971 71 L HA -0.112 4.229 4.340 0.002 0.000 0.215 71 L C 0.070 176.947 176.870 0.012 0.000 1.072 71 L CA 2.003 56.831 54.840 -0.020 0.000 0.758 71 L CB -2.177 39.848 42.059 -0.056 0.000 0.889 71 L HN 0.227 nan 8.230 nan 0.000 0.433 72 P HA -0.185 nan 4.420 nan 0.000 0.216 72 P C 1.373 178.698 177.300 0.041 0.000 1.150 72 P CA 1.160 64.280 63.100 0.034 0.000 0.837 72 P CB -0.018 31.698 31.700 0.026 0.000 0.786 73 R N 0.064 120.582 120.500 0.031 0.000 2.081 73 R HA -0.081 4.261 4.340 0.002 0.000 0.235 73 R C 2.166 178.496 176.300 0.050 0.000 1.131 73 R CA 1.503 57.622 56.100 0.032 0.000 0.960 73 R CB -1.508 28.801 30.300 0.016 0.000 0.856 73 R HN 0.150 nan 8.270 nan 0.000 0.436 74 I N 0.122 120.725 120.570 0.056 0.000 2.142 74 I HA -0.258 3.913 4.170 0.002 0.000 0.240 74 I C 2.326 178.526 176.117 0.139 0.000 1.078 74 I CA 1.731 63.085 61.300 0.090 0.000 1.343 74 I CB -0.496 37.549 38.000 0.074 0.000 1.046 74 I HN 0.361 nan 8.210 nan 0.000 0.405 75 E N 0.648 120.933 120.200 0.142 0.000 2.187 75 E HA -0.174 4.177 4.350 0.002 0.000 0.199 75 E C 1.078 177.755 176.600 0.128 0.000 1.004 75 E CA 0.911 57.416 56.400 0.176 0.000 0.813 75 E CB 0.155 29.940 29.700 0.142 0.000 0.736 75 E HN 0.395 nan 8.360 nan 0.000 0.468 79 Q N -0.327 119.479 119.800 0.009 0.000 2.074 79 Q HA 0.312 4.654 4.340 0.002 0.000 0.265 79 Q C -0.479 175.518 176.000 -0.006 0.000 0.855 79 Q CA -0.412 55.385 55.803 -0.009 0.000 1.083 79 Q CB -0.274 28.443 28.738 -0.035 0.000 1.260 79 Q HN 0.348 nan 8.270 nan 0.000 0.427 80 N N 1.330 120.035 118.700 0.008 0.000 2.300 80 N HA -0.090 4.652 4.740 0.002 0.000 0.179 80 N C 0.076 175.602 175.510 0.026 0.000 1.016 80 N CA 1.414 54.472 53.050 0.014 0.000 0.876 80 N CB 0.135 38.632 38.487 0.017 0.000 0.979 80 N HN 0.528 nan 8.380 nan 0.000 0.432 81 N N -1.325 117.397 118.700 0.037 0.000 2.761 81 N HA 0.131 4.872 4.740 0.002 0.000 0.283 81 N C 0.141 175.707 175.510 0.094 0.000 1.377 81 N CA -0.879 52.216 53.050 0.075 0.000 0.791 81 N CB 0.270 38.807 38.487 0.083 0.000 1.540 81 N HN -0.156 nan 8.380 nan 0.000 0.539 82 F N 0.932 120.884 119.950 0.003 0.000 2.065 82 F HA -0.191 4.337 4.527 0.002 0.000 0.298 82 F C 1.582 177.401 175.800 0.030 0.000 1.112 82 F CA 1.951 59.956 58.000 0.008 0.000 1.212 82 F CB -0.438 38.561 39.000 -0.001 0.000 0.975 82 F HN 0.459 nan 8.300 nan 0.000 0.476 83 N N 0.486 119.226 118.700 0.067 0.000 2.069 83 N HA -0.216 4.525 4.740 0.002 0.000 0.191 83 N C 1.840 177.306 175.510 -0.073 0.000 1.031 83 N CA 1.845 54.883 53.050 -0.021 0.000 0.852 83 N CB -0.674 37.869 38.487 0.094 0.000 1.018 83 N HN 0.555 nan 8.380 nan 0.000 0.423 84 Q N 0.120 119.905 119.800 -0.026 0.000 2.084 84 Q HA -0.024 4.318 4.340 0.002 0.000 0.202 84 Q C 2.137 178.120 176.000 -0.028 0.000 0.978 84 Q CA 0.931 56.727 55.803 -0.010 0.000 0.844 84 Q CB -0.093 28.651 28.738 0.010 0.000 0.898 84 Q HN 0.415 nan 8.270 nan 0.000 0.426 85 I N -0.166 120.353 120.570 -0.085 0.000 2.315 85 I HA -0.230 3.942 4.170 0.002 0.000 0.248 85 I C 2.111 178.196 176.117 -0.053 0.000 1.117 85 I CA 0.705 61.955 61.300 -0.084 0.000 1.404 85 I CB -0.101 37.824 38.000 -0.125 0.000 1.071 85 I HN 0.025 nan 8.210 nan 0.000 0.419 86 V N 0.495 120.290 119.914 -0.198 0.000 2.358 86 V HA -0.249 3.872 4.120 0.002 0.000 0.246 86 V C 2.281 178.427 176.094 0.086 0.000 1.047 86 V CA 1.771 64.021 62.300 -0.084 0.000 1.035 86 V CB -0.636 30.987 31.823 -0.333 0.000 0.658 86 V HN 0.402 nan 8.190 nan 0.000 0.452 87 E N -0.005 120.214 120.200 0.031 0.000 2.110 87 E HA -0.257 4.094 4.350 0.002 0.000 0.193 87 E C 2.246 178.914 176.600 0.112 0.000 0.988 87 E CA 1.401 57.840 56.400 0.065 0.000 0.804 87 E CB -0.134 29.592 29.700 0.042 0.000 0.745 87 E HN 0.522 nan 8.360 nan 0.000 0.458 88 K N 0.012 120.499 120.400 0.144 0.000 2.025 88 K HA -0.205 4.116 4.320 0.002 0.000 0.207 88 K C 2.108 178.916 176.600 0.347 0.000 1.049 88 K CA 1.311 57.733 56.287 0.223 0.000 0.933 88 K CB -0.247 32.382 32.500 0.214 0.000 0.714 88 K HN 0.163 nan 8.250 nan 0.000 0.438 89 Y N 0.693 121.154 120.300 0.268 0.000 2.114 89 Y HA -0.295 4.256 4.550 0.002 0.000 0.282 89 Y C 1.841 177.875 175.900 0.224 0.000 1.165 89 Y CA 1.643 59.944 58.100 0.334 0.000 1.148 89 Y CB -0.167 38.459 38.460 0.277 0.000 0.972 89 Y HN -0.135 nan 8.280 nan 0.000 0.504 90 V N 0.595 120.524 119.914 0.025 0.000 2.332 90 V HA -0.234 3.887 4.120 0.002 0.000 0.248 90 V C 1.328 177.397 176.094 -0.042 0.000 1.055 90 V CA 1.505 63.754 62.300 -0.085 0.000 1.038 90 V CB -0.595 31.239 31.823 0.019 0.000 0.651 90 V HN 0.316 nan 8.190 nan 0.000 0.450 94 I N 2.162 122.843 120.570 0.184 0.000 2.353 94 I HA -0.043 4.129 4.170 0.002 0.000 0.248 94 I C 2.621 178.942 176.117 0.340 0.000 1.119 94 I CA 1.440 62.946 61.300 0.343 0.000 1.417 94 I CB -0.170 37.967 38.000 0.228 0.000 1.078 94 I HN 0.225 nan 8.210 nan 0.000 0.421 95 A N -0.547 122.368 122.820 0.158 0.000 1.933 95 A HA -0.277 4.044 4.320 0.002 0.000 0.218 95 A C 1.114 178.741 177.584 0.072 0.000 1.175 95 A CA 1.252 53.336 52.037 0.078 0.000 0.628 95 A CB -0.757 18.226 19.000 -0.029 0.000 0.814 95 A HN 0.617 nan 8.150 nan 0.000 0.444 96 H N -1.006 117.981 119.070 -0.140 0.000 2.506 96 H HA -0.104 4.453 4.556 0.002 0.000 0.323 96 H C -1.736 173.406 175.328 -0.310 0.000 1.076 96 H CA 0.845 56.714 56.048 -0.297 0.000 1.108 96 H CB -0.658 28.722 29.762 -0.637 0.000 1.569 96 H HN 0.431 nan 8.280 nan 0.000 0.399 97 P HA -0.097 nan 4.420 nan 0.000 0.230 97 P C 0.013 176.869 177.300 -0.740 0.000 1.158 97 P CA 0.930 63.691 63.100 -0.565 0.000 0.769 97 P CB 0.214 31.458 31.700 -0.761 0.000 0.807 98 F N -1.140 118.615 119.950 -0.326 0.000 2.440 98 F HA 0.272 4.800 4.527 0.002 0.000 0.328 98 F C 2.112 177.675 175.800 -0.396 0.000 1.070 98 F CA -0.988 56.783 58.000 -0.382 0.000 1.011 98 F CB 0.875 39.560 39.000 -0.526 0.000 1.226 98 F HN -0.343 nan 8.300 nan 0.000 0.491 99 L N 0.020 121.010 121.223 -0.388 0.000 2.042 99 L HA -0.119 4.222 4.340 0.002 0.000 0.210 99 L C 0.267 176.897 176.870 -0.400 0.000 1.076 99 L CA 1.774 56.243 54.840 -0.618 0.000 0.749 99 L CB 0.027 41.235 42.059 -1.418 0.000 0.893 99 L HN 0.720 nan 8.230 nan 0.000 0.432 100 E N -2.891 117.168 120.200 -0.235 0.000 2.392 100 E HA 0.437 4.788 4.350 0.002 0.000 0.279 100 E C -0.080 176.483 176.600 -0.061 0.000 0.964 100 E CA 0.225 56.519 56.400 -0.178 0.000 0.777 100 E CB 1.756 31.250 29.700 -0.344 0.000 1.249 100 E HN 0.105 nan 8.360 nan 0.000 0.449 101 G N 2.230 110.978 108.800 -0.087 0.000 2.141 101 G HA2 -0.323 3.639 3.960 0.002 0.000 0.242 101 G HA3 -0.323 3.639 3.960 0.002 0.000 0.242 101 G C 0.576 175.548 174.900 0.119 0.000 0.982 101 G CA 0.622 45.703 45.100 -0.031 0.000 0.662 101 G HN 0.564 nan 8.290 nan 0.000 0.527 102 N N 0.433 119.106 118.700 -0.046 0.000 2.069 102 N HA 0.012 4.753 4.740 0.002 0.000 0.191 102 N C 2.495 177.973 175.510 -0.054 0.000 1.031 102 N CA 1.958 54.930 53.050 -0.131 0.000 0.852 102 N CB -0.362 37.627 38.487 -0.830 0.000 1.018 102 N HN 0.519 nan 8.380 nan 0.000 0.423 103 G N 0.881 109.651 108.800 -0.051 0.000 2.459 103 G HA2 -0.270 3.691 3.960 0.002 0.000 0.217 103 G HA3 -0.270 3.691 3.960 0.002 0.000 0.217 103 G C 1.571 176.508 174.900 0.060 0.000 1.183 103 G CA 0.738 45.881 45.100 0.071 0.000 0.776 103 G HN 0.241 nan 8.290 nan 0.000 0.552 104 R N 0.424 120.925 120.500 0.002 0.000 2.090 104 R HA 0.172 4.513 4.340 0.002 0.000 0.228 104 R C 3.005 179.332 176.300 0.047 0.000 1.110 104 R CA 1.029 57.087 56.100 -0.069 0.000 0.973 104 R CB -0.313 29.827 30.300 -0.267 0.000 0.869 104 R HN 0.347 nan 8.270 nan 0.000 0.440 105 A N 0.328 123.232 122.820 0.140 0.000 1.898 105 A HA -0.114 4.208 4.320 0.002 0.000 0.216 105 A C 2.062 179.786 177.584 0.234 0.000 1.181 105 A CA 1.763 53.907 52.037 0.179 0.000 0.620 105 A CB -0.653 18.474 19.000 0.212 0.000 0.819 105 A HN 0.258 nan 8.150 nan 0.000 0.442 106 T N -0.604 114.096 114.554 0.243 0.000 2.904 106 T HA -0.051 4.300 4.350 0.002 0.000 0.267 106 T C 2.013 177.021 174.700 0.513 0.000 1.059 106 T CA 1.099 63.421 62.100 0.370 0.000 1.137 106 T CB -0.174 68.863 68.868 0.283 0.000 0.879 106 T HN 0.450 nan 8.240 nan 0.000 0.467 107 R N 0.508 121.192 120.500 0.307 0.000 2.081 107 R HA 0.029 4.371 4.340 0.002 0.000 0.235 107 R C 2.372 178.803 176.300 0.219 0.000 1.131 107 R CA 1.205 57.382 56.100 0.129 0.000 0.960 107 R CB -0.497 29.559 30.300 -0.406 0.000 0.856 107 R HN 0.392 nan 8.270 nan 0.000 0.436 108 I N -0.885 119.796 120.570 0.186 0.000 2.226 108 I HA -0.294 3.877 4.170 0.002 0.000 0.245 108 I C 2.225 178.504 176.117 0.271 0.000 1.100 108 I CA 1.189 62.611 61.300 0.204 0.000 1.374 108 I CB -0.297 37.789 38.000 0.142 0.000 1.057 108 I HN 0.328 nan 8.210 nan 0.000 0.413 109 W N 1.439 122.820 121.300 0.135 0.000 2.358 109 W HA -0.254 4.407 4.660 0.002 0.000 0.303 109 W C 2.338 178.937 176.519 0.135 0.000 1.208 109 W CA 1.541 58.972 57.345 0.143 0.000 1.274 109 W CB -0.311 29.264 29.460 0.191 0.000 1.138 109 W HN 0.097 nan 8.180 nan 0.000 0.515 110 L N 1.107 122.538 121.223 0.347 0.000 1.989 110 L HA -0.237 4.104 4.340 0.002 0.000 0.211 110 L C 2.006 178.887 176.870 0.019 0.000 1.071 110 L CA 2.620 57.514 54.840 0.090 0.000 0.749 110 L CB -1.303 40.718 42.059 -0.063 0.000 0.890 110 L HN -0.119 nan 8.230 nan 0.000 0.431 111 D N -0.423 120.057 120.400 0.133 0.000 2.116 111 D HA -0.187 4.454 4.640 0.002 0.000 0.193 111 D C 2.243 178.550 176.300 0.011 0.000 0.998 111 D CA 1.345 55.404 54.000 0.099 0.000 0.836 111 D CB -0.177 40.740 40.800 0.195 0.000 0.951 111 D HN 0.231 nan 8.370 nan 0.000 0.449 112 L N 0.541 121.757 121.223 -0.011 0.000 2.083 112 L HA -0.095 4.246 4.340 0.002 0.000 0.209 112 L C 2.486 179.279 176.870 -0.128 0.000 1.083 112 L CA 0.978 55.780 54.840 -0.064 0.000 0.752 112 L CB -1.023 40.998 42.059 -0.064 0.000 0.899 112 L HN 0.104 nan 8.230 nan 0.000 0.433 113 L N -1.600 119.495 121.223 -0.213 0.000 2.027 113 L HA -0.209 4.132 4.340 0.002 0.000 0.206 113 L C 2.407 179.200 176.870 -0.128 0.000 1.074 113 L CA 0.912 55.608 54.840 -0.241 0.000 0.745 113 L CB -0.242 41.588 42.059 -0.382 0.000 0.898 113 L HN 0.204 nan 8.230 nan 0.000 0.433 114 L N -0.398 120.772 121.223 -0.088 0.000 2.083 114 L HA -0.253 4.088 4.340 0.002 0.000 0.209 114 L C 2.612 179.466 176.870 -0.026 0.000 1.083 114 L CA 1.288 56.108 54.840 -0.033 0.000 0.752 114 L CB -0.504 41.550 42.059 -0.008 0.000 0.899 114 L HN 0.234 nan 8.230 nan 0.000 0.433 115 K N 0.717 121.097 120.400 -0.035 0.000 2.026 115 K HA -0.240 4.081 4.320 0.002 0.000 0.208 115 K C 2.290 178.871 176.600 -0.032 0.000 1.048 115 K CA 1.506 57.776 56.287 -0.029 0.000 0.929 115 K CB -0.024 32.460 32.500 -0.027 0.000 0.713 115 K HN 0.088 nan 8.250 nan 0.000 0.439 116 K N 0.055 120.427 120.400 -0.047 0.000 2.097 116 K HA -0.189 4.132 4.320 0.002 0.000 0.206 116 K C 1.673 178.253 176.600 -0.033 0.000 1.049 116 K CA 1.721 57.983 56.287 -0.043 0.000 0.933 116 K CB 0.131 32.596 32.500 -0.059 0.000 0.717 116 K HN 0.039 nan 8.250 nan 0.000 0.442 117 E N -0.192 119.988 120.200 -0.034 0.000 2.244 117 E HA 0.128 4.480 4.350 0.002 0.000 0.196 117 E C 1.306 177.904 176.600 -0.004 0.000 0.939 117 E CA 0.587 56.974 56.400 -0.022 0.000 0.884 117 E CB 0.460 30.141 29.700 -0.032 0.000 0.850 117 E HN 0.264 nan 8.360 nan 0.000 0.481 118 L N -0.073 121.151 121.223 0.002 0.000 2.858 118 L HA 0.309 4.650 4.340 0.002 0.000 0.251 118 L C -0.207 176.662 176.870 -0.000 0.000 1.149 118 L CA -0.088 54.760 54.840 0.013 0.000 0.955 118 L CB 0.233 42.319 42.059 0.044 0.000 1.289 118 L HN -0.067 nan 8.230 nan 0.000 0.542 119 K N 1.058 121.453 120.400 -0.008 0.000 3.148 119 K HA -0.198 4.123 4.320 0.002 0.000 0.267 119 K C -0.383 176.208 176.600 -0.016 0.000 0.996 119 K CA 0.850 57.129 56.287 -0.014 0.000 0.737 119 K CB -1.542 30.950 32.500 -0.014 0.000 1.308 119 K HN 0.368 nan 8.250 nan 0.000 0.470 120 K N 0.099 120.491 120.400 -0.013 0.000 2.444 120 K HA 0.711 5.032 4.320 0.002 0.000 0.252 120 K C -0.160 176.425 176.600 -0.024 0.000 0.993 120 K CA -1.026 55.249 56.287 -0.020 0.000 0.847 120 K CB 1.699 34.188 32.500 -0.018 0.000 1.340 120 K HN 0.239 nan 8.250 nan 0.000 0.446 121 I N -2.729 117.815 120.570 -0.042 0.000 3.042 121 I HA 0.510 4.681 4.170 0.002 0.000 0.310 121 I C -0.714 175.316 176.117 -0.144 0.000 1.117 121 I CA -1.362 59.901 61.300 -0.061 0.000 1.003 121 I CB 1.812 39.797 38.000 -0.026 0.000 1.228 121 I HN 0.111 nan 8.210 nan 0.000 0.443 122 V N 3.917 123.655 119.914 -0.294 0.000 2.488 122 V HA 0.196 4.317 4.120 0.002 0.000 0.277 122 V C 0.493 176.245 176.094 -0.569 0.000 1.046 122 V CA -0.386 61.555 62.300 -0.599 0.000 0.986 122 V CB 1.024 32.037 31.823 -1.350 0.000 0.989 122 V HN 0.486 nan 8.190 nan 0.000 0.475 123 L N 5.433 126.466 121.223 -0.316 0.000 2.376 123 L HA 0.108 4.450 4.340 0.002 0.000 0.250 123 L C 0.915 177.701 176.870 -0.140 0.000 1.335 123 L CA 0.119 54.866 54.840 -0.155 0.000 1.214 123 L CB -0.522 41.517 42.059 -0.032 0.000 1.395 123 L HN 0.783 nan 8.230 nan 0.000 0.424 124 W N 0.792 122.094 121.300 0.003 0.000 2.321 124 W HA -0.271 4.391 4.660 0.002 0.000 0.306 124 W C 2.349 178.836 176.519 -0.055 0.000 1.217 124 W CA 1.132 58.468 57.345 -0.015 0.000 1.257 124 W CB -0.257 29.157 29.460 -0.077 0.000 1.145 124 W HN 0.629 nan 8.180 nan 0.000 0.509 125 D N 0.547 121.026 120.400 0.133 0.000 2.384 125 D HA -0.155 4.486 4.640 0.002 0.000 0.222 125 D C 1.420 177.724 176.300 0.006 0.000 0.976 125 D CA 0.882 54.904 54.000 0.036 0.000 0.915 125 D CB -0.448 40.355 40.800 0.004 0.000 0.896 125 D HN 0.295 nan 8.370 nan 0.000 0.523 126 R N -0.084 120.397 120.500 -0.032 0.000 2.362 126 R HA 0.337 4.678 4.340 0.002 0.000 0.227 126 R C 0.304 176.401 176.300 -0.337 0.000 0.905 126 R CA -0.164 55.857 56.100 -0.131 0.000 1.067 126 R CB 0.942 31.195 30.300 -0.078 0.000 1.078 126 R HN 0.223 nan 8.270 nan 0.000 0.516 127 I N 2.060 122.550 120.570 -0.133 0.000 2.328 127 I HA 0.061 4.233 4.170 0.002 0.000 0.287 127 I C -0.155 176.103 176.117 0.236 0.000 1.012 127 I CA -0.891 60.396 61.300 -0.021 0.000 1.195 127 I CB 1.333 39.428 38.000 0.158 0.000 1.350 127 I HN -0.044 nan 8.210 nan 0.000 0.464 128 D N 5.680 126.181 120.400 0.168 0.000 2.472 128 D HA -0.097 4.544 4.640 0.002 0.000 0.237 128 D C 1.277 177.772 176.300 0.325 0.000 1.141 128 D CA 0.335 54.477 54.000 0.236 0.000 0.875 128 D CB 1.078 41.971 40.800 0.154 0.000 1.192 128 D HN 0.530 nan 8.370 nan 0.000 0.450 129 K N 2.972 123.618 120.400 0.409 0.000 2.057 129 K HA -0.179 4.142 4.320 0.002 0.000 0.206 129 K C 1.792 178.481 176.600 0.149 0.000 1.050 129 K CA 1.135 57.633 56.287 0.352 0.000 0.935 129 K CB -0.220 32.541 32.500 0.434 0.000 0.715 129 K HN 0.540 nan 8.250 nan 0.000 0.439 130 A N 1.291 124.194 122.820 0.138 0.000 1.877 130 A HA -0.115 4.206 4.320 0.002 0.000 0.216 130 A C 2.381 179.999 177.584 0.056 0.000 1.186 130 A CA 1.959 54.041 52.037 0.076 0.000 0.620 130 A CB -0.910 18.135 19.000 0.075 0.000 0.822 130 A HN 0.508 nan 8.150 nan 0.000 0.443 131 A N -1.446 121.429 122.820 0.091 0.000 1.877 131 A HA -0.133 4.188 4.320 0.002 0.000 0.216 131 A C 2.169 179.797 177.584 0.074 0.000 1.186 131 A CA 1.782 53.871 52.037 0.086 0.000 0.620 131 A CB -0.907 18.165 19.000 0.120 0.000 0.822 131 A HN 0.768 nan 8.150 nan 0.000 0.443 132 Y N 0.563 120.837 120.300 -0.043 0.000 2.128 132 Y HA -0.190 4.361 4.550 0.002 0.000 0.284 132 Y C 1.990 177.820 175.900 -0.116 0.000 1.154 132 Y CA 1.946 59.973 58.100 -0.121 0.000 1.149 132 Y CB -0.353 37.826 38.460 -0.468 0.000 0.976 132 Y HN 0.215 nan 8.280 nan 0.000 0.505 133 L N -0.857 120.224 121.223 -0.237 0.000 2.056 133 L HA -0.211 4.130 4.340 0.002 0.000 0.207 133 L C 2.834 179.575 176.870 -0.215 0.000 1.078 133 L CA 1.641 56.326 54.840 -0.258 0.000 0.749 133 L CB -0.960 41.044 42.059 -0.091 0.000 0.901 133 L HN 0.302 nan 8.230 nan 0.000 0.433 134 S N 0.034 115.659 115.700 -0.126 0.000 2.359 134 S HA -0.092 4.379 4.470 0.002 0.000 0.224 134 S C 1.332 175.865 174.600 -0.113 0.000 1.035 134 S CA 0.743 58.887 58.200 -0.093 0.000 1.018 134 S CB -0.180 62.996 63.200 -0.039 0.000 0.876 134 S HN 0.355 nan 8.310 nan 0.000 0.448 138 R N 1.074 121.491 120.500 -0.139 0.000 2.240 138 R HA 0.092 4.434 4.340 0.002 0.000 0.203 138 R C 1.965 178.218 176.300 -0.079 0.000 1.011 138 R CA 1.759 57.803 56.100 -0.093 0.000 1.007 138 R CB -0.111 30.156 30.300 -0.056 0.000 0.911 138 R HN 0.246 nan 8.270 nan 0.000 0.468 139 S N 0.068 115.712 115.700 -0.093 0.000 2.400 139 S HA -0.004 4.467 4.470 0.002 0.000 0.232 139 S C -0.893 173.685 174.600 -0.037 0.000 1.025 139 S CA 0.695 58.863 58.200 -0.052 0.000 0.993 139 S CB -1.046 62.126 63.200 -0.048 0.000 0.808 139 S HN 0.256 nan 8.310 nan 0.000 0.478 140 P HA 0.076 nan 4.420 nan 0.000 0.220 140 P C 1.395 178.706 177.300 0.019 0.000 1.148 140 P CA 0.606 63.708 63.100 0.003 0.000 0.803 140 P CB -0.008 31.711 31.700 0.032 0.000 0.782 141 V N -1.891 118.023 119.914 -0.000 0.000 2.672 141 V HA 0.143 4.264 4.120 0.002 0.000 0.242 141 V C 0.740 176.838 176.094 0.006 0.000 1.059 141 V CA 0.856 63.161 62.300 0.007 0.000 1.081 141 V CB -0.337 31.486 31.823 0.001 0.000 0.752 141 V HN 0.115 nan 8.190 nan 0.000 0.472 142 N N 0.648 119.349 118.700 0.001 0.000 2.519 142 N HA 0.153 4.894 4.740 0.002 0.000 0.291 142 N C -0.641 174.879 175.510 0.016 0.000 1.107 142 N CA -0.192 52.864 53.050 0.011 0.000 0.904 142 N CB 1.995 40.488 38.487 0.010 0.000 1.500 142 N HN 0.272 nan 8.380 nan 0.000 0.510 143 D N 2.930 123.347 120.400 0.029 0.000 2.339 143 D HA 0.015 4.657 4.640 0.002 0.000 0.217 143 D C 1.502 177.840 176.300 0.063 0.000 1.050 143 D CA -0.039 53.987 54.000 0.043 0.000 0.856 143 D CB 0.273 41.102 40.800 0.048 0.000 0.922 143 D HN 0.312 nan 8.370 nan 0.000 0.518 144 L N 1.067 122.323 121.223 0.056 0.000 2.013 144 L HA -0.157 4.185 4.340 0.002 0.000 0.212 144 L C 2.385 179.302 176.870 0.079 0.000 1.073 144 L CA 1.672 56.553 54.840 0.068 0.000 0.753 144 L CB -0.850 41.240 42.059 0.052 0.000 0.890 144 L HN 0.077 nan 8.230 nan 0.000 0.432 145 E N -0.871 119.365 120.200 0.061 0.000 2.049 145 E HA -0.293 4.058 4.350 0.002 0.000 0.198 145 E C 2.199 178.857 176.600 0.098 0.000 1.007 145 E CA 1.679 58.118 56.400 0.065 0.000 0.809 145 E CB -0.266 29.455 29.700 0.035 0.000 0.749 145 E HN 0.344 nan 8.360 nan 0.000 0.450 146 I N 1.364 121.995 120.570 0.102 0.000 2.252 146 I HA -0.227 3.945 4.170 0.002 0.000 0.245 146 I C 1.865 178.107 176.117 0.208 0.000 1.102 146 I CA 1.522 62.916 61.300 0.157 0.000 1.385 146 I CB -0.029 38.066 38.000 0.159 0.000 1.064 146 I HN -0.055 nan 8.210 nan 0.000 0.414 147 K N -0.501 120.013 120.400 0.190 0.000 2.032 147 K HA -0.160 4.161 4.320 0.002 0.000 0.209 147 K C 1.961 178.752 176.600 0.319 0.000 1.048 147 K CA 2.123 58.580 56.287 0.282 0.000 0.927 147 K CB -0.458 32.186 32.500 0.239 0.000 0.712 147 K HN 0.374 nan 8.250 nan 0.000 0.441 148 T N 1.890 116.558 114.554 0.190 0.000 2.777 148 T HA -0.123 4.228 4.350 0.002 0.000 0.266 148 T C 1.764 176.539 174.700 0.125 0.000 1.040 148 T CA 0.895 63.068 62.100 0.123 0.000 1.141 148 T CB -0.188 68.731 68.868 0.085 0.000 0.868 148 T HN 0.067 nan 8.240 nan 0.000 0.444 149 L N 0.949 122.275 121.223 0.171 0.000 2.017 149 L HA 0.071 4.412 4.340 0.002 0.000 0.208 149 L C 2.182 179.205 176.870 0.254 0.000 1.073 149 L CA 1.577 56.547 54.840 0.216 0.000 0.745 149 L CB -0.689 41.505 42.059 0.226 0.000 0.894 149 L HN 0.229 nan 8.230 nan 0.000 0.432 150 L N -0.632 120.746 121.223 0.258 0.000 2.046 150 L HA -0.235 4.106 4.340 0.002 0.000 0.208 150 L C 2.599 179.557 176.870 0.147 0.000 1.077 150 L CA 1.517 56.497 54.840 0.233 0.000 0.747 150 L CB -0.603 41.642 42.059 0.310 0.000 0.896 150 L HN 0.289 nan 8.230 nan 0.000 0.432 151 K N 0.536 120.983 120.400 0.078 0.000 2.209 151 K HA -0.180 4.141 4.320 0.002 0.000 0.204 151 K C 1.844 178.280 176.600 -0.273 0.000 1.048 151 K CA 1.243 57.309 56.287 -0.368 0.000 0.940 151 K CB 0.134 32.326 32.500 -0.513 0.000 0.729 151 K HN 0.202 nan 8.250 nan 0.000 0.451 152 K N -0.758 119.518 120.400 -0.207 0.000 2.459 152 K HA -0.005 4.316 4.320 0.002 0.000 0.193 152 K C 0.048 176.269 176.600 -0.632 0.000 1.030 152 K CA 0.443 56.495 56.287 -0.392 0.000 1.026 152 K CB 0.330 32.574 32.500 -0.427 0.000 0.809 152 K HN 0.209 nan 8.250 nan 0.000 0.504 153 H N 0.163 119.183 119.070 -0.084 0.000 2.779 153 H HA 0.207 4.764 4.556 0.002 0.000 0.230 153 H C -0.687 174.557 175.328 -0.141 0.000 1.365 153 H CA -0.274 55.718 56.048 -0.094 0.000 1.086 153 H CB 0.147 29.863 29.762 -0.076 0.000 2.038 153 H HN -0.033 nan 8.280 nan 0.000 0.558 154 L N 0.645 121.817 121.223 -0.085 0.000 2.360 154 L HA 0.465 4.806 4.340 0.002 0.000 0.271 154 L C 0.602 177.426 176.870 -0.076 0.000 1.057 154 L CA -0.527 54.257 54.840 -0.094 0.000 0.803 154 L CB 1.797 43.789 42.059 -0.112 0.000 1.207 154 L HN 0.076 nan 8.230 nan 0.000 0.445 155 S N -0.327 115.333 115.700 -0.067 0.000 2.548 155 S HA 0.313 4.785 4.470 0.002 0.000 0.286 155 S C 0.406 174.980 174.600 -0.042 0.000 1.098 155 S CA -0.504 57.667 58.200 -0.049 0.000 0.930 155 S CB 2.009 65.186 63.200 -0.040 0.000 1.070 155 S HN 0.564 nan 8.310 nan 0.000 0.480 156 S N 2.466 118.144 115.700 -0.036 0.000 2.527 156 S HA 0.096 4.567 4.470 0.002 0.000 0.222 156 S C 0.851 175.436 174.600 -0.024 0.000 0.985 156 S CA 0.165 58.347 58.200 -0.030 0.000 0.921 156 S CB -0.500 62.683 63.200 -0.029 0.000 0.772 156 S HN 0.765 nan 8.310 nan 0.000 0.529 157 N N 2.145 120.831 118.700 -0.023 0.000 3.254 157 N HA 0.015 4.756 4.740 0.002 0.000 0.308 157 N C 1.084 176.584 175.510 -0.017 0.000 1.281 157 N CA -0.064 52.974 53.050 -0.019 0.000 1.212 157 N CB 0.150 38.627 38.487 -0.017 0.000 1.478 157 N HN 0.301 nan 8.380 nan 0.000 0.548 158 T N -1.941 112.602 114.554 -0.017 0.000 3.118 158 T HA 0.057 4.408 4.350 0.002 0.000 0.260 158 T C 0.939 175.631 174.700 -0.013 0.000 1.139 158 T CA 0.620 62.712 62.100 -0.015 0.000 1.085 158 T CB 0.089 68.947 68.868 -0.016 0.000 0.934 158 T HN 0.239 nan 8.240 nan 0.000 0.518 159 N N 0.488 119.179 118.700 -0.015 0.000 2.193 159 N HA 0.148 4.890 4.740 0.002 0.000 0.210 159 N C -0.398 175.102 175.510 -0.016 0.000 1.215 159 N CA -0.124 52.916 53.050 -0.017 0.000 0.901 159 N CB 0.134 38.611 38.487 -0.018 0.000 1.060 159 N HN 0.392 nan 8.380 nan 0.000 0.508 160 D N 2.130 122.522 120.400 -0.014 0.000 2.389 160 D HA 0.045 4.686 4.640 0.002 0.000 0.263 160 D C -1.592 174.700 176.300 -0.013 0.000 1.255 160 D CA -1.413 52.579 54.000 -0.013 0.000 0.914 160 D CB 1.344 42.137 40.800 -0.011 0.000 1.116 160 D HN 0.096 nan 8.370 nan 0.000 0.502 161 P HA -0.048 nan 4.420 nan 0.000 0.225 161 P C 1.536 178.827 177.300 -0.016 0.000 1.156 161 P CA 0.084 63.173 63.100 -0.019 0.000 0.787 161 P CB 0.214 31.900 31.700 -0.023 0.000 0.802 162 L N -0.163 121.051 121.223 -0.015 0.000 1.994 162 L HA -0.146 4.195 4.340 0.002 0.000 0.208 162 L C 2.033 178.897 176.870 -0.009 0.000 1.071 162 L CA 2.294 57.125 54.840 -0.014 0.000 0.745 162 L CB -1.660 40.391 42.059 -0.014 0.000 0.892 162 L HN -0.081 nan 8.230 nan 0.000 0.431 163 T N 0.075 114.626 114.554 -0.005 0.000 2.720 163 T HA -0.215 4.136 4.350 0.002 0.000 0.268 163 T C 1.929 176.640 174.700 0.018 0.000 1.037 163 T CA 2.043 64.145 62.100 0.003 0.000 1.144 163 T CB -0.406 68.462 68.868 0.000 0.000 0.864 163 T HN 0.304 nan 8.240 nan 0.000 0.444 164 L N 0.145 121.377 121.223 0.014 0.000 2.056 164 L HA -0.051 4.291 4.340 0.002 0.000 0.207 164 L C 2.417 179.300 176.870 0.021 0.000 1.078 164 L CA 0.692 55.550 54.840 0.029 0.000 0.749 164 L CB -0.485 41.580 42.059 0.009 0.000 0.901 164 L HN 0.217 nan 8.230 nan 0.000 0.433 165 I N 0.137 120.704 120.570 -0.006 0.000 2.202 165 I HA -0.247 3.925 4.170 0.002 0.000 0.242 165 I C 2.463 178.565 176.117 -0.024 0.000 1.091 165 I CA 1.446 62.730 61.300 -0.028 0.000 1.368 165 I CB -1.054 36.923 38.000 -0.039 0.000 1.058 165 I HN 0.248 nan 8.210 nan 0.000 0.410 166 K N 0.576 120.969 120.400 -0.012 0.000 2.074 166 K HA -0.169 4.153 4.320 0.002 0.000 0.209 166 K C 2.162 178.772 176.600 0.016 0.000 1.048 166 K CA 1.576 57.857 56.287 -0.011 0.000 0.926 166 K CB -0.589 31.907 32.500 -0.006 0.000 0.713 166 K HN 0.453 nan 8.250 nan 0.000 0.444 167 G N 1.478 110.321 108.800 0.071 0.000 2.421 167 G HA2 -0.236 3.725 3.960 0.002 0.000 0.216 167 G HA3 -0.236 3.725 3.960 0.002 0.000 0.216 167 G C 1.518 176.473 174.900 0.092 0.000 1.171 167 G CA 0.760 45.973 45.100 0.189 0.000 0.775 167 G HN 0.153 nan 8.290 nan 0.000 0.543 168 I N 0.834 121.424 120.570 0.034 0.000 2.439 168 I HA -0.105 4.067 4.170 0.002 0.000 0.251 168 I C 2.928 179.035 176.117 -0.016 0.000 1.139 168 I CA 1.206 62.502 61.300 -0.008 0.000 1.438 168 I CB -0.247 37.739 38.000 -0.024 0.000 1.085 168 I HN 0.078 nan 8.210 nan 0.000 0.427 169 T N -0.237 114.282 114.554 -0.059 0.000 2.720 169 T HA -0.279 4.072 4.350 0.002 0.000 0.268 169 T C 1.827 176.509 174.700 -0.029 0.000 1.037 169 T CA 1.581 63.646 62.100 -0.059 0.000 1.144 169 T CB -0.221 68.603 68.868 -0.073 0.000 0.864 169 T HN 0.284 nan 8.240 nan 0.000 0.444 170 Q N 0.979 120.717 119.800 -0.103 0.000 2.083 170 Q HA -0.019 4.323 4.340 0.002 0.000 0.198 170 Q C 2.479 178.140 176.000 -0.564 0.000 0.969 170 Q CA 1.663 57.321 55.803 -0.242 0.000 0.838 170 Q CB -0.650 27.953 28.738 -0.224 0.000 0.900 170 Q HN 0.405 nan 8.270 nan 0.000 0.436 171 S N -1.168 114.237 115.700 -0.491 0.000 2.365 171 S HA -0.198 4.274 4.470 0.002 0.000 0.225 171 S C 1.643 176.121 174.600 -0.203 0.000 1.039 171 S CA 1.390 59.273 58.200 -0.529 0.000 1.033 171 S CB -0.454 62.492 63.200 -0.422 0.000 0.887 171 S HN 0.607 nan 8.310 nan 0.000 0.447 172 Y N -0.092 120.106 120.300 -0.170 0.000 2.293 172 Y HA -0.006 4.546 4.550 0.002 0.000 0.291 172 Y C 2.170 178.079 175.900 0.015 0.000 1.137 172 Y CA 1.096 59.170 58.100 -0.043 0.000 1.202 172 Y CB -0.815 37.629 38.460 -0.027 0.000 0.990 172 Y HN 0.496 nan 8.280 nan 0.000 0.537 173 Y N -1.023 119.280 120.300 0.005 0.000 2.274 173 Y HA -0.301 4.250 4.550 0.002 0.000 0.290 173 Y C 1.743 177.699 175.900 0.092 0.000 1.145 173 Y CA 1.217 59.321 58.100 0.007 0.000 1.203 173 Y CB -0.716 37.710 38.460 -0.057 0.000 0.984 173 Y HN 0.091 nan 8.280 nan 0.000 0.533 174 Y N 0.694 120.968 120.300 -0.043 0.000 2.333 174 Y HA -0.148 4.403 4.550 0.002 0.000 0.290 174 Y C 1.994 177.836 175.900 -0.097 0.000 1.144 174 Y CA 1.223 59.272 58.100 -0.085 0.000 1.228 174 Y CB -0.490 37.952 38.460 -0.029 0.000 0.985 174 Y HN 0.219 nan 8.280 nan 0.000 0.542 175 E N -1.056 119.182 120.200 0.063 0.000 2.479 175 E HA 0.174 4.525 4.350 0.002 0.000 0.193 175 E C 1.618 178.212 176.600 -0.010 0.000 1.049 175 E CA 0.682 57.096 56.400 0.022 0.000 0.870 175 E CB 0.016 29.708 29.700 -0.013 0.000 0.944 175 E HN 0.471 nan 8.360 nan 0.000 0.492 176 G N 1.529 110.280 108.800 -0.081 0.000 2.144 176 G HA2 -0.254 3.707 3.960 0.002 0.000 0.218 176 G HA3 -0.254 3.707 3.960 0.002 0.000 0.218 176 G C -0.092 174.810 174.900 0.003 0.000 0.988 176 G CA 0.082 45.132 45.100 -0.084 0.000 0.659 176 G HN 0.242 nan 8.290 nan 0.000 0.522 177 L N 2.109 123.373 121.223 0.069 0.000 2.278 177 L HA 0.732 5.073 4.340 0.002 0.000 0.287 177 L C 0.880 177.892 176.870 0.236 0.000 1.072 177 L CA 0.563 55.491 54.840 0.147 0.000 0.819 177 L CB 0.685 42.864 42.059 0.201 0.000 1.176 177 L HN 0.366 nan 8.230 nan 0.000 0.435 178 G N 0.000 108.915 108.800 0.192 0.000 5.446 178 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 178 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 178 G CA 0.000 45.236 45.100 0.226 0.000 0.502 178 G HN 0.000 nan 8.290 nan 0.000 0.925