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 1z0x_1_A DATA FIRST_RESID 4 DATA SEQUENCE KLSKDTIIAA AFSLLEKSPT LEQLSXRKVA KQLGVQAPAI YWYFKNKQAL DATA SEQUENCE LQSXAEAIEE HFQEPALCGE WYSDLLAFXE NYYDLYQQFP CAVAIEIQTV DATA SEQUENCE PAYPQRLRHL NQXXGILREA GFSPEXTHLA VTSLQHLLFG XIXDATEEKQ DATA SEQUENCE LVSQVLNGDD YLKEQVLHXK QYVSDNELTY XEESIQFXHS IHQKSAFIQA DATA SEQUENCE VKTYLDGLQA DNTSSSK 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.604 176.600 0.007 0.000 0.988 4 K CA 0.000 56.301 56.287 0.023 0.000 0.838 4 K CB 0.000 32.508 32.500 0.014 0.000 1.064 5 L N 2.782 124.012 121.223 0.012 0.000 2.289 5 L HA 0.608 4.949 4.340 0.002 0.000 0.285 5 L C -0.367 176.458 176.870 -0.074 0.000 1.049 5 L CA 0.621 55.419 54.840 -0.070 0.000 0.804 5 L CB 1.550 43.580 42.059 -0.047 0.000 1.195 5 L HN 0.517 nan 8.230 nan 0.000 0.428 6 S N 1.878 117.433 115.700 -0.241 0.000 2.611 6 S HA 0.346 4.817 4.470 0.002 0.000 0.270 6 S C 0.387 174.897 174.600 -0.149 0.000 1.131 6 S CA -0.979 57.165 58.200 -0.094 0.000 0.826 6 S CB 0.898 64.138 63.200 0.067 0.000 1.095 6 S HN 0.504 nan 8.310 nan 0.000 0.461 7 K N 0.605 121.028 120.400 0.039 0.000 2.059 7 K HA -0.197 4.124 4.320 0.002 0.000 0.212 7 K C 1.014 177.710 176.600 0.160 0.000 1.050 7 K CA 2.458 58.826 56.287 0.135 0.000 0.927 7 K CB -0.583 31.978 32.500 0.103 0.000 0.714 7 K HN 0.630 nan 8.250 nan 0.000 0.447 8 D N -0.271 120.194 120.400 0.109 0.000 2.149 8 D HA -0.133 4.508 4.640 0.002 0.000 0.198 8 D C 1.825 178.176 176.300 0.084 0.000 0.990 8 D CA 1.352 55.418 54.000 0.110 0.000 0.839 8 D CB -0.291 40.565 40.800 0.093 0.000 0.948 8 D HN 0.119 nan 8.370 nan 0.000 0.460 9 T N 0.478 115.053 114.554 0.036 0.000 2.777 9 T HA -0.060 4.291 4.350 0.002 0.000 0.266 9 T C 1.860 176.557 174.700 -0.005 0.000 1.040 9 T CA 0.467 62.572 62.100 0.008 0.000 1.141 9 T CB -0.022 68.829 68.868 -0.029 0.000 0.868 9 T HN 0.070 nan 8.240 nan 0.000 0.444 10 I N 1.555 122.114 120.570 -0.017 0.000 2.142 10 I HA -0.125 4.046 4.170 0.002 0.000 0.240 10 I C 2.375 178.459 176.117 -0.055 0.000 1.078 10 I CA 1.215 62.497 61.300 -0.030 0.000 1.343 10 I CB -1.288 36.762 38.000 0.084 0.000 1.046 10 I HN 0.209 nan 8.210 nan 0.000 0.405 11 I N 1.634 122.207 120.570 0.005 0.000 2.145 11 I HA -0.296 3.875 4.170 0.002 0.000 0.244 11 I C 2.899 179.067 176.117 0.084 0.000 1.075 11 I CA 1.883 63.178 61.300 -0.008 0.000 1.332 11 I CB -1.716 36.368 38.000 0.140 0.000 1.033 11 I HN 0.169 nan 8.210 nan 0.000 0.410 12 A N 0.858 123.764 122.820 0.144 0.000 1.877 12 A HA -0.135 4.186 4.320 0.002 0.000 0.216 12 A C 2.592 180.240 177.584 0.106 0.000 1.186 12 A CA 2.301 54.446 52.037 0.180 0.000 0.620 12 A CB -0.951 18.116 19.000 0.112 0.000 0.822 12 A HN 0.439 nan 8.150 nan 0.000 0.443 13 A N -0.176 122.658 122.820 0.024 0.000 1.940 13 A HA 0.085 4.406 4.320 0.002 0.000 0.219 13 A C 2.496 180.052 177.584 -0.047 0.000 1.176 13 A CA 2.331 54.360 52.037 -0.014 0.000 0.631 13 A CB -1.023 17.952 19.000 -0.041 0.000 0.814 13 A HN 1.093 nan 8.150 nan 0.000 0.446 14 A N -1.047 121.704 122.820 -0.116 0.000 1.858 14 A HA -0.000 4.321 4.320 0.002 0.000 0.216 14 A C 1.934 179.407 177.584 -0.186 0.000 1.190 14 A CA 1.606 53.509 52.037 -0.223 0.000 0.617 14 A CB -0.794 17.966 19.000 -0.400 0.000 0.827 14 A HN 0.446 nan 8.150 nan 0.000 0.443 15 F N 1.007 120.934 119.950 -0.038 0.000 2.171 15 F HA -0.140 4.387 4.527 0.001 0.000 0.300 15 F C 2.849 178.631 175.800 -0.030 0.000 1.090 15 F CA 1.504 59.496 58.000 -0.015 0.000 1.293 15 F CB -0.597 38.420 39.000 0.028 0.000 1.013 15 F HN 0.144 nan 8.300 nan 0.000 0.486 16 S N 0.142 115.928 115.700 0.143 0.000 2.356 16 S HA -0.178 4.293 4.470 0.002 0.000 0.223 16 S C 2.019 176.636 174.600 0.028 0.000 1.032 16 S CA 0.986 59.224 58.200 0.063 0.000 1.005 16 S CB -0.680 62.541 63.200 0.034 0.000 0.867 16 S HN 0.206 nan 8.310 nan 0.000 0.449 17 L N 1.719 122.943 121.223 0.001 0.000 2.042 17 L HA -0.036 4.305 4.340 0.002 0.000 0.210 17 L C 1.972 178.830 176.870 -0.019 0.000 1.076 17 L CA 1.610 56.435 54.840 -0.025 0.000 0.749 17 L CB -0.662 41.361 42.059 -0.059 0.000 0.893 17 L HN 0.304 nan 8.230 nan 0.000 0.432 18 L N -1.437 119.781 121.223 -0.008 0.000 2.156 18 L HA -0.133 4.208 4.340 0.002 0.000 0.208 18 L C 2.508 179.394 176.870 0.027 0.000 1.095 18 L CA 0.719 55.562 54.840 0.004 0.000 0.770 18 L CB -0.581 41.490 42.059 0.019 0.000 0.914 18 L HN 0.296 nan 8.230 nan 0.000 0.439 19 E N 0.713 120.940 120.200 0.045 0.000 2.049 19 E HA -0.265 4.086 4.350 0.002 0.000 0.198 19 E C 2.157 178.762 176.600 0.008 0.000 1.007 19 E CA 1.496 57.912 56.400 0.026 0.000 0.809 19 E CB -0.036 29.673 29.700 0.016 0.000 0.749 19 E HN 0.476 nan 8.360 nan 0.000 0.450 20 K N 0.033 120.435 120.400 0.003 0.000 2.057 20 K HA -0.027 4.294 4.320 0.002 0.000 0.207 20 K C 0.730 177.328 176.600 -0.005 0.000 1.049 20 K CA 0.799 57.084 56.287 -0.003 0.000 0.931 20 K CB 0.099 32.596 32.500 -0.006 0.000 0.714 20 K HN -0.134 nan 8.250 nan 0.000 0.440 21 S N 1.474 117.169 115.700 -0.007 0.000 2.279 21 S HA 0.164 4.635 4.470 0.002 0.000 0.176 21 S C -2.572 172.019 174.600 -0.014 0.000 1.554 21 S CA -0.987 57.206 58.200 -0.012 0.000 1.242 21 S CB 1.531 64.721 63.200 -0.017 0.000 1.163 21 S HN 0.071 nan 8.310 nan 0.000 0.449 22 P HA 0.074 nan 4.420 nan 0.000 0.235 22 P C -0.736 176.550 177.300 -0.023 0.000 1.670 22 P CA 0.162 63.257 63.100 -0.009 0.000 1.017 22 P CB -0.789 30.911 31.700 -0.001 0.000 1.945 23 T N 2.127 116.661 114.554 -0.033 0.000 3.077 23 T HA 0.148 4.499 4.350 0.002 0.000 0.359 23 T C 1.108 175.774 174.700 -0.055 0.000 1.108 23 T CA -0.369 61.707 62.100 -0.041 0.000 1.170 23 T CB 0.678 69.526 68.868 -0.033 0.000 1.045 23 T HN 0.093 nan 8.240 nan 0.000 0.505 24 L N 2.346 123.527 121.223 -0.069 0.000 2.089 24 L HA -0.173 4.168 4.340 0.002 0.000 0.213 24 L C 2.227 179.047 176.870 -0.083 0.000 1.079 24 L CA 1.610 56.396 54.840 -0.090 0.000 0.758 24 L CB 0.074 42.070 42.059 -0.104 0.000 0.891 24 L HN 0.509 nan 8.230 nan 0.000 0.433 25 E N -0.217 119.943 120.200 -0.067 0.000 2.331 25 E HA -0.273 4.078 4.350 0.002 0.000 0.199 25 E C 1.805 178.373 176.600 -0.053 0.000 1.008 25 E CA 1.142 57.508 56.400 -0.056 0.000 0.843 25 E CB -0.278 29.395 29.700 -0.045 0.000 0.761 25 E HN 0.718 nan 8.360 nan 0.000 0.507 26 Q N 0.008 119.775 119.800 -0.055 0.000 2.319 26 Q HA 0.118 4.459 4.340 0.002 0.000 0.202 26 Q C 0.113 176.076 176.000 -0.062 0.000 0.896 26 Q CA -0.337 55.436 55.803 -0.050 0.000 0.942 26 Q CB 0.330 29.043 28.738 -0.042 0.000 1.083 26 Q HN 0.054 nan 8.270 nan 0.000 0.510 27 L N 1.888 123.062 121.223 -0.081 0.000 2.315 27 L HA 0.148 4.488 4.340 0.002 0.000 0.283 27 L C -0.038 176.773 176.870 -0.099 0.000 1.089 27 L CA 0.245 55.022 54.840 -0.105 0.000 0.833 27 L CB 0.658 42.630 42.059 -0.145 0.000 1.170 27 L HN 0.009 nan 8.230 nan 0.000 0.442 31 K N 0.845 121.213 120.400 -0.053 0.000 2.116 31 K HA 0.074 4.395 4.320 0.002 0.000 0.203 31 K C 1.739 178.299 176.600 -0.067 0.000 1.052 31 K CA 1.243 57.498 56.287 -0.053 0.000 0.952 31 K CB 0.243 32.709 32.500 -0.056 0.000 0.729 31 K HN -0.090 nan 8.250 nan 0.000 0.446 32 V N 1.462 121.319 119.914 -0.096 0.000 2.343 32 V HA -0.270 3.851 4.120 0.002 0.000 0.247 32 V C 2.316 178.362 176.094 -0.079 0.000 1.051 32 V CA 2.086 64.322 62.300 -0.108 0.000 1.036 32 V CB -0.618 31.109 31.823 -0.160 0.000 0.654 32 V HN 0.352 nan 8.190 nan 0.000 0.451 33 A N 0.087 122.864 122.820 -0.072 0.000 1.883 33 A HA -0.305 4.016 4.320 0.002 0.000 0.217 33 A C 2.228 179.796 177.584 -0.028 0.000 1.186 33 A CA 2.461 54.473 52.037 -0.042 0.000 0.624 33 A CB -0.561 18.423 19.000 -0.027 0.000 0.822 33 A HN 0.475 nan 8.150 nan 0.000 0.444 34 K N -0.347 120.037 120.400 -0.027 0.000 2.063 34 K HA -0.224 4.097 4.320 0.002 0.000 0.208 34 K C 2.191 178.778 176.600 -0.021 0.000 1.048 34 K CA 2.039 58.315 56.287 -0.019 0.000 0.928 34 K CB -0.352 32.136 32.500 -0.019 0.000 0.713 34 K HN 0.441 nan 8.250 nan 0.000 0.442 35 Q N -0.348 119.434 119.800 -0.030 0.000 2.181 35 Q HA -0.078 4.263 4.340 0.002 0.000 0.205 35 Q C 1.445 177.431 176.000 -0.023 0.000 0.980 35 Q CA 1.399 57.185 55.803 -0.028 0.000 0.862 35 Q CB -0.130 28.585 28.738 -0.039 0.000 0.905 35 Q HN 0.283 nan 8.270 nan 0.000 0.429 36 L N -1.402 119.805 121.223 -0.027 0.000 2.375 36 L HA 0.280 4.621 4.340 0.002 0.000 0.215 36 L C 1.278 178.141 176.870 -0.012 0.000 1.108 36 L CA 1.520 56.347 54.840 -0.022 0.000 0.830 36 L CB -0.645 41.395 42.059 -0.031 0.000 0.959 36 L HN 0.465 nan 8.230 nan 0.000 0.457 37 G N 0.039 108.833 108.800 -0.010 0.000 2.164 37 G HA2 -0.131 3.830 3.960 0.002 0.000 0.212 37 G HA3 -0.131 3.830 3.960 0.002 0.000 0.212 37 G C 0.120 175.022 174.900 0.002 0.000 1.031 37 G CA 0.320 45.418 45.100 -0.003 0.000 0.730 37 G HN 0.437 nan 8.290 nan 0.000 0.501 38 V N -4.302 115.613 119.914 0.003 0.000 3.167 38 V HA 0.903 5.024 4.120 0.002 0.000 0.310 38 V C -0.167 175.938 176.094 0.018 0.000 1.207 38 V CA -1.257 61.052 62.300 0.014 0.000 1.059 38 V CB 1.794 33.630 31.823 0.021 0.000 1.079 38 V HN 0.313 nan 8.190 nan 0.000 0.446 39 Q N 0.337 120.157 119.800 0.034 0.000 2.226 39 Q HA 0.663 5.004 4.340 0.002 0.000 0.256 39 Q C 1.351 177.388 176.000 0.063 0.000 0.962 39 Q CA -0.270 55.559 55.803 0.043 0.000 0.887 39 Q CB 2.064 30.832 28.738 0.050 0.000 1.282 39 Q HN 1.111 nan 8.270 nan 0.000 0.449 40 A N 3.287 126.146 122.820 0.064 0.000 1.923 40 A HA -0.245 4.076 4.320 0.002 0.000 0.222 40 A C -0.673 177.026 177.584 0.192 0.000 1.258 40 A CA 2.312 54.393 52.037 0.074 0.000 0.670 40 A CB -1.875 17.223 19.000 0.163 0.000 0.834 40 A HN 0.664 nan 8.150 nan 0.000 0.470 41 P HA -0.224 nan 4.420 nan 0.000 0.216 41 P C 1.792 179.277 177.300 0.308 0.000 1.157 41 P CA 2.237 65.536 63.100 0.333 0.000 0.880 41 P CB -0.206 31.607 31.700 0.188 0.000 0.791 42 A N -0.420 122.532 122.820 0.219 0.000 1.892 42 A HA -0.230 4.091 4.320 0.002 0.000 0.218 42 A C 2.133 179.950 177.584 0.389 0.000 1.188 42 A CA 1.851 54.044 52.037 0.260 0.000 0.631 42 A CB -1.625 17.479 19.000 0.172 0.000 0.822 42 A HN 0.057 nan 8.150 nan 0.000 0.447 43 I N -1.542 119.168 120.570 0.232 0.000 2.208 43 I HA -0.238 3.933 4.170 0.002 0.000 0.245 43 I C 2.315 178.603 176.117 0.285 0.000 1.097 43 I CA 1.419 62.834 61.300 0.191 0.000 1.363 43 I CB -1.753 36.203 38.000 -0.073 0.000 1.051 43 I HN 0.399 nan 8.210 nan 0.000 0.413 44 Y N -0.936 119.540 120.300 0.293 0.000 2.483 44 Y HA -0.249 4.302 4.550 0.002 0.000 0.291 44 Y C 2.336 178.376 175.900 0.233 0.000 1.143 44 Y CA 1.061 59.306 58.100 0.242 0.000 1.289 44 Y CB -0.758 37.802 38.460 0.167 0.000 0.983 44 Y HN 0.248 nan 8.280 nan 0.000 0.556 45 W N -1.022 120.419 121.300 0.235 0.000 2.519 45 W HA -0.171 4.490 4.660 0.002 0.000 0.266 45 W C 0.971 177.371 176.519 -0.198 0.000 1.253 45 W CA 1.224 58.573 57.345 0.007 0.000 1.274 45 W CB -0.495 28.927 29.460 -0.063 0.000 1.114 45 W HN 0.120 nan 8.180 nan 0.000 0.596 46 Y N -2.099 118.134 120.300 -0.111 0.000 2.479 46 Y HA 0.227 4.777 4.550 0.001 0.000 0.283 46 Y C 0.105 175.540 175.900 -0.775 0.000 1.109 46 Y CA 0.469 58.266 58.100 -0.506 0.000 1.239 46 Y CB -0.322 37.932 38.460 -0.344 0.000 1.108 46 Y HN -0.396 nan 8.280 nan 0.000 0.548 47 F N -0.543 119.462 119.950 0.093 0.000 2.557 47 F HA 0.375 4.902 4.527 0.001 0.000 0.316 47 F C 0.723 176.607 175.800 0.140 0.000 1.141 47 F CA -1.509 56.524 58.000 0.055 0.000 0.922 47 F CB 1.719 40.726 39.000 0.013 0.000 1.194 47 F HN -0.365 nan 8.300 nan 0.000 0.443 48 K N 1.347 121.896 120.400 0.249 0.000 2.442 48 K HA -0.043 4.278 4.320 0.002 0.000 0.198 48 K C -0.146 176.641 176.600 0.312 0.000 1.042 48 K CA 0.786 57.213 56.287 0.234 0.000 0.958 48 K CB -0.258 32.306 32.500 0.107 0.000 0.766 48 K HN 0.771 nan 8.250 nan 0.000 0.474 49 N N -2.285 116.611 118.700 0.326 0.000 3.717 49 N HA -0.055 4.686 4.740 0.002 0.000 0.239 49 N C -0.237 175.356 175.510 0.138 0.000 1.388 49 N CA -0.808 52.417 53.050 0.292 0.000 0.828 49 N CB 0.545 39.138 38.487 0.176 0.000 1.468 49 N HN -0.253 nan 8.380 nan 0.000 0.445 50 K N -0.803 119.638 120.400 0.069 0.000 2.097 50 K HA -0.195 4.126 4.320 0.002 0.000 0.206 50 K C 1.443 178.007 176.600 -0.060 0.000 1.049 50 K CA 1.803 58.061 56.287 -0.048 0.000 0.933 50 K CB -0.094 32.379 32.500 -0.045 0.000 0.717 50 K HN 0.510 nan 8.250 nan 0.000 0.442 51 Q N 0.470 120.266 119.800 -0.006 0.000 2.181 51 Q HA -0.097 4.244 4.340 0.002 0.000 0.205 51 Q C 1.641 177.645 176.000 0.008 0.000 0.980 51 Q CA 1.899 57.698 55.803 -0.007 0.000 0.862 51 Q CB -0.283 28.465 28.738 0.017 0.000 0.905 51 Q HN 0.428 nan 8.270 nan 0.000 0.429 52 A N -0.313 122.544 122.820 0.061 0.000 1.929 52 A HA -0.077 4.244 4.320 0.002 0.000 0.216 52 A C 1.930 179.585 177.584 0.120 0.000 1.176 52 A CA 1.219 53.343 52.037 0.145 0.000 0.628 52 A CB -0.658 18.499 19.000 0.262 0.000 0.816 52 A HN 0.456 nan 8.150 nan 0.000 0.444 53 L N -0.194 120.941 121.223 -0.148 0.000 2.056 53 L HA -0.058 4.283 4.340 0.002 0.000 0.207 53 L C 2.193 178.851 176.870 -0.354 0.000 1.078 53 L CA 1.571 56.031 54.840 -0.633 0.000 0.749 53 L CB -0.466 41.104 42.059 -0.816 0.000 0.901 53 L HN 0.387 nan 8.230 nan 0.000 0.433 54 L N -1.117 119.969 121.223 -0.230 0.000 2.027 54 L HA -0.184 4.157 4.340 0.002 0.000 0.206 54 L C 2.727 179.511 176.870 -0.143 0.000 1.074 54 L CA 0.861 55.586 54.840 -0.192 0.000 0.745 54 L CB -0.769 41.205 42.059 -0.141 0.000 0.898 54 L HN 0.303 nan 8.230 nan 0.000 0.433 55 Q N 0.085 119.839 119.800 -0.076 0.000 2.077 55 Q HA -0.100 4.241 4.340 0.002 0.000 0.206 55 Q C 1.393 177.308 176.000 -0.143 0.000 0.989 55 Q CA 1.041 56.809 55.803 -0.058 0.000 0.853 55 Q CB -0.504 28.253 28.738 0.032 0.000 0.907 55 Q HN 0.433 nan 8.270 nan 0.000 0.418 59 E N 0.821 120.551 120.200 -0.784 0.000 2.058 59 E HA -0.140 4.211 4.350 0.002 0.000 0.194 59 E C 2.114 178.631 176.600 -0.138 0.000 0.997 59 E CA 1.563 57.607 56.400 -0.593 0.000 0.801 59 E CB -0.181 29.295 29.700 -0.372 0.000 0.746 59 E HN 0.670 nan 8.360 nan 0.000 0.450 60 A N 1.006 123.791 122.820 -0.059 0.000 1.917 60 A HA -0.216 4.105 4.320 0.002 0.000 0.219 60 A C 2.145 179.714 177.584 -0.024 0.000 1.182 60 A CA 1.568 53.647 52.037 0.071 0.000 0.633 60 A CB -0.680 18.426 19.000 0.177 0.000 0.819 60 A HN 0.339 nan 8.150 nan 0.000 0.448 61 I N -1.158 119.254 120.570 -0.263 0.000 2.163 61 I HA -0.222 3.949 4.170 0.002 0.000 0.240 61 I C 2.562 178.647 176.117 -0.054 0.000 1.081 61 I CA 1.775 62.724 61.300 -0.586 0.000 1.353 61 I CB -0.332 37.403 38.000 -0.441 0.000 1.054 61 I HN 0.374 nan 8.210 nan 0.000 0.407 62 E N 1.164 121.448 120.200 0.140 0.000 2.118 62 E HA -0.238 4.113 4.350 0.002 0.000 0.195 62 E C 2.026 178.833 176.600 0.345 0.000 0.992 62 E CA 1.265 57.871 56.400 0.343 0.000 0.804 62 E CB -0.037 29.938 29.700 0.457 0.000 0.741 62 E HN 0.289 nan 8.360 nan 0.000 0.458 63 E N -0.374 119.977 120.200 0.252 0.000 2.209 63 E HA -0.200 4.151 4.350 0.002 0.000 0.196 63 E C 1.387 178.069 176.600 0.137 0.000 0.993 63 E CA 1.125 57.636 56.400 0.187 0.000 0.819 63 E CB -0.276 29.497 29.700 0.122 0.000 0.745 63 E HN 0.539 nan 8.360 nan 0.000 0.477 64 H N -1.352 117.819 119.070 0.168 0.000 2.539 64 H HA 0.092 4.648 4.556 0.001 0.000 0.267 64 H C -0.104 175.326 175.328 0.170 0.000 0.982 64 H CA -0.308 55.850 56.048 0.184 0.000 1.146 64 H CB -0.349 29.594 29.762 0.302 0.000 1.382 64 H HN -0.001 nan 8.280 nan 0.000 0.577 65 F N 2.703 122.743 119.950 0.150 0.000 2.541 65 F HA 0.070 4.598 4.527 0.001 0.000 0.378 65 F C 0.128 175.894 175.800 -0.057 0.000 1.068 65 F CA -0.756 57.251 58.000 0.011 0.000 1.199 65 F CB 0.508 39.504 39.000 -0.006 0.000 1.091 65 F HN 0.010 nan 8.300 nan 0.000 0.555 66 Q N 5.609 124.942 119.800 -0.778 0.000 2.296 66 Q HA 0.055 4.396 4.340 0.002 0.000 0.263 66 Q C -0.078 175.369 176.000 -0.922 0.000 1.026 66 Q CA -0.107 55.316 55.803 -0.632 0.000 0.912 66 Q CB 0.503 28.956 28.738 -0.475 0.000 1.198 66 Q HN 0.562 nan 8.270 nan 0.000 0.407 67 E N 4.650 124.592 120.200 -0.431 0.000 2.417 67 E HA 0.074 4.425 4.350 0.002 0.000 0.261 67 E C -1.893 174.483 176.600 -0.374 0.000 1.000 67 E CA -1.220 55.005 56.400 -0.291 0.000 0.919 67 E CB 0.079 29.738 29.700 -0.068 0.000 0.955 67 E HN 0.366 nan 8.360 nan 0.000 0.455 68 P HA 0.205 nan 4.420 nan 0.000 0.276 68 P C -1.116 176.031 177.300 -0.254 0.000 1.244 68 P CA -0.573 62.275 63.100 -0.420 0.000 0.801 68 P CB 0.952 32.279 31.700 -0.622 0.000 1.006 69 A N 3.508 126.222 122.820 -0.177 0.000 2.260 69 A HA 0.490 4.811 4.320 0.002 0.000 0.312 69 A C 0.017 177.558 177.584 -0.072 0.000 1.321 69 A CA -0.499 51.478 52.037 -0.100 0.000 0.928 69 A CB -0.331 18.623 19.000 -0.077 0.000 1.158 69 A HN 0.363 nan 8.150 nan 0.000 0.542 70 L N 1.968 123.170 121.223 -0.035 0.000 2.375 70 L HA 0.451 4.792 4.340 0.002 0.000 0.268 70 L C 1.193 178.078 176.870 0.025 0.000 1.058 70 L CA -0.596 54.251 54.840 0.012 0.000 0.803 70 L CB 0.717 42.814 42.059 0.064 0.000 1.212 70 L HN 0.886 nan 8.230 nan 0.000 0.451 71 C N -2.840 116.484 119.300 0.040 0.000 3.491 71 C HA 0.616 5.077 4.460 0.002 0.000 0.298 71 C C 1.127 176.150 174.990 0.056 0.000 1.424 71 C CA 0.037 59.076 59.018 0.036 0.000 1.772 71 C CB 0.221 27.974 27.740 0.021 0.000 2.447 71 C HN 1.082 nan 8.230 nan 0.000 0.670 72 G N 0.922 109.772 108.800 0.084 0.000 2.176 72 G HA2 -0.164 3.797 3.960 0.002 0.000 0.232 72 G HA3 -0.164 3.797 3.960 0.002 0.000 0.232 72 G C -0.408 174.572 174.900 0.135 0.000 0.986 72 G CA 0.168 45.332 45.100 0.106 0.000 0.643 72 G HN 0.685 nan 8.290 nan 0.000 0.522 73 E N 0.898 121.165 120.200 0.112 0.000 2.174 73 E HA 0.313 4.664 4.350 0.002 0.000 0.282 73 E C 1.448 178.137 176.600 0.149 0.000 0.992 73 E CA -0.650 55.812 56.400 0.105 0.000 0.803 73 E CB 0.404 30.109 29.700 0.008 0.000 1.090 73 E HN 0.469 nan 8.360 nan 0.000 0.396 74 W N 4.670 126.072 121.300 0.171 0.000 2.358 74 W HA -0.280 4.381 4.660 0.001 0.000 0.303 74 W C 1.178 177.811 176.519 0.189 0.000 1.208 74 W CA 0.814 58.269 57.345 0.184 0.000 1.274 74 W CB -0.786 28.817 29.460 0.238 0.000 1.138 74 W HN 0.655 nan 8.180 nan 0.000 0.515 75 Y N 2.372 122.098 120.300 -0.956 0.000 2.114 75 Y HA -0.238 4.313 4.550 0.002 0.000 0.284 75 Y C 3.283 178.985 175.900 -0.330 0.000 1.143 75 Y CA 3.271 60.808 58.100 -0.938 0.000 1.135 75 Y CB -0.977 36.769 38.460 -1.190 0.000 0.980 75 Y HN 0.007 nan 8.280 nan 0.000 0.499 76 S N -0.293 115.431 115.700 0.040 0.000 2.356 76 S HA -0.184 4.287 4.470 0.002 0.000 0.223 76 S C 1.717 176.349 174.600 0.053 0.000 1.032 76 S CA 1.782 60.020 58.200 0.064 0.000 1.005 76 S CB -0.535 62.680 63.200 0.025 0.000 0.867 76 S HN 0.587 nan 8.310 nan 0.000 0.449 77 D N 0.971 121.426 120.400 0.091 0.000 2.144 77 D HA -0.055 4.586 4.640 0.002 0.000 0.199 77 D C 1.845 178.293 176.300 0.247 0.000 0.984 77 D CA 0.682 54.772 54.000 0.151 0.000 0.834 77 D CB -0.490 40.433 40.800 0.205 0.000 0.955 77 D HN 0.331 nan 8.370 nan 0.000 0.465 78 L N 0.568 121.917 121.223 0.210 0.000 2.201 78 L HA -0.016 4.325 4.340 0.002 0.000 0.212 78 L C 2.088 179.039 176.870 0.136 0.000 1.105 78 L CA 0.876 55.841 54.840 0.208 0.000 0.775 78 L CB -0.152 41.988 42.059 0.136 0.000 0.913 78 L HN 0.035 nan 8.230 nan 0.000 0.440 79 L N -1.385 119.851 121.223 0.023 0.000 2.109 79 L HA -0.105 4.236 4.340 0.002 0.000 0.207 79 L C 2.458 179.361 176.870 0.055 0.000 1.086 79 L CA 1.195 56.020 54.840 -0.025 0.000 0.760 79 L CB -0.359 41.648 42.059 -0.086 0.000 0.910 79 L HN 0.358 nan 8.230 nan 0.000 0.437 80 A N 0.133 122.987 122.820 0.056 0.000 1.902 80 A HA -0.182 4.139 4.320 0.002 0.000 0.217 80 A C 1.109 178.702 177.584 0.015 0.000 1.181 80 A CA 0.718 52.750 52.037 -0.008 0.000 0.623 80 A CB -0.697 18.255 19.000 -0.081 0.000 0.818 80 A HN 0.277 nan 8.150 nan 0.000 0.443 84 N N 0.563 119.302 118.700 0.065 0.000 2.244 84 N HA -0.071 4.670 4.740 0.002 0.000 0.183 84 N C 1.267 176.768 175.510 -0.014 0.000 1.016 84 N CA 1.071 54.037 53.050 -0.140 0.000 0.866 84 N CB -0.089 38.067 38.487 -0.551 0.000 0.980 84 N HN 0.149 nan 8.380 nan 0.000 0.430 85 Y N -0.758 119.701 120.300 0.265 0.000 2.373 85 Y HA -0.067 4.484 4.550 0.001 0.000 0.293 85 Y C 1.989 177.763 175.900 -0.210 0.000 1.129 85 Y CA 0.436 58.567 58.100 0.052 0.000 1.226 85 Y CB -0.502 37.988 38.460 0.051 0.000 1.000 85 Y HN 0.146 nan 8.280 nan 0.000 0.549 86 Y N 0.825 121.161 120.300 0.060 0.000 2.263 86 Y HA -0.184 4.367 4.550 0.002 0.000 0.292 86 Y C 1.862 177.769 175.900 0.010 0.000 1.130 86 Y CA 1.691 59.767 58.100 -0.039 0.000 1.179 86 Y CB -0.258 38.171 38.460 -0.052 0.000 0.998 86 Y HN 0.024 nan 8.280 nan 0.000 0.532 87 D N 0.140 120.666 120.400 0.211 0.000 2.117 87 D HA -0.169 4.472 4.640 0.002 0.000 0.198 87 D C 2.152 178.483 176.300 0.052 0.000 0.982 87 D CA 1.213 55.286 54.000 0.123 0.000 0.828 87 D CB -0.515 40.323 40.800 0.064 0.000 0.967 87 D HN 0.381 nan 8.370 nan 0.000 0.464 88 L N 0.307 121.549 121.223 0.032 0.000 2.083 88 L HA -0.189 4.152 4.340 0.002 0.000 0.209 88 L C 1.611 178.649 176.870 0.279 0.000 1.083 88 L CA 1.569 56.489 54.840 0.133 0.000 0.752 88 L CB -0.715 41.419 42.059 0.126 0.000 0.899 88 L HN 0.030 nan 8.230 nan 0.000 0.433 89 Y N -0.739 119.635 120.300 0.123 0.000 2.578 89 Y HA 0.054 4.605 4.550 0.001 0.000 0.297 89 Y C 2.153 178.022 175.900 -0.052 0.000 1.176 89 Y CA 0.061 58.184 58.100 0.039 0.000 1.315 89 Y CB -0.582 37.862 38.460 -0.027 0.000 1.031 89 Y HN 0.381 nan 8.280 nan 0.000 0.524 90 Q N -0.569 119.266 119.800 0.058 0.000 2.384 90 Q HA 0.030 4.371 4.340 0.002 0.000 0.207 90 Q C 1.328 177.322 176.000 -0.010 0.000 0.904 90 Q CA 0.452 56.239 55.803 -0.026 0.000 0.933 90 Q CB 0.289 28.992 28.738 -0.058 0.000 1.077 90 Q HN 0.507 nan 8.270 nan 0.000 0.522 91 Q N -0.608 119.210 119.800 0.029 0.000 2.402 91 Q HA 0.165 4.506 4.340 0.002 0.000 0.206 91 Q C -0.081 175.642 176.000 -0.461 0.000 0.919 91 Q CA 0.442 56.136 55.803 -0.183 0.000 0.923 91 Q CB 0.471 29.106 28.738 -0.173 0.000 1.048 91 Q HN 0.179 nan 8.270 nan 0.000 0.515 92 F N 1.146 121.031 119.950 -0.107 0.000 2.540 92 F HA 0.428 4.956 4.527 0.001 0.000 0.317 92 F C -2.199 173.577 175.800 -0.039 0.000 1.104 92 F CA -2.933 54.962 58.000 -0.175 0.000 0.913 92 F CB 1.523 40.366 39.000 -0.263 0.000 1.170 92 F HN -0.232 nan 8.300 nan 0.000 0.450 93 P HA 0.199 nan 4.420 nan 0.000 0.276 93 P C -0.334 177.069 177.300 0.172 0.000 1.230 93 P CA -0.216 62.972 63.100 0.146 0.000 0.776 93 P CB 0.581 32.367 31.700 0.142 0.000 0.888 94 C N 1.885 121.216 119.300 0.052 0.000 4.397 94 C HA -0.158 4.303 4.460 0.002 0.000 0.291 94 C C 2.157 177.110 174.990 -0.062 0.000 1.408 94 C CA 0.575 59.581 59.018 -0.020 0.000 1.971 94 C CB -2.879 24.848 27.740 -0.022 0.000 1.258 94 C HN 0.752 nan 8.230 nan 0.000 0.795 95 A N -0.394 122.394 122.820 -0.054 0.000 1.948 95 A HA -0.067 4.254 4.320 0.002 0.000 0.220 95 A C 1.973 179.257 177.584 -0.501 0.000 1.177 95 A CA 2.467 54.401 52.037 -0.171 0.000 0.636 95 A CB -0.323 18.632 19.000 -0.075 0.000 0.815 95 A HN 0.750 nan 8.150 nan 0.000 0.449 96 V N -0.321 119.229 119.914 -0.608 0.000 2.261 96 V HA -0.244 3.877 4.120 0.002 0.000 0.246 96 V C 3.084 178.804 176.094 -0.622 0.000 1.047 96 V CA 2.018 63.834 62.300 -0.807 0.000 1.015 96 V CB -1.261 30.215 31.823 -0.577 0.000 0.642 96 V HN 0.629 nan 8.190 nan 0.000 0.446 97 A N -0.277 122.320 122.820 -0.372 0.000 1.940 97 A HA -0.201 4.120 4.320 0.002 0.000 0.219 97 A C 2.170 179.613 177.584 -0.235 0.000 1.176 97 A CA 2.053 53.932 52.037 -0.264 0.000 0.631 97 A CB -0.592 18.303 19.000 -0.174 0.000 0.814 97 A HN 0.536 nan 8.150 nan 0.000 0.446 98 I N -0.836 119.602 120.570 -0.220 0.000 2.202 98 I HA -0.190 3.981 4.170 0.002 0.000 0.242 98 I C 2.613 178.638 176.117 -0.153 0.000 1.091 98 I CA 1.507 62.707 61.300 -0.167 0.000 1.368 98 I CB -0.286 37.640 38.000 -0.123 0.000 1.058 98 I HN 0.329 nan 8.210 nan 0.000 0.410 99 E N 1.408 121.481 120.200 -0.212 0.000 2.204 99 E HA -0.153 4.198 4.350 0.002 0.000 0.194 99 E C 2.144 178.658 176.600 -0.143 0.000 0.989 99 E CA 1.172 57.496 56.400 -0.128 0.000 0.824 99 E CB -0.019 29.583 29.700 -0.162 0.000 0.756 99 E HN 0.512 nan 8.360 nan 0.000 0.477 100 I N 0.336 120.745 120.570 -0.270 0.000 2.439 100 I HA -0.192 3.979 4.170 0.002 0.000 0.251 100 I C 1.704 177.765 176.117 -0.093 0.000 1.139 100 I CA 0.816 62.001 61.300 -0.191 0.000 1.438 100 I CB -0.018 37.817 38.000 -0.275 0.000 1.085 100 I HN 0.008 nan 8.210 nan 0.000 0.427 101 Q N 0.483 120.225 119.800 -0.097 0.000 2.204 101 Q HA 0.101 4.442 4.340 0.002 0.000 0.209 101 Q C -0.054 175.927 176.000 -0.033 0.000 0.861 101 Q CA 0.001 55.767 55.803 -0.062 0.000 0.971 101 Q CB 0.495 29.185 28.738 -0.079 0.000 1.095 101 Q HN 0.465 nan 8.270 nan 0.000 0.486 102 T N -2.816 111.734 114.554 -0.006 0.000 2.906 102 T HA 0.585 4.936 4.350 0.002 0.000 0.295 102 T C -0.131 174.616 174.700 0.078 0.000 1.075 102 T CA -0.970 61.154 62.100 0.041 0.000 1.005 102 T CB 1.753 70.659 68.868 0.064 0.000 1.136 102 T HN -0.013 nan 8.240 nan 0.000 0.498 103 V N -0.758 119.213 119.914 0.095 0.000 2.567 103 V HA 0.655 4.776 4.120 0.002 0.000 0.289 103 V C -2.407 173.747 176.094 0.101 0.000 1.049 103 V CA -2.440 59.905 62.300 0.075 0.000 0.969 103 V CB 0.714 32.568 31.823 0.053 0.000 0.995 103 V HN 0.852 nan 8.190 nan 0.000 0.471 104 P HA 0.307 nan 4.420 nan 0.000 0.237 104 P C 0.303 177.444 177.300 -0.265 0.000 1.788 104 P CA 0.064 63.006 63.100 -0.264 0.000 1.061 104 P CB 0.854 32.413 31.700 -0.234 0.000 1.967 105 A N 2.582 125.337 122.820 -0.108 0.000 2.252 105 A HA 0.141 4.462 4.320 0.002 0.000 0.213 105 A C 0.516 178.111 177.584 0.019 0.000 1.188 105 A CA -0.091 51.937 52.037 -0.016 0.000 0.863 105 A CB -0.538 18.507 19.000 0.076 0.000 0.893 105 A HN 0.419 nan 8.150 nan 0.000 0.495 106 Y N -2.429 117.876 120.300 0.008 0.000 2.309 106 Y HA 0.540 5.091 4.550 0.002 0.000 0.327 106 Y C -1.812 174.080 175.900 -0.013 0.000 1.172 106 Y CA -3.615 54.489 58.100 0.006 0.000 1.280 106 Y CB -0.466 38.006 38.460 0.020 0.000 1.234 106 Y HN -0.084 nan 8.280 nan 0.000 0.512 107 P HA -0.268 nan 4.420 nan 0.000 0.216 107 P C 1.485 178.732 177.300 -0.089 0.000 1.167 107 P CA 2.106 65.196 63.100 -0.017 0.000 0.914 107 P CB 0.246 31.960 31.700 0.024 0.000 0.793 108 Q N -0.954 118.821 119.800 -0.041 0.000 2.096 108 Q HA -0.240 4.101 4.340 0.002 0.000 0.208 108 Q C 2.313 178.072 176.000 -0.402 0.000 0.993 108 Q CA 1.708 57.390 55.803 -0.202 0.000 0.862 108 Q CB -0.953 27.796 28.738 0.019 0.000 0.915 108 Q HN 0.137 nan 8.270 nan 0.000 0.416 109 R N 0.754 121.115 120.500 -0.232 0.000 2.082 109 R HA -0.072 4.269 4.340 0.002 0.000 0.234 109 R C 2.445 178.600 176.300 -0.241 0.000 1.136 109 R CA 1.327 57.262 56.100 -0.276 0.000 0.935 109 R CB -0.847 29.027 30.300 -0.711 0.000 0.842 109 R HN 0.271 nan 8.270 nan 0.000 0.430 110 L N 0.122 121.188 121.223 -0.262 0.000 2.043 110 L HA -0.228 4.113 4.340 0.002 0.000 0.212 110 L C 2.638 179.441 176.870 -0.112 0.000 1.075 110 L CA 1.892 56.634 54.840 -0.164 0.000 0.752 110 L CB -0.437 41.541 42.059 -0.136 0.000 0.891 110 L HN 0.230 nan 8.230 nan 0.000 0.432 111 R N -1.073 119.343 120.500 -0.141 0.000 2.081 111 R HA -0.137 4.204 4.340 0.002 0.000 0.235 111 R C 2.186 178.502 176.300 0.026 0.000 1.131 111 R CA 1.511 57.566 56.100 -0.075 0.000 0.960 111 R CB -0.508 29.727 30.300 -0.108 0.000 0.856 111 R HN 0.553 nan 8.270 nan 0.000 0.436 112 H N 0.136 119.203 119.070 -0.005 0.000 2.363 112 H HA -0.021 4.536 4.556 0.001 0.000 0.301 112 H C 2.226 177.446 175.328 -0.179 0.000 1.074 112 H CA 0.890 56.917 56.048 -0.035 0.000 1.354 112 H CB 0.088 29.826 29.762 -0.039 0.000 1.397 112 H HN 0.066 nan 8.280 nan 0.000 0.516 113 L N 0.735 121.944 121.223 -0.024 0.000 2.017 113 L HA -0.207 4.134 4.340 0.002 0.000 0.208 113 L C 2.527 179.334 176.870 -0.105 0.000 1.073 113 L CA 1.099 55.876 54.840 -0.106 0.000 0.745 113 L CB -0.442 41.558 42.059 -0.098 0.000 0.894 113 L HN 0.452 nan 8.230 nan 0.000 0.432 114 N N 0.436 119.098 118.700 -0.062 0.000 2.223 114 N HA -0.170 4.571 4.740 0.002 0.000 0.185 114 N C 0.996 176.487 175.510 -0.032 0.000 1.016 114 N CA 0.519 53.546 53.050 -0.039 0.000 0.863 114 N CB 0.212 38.687 38.487 -0.020 0.000 0.983 114 N HN 0.535 nan 8.380 nan 0.000 0.429 119 I N 1.804 122.426 120.570 0.086 0.000 2.163 119 I HA -0.048 4.122 4.170 0.002 0.000 0.243 119 I C 2.725 178.954 176.117 0.186 0.000 1.085 119 I CA 1.299 62.696 61.300 0.162 0.000 1.347 119 I CB -1.161 36.953 38.000 0.192 0.000 1.044 119 I HN 0.169 nan 8.210 nan 0.000 0.408 120 L N -0.276 121.013 121.223 0.110 0.000 2.023 120 L HA -0.119 4.222 4.340 0.002 0.000 0.205 120 L C 2.830 179.817 176.870 0.194 0.000 1.073 120 L CA 0.974 55.883 54.840 0.115 0.000 0.745 120 L CB -0.667 41.337 42.059 -0.091 0.000 0.900 120 L HN 0.135 nan 8.230 nan 0.000 0.435 121 R N 0.597 121.161 120.500 0.106 0.000 2.091 121 R HA -0.185 4.156 4.340 0.002 0.000 0.238 121 R C 2.041 178.375 176.300 0.057 0.000 1.136 121 R CA 1.511 57.656 56.100 0.076 0.000 0.959 121 R CB -0.446 29.881 30.300 0.046 0.000 0.856 121 R HN 0.519 nan 8.270 nan 0.000 0.437 122 E N 0.001 120.243 120.200 0.071 0.000 2.274 122 E HA -0.061 4.290 4.350 0.002 0.000 0.194 122 E C 1.599 178.233 176.600 0.057 0.000 0.996 122 E CA 0.793 57.231 56.400 0.062 0.000 0.840 122 E CB 0.063 29.811 29.700 0.081 0.000 0.772 122 E HN 0.301 nan 8.360 nan 0.000 0.491 123 A N 0.071 122.939 122.820 0.079 0.000 2.208 123 A HA 0.241 4.562 4.320 0.002 0.000 0.209 123 A C 1.712 179.187 177.584 -0.182 0.000 1.161 123 A CA 0.891 52.942 52.037 0.024 0.000 0.782 123 A CB -0.064 18.983 19.000 0.078 0.000 0.816 123 A HN 0.334 nan 8.150 nan 0.000 0.477 124 G N -2.231 106.477 108.800 -0.153 0.000 2.184 124 G HA2 -0.186 3.775 3.960 0.002 0.000 0.206 124 G HA3 -0.186 3.775 3.960 0.002 0.000 0.206 124 G C -0.051 174.644 174.900 -0.342 0.000 0.995 124 G CA -0.206 44.741 45.100 -0.255 0.000 0.651 124 G HN 0.268 nan 8.290 nan 0.000 0.511 125 F N 3.299 123.144 119.950 -0.176 0.000 2.495 125 F HA 0.480 5.008 4.527 0.002 0.000 0.365 125 F C 1.669 177.410 175.800 -0.098 0.000 1.090 125 F CA 0.263 58.163 58.000 -0.166 0.000 1.235 125 F CB 0.938 39.808 39.000 -0.217 0.000 1.119 125 F HN 0.290 nan 8.300 nan 0.000 0.562 126 S N 3.652 119.395 115.700 0.071 0.000 2.563 126 S HA 0.002 4.473 4.470 0.002 0.000 0.269 126 S C -1.860 172.775 174.600 0.058 0.000 1.364 126 S CA -0.943 57.281 58.200 0.040 0.000 1.010 126 S CB 0.423 63.638 63.200 0.026 0.000 0.877 126 S HN 0.425 nan 8.310 nan 0.000 0.549 127 P HA -0.078 nan 4.420 nan 0.000 0.216 127 P C 0.705 178.030 177.300 0.041 0.000 1.153 127 P CA 1.499 64.615 63.100 0.027 0.000 0.848 127 P CB -0.058 31.643 31.700 0.002 0.000 0.787 131 H N 1.722 120.754 119.070 -0.062 0.000 2.321 131 H HA 0.140 4.697 4.556 0.002 0.000 0.300 131 H C 2.127 177.401 175.328 -0.091 0.000 1.087 131 H CA 1.956 57.960 56.048 -0.073 0.000 1.319 131 H CB -0.237 29.497 29.762 -0.047 0.000 1.379 131 H HN 0.194 nan 8.280 nan 0.000 0.501 132 L N 0.387 121.613 121.223 0.004 0.000 2.083 132 L HA -0.018 4.323 4.340 0.002 0.000 0.209 132 L C 2.357 179.154 176.870 -0.121 0.000 1.083 132 L CA 1.994 56.804 54.840 -0.050 0.000 0.752 132 L CB -1.244 40.852 42.059 0.061 0.000 0.899 132 L HN 0.411 nan 8.230 nan 0.000 0.433 133 A N -1.119 121.650 122.820 -0.085 0.000 1.855 133 A HA -0.097 4.224 4.320 0.002 0.000 0.215 133 A C 2.234 179.651 177.584 -0.280 0.000 1.191 133 A CA 1.827 53.810 52.037 -0.089 0.000 0.613 133 A CB -1.093 17.868 19.000 -0.065 0.000 0.829 133 A HN 0.273 nan 8.150 nan 0.000 0.442 134 V N 0.841 120.591 119.914 -0.273 0.000 2.343 134 V HA -0.245 3.876 4.120 0.002 0.000 0.247 134 V C 2.996 178.837 176.094 -0.421 0.000 1.051 134 V CA 2.502 64.616 62.300 -0.311 0.000 1.036 134 V CB -1.396 30.271 31.823 -0.260 0.000 0.654 134 V HN 0.854 nan 8.190 nan 0.000 0.451 135 T N -3.518 110.722 114.554 -0.524 0.000 2.942 135 T HA -0.100 4.251 4.350 0.002 0.000 0.265 135 T C 1.940 176.054 174.700 -0.977 0.000 1.062 135 T CA 1.467 63.140 62.100 -0.712 0.000 1.139 135 T CB -0.231 68.195 68.868 -0.737 0.000 0.883 135 T HN 0.353 nan 8.240 nan 0.000 0.468 136 S N 1.177 116.466 115.700 -0.686 0.000 2.406 136 S HA 0.228 4.699 4.470 0.002 0.000 0.228 136 S C 1.873 176.148 174.600 -0.543 0.000 1.020 136 S CA 0.576 58.444 58.200 -0.553 0.000 0.965 136 S CB -0.426 62.541 63.200 -0.388 0.000 0.798 136 S HN 0.422 nan 8.310 nan 0.000 0.488 137 L N 1.138 122.015 121.223 -0.577 0.000 2.109 137 L HA -0.078 4.263 4.340 0.002 0.000 0.207 137 L C 2.723 179.400 176.870 -0.322 0.000 1.086 137 L CA 0.876 55.459 54.840 -0.429 0.000 0.760 137 L CB -0.431 41.419 42.059 -0.348 0.000 0.910 137 L HN 0.262 nan 8.230 nan 0.000 0.437 138 Q N -0.501 118.998 119.800 -0.502 0.000 2.119 138 Q HA -0.195 4.146 4.340 0.002 0.000 0.201 138 Q C 2.063 177.431 176.000 -1.053 0.000 0.972 138 Q CA 1.548 56.861 55.803 -0.817 0.000 0.847 138 Q CB -0.347 27.885 28.738 -0.843 0.000 0.903 138 Q HN 0.680 nan 8.270 nan 0.000 0.433 139 H N 0.043 118.735 119.070 -0.629 0.000 2.387 139 H HA -0.128 4.429 4.556 0.002 0.000 0.299 139 H C 2.156 177.388 175.328 -0.160 0.000 1.090 139 H CA 0.717 56.566 56.048 -0.332 0.000 1.332 139 H CB 0.179 29.842 29.762 -0.165 0.000 1.386 139 H HN 0.068 nan 8.280 nan 0.000 0.516 140 L N 1.013 122.231 121.223 -0.007 0.000 1.994 140 L HA -0.158 4.183 4.340 0.002 0.000 0.208 140 L C 2.253 179.240 176.870 0.194 0.000 1.071 140 L CA 1.349 56.248 54.840 0.099 0.000 0.745 140 L CB -0.868 41.236 42.059 0.075 0.000 0.892 140 L HN 0.218 nan 8.230 nan 0.000 0.431 141 L N -1.020 120.317 121.223 0.190 0.000 2.012 141 L HA -0.194 4.147 4.340 0.002 0.000 0.210 141 L C 2.339 179.328 176.870 0.198 0.000 1.073 141 L CA 1.800 56.703 54.840 0.106 0.000 0.748 141 L CB -0.911 41.177 42.059 0.048 0.000 0.891 141 L HN 0.217 nan 8.230 nan 0.000 0.431 142 F N 0.508 120.488 119.950 0.050 0.000 2.069 142 F HA 0.040 4.568 4.527 0.002 0.000 0.298 142 F C 2.019 177.808 175.800 -0.018 0.000 1.113 142 F CA 0.269 58.257 58.000 -0.021 0.000 1.214 142 F CB -2.014 36.977 39.000 -0.015 0.000 0.978 142 F HN 0.164 nan 8.300 nan 0.000 0.474 148 A N 0.272 123.119 122.820 0.045 0.000 1.930 148 A HA -0.022 4.299 4.320 0.002 0.000 0.217 148 A C 2.084 179.687 177.584 0.032 0.000 1.175 148 A CA 2.452 54.518 52.037 0.049 0.000 0.627 148 A CB -0.901 18.138 19.000 0.065 0.000 0.815 148 A HN 0.349 nan 8.150 nan 0.000 0.443 149 T N 0.065 114.628 114.554 0.015 0.000 2.746 149 T HA -0.107 4.244 4.350 0.002 0.000 0.267 149 T C 1.828 176.533 174.700 0.009 0.000 1.039 149 T CA 1.532 63.635 62.100 0.006 0.000 1.142 149 T CB -0.199 68.662 68.868 -0.011 0.000 0.866 149 T HN 0.500 nan 8.240 nan 0.000 0.444 150 E N 0.990 121.196 120.200 0.010 0.000 2.072 150 E HA -0.107 4.244 4.350 0.002 0.000 0.191 150 E C 2.205 178.816 176.600 0.019 0.000 0.985 150 E CA 0.893 57.300 56.400 0.012 0.000 0.801 150 E CB -0.405 29.302 29.700 0.011 0.000 0.750 150 E HN 0.489 nan 8.360 nan 0.000 0.452 151 E N 1.937 122.151 120.200 0.023 0.000 2.065 151 E HA -0.262 4.089 4.350 0.002 0.000 0.201 151 E C 1.857 178.475 176.600 0.030 0.000 1.016 151 E CA 2.542 58.958 56.400 0.027 0.000 0.818 151 E CB -0.130 29.590 29.700 0.033 0.000 0.749 151 E HN 0.174 nan 8.360 nan 0.000 0.453 152 K N 0.329 120.748 120.400 0.033 0.000 2.211 152 K HA -0.171 4.150 4.320 0.002 0.000 0.203 152 K C 2.166 178.781 176.600 0.026 0.000 1.050 152 K CA 1.771 58.078 56.287 0.034 0.000 0.945 152 K CB -0.405 32.115 32.500 0.034 0.000 0.732 152 K HN 0.288 nan 8.250 nan 0.000 0.451 153 Q N 0.584 120.396 119.800 0.020 0.000 2.096 153 Q HA 0.062 4.402 4.340 0.002 0.000 0.197 153 Q C 1.969 177.981 176.000 0.020 0.000 0.964 153 Q CA 1.157 56.970 55.803 0.017 0.000 0.838 153 Q CB -0.036 28.709 28.738 0.012 0.000 0.906 153 Q HN 0.429 nan 8.270 nan 0.000 0.444 154 L N -0.309 120.927 121.223 0.022 0.000 2.093 154 L HA -0.141 4.200 4.340 0.002 0.000 0.208 154 L C 2.351 179.235 176.870 0.023 0.000 1.085 154 L CA 0.621 55.475 54.840 0.024 0.000 0.755 154 L CB -0.427 41.646 42.059 0.023 0.000 0.904 154 L HN 0.147 nan 8.230 nan 0.000 0.435 155 V N -0.812 119.118 119.914 0.026 0.000 2.332 155 V HA -0.316 3.805 4.120 0.002 0.000 0.248 155 V C 2.735 178.845 176.094 0.027 0.000 1.055 155 V CA 2.082 64.400 62.300 0.030 0.000 1.038 155 V CB -0.296 31.552 31.823 0.043 0.000 0.651 155 V HN 0.459 nan 8.190 nan 0.000 0.450 156 S N -0.888 114.827 115.700 0.024 0.000 2.348 156 S HA -0.268 4.203 4.470 0.002 0.000 0.221 156 S C 2.046 176.657 174.600 0.018 0.000 1.033 156 S CA 1.962 60.174 58.200 0.020 0.000 1.010 156 S CB -0.238 62.972 63.200 0.017 0.000 0.891 156 S HN 0.697 nan 8.310 nan 0.000 0.442 157 Q N 0.092 119.904 119.800 0.020 0.000 2.112 157 Q HA -0.121 4.220 4.340 0.002 0.000 0.206 157 Q C 2.295 178.308 176.000 0.022 0.000 0.987 157 Q CA 1.904 57.720 55.803 0.022 0.000 0.858 157 Q CB -0.464 28.290 28.738 0.028 0.000 0.905 157 Q HN 0.465 nan 8.270 nan 0.000 0.420 158 V N 1.376 121.302 119.914 0.020 0.000 2.220 158 V HA -0.290 3.831 4.120 0.002 0.000 0.246 158 V C 2.310 178.412 176.094 0.013 0.000 1.049 158 V CA 1.784 64.092 62.300 0.014 0.000 1.003 158 V CB -0.728 31.101 31.823 0.009 0.000 0.634 158 V HN 0.359 nan 8.190 nan 0.000 0.444 159 L N 0.253 121.485 121.223 0.015 0.000 2.021 159 L HA -0.249 4.092 4.340 0.002 0.000 0.215 159 L C 1.946 178.822 176.870 0.012 0.000 1.074 159 L CA 2.015 56.863 54.840 0.014 0.000 0.760 159 L CB -0.888 41.181 42.059 0.016 0.000 0.889 159 L HN 0.416 nan 8.230 nan 0.000 0.433 160 N N 0.108 118.815 118.700 0.012 0.000 2.567 160 N HA 0.065 4.806 4.740 0.002 0.000 0.195 160 N C 0.851 176.368 175.510 0.011 0.000 1.242 160 N CA 0.872 53.928 53.050 0.011 0.000 0.884 160 N CB 0.221 38.714 38.487 0.010 0.000 1.007 160 N HN 0.456 nan 8.380 nan 0.000 0.450 161 G N 0.180 108.987 108.800 0.012 0.000 2.164 161 G HA2 -0.234 3.727 3.960 0.002 0.000 0.212 161 G HA3 -0.234 3.727 3.960 0.002 0.000 0.212 161 G C -0.700 174.212 174.900 0.019 0.000 1.031 161 G CA -0.350 44.758 45.100 0.013 0.000 0.730 161 G HN 0.399 nan 8.290 nan 0.000 0.501 162 D N 0.505 120.920 120.400 0.024 0.000 2.374 162 D HA 0.258 4.899 4.640 0.002 0.000 0.240 162 D C 0.937 177.260 176.300 0.039 0.000 1.229 162 D CA -0.339 53.685 54.000 0.040 0.000 0.895 162 D CB 0.468 41.298 40.800 0.050 0.000 1.046 162 D HN 0.179 nan 8.370 nan 0.000 0.498 163 D N 2.886 123.313 120.400 0.045 0.000 2.144 163 D HA -0.205 4.436 4.640 0.002 0.000 0.200 163 D C 1.414 177.730 176.300 0.027 0.000 0.978 163 D CA 0.841 54.859 54.000 0.029 0.000 0.833 163 D CB -0.084 40.737 40.800 0.035 0.000 0.961 163 D HN 0.590 nan 8.370 nan 0.000 0.470 164 Y N 1.554 121.836 120.300 -0.030 0.000 2.089 164 Y HA -0.157 4.394 4.550 0.002 0.000 0.282 164 Y C 2.299 178.168 175.900 -0.052 0.000 1.139 164 Y CA 1.328 59.403 58.100 -0.042 0.000 1.123 164 Y CB -0.557 37.886 38.460 -0.028 0.000 0.980 164 Y HN -0.126 nan 8.280 nan 0.000 0.493 165 L N 0.318 121.513 121.223 -0.047 0.000 2.131 165 L HA -0.243 4.098 4.340 0.002 0.000 0.210 165 L C 2.619 179.400 176.870 -0.147 0.000 1.092 165 L CA 1.724 56.497 54.840 -0.112 0.000 0.759 165 L CB -0.502 41.569 42.059 0.020 0.000 0.903 165 L HN 0.204 nan 8.230 nan 0.000 0.435 166 K N 0.120 120.458 120.400 -0.102 0.000 2.097 166 K HA -0.248 4.073 4.320 0.002 0.000 0.206 166 K C 2.088 178.601 176.600 -0.145 0.000 1.049 166 K CA 1.513 57.748 56.287 -0.087 0.000 0.933 166 K CB 0.002 32.473 32.500 -0.049 0.000 0.717 166 K HN 0.293 nan 8.250 nan 0.000 0.442 167 E N 0.075 120.136 120.200 -0.233 0.000 2.072 167 E HA -0.222 4.129 4.350 0.002 0.000 0.191 167 E C 1.835 178.158 176.600 -0.462 0.000 0.985 167 E CA 1.021 57.217 56.400 -0.339 0.000 0.801 167 E CB 0.164 29.615 29.700 -0.415 0.000 0.750 167 E HN 0.310 nan 8.360 nan 0.000 0.452 168 Q N 0.345 119.862 119.800 -0.471 0.000 2.050 168 Q HA -0.112 4.229 4.340 0.002 0.000 0.202 168 Q C 2.493 178.422 176.000 -0.118 0.000 0.980 168 Q CA 1.159 56.758 55.803 -0.340 0.000 0.840 168 Q CB -0.596 27.945 28.738 -0.329 0.000 0.898 168 Q HN 0.257 nan 8.270 nan 0.000 0.424 169 V N 1.384 121.239 119.914 -0.099 0.000 2.392 169 V HA -0.253 3.868 4.120 0.002 0.000 0.249 169 V C 2.381 178.477 176.094 0.003 0.000 1.059 169 V CA 1.515 63.798 62.300 -0.027 0.000 1.051 169 V CB -0.663 31.143 31.823 -0.028 0.000 0.658 169 V HN 0.191 nan 8.190 nan 0.000 0.455 170 L N -0.901 120.308 121.223 -0.025 0.000 2.027 170 L HA -0.065 4.276 4.340 0.002 0.000 0.206 170 L C 1.672 178.603 176.870 0.102 0.000 1.074 170 L CA 1.575 56.426 54.840 0.017 0.000 0.745 170 L CB -0.621 41.432 42.059 -0.009 0.000 0.898 170 L HN 0.420 nan 8.230 nan 0.000 0.433 174 Q N 0.642 120.432 119.800 -0.017 0.000 2.079 174 Q HA -0.115 4.226 4.340 0.002 0.000 0.200 174 Q C 1.334 177.254 176.000 -0.132 0.000 0.974 174 Q CA 1.722 57.452 55.803 -0.121 0.000 0.840 174 Q CB 0.009 28.597 28.738 -0.250 0.000 0.898 174 Q HN 0.309 nan 8.270 nan 0.000 0.430 175 Y N -0.180 120.112 120.300 -0.014 0.000 2.145 175 Y HA -0.218 4.333 4.550 0.002 0.000 0.286 175 Y C 2.407 178.302 175.900 -0.007 0.000 1.145 175 Y CA 1.132 59.222 58.100 -0.016 0.000 1.148 175 Y CB -0.589 37.866 38.460 -0.008 0.000 0.981 175 Y HN -0.057 nan 8.280 nan 0.000 0.507 176 V N -0.838 119.176 119.914 0.165 0.000 2.278 176 V HA -0.365 3.756 4.120 0.002 0.000 0.251 176 V C 2.542 178.665 176.094 0.049 0.000 1.062 176 V CA 2.283 64.637 62.300 0.090 0.000 1.038 176 V CB -1.110 30.755 31.823 0.070 0.000 0.646 176 V HN 0.483 nan 8.190 nan 0.000 0.447 177 S N -0.612 115.106 115.700 0.030 0.000 2.357 177 S HA -0.203 4.268 4.470 0.002 0.000 0.221 177 S C 1.770 176.370 174.600 -0.000 0.000 1.031 177 S CA 1.570 59.772 58.200 0.003 0.000 0.982 177 S CB -0.444 62.749 63.200 -0.012 0.000 0.853 177 S HN 0.664 nan 8.310 nan 0.000 0.458 178 D N 1.569 121.968 120.400 -0.001 0.000 2.178 178 D HA -0.032 4.609 4.640 0.002 0.000 0.201 178 D C 1.137 177.453 176.300 0.027 0.000 0.980 178 D CA 0.871 54.870 54.000 -0.002 0.000 0.842 178 D CB -0.398 40.387 40.800 -0.025 0.000 0.948 178 D HN 0.493 nan 8.370 nan 0.000 0.472 179 N N 0.823 119.556 118.700 0.054 0.000 2.235 179 N HA -0.007 4.734 4.740 0.002 0.000 0.209 179 N C -0.580 174.943 175.510 0.021 0.000 1.122 179 N CA 0.053 53.132 53.050 0.048 0.000 0.845 179 N CB 0.686 39.217 38.487 0.072 0.000 1.004 179 N HN 0.237 nan 8.380 nan 0.000 0.499 180 E N 0.835 121.038 120.200 0.006 0.000 2.222 180 E HA -0.188 4.163 4.350 0.002 0.000 0.189 180 E C -0.653 175.922 176.600 -0.041 0.000 1.415 180 E CA 0.243 56.630 56.400 -0.021 0.000 0.689 180 E CB -1.503 28.181 29.700 -0.026 0.000 1.107 180 E HN 0.397 nan 8.360 nan 0.000 0.350 181 L N 1.427 122.636 121.223 -0.024 0.000 2.422 181 L HA 0.102 4.443 4.340 0.002 0.000 0.256 181 L C 1.711 178.527 176.870 -0.090 0.000 1.202 181 L CA -0.310 54.513 54.840 -0.029 0.000 1.119 181 L CB 0.136 42.213 42.059 0.030 0.000 1.383 181 L HN 0.205 nan 8.230 nan 0.000 0.411 182 T N -0.124 114.287 114.554 -0.239 0.000 2.685 182 T HA -0.184 4.167 4.350 0.002 0.000 0.268 182 T C 0.769 175.273 174.700 -0.327 0.000 1.034 182 T CA 1.625 63.513 62.100 -0.354 0.000 1.149 182 T CB -0.258 68.254 68.868 -0.593 0.000 0.860 182 T HN 0.225 nan 8.240 nan 0.000 0.449 186 E N 0.973 121.234 120.200 0.101 0.000 2.160 186 E HA -0.149 4.202 4.350 0.002 0.000 0.195 186 E C 1.755 178.501 176.600 0.243 0.000 0.991 186 E CA 1.583 58.080 56.400 0.161 0.000 0.810 186 E CB -0.207 29.590 29.700 0.163 0.000 0.742 186 E HN 0.069 nan 8.360 nan 0.000 0.466 187 S N 0.388 116.198 115.700 0.183 0.000 2.440 187 S HA -0.128 4.343 4.470 0.002 0.000 0.238 187 S C 1.874 176.633 174.600 0.266 0.000 1.010 187 S CA 0.772 59.081 58.200 0.182 0.000 0.972 187 S CB -0.417 62.843 63.200 0.099 0.000 0.774 187 S HN 0.351 nan 8.310 nan 0.000 0.501 188 I N 1.295 121.979 120.570 0.190 0.000 2.091 188 I HA -0.202 3.969 4.170 0.002 0.000 0.239 188 I C 1.991 178.191 176.117 0.139 0.000 1.061 188 I CA 1.271 62.651 61.300 0.134 0.000 1.317 188 I CB -0.420 37.631 38.000 0.085 0.000 1.031 188 I HN 0.305 nan 8.210 nan 0.000 0.401 189 Q N 0.674 120.551 119.800 0.129 0.000 2.633 189 Q HA -0.042 4.299 4.340 0.002 0.000 0.214 189 Q C -0.812 174.930 176.000 -0.430 0.000 0.951 189 Q CA 0.943 56.682 55.803 -0.106 0.000 1.017 189 Q CB -0.589 28.029 28.738 -0.201 0.000 1.014 189 Q HN 0.335 nan 8.270 nan 0.000 0.591 193 S N 1.215 117.056 115.700 0.234 0.000 2.344 193 S HA -0.027 4.444 4.470 0.002 0.000 0.217 193 S C 1.854 176.588 174.600 0.224 0.000 1.033 193 S CA 1.792 60.126 58.200 0.223 0.000 1.017 193 S CB -0.744 62.631 63.200 0.291 0.000 0.941 193 S HN 0.345 nan 8.310 nan 0.000 0.430 194 I N 0.889 121.607 120.570 0.246 0.000 3.136 194 I HA 0.456 4.627 4.170 0.002 0.000 0.286 194 I C 1.176 177.391 176.117 0.164 0.000 1.091 194 I CA 1.339 62.748 61.300 0.182 0.000 1.768 194 I CB -2.390 35.695 38.000 0.143 0.000 1.240 194 I HN 0.728 nan 8.210 nan 0.000 0.738 195 H N -0.735 118.439 119.070 0.173 0.000 3.650 195 H HA 0.496 5.053 4.556 0.002 0.000 0.260 195 H C 0.802 176.257 175.328 0.211 0.000 1.194 195 H CA 0.345 56.500 56.048 0.178 0.000 1.135 195 H CB -0.130 29.723 29.762 0.150 0.000 1.612 195 H HN 0.719 nan 8.280 nan 0.000 0.703 196 Q N 0.507 120.416 119.800 0.181 0.000 2.227 196 Q HA 0.247 4.588 4.340 0.002 0.000 0.245 196 Q C 0.871 176.918 176.000 0.078 0.000 0.926 196 Q CA -0.394 55.500 55.803 0.153 0.000 0.895 196 Q CB 2.425 31.230 28.738 0.112 0.000 1.230 196 Q HN 0.464 nan 8.270 nan 0.000 0.450 197 K N 0.889 121.252 120.400 -0.062 0.000 2.127 197 K HA -0.252 4.069 4.320 0.002 0.000 0.208 197 K C 1.915 178.403 176.600 -0.188 0.000 1.047 197 K CA 2.090 58.085 56.287 -0.487 0.000 0.927 197 K CB -0.046 32.174 32.500 -0.466 0.000 0.716 197 K HN 0.701 nan 8.250 nan 0.000 0.450 198 S N -0.254 115.411 115.700 -0.059 0.000 2.423 198 S HA -0.064 4.407 4.470 0.002 0.000 0.231 198 S C 2.100 176.707 174.600 0.012 0.000 1.014 198 S CA 0.794 58.982 58.200 -0.020 0.000 0.965 198 S CB -0.153 63.052 63.200 0.007 0.000 0.785 198 S HN 0.391 nan 8.310 nan 0.000 0.495 199 A N 1.304 124.159 122.820 0.058 0.000 1.898 199 A HA 0.104 4.425 4.320 0.002 0.000 0.216 199 A C 1.949 179.592 177.584 0.098 0.000 1.181 199 A CA 1.345 53.436 52.037 0.090 0.000 0.620 199 A CB -1.098 17.983 19.000 0.135 0.000 0.819 199 A HN 0.585 nan 8.150 nan 0.000 0.442 200 F N 0.878 120.805 119.950 -0.038 0.000 2.134 200 F HA -0.150 4.378 4.527 0.002 0.000 0.299 200 F C 1.916 177.685 175.800 -0.052 0.000 1.097 200 F CA 1.248 59.232 58.000 -0.027 0.000 1.264 200 F CB -0.132 38.832 39.000 -0.059 0.000 1.001 200 F HN 0.130 nan 8.300 nan 0.000 0.479 201 I N 0.581 121.046 120.570 -0.174 0.000 2.264 201 I HA -0.303 3.868 4.170 0.002 0.000 0.248 201 I C 2.279 178.280 176.117 -0.195 0.000 1.111 201 I CA 1.459 62.619 61.300 -0.233 0.000 1.382 201 I CB -1.548 36.390 38.000 -0.104 0.000 1.060 201 I HN 0.361 nan 8.210 nan 0.000 0.418 202 Q N 0.248 119.984 119.800 -0.106 0.000 2.119 202 Q HA -0.105 4.236 4.340 0.002 0.000 0.201 202 Q C 2.417 178.369 176.000 -0.081 0.000 0.972 202 Q CA 1.656 57.423 55.803 -0.060 0.000 0.847 202 Q CB -0.165 28.565 28.738 -0.013 0.000 0.903 202 Q HN 0.541 nan 8.270 nan 0.000 0.433 203 A N 0.359 123.108 122.820 -0.119 0.000 1.898 203 A HA -0.123 4.197 4.320 0.002 0.000 0.216 203 A C 2.320 179.812 177.584 -0.153 0.000 1.181 203 A CA 1.215 53.192 52.037 -0.100 0.000 0.620 203 A CB -0.634 18.329 19.000 -0.061 0.000 0.819 203 A HN 0.202 nan 8.150 nan 0.000 0.442 204 V N 0.271 119.974 119.914 -0.352 0.000 2.343 204 V HA -0.278 3.843 4.120 0.002 0.000 0.247 204 V C 2.433 178.417 176.094 -0.184 0.000 1.051 204 V CA 2.349 64.447 62.300 -0.336 0.000 1.036 204 V CB -0.703 30.800 31.823 -0.534 0.000 0.654 204 V HN 0.542 nan 8.190 nan 0.000 0.451 205 K N -0.152 120.150 120.400 -0.163 0.000 2.057 205 K HA -0.148 4.173 4.320 0.002 0.000 0.207 205 K C 2.211 178.828 176.600 0.028 0.000 1.049 205 K CA 1.868 58.109 56.287 -0.078 0.000 0.931 205 K CB -0.506 32.016 32.500 0.037 0.000 0.714 205 K HN 0.455 nan 8.250 nan 0.000 0.440 206 T N 0.437 115.006 114.554 0.025 0.000 2.803 206 T HA -0.196 4.155 4.350 0.002 0.000 0.269 206 T C 1.539 176.272 174.700 0.054 0.000 1.052 206 T CA 1.259 63.386 62.100 0.045 0.000 1.136 206 T CB -0.328 68.558 68.868 0.030 0.000 0.864 206 T HN 0.275 nan 8.240 nan 0.000 0.467 207 Y N 1.457 121.724 120.300 -0.056 0.000 2.220 207 Y HA 0.083 4.634 4.550 0.002 0.000 0.291 207 Y C 1.976 177.865 175.900 -0.017 0.000 1.129 207 Y CA 0.934 59.006 58.100 -0.048 0.000 1.161 207 Y CB -0.331 38.074 38.460 -0.091 0.000 0.997 207 Y HN 0.097 nan 8.280 nan 0.000 0.522 208 L N -0.253 121.034 121.223 0.107 0.000 2.201 208 L HA -0.196 4.145 4.340 0.002 0.000 0.212 208 L C 1.809 178.847 176.870 0.279 0.000 1.105 208 L CA 1.183 56.072 54.840 0.082 0.000 0.775 208 L CB -0.547 41.172 42.059 -0.566 0.000 0.913 208 L HN 0.191 nan 8.230 nan 0.000 0.440 209 D N 0.397 120.936 120.400 0.232 0.000 2.117 209 D HA -0.128 4.513 4.640 0.002 0.000 0.197 209 D C 2.174 178.561 176.300 0.146 0.000 0.987 209 D CA 1.518 55.665 54.000 0.246 0.000 0.829 209 D CB -0.282 40.609 40.800 0.152 0.000 0.961 209 D HN 0.314 nan 8.370 nan 0.000 0.460 210 G N 0.573 109.380 108.800 0.012 0.000 2.408 210 G HA2 -0.185 3.776 3.960 0.002 0.000 0.217 210 G HA3 -0.185 3.776 3.960 0.002 0.000 0.217 210 G C 1.746 176.628 174.900 -0.030 0.000 1.150 210 G CA 0.082 45.140 45.100 -0.069 0.000 0.776 210 G HN 0.249 nan 8.290 nan 0.000 0.542 211 L N 0.059 121.279 121.223 -0.004 0.000 2.131 211 L HA -0.099 4.242 4.340 0.002 0.000 0.210 211 L C 2.904 179.970 176.870 0.326 0.000 1.092 211 L CA 0.888 55.787 54.840 0.099 0.000 0.759 211 L CB -0.193 41.891 42.059 0.043 0.000 0.903 211 L HN 0.337 nan 8.230 nan 0.000 0.435 212 Q N -0.940 119.117 119.800 0.427 0.000 2.515 212 Q HA -0.026 4.315 4.340 0.002 0.000 0.212 212 Q C 1.190 177.310 176.000 0.199 0.000 0.970 212 Q CA 0.761 56.820 55.803 0.427 0.000 0.941 212 Q CB 0.134 29.135 28.738 0.438 0.000 0.998 212 Q HN 0.494 nan 8.270 nan 0.000 0.518 213 A N -0.141 122.759 122.820 0.134 0.000 2.704 213 A HA 0.152 4.473 4.320 0.002 0.000 0.260 213 A C -0.636 176.969 177.584 0.035 0.000 1.144 213 A CA -0.375 51.699 52.037 0.062 0.000 0.985 213 A CB 0.838 19.866 19.000 0.046 0.000 1.256 213 A HN 0.038 nan 8.150 nan 0.000 0.598 214 D N -0.845 119.587 120.400 0.054 0.000 2.619 214 D HA 0.451 5.092 4.640 0.002 0.000 0.241 214 D C 0.836 177.180 176.300 0.074 0.000 1.087 214 D CA 0.602 54.621 54.000 0.031 0.000 0.851 214 D CB 1.334 42.123 40.800 -0.018 0.000 1.474 214 D HN 0.454 nan 8.370 nan 0.000 0.478 215 N N 0.086 118.812 118.700 0.043 0.000 2.717 215 N HA -0.318 4.423 4.740 0.002 0.000 0.248 215 N C 1.060 176.583 175.510 0.021 0.000 1.099 215 N CA 2.699 55.784 53.050 0.058 0.000 0.843 215 N CB -2.184 36.369 38.487 0.111 0.000 1.155 215 N HN 0.713 nan 8.380 nan 0.000 0.580 216 T N -2.883 111.655 114.554 -0.026 0.000 3.040 216 T HA 0.482 4.833 4.350 0.002 0.000 0.252 216 T C 2.094 176.734 174.700 -0.099 0.000 1.064 216 T CA 2.006 63.995 62.100 -0.185 0.000 1.110 216 T CB -0.164 68.621 68.868 -0.138 0.000 0.921 216 T HN 0.988 nan 8.240 nan 0.000 0.480 217 S N 0.709 116.386 115.700 -0.039 0.000 2.481 217 S HA 0.038 4.509 4.470 0.002 0.000 0.231 217 S C 1.548 176.130 174.600 -0.030 0.000 0.996 217 S CA 1.492 59.675 58.200 -0.028 0.000 0.942 217 S CB -0.164 63.029 63.200 -0.011 0.000 0.768 217 S HN 0.398 nan 8.310 nan 0.000 0.520 218 S N 0.716 116.399 115.700 -0.029 0.000 2.650 218 S HA 0.278 4.749 4.470 0.002 0.000 0.240 218 S C 0.429 175.002 174.600 -0.045 0.000 1.007 218 S CA -0.131 58.055 58.200 -0.023 0.000 0.984 218 S CB 0.760 63.961 63.200 0.001 0.000 0.910 218 S HN 0.646 nan 8.310 nan 0.000 0.509 219 S N 1.604 117.249 115.700 -0.093 0.000 2.566 219 S HA 0.633 5.104 4.470 0.002 0.000 0.277 219 S C 0.065 174.596 174.600 -0.116 0.000 1.150 219 S CA -0.390 57.726 58.200 -0.141 0.000 1.032 219 S CB 0.503 63.523 63.200 -0.301 0.000 1.157 219 S HN 0.319 nan 8.310 nan 0.000 0.507 220 K N 0.000 120.319 120.400 -0.135 0.000 2.780 220 K HA 0.000 4.321 4.320 0.002 0.000 0.191 220 K CA 0.000 56.228 56.287 -0.098 0.000 0.838 220 K CB 0.000 32.445 32.500 -0.092 0.000 1.064 220 K HN 0.000 nan 8.250 nan 0.000 0.543