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 2gje_1_A DATA FIRST_RESID 65 DATA SEQUENCE RARRAQLPPA FDVVHWNDED ISRGHLLRVL HRDTFVVLDY HRQARXLTEE DATA SEQUENCE GNKAERVVSV XLPAVYTARF LAVLEGRSEK VEVHSRYTNA TFTPNPAAPY DATA SEQUENCE TFTLKCTSTR PXXXXXXXXX XXXDETFEWT VEFDVAESLX LQRFLTQALH DATA SEQUENCE YNTGFAR 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 65 R HA 0.000 nan 4.340 nan 0.000 0.208 65 R C 0.000 176.307 176.300 0.011 0.000 0.893 65 R CA 0.000 56.107 56.100 0.011 0.000 0.921 65 R CB 0.000 30.307 30.300 0.011 0.000 0.687 66 A N 1.211 124.037 122.820 0.010 0.000 1.972 66 A HA -0.106 4.215 4.320 0.000 0.000 0.219 66 A C 1.998 179.588 177.584 0.011 0.000 1.169 66 A CA 1.302 53.345 52.037 0.010 0.000 0.635 66 A CB -0.291 18.714 19.000 0.008 0.000 0.810 66 A HN 0.170 nan 8.150 nan 0.000 0.446 67 R N -0.130 120.377 120.500 0.012 0.000 2.080 67 R HA -0.055 4.285 4.340 0.000 0.000 0.222 67 R C 2.326 178.637 176.300 0.017 0.000 1.107 67 R CA 1.026 57.134 56.100 0.014 0.000 0.980 67 R CB -0.198 30.110 30.300 0.013 0.000 0.879 67 R HN 0.670 nan 8.270 nan 0.000 0.439 68 R N -0.119 120.392 120.500 0.018 0.000 2.328 68 R HA 0.055 4.395 4.340 0.000 0.000 0.207 68 R C 1.550 177.863 176.300 0.022 0.000 1.056 68 R CA 1.050 57.164 56.100 0.022 0.000 1.016 68 R CB -0.140 30.174 30.300 0.023 0.000 0.872 68 R HN 0.089 nan 8.270 nan 0.000 0.471 69 A N 1.804 124.634 122.820 0.017 0.000 1.832 69 A HA -0.089 4.231 4.320 0.000 0.000 0.214 69 A C 1.836 179.429 177.584 0.014 0.000 1.242 69 A CA 0.704 52.748 52.037 0.012 0.000 0.603 69 A CB -0.370 18.636 19.000 0.010 0.000 0.902 69 A HN 0.348 nan 8.150 nan 0.000 0.455 70 Q N -0.699 119.110 119.800 0.015 0.000 2.561 70 Q HA 0.153 4.493 4.340 0.000 0.000 0.217 70 Q C -0.357 175.658 176.000 0.026 0.000 0.980 70 Q CA 0.198 56.011 55.803 0.018 0.000 0.927 70 Q CB -0.338 28.409 28.738 0.016 0.000 0.980 70 Q HN 0.432 nan 8.270 nan 0.000 0.525 71 L N -0.028 121.213 121.223 0.031 0.000 2.358 71 L HA 0.410 4.750 4.340 0.000 0.000 0.268 71 L C -2.135 174.772 176.870 0.062 0.000 1.032 71 L CA -2.643 52.223 54.840 0.042 0.000 0.805 71 L CB 0.601 42.682 42.059 0.037 0.000 1.253 71 L HN -0.156 nan 8.230 nan 0.000 0.452 72 P HA 0.077 nan 4.420 nan 0.000 0.257 72 P C -2.424 174.969 177.300 0.156 0.000 1.189 72 P CA -0.473 62.705 63.100 0.131 0.000 0.780 72 P CB -0.271 31.500 31.700 0.120 0.000 0.772 73 P HA 0.217 nan 4.420 nan 0.000 0.262 73 P C -0.605 176.906 177.300 0.352 0.000 1.182 73 P CA 0.794 64.019 63.100 0.210 0.000 0.761 73 P CB 0.545 32.320 31.700 0.124 0.000 0.795 74 A N 3.037 126.023 122.820 0.278 0.000 2.586 74 A HA 0.791 5.111 4.320 0.000 0.000 0.290 74 A C -1.787 175.856 177.584 0.099 0.000 1.086 74 A CA -0.528 51.587 52.037 0.129 0.000 0.665 74 A CB 1.121 20.124 19.000 0.006 0.000 1.279 74 A HN 0.449 nan 8.150 nan 0.000 0.423 75 F N 0.038 119.845 119.950 -0.239 0.000 2.630 75 F HA 0.693 5.220 4.527 0.000 0.000 0.325 75 F C -1.804 173.885 175.800 -0.186 0.000 1.184 75 F CA -1.114 56.780 58.000 -0.177 0.000 1.011 75 F CB 1.079 39.976 39.000 -0.172 0.000 1.268 75 F HN 0.344 nan 8.300 nan 0.000 0.480 76 D N 3.744 124.082 120.400 -0.103 0.000 2.249 76 D HA 0.429 5.069 4.640 0.000 0.000 0.246 76 D C -0.635 175.649 176.300 -0.028 0.000 1.114 76 D CA -0.246 53.636 54.000 -0.197 0.000 0.854 76 D CB 2.237 42.923 40.800 -0.191 0.000 1.132 76 D HN 0.477 nan 8.370 nan 0.000 0.461 77 V N 3.389 123.271 119.914 -0.053 0.000 2.348 77 V HA 0.213 4.333 4.120 0.000 0.000 0.270 77 V C -0.113 175.907 176.094 -0.123 0.000 1.037 77 V CA -0.535 61.815 62.300 0.085 0.000 0.872 77 V CB 1.152 33.127 31.823 0.254 0.000 1.002 77 V HN 0.313 nan 8.190 nan 0.000 0.464 78 V N 4.910 124.661 119.914 -0.272 0.000 2.435 78 V HA 0.475 4.595 4.120 0.000 0.000 0.290 78 V C -0.404 175.243 176.094 -0.745 0.000 1.030 78 V CA -0.670 61.310 62.300 -0.535 0.000 0.881 78 V CB 1.354 32.849 31.823 -0.546 0.000 0.983 78 V HN 0.940 nan 8.190 nan 0.000 0.445 79 H N 2.171 120.809 119.070 -0.720 0.000 2.511 79 H HA 0.325 4.881 4.556 0.000 0.000 0.228 79 H C -0.755 174.282 175.328 -0.485 0.000 1.424 79 H CA -0.519 55.175 56.048 -0.590 0.000 1.321 79 H CB 0.220 29.512 29.762 -0.783 0.000 1.720 79 H HN 0.709 nan 8.280 nan 0.000 0.512 80 W N 0.791 121.992 121.300 -0.165 0.000 2.126 80 W HA 0.245 4.905 4.660 0.000 0.000 0.346 80 W C 0.501 176.981 176.519 -0.065 0.000 1.279 80 W CA -0.353 56.925 57.345 -0.111 0.000 1.259 80 W CB 0.552 29.959 29.460 -0.088 0.000 1.133 80 W HN 0.357 nan 8.180 nan 0.000 0.592 81 N N 0.897 119.748 118.700 0.252 0.000 2.751 81 N HA 0.002 4.742 4.740 0.000 0.000 0.238 81 N C -0.301 175.266 175.510 0.095 0.000 1.351 81 N CA -0.186 52.947 53.050 0.137 0.000 0.751 81 N CB 0.427 38.984 38.487 0.115 0.000 1.342 81 N HN 0.420 nan 8.380 nan 0.000 0.540 82 D N 0.918 121.347 120.400 0.050 0.000 2.310 82 D HA -0.157 4.483 4.640 0.000 0.000 0.212 82 D C 1.537 177.846 176.300 0.015 0.000 0.965 82 D CA 0.866 54.868 54.000 0.004 0.000 0.879 82 D CB 0.484 41.260 40.800 -0.040 0.000 0.921 82 D HN 0.688 nan 8.370 nan 0.000 0.510 83 E N 0.509 120.727 120.200 0.029 0.000 2.028 83 E HA -0.162 4.188 4.350 0.000 0.000 0.191 83 E C -0.057 176.564 176.600 0.035 0.000 0.988 83 E CA 0.876 57.292 56.400 0.028 0.000 0.799 83 E CB 0.333 30.052 29.700 0.032 0.000 0.755 83 E HN -0.040 nan 8.360 nan 0.000 0.447 84 D N -0.542 119.888 120.400 0.050 0.000 2.336 84 D HA 0.134 4.774 4.640 0.000 0.000 0.248 84 D C 0.181 176.526 176.300 0.075 0.000 1.326 84 D CA -0.387 53.646 54.000 0.055 0.000 0.973 84 D CB 0.429 41.262 40.800 0.055 0.000 1.255 84 D HN 0.171 nan 8.370 nan 0.000 0.558 85 I N 1.857 122.470 120.570 0.072 0.000 3.330 85 I HA -0.137 4.034 4.170 0.000 0.000 0.298 85 I C 1.605 177.792 176.117 0.117 0.000 1.317 85 I CA 0.660 62.017 61.300 0.095 0.000 1.334 85 I CB -0.506 37.539 38.000 0.075 0.000 1.031 85 I HN 0.294 nan 8.210 nan 0.000 0.547 86 S N 0.674 116.439 115.700 0.107 0.000 2.660 86 S HA 0.197 4.667 4.470 0.000 0.000 0.227 86 S C 1.048 175.736 174.600 0.145 0.000 0.948 86 S CA -0.465 57.806 58.200 0.118 0.000 0.948 86 S CB -0.045 63.209 63.200 0.089 0.000 0.779 86 S HN 0.536 nan 8.310 nan 0.000 0.487 87 R N 0.190 120.790 120.500 0.167 0.000 2.517 87 R HA 0.223 4.563 4.340 0.000 0.000 0.434 87 R C 0.232 176.666 176.300 0.224 0.000 0.884 87 R CA -0.103 56.122 56.100 0.208 0.000 1.090 87 R CB 0.677 31.069 30.300 0.153 0.000 1.601 87 R HN 0.301 nan 8.270 nan 0.000 0.579 88 G N 2.282 111.217 108.800 0.225 0.000 2.404 88 G HA2 0.326 4.286 3.960 0.000 0.000 0.316 88 G HA3 0.326 4.286 3.960 0.000 0.000 0.316 88 G C -0.319 174.683 174.900 0.170 0.000 1.074 88 G CA -0.124 45.095 45.100 0.199 0.000 0.989 88 G HN 0.304 nan 8.290 nan 0.000 0.430 89 H N 0.912 119.915 119.070 -0.112 0.000 2.961 89 H HA 0.676 5.232 4.556 0.000 0.000 0.371 89 H C -2.189 172.743 175.328 -0.659 0.000 1.190 89 H CA -1.324 54.464 56.048 -0.432 0.000 1.138 89 H CB 2.348 31.699 29.762 -0.685 0.000 1.816 89 H HN 0.390 nan 8.280 nan 0.000 0.551 90 L N 2.570 123.429 121.223 -0.608 0.000 2.491 90 L HA 0.329 4.669 4.340 0.000 0.000 0.267 90 L C -1.873 174.729 176.870 -0.447 0.000 0.971 90 L CA -0.674 53.784 54.840 -0.636 0.000 0.857 90 L CB 1.531 43.113 42.059 -0.795 0.000 1.226 90 L HN 0.574 nan 8.230 nan 0.000 0.408 91 L N 5.035 126.046 121.223 -0.355 0.000 2.276 91 L HA 0.555 4.895 4.340 0.000 0.000 0.286 91 L C -0.181 176.515 176.870 -0.291 0.000 1.061 91 L CA 0.149 54.835 54.840 -0.257 0.000 0.807 91 L CB 0.897 42.861 42.059 -0.158 0.000 1.177 91 L HN 0.664 nan 8.230 nan 0.000 0.429 92 R N 3.541 123.886 120.500 -0.259 0.000 2.338 92 R HA 0.620 4.960 4.340 0.000 0.000 0.317 92 R C -1.430 174.642 176.300 -0.380 0.000 0.968 92 R CA -0.627 55.277 56.100 -0.326 0.000 0.849 92 R CB 1.420 31.581 30.300 -0.233 0.000 1.128 92 R HN 0.484 nan 8.270 nan 0.000 0.448 93 V N 6.758 126.250 119.914 -0.704 0.000 2.334 93 V HA 0.348 4.468 4.120 0.000 0.000 0.281 93 V C -0.462 175.200 176.094 -0.720 0.000 1.016 93 V CA -0.708 61.110 62.300 -0.803 0.000 0.832 93 V CB 0.960 31.945 31.823 -1.396 0.000 0.999 93 V HN 0.549 nan 8.190 nan 0.000 0.439 94 L N 2.184 123.269 121.223 -0.231 0.000 2.309 94 L HA 0.808 5.148 4.340 0.000 0.000 0.261 94 L C -0.567 176.559 176.870 0.426 0.000 1.021 94 L CA -0.881 54.020 54.840 0.102 0.000 0.823 94 L CB 1.874 43.972 42.059 0.065 0.000 1.366 94 L HN 0.675 nan 8.230 nan 0.000 0.423 95 H N 0.074 119.393 119.070 0.416 0.000 2.800 95 H HA 0.667 5.223 4.556 0.000 0.000 0.322 95 H C -1.218 174.234 175.328 0.207 0.000 0.979 95 H CA -0.672 55.570 56.048 0.322 0.000 1.277 95 H CB 1.268 31.175 29.762 0.242 0.000 1.484 95 H HN 0.734 nan 8.280 nan 0.000 0.512 96 R N 4.123 124.614 120.500 -0.014 0.000 2.388 96 R HA 0.178 4.518 4.340 0.000 0.000 0.314 96 R C -0.914 175.361 176.300 -0.041 0.000 0.959 96 R CA -0.532 55.579 56.100 0.019 0.000 0.851 96 R CB 0.503 30.872 30.300 0.114 0.000 1.168 96 R HN 0.867 nan 8.270 nan 0.000 0.472 97 D N 3.725 124.034 120.400 -0.152 0.000 3.301 97 D HA -0.192 4.448 4.640 0.000 0.000 0.220 97 D C 0.198 176.271 176.300 -0.380 0.000 1.173 97 D CA 2.023 55.926 54.000 -0.161 0.000 0.974 97 D CB -0.389 40.400 40.800 -0.018 0.000 0.853 97 D HN 1.017 nan 8.370 nan 0.000 0.396 98 T N -2.135 112.144 114.554 -0.459 0.000 4.242 98 T HA -0.322 4.028 4.350 0.000 0.000 0.327 98 T C 0.042 174.440 174.700 -0.503 0.000 0.837 98 T CA 1.159 62.999 62.100 -0.433 0.000 1.949 98 T CB -2.125 66.477 68.868 -0.445 0.000 1.943 98 T HN 0.286 nan 8.240 nan 0.000 0.863 99 F N 0.525 120.333 119.950 -0.237 0.000 2.445 99 F HA 0.610 5.137 4.527 0.000 0.000 0.348 99 F C 0.160 175.959 175.800 -0.003 0.000 1.125 99 F CA -1.808 56.151 58.000 -0.067 0.000 0.983 99 F CB 2.018 40.998 39.000 -0.033 0.000 1.198 99 F HN 0.043 nan 8.300 nan 0.000 0.436 100 V N 5.437 125.555 119.914 0.339 0.000 2.387 100 V HA 0.236 4.357 4.120 0.000 0.000 0.260 100 V C -0.046 176.198 176.094 0.251 0.000 1.054 100 V CA -0.391 62.107 62.300 0.330 0.000 0.967 100 V CB 0.662 32.670 31.823 0.309 0.000 1.036 100 V HN 0.419 nan 8.190 nan 0.000 0.481 101 V N 7.173 127.199 119.914 0.188 0.000 2.398 101 V HA 0.464 4.584 4.120 0.000 0.000 0.286 101 V C -0.006 176.112 176.094 0.040 0.000 1.026 101 V CA -0.543 61.815 62.300 0.097 0.000 0.868 101 V CB 1.690 33.552 31.823 0.065 0.000 0.982 101 V HN 0.606 nan 8.190 nan 0.000 0.443 102 L N 4.148 125.401 121.223 0.050 0.000 2.317 102 L HA 0.651 4.991 4.340 0.000 0.000 0.281 102 L C -1.029 175.869 176.870 0.046 0.000 1.024 102 L CA -0.557 54.306 54.840 0.038 0.000 0.810 102 L CB 1.651 43.784 42.059 0.124 0.000 1.240 102 L HN 0.578 nan 8.230 nan 0.000 0.427 103 D N 1.632 122.042 120.400 0.016 0.000 2.469 103 D HA 0.222 4.863 4.640 0.000 0.000 0.251 103 D C -0.959 175.370 176.300 0.048 0.000 1.173 103 D CA -0.217 53.808 54.000 0.042 0.000 0.882 103 D CB 1.280 42.171 40.800 0.151 0.000 1.129 103 D HN 0.274 nan 8.370 nan 0.000 0.549 104 Y N 2.812 122.947 120.300 -0.276 0.000 2.452 104 Y HA 0.306 4.857 4.550 0.000 0.000 0.348 104 Y C -0.572 175.132 175.900 -0.328 0.000 0.985 104 Y CA -0.276 57.544 58.100 -0.466 0.000 1.214 104 Y CB 0.009 37.703 38.460 -1.276 0.000 1.136 104 Y HN 0.403 nan 8.280 nan 0.000 0.523 105 H N 4.544 123.388 119.070 -0.376 0.000 2.483 105 H HA 0.547 5.104 4.556 0.000 0.000 0.338 105 H C -0.432 174.754 175.328 -0.237 0.000 1.152 105 H CA -0.701 55.219 56.048 -0.213 0.000 1.264 105 H CB 1.021 30.667 29.762 -0.194 0.000 1.510 105 H HN 0.710 nan 8.280 nan 0.000 0.530 106 R N 1.094 121.643 120.500 0.082 0.000 2.803 106 R HA 0.409 4.749 4.340 0.000 0.000 0.276 106 R C -0.922 175.496 176.300 0.198 0.000 0.978 106 R CA -1.086 55.108 56.100 0.157 0.000 0.939 106 R CB 1.390 31.796 30.300 0.177 0.000 1.179 106 R HN 0.530 nan 8.270 nan 0.000 0.472 107 Q N 1.350 121.301 119.800 0.253 0.000 2.314 107 Q HA 0.315 4.655 4.340 0.000 0.000 0.257 107 Q C -0.298 175.796 176.000 0.156 0.000 0.975 107 Q CA -0.038 55.944 55.803 0.298 0.000 0.933 107 Q CB 1.586 30.550 28.738 0.377 0.000 1.195 107 Q HN 0.874 nan 8.270 nan 0.000 0.426 108 A N 4.948 127.829 122.820 0.103 0.000 2.288 108 A HA 0.209 4.529 4.320 0.000 0.000 0.216 108 A C 0.123 177.719 177.584 0.020 0.000 1.199 108 A CA 0.038 52.108 52.037 0.054 0.000 0.891 108 A CB 0.408 19.430 19.000 0.036 0.000 0.923 108 A HN 0.759 nan 8.150 nan 0.000 0.500 112 T N -0.793 113.680 114.554 -0.134 0.000 2.962 112 T HA -0.056 4.294 4.350 0.000 0.000 0.270 112 T C 0.651 175.302 174.700 -0.082 0.000 1.088 112 T CA 1.102 63.146 62.100 -0.093 0.000 1.127 112 T CB -0.361 68.466 68.868 -0.069 0.000 0.883 112 T HN 0.490 nan 8.240 nan 0.000 0.493 113 E N 1.439 121.585 120.200 -0.090 0.000 2.302 113 E HA 0.507 4.857 4.350 0.000 0.000 0.255 113 E C -0.148 176.405 176.600 -0.078 0.000 1.099 113 E CA -1.166 55.191 56.400 -0.072 0.000 0.929 113 E CB 0.465 30.127 29.700 -0.063 0.000 1.203 113 E HN 0.533 nan 8.360 nan 0.000 0.459 114 E N -0.164 120.000 120.200 -0.060 0.000 2.280 114 E HA 0.620 4.970 4.350 0.000 0.000 0.264 114 E C 0.343 176.910 176.600 -0.056 0.000 1.064 114 E CA -0.184 56.182 56.400 -0.057 0.000 0.900 114 E CB 1.210 30.886 29.700 -0.041 0.000 1.123 114 E HN 0.891 nan 8.360 nan 0.000 0.418 115 G N 0.837 109.606 108.800 -0.051 0.000 2.331 115 G HA2 -0.105 3.855 3.960 0.000 0.000 0.479 115 G HA3 -0.105 3.855 3.960 0.000 0.000 0.479 115 G C -1.270 173.603 174.900 -0.046 0.000 1.262 115 G CA -0.576 44.498 45.100 -0.043 0.000 1.029 115 G HN 0.696 nan 8.290 nan 0.000 0.487 116 N N 1.145 119.827 118.700 -0.030 0.000 2.482 116 N HA 0.298 5.038 4.740 0.000 0.000 0.242 116 N C 0.939 176.434 175.510 -0.025 0.000 1.100 116 N CA -0.461 52.580 53.050 -0.014 0.000 0.946 116 N CB 1.190 39.684 38.487 0.011 0.000 1.227 116 N HN 0.436 nan 8.380 nan 0.000 0.508 117 K N 1.371 121.725 120.400 -0.076 0.000 2.034 117 K HA -0.162 4.158 4.320 0.000 0.000 0.214 117 K C 0.904 177.492 176.600 -0.021 0.000 1.051 117 K CA 1.053 57.229 56.287 -0.186 0.000 0.931 117 K CB -0.136 32.098 32.500 -0.444 0.000 0.715 117 K HN 0.517 nan 8.250 nan 0.000 0.446 118 A N 0.791 123.728 122.820 0.195 0.000 2.279 118 A HA 0.406 4.726 4.320 0.000 0.000 0.303 118 A C -0.696 177.026 177.584 0.230 0.000 1.108 118 A CA -0.435 51.816 52.037 0.356 0.000 0.830 118 A CB 0.653 19.905 19.000 0.420 0.000 1.106 118 A HN 0.211 nan 8.150 nan 0.000 0.493 119 E N 0.874 121.209 120.200 0.225 0.000 2.302 119 E HA 0.248 4.599 4.350 0.000 0.000 0.263 119 E C -0.723 175.853 176.600 -0.041 0.000 0.897 119 E CA -0.576 55.883 56.400 0.098 0.000 0.809 119 E CB 1.052 30.777 29.700 0.041 0.000 1.270 119 E HN 0.688 nan 8.360 nan 0.000 0.410 120 R N 3.641 123.992 120.500 -0.248 0.000 2.458 120 R HA 0.059 4.399 4.340 0.000 0.000 0.303 120 R C 0.198 176.253 176.300 -0.408 0.000 1.013 120 R CA 0.165 55.810 56.100 -0.759 0.000 1.026 120 R CB 0.598 30.491 30.300 -0.679 0.000 0.948 120 R HN 0.408 nan 8.270 nan 0.000 0.417 121 V N 4.755 124.440 119.914 -0.382 0.000 2.627 121 V HA 0.093 4.213 4.120 0.000 0.000 0.239 121 V C 0.180 176.093 176.094 -0.302 0.000 1.077 121 V CA 0.596 62.697 62.300 -0.331 0.000 1.103 121 V CB 0.875 32.463 31.823 -0.392 0.000 0.802 121 V HN 0.573 nan 8.190 nan 0.000 0.482 122 V N -0.496 119.278 119.914 -0.234 0.000 2.851 122 V HA 0.677 4.797 4.120 0.000 0.000 0.307 122 V C -1.253 174.809 176.094 -0.052 0.000 1.129 122 V CA -0.162 62.081 62.300 -0.095 0.000 0.932 122 V CB 2.265 34.156 31.823 0.114 0.000 1.024 122 V HN 0.218 nan 8.190 nan 0.000 0.426 123 S N 5.371 121.051 115.700 -0.034 0.000 2.594 123 S HA 0.720 5.190 4.470 0.000 0.000 0.322 123 S C -0.532 174.093 174.600 0.043 0.000 1.085 123 S CA -0.398 57.796 58.200 -0.011 0.000 1.116 123 S CB 0.912 64.076 63.200 -0.060 0.000 0.979 123 S HN 0.787 nan 8.310 nan 0.000 0.465 127 P HA 0.236 nan 4.420 nan 0.000 0.284 127 P C 0.342 177.782 177.300 0.234 0.000 1.253 127 P CA -0.171 63.193 63.100 0.439 0.000 0.800 127 P CB 1.441 33.272 31.700 0.218 0.000 0.961 128 A N 3.334 126.197 122.820 0.073 0.000 1.944 128 A HA -0.273 4.047 4.320 0.000 0.000 0.222 128 A C 2.160 179.761 177.584 0.028 0.000 1.237 128 A CA 2.704 54.751 52.037 0.016 0.000 0.668 128 A CB -1.932 17.012 19.000 -0.094 0.000 0.830 128 A HN 0.479 nan 8.150 nan 0.000 0.471 129 V N -1.406 118.459 119.914 -0.082 0.000 2.546 129 V HA -0.285 3.836 4.120 0.000 0.000 0.254 129 V C 2.172 178.241 176.094 -0.042 0.000 1.076 129 V CA 2.480 64.706 62.300 -0.124 0.000 1.087 129 V CB -0.853 30.815 31.823 -0.257 0.000 0.674 129 V HN 0.644 nan 8.190 nan 0.000 0.470 130 Y N 1.145 121.520 120.300 0.125 0.000 2.293 130 Y HA -0.119 4.431 4.550 0.000 0.000 0.291 130 Y C 2.696 178.726 175.900 0.217 0.000 1.137 130 Y CA 1.536 59.734 58.100 0.164 0.000 1.202 130 Y CB -1.440 37.176 38.460 0.261 0.000 0.990 130 Y HN 0.276 nan 8.280 nan 0.000 0.537 131 T N 0.204 114.967 114.554 0.349 0.000 2.592 131 T HA -0.358 3.992 4.350 0.000 0.000 0.267 131 T C 2.254 177.070 174.700 0.193 0.000 1.060 131 T CA 2.005 64.256 62.100 0.252 0.000 1.167 131 T CB -0.796 68.170 68.868 0.164 0.000 0.863 131 T HN 0.469 nan 8.240 nan 0.000 0.431 132 A N 1.391 124.294 122.820 0.138 0.000 1.940 132 A HA -0.141 4.179 4.320 0.000 0.000 0.219 132 A C 2.413 180.056 177.584 0.098 0.000 1.176 132 A CA 1.407 53.502 52.037 0.096 0.000 0.631 132 A CB -0.455 18.584 19.000 0.065 0.000 0.814 132 A HN 0.352 nan 8.150 nan 0.000 0.446 133 R N -1.977 118.596 120.500 0.122 0.000 2.062 133 R HA -0.051 4.289 4.340 0.000 0.000 0.229 133 R C 1.934 178.261 176.300 0.045 0.000 1.128 133 R CA 1.382 57.526 56.100 0.072 0.000 0.960 133 R CB -0.601 29.747 30.300 0.080 0.000 0.855 133 R HN 0.539 nan 8.270 nan 0.000 0.432 134 F N 1.489 121.447 119.950 0.013 0.000 2.069 134 F HA -0.194 4.333 4.527 0.000 0.000 0.298 134 F C 2.405 178.136 175.800 -0.115 0.000 1.113 134 F CA 1.388 59.316 58.000 -0.119 0.000 1.214 134 F CB -0.554 38.306 39.000 -0.234 0.000 0.978 134 F HN -0.043 nan 8.300 nan 0.000 0.474 135 L N -0.791 120.513 121.223 0.135 0.000 2.079 135 L HA -0.243 4.097 4.340 0.000 0.000 0.210 135 L C 2.581 179.471 176.870 0.032 0.000 1.081 135 L CA 1.109 55.978 54.840 0.048 0.000 0.752 135 L CB -1.057 41.031 42.059 0.048 0.000 0.896 135 L HN 0.147 nan 8.230 nan 0.000 0.433 136 A N -0.684 122.164 122.820 0.047 0.000 2.125 136 A HA -0.092 4.228 4.320 0.000 0.000 0.219 136 A C 2.174 179.776 177.584 0.031 0.000 1.156 136 A CA 1.538 53.596 52.037 0.034 0.000 0.671 136 A CB -0.400 18.621 19.000 0.034 0.000 0.794 136 A HN 0.267 nan 8.150 nan 0.000 0.459 137 V N -0.932 119.006 119.914 0.040 0.000 2.521 137 V HA -0.069 4.051 4.120 0.000 0.000 0.239 137 V C 2.290 178.329 176.094 -0.091 0.000 1.053 137 V CA 1.159 63.481 62.300 0.037 0.000 1.073 137 V CB -0.850 31.059 31.823 0.143 0.000 0.746 137 V HN 0.474 nan 8.190 nan 0.000 0.476 138 L N 0.476 121.587 121.223 -0.186 0.000 2.197 138 L HA -0.224 4.116 4.340 0.000 0.000 0.215 138 L C 2.062 178.870 176.870 -0.103 0.000 1.095 138 L CA 1.784 56.389 54.840 -0.392 0.000 0.764 138 L CB -0.652 41.275 42.059 -0.219 0.000 0.897 138 L HN 0.433 nan 8.230 nan 0.000 0.436 139 E N -0.546 119.630 120.200 -0.039 0.000 2.437 139 E HA 0.146 4.496 4.350 0.000 0.000 0.189 139 E C 1.358 177.961 176.600 0.004 0.000 1.054 139 E CA 0.451 56.845 56.400 -0.009 0.000 0.874 139 E CB 0.222 29.921 29.700 -0.001 0.000 1.011 139 E HN 0.469 nan 8.360 nan 0.000 0.474 140 G N 2.353 111.175 108.800 0.037 0.000 2.153 140 G HA2 -0.375 3.585 3.960 0.000 0.000 0.252 140 G HA3 -0.375 3.585 3.960 0.000 0.000 0.252 140 G C 0.931 175.853 174.900 0.036 0.000 0.994 140 G CA 0.773 45.901 45.100 0.046 0.000 0.698 140 G HN 0.355 nan 8.290 nan 0.000 0.521 141 R N -0.137 120.383 120.500 0.032 0.000 2.146 141 R HA 0.344 4.684 4.340 0.000 0.000 0.206 141 R C 1.519 177.837 176.300 0.030 0.000 1.049 141 R CA 1.137 57.254 56.100 0.027 0.000 1.029 141 R CB 0.042 30.355 30.300 0.023 0.000 0.949 141 R HN 0.480 nan 8.270 nan 0.000 0.471 142 S N -0.537 115.184 115.700 0.036 0.000 2.681 142 S HA 0.174 4.644 4.470 0.000 0.000 0.299 142 S C 0.044 174.671 174.600 0.045 0.000 1.113 142 S CA -0.585 57.636 58.200 0.033 0.000 1.013 142 S CB 1.923 65.140 63.200 0.029 0.000 1.076 142 S HN 0.251 nan 8.310 nan 0.000 0.534 143 E N 0.734 120.955 120.200 0.036 0.000 2.481 143 E HA 0.353 4.704 4.350 0.000 0.000 0.198 143 E C -0.330 176.291 176.600 0.036 0.000 1.027 143 E CA -0.041 56.384 56.400 0.041 0.000 0.900 143 E CB 0.397 30.113 29.700 0.027 0.000 0.993 143 E HN 0.515 nan 8.360 nan 0.000 0.482 144 K N -0.722 119.696 120.400 0.030 0.000 2.842 144 K HA 0.227 4.547 4.320 0.000 0.000 0.291 144 K C -2.207 174.386 176.600 -0.011 0.000 1.089 144 K CA -0.508 55.790 56.287 0.019 0.000 0.883 144 K CB 1.180 33.682 32.500 0.003 0.000 1.423 144 K HN -0.072 nan 8.250 nan 0.000 0.368 145 V N 2.102 121.989 119.914 -0.045 0.000 2.823 145 V HA 0.619 4.739 4.120 0.000 0.000 0.312 145 V C -1.422 174.563 176.094 -0.183 0.000 1.072 145 V CA -0.328 61.874 62.300 -0.163 0.000 0.937 145 V CB 2.014 33.593 31.823 -0.405 0.000 1.013 145 V HN 0.791 nan 8.190 nan 0.000 0.430 146 E N 3.770 123.871 120.200 -0.165 0.000 2.238 146 E HA 0.637 4.987 4.350 0.000 0.000 0.267 146 E C -1.479 174.993 176.600 -0.215 0.000 0.887 146 E CA -0.581 55.723 56.400 -0.161 0.000 0.769 146 E CB 2.562 32.233 29.700 -0.048 0.000 1.187 146 E HN 0.508 nan 8.360 nan 0.000 0.416 147 V N 2.148 121.881 119.914 -0.302 0.000 2.919 147 V HA 0.504 4.624 4.120 0.000 0.000 0.316 147 V C -0.503 175.408 176.094 -0.304 0.000 1.077 147 V CA -0.711 61.420 62.300 -0.281 0.000 0.977 147 V CB 2.059 33.711 31.823 -0.285 0.000 1.039 147 V HN 0.640 nan 8.190 nan 0.000 0.441 148 H N 1.089 120.175 119.070 0.027 0.000 3.151 148 H HA 0.562 5.119 4.556 0.000 0.000 0.333 148 H C -1.006 174.365 175.328 0.071 0.000 1.093 148 H CA -0.185 55.886 56.048 0.039 0.000 1.342 148 H CB 2.105 31.889 29.762 0.037 0.000 1.983 148 H HN 0.882 nan 8.280 nan 0.000 0.503 149 S N 2.104 117.933 115.700 0.214 0.000 2.588 149 S HA 0.325 4.795 4.470 0.000 0.000 0.269 149 S C 0.682 175.317 174.600 0.058 0.000 1.157 149 S CA -1.059 57.225 58.200 0.141 0.000 0.824 149 S CB 2.807 66.110 63.200 0.172 0.000 1.126 149 S HN 0.534 nan 8.310 nan 0.000 0.464 150 R N -0.303 120.154 120.500 -0.072 0.000 2.249 150 R HA -0.052 4.288 4.340 0.000 0.000 0.230 150 R C 0.177 176.271 176.300 -0.343 0.000 1.121 150 R CA 1.480 57.424 56.100 -0.261 0.000 0.997 150 R CB -0.633 29.409 30.300 -0.430 0.000 0.867 150 R HN 0.824 nan 8.270 nan 0.000 0.465 151 Y N -1.295 119.040 120.300 0.060 0.000 2.444 151 Y HA 0.133 4.683 4.550 0.000 0.000 0.249 151 Y C 0.757 176.693 175.900 0.059 0.000 1.134 151 Y CA 0.216 58.352 58.100 0.059 0.000 1.261 151 Y CB 0.769 39.266 38.460 0.061 0.000 1.143 151 Y HN -0.065 nan 8.280 nan 0.000 0.523 152 T N -2.323 112.335 114.554 0.173 0.000 2.843 152 T HA 0.439 4.789 4.350 0.000 0.000 0.302 152 T C -1.396 173.294 174.700 -0.016 0.000 1.232 152 T CA -0.996 61.145 62.100 0.067 0.000 1.009 152 T CB 2.433 71.342 68.868 0.067 0.000 1.254 152 T HN -0.044 nan 8.240 nan 0.000 0.504 153 N N 0.257 118.869 118.700 -0.146 0.000 2.629 153 N HA 0.567 5.308 4.740 0.000 0.000 0.277 153 N C -1.333 173.985 175.510 -0.320 0.000 1.188 153 N CA -0.211 52.664 53.050 -0.291 0.000 0.835 153 N CB 1.736 40.140 38.487 -0.137 0.000 1.420 153 N HN 1.152 nan 8.380 nan 0.000 0.542 154 A N 1.476 124.092 122.820 -0.340 0.000 2.435 154 A HA 0.916 5.236 4.320 0.000 0.000 0.296 154 A C -0.615 176.842 177.584 -0.212 0.000 1.147 154 A CA -0.494 51.366 52.037 -0.295 0.000 0.775 154 A CB 1.323 20.161 19.000 -0.270 0.000 1.340 154 A HN 0.575 nan 8.150 nan 0.000 0.427 155 T N -2.188 112.296 114.554 -0.116 0.000 2.956 155 T HA 0.614 4.964 4.350 0.000 0.000 0.312 155 T C -1.299 173.483 174.700 0.137 0.000 1.151 155 T CA -0.255 61.826 62.100 -0.032 0.000 1.024 155 T CB 1.120 69.950 68.868 -0.064 0.000 1.140 155 T HN 1.198 nan 8.240 nan 0.000 0.473 156 F N 1.998 121.958 119.950 0.018 0.000 2.507 156 F HA 0.724 5.251 4.527 0.000 0.000 0.328 156 F C -0.338 175.525 175.800 0.106 0.000 1.136 156 F CA -0.009 58.087 58.000 0.160 0.000 0.930 156 F CB 2.009 41.232 39.000 0.371 0.000 1.166 156 F HN 1.024 nan 8.300 nan 0.000 0.436 157 T N 6.274 120.654 114.554 -0.290 0.000 2.843 157 T HA 0.552 4.902 4.350 0.000 0.000 0.302 157 T C -3.164 171.534 174.700 -0.005 0.000 1.232 157 T CA -2.045 59.985 62.100 -0.117 0.000 1.009 157 T CB 2.029 70.878 68.868 -0.030 0.000 1.254 157 T HN 0.368 nan 8.240 nan 0.000 0.504 158 P HA 0.149 nan 4.420 nan 0.000 0.267 158 P C -0.840 176.404 177.300 -0.093 0.000 1.209 158 P CA -0.242 62.908 63.100 0.084 0.000 0.763 158 P CB 0.248 32.012 31.700 0.107 0.000 0.816 159 N N 5.912 124.478 118.700 -0.223 0.000 2.405 159 N HA 0.045 4.785 4.740 0.000 0.000 0.260 159 N C -0.984 174.454 175.510 -0.120 0.000 1.152 159 N CA -2.054 50.914 53.050 -0.137 0.000 0.948 159 N CB 0.452 38.862 38.487 -0.128 0.000 1.111 159 N HN 0.263 nan 8.380 nan 0.000 0.485 160 P HA -0.221 nan 4.420 nan 0.000 0.217 160 P C 0.965 178.240 177.300 -0.042 0.000 1.148 160 P CA 1.175 64.246 63.100 -0.048 0.000 0.834 160 P CB 0.227 31.909 31.700 -0.030 0.000 0.783 161 A N 1.190 123.985 122.820 -0.041 0.000 2.021 161 A HA 0.046 4.366 4.320 0.000 0.000 0.206 161 A C 1.511 179.078 177.584 -0.028 0.000 1.210 161 A CA 1.944 53.964 52.037 -0.029 0.000 0.733 161 A CB -1.535 17.450 19.000 -0.024 0.000 0.839 161 A HN 0.400 nan 8.150 nan 0.000 0.495 162 A N 0.037 122.836 122.820 -0.035 0.000 2.312 162 A HA 0.638 4.958 4.320 0.000 0.000 0.328 162 A C -2.401 175.164 177.584 -0.033 0.000 1.158 162 A CA -1.718 50.305 52.037 -0.023 0.000 0.821 162 A CB 0.410 19.402 19.000 -0.013 0.000 1.170 162 A HN 0.443 nan 8.150 nan 0.000 0.490 163 P HA 0.220 nan 4.420 nan 0.000 0.274 163 P C -0.813 176.636 177.300 0.248 0.000 1.231 163 P CA 0.419 63.590 63.100 0.118 0.000 0.790 163 P CB 0.244 32.088 31.700 0.239 0.000 0.951 164 Y N -2.979 117.197 120.300 -0.207 0.000 4.841 164 Y HA -0.212 4.338 4.550 0.000 0.000 0.242 164 Y C 0.967 176.689 175.900 -0.298 0.000 1.002 164 Y CA 1.413 59.422 58.100 -0.152 0.000 2.011 164 Y CB -2.894 35.564 38.460 -0.004 0.000 1.554 164 Y HN 0.604 nan 8.280 nan 0.000 0.618 165 T N -1.779 112.494 114.554 -0.469 0.000 2.932 165 T HA 0.839 5.189 4.350 0.000 0.000 0.289 165 T C -0.613 173.537 174.700 -0.917 0.000 1.039 165 T CA -0.422 61.456 62.100 -0.369 0.000 1.024 165 T CB 2.065 70.862 68.868 -0.119 0.000 1.090 165 T HN 0.043 nan 8.240 nan 0.000 0.496 166 F N -0.230 119.793 119.950 0.123 0.000 2.626 166 F HA 0.644 5.171 4.527 0.000 0.000 0.311 166 F C 0.058 175.910 175.800 0.087 0.000 1.088 166 F CA -0.841 57.127 58.000 -0.054 0.000 0.949 166 F CB 2.578 41.384 39.000 -0.323 0.000 1.322 166 F HN 0.658 nan 8.300 nan 0.000 0.461 167 T N 2.489 117.103 114.554 0.100 0.000 2.824 167 T HA 0.609 4.959 4.350 0.000 0.000 0.282 167 T C -1.599 173.217 174.700 0.193 0.000 0.993 167 T CA -0.451 61.730 62.100 0.135 0.000 0.967 167 T CB 1.769 70.654 68.868 0.029 0.000 0.960 167 T HN 0.455 nan 8.240 nan 0.000 0.441 168 L N 3.007 124.417 121.223 0.312 0.000 2.319 168 L HA 0.638 4.979 4.340 0.000 0.000 0.281 168 L C -0.437 176.503 176.870 0.117 0.000 1.005 168 L CA -0.440 54.622 54.840 0.371 0.000 0.828 168 L CB 1.093 43.518 42.059 0.611 0.000 1.227 168 L HN 0.587 nan 8.230 nan 0.000 0.415 169 K N 5.377 125.765 120.400 -0.020 0.000 2.449 169 K HA 0.466 4.787 4.320 0.000 0.000 0.257 169 K C -1.564 174.785 176.600 -0.419 0.000 0.989 169 K CA -0.468 55.699 56.287 -0.200 0.000 0.916 169 K CB 1.018 33.430 32.500 -0.147 0.000 1.136 169 K HN 0.738 nan 8.250 nan 0.000 0.439 170 C N 3.678 122.446 119.300 -0.887 0.000 2.322 170 C HA 0.535 4.996 4.460 0.000 0.000 0.324 170 C C -0.224 174.069 174.990 -1.162 0.000 1.284 170 C CA -0.190 58.136 59.018 -1.153 0.000 1.606 170 C CB 0.471 27.106 27.740 -1.841 0.000 2.251 170 C HN 0.859 nan 8.230 nan 0.000 0.502 171 T N 5.594 119.771 114.554 -0.628 0.000 3.145 171 T HA 0.307 4.657 4.350 0.000 0.000 0.362 171 T C 0.070 174.635 174.700 -0.225 0.000 1.340 171 T CA 0.071 61.918 62.100 -0.422 0.000 1.069 171 T CB 0.252 68.963 68.868 -0.262 0.000 1.129 171 T HN 0.783 nan 8.240 nan 0.000 0.585 172 S N 2.183 117.810 115.700 -0.122 0.000 2.646 172 S HA 0.647 5.117 4.470 0.000 0.000 0.276 172 S C 1.041 175.756 174.600 0.192 0.000 1.222 172 S CA -0.956 57.323 58.200 0.132 0.000 1.014 172 S CB 1.390 64.806 63.200 0.360 0.000 0.991 172 S HN 0.795 nan 8.310 nan 0.000 0.533 173 T N -0.378 114.305 114.554 0.216 0.000 2.898 173 T HA 0.710 5.060 4.350 0.000 0.000 0.283 173 T C -0.533 174.300 174.700 0.221 0.000 1.059 173 T CA -0.810 61.411 62.100 0.202 0.000 0.958 173 T CB 0.732 69.707 68.868 0.179 0.000 1.594 173 T HN 0.456 nan 8.240 nan 0.000 0.598 174 R N 1.555 122.168 120.500 0.188 0.000 3.709 174 R HA 0.300 4.640 4.340 0.000 0.000 0.269 174 R C -2.959 173.404 176.300 0.105 0.000 1.104 174 R CA -0.870 55.303 56.100 0.122 0.000 1.254 174 R CB 1.064 31.397 30.300 0.055 0.000 1.263 174 R HN 0.880 nan 8.270 nan 0.000 0.485 189 E N 0.586 120.826 120.200 0.067 0.000 2.227 189 E HA 0.469 4.819 4.350 0.000 0.000 0.282 189 E C -0.262 176.398 176.600 0.100 0.000 1.015 189 E CA -0.487 55.959 56.400 0.076 0.000 0.823 189 E CB 1.328 31.078 29.700 0.083 0.000 1.081 189 E HN 0.131 nan 8.360 nan 0.000 0.396 190 T N 3.605 118.207 114.554 0.079 0.000 2.729 190 T HA 0.279 4.629 4.350 0.000 0.000 0.296 190 T C -1.169 173.593 174.700 0.104 0.000 0.928 190 T CA -0.497 61.644 62.100 0.068 0.000 1.045 190 T CB -0.109 68.763 68.868 0.006 0.000 0.902 190 T HN 0.303 nan 8.240 nan 0.000 0.500 191 F N 5.444 125.412 119.950 0.030 0.000 2.404 191 F HA 0.566 5.093 4.527 0.000 0.000 0.354 191 F C -0.078 175.749 175.800 0.045 0.000 1.122 191 F CA -1.132 56.901 58.000 0.056 0.000 1.080 191 F CB 0.934 39.991 39.000 0.094 0.000 1.131 191 F HN 0.671 nan 8.300 nan 0.000 0.471 192 E N 5.858 125.558 120.200 -0.833 0.000 2.393 192 E HA 0.539 4.890 4.350 0.000 0.000 0.265 192 E C -1.235 174.779 176.600 -0.976 0.000 0.941 192 E CA -0.867 55.076 56.400 -0.762 0.000 0.801 192 E CB 2.530 31.956 29.700 -0.457 0.000 1.313 192 E HN 0.646 nan 8.360 nan 0.000 0.435 193 W N -1.117 119.720 121.300 -0.772 0.000 2.895 193 W HA 0.592 5.252 4.660 0.000 0.000 0.377 193 W C -1.540 174.766 176.519 -0.356 0.000 1.191 193 W CA -0.840 56.102 57.345 -0.672 0.000 1.179 193 W CB 0.819 29.659 29.460 -1.033 0.000 1.469 193 W HN 0.394 nan 8.180 nan 0.000 0.577 194 T N 1.242 115.868 114.554 0.120 0.000 3.435 194 T HA 0.415 4.765 4.350 0.000 0.000 0.344 194 T C -1.542 173.151 174.700 -0.011 0.000 1.211 194 T CA -0.463 61.660 62.100 0.039 0.000 1.104 194 T CB 2.125 70.962 68.868 -0.052 0.000 1.196 194 T HN 0.381 nan 8.240 nan 0.000 0.471 195 V N 3.043 122.964 119.914 0.012 0.000 2.483 195 V HA 0.472 4.592 4.120 0.000 0.000 0.297 195 V C -0.135 175.803 176.094 -0.260 0.000 1.027 195 V CA -0.922 61.258 62.300 -0.200 0.000 0.855 195 V CB 1.839 33.554 31.823 -0.181 0.000 0.995 195 V HN 0.759 nan 8.190 nan 0.000 0.424 196 E N 2.933 122.952 120.200 -0.302 0.000 2.313 196 E HA 0.480 4.830 4.350 0.000 0.000 0.272 196 E C -1.400 175.076 176.600 -0.207 0.000 1.038 196 E CA -0.291 56.013 56.400 -0.160 0.000 0.863 196 E CB 1.888 31.543 29.700 -0.074 0.000 1.060 196 E HN 0.465 nan 8.360 nan 0.000 0.402 197 F N 2.024 122.090 119.950 0.194 0.000 2.430 197 F HA 0.116 4.643 4.527 0.000 0.000 0.362 197 F C 0.020 175.949 175.800 0.213 0.000 1.103 197 F CA -1.295 56.870 58.000 0.275 0.000 1.045 197 F CB 0.775 40.017 39.000 0.403 0.000 1.276 197 F HN 0.204 nan 8.300 nan 0.000 0.444 198 D N 0.774 121.399 120.400 0.375 0.000 2.368 198 D HA 0.029 4.669 4.640 0.000 0.000 0.240 198 D C 1.390 177.834 176.300 0.240 0.000 1.169 198 D CA -0.417 53.727 54.000 0.239 0.000 0.906 198 D CB 0.871 41.784 40.800 0.187 0.000 1.187 198 D HN 0.349 nan 8.370 nan 0.000 0.435 199 V N 0.873 120.887 119.914 0.167 0.000 2.592 199 V HA -0.346 3.774 4.120 0.000 0.000 0.262 199 V C 1.654 177.860 176.094 0.186 0.000 1.108 199 V CA 2.870 65.279 62.300 0.181 0.000 1.121 199 V CB -0.861 31.026 31.823 0.107 0.000 0.689 199 V HN 0.734 nan 8.190 nan 0.000 0.479 200 A N -1.101 121.812 122.820 0.156 0.000 1.956 200 A HA 0.058 4.378 4.320 0.000 0.000 0.212 200 A C 2.034 179.701 177.584 0.138 0.000 1.188 200 A CA 0.927 53.035 52.037 0.120 0.000 0.675 200 A CB -0.387 18.661 19.000 0.079 0.000 0.845 200 A HN 0.592 nan 8.150 nan 0.000 0.455 201 E N 0.238 120.575 120.200 0.228 0.000 2.204 201 E HA -0.083 4.267 4.350 0.000 0.000 0.194 201 E C 2.048 178.812 176.600 0.272 0.000 0.989 201 E CA 1.168 57.768 56.400 0.333 0.000 0.824 201 E CB 0.039 30.092 29.700 0.589 0.000 0.756 201 E HN 0.599 nan 8.360 nan 0.000 0.477 202 S N 0.378 116.247 115.700 0.283 0.000 2.371 202 S HA -0.055 4.415 4.470 0.000 0.000 0.224 202 S C 0.858 175.523 174.600 0.107 0.000 1.029 202 S CA 0.063 58.403 58.200 0.234 0.000 0.978 202 S CB -0.083 63.433 63.200 0.527 0.000 0.833 202 S HN 0.173 nan 8.310 nan 0.000 0.466 206 Q N 0.877 120.622 119.800 -0.091 0.000 2.142 206 Q HA -0.256 4.084 4.340 0.000 0.000 0.213 206 Q C 1.861 177.845 176.000 -0.027 0.000 1.004 206 Q CA 2.417 58.192 55.803 -0.047 0.000 0.883 206 Q CB -0.025 28.704 28.738 -0.016 0.000 0.939 206 Q HN 0.425 nan 8.270 nan 0.000 0.413 207 R N -0.760 119.714 120.500 -0.044 0.000 2.075 207 R HA -0.050 4.290 4.340 0.000 0.000 0.226 207 R C 2.198 178.497 176.300 -0.002 0.000 1.114 207 R CA 0.941 57.018 56.100 -0.037 0.000 0.972 207 R CB -1.409 28.858 30.300 -0.054 0.000 0.869 207 R HN 0.358 nan 8.270 nan 0.000 0.437 208 F N 1.910 121.780 119.950 -0.133 0.000 2.115 208 F HA -0.238 4.290 4.527 0.000 0.000 0.300 208 F C 1.968 177.788 175.800 0.033 0.000 1.092 208 F CA 1.567 59.551 58.000 -0.026 0.000 1.245 208 F CB -0.201 38.841 39.000 0.071 0.000 0.995 208 F HN -0.103 nan 8.300 nan 0.000 0.481 209 L N -0.600 120.646 121.223 0.039 0.000 2.027 209 L HA -0.201 4.139 4.340 0.000 0.000 0.206 209 L C 2.401 179.226 176.870 -0.074 0.000 1.074 209 L CA 1.778 56.590 54.840 -0.047 0.000 0.745 209 L CB -1.288 40.804 42.059 0.054 0.000 0.898 209 L HN 0.126 nan 8.230 nan 0.000 0.433 210 T N -0.920 113.608 114.554 -0.042 0.000 2.737 210 T HA -0.223 4.127 4.350 0.000 0.000 0.269 210 T C 1.939 176.615 174.700 -0.040 0.000 1.040 210 T CA 1.143 63.224 62.100 -0.033 0.000 1.142 210 T CB -0.142 68.697 68.868 -0.047 0.000 0.861 210 T HN 0.284 nan 8.240 nan 0.000 0.456 211 Q N 0.675 120.424 119.800 -0.085 0.000 1.993 211 Q HA -0.050 4.290 4.340 0.000 0.000 0.202 211 Q C 2.832 178.866 176.000 0.058 0.000 0.984 211 Q CA 1.722 57.506 55.803 -0.031 0.000 0.837 211 Q CB -0.862 27.854 28.738 -0.037 0.000 0.902 211 Q HN 0.574 nan 8.270 nan 0.000 0.423 212 A N 1.518 124.244 122.820 -0.157 0.000 1.842 212 A HA -0.232 4.088 4.320 0.000 0.000 0.217 212 A C 2.224 179.842 177.584 0.055 0.000 1.206 212 A CA 1.776 53.719 52.037 -0.156 0.000 0.630 212 A CB -1.266 17.588 19.000 -0.243 0.000 0.839 212 A HN 0.408 nan 8.150 nan 0.000 0.447 213 L N -1.414 119.838 121.223 0.049 0.000 2.064 213 L HA -0.348 3.992 4.340 0.000 0.000 0.216 213 L C 2.588 179.526 176.870 0.114 0.000 1.077 213 L CA 2.723 57.612 54.840 0.081 0.000 0.766 213 L CB -0.448 41.655 42.059 0.073 0.000 0.890 213 L HN 0.751 nan 8.230 nan 0.000 0.435 214 H N -1.468 117.607 119.070 0.008 0.000 2.290 214 H HA -0.242 4.314 4.556 0.000 0.000 0.298 214 H C 1.877 177.203 175.328 -0.002 0.000 1.087 214 H CA 2.650 58.693 56.048 -0.008 0.000 1.291 214 H CB -0.302 29.313 29.762 -0.245 0.000 1.369 214 H HN 0.429 nan 8.280 nan 0.000 0.492 215 Y N 0.031 120.374 120.300 0.071 0.000 2.337 215 Y HA -0.053 4.497 4.550 0.000 0.000 0.293 215 Y C 2.526 178.408 175.900 -0.030 0.000 1.123 215 Y CA 1.220 59.318 58.100 -0.004 0.000 1.201 215 Y CB -0.435 38.020 38.460 -0.009 0.000 1.011 215 Y HN 0.345 nan 8.280 nan 0.000 0.545 216 N N -0.693 118.086 118.700 0.132 0.000 2.069 216 N HA -0.177 4.563 4.740 0.000 0.000 0.191 216 N C 1.425 176.911 175.510 -0.039 0.000 1.031 216 N CA 1.836 54.925 53.050 0.065 0.000 0.852 216 N CB -0.252 38.277 38.487 0.070 0.000 1.018 216 N HN 0.160 nan 8.380 nan 0.000 0.423 217 T N -0.070 114.429 114.554 -0.093 0.000 3.139 217 T HA 0.023 4.373 4.350 0.000 0.000 0.267 217 T C 0.790 175.254 174.700 -0.393 0.000 1.164 217 T CA 0.787 62.739 62.100 -0.247 0.000 1.075 217 T CB -0.512 68.173 68.868 -0.304 0.000 0.904 217 T HN 0.550 nan 8.240 nan 0.000 0.540 218 G N 0.762 109.417 108.800 -0.241 0.000 2.392 218 G HA2 -0.221 3.739 3.960 0.000 0.000 0.290 218 G HA3 -0.221 3.739 3.960 0.000 0.000 0.290 218 G C 0.221 174.938 174.900 -0.306 0.000 1.032 218 G CA -0.367 44.617 45.100 -0.193 0.000 1.269 218 G HN 0.459 nan 8.290 nan 0.000 0.511 219 F N 0.229 120.006 119.950 -0.289 0.000 2.678 219 F HA 0.393 4.920 4.527 0.000 0.000 0.291 219 F C 2.500 178.180 175.800 -0.200 0.000 1.123 219 F CA 0.887 58.683 58.000 -0.341 0.000 1.395 219 F CB 0.118 38.670 39.000 -0.746 0.000 1.121 219 F HN 0.482 nan 8.300 nan 0.000 0.592 220 A N 0.247 123.104 122.820 0.061 0.000 2.168 220 A HA -0.018 4.303 4.320 0.000 0.000 0.215 220 A C 1.531 179.196 177.584 0.135 0.000 1.152 220 A CA 0.165 52.311 52.037 0.182 0.000 0.716 220 A CB -0.553 18.738 19.000 0.485 0.000 0.794 220 A HN 0.179 nan 8.150 nan 0.000 0.465 221 R N 0.000 120.547 120.500 0.079 0.000 2.786 221 R HA 0.000 4.340 4.340 0.000 0.000 0.208 221 R CA 0.000 56.130 56.100 0.050 0.000 0.921 221 R CB 0.000 30.307 30.300 0.011 0.000 0.687 221 R HN 0.000 nan 8.270 nan 0.000 0.535