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 3kb7_1_A DATA FIRST_RESID 39 DATA SEQUENCE EIPEVLVDPR SRRRYVRGRF LGKGGFAKCF EISDADTKEV FAGKIVPKSL DATA SEQUENCE LLKPHQREKM SMEISIHRSL AHQHVVGFHG FFEDNDFVFV VLELCRRRSL DATA SEQUENCE LELHKRRKAL TEPEARYYLR QIVLGCQYLH RNRVIHRDLK LGNLFLNEDL DATA SEQUENCE EVKIGDFGLA TKVEYDGERK KTLCGTPNYI APEVLSKKGH SFEVDVWSIG DATA SEQUENCE CIMYTLLVGK PPFETSCLKE TYLRIKKNEY SIPKHINPVA ASLIQKMLQT DATA SEQUENCE DPTARPTINE LLNDEFFTSG YIPARLPITC LTIPPXFSIA 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 39 E HA 0.000 nan 4.350 nan 0.000 0.291 39 E C 0.000 176.748 176.600 0.246 0.000 1.382 39 E CA 0.000 56.530 56.400 0.217 0.000 0.976 39 E CB 0.000 29.860 29.700 0.267 0.000 0.812 40 I N 5.906 126.521 120.570 0.075 0.000 2.742 40 I HA 0.052 4.224 4.170 0.003 0.000 0.287 40 I C -1.825 174.214 176.117 -0.132 0.000 1.186 40 I CA -1.191 59.916 61.300 -0.321 0.000 1.417 40 I CB -0.278 37.410 38.000 -0.520 0.000 1.377 40 I HN -0.016 nan 8.210 nan 0.000 0.556 41 P HA 0.060 nan 4.420 nan 0.000 0.271 41 P C 0.130 177.372 177.300 -0.097 0.000 1.218 41 P CA -0.156 62.938 63.100 -0.011 0.000 0.780 41 P CB 0.725 32.459 31.700 0.055 0.000 0.901 42 E N 0.230 120.388 120.200 -0.069 0.000 2.204 42 E HA -0.026 4.326 4.350 0.003 0.000 0.195 42 E C 0.028 176.581 176.600 -0.079 0.000 0.990 42 E CA 0.933 57.284 56.400 -0.082 0.000 0.821 42 E CB 0.108 29.782 29.700 -0.043 0.000 0.750 42 E HN 0.227 nan 8.360 nan 0.000 0.477 43 V N 2.317 122.190 119.914 -0.067 0.000 2.419 43 V HA 0.205 4.327 4.120 0.003 0.000 0.287 43 V C -0.475 175.568 176.094 -0.085 0.000 1.017 43 V CA -0.514 61.751 62.300 -0.058 0.000 0.844 43 V CB 1.338 33.134 31.823 -0.045 0.000 1.011 43 V HN 0.083 nan 8.190 nan 0.000 0.429 44 L N 5.152 126.321 121.223 -0.091 0.000 2.315 44 L HA 0.519 4.861 4.340 0.003 0.000 0.283 44 L C -0.302 176.529 176.870 -0.064 0.000 1.089 44 L CA -0.416 54.321 54.840 -0.171 0.000 0.833 44 L CB 0.900 42.815 42.059 -0.240 0.000 1.170 44 L HN 0.360 nan 8.230 nan 0.000 0.442 45 V N 1.714 121.548 119.914 -0.133 0.000 2.370 45 V HA 0.209 4.331 4.120 0.003 0.000 0.283 45 V C -0.279 175.504 176.094 -0.518 0.000 1.023 45 V CA -0.547 61.603 62.300 -0.249 0.000 0.857 45 V CB 1.700 33.443 31.823 -0.134 0.000 0.985 45 V HN 0.608 nan 8.190 nan 0.000 0.443 46 D N 7.400 127.269 120.400 -0.886 0.000 2.347 46 D HA 0.366 5.007 4.640 0.003 0.000 0.235 46 D C -2.278 173.784 176.300 -0.397 0.000 1.149 46 D CA -1.770 51.659 54.000 -0.952 0.000 0.850 46 D CB 1.619 41.711 40.800 -1.180 0.000 1.061 46 D HN 0.284 nan 8.370 nan 0.000 0.487 47 P HA 0.131 nan 4.420 nan 0.000 0.274 47 P C 0.430 177.654 177.300 -0.127 0.000 1.231 47 P CA -0.128 62.894 63.100 -0.130 0.000 0.790 47 P CB 1.511 33.177 31.700 -0.057 0.000 0.951 48 R N 0.681 121.121 120.500 -0.100 0.000 2.837 48 R HA -0.158 4.184 4.340 0.003 0.000 0.312 48 R C 1.158 177.402 176.300 -0.093 0.000 0.541 48 R CA 1.615 57.666 56.100 -0.082 0.000 1.534 48 R CB -2.049 28.207 30.300 -0.073 0.000 1.546 48 R HN 0.567 nan 8.270 nan 0.000 0.404 49 S N 0.717 116.336 115.700 -0.135 0.000 2.512 49 S HA 0.099 4.570 4.470 0.003 0.000 0.216 49 S C 1.026 175.537 174.600 -0.149 0.000 1.006 49 S CA 0.778 58.902 58.200 -0.128 0.000 0.915 49 S CB 0.472 63.593 63.200 -0.132 0.000 0.824 49 S HN 0.670 nan 8.310 nan 0.000 0.497 50 R N 0.306 120.703 120.500 -0.172 0.000 3.884 50 R HA -0.211 4.131 4.340 0.003 0.000 0.464 50 R C -0.422 175.740 176.300 -0.230 0.000 0.963 50 R CA 1.175 57.172 56.100 -0.170 0.000 1.408 50 R CB -2.363 27.862 30.300 -0.124 0.000 2.054 50 R HN 0.431 nan 8.270 nan 0.000 0.522 51 R N 1.745 122.066 120.500 -0.299 0.000 2.543 51 R HA 0.295 4.637 4.340 0.003 0.000 0.277 51 R C -0.147 175.849 176.300 -0.507 0.000 1.074 51 R CA 0.070 55.920 56.100 -0.417 0.000 1.076 51 R CB 0.587 30.611 30.300 -0.461 0.000 0.993 51 R HN 0.256 nan 8.270 nan 0.000 0.459 52 R N 2.227 122.406 120.500 -0.535 0.000 2.711 52 R HA 0.381 4.722 4.340 0.003 0.000 0.284 52 R C -1.250 174.707 176.300 -0.572 0.000 0.968 52 R CA -0.764 55.084 56.100 -0.419 0.000 0.924 52 R CB 1.632 31.792 30.300 -0.234 0.000 1.162 52 R HN 0.487 nan 8.270 nan 0.000 0.465 53 Y N 0.174 120.425 120.300 -0.082 0.000 2.373 53 Y HA 0.268 4.819 4.550 0.003 0.000 0.336 53 Y C -0.147 175.726 175.900 -0.045 0.000 0.979 53 Y CA -1.071 57.010 58.100 -0.031 0.000 1.080 53 Y CB 1.894 40.357 38.460 0.005 0.000 1.190 53 Y HN 0.190 nan 8.280 nan 0.000 0.446 54 V N 3.818 123.798 119.914 0.111 0.000 2.555 54 V HA 0.274 4.396 4.120 0.003 0.000 0.286 54 V C 0.425 176.552 176.094 0.055 0.000 1.044 54 V CA -0.793 61.537 62.300 0.050 0.000 1.026 54 V CB 0.765 32.608 31.823 0.034 0.000 0.981 54 V HN 0.710 nan 8.190 nan 0.000 0.480 55 R N 2.431 122.924 120.500 -0.012 0.000 2.438 55 R HA 0.508 4.850 4.340 0.003 0.000 0.287 55 R C 0.558 176.864 176.300 0.009 0.000 1.077 55 R CA 0.528 56.590 56.100 -0.064 0.000 1.034 55 R CB 0.882 31.036 30.300 -0.242 0.000 0.993 55 R HN 0.980 nan 8.270 nan 0.000 0.459 56 G N 2.460 111.323 108.800 0.105 0.000 3.302 56 G HA2 0.171 4.133 3.960 0.003 0.000 0.170 56 G HA3 0.171 4.133 3.960 0.003 0.000 0.170 56 G C -1.080 173.996 174.900 0.293 0.000 1.119 56 G CA -0.790 44.406 45.100 0.160 0.000 0.826 56 G HN 0.610 nan 8.290 nan 0.000 0.646 57 R N -0.388 120.252 120.500 0.233 0.000 2.522 57 R HA 0.199 4.541 4.340 0.003 0.000 0.284 57 R C -0.527 175.930 176.300 0.262 0.000 1.032 57 R CA -0.412 55.826 56.100 0.230 0.000 1.049 57 R CB -0.051 30.325 30.300 0.127 0.000 0.956 57 R HN 0.250 nan 8.270 nan 0.000 0.422 58 F N 6.097 126.085 119.950 0.064 0.000 2.578 58 F HA 0.073 4.602 4.527 0.003 0.000 0.381 58 F C 0.151 175.828 175.800 -0.204 0.000 1.069 58 F CA 0.017 57.830 58.000 -0.312 0.000 1.231 58 F CB 0.541 39.370 39.000 -0.286 0.000 1.086 58 F HN 0.551 nan 8.300 nan 0.000 0.564 59 L N 4.629 125.235 121.223 -1.029 0.000 2.187 59 L HA 0.459 4.801 4.340 0.003 0.000 0.197 59 L C 1.271 177.533 176.870 -1.013 0.000 1.090 59 L CA 0.464 54.855 54.840 -0.749 0.000 0.781 59 L CB -0.926 40.895 42.059 -0.397 0.000 0.956 59 L HN 0.758 nan 8.230 nan 0.000 0.463 60 G N -0.270 107.784 108.800 -1.243 0.000 2.550 60 G HA2 0.451 4.412 3.960 0.003 0.000 0.293 60 G HA3 0.451 4.412 3.960 0.003 0.000 0.293 60 G C -2.012 172.687 174.900 -0.334 0.000 1.402 60 G CA -0.432 44.269 45.100 -0.665 0.000 0.784 60 G HN 0.029 nan 8.290 nan 0.000 0.482 61 K N -1.119 119.300 120.400 0.032 0.000 2.512 61 K HA 0.835 5.157 4.320 0.003 0.000 0.263 61 K C -0.758 175.882 176.600 0.067 0.000 0.966 61 K CA -0.505 55.853 56.287 0.118 0.000 0.851 61 K CB 2.344 34.999 32.500 0.259 0.000 1.395 61 K HN 1.821 nan 8.250 nan 0.000 0.440 62 G N 0.100 108.933 108.800 0.055 0.000 2.498 62 G HA2 0.455 4.417 3.960 0.003 0.000 0.301 62 G HA3 0.455 4.417 3.960 0.003 0.000 0.301 62 G C 0.177 175.061 174.900 -0.026 0.000 1.577 62 G CA 0.162 45.268 45.100 0.011 0.000 0.868 62 G HN 1.042 nan 8.290 nan 0.000 0.599 63 G N 0.679 109.407 108.800 -0.121 0.000 2.685 63 G HA2 -0.267 3.695 3.960 0.003 0.000 0.329 63 G HA3 -0.267 3.695 3.960 0.003 0.000 0.329 63 G C 1.026 175.751 174.900 -0.290 0.000 1.271 63 G CA 1.513 46.417 45.100 -0.326 0.000 1.003 63 G HN 1.256 nan 8.290 nan 0.000 0.549 64 F N 2.660 122.633 119.950 0.038 0.000 2.789 64 F HA 0.611 5.140 4.527 0.003 0.000 0.300 64 F C 1.709 177.552 175.800 0.072 0.000 1.132 64 F CA 0.689 58.717 58.000 0.046 0.000 1.404 64 F CB -0.134 38.882 39.000 0.027 0.000 1.114 64 F HN 0.618 nan 8.300 nan 0.000 0.584 65 A N 0.180 123.125 122.820 0.208 0.000 2.330 65 A HA 0.775 5.097 4.320 0.003 0.000 0.329 65 A C -0.359 177.323 177.584 0.163 0.000 1.135 65 A CA -0.687 51.462 52.037 0.187 0.000 0.817 65 A CB 1.215 20.312 19.000 0.161 0.000 1.269 65 A HN 0.142 nan 8.150 nan 0.000 0.469 66 K N -0.122 120.389 120.400 0.184 0.000 2.422 66 K HA 0.574 4.896 4.320 0.003 0.000 0.251 66 K C -1.717 174.948 176.600 0.107 0.000 0.933 66 K CA -0.430 55.963 56.287 0.177 0.000 0.798 66 K CB 2.122 34.818 32.500 0.326 0.000 1.238 66 K HN 0.724 nan 8.250 nan 0.000 0.428 67 C N 2.437 121.645 119.300 -0.153 0.000 2.417 67 C HA 0.649 5.111 4.460 0.003 0.000 0.324 67 C C -0.803 173.936 174.990 -0.418 0.000 1.240 67 C CA -0.920 58.008 59.018 -0.149 0.000 1.632 67 C CB -0.389 27.258 27.740 -0.155 0.000 2.241 67 C HN 0.681 nan 8.230 nan 0.000 0.499 68 F N 0.436 120.363 119.950 -0.039 0.000 2.593 68 F HA 0.439 4.967 4.527 0.003 0.000 0.320 68 F C 0.292 176.084 175.800 -0.014 0.000 1.060 68 F CA -0.837 57.158 58.000 -0.009 0.000 0.940 68 F CB 1.024 40.056 39.000 0.054 0.000 1.268 68 F HN 0.535 nan 8.300 nan 0.000 0.475 69 E N 2.772 123.089 120.200 0.194 0.000 2.376 69 E HA 0.362 4.714 4.350 0.003 0.000 0.266 69 E C -1.054 175.646 176.600 0.167 0.000 1.009 69 E CA -0.119 56.362 56.400 0.135 0.000 0.902 69 E CB 0.611 30.371 29.700 0.101 0.000 0.972 69 E HN 0.520 nan 8.360 nan 0.000 0.439 70 I N 0.864 121.523 120.570 0.149 0.000 2.647 70 I HA 0.545 4.716 4.170 0.003 0.000 0.295 70 I C -0.765 175.491 176.117 0.233 0.000 1.078 70 I CA -0.860 60.540 61.300 0.167 0.000 1.048 70 I CB 2.269 40.333 38.000 0.107 0.000 1.239 70 I HN 0.356 nan 8.210 nan 0.000 0.421 71 S N 2.665 118.509 115.700 0.240 0.000 2.521 71 S HA 0.352 4.824 4.470 0.003 0.000 0.295 71 S C -0.698 174.064 174.600 0.271 0.000 1.098 71 S CA -0.729 57.615 58.200 0.241 0.000 0.999 71 S CB 1.665 64.927 63.200 0.103 0.000 1.034 71 S HN 0.810 nan 8.310 nan 0.000 0.483 72 D N 2.570 123.145 120.400 0.291 0.000 2.472 72 D HA 0.145 4.787 4.640 0.003 0.000 0.248 72 D C 1.388 177.647 176.300 -0.068 0.000 1.174 72 D CA 0.340 54.328 54.000 -0.021 0.000 0.883 72 D CB 1.302 42.128 40.800 0.043 0.000 1.149 72 D HN 0.728 nan 8.370 nan 0.000 0.488 73 A N 3.953 126.684 122.820 -0.150 0.000 2.070 73 A HA -0.199 4.123 4.320 0.003 0.000 0.220 73 A C 1.614 179.146 177.584 -0.088 0.000 1.159 73 A CA 1.763 53.740 52.037 -0.100 0.000 0.656 73 A CB -0.091 18.839 19.000 -0.118 0.000 0.800 73 A HN 0.705 nan 8.150 nan 0.000 0.453 74 D N -1.201 119.135 120.400 -0.106 0.000 2.628 74 D HA -0.100 4.542 4.640 0.003 0.000 0.258 74 D C 2.052 178.321 176.300 -0.051 0.000 1.165 74 D CA 2.333 56.285 54.000 -0.080 0.000 0.991 74 D CB -0.615 40.127 40.800 -0.097 0.000 1.104 74 D HN 0.272 nan 8.370 nan 0.000 0.438 75 T N -2.150 112.379 114.554 -0.041 0.000 3.051 75 T HA 0.027 4.379 4.350 0.003 0.000 0.269 75 T C 1.096 175.784 174.700 -0.019 0.000 1.127 75 T CA 1.016 63.103 62.100 -0.021 0.000 1.107 75 T CB -0.145 68.723 68.868 -0.001 0.000 0.898 75 T HN 0.220 nan 8.240 nan 0.000 0.517 76 K N -0.148 120.243 120.400 -0.015 0.000 3.584 76 K HA -0.160 4.162 4.320 0.003 0.000 0.300 76 K C 0.160 176.749 176.600 -0.019 0.000 1.285 76 K CA 1.005 57.285 56.287 -0.012 0.000 1.008 76 K CB -1.658 30.830 32.500 -0.020 0.000 1.271 76 K HN 0.769 nan 8.250 nan 0.000 0.447 77 E N 1.211 121.394 120.200 -0.029 0.000 2.481 77 E HA 0.087 4.439 4.350 0.003 0.000 0.263 77 E C -0.330 176.154 176.600 -0.194 0.000 0.992 77 E CA 0.210 56.525 56.400 -0.141 0.000 0.938 77 E CB 0.631 30.235 29.700 -0.159 0.000 0.933 77 E HN 0.022 nan 8.360 nan 0.000 0.453 78 V N 4.674 124.350 119.914 -0.397 0.000 2.630 78 V HA 0.523 4.645 4.120 0.003 0.000 0.305 78 V C -0.464 175.301 176.094 -0.548 0.000 1.046 78 V CA -0.473 61.666 62.300 -0.269 0.000 0.934 78 V CB 0.957 32.698 31.823 -0.137 0.000 1.003 78 V HN 0.526 nan 8.190 nan 0.000 0.451 79 F N 0.472 120.427 119.950 0.009 0.000 2.715 79 F HA 0.805 5.334 4.527 0.003 0.000 0.318 79 F C 0.148 175.927 175.800 -0.036 0.000 1.141 79 F CA -0.819 57.165 58.000 -0.026 0.000 0.950 79 F CB 1.746 40.706 39.000 -0.065 0.000 1.374 79 F HN 0.562 nan 8.300 nan 0.000 0.477 80 A N 0.279 123.206 122.820 0.178 0.000 2.304 80 A HA 0.715 5.037 4.320 0.003 0.000 0.323 80 A C -0.305 177.282 177.584 0.005 0.000 1.195 80 A CA -0.330 51.739 52.037 0.054 0.000 0.826 80 A CB 0.489 19.473 19.000 -0.027 0.000 1.184 80 A HN 0.947 nan 8.150 nan 0.000 0.496 81 G N 1.504 110.318 108.800 0.023 0.000 2.415 81 G HA2 0.481 4.443 3.960 0.003 0.000 0.317 81 G HA3 0.481 4.443 3.960 0.003 0.000 0.317 81 G C -0.327 174.613 174.900 0.067 0.000 1.152 81 G CA -0.498 44.599 45.100 -0.006 0.000 0.956 81 G HN 0.754 nan 8.290 nan 0.000 0.458 82 K N 3.237 123.647 120.400 0.016 0.000 2.248 82 K HA 0.470 4.792 4.320 0.003 0.000 0.281 82 K C -0.467 176.175 176.600 0.071 0.000 1.054 82 K CA -0.453 55.868 56.287 0.056 0.000 0.903 82 K CB 0.555 33.080 32.500 0.041 0.000 1.077 82 K HN 0.375 nan 8.250 nan 0.000 0.474 83 I N 5.283 125.925 120.570 0.121 0.000 2.411 83 I HA 0.205 4.376 4.170 0.003 0.000 0.284 83 I C -0.900 175.278 176.117 0.101 0.000 1.012 83 I CA -1.149 60.194 61.300 0.072 0.000 1.119 83 I CB 1.883 39.947 38.000 0.105 0.000 1.261 83 I HN 0.251 nan 8.210 nan 0.000 0.448 84 V N 8.095 128.039 119.914 0.050 0.000 2.384 84 V HA 0.347 4.469 4.120 0.003 0.000 0.287 84 V C -2.159 174.030 176.094 0.159 0.000 1.020 84 V CA -1.939 60.430 62.300 0.116 0.000 0.850 84 V CB 1.436 33.288 31.823 0.048 0.000 0.987 84 V HN 0.531 nan 8.190 nan 0.000 0.436 85 P HA 0.187 nan 4.420 nan 0.000 0.271 85 P C 0.354 177.558 177.300 -0.161 0.000 1.226 85 P CA -0.170 62.936 63.100 0.009 0.000 0.765 85 P CB 0.841 32.611 31.700 0.118 0.000 0.835 86 K N 1.563 121.782 120.400 -0.302 0.000 2.360 86 K HA -0.079 4.243 4.320 0.003 0.000 0.201 86 K C 1.718 178.211 176.600 -0.178 0.000 1.046 86 K CA 1.513 57.666 56.287 -0.223 0.000 0.945 86 K CB -0.246 32.125 32.500 -0.215 0.000 0.750 86 K HN 0.534 nan 8.250 nan 0.000 0.464 87 S N 0.407 116.001 115.700 -0.176 0.000 2.515 87 S HA -0.019 4.453 4.470 0.003 0.000 0.231 87 S C 1.566 176.130 174.600 -0.060 0.000 0.987 87 S CA 0.582 58.718 58.200 -0.107 0.000 0.936 87 S CB -0.090 63.055 63.200 -0.092 0.000 0.766 87 S HN 0.233 nan 8.310 nan 0.000 0.528 88 L N 0.017 121.199 121.223 -0.068 0.000 2.693 88 L HA 0.434 4.776 4.340 0.003 0.000 0.235 88 L C 0.420 177.170 176.870 -0.200 0.000 1.127 88 L CA 0.197 55.020 54.840 -0.029 0.000 0.914 88 L CB 0.216 42.345 42.059 0.117 0.000 1.193 88 L HN 0.279 nan 8.230 nan 0.000 0.502 89 L N -0.384 120.708 121.223 -0.219 0.000 3.209 89 L HA 0.204 4.546 4.340 0.003 0.000 0.279 89 L C 1.266 178.042 176.870 -0.156 0.000 1.301 89 L CA -0.128 54.550 54.840 -0.270 0.000 1.004 89 L CB 0.525 42.415 42.059 -0.282 0.000 1.402 89 L HN 0.193 nan 8.230 nan 0.000 0.577 90 L N -0.528 120.631 121.223 -0.106 0.000 2.131 90 L HA 0.023 4.365 4.340 0.003 0.000 0.206 90 L C 1.057 177.899 176.870 -0.046 0.000 1.087 90 L CA 0.876 55.677 54.840 -0.065 0.000 0.767 90 L CB -0.198 41.836 42.059 -0.042 0.000 0.917 90 L HN 0.275 nan 8.230 nan 0.000 0.441 91 K N 0.721 121.099 120.400 -0.036 0.000 2.339 91 K HA 0.126 4.448 4.320 0.003 0.000 0.286 91 K C -1.665 174.930 176.600 -0.010 0.000 1.050 91 K CA -1.545 54.739 56.287 -0.005 0.000 0.956 91 K CB 0.812 33.332 32.500 0.032 0.000 0.990 91 K HN -0.191 nan 8.250 nan 0.000 0.475 92 P HA -0.223 nan 4.420 nan 0.000 0.217 92 P C 1.187 178.508 177.300 0.035 0.000 1.151 92 P CA 1.471 64.576 63.100 0.008 0.000 0.849 92 P CB 0.088 31.800 31.700 0.019 0.000 0.787 93 H N -0.184 118.865 119.070 -0.034 0.000 2.353 93 H HA -0.132 4.426 4.556 0.003 0.000 0.300 93 H C 1.947 177.254 175.328 -0.034 0.000 1.090 93 H CA 1.787 57.822 56.048 -0.022 0.000 1.327 93 H CB -0.465 29.296 29.762 -0.002 0.000 1.383 93 H HN -0.011 nan 8.280 nan 0.000 0.508 94 Q N 0.604 120.309 119.800 -0.159 0.000 2.050 94 Q HA -0.115 4.227 4.340 0.003 0.000 0.202 94 Q C 2.551 178.372 176.000 -0.299 0.000 0.980 94 Q CA 1.262 56.885 55.803 -0.301 0.000 0.840 94 Q CB -0.447 28.071 28.738 -0.367 0.000 0.898 94 Q HN 0.492 nan 8.270 nan 0.000 0.424 95 R N 0.703 121.080 120.500 -0.206 0.000 2.096 95 R HA -0.167 4.175 4.340 0.003 0.000 0.240 95 R C 2.118 178.341 176.300 -0.129 0.000 1.139 95 R CA 1.579 57.581 56.100 -0.163 0.000 0.952 95 R CB -0.034 30.203 30.300 -0.105 0.000 0.854 95 R HN 0.379 nan 8.270 nan 0.000 0.436 96 E N -0.121 120.018 120.200 -0.102 0.000 2.150 96 E HA -0.156 4.196 4.350 0.003 0.000 0.193 96 E C 1.869 178.417 176.600 -0.088 0.000 0.985 96 E CA 1.020 57.377 56.400 -0.071 0.000 0.814 96 E CB 0.159 29.847 29.700 -0.020 0.000 0.752 96 E HN 0.252 nan 8.360 nan 0.000 0.466 97 K N 0.172 120.492 120.400 -0.135 0.000 2.026 97 K HA -0.161 4.161 4.320 0.003 0.000 0.208 97 K C 2.169 178.733 176.600 -0.059 0.000 1.048 97 K CA 1.422 57.649 56.287 -0.099 0.000 0.929 97 K CB -0.160 32.273 32.500 -0.111 0.000 0.713 97 K HN 0.078 nan 8.250 nan 0.000 0.439 98 M N 0.898 120.442 119.600 -0.092 0.000 2.117 98 M HA -0.163 4.319 4.480 0.003 0.000 0.262 98 M C 2.219 178.469 176.300 -0.083 0.000 1.065 98 M CA 1.662 56.918 55.300 -0.073 0.000 1.114 98 M CB -0.295 32.229 32.600 -0.126 0.000 1.361 98 M HN 0.008 nan 8.290 nan 0.000 0.408 99 S N -0.723 114.917 115.700 -0.101 0.000 2.387 99 S HA -0.115 4.357 4.470 0.003 0.000 0.226 99 S C 1.916 176.450 174.600 -0.110 0.000 1.026 99 S CA 1.455 59.583 58.200 -0.120 0.000 0.972 99 S CB -0.328 62.817 63.200 -0.092 0.000 0.814 99 S HN 0.590 nan 8.310 nan 0.000 0.477 100 M N 2.029 121.585 119.600 -0.073 0.000 2.175 100 M HA 0.052 4.534 4.480 0.003 0.000 0.264 100 M C 1.827 178.102 176.300 -0.042 0.000 1.063 100 M CA 1.768 57.034 55.300 -0.056 0.000 1.119 100 M CB -0.667 31.912 32.600 -0.035 0.000 1.377 100 M HN 0.460 nan 8.290 nan 0.000 0.415 101 E N -0.357 119.836 120.200 -0.011 0.000 2.153 101 E HA -0.186 4.166 4.350 0.003 0.000 0.194 101 E C 1.830 178.449 176.600 0.033 0.000 0.988 101 E CA 1.444 57.881 56.400 0.061 0.000 0.811 101 E CB -0.127 29.640 29.700 0.111 0.000 0.746 101 E HN 0.648 nan 8.360 nan 0.000 0.466 102 I N -0.354 120.162 120.570 -0.089 0.000 2.429 102 I HA -0.161 4.010 4.170 0.003 0.000 0.247 102 I C 2.591 178.489 176.117 -0.366 0.000 1.099 102 I CA 0.453 61.614 61.300 -0.232 0.000 1.422 102 I CB -0.235 37.530 38.000 -0.393 0.000 1.112 102 I HN 0.103 nan 8.210 nan 0.000 0.430 103 S N 1.451 116.994 115.700 -0.262 0.000 2.368 103 S HA -0.228 4.244 4.470 0.003 0.000 0.226 103 S C 2.041 176.518 174.600 -0.205 0.000 1.044 103 S CA 1.788 59.862 58.200 -0.210 0.000 1.062 103 S CB -0.336 62.785 63.200 -0.132 0.000 0.931 103 S HN 0.315 nan 8.310 nan 0.000 0.440 104 I N -0.125 120.346 120.570 -0.165 0.000 2.233 104 I HA -0.109 4.063 4.170 0.003 0.000 0.243 104 I C 2.485 178.421 176.117 -0.302 0.000 1.093 104 I CA 1.641 62.835 61.300 -0.177 0.000 1.380 104 I CB -0.532 37.407 38.000 -0.103 0.000 1.067 104 I HN 0.470 nan 8.210 nan 0.000 0.413 105 H N 0.968 119.763 119.070 -0.459 0.000 2.357 105 H HA -0.166 4.392 4.556 0.003 0.000 0.301 105 H C 2.510 177.457 175.328 -0.636 0.000 1.082 105 H CA 1.174 56.880 56.048 -0.570 0.000 1.342 105 H CB 0.169 29.798 29.762 -0.222 0.000 1.389 105 H HN 0.070 nan 8.280 nan 0.000 0.511 106 R N 0.683 120.674 120.500 -0.848 0.000 2.140 106 R HA -0.152 4.190 4.340 0.003 0.000 0.250 106 R C 1.845 177.925 176.300 -0.367 0.000 1.150 106 R CA 1.986 57.495 56.100 -0.985 0.000 0.966 106 R CB -0.339 29.522 30.300 -0.731 0.000 0.869 106 R HN 0.418 nan 8.270 nan 0.000 0.445 107 S N -0.397 115.165 115.700 -0.230 0.000 2.605 107 S HA 0.210 4.682 4.470 0.003 0.000 0.217 107 S C 0.513 175.110 174.600 -0.004 0.000 0.958 107 S CA -0.480 57.665 58.200 -0.091 0.000 0.919 107 S CB 0.075 63.228 63.200 -0.079 0.000 0.780 107 S HN 0.175 nan 8.310 nan 0.000 0.507 108 L N 1.971 123.193 121.223 -0.001 0.000 2.313 108 L HA 0.806 5.148 4.340 0.003 0.000 0.283 108 L C -0.287 176.653 176.870 0.117 0.000 1.013 108 L CA -0.745 54.173 54.840 0.130 0.000 0.816 108 L CB 1.715 43.798 42.059 0.041 0.000 1.236 108 L HN 0.213 nan 8.230 nan 0.000 0.419 109 A N 3.211 126.104 122.820 0.123 0.000 2.375 109 A HA 0.733 5.055 4.320 0.003 0.000 0.295 109 A C -1.272 176.195 177.584 -0.194 0.000 1.066 109 A CA -0.368 51.671 52.037 0.004 0.000 0.722 109 A CB 0.978 20.006 19.000 0.046 0.000 1.206 109 A HN 0.811 nan 8.150 nan 0.000 0.435 110 H N 1.473 120.331 119.070 -0.352 0.000 3.094 110 H HA 0.194 4.751 4.556 0.003 0.000 0.335 110 H C 0.217 175.393 175.328 -0.254 0.000 1.254 110 H CA -0.196 55.568 56.048 -0.473 0.000 1.240 110 H CB 1.624 30.781 29.762 -1.009 0.000 1.936 110 H HN 0.788 nan 8.280 nan 0.000 0.536 111 Q N 1.116 120.469 119.800 -0.746 0.000 2.173 111 Q HA -0.173 4.169 4.340 0.003 0.000 0.208 111 Q C 0.117 175.898 176.000 -0.366 0.000 0.989 111 Q CA 1.625 57.090 55.803 -0.563 0.000 0.872 111 Q CB 0.132 28.389 28.738 -0.801 0.000 0.909 111 Q HN 0.499 nan 8.270 nan 0.000 0.420 112 H N -1.212 117.973 119.070 0.192 0.000 2.472 112 H HA 0.326 4.884 4.556 0.003 0.000 0.287 112 H C -0.981 174.473 175.328 0.210 0.000 1.112 112 H CA -0.034 56.143 56.048 0.215 0.000 1.021 112 H CB 0.390 30.273 29.762 0.201 0.000 1.635 112 H HN -0.065 nan 8.280 nan 0.000 0.559 113 V N 1.122 121.203 119.914 0.277 0.000 2.760 113 V HA 0.112 4.234 4.120 0.003 0.000 0.309 113 V C 0.298 176.558 176.094 0.277 0.000 1.077 113 V CA -0.989 61.483 62.300 0.287 0.000 0.910 113 V CB 3.119 35.094 31.823 0.253 0.000 1.008 113 V HN -0.040 nan 8.190 nan 0.000 0.424 114 V N 4.327 124.449 119.914 0.346 0.000 2.452 114 V HA 0.123 4.244 4.120 0.003 0.000 0.286 114 V C 1.400 177.713 176.094 0.365 0.000 0.995 114 V CA 0.749 63.239 62.300 0.316 0.000 1.116 114 V CB 0.264 32.273 31.823 0.309 0.000 0.954 114 V HN 1.061 nan 8.190 nan 0.000 0.473 115 G N 4.571 113.488 108.800 0.194 0.000 2.321 115 G HA2 0.096 4.058 3.960 0.003 0.000 0.237 115 G HA3 0.096 4.058 3.960 0.003 0.000 0.237 115 G C -0.660 174.179 174.900 -0.102 0.000 1.282 115 G CA -0.177 44.946 45.100 0.039 0.000 0.886 115 G HN 0.616 nan 8.290 nan 0.000 0.528 116 F N 2.680 122.432 119.950 -0.331 0.000 2.405 116 F HA 0.374 4.903 4.527 0.003 0.000 0.355 116 F C 0.986 176.514 175.800 -0.453 0.000 1.121 116 F CA -0.773 56.992 58.000 -0.390 0.000 1.112 116 F CB 1.060 39.877 39.000 -0.305 0.000 1.126 116 F HN 0.548 nan 8.300 nan 0.000 0.481 117 H N 4.335 123.203 119.070 -0.336 0.000 2.592 117 H HA 0.411 4.968 4.556 0.003 0.000 0.279 117 H C 0.759 175.931 175.328 -0.260 0.000 1.089 117 H CA 0.472 56.387 56.048 -0.222 0.000 1.150 117 H CB 0.294 29.865 29.762 -0.318 0.000 1.575 117 H HN 0.806 nan 8.280 nan 0.000 0.547 118 G N 1.004 109.604 108.800 -0.332 0.000 2.347 118 G HA2 0.155 4.117 3.960 0.003 0.000 0.477 118 G HA3 0.155 4.117 3.960 0.003 0.000 0.477 118 G C -1.499 173.394 174.900 -0.011 0.000 1.349 118 G CA -0.611 44.505 45.100 0.026 0.000 1.000 118 G HN 0.244 nan 8.290 nan 0.000 0.605 119 F N -1.267 118.759 119.950 0.126 0.000 2.713 119 F HA 0.915 5.444 4.527 0.002 0.000 0.311 119 F C -0.928 175.056 175.800 0.308 0.000 1.141 119 F CA -1.191 56.863 58.000 0.089 0.000 0.939 119 F CB 1.406 40.498 39.000 0.154 0.000 1.325 119 F HN 1.615 nan 8.300 nan 0.000 0.453 120 F N -0.800 119.220 119.950 0.117 0.000 2.900 120 F HA 0.706 5.234 4.527 0.003 0.000 0.321 120 F C -1.978 174.026 175.800 0.340 0.000 1.160 120 F CA -0.995 57.030 58.000 0.042 0.000 0.890 120 F CB 1.327 40.321 39.000 -0.010 0.000 1.334 120 F HN 0.871 nan 8.300 nan 0.000 0.459 121 E N -0.024 120.451 120.200 0.459 0.000 2.429 121 E HA 0.593 4.945 4.350 0.003 0.000 0.276 121 E C -2.036 174.835 176.600 0.452 0.000 0.953 121 E CA -0.926 55.677 56.400 0.337 0.000 0.787 121 E CB 3.002 32.797 29.700 0.158 0.000 1.307 121 E HN 0.663 nan 8.360 nan 0.000 0.458 122 D N 0.597 121.239 120.400 0.404 0.000 2.658 122 D HA 0.160 4.802 4.640 0.003 0.000 0.243 122 D C 0.208 176.600 176.300 0.153 0.000 1.159 122 D CA -0.666 53.528 54.000 0.324 0.000 1.084 122 D CB -0.100 40.965 40.800 0.441 0.000 1.227 122 D HN 0.415 nan 8.370 nan 0.000 0.636 123 N N -1.106 117.661 118.700 0.111 0.000 2.457 123 N HA 0.016 4.757 4.740 0.003 0.000 0.180 123 N C 0.235 175.708 175.510 -0.061 0.000 1.050 123 N CA 0.818 53.885 53.050 0.027 0.000 0.906 123 N CB 0.232 38.734 38.487 0.026 0.000 0.968 123 N HN 0.297 nan 8.380 nan 0.000 0.445 124 D N -1.713 118.625 120.400 -0.103 0.000 2.455 124 D HA 0.102 4.744 4.640 0.003 0.000 0.228 124 D C -0.433 175.406 176.300 -0.769 0.000 1.070 124 D CA 0.411 54.164 54.000 -0.412 0.000 0.881 124 D CB 0.747 41.273 40.800 -0.458 0.000 1.087 124 D HN 0.062 nan 8.370 nan 0.000 0.498 125 F N 0.526 120.358 119.950 -0.196 0.000 2.603 125 F HA 0.401 4.929 4.527 0.003 0.000 0.317 125 F C -0.039 175.346 175.800 -0.690 0.000 1.066 125 F CA -1.175 56.529 58.000 -0.493 0.000 0.941 125 F CB 1.771 40.313 39.000 -0.763 0.000 1.291 125 F HN -0.434 nan 8.300 nan 0.000 0.472 126 V N 2.112 121.760 119.914 -0.442 0.000 2.483 126 V HA 0.441 4.563 4.120 0.003 0.000 0.295 126 V C -0.937 174.768 176.094 -0.648 0.000 1.035 126 V CA -0.807 61.240 62.300 -0.421 0.000 0.896 126 V CB 1.270 32.997 31.823 -0.160 0.000 0.986 126 V HN 0.469 nan 8.190 nan 0.000 0.447 127 F N 3.106 122.904 119.950 -0.253 0.000 2.467 127 F HA 0.691 5.219 4.527 0.003 0.000 0.336 127 F C -0.115 175.440 175.800 -0.409 0.000 1.123 127 F CA -0.944 56.772 58.000 -0.473 0.000 0.964 127 F CB 1.873 40.261 39.000 -1.020 0.000 1.136 127 F HN 0.147 nan 8.300 nan 0.000 0.447 128 V N 4.005 123.852 119.914 -0.112 0.000 2.448 128 V HA 0.451 4.573 4.120 0.003 0.000 0.295 128 V C -0.511 175.412 176.094 -0.284 0.000 1.025 128 V CA -0.888 61.308 62.300 -0.173 0.000 0.859 128 V CB 1.856 33.622 31.823 -0.095 0.000 0.988 128 V HN 0.517 nan 8.190 nan 0.000 0.431 129 V N 7.054 126.709 119.914 -0.431 0.000 2.333 129 V HA 0.497 4.619 4.120 0.003 0.000 0.274 129 V C -0.094 175.736 176.094 -0.439 0.000 1.028 129 V CA -0.123 61.901 62.300 -0.461 0.000 0.851 129 V CB 1.025 32.487 31.823 -0.602 0.000 1.000 129 V HN 0.644 nan 8.190 nan 0.000 0.456 130 L N 2.962 124.068 121.223 -0.195 0.000 2.279 130 L HA 0.588 4.930 4.340 0.003 0.000 0.262 130 L C 0.331 177.360 176.870 0.266 0.000 1.019 130 L CA -0.849 53.960 54.840 -0.051 0.000 0.823 130 L CB 1.877 43.879 42.059 -0.096 0.000 1.358 130 L HN 0.566 nan 8.230 nan 0.000 0.432 131 E N 1.533 121.916 120.200 0.306 0.000 2.415 131 E HA 0.084 4.436 4.350 0.003 0.000 0.260 131 E C -0.922 175.751 176.600 0.122 0.000 1.016 131 E CA -0.557 56.032 56.400 0.315 0.000 0.924 131 E CB 0.911 30.771 29.700 0.268 0.000 0.961 131 E HN 0.352 nan 8.360 nan 0.000 0.459 132 L N 5.722 126.991 121.223 0.076 0.000 2.410 132 L HA 0.145 4.487 4.340 0.003 0.000 0.273 132 L C -1.078 175.794 176.870 0.004 0.000 1.152 132 L CA -0.074 54.769 54.840 0.005 0.000 0.855 132 L CB 0.641 42.692 42.059 -0.013 0.000 1.129 132 L HN 0.666 nan 8.230 nan 0.000 0.463 133 C N 5.888 125.182 119.300 -0.010 0.000 2.250 133 C HA 0.375 4.836 4.460 0.003 0.000 0.319 133 C C 1.660 176.689 174.990 0.065 0.000 1.124 133 C CA -0.639 58.410 59.018 0.051 0.000 1.527 133 C CB -0.177 27.622 27.740 0.098 0.000 2.001 133 C HN 0.915 nan 8.230 nan 0.000 0.435 134 R N 0.886 121.418 120.500 0.054 0.000 2.241 134 R HA -0.030 4.312 4.340 0.003 0.000 0.224 134 R C 1.334 177.670 176.300 0.061 0.000 1.101 134 R CA 0.792 56.919 56.100 0.045 0.000 0.995 134 R CB 0.078 30.397 30.300 0.031 0.000 0.870 134 R HN 0.516 nan 8.270 nan 0.000 0.463 135 R N 0.929 121.481 120.500 0.086 0.000 2.702 135 R HA 0.202 4.544 4.340 0.003 0.000 0.314 135 R C 0.228 176.588 176.300 0.100 0.000 1.152 135 R CA -0.114 56.038 56.100 0.087 0.000 1.097 135 R CB -0.149 30.209 30.300 0.098 0.000 1.343 135 R HN 0.235 nan 8.270 nan 0.000 0.575 136 R N -0.560 120.013 120.500 0.122 0.000 3.982 136 R HA -0.249 4.093 4.340 0.003 0.000 0.360 136 R C 0.255 176.670 176.300 0.192 0.000 0.241 136 R CA 1.733 57.922 56.100 0.148 0.000 1.177 136 R CB -1.672 28.670 30.300 0.071 0.000 1.024 136 R HN 0.467 nan 8.270 nan 0.000 0.550 137 S N -1.048 114.672 115.700 0.033 0.000 2.697 137 S HA 0.557 5.029 4.470 0.003 0.000 0.289 137 S C 0.876 175.394 174.600 -0.137 0.000 1.149 137 S CA -0.796 57.326 58.200 -0.130 0.000 0.850 137 S CB 1.706 64.660 63.200 -0.410 0.000 1.151 137 S HN 0.469 nan 8.310 nan 0.000 0.491 138 L N 0.532 121.632 121.223 -0.205 0.000 2.187 138 L HA -0.064 4.278 4.340 0.003 0.000 0.213 138 L C 2.405 179.216 176.870 -0.099 0.000 1.100 138 L CA 0.940 55.663 54.840 -0.196 0.000 0.765 138 L CB -0.661 41.254 42.059 -0.240 0.000 0.904 138 L HN 0.705 nan 8.230 nan 0.000 0.437 139 L N 0.086 121.243 121.223 -0.110 0.000 2.046 139 L HA -0.214 4.128 4.340 0.003 0.000 0.208 139 L C 2.303 179.191 176.870 0.030 0.000 1.077 139 L CA 1.845 56.660 54.840 -0.041 0.000 0.747 139 L CB -0.309 41.699 42.059 -0.085 0.000 0.896 139 L HN 0.135 nan 8.230 nan 0.000 0.432 140 E N -0.820 119.376 120.200 -0.007 0.000 2.107 140 E HA -0.158 4.194 4.350 0.003 0.000 0.191 140 E C 1.944 178.550 176.600 0.010 0.000 0.982 140 E CA 1.117 57.523 56.400 0.009 0.000 0.809 140 E CB -0.473 29.230 29.700 0.005 0.000 0.756 140 E HN 0.418 nan 8.360 nan 0.000 0.459 141 L N 0.407 121.629 121.223 -0.002 0.000 2.012 141 L HA -0.219 4.123 4.340 0.003 0.000 0.210 141 L C 2.302 179.180 176.870 0.013 0.000 1.073 141 L CA 2.202 57.040 54.840 -0.003 0.000 0.748 141 L CB -0.633 41.399 42.059 -0.045 0.000 0.891 141 L HN 0.266 nan 8.230 nan 0.000 0.431 142 H N -0.782 118.262 119.070 -0.045 0.000 2.387 142 H HA -0.109 4.449 4.556 0.003 0.000 0.299 142 H C 1.896 177.219 175.328 -0.008 0.000 1.090 142 H CA 1.676 57.711 56.048 -0.021 0.000 1.332 142 H CB 0.097 29.847 29.762 -0.020 0.000 1.386 142 H HN 0.182 nan 8.280 nan 0.000 0.516 143 K N 0.114 120.465 120.400 -0.082 0.000 2.283 143 K HA -0.074 4.248 4.320 0.003 0.000 0.202 143 K C 2.200 178.730 176.600 -0.117 0.000 1.048 143 K CA 0.806 57.031 56.287 -0.104 0.000 0.948 143 K CB 0.045 32.553 32.500 0.014 0.000 0.742 143 K HN 0.256 nan 8.250 nan 0.000 0.458 144 R N 0.866 121.313 120.500 -0.088 0.000 2.087 144 R HA 0.105 4.447 4.340 0.003 0.000 0.216 144 R C 1.766 178.020 176.300 -0.078 0.000 1.114 144 R CA 1.166 57.229 56.100 -0.062 0.000 1.002 144 R CB 0.116 30.399 30.300 -0.029 0.000 0.903 144 R HN -0.108 nan 8.270 nan 0.000 0.445 145 R N 0.314 120.762 120.500 -0.087 0.000 2.308 145 R HA 0.210 4.552 4.340 0.003 0.000 0.202 145 R C 0.107 176.352 176.300 -0.093 0.000 0.898 145 R CA -0.098 55.964 56.100 -0.064 0.000 1.046 145 R CB 0.092 30.383 30.300 -0.015 0.000 1.026 145 R HN 0.013 nan 8.270 nan 0.000 0.512 146 K N -0.074 120.204 120.400 -0.204 0.000 2.009 146 K HA -0.252 4.070 4.320 0.003 0.000 0.262 146 K C -0.099 176.467 176.600 -0.057 0.000 1.647 146 K CA 1.505 57.663 56.287 -0.216 0.000 0.655 146 K CB -1.536 30.887 32.500 -0.128 0.000 0.797 146 K HN 0.336 nan 8.250 nan 0.000 0.855 147 A N 0.836 123.653 122.820 -0.005 0.000 2.591 147 A HA 0.183 4.505 4.320 0.003 0.000 0.244 147 A C 0.220 177.831 177.584 0.044 0.000 1.031 147 A CA 0.640 52.697 52.037 0.033 0.000 0.767 147 A CB -0.650 18.366 19.000 0.027 0.000 0.942 147 A HN 0.322 nan 8.150 nan 0.000 0.514 148 L N 1.967 123.238 121.223 0.079 0.000 2.416 148 L HA 0.409 4.751 4.340 0.003 0.000 0.262 148 L C 1.327 178.263 176.870 0.112 0.000 1.093 148 L CA -0.565 54.342 54.840 0.111 0.000 0.801 148 L CB 1.362 43.526 42.059 0.175 0.000 1.191 148 L HN 0.898 nan 8.230 nan 0.000 0.459 149 T N -2.952 111.681 114.554 0.132 0.000 2.918 149 T HA 0.037 4.389 4.350 0.003 0.000 0.302 149 T C 0.902 175.698 174.700 0.159 0.000 1.045 149 T CA -0.488 61.700 62.100 0.147 0.000 1.114 149 T CB 1.246 70.234 68.868 0.201 0.000 0.965 149 T HN 0.746 nan 8.240 nan 0.000 0.540 150 E N 1.950 122.232 120.200 0.137 0.000 2.086 150 E HA -0.163 4.189 4.350 0.003 0.000 0.200 150 E C -0.770 175.860 176.600 0.050 0.000 1.012 150 E CA 1.629 58.105 56.400 0.128 0.000 0.812 150 E CB -0.907 28.864 29.700 0.118 0.000 0.743 150 E HN 0.624 nan 8.360 nan 0.000 0.453 151 P HA -0.119 nan 4.420 nan 0.000 0.218 151 P C 0.534 177.762 177.300 -0.120 0.000 1.149 151 P CA 1.267 64.247 63.100 -0.200 0.000 0.817 151 P CB 0.009 31.429 31.700 -0.467 0.000 0.785 152 E N 0.025 120.276 120.200 0.085 0.000 2.031 152 E HA -0.167 4.185 4.350 0.003 0.000 0.193 152 E C 2.189 178.886 176.600 0.161 0.000 0.994 152 E CA 1.380 57.837 56.400 0.095 0.000 0.800 152 E CB -0.707 29.116 29.700 0.205 0.000 0.752 152 E HN 0.121 nan 8.360 nan 0.000 0.447 153 A N 1.396 124.348 122.820 0.220 0.000 1.908 153 A HA -0.238 4.084 4.320 0.003 0.000 0.218 153 A C 2.059 179.792 177.584 0.249 0.000 1.181 153 A CA 1.484 53.686 52.037 0.274 0.000 0.627 153 A CB -0.455 18.691 19.000 0.244 0.000 0.818 153 A HN 0.088 nan 8.150 nan 0.000 0.445 154 R N -2.304 118.257 120.500 0.100 0.000 2.081 154 R HA -0.159 4.183 4.340 0.003 0.000 0.235 154 R C 2.151 178.520 176.300 0.115 0.000 1.131 154 R CA 1.695 57.788 56.100 -0.011 0.000 0.960 154 R CB -0.541 29.555 30.300 -0.339 0.000 0.856 154 R HN 0.734 nan 8.270 nan 0.000 0.436 155 Y N 0.492 120.718 120.300 -0.122 0.000 2.070 155 Y HA -0.330 4.222 4.550 0.003 0.000 0.280 155 Y C 1.916 177.752 175.900 -0.106 0.000 1.148 155 Y CA 1.662 59.637 58.100 -0.208 0.000 1.125 155 Y CB -0.556 37.653 38.460 -0.418 0.000 0.975 155 Y HN -0.030 nan 8.280 nan 0.000 0.492 156 Y N -0.006 120.359 120.300 0.108 0.000 2.133 156 Y HA -0.215 4.337 4.550 0.003 0.000 0.287 156 Y C 2.519 178.398 175.900 -0.034 0.000 1.134 156 Y CA 1.591 59.694 58.100 0.005 0.000 1.133 156 Y CB -1.111 37.430 38.460 0.135 0.000 0.987 156 Y HN 0.130 nan 8.280 nan 0.000 0.502 157 L N -0.289 121.088 121.223 0.255 0.000 2.043 157 L HA -0.306 4.035 4.340 0.003 0.000 0.212 157 L C 2.702 179.670 176.870 0.163 0.000 1.075 157 L CA 1.787 56.775 54.840 0.246 0.000 0.752 157 L CB -0.516 41.781 42.059 0.397 0.000 0.891 157 L HN 0.155 nan 8.230 nan 0.000 0.432 158 R N -0.096 120.488 120.500 0.140 0.000 2.083 158 R HA -0.220 4.121 4.340 0.003 0.000 0.237 158 R C 2.305 178.468 176.300 -0.229 0.000 1.137 158 R CA 1.887 57.907 56.100 -0.133 0.000 0.951 158 R CB -0.160 30.055 30.300 -0.143 0.000 0.851 158 R HN 0.468 nan 8.270 nan 0.000 0.434 159 Q N -0.066 119.535 119.800 -0.332 0.000 2.167 159 Q HA -0.116 4.226 4.340 0.003 0.000 0.202 159 Q C 2.251 178.034 176.000 -0.361 0.000 0.970 159 Q CA 1.406 56.854 55.803 -0.592 0.000 0.855 159 Q CB -0.034 28.161 28.738 -0.906 0.000 0.911 159 Q HN 0.450 nan 8.270 nan 0.000 0.438 160 I N 0.122 120.585 120.570 -0.179 0.000 2.142 160 I HA -0.277 3.895 4.170 0.003 0.000 0.240 160 I C 2.272 178.331 176.117 -0.097 0.000 1.078 160 I CA 0.992 62.234 61.300 -0.098 0.000 1.343 160 I CB -0.369 37.604 38.000 -0.045 0.000 1.046 160 I HN 0.018 nan 8.210 nan 0.000 0.405 161 V N 1.026 120.881 119.914 -0.099 0.000 2.332 161 V HA -0.285 3.837 4.120 0.003 0.000 0.248 161 V C 2.411 178.435 176.094 -0.116 0.000 1.055 161 V CA 1.727 63.958 62.300 -0.114 0.000 1.038 161 V CB -0.497 31.236 31.823 -0.150 0.000 0.651 161 V HN 0.342 nan 8.190 nan 0.000 0.450 162 L N 0.165 121.327 121.223 -0.101 0.000 1.970 162 L HA -0.153 4.189 4.340 0.003 0.000 0.212 162 L C 2.719 179.578 176.870 -0.018 0.000 1.071 162 L CA 2.076 56.912 54.840 -0.006 0.000 0.751 162 L CB -1.337 40.790 42.059 0.112 0.000 0.889 162 L HN 0.464 nan 8.230 nan 0.000 0.432 163 G N -1.133 107.680 108.800 0.022 0.000 2.505 163 G HA2 -0.376 3.586 3.960 0.003 0.000 0.220 163 G HA3 -0.376 3.586 3.960 0.003 0.000 0.220 163 G C 1.757 176.621 174.900 -0.060 0.000 1.145 163 G CA 1.110 46.176 45.100 -0.057 0.000 0.761 163 G HN 0.519 nan 8.290 nan 0.000 0.571 164 C N -0.294 118.953 119.300 -0.088 0.000 2.446 164 C HA 0.110 4.572 4.460 0.003 0.000 0.279 164 C C 2.758 177.592 174.990 -0.261 0.000 1.366 164 C CA 1.204 60.116 59.018 -0.175 0.000 1.763 164 C CB -0.912 26.687 27.740 -0.236 0.000 1.929 164 C HN 0.586 nan 8.230 nan 0.000 0.509 165 Q N -1.199 118.503 119.800 -0.163 0.000 2.084 165 Q HA -0.227 4.115 4.340 0.003 0.000 0.202 165 Q C 1.936 177.901 176.000 -0.059 0.000 0.978 165 Q CA 2.125 57.861 55.803 -0.111 0.000 0.844 165 Q CB -0.357 28.342 28.738 -0.066 0.000 0.898 165 Q HN 0.893 nan 8.270 nan 0.000 0.426 166 Y N 0.433 120.608 120.300 -0.208 0.000 2.242 166 Y HA -0.206 4.346 4.550 0.003 0.000 0.291 166 Y C 1.609 177.474 175.900 -0.059 0.000 1.137 166 Y CA 1.369 59.352 58.100 -0.195 0.000 1.181 166 Y CB -0.008 38.145 38.460 -0.512 0.000 0.989 166 Y HN 0.056 nan 8.280 nan 0.000 0.527 167 L N -0.968 120.304 121.223 0.082 0.000 2.005 167 L HA -0.234 4.107 4.340 0.003 0.000 0.207 167 L C 2.414 179.403 176.870 0.198 0.000 1.072 167 L CA 1.415 56.352 54.840 0.163 0.000 0.744 167 L CB -0.878 41.368 42.059 0.311 0.000 0.895 167 L HN 0.239 nan 8.230 nan 0.000 0.433 168 H N 0.257 119.331 119.070 0.006 0.000 2.387 168 H HA -0.137 4.421 4.556 0.003 0.000 0.299 168 H C 2.247 177.424 175.328 -0.251 0.000 1.090 168 H CA 1.423 57.407 56.048 -0.107 0.000 1.332 168 H CB -0.276 29.351 29.762 -0.226 0.000 1.386 168 H HN 0.331 nan 8.280 nan 0.000 0.516 169 R N 0.316 120.757 120.500 -0.099 0.000 2.276 169 R HA 0.013 4.355 4.340 0.003 0.000 0.203 169 R C 0.581 176.788 176.300 -0.156 0.000 1.017 169 R CA 1.002 57.010 56.100 -0.152 0.000 1.010 169 R CB 0.084 30.303 30.300 -0.136 0.000 0.900 169 R HN 0.170 nan 8.270 nan 0.000 0.469 170 N N 1.043 119.636 118.700 -0.179 0.000 2.251 170 N HA 0.106 4.848 4.740 0.003 0.000 0.217 170 N C -0.445 175.055 175.510 -0.017 0.000 1.124 170 N CA -0.086 52.868 53.050 -0.159 0.000 0.843 170 N CB 0.492 38.785 38.487 -0.323 0.000 1.024 170 N HN 0.184 nan 8.380 nan 0.000 0.501 171 R N -0.550 120.001 120.500 0.085 0.000 3.878 171 R HA -0.119 4.223 4.340 0.003 0.000 0.330 171 R C -0.797 175.638 176.300 0.226 0.000 1.186 171 R CA 0.289 56.537 56.100 0.247 0.000 0.885 171 R CB -1.883 28.502 30.300 0.141 0.000 1.377 171 R HN -0.056 nan 8.270 nan 0.000 0.523 172 V N 1.790 121.855 119.914 0.251 0.000 2.427 172 V HA 0.460 4.582 4.120 0.003 0.000 0.286 172 V C 0.611 176.898 176.094 0.322 0.000 1.034 172 V CA -0.446 61.982 62.300 0.212 0.000 0.893 172 V CB 1.774 33.713 31.823 0.193 0.000 0.982 172 V HN 0.121 nan 8.190 nan 0.000 0.452 173 I N 3.944 124.615 120.570 0.169 0.000 2.362 173 I HA 0.363 4.535 4.170 0.003 0.000 0.289 173 I C 1.220 177.471 176.117 0.224 0.000 0.994 173 I CA -0.603 60.816 61.300 0.197 0.000 1.158 173 I CB 1.371 39.353 38.000 -0.029 0.000 1.315 173 I HN 0.717 nan 8.210 nan 0.000 0.451 174 H N 7.034 126.229 119.070 0.208 0.000 2.276 174 H HA -0.063 4.495 4.556 0.003 0.000 0.301 174 H C 0.965 176.318 175.328 0.041 0.000 1.073 174 H CA 2.139 58.238 56.048 0.085 0.000 1.311 174 H CB 0.443 30.201 29.762 -0.006 0.000 1.379 174 H HN 0.648 nan 8.280 nan 0.000 0.494 175 R N -0.693 119.925 120.500 0.198 0.000 3.977 175 R HA -0.190 4.152 4.340 0.003 0.000 0.428 175 R C -0.341 176.032 176.300 0.122 0.000 1.079 175 R CA 1.279 57.444 56.100 0.110 0.000 1.269 175 R CB -1.513 28.801 30.300 0.023 0.000 1.856 175 R HN 0.318 nan 8.270 nan 0.000 0.551 176 D N 0.344 120.916 120.400 0.288 0.000 2.945 176 D HA 0.238 4.880 4.640 0.003 0.000 0.369 176 D C -0.705 175.750 176.300 0.258 0.000 1.294 176 D CA -0.310 53.825 54.000 0.225 0.000 0.778 176 D CB 0.314 41.161 40.800 0.078 0.000 1.188 176 D HN 0.136 nan 8.370 nan 0.000 0.479 177 L N 1.938 123.250 121.223 0.148 0.000 2.477 177 L HA 0.250 4.592 4.340 0.003 0.000 0.272 177 L C 0.763 177.662 176.870 0.049 0.000 1.157 177 L CA 0.443 55.225 54.840 -0.097 0.000 0.889 177 L CB 0.203 42.188 42.059 -0.122 0.000 1.158 177 L HN 0.140 nan 8.230 nan 0.000 0.473 178 K N 2.136 122.511 120.400 -0.042 0.000 2.571 178 K HA 0.402 4.723 4.320 0.003 0.000 0.289 178 K C 0.260 176.798 176.600 -0.103 0.000 1.028 178 K CA -1.013 55.253 56.287 -0.034 0.000 0.895 178 K CB 1.083 33.440 32.500 -0.238 0.000 1.534 178 K HN 0.216 nan 8.250 nan 0.000 0.421 179 L N 0.510 121.676 121.223 -0.096 0.000 2.043 179 L HA -0.137 4.205 4.340 0.003 0.000 0.212 179 L C 2.252 178.981 176.870 -0.236 0.000 1.075 179 L CA 2.208 56.961 54.840 -0.145 0.000 0.752 179 L CB -0.732 41.245 42.059 -0.136 0.000 0.891 179 L HN 1.059 nan 8.230 nan 0.000 0.432 180 G N -0.931 107.723 108.800 -0.243 0.000 2.598 180 G HA2 -0.175 3.787 3.960 0.003 0.000 0.215 180 G HA3 -0.175 3.787 3.960 0.003 0.000 0.215 180 G C 1.230 175.831 174.900 -0.499 0.000 1.131 180 G CA 0.246 45.163 45.100 -0.305 0.000 0.785 180 G HN 0.308 nan 8.290 nan 0.000 0.539 181 N N -0.091 118.359 118.700 -0.416 0.000 2.336 181 N HA 0.147 4.889 4.740 0.003 0.000 0.189 181 N C 0.068 175.275 175.510 -0.505 0.000 1.113 181 N CA 0.082 52.883 53.050 -0.416 0.000 0.858 181 N CB 0.407 38.804 38.487 -0.150 0.000 0.970 181 N HN 0.220 nan 8.380 nan 0.000 0.471 182 L N 1.078 121.993 121.223 -0.512 0.000 2.283 182 L HA 0.421 4.763 4.340 0.003 0.000 0.281 182 L C -0.681 175.991 176.870 -0.330 0.000 1.033 182 L CA -0.542 54.119 54.840 -0.299 0.000 0.848 182 L CB 0.331 42.276 42.059 -0.190 0.000 1.226 182 L HN -0.189 nan 8.230 nan 0.000 0.429 183 F N 3.228 123.186 119.950 0.013 0.000 2.399 183 F HA 0.564 5.093 4.527 0.003 0.000 0.328 183 F C 0.155 175.994 175.800 0.065 0.000 1.084 183 F CA -0.605 57.416 58.000 0.034 0.000 1.053 183 F CB 1.321 40.356 39.000 0.058 0.000 1.209 183 F HN 0.171 nan 8.300 nan 0.000 0.502 184 L N 3.227 124.612 121.223 0.269 0.000 2.325 184 L HA 0.392 4.733 4.340 0.003 0.000 0.281 184 L C -0.298 176.691 176.870 0.198 0.000 1.004 184 L CA -1.077 53.894 54.840 0.217 0.000 0.823 184 L CB 1.262 43.423 42.059 0.170 0.000 1.236 184 L HN 0.640 nan 8.230 nan 0.000 0.415 185 N N 1.096 119.909 118.700 0.189 0.000 2.379 185 N HA -0.018 4.724 4.740 0.003 0.000 0.260 185 N C 0.724 176.308 175.510 0.124 0.000 1.254 185 N CA -0.468 52.665 53.050 0.138 0.000 0.958 185 N CB 0.607 39.167 38.487 0.121 0.000 1.208 185 N HN 0.558 nan 8.380 nan 0.000 0.532 186 E N -0.758 119.495 120.200 0.088 0.000 2.233 186 E HA -0.217 4.135 4.350 0.003 0.000 0.199 186 E C 0.061 176.711 176.600 0.084 0.000 1.004 186 E CA 1.568 58.011 56.400 0.073 0.000 0.819 186 E CB -0.320 29.408 29.700 0.046 0.000 0.738 186 E HN 0.577 nan 8.360 nan 0.000 0.478 187 D N -0.253 120.208 120.400 0.102 0.000 2.328 187 D HA 0.029 4.671 4.640 0.003 0.000 0.226 187 D C 0.378 176.778 176.300 0.167 0.000 1.066 187 D CA 0.139 54.208 54.000 0.114 0.000 0.861 187 D CB -0.015 40.853 40.800 0.114 0.000 0.912 187 D HN 0.228 nan 8.370 nan 0.000 0.521 188 L N 0.586 121.925 121.223 0.193 0.000 3.678 188 L HA -0.256 4.086 4.340 0.003 0.000 0.425 188 L C -0.100 177.026 176.870 0.427 0.000 1.240 188 L CA 0.770 55.790 54.840 0.300 0.000 0.876 188 L CB -1.728 40.498 42.059 0.277 0.000 1.766 188 L HN 0.086 nan 8.230 nan 0.000 0.917 189 E N -0.045 120.352 120.200 0.328 0.000 2.249 189 E HA 0.462 4.814 4.350 0.003 0.000 0.280 189 E C 0.050 176.843 176.600 0.322 0.000 1.016 189 E CA -0.793 55.810 56.400 0.338 0.000 0.830 189 E CB 2.200 32.073 29.700 0.288 0.000 1.081 189 E HN 0.053 nan 8.360 nan 0.000 0.395 190 V N 4.283 124.368 119.914 0.284 0.000 2.555 190 V HA 0.076 4.198 4.120 0.003 0.000 0.286 190 V C 0.122 176.402 176.094 0.310 0.000 1.044 190 V CA 0.026 62.459 62.300 0.222 0.000 1.026 190 V CB 0.499 32.365 31.823 0.072 0.000 0.981 190 V HN 0.524 nan 8.190 nan 0.000 0.480 191 K N 5.608 126.176 120.400 0.281 0.000 2.502 191 K HA 0.518 4.840 4.320 0.003 0.000 0.254 191 K C -0.731 176.054 176.600 0.308 0.000 0.947 191 K CA -0.514 55.956 56.287 0.306 0.000 0.834 191 K CB 2.286 34.964 32.500 0.296 0.000 1.112 191 K HN 0.498 nan 8.250 nan 0.000 0.427 192 I N 2.009 122.717 120.570 0.230 0.000 2.598 192 I HA 0.099 4.271 4.170 0.003 0.000 0.284 192 I C 1.003 177.263 176.117 0.238 0.000 1.140 192 I CA 0.370 61.745 61.300 0.126 0.000 1.420 192 I CB 0.570 38.593 38.000 0.038 0.000 1.387 192 I HN 0.638 nan 8.210 nan 0.000 0.553 193 G N 3.395 112.334 108.800 0.232 0.000 2.818 193 G HA2 0.399 4.361 3.960 0.003 0.000 0.286 193 G HA3 0.399 4.361 3.960 0.003 0.000 0.286 193 G C -0.962 174.026 174.900 0.146 0.000 1.364 193 G CA -0.346 44.968 45.100 0.357 0.000 0.938 193 G HN 0.630 nan 8.290 nan 0.000 0.490 194 D N -1.480 119.052 120.400 0.220 0.000 4.044 194 D HA -0.172 4.470 4.640 0.003 0.000 0.242 194 D C -0.299 175.884 176.300 -0.197 0.000 1.076 194 D CA 0.313 54.392 54.000 0.132 0.000 1.171 194 D CB -0.907 39.988 40.800 0.158 0.000 0.866 194 D HN 0.267 nan 8.370 nan 0.000 0.413 195 F N 0.469 120.429 119.950 0.015 0.000 2.663 195 F HA 0.311 4.841 4.527 0.004 0.000 0.299 195 F C 2.268 178.013 175.800 -0.091 0.000 1.143 195 F CA 0.236 58.158 58.000 -0.129 0.000 1.387 195 F CB 0.648 39.575 39.000 -0.123 0.000 1.019 195 F HN 0.375 nan 8.300 nan 0.000 0.523 196 G N -0.314 108.507 108.800 0.036 0.000 2.679 196 G HA2 -0.040 3.922 3.960 0.003 0.000 0.212 196 G HA3 -0.040 3.922 3.960 0.003 0.000 0.212 196 G C 1.204 176.101 174.900 -0.004 0.000 1.137 196 G CA 0.460 45.590 45.100 0.050 0.000 0.787 196 G HN 0.434 nan 8.290 nan 0.000 0.534 197 L N -0.215 120.958 121.223 -0.084 0.000 3.086 197 L HA 0.389 4.731 4.340 0.003 0.000 0.274 197 L C 1.320 178.143 176.870 -0.079 0.000 1.184 197 L CA -0.467 54.328 54.840 -0.074 0.000 1.002 197 L CB 0.474 42.482 42.059 -0.085 0.000 1.383 197 L HN 0.152 nan 8.230 nan 0.000 0.582 198 A N 0.329 123.098 122.820 -0.084 0.000 2.425 198 A HA 0.434 4.756 4.320 0.003 0.000 0.242 198 A C 0.161 177.759 177.584 0.023 0.000 1.077 198 A CA 0.599 52.635 52.037 -0.001 0.000 0.781 198 A CB 0.507 19.618 19.000 0.185 0.000 1.020 198 A HN 0.084 nan 8.150 nan 0.000 0.494 199 T N 1.144 115.711 114.554 0.021 0.000 2.952 199 T HA 0.398 4.749 4.350 0.003 0.000 0.305 199 T C -0.840 173.835 174.700 -0.042 0.000 1.064 199 T CA -0.688 61.399 62.100 -0.021 0.000 1.008 199 T CB 0.596 69.434 68.868 -0.049 0.000 1.078 199 T HN 0.616 nan 8.240 nan 0.000 0.459 200 K N 3.182 123.552 120.400 -0.050 0.000 2.312 200 K HA 0.436 4.757 4.320 0.003 0.000 0.287 200 K C -0.224 176.306 176.600 -0.117 0.000 1.062 200 K CA -0.539 55.715 56.287 -0.056 0.000 0.934 200 K CB 1.137 33.614 32.500 -0.037 0.000 1.027 200 K HN 0.372 nan 8.250 nan 0.000 0.478 201 V N 3.920 123.739 119.914 -0.158 0.000 2.572 201 V HA -0.033 4.088 4.120 0.003 0.000 0.291 201 V C 1.141 177.152 176.094 -0.139 0.000 1.039 201 V CA 0.441 62.598 62.300 -0.238 0.000 1.055 201 V CB 1.017 32.643 31.823 -0.329 0.000 0.969 201 V HN 0.803 nan 8.190 nan 0.000 0.482 202 E N 3.326 123.403 120.200 -0.206 0.000 2.413 202 E HA 0.162 4.514 4.350 0.003 0.000 0.203 202 E C -0.548 176.108 176.600 0.095 0.000 0.957 202 E CA 0.473 56.852 56.400 -0.034 0.000 0.950 202 E CB 0.985 30.723 29.700 0.064 0.000 0.957 202 E HN 0.833 nan 8.360 nan 0.000 0.497 203 Y N -1.850 118.439 120.300 -0.019 0.000 2.641 203 Y HA 0.457 5.009 4.550 0.003 0.000 0.333 203 Y C -1.004 174.897 175.900 0.001 0.000 1.174 203 Y CA -1.709 56.386 58.100 -0.007 0.000 1.057 203 Y CB 0.189 38.639 38.460 -0.016 0.000 1.322 203 Y HN -0.374 nan 8.280 nan 0.000 0.457 204 D N 1.547 122.038 120.400 0.152 0.000 2.533 204 D HA 0.362 5.004 4.640 0.003 0.000 0.236 204 D C 1.230 177.581 176.300 0.086 0.000 1.137 204 D CA 2.656 56.709 54.000 0.090 0.000 0.867 204 D CB 0.806 41.662 40.800 0.094 0.000 1.170 204 D HN 1.154 nan 8.370 nan 0.000 0.474 205 G N 2.406 111.213 108.800 0.011 0.000 2.184 205 G HA2 -0.364 3.598 3.960 0.003 0.000 0.264 205 G HA3 -0.364 3.598 3.960 0.003 0.000 0.264 205 G C 0.396 175.249 174.900 -0.079 0.000 0.975 205 G CA 0.409 45.510 45.100 0.001 0.000 0.642 205 G HN 0.681 nan 8.290 nan 0.000 0.536 206 E N 0.870 120.888 120.200 -0.303 0.000 2.558 206 E HA 0.205 4.556 4.350 0.003 0.000 0.255 206 E C 0.223 176.629 176.600 -0.323 0.000 0.968 206 E CA -0.116 55.976 56.400 -0.513 0.000 0.939 206 E CB 0.314 29.357 29.700 -1.095 0.000 0.921 206 E HN 0.196 nan 8.360 nan 0.000 0.477 207 R N 4.334 124.703 120.500 -0.220 0.000 2.265 207 R HA 0.264 4.606 4.340 0.003 0.000 0.328 207 R C -0.420 175.705 176.300 -0.291 0.000 0.969 207 R CA -0.837 55.119 56.100 -0.239 0.000 0.832 207 R CB 0.995 31.208 30.300 -0.146 0.000 1.139 207 R HN 0.413 nan 8.270 nan 0.000 0.457 208 K N 3.296 123.420 120.400 -0.461 0.000 2.412 208 K HA 0.044 4.366 4.320 0.003 0.000 0.281 208 K C 0.991 177.301 176.600 -0.482 0.000 1.027 208 K CA 0.073 56.058 56.287 -0.504 0.000 0.989 208 K CB 0.948 33.028 32.500 -0.700 0.000 0.935 208 K HN 0.545 nan 8.250 nan 0.000 0.475 209 K N -0.427 119.838 120.400 -0.225 0.000 2.367 209 K HA 0.042 4.364 4.320 0.003 0.000 0.195 209 K C 0.565 177.160 176.600 -0.010 0.000 1.060 209 K CA 0.080 56.307 56.287 -0.100 0.000 1.022 209 K CB 0.422 32.883 32.500 -0.065 0.000 0.894 209 K HN 0.596 nan 8.250 nan 0.000 0.540 210 T N -0.592 113.964 114.554 0.004 0.000 2.908 210 T HA 0.596 4.948 4.350 0.003 0.000 0.290 210 T C -0.796 173.982 174.700 0.129 0.000 1.034 210 T CA -0.862 61.273 62.100 0.057 0.000 1.010 210 T CB 2.070 70.955 68.868 0.028 0.000 1.068 210 T HN 0.115 nan 8.240 nan 0.000 0.481 211 L N 2.026 123.308 121.223 0.097 0.000 2.404 211 L HA 0.547 4.888 4.340 0.003 0.000 0.272 211 L C -0.648 176.242 176.870 0.033 0.000 0.980 211 L CA -0.932 53.946 54.840 0.064 0.000 0.836 211 L CB 1.236 43.282 42.059 -0.023 0.000 1.238 211 L HN 1.091 nan 8.230 nan 0.000 0.408 212 C N 5.512 124.843 119.300 0.052 0.000 2.116 212 C HA 0.883 5.345 4.460 0.003 0.000 0.367 212 C C 0.517 175.532 174.990 0.042 0.000 1.039 212 C CA 0.428 59.488 59.018 0.069 0.000 1.465 212 C CB -1.597 26.230 27.740 0.146 0.000 1.783 212 C HN 0.997 nan 8.230 nan 0.000 0.470 213 G N 2.939 111.750 108.800 0.019 0.000 2.316 213 G HA2 0.455 4.417 3.960 0.003 0.000 0.296 213 G HA3 0.455 4.417 3.960 0.003 0.000 0.296 213 G C -0.639 174.256 174.900 -0.008 0.000 1.399 213 G CA 0.153 45.252 45.100 -0.001 0.000 0.833 213 G HN 0.979 nan 8.290 nan 0.000 0.565 214 T N 0.250 114.798 114.554 -0.011 0.000 3.060 214 T HA 0.684 5.036 4.350 0.003 0.000 0.367 214 T C -2.348 172.352 174.700 -0.000 0.000 1.229 214 T CA -1.311 60.794 62.100 0.009 0.000 1.104 214 T CB 1.136 70.029 68.868 0.043 0.000 1.083 214 T HN 0.395 nan 8.240 nan 0.000 0.524 215 P HA 0.263 nan 4.420 nan 0.000 0.270 215 P C 0.800 178.102 177.300 0.003 0.000 1.223 215 P CA -0.447 62.646 63.100 -0.011 0.000 0.785 215 P CB 0.748 32.439 31.700 -0.014 0.000 0.923 216 N N 0.506 119.177 118.700 -0.048 0.000 2.132 216 N HA -0.111 4.631 4.740 0.003 0.000 0.187 216 N C 0.034 175.534 175.510 -0.016 0.000 1.038 216 N CA 1.360 54.323 53.050 -0.145 0.000 0.846 216 N CB -0.382 37.859 38.487 -0.409 0.000 1.012 216 N HN 0.339 nan 8.380 nan 0.000 0.429 217 Y N 1.083 121.467 120.300 0.140 0.000 2.827 217 Y HA 0.377 4.929 4.550 0.003 0.000 0.373 217 Y C -0.007 176.160 175.900 0.445 0.000 1.198 217 Y CA -1.174 57.098 58.100 0.287 0.000 1.589 217 Y CB -0.547 38.006 38.460 0.155 0.000 1.682 217 Y HN 0.101 nan 8.280 nan 0.000 0.506 218 I N 1.866 122.607 120.570 0.286 0.000 2.533 218 I HA 0.306 4.478 4.170 0.003 0.000 0.284 218 I C 0.549 176.252 176.117 -0.690 0.000 1.109 218 I CA -0.277 60.953 61.300 -0.116 0.000 1.412 218 I CB 0.428 38.289 38.000 -0.233 0.000 1.396 218 I HN 0.459 nan 8.210 nan 0.000 0.543 219 A N 9.817 132.153 122.820 -0.806 0.000 2.483 219 A HA 0.285 4.607 4.320 0.003 0.000 0.238 219 A C -1.496 175.423 177.584 -1.109 0.000 1.070 219 A CA -0.979 50.215 52.037 -1.405 0.000 0.770 219 A CB -0.273 18.305 19.000 -0.705 0.000 1.008 219 A HN 0.701 nan 8.150 nan 0.000 0.497 220 P HA -0.210 nan 4.420 nan 0.000 0.216 220 P C 0.983 178.023 177.300 -0.432 0.000 1.150 220 P CA 1.617 64.327 63.100 -0.650 0.000 0.837 220 P CB 0.024 31.441 31.700 -0.472 0.000 0.786 221 E N 0.253 120.225 120.200 -0.380 0.000 2.478 221 E HA -0.032 4.320 4.350 0.003 0.000 0.198 221 E C 1.588 178.053 176.600 -0.225 0.000 1.046 221 E CA 0.594 56.854 56.400 -0.233 0.000 0.870 221 E CB -0.875 28.736 29.700 -0.149 0.000 0.818 221 E HN 0.121 nan 8.360 nan 0.000 0.527 222 V N 1.159 120.857 119.914 -0.359 0.000 2.599 222 V HA -0.096 4.025 4.120 0.003 0.000 0.245 222 V C 2.491 178.399 176.094 -0.310 0.000 1.046 222 V CA 0.709 62.784 62.300 -0.375 0.000 1.065 222 V CB -0.364 31.129 31.823 -0.550 0.000 0.703 222 V HN 0.177 nan 8.190 nan 0.000 0.464 223 L N 0.990 121.986 121.223 -0.379 0.000 2.093 223 L HA -0.121 4.221 4.340 0.003 0.000 0.208 223 L C 2.484 179.221 176.870 -0.222 0.000 1.085 223 L CA 1.924 56.548 54.840 -0.359 0.000 0.755 223 L CB -0.517 41.267 42.059 -0.457 0.000 0.904 223 L HN 0.546 nan 8.230 nan 0.000 0.435 224 S N -1.206 114.379 115.700 -0.192 0.000 2.593 224 S HA -0.005 4.467 4.470 0.003 0.000 0.217 224 S C 0.723 175.268 174.600 -0.092 0.000 0.966 224 S CA -0.296 57.828 58.200 -0.125 0.000 0.914 224 S CB -0.149 62.981 63.200 -0.116 0.000 0.776 224 S HN 0.353 nan 8.310 nan 0.000 0.523 225 K N 0.163 120.506 120.400 -0.095 0.000 3.257 225 K HA -0.164 4.158 4.320 0.003 0.000 0.270 225 K C 0.283 176.860 176.600 -0.039 0.000 0.984 225 K CA 0.729 56.985 56.287 -0.052 0.000 0.739 225 K CB -1.249 31.225 32.500 -0.043 0.000 1.351 225 K HN 0.233 nan 8.250 nan 0.000 0.463 226 K N 0.820 121.195 120.400 -0.043 0.000 2.374 226 K HA 0.119 4.441 4.320 0.003 0.000 0.196 226 K C 0.404 176.987 176.600 -0.029 0.000 1.023 226 K CA 0.841 57.105 56.287 -0.039 0.000 1.103 226 K CB 0.830 33.299 32.500 -0.051 0.000 0.848 226 K HN 0.616 nan 8.250 nan 0.000 0.528 227 G N 1.062 109.854 108.800 -0.015 0.000 3.039 227 G HA2 -0.122 3.840 3.960 0.003 0.000 0.686 227 G HA3 -0.122 3.840 3.960 0.003 0.000 0.686 227 G C -1.179 173.711 174.900 -0.016 0.000 1.066 227 G CA -0.306 44.765 45.100 -0.047 0.000 0.774 227 G HN 0.602 nan 8.290 nan 0.000 0.591 228 H N -0.825 118.173 119.070 -0.121 0.000 2.961 228 H HA 0.917 5.475 4.556 0.003 0.000 0.371 228 H C 0.083 175.303 175.328 -0.180 0.000 1.190 228 H CA -0.295 55.671 56.048 -0.137 0.000 1.138 228 H CB 1.841 31.517 29.762 -0.143 0.000 1.816 228 H HN 1.059 nan 8.280 nan 0.000 0.551 229 S N 0.407 116.055 115.700 -0.087 0.000 3.341 229 S HA 0.244 4.716 4.470 0.003 0.000 0.326 229 S C 0.218 174.701 174.600 -0.195 0.000 1.178 229 S CA -0.701 57.329 58.200 -0.283 0.000 1.002 229 S CB -0.084 62.931 63.200 -0.308 0.000 1.385 229 S HN 0.481 nan 8.310 nan 0.000 0.710 230 F N 1.785 121.646 119.950 -0.149 0.000 2.214 230 F HA -0.121 4.407 4.527 0.003 0.000 0.302 230 F C 2.079 177.869 175.800 -0.018 0.000 1.063 230 F CA 1.732 59.564 58.000 -0.280 0.000 1.319 230 F CB -0.639 38.034 39.000 -0.545 0.000 1.046 230 F HN 0.513 nan 8.300 nan 0.000 0.505 231 E N 0.014 120.327 120.200 0.188 0.000 2.338 231 E HA -0.119 4.233 4.350 0.003 0.000 0.197 231 E C 2.401 179.122 176.600 0.201 0.000 1.007 231 E CA 1.013 57.530 56.400 0.195 0.000 0.849 231 E CB -0.519 29.262 29.700 0.135 0.000 0.774 231 E HN 0.437 nan 8.360 nan 0.000 0.506 232 V N -0.624 119.381 119.914 0.152 0.000 2.469 232 V HA -0.263 3.859 4.120 0.003 0.000 0.251 232 V C 1.367 177.604 176.094 0.238 0.000 1.064 232 V CA 2.041 64.416 62.300 0.126 0.000 1.066 232 V CB -0.313 31.515 31.823 0.008 0.000 0.667 232 V HN 0.012 nan 8.190 nan 0.000 0.461 233 D N 0.533 121.102 120.400 0.282 0.000 2.149 233 D HA -0.041 4.601 4.640 0.003 0.000 0.201 233 D C 2.268 178.697 176.300 0.214 0.000 0.972 233 D CA 1.532 55.700 54.000 0.279 0.000 0.835 233 D CB -0.200 40.836 40.800 0.393 0.000 0.966 233 D HN 0.457 nan 8.370 nan 0.000 0.476 234 V N 0.047 120.105 119.914 0.241 0.000 2.358 234 V HA -0.204 3.917 4.120 0.003 0.000 0.246 234 V C 2.089 178.266 176.094 0.138 0.000 1.047 234 V CA 1.227 63.623 62.300 0.161 0.000 1.035 234 V CB -0.555 31.369 31.823 0.168 0.000 0.658 234 V HN 0.288 nan 8.190 nan 0.000 0.452 235 W N 1.080 122.391 121.300 0.019 0.000 2.335 235 W HA -0.220 4.441 4.660 0.003 0.000 0.311 235 W C 2.765 179.253 176.519 -0.052 0.000 1.213 235 W CA 2.093 59.423 57.345 -0.025 0.000 1.274 235 W CB -0.226 29.212 29.460 -0.037 0.000 1.148 235 W HN 0.134 nan 8.180 nan 0.000 0.498 236 S N 0.491 116.320 115.700 0.215 0.000 2.368 236 S HA -0.213 4.259 4.470 0.003 0.000 0.225 236 S C 1.762 176.277 174.600 -0.140 0.000 1.030 236 S CA 1.695 59.942 58.200 0.079 0.000 0.999 236 S CB -0.561 62.771 63.200 0.221 0.000 0.844 236 S HN 0.271 nan 8.310 nan 0.000 0.459 237 I N 1.561 122.085 120.570 -0.076 0.000 2.361 237 I HA -0.120 4.052 4.170 0.003 0.000 0.251 237 I C 2.662 178.662 176.117 -0.194 0.000 1.133 237 I CA 0.882 62.120 61.300 -0.103 0.000 1.413 237 I CB -0.991 36.988 38.000 -0.035 0.000 1.073 237 I HN 0.344 nan 8.210 nan 0.000 0.424 238 G N 0.725 109.368 108.800 -0.262 0.000 2.529 238 G HA2 -0.299 3.663 3.960 0.003 0.000 0.219 238 G HA3 -0.299 3.663 3.960 0.003 0.000 0.219 238 G C 1.650 176.250 174.900 -0.500 0.000 1.177 238 G CA 1.362 46.229 45.100 -0.389 0.000 0.773 238 G HN 0.449 nan 8.290 nan 0.000 0.573 239 C N 0.120 118.986 119.300 -0.724 0.000 2.450 239 C HA 0.175 4.637 4.460 0.003 0.000 0.279 239 C C 2.851 177.392 174.990 -0.747 0.000 1.335 239 C CA 0.253 58.722 59.018 -0.914 0.000 1.749 239 C CB -1.011 25.845 27.740 -1.474 0.000 1.963 239 C HN 0.464 nan 8.230 nan 0.000 0.501 240 I N 0.671 120.900 120.570 -0.569 0.000 2.202 240 I HA -0.279 3.893 4.170 0.003 0.000 0.242 240 I C 2.699 178.720 176.117 -0.159 0.000 1.091 240 I CA 1.697 62.838 61.300 -0.264 0.000 1.368 240 I CB -0.452 37.478 38.000 -0.117 0.000 1.058 240 I HN 0.325 nan 8.210 nan 0.000 0.410 241 M N -0.044 119.457 119.600 -0.165 0.000 2.082 241 M HA -0.335 4.147 4.480 0.003 0.000 0.258 241 M C 2.488 178.694 176.300 -0.157 0.000 1.069 241 M CA 2.131 57.340 55.300 -0.150 0.000 1.102 241 M CB -0.411 32.066 32.600 -0.205 0.000 1.336 241 M HN 0.240 nan 8.290 nan 0.000 0.404 242 Y N 0.633 120.754 120.300 -0.299 0.000 2.114 242 Y HA -0.293 4.259 4.550 0.003 0.000 0.282 242 Y C 2.183 177.977 175.900 -0.178 0.000 1.165 242 Y CA 2.590 60.528 58.100 -0.269 0.000 1.148 242 Y CB -0.608 37.630 38.460 -0.369 0.000 0.972 242 Y HN 0.293 nan 8.280 nan 0.000 0.504 243 T N 1.092 115.679 114.554 0.055 0.000 2.777 243 T HA -0.169 4.183 4.350 0.003 0.000 0.266 243 T C 1.969 176.696 174.700 0.046 0.000 1.040 243 T CA 1.653 63.793 62.100 0.067 0.000 1.141 243 T CB -0.465 68.407 68.868 0.005 0.000 0.868 243 T HN 0.310 nan 8.240 nan 0.000 0.444 244 L N 0.100 121.330 121.223 0.011 0.000 2.093 244 L HA 0.040 4.382 4.340 0.003 0.000 0.208 244 L C 2.394 179.287 176.870 0.038 0.000 1.085 244 L CA 1.062 55.940 54.840 0.062 0.000 0.755 244 L CB -0.418 41.686 42.059 0.075 0.000 0.904 244 L HN 0.251 nan 8.230 nan 0.000 0.435 245 L N -1.407 119.784 121.223 -0.053 0.000 2.209 245 L HA -0.070 4.272 4.340 0.003 0.000 0.207 245 L C 2.163 178.970 176.870 -0.106 0.000 1.094 245 L CA 0.383 55.176 54.840 -0.078 0.000 0.790 245 L CB 0.044 42.007 42.059 -0.160 0.000 0.932 245 L HN 0.034 nan 8.230 nan 0.000 0.447 246 V N -1.028 118.756 119.914 -0.217 0.000 3.125 246 V HA 0.212 4.334 4.120 0.003 0.000 0.249 246 V C 1.627 177.703 176.094 -0.029 0.000 1.113 246 V CA 1.070 63.236 62.300 -0.223 0.000 1.106 246 V CB 0.199 31.630 31.823 -0.653 0.000 0.768 246 V HN 0.619 nan 8.190 nan 0.000 0.468 247 G N 1.415 110.242 108.800 0.045 0.000 2.176 247 G HA2 -0.250 3.712 3.960 0.003 0.000 0.253 247 G HA3 -0.250 3.712 3.960 0.003 0.000 0.253 247 G C 0.161 175.216 174.900 0.260 0.000 0.979 247 G CA 0.503 45.687 45.100 0.138 0.000 0.641 247 G HN 0.725 nan 8.290 nan 0.000 0.530 248 K N -1.099 119.442 120.400 0.235 0.000 2.556 248 K HA 0.673 4.995 4.320 0.003 0.000 0.274 248 K C -3.469 173.302 176.600 0.285 0.000 0.966 248 K CA -2.325 54.120 56.287 0.263 0.000 0.865 248 K CB 2.144 34.764 32.500 0.200 0.000 1.444 248 K HN -0.053 nan 8.250 nan 0.000 0.433 249 P HA 0.020 nan 4.420 nan 0.000 0.267 249 P C -1.976 175.254 177.300 -0.117 0.000 1.200 249 P CA -1.037 62.145 63.100 0.135 0.000 0.772 249 P CB 0.155 31.972 31.700 0.196 0.000 0.855 250 P HA -0.062 nan 4.420 nan 0.000 0.221 250 P C -0.156 176.570 177.300 -0.957 0.000 1.150 250 P CA 1.506 63.736 63.100 -1.450 0.000 0.800 250 P CB 0.077 30.570 31.700 -2.011 0.000 0.787 251 F N 0.148 120.011 119.950 -0.145 0.000 2.523 251 F HA 0.382 4.911 4.527 0.003 0.000 0.322 251 F C 0.510 176.339 175.800 0.049 0.000 1.361 251 F CA -0.871 57.130 58.000 0.002 0.000 1.151 251 F CB 0.664 39.716 39.000 0.086 0.000 1.391 251 F HN -0.212 nan 8.300 nan 0.000 0.566 252 E N 1.891 122.172 120.200 0.135 0.000 2.175 252 E HA 0.566 4.918 4.350 0.003 0.000 0.278 252 E C -0.178 176.476 176.600 0.089 0.000 0.969 252 E CA -0.254 56.213 56.400 0.112 0.000 0.796 252 E CB 1.536 31.287 29.700 0.085 0.000 1.104 252 E HN 0.503 nan 8.360 nan 0.000 0.395 253 T N -0.371 114.226 114.554 0.071 0.000 2.669 253 T HA 0.260 4.612 4.350 0.003 0.000 0.283 253 T C 0.655 175.368 174.700 0.021 0.000 1.019 253 T CA -0.208 61.919 62.100 0.046 0.000 1.039 253 T CB 1.012 69.907 68.868 0.044 0.000 1.374 253 T HN 0.263 nan 8.240 nan 0.000 0.523 254 S N -1.151 114.555 115.700 0.010 0.000 2.558 254 S HA 0.243 4.715 4.470 0.003 0.000 0.217 254 S C 0.685 175.271 174.600 -0.023 0.000 0.975 254 S CA -0.446 57.752 58.200 -0.003 0.000 0.912 254 S CB -0.720 62.480 63.200 0.000 0.000 0.776 254 S HN 0.851 nan 8.310 nan 0.000 0.526 255 C N 1.982 121.262 119.300 -0.033 0.000 2.364 255 C HA 0.575 5.036 4.460 0.003 0.000 0.324 255 C C 1.407 176.326 174.990 -0.119 0.000 1.234 255 C CA -1.104 57.873 59.018 -0.067 0.000 1.417 255 C CB 0.124 27.832 27.740 -0.053 0.000 2.101 255 C HN 0.481 nan 8.230 nan 0.000 0.466 256 L N 5.405 126.511 121.223 -0.195 0.000 2.051 256 L HA -0.127 4.214 4.340 0.003 0.000 0.214 256 L C 2.342 178.854 176.870 -0.597 0.000 1.076 256 L CA 2.065 56.669 54.840 -0.394 0.000 0.758 256 L CB -0.243 41.546 42.059 -0.450 0.000 0.890 256 L HN 0.708 nan 8.230 nan 0.000 0.433 257 K N -0.461 119.705 120.400 -0.391 0.000 2.148 257 K HA -0.113 4.209 4.320 0.003 0.000 0.204 257 K C 1.958 178.515 176.600 -0.073 0.000 1.050 257 K CA 1.090 57.234 56.287 -0.240 0.000 0.942 257 K CB -0.412 32.025 32.500 -0.104 0.000 0.724 257 K HN 0.454 nan 8.250 nan 0.000 0.446 258 E N 0.587 120.753 120.200 -0.057 0.000 2.072 258 E HA -0.079 4.273 4.350 0.003 0.000 0.191 258 E C 2.076 178.709 176.600 0.056 0.000 0.985 258 E CA 1.024 57.431 56.400 0.011 0.000 0.801 258 E CB -0.490 29.216 29.700 0.011 0.000 0.750 258 E HN 0.243 nan 8.360 nan 0.000 0.452 259 T N 1.400 115.976 114.554 0.037 0.000 2.635 259 T HA -0.191 4.160 4.350 0.003 0.000 0.267 259 T C 1.716 176.545 174.700 0.215 0.000 1.040 259 T CA 1.376 63.551 62.100 0.125 0.000 1.156 259 T CB -0.402 68.514 68.868 0.080 0.000 0.863 259 T HN 0.148 nan 8.240 nan 0.000 0.430 260 Y N 0.806 121.101 120.300 -0.008 0.000 2.207 260 Y HA 0.028 4.580 4.550 0.003 0.000 0.287 260 Y C 2.241 178.105 175.900 -0.060 0.000 1.156 260 Y CA -0.110 57.954 58.100 -0.060 0.000 1.182 260 Y CB -1.079 37.346 38.460 -0.058 0.000 0.979 260 Y HN 0.188 nan 8.280 nan 0.000 0.521 261 L N -0.576 120.740 121.223 0.155 0.000 2.056 261 L HA -0.212 4.130 4.340 0.003 0.000 0.207 261 L C 2.667 179.585 176.870 0.081 0.000 1.078 261 L CA 1.202 56.094 54.840 0.086 0.000 0.749 261 L CB -0.231 41.871 42.059 0.072 0.000 0.901 261 L HN 0.057 nan 8.230 nan 0.000 0.433 262 R N -0.178 120.397 120.500 0.124 0.000 2.083 262 R HA -0.188 4.154 4.340 0.003 0.000 0.237 262 R C 2.201 178.573 176.300 0.120 0.000 1.137 262 R CA 1.820 58.037 56.100 0.195 0.000 0.951 262 R CB -0.736 29.759 30.300 0.326 0.000 0.851 262 R HN 0.384 nan 8.270 nan 0.000 0.434 263 I N 1.103 121.610 120.570 -0.106 0.000 2.151 263 I HA -0.327 3.844 4.170 0.003 0.000 0.243 263 I C 2.790 178.779 176.117 -0.213 0.000 1.080 263 I CA 1.374 62.407 61.300 -0.446 0.000 1.339 263 I CB -0.361 37.341 38.000 -0.497 0.000 1.039 263 I HN 0.103 nan 8.210 nan 0.000 0.409 264 K N 1.585 121.903 120.400 -0.137 0.000 2.097 264 K HA -0.163 4.159 4.320 0.003 0.000 0.206 264 K C 1.440 178.025 176.600 -0.024 0.000 1.049 264 K CA 1.524 57.747 56.287 -0.107 0.000 0.933 264 K CB -0.036 32.413 32.500 -0.085 0.000 0.717 264 K HN 0.324 nan 8.250 nan 0.000 0.442 265 K N 0.863 121.282 120.400 0.032 0.000 2.520 265 K HA 0.078 4.400 4.320 0.003 0.000 0.205 265 K C 0.064 176.749 176.600 0.141 0.000 1.035 265 K CA -0.151 56.179 56.287 0.072 0.000 1.188 265 K CB -0.163 32.380 32.500 0.071 0.000 0.894 265 K HN 0.205 nan 8.250 nan 0.000 0.497 266 N N 2.253 121.072 118.700 0.198 0.000 2.686 266 N HA -0.225 4.517 4.740 0.003 0.000 0.249 266 N C -0.871 174.935 175.510 0.493 0.000 1.082 266 N CA 0.407 53.692 53.050 0.393 0.000 0.725 266 N CB -0.385 38.292 38.487 0.317 0.000 1.009 266 N HN 0.410 nan 8.380 nan 0.000 0.545 267 E N 0.848 121.320 120.200 0.453 0.000 1.852 267 E HA 0.064 4.416 4.350 0.003 0.000 0.276 267 E C -0.616 176.194 176.600 0.350 0.000 1.163 267 E CA -0.219 56.367 56.400 0.310 0.000 1.117 267 E CB 0.011 29.842 29.700 0.218 0.000 1.124 267 E HN 0.392 nan 8.360 nan 0.000 0.458 268 Y N -0.711 119.603 120.300 0.023 0.000 2.634 268 Y HA 0.706 5.258 4.550 0.003 0.000 0.340 268 Y C -0.722 175.086 175.900 -0.154 0.000 1.058 268 Y CA -1.294 56.630 58.100 -0.293 0.000 1.081 268 Y CB 1.289 39.228 38.460 -0.867 0.000 1.295 268 Y HN 0.049 nan 8.280 nan 0.000 0.487 269 S N 1.478 117.079 115.700 -0.164 0.000 2.546 269 S HA 0.649 5.121 4.470 0.003 0.000 0.272 269 S C -1.450 173.204 174.600 0.089 0.000 1.140 269 S CA -0.816 57.288 58.200 -0.160 0.000 0.920 269 S CB 0.995 64.114 63.200 -0.134 0.000 1.083 269 S HN 0.766 nan 8.310 nan 0.000 0.476 270 I N 3.108 123.710 120.570 0.053 0.000 2.352 270 I HA 0.358 4.530 4.170 0.003 0.000 0.290 270 I C -2.104 173.956 176.117 -0.095 0.000 1.036 270 I CA -2.098 59.227 61.300 0.042 0.000 1.336 270 I CB 0.667 38.671 38.000 0.007 0.000 1.407 270 I HN 0.478 nan 8.210 nan 0.000 0.497 271 P HA 0.070 nan 4.420 nan 0.000 0.269 271 P C -0.041 177.051 177.300 -0.346 0.000 1.217 271 P CA -0.259 62.706 63.100 -0.224 0.000 0.783 271 P CB 0.693 32.245 31.700 -0.247 0.000 0.898 272 K N 0.137 120.426 120.400 -0.185 0.000 2.243 272 K HA -0.067 4.254 4.320 0.003 0.000 0.201 272 K C 1.727 178.270 176.600 -0.095 0.000 1.051 272 K CA 1.177 57.403 56.287 -0.102 0.000 0.970 272 K CB -0.949 31.542 32.500 -0.015 0.000 0.755 272 K HN 0.648 nan 8.250 nan 0.000 0.465 273 H N -0.693 118.357 119.070 -0.032 0.000 2.521 273 H HA 0.046 4.604 4.556 0.003 0.000 0.286 273 H C 0.183 175.489 175.328 -0.036 0.000 1.034 273 H CA 0.106 56.137 56.048 -0.029 0.000 1.278 273 H CB -0.195 29.551 29.762 -0.028 0.000 1.386 273 H HN -0.092 nan 8.280 nan 0.000 0.567 274 I N 2.836 123.185 120.570 -0.370 0.000 2.618 274 I HA -0.062 4.109 4.170 0.003 0.000 0.284 274 I C 0.088 176.143 176.117 -0.104 0.000 1.146 274 I CA -0.364 60.805 61.300 -0.218 0.000 1.425 274 I CB -0.165 37.653 38.000 -0.304 0.000 1.383 274 I HN 0.376 nan 8.210 nan 0.000 0.562 275 N N 9.154 127.829 118.700 -0.041 0.000 2.412 275 N HA 0.023 4.765 4.740 0.003 0.000 0.254 275 N C -1.515 173.976 175.510 -0.031 0.000 1.232 275 N CA -0.988 52.056 53.050 -0.011 0.000 0.880 275 N CB 0.316 38.823 38.487 0.033 0.000 1.076 275 N HN 0.328 nan 8.380 nan 0.000 0.458 276 P HA -0.141 nan 4.420 nan 0.000 0.216 276 P C 1.284 178.574 177.300 -0.017 0.000 1.150 276 P CA 0.840 63.925 63.100 -0.023 0.000 0.843 276 P CB 0.328 32.022 31.700 -0.010 0.000 0.787 277 V N -0.187 119.733 119.914 0.010 0.000 2.427 277 V HA -0.221 3.901 4.120 0.003 0.000 0.248 277 V C 2.454 178.544 176.094 -0.007 0.000 1.051 277 V CA 2.105 64.426 62.300 0.035 0.000 1.048 277 V CB -1.770 30.104 31.823 0.086 0.000 0.666 277 V HN 0.114 nan 8.190 nan 0.000 0.456 278 A N 0.347 123.131 122.820 -0.059 0.000 1.855 278 A HA -0.028 4.294 4.320 0.003 0.000 0.215 278 A C 2.451 179.862 177.584 -0.289 0.000 1.191 278 A CA 1.831 53.663 52.037 -0.342 0.000 0.613 278 A CB -0.918 17.896 19.000 -0.311 0.000 0.829 278 A HN 0.557 nan 8.150 nan 0.000 0.442 279 A N -0.691 122.028 122.820 -0.167 0.000 2.032 279 A HA -0.144 4.178 4.320 0.003 0.000 0.221 279 A C 2.442 179.983 177.584 -0.072 0.000 1.165 279 A CA 2.314 54.283 52.037 -0.113 0.000 0.645 279 A CB -0.756 18.193 19.000 -0.085 0.000 0.807 279 A HN 0.607 nan 8.150 nan 0.000 0.453 280 S N -1.293 114.365 115.700 -0.069 0.000 2.425 280 S HA -0.033 4.439 4.470 0.003 0.000 0.225 280 S C 1.840 176.418 174.600 -0.036 0.000 1.024 280 S CA 1.074 59.256 58.200 -0.031 0.000 0.951 280 S CB -0.343 62.850 63.200 -0.011 0.000 0.796 280 S HN 0.470 nan 8.310 nan 0.000 0.498 281 L N 2.086 123.253 121.223 -0.092 0.000 2.023 281 L HA 0.190 4.532 4.340 0.003 0.000 0.205 281 L C 2.022 178.825 176.870 -0.111 0.000 1.073 281 L CA 1.606 56.388 54.840 -0.096 0.000 0.745 281 L CB -0.898 41.061 42.059 -0.167 0.000 0.900 281 L HN 0.371 nan 8.230 nan 0.000 0.435 282 I N -0.293 120.174 120.570 -0.172 0.000 2.091 282 I HA -0.462 3.710 4.170 0.003 0.000 0.240 282 I C 2.596 178.681 176.117 -0.052 0.000 1.046 282 I CA 2.103 63.322 61.300 -0.136 0.000 1.306 282 I CB -0.621 37.314 38.000 -0.107 0.000 1.018 282 I HN 0.459 nan 8.210 nan 0.000 0.404 283 Q N 0.607 120.429 119.800 0.036 0.000 2.030 283 Q HA -0.253 4.088 4.340 0.003 0.000 0.204 283 Q C 2.266 178.313 176.000 0.078 0.000 0.986 283 Q CA 1.626 57.504 55.803 0.124 0.000 0.843 283 Q CB -0.250 28.555 28.738 0.112 0.000 0.904 283 Q HN 0.447 nan 8.270 nan 0.000 0.420 284 K N 0.359 120.784 120.400 0.041 0.000 2.059 284 K HA -0.192 4.130 4.320 0.003 0.000 0.212 284 K C 2.052 178.682 176.600 0.051 0.000 1.050 284 K CA 1.808 58.124 56.287 0.047 0.000 0.927 284 K CB -0.114 32.410 32.500 0.039 0.000 0.714 284 K HN 0.203 nan 8.250 nan 0.000 0.447 285 M N 0.113 119.719 119.600 0.011 0.000 2.200 285 M HA -0.075 4.407 4.480 0.003 0.000 0.265 285 M C 0.711 176.995 176.300 -0.027 0.000 1.066 285 M CA 0.986 56.282 55.300 -0.007 0.000 1.127 285 M CB 0.215 32.771 32.600 -0.073 0.000 1.379 285 M HN 0.049 nan 8.290 nan 0.000 0.420 286 L N 1.680 122.847 121.223 -0.094 0.000 2.583 286 L HA 0.144 4.486 4.340 0.003 0.000 0.239 286 L C -0.405 176.580 176.870 0.191 0.000 1.347 286 L CA -0.115 54.645 54.840 -0.134 0.000 1.246 286 L CB -0.498 41.275 42.059 -0.477 0.000 1.496 286 L HN 0.303 nan 8.230 nan 0.000 0.413 287 Q N -0.697 119.259 119.800 0.260 0.000 2.345 287 Q HA 0.274 4.616 4.340 0.003 0.000 0.268 287 Q C 0.782 176.927 176.000 0.241 0.000 1.054 287 Q CA -0.595 55.356 55.803 0.246 0.000 0.835 287 Q CB 2.357 31.193 28.738 0.163 0.000 1.339 287 Q HN 0.192 nan 8.270 nan 0.000 0.447 288 T N 0.015 114.673 114.554 0.173 0.000 2.788 288 T HA -0.136 4.215 4.350 0.003 0.000 0.268 288 T C 0.398 175.115 174.700 0.028 0.000 1.044 288 T CA 1.353 63.500 62.100 0.079 0.000 1.139 288 T CB -0.072 68.831 68.868 0.059 0.000 0.867 288 T HN 0.493 nan 8.240 nan 0.000 0.454 289 D N 2.031 122.463 120.400 0.053 0.000 2.365 289 D HA 0.130 4.772 4.640 0.003 0.000 0.237 289 D C -1.424 174.906 176.300 0.050 0.000 1.190 289 D CA -2.655 51.366 54.000 0.035 0.000 0.867 289 D CB 1.455 42.278 40.800 0.039 0.000 1.050 289 D HN 0.057 nan 8.370 nan 0.000 0.491 290 P HA -0.166 nan 4.420 nan 0.000 0.218 290 P C 1.208 178.544 177.300 0.061 0.000 1.149 290 P CA 1.263 64.394 63.100 0.051 0.000 0.817 290 P CB -0.182 31.531 31.700 0.022 0.000 0.785 291 T N -1.580 113.001 114.554 0.045 0.000 2.822 291 T HA -0.117 4.235 4.350 0.003 0.000 0.270 291 T C 1.941 176.672 174.700 0.051 0.000 1.064 291 T CA 1.460 63.587 62.100 0.045 0.000 1.131 291 T CB -1.066 67.821 68.868 0.032 0.000 0.858 291 T HN 0.101 nan 8.240 nan 0.000 0.483 292 A N 1.230 124.085 122.820 0.057 0.000 2.218 292 A HA 0.254 4.576 4.320 0.003 0.000 0.209 292 A C 1.266 178.892 177.584 0.071 0.000 1.168 292 A CA -0.463 51.610 52.037 0.060 0.000 0.804 292 A CB -0.139 18.896 19.000 0.060 0.000 0.834 292 A HN 0.504 nan 8.150 nan 0.000 0.482 293 R N 0.618 121.168 120.500 0.084 0.000 2.459 293 R HA 0.396 4.737 4.340 0.003 0.000 0.281 293 R C -2.679 173.669 176.300 0.080 0.000 1.050 293 R CA -1.928 54.228 56.100 0.093 0.000 1.055 293 R CB -0.274 30.102 30.300 0.126 0.000 1.045 293 R HN 0.041 nan 8.270 nan 0.000 0.495 294 P HA -0.048 nan 4.420 nan 0.000 0.269 294 P C -0.108 177.236 177.300 0.073 0.000 1.217 294 P CA -0.008 63.131 63.100 0.065 0.000 0.783 294 P CB 0.391 32.130 31.700 0.064 0.000 0.898 295 T N -1.323 113.266 114.554 0.058 0.000 2.922 295 T HA 0.191 4.543 4.350 0.003 0.000 0.285 295 T C 1.218 175.949 174.700 0.052 0.000 1.005 295 T CA -0.571 61.567 62.100 0.063 0.000 1.061 295 T CB 0.283 69.169 68.868 0.030 0.000 1.007 295 T HN 0.181 nan 8.240 nan 0.000 0.502 296 I N 2.214 122.829 120.570 0.075 0.000 2.367 296 I HA -0.218 3.954 4.170 0.003 0.000 0.256 296 I C 1.918 178.020 176.117 -0.025 0.000 1.132 296 I CA 1.707 63.016 61.300 0.015 0.000 1.397 296 I CB -0.662 37.319 38.000 -0.032 0.000 1.074 296 I HN 0.777 nan 8.210 nan 0.000 0.435 297 N N -0.555 118.134 118.700 -0.019 0.000 2.416 297 N HA -0.093 4.649 4.740 0.003 0.000 0.177 297 N C 1.444 176.940 175.510 -0.023 0.000 1.036 297 N CA 0.432 53.462 53.050 -0.033 0.000 0.901 297 N CB 0.008 38.475 38.487 -0.033 0.000 0.976 297 N HN 0.445 nan 8.380 nan 0.000 0.444 298 E N 0.562 120.760 120.200 -0.002 0.000 2.418 298 E HA -0.011 4.340 4.350 0.003 0.000 0.197 298 E C 1.576 178.189 176.600 0.021 0.000 1.026 298 E CA 0.304 56.713 56.400 0.014 0.000 0.862 298 E CB 0.237 29.955 29.700 0.031 0.000 0.799 298 E HN 0.353 nan 8.360 nan 0.000 0.518 299 L N 0.079 121.302 121.223 0.000 0.000 2.095 299 L HA -0.093 4.249 4.340 0.003 0.000 0.204 299 L C 2.102 178.952 176.870 -0.032 0.000 1.080 299 L CA 0.697 55.556 54.840 0.033 0.000 0.759 299 L CB -0.152 41.920 42.059 0.022 0.000 0.914 299 L HN 0.197 nan 8.230 nan 0.000 0.439 300 L N -0.173 120.906 121.223 -0.240 0.000 2.275 300 L HA -0.122 4.220 4.340 0.003 0.000 0.215 300 L C 1.734 178.536 176.870 -0.113 0.000 1.119 300 L CA 0.558 55.124 54.840 -0.456 0.000 0.790 300 L CB -0.574 41.241 42.059 -0.407 0.000 0.919 300 L HN 0.380 nan 8.230 nan 0.000 0.443 301 N N 0.125 118.816 118.700 -0.015 0.000 2.515 301 N HA -0.077 4.665 4.740 0.003 0.000 0.185 301 N C 0.322 175.901 175.510 0.115 0.000 1.109 301 N CA 0.392 53.468 53.050 0.043 0.000 0.903 301 N CB -0.174 38.328 38.487 0.025 0.000 0.969 301 N HN 0.394 nan 8.380 nan 0.000 0.450 302 D N 0.631 121.157 120.400 0.210 0.000 2.372 302 D HA -0.019 4.623 4.640 0.003 0.000 0.243 302 D C 1.199 177.647 176.300 0.247 0.000 1.121 302 D CA -0.070 54.079 54.000 0.247 0.000 0.898 302 D CB 1.192 42.189 40.800 0.329 0.000 1.202 302 D HN 0.006 nan 8.370 nan 0.000 0.428 303 E N 2.466 122.763 120.200 0.162 0.000 2.171 303 E HA -0.242 4.110 4.350 0.003 0.000 0.197 303 E C 1.513 178.177 176.600 0.108 0.000 0.997 303 E CA 0.663 57.132 56.400 0.115 0.000 0.810 303 E CB -0.092 29.659 29.700 0.085 0.000 0.738 303 E HN 0.661 nan 8.360 nan 0.000 0.467 304 F N 0.096 120.018 119.950 -0.046 0.000 2.120 304 F HA -0.246 4.283 4.527 0.003 0.000 0.300 304 F C 1.445 177.074 175.800 -0.285 0.000 1.095 304 F CA 1.633 59.506 58.000 -0.211 0.000 1.249 304 F CB -0.321 38.460 39.000 -0.365 0.000 0.995 304 F HN 0.023 nan 8.300 nan 0.000 0.480 305 F N -0.446 119.429 119.950 -0.126 0.000 2.317 305 F HA -0.003 4.526 4.527 0.003 0.000 0.293 305 F C 2.649 178.353 175.800 -0.158 0.000 1.085 305 F CA 1.285 59.145 58.000 -0.233 0.000 1.390 305 F CB -1.194 37.746 39.000 -0.099 0.000 1.077 305 F HN -0.047 nan 8.300 nan 0.000 0.517 306 T N -4.104 110.516 114.554 0.109 0.000 3.067 306 T HA 0.014 4.366 4.350 0.003 0.000 0.261 306 T C 1.336 176.045 174.700 0.016 0.000 1.110 306 T CA 1.058 63.194 62.100 0.059 0.000 1.113 306 T CB -0.243 68.664 68.868 0.065 0.000 0.917 306 T HN 0.056 nan 8.240 nan 0.000 0.499 307 S N 0.283 115.976 115.700 -0.011 0.000 2.730 307 S HA 0.532 5.004 4.470 0.003 0.000 0.244 307 S C 0.688 175.260 174.600 -0.048 0.000 1.022 307 S CA -0.532 57.658 58.200 -0.017 0.000 1.014 307 S CB 0.802 64.003 63.200 0.001 0.000 0.963 307 S HN 0.790 nan 8.310 nan 0.000 0.540 308 G N 0.379 109.117 108.800 -0.104 0.000 2.600 308 G HA2 0.538 4.500 3.960 0.003 0.000 0.303 308 G HA3 0.538 4.500 3.960 0.003 0.000 0.303 308 G C -1.554 173.303 174.900 -0.071 0.000 1.253 308 G CA -0.680 44.340 45.100 -0.134 0.000 0.974 308 G HN 0.187 nan 8.290 nan 0.000 0.483 309 Y N 0.787 120.966 120.300 -0.202 0.000 2.402 309 Y HA 0.545 5.097 4.550 0.003 0.000 0.333 309 Y C 0.011 175.763 175.900 -0.248 0.000 1.076 309 Y CA -1.255 56.721 58.100 -0.207 0.000 1.299 309 Y CB 0.419 38.739 38.460 -0.233 0.000 1.197 309 Y HN 0.257 nan 8.280 nan 0.000 0.517 310 I N 9.644 129.826 120.570 -0.646 0.000 2.420 310 I HA 0.304 4.475 4.170 0.003 0.000 0.282 310 I C -2.219 173.418 176.117 -0.799 0.000 1.019 310 I CA -2.196 58.725 61.300 -0.630 0.000 1.130 310 I CB 1.222 39.083 38.000 -0.232 0.000 1.262 310 I HN 0.495 nan 8.210 nan 0.000 0.454 311 P HA 0.000 nan 4.420 nan 0.000 0.266 311 P C 0.616 177.830 177.300 -0.143 0.000 1.193 311 P CA -0.023 62.715 63.100 -0.603 0.000 0.770 311 P CB 1.222 32.625 31.700 -0.494 0.000 0.836 312 A N 3.488 126.293 122.820 -0.025 0.000 2.014 312 A HA -0.060 4.262 4.320 0.003 0.000 0.218 312 A C 1.118 178.784 177.584 0.137 0.000 1.163 312 A CA 1.119 53.194 52.037 0.064 0.000 0.652 312 A CB -0.355 18.682 19.000 0.062 0.000 0.808 312 A HN 0.754 nan 8.150 nan 0.000 0.449 313 R N -2.118 118.409 120.500 0.045 0.000 2.690 313 R HA 0.653 4.995 4.340 0.003 0.000 0.269 313 R C -2.134 174.027 176.300 -0.231 0.000 1.037 313 R CA -0.817 55.270 56.100 -0.021 0.000 0.877 313 R CB 0.442 30.770 30.300 0.047 0.000 1.255 313 R HN 0.065 nan 8.270 nan 0.000 0.467 314 L N 1.971 122.971 121.223 -0.372 0.000 2.346 314 L HA 0.629 4.971 4.340 0.003 0.000 0.274 314 L C -2.054 174.742 176.870 -0.124 0.000 1.007 314 L CA -2.277 52.381 54.840 -0.303 0.000 0.818 314 L CB 2.295 44.031 42.059 -0.537 0.000 1.284 314 L HN 0.615 nan 8.230 nan 0.000 0.424 315 P HA 0.169 nan 4.420 nan 0.000 0.277 315 P C 0.927 178.209 177.300 -0.029 0.000 1.240 315 P CA -0.568 62.506 63.100 -0.044 0.000 0.798 315 P CB 1.333 33.003 31.700 -0.051 0.000 0.979 316 I N 1.694 122.260 120.570 -0.005 0.000 2.236 316 I HA -0.253 3.919 4.170 0.003 0.000 0.249 316 I C 2.365 178.481 176.117 -0.001 0.000 1.102 316 I CA 2.475 63.781 61.300 0.010 0.000 1.365 316 I CB -1.979 36.028 38.000 0.013 0.000 1.051 316 I HN 0.492 nan 8.210 nan 0.000 0.420 317 T N -0.825 113.716 114.554 -0.021 0.000 2.778 317 T HA -0.239 4.113 4.350 0.003 0.000 0.269 317 T C 1.994 176.673 174.700 -0.035 0.000 1.050 317 T CA 1.401 63.482 62.100 -0.031 0.000 1.137 317 T CB -1.479 67.358 68.868 -0.052 0.000 0.860 317 T HN 0.592 nan 8.240 nan 0.000 0.468 318 C N 0.472 119.749 119.300 -0.038 0.000 2.491 318 C HA 0.393 4.855 4.460 0.003 0.000 0.277 318 C C 2.407 177.410 174.990 0.023 0.000 1.455 318 C CA -0.623 58.374 59.018 -0.035 0.000 1.758 318 C CB -2.080 25.625 27.740 -0.058 0.000 1.745 318 C HN 0.557 nan 8.230 nan 0.000 0.558 319 L N 1.853 123.094 121.223 0.029 0.000 2.275 319 L HA -0.026 4.315 4.340 0.003 0.000 0.215 319 L C 2.776 179.657 176.870 0.018 0.000 1.119 319 L CA 2.067 56.931 54.840 0.040 0.000 0.790 319 L CB -0.241 41.841 42.059 0.039 0.000 0.919 319 L HN 0.767 nan 8.230 nan 0.000 0.443 320 T N -4.986 109.568 114.554 0.001 0.000 3.028 320 T HA 0.273 4.625 4.350 0.003 0.000 0.262 320 T C 0.399 175.086 174.700 -0.021 0.000 0.916 320 T CA -0.336 61.759 62.100 -0.009 0.000 0.873 320 T CB 0.581 69.443 68.868 -0.009 0.000 1.232 320 T HN -0.159 nan 8.240 nan 0.000 0.529 321 I N 2.750 123.302 120.570 -0.030 0.000 2.433 321 I HA 0.512 4.684 4.170 0.003 0.000 0.292 321 I C -2.991 173.089 176.117 -0.063 0.000 1.001 321 I CA -3.318 57.954 61.300 -0.046 0.000 1.119 321 I CB 1.275 39.242 38.000 -0.056 0.000 1.289 321 I HN -0.126 nan 8.210 nan 0.000 0.438 322 P HA 0.177 nan 4.420 nan 0.000 0.266 322 P C -2.179 175.031 177.300 -0.149 0.000 1.215 322 P CA -0.525 62.531 63.100 -0.072 0.000 0.763 322 P CB -0.218 31.456 31.700 -0.043 0.000 0.806 326 S N -0.431 115.314 115.700 0.076 0.000 2.585 326 S HA 0.308 4.779 4.470 0.003 0.000 0.273 326 S C 1.171 175.787 174.600 0.028 0.000 1.339 326 S CA -0.535 57.686 58.200 0.035 0.000 1.028 326 S CB 1.435 64.636 63.200 0.002 0.000 0.906 326 S HN 0.288 nan 8.310 nan 0.000 0.528 327 I N 1.583 122.154 120.570 0.002 0.000 2.493 327 I HA 0.226 4.398 4.170 0.003 0.000 0.254 327 I C 0.941 177.056 176.117 -0.005 0.000 1.160 327 I CA 1.280 62.572 61.300 -0.013 0.000 1.445 327 I CB -0.761 37.222 38.000 -0.029 0.000 1.086 327 I HN 0.973 nan 8.210 nan 0.000 0.433 328 A N 0.000 122.819 122.820 -0.002 0.000 2.254 328 A HA 0.000 4.322 4.320 0.003 0.000 0.244 328 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 328 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 328 A HN 0.000 nan 8.150 nan 0.000 0.486