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 3lm8_1_B DATA FIRST_RESID 2 DATA SEQUENCE KTINIVAGGP KNLIPDLTGY TDEHTLWIGV DKGTVTLLDA GIIPVEAFGD DATA SEQUENCE FDSITEQERR RIEKAAPALH VYQAEKDQTD LDLALDWALE KQPDIIQIFG DATA SEQUENCE ITGGRADHFL GNIQLLYKGV KTNIKIRLID KQNHIQXFPP GEYDIEKDEN DATA SEQUENCE KRYISFIPFS EDIHELTLTG FKYPLNNCHI TLGSTLCISN ELIHSRGTFS DATA SEQUENCE FVKGILIXIR STDL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.599 176.600 -0.002 0.000 0.988 2 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 2 K CB 0.000 32.491 32.500 -0.016 0.000 1.064 3 T N 3.984 118.549 114.554 0.017 0.000 2.856 3 T HA 0.566 4.915 4.350 -0.001 0.000 0.283 3 T C -0.270 174.402 174.700 -0.046 0.000 1.008 3 T CA -0.646 61.441 62.100 -0.021 0.000 0.997 3 T CB 0.874 69.724 68.868 -0.029 0.000 0.992 3 T HN 0.408 nan 8.240 nan 0.000 0.454 4 I N 3.364 123.902 120.570 -0.052 0.000 2.411 4 I HA 0.321 4.490 4.170 -0.001 0.000 0.284 4 I C -0.665 175.398 176.117 -0.091 0.000 1.012 4 I CA -0.954 60.327 61.300 -0.032 0.000 1.119 4 I CB 1.387 39.433 38.000 0.078 0.000 1.261 4 I HN 0.455 nan 8.210 nan 0.000 0.448 5 N N 7.369 125.921 118.700 -0.246 0.000 2.438 5 N HA 0.573 5.312 4.740 -0.001 0.000 0.282 5 N C -0.706 174.816 175.510 0.019 0.000 1.037 5 N CA -0.248 52.672 53.050 -0.216 0.000 0.942 5 N CB 1.960 39.942 38.487 -0.843 0.000 1.136 5 N HN 0.442 nan 8.380 nan 0.000 0.481 6 I N 1.284 121.937 120.570 0.138 0.000 2.404 6 I HA 0.360 4.529 4.170 -0.001 0.000 0.293 6 I C -0.520 175.760 176.117 0.272 0.000 0.992 6 I CA -1.010 60.392 61.300 0.170 0.000 1.149 6 I CB 1.807 39.857 38.000 0.083 0.000 1.315 6 I HN -0.014 nan 8.210 nan 0.000 0.446 7 V N 5.754 125.816 119.914 0.247 0.000 2.376 7 V HA 0.575 4.694 4.120 -0.001 0.000 0.287 7 V C 0.491 176.667 176.094 0.138 0.000 1.015 7 V CA -0.434 62.007 62.300 0.235 0.000 0.834 7 V CB 1.183 33.117 31.823 0.185 0.000 1.001 7 V HN 0.900 nan 8.190 nan 0.000 0.428 8 A N 3.734 126.621 122.820 0.112 0.000 2.388 8 A HA 0.730 5.049 4.320 -0.001 0.000 0.280 8 A C 1.319 178.923 177.584 0.033 0.000 1.377 8 A CA 0.172 52.240 52.037 0.052 0.000 0.863 8 A CB 0.089 19.105 19.000 0.025 0.000 1.416 8 A HN 1.051 nan 8.150 nan 0.000 0.517 9 G N -0.573 108.222 108.800 -0.008 0.000 3.678 9 G HA2 0.451 4.410 3.960 -0.001 0.000 0.287 9 G HA3 0.451 4.410 3.960 -0.001 0.000 0.287 9 G C 0.519 175.411 174.900 -0.013 0.000 1.280 9 G CA 0.452 45.543 45.100 -0.015 0.000 1.118 9 G HN 0.982 nan 8.290 nan 0.000 0.563 10 G N 0.312 109.119 108.800 0.012 0.000 2.599 10 G HA2 0.482 4.442 3.960 -0.001 0.000 0.264 10 G HA3 0.482 4.442 3.960 -0.001 0.000 0.264 10 G C -2.551 172.366 174.900 0.028 0.000 1.200 10 G CA -1.142 43.972 45.100 0.024 0.000 0.896 10 G HN 0.084 nan 8.290 nan 0.000 0.536 11 P HA 0.129 nan 4.420 nan 0.000 0.264 11 P C 0.160 177.476 177.300 0.027 0.000 1.193 11 P CA -0.182 62.933 63.100 0.025 0.000 0.763 11 P CB 0.749 32.462 31.700 0.023 0.000 0.810 12 K N 2.817 123.230 120.400 0.022 0.000 2.160 12 K HA -0.234 4.085 4.320 -0.001 0.000 0.206 12 K C 1.353 177.968 176.600 0.025 0.000 1.047 12 K CA 2.148 58.447 56.287 0.020 0.000 0.930 12 K CB -1.010 31.496 32.500 0.009 0.000 0.720 12 K HN 0.598 nan 8.250 nan 0.000 0.450 13 N N 0.352 119.065 118.700 0.022 0.000 2.309 13 N HA -0.117 4.622 4.740 -0.001 0.000 0.182 13 N C 0.955 176.483 175.510 0.030 0.000 1.018 13 N CA 0.551 53.615 53.050 0.023 0.000 0.876 13 N CB -0.138 38.359 38.487 0.017 0.000 0.972 13 N HN -0.040 nan 8.380 nan 0.000 0.434 14 L N 0.781 122.022 121.223 0.030 0.000 2.554 14 L HA 0.270 4.609 4.340 -0.001 0.000 0.226 14 L C 0.363 177.271 176.870 0.063 0.000 1.137 14 L CA 0.350 55.209 54.840 0.032 0.000 0.863 14 L CB -0.329 41.736 42.059 0.011 0.000 0.985 14 L HN 0.270 nan 8.230 nan 0.000 0.451 15 I N 2.091 122.707 120.570 0.077 0.000 2.365 15 I HA 0.214 4.383 4.170 -0.001 0.000 0.291 15 I C -1.808 174.380 176.117 0.119 0.000 1.004 15 I CA -1.837 59.534 61.300 0.119 0.000 1.311 15 I CB 1.227 39.286 38.000 0.099 0.000 1.401 15 I HN -0.058 nan 8.210 nan 0.000 0.491 16 P HA 0.010 nan 4.420 nan 0.000 0.274 16 P C -0.841 176.543 177.300 0.139 0.000 1.246 16 P CA -0.350 62.871 63.100 0.203 0.000 0.795 16 P CB 0.590 32.501 31.700 0.352 0.000 1.006 17 D N 0.954 121.464 120.400 0.183 0.000 2.356 17 D HA -0.027 4.612 4.640 -0.001 0.000 0.272 17 D C 1.312 177.717 176.300 0.175 0.000 1.337 17 D CA 0.188 54.266 54.000 0.129 0.000 0.970 17 D CB -0.389 40.486 40.800 0.126 0.000 1.092 17 D HN 0.190 nan 8.370 nan 0.000 0.516 18 L N 2.828 124.029 121.223 -0.036 0.000 2.129 18 L HA -0.201 4.138 4.340 -0.001 0.000 0.212 18 L C 2.407 179.331 176.870 0.090 0.000 1.087 18 L CA 1.197 55.964 54.840 -0.121 0.000 0.757 18 L CB -0.851 40.945 42.059 -0.438 0.000 0.896 18 L HN 0.471 nan 8.230 nan 0.000 0.434 19 T N -0.001 114.567 114.554 0.023 0.000 2.721 19 T HA -0.173 4.176 4.350 -0.001 0.000 0.268 19 T C 1.513 176.298 174.700 0.142 0.000 1.038 19 T CA 1.643 63.762 62.100 0.031 0.000 1.145 19 T CB -0.286 68.584 68.868 0.002 0.000 0.858 19 T HN 0.584 nan 8.240 nan 0.000 0.459 20 G N -1.655 107.272 108.800 0.212 0.000 3.181 20 G HA2 0.106 4.065 3.960 -0.001 0.000 0.219 20 G HA3 0.106 4.065 3.960 -0.001 0.000 0.219 20 G C 0.521 175.462 174.900 0.069 0.000 1.182 20 G CA -0.095 45.071 45.100 0.111 0.000 0.791 20 G HN 0.594 nan 8.290 nan 0.000 0.537 21 Y N 0.505 120.942 120.300 0.229 0.000 2.500 21 Y HA 0.179 4.728 4.550 -0.002 0.000 0.246 21 Y C 1.456 177.593 175.900 0.395 0.000 1.146 21 Y CA -0.363 57.916 58.100 0.298 0.000 1.230 21 Y CB 0.567 39.243 38.460 0.360 0.000 1.214 21 Y HN 0.129 nan 8.280 nan 0.000 0.526 22 T N -1.704 113.168 114.554 0.530 0.000 2.910 22 T HA 0.481 4.830 4.350 -0.001 0.000 0.293 22 T C -0.618 174.248 174.700 0.276 0.000 1.015 22 T CA -0.398 62.006 62.100 0.506 0.000 1.094 22 T CB 2.271 71.323 68.868 0.308 0.000 0.968 22 T HN 0.186 nan 8.240 nan 0.000 0.521 23 D N -0.899 119.645 120.400 0.240 0.000 2.671 23 D HA 0.156 4.795 4.640 -0.001 0.000 0.273 23 D C 0.697 177.043 176.300 0.077 0.000 1.264 23 D CA -0.658 53.420 54.000 0.129 0.000 0.788 23 D CB 1.242 42.111 40.800 0.116 0.000 1.324 23 D HN 0.603 nan 8.370 nan 0.000 0.424 24 E N -0.647 119.538 120.200 -0.026 0.000 2.160 24 E HA -0.215 4.134 4.350 -0.001 0.000 0.195 24 E C 0.248 176.689 176.600 -0.265 0.000 0.991 24 E CA 1.078 57.373 56.400 -0.177 0.000 0.810 24 E CB 0.063 29.570 29.700 -0.321 0.000 0.742 24 E HN 0.369 nan 8.360 nan 0.000 0.466 25 H N -0.556 118.553 119.070 0.065 0.000 2.472 25 H HA 0.241 4.796 4.556 -0.001 0.000 0.287 25 H C -0.693 174.658 175.328 0.038 0.000 1.112 25 H CA 0.104 56.182 56.048 0.049 0.000 1.021 25 H CB 0.671 30.453 29.762 0.033 0.000 1.635 25 H HN -0.093 nan 8.280 nan 0.000 0.559 26 T N 3.139 117.766 114.554 0.122 0.000 2.892 26 T HA 0.279 4.629 4.350 -0.001 0.000 0.311 26 T C 0.118 174.837 174.700 0.030 0.000 1.033 26 T CA -0.618 61.497 62.100 0.025 0.000 0.991 26 T CB 1.419 70.280 68.868 -0.011 0.000 0.981 26 T HN 0.016 nan 8.240 nan 0.000 0.457 27 L N 2.548 123.776 121.223 0.007 0.000 2.399 27 L HA 0.597 4.936 4.340 -0.001 0.000 0.265 27 L C -0.645 176.223 176.870 -0.003 0.000 1.089 27 L CA -0.573 54.346 54.840 0.131 0.000 0.802 27 L CB 0.806 42.985 42.059 0.200 0.000 1.180 27 L HN 0.718 nan 8.230 nan 0.000 0.454 28 W N 3.293 124.656 121.300 0.105 0.000 2.683 28 W HA 0.649 5.309 4.660 -0.001 0.000 0.329 28 W C -0.213 176.338 176.519 0.053 0.000 1.037 28 W CA -0.485 56.905 57.345 0.075 0.000 1.232 28 W CB 1.294 30.769 29.460 0.026 0.000 1.390 28 W HN 0.266 nan 8.180 nan 0.000 0.465 29 I N 1.030 121.758 120.570 0.263 0.000 2.465 29 I HA 0.970 5.139 4.170 -0.001 0.000 0.291 29 I C 0.303 176.534 176.117 0.189 0.000 1.014 29 I CA -0.977 60.416 61.300 0.156 0.000 1.093 29 I CB 1.751 39.807 38.000 0.094 0.000 1.267 29 I HN 0.470 nan 8.210 nan 0.000 0.431 30 G N 4.826 113.709 108.800 0.139 0.000 2.400 30 G HA2 0.602 4.561 3.960 -0.001 0.000 0.301 30 G HA3 0.602 4.561 3.960 -0.001 0.000 0.301 30 G C -0.904 174.081 174.900 0.141 0.000 1.154 30 G CA -0.606 44.565 45.100 0.119 0.000 0.852 30 G HN 0.526 nan 8.290 nan 0.000 0.511 31 V N 2.192 122.170 119.914 0.106 0.000 2.525 31 V HA 0.388 4.508 4.120 -0.001 0.000 0.299 31 V C 0.244 176.353 176.094 0.025 0.000 1.034 31 V CA -0.231 62.126 62.300 0.095 0.000 0.863 31 V CB 0.875 32.741 31.823 0.072 0.000 0.999 31 V HN 1.128 nan 8.190 nan 0.000 0.423 32 D N 2.600 122.991 120.400 -0.015 0.000 3.254 32 D HA -0.291 4.348 4.640 -0.001 0.000 0.216 32 D C 1.511 177.785 176.300 -0.044 0.000 1.556 32 D CA 1.755 55.720 54.000 -0.058 0.000 1.105 32 D CB -0.109 40.663 40.800 -0.047 0.000 0.682 32 D HN 0.699 nan 8.370 nan 0.000 0.810 33 K N -0.221 120.162 120.400 -0.028 0.000 2.366 33 K HA -0.152 4.168 4.320 -0.001 0.000 0.202 33 K C 1.943 178.545 176.600 0.003 0.000 1.045 33 K CA 1.801 58.086 56.287 -0.004 0.000 0.934 33 K CB -0.770 31.732 32.500 0.003 0.000 0.746 33 K HN 0.416 nan 8.250 nan 0.000 0.470 34 G N -0.351 108.453 108.800 0.007 0.000 2.442 34 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.219 34 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.219 34 G C 1.363 176.273 174.900 0.015 0.000 1.141 34 G CA 1.395 46.509 45.100 0.022 0.000 0.763 34 G HN 0.475 nan 8.290 nan 0.000 0.554 35 T N -0.394 114.166 114.554 0.010 0.000 2.977 35 T HA -0.033 4.316 4.350 -0.001 0.000 0.271 35 T C 2.275 176.973 174.700 -0.004 0.000 1.105 35 T CA 1.542 63.644 62.100 0.003 0.000 1.116 35 T CB -0.122 68.742 68.868 -0.008 0.000 0.878 35 T HN 0.033 nan 8.240 nan 0.000 0.509 36 V N 0.924 120.840 119.914 0.003 0.000 2.446 36 V HA -0.046 4.073 4.120 -0.001 0.000 0.244 36 V C 2.929 179.010 176.094 -0.022 0.000 1.039 36 V CA 2.028 64.329 62.300 0.002 0.000 1.045 36 V CB -0.970 30.863 31.823 0.017 0.000 0.681 36 V HN 0.497 nan 8.190 nan 0.000 0.459 37 T N 0.811 115.352 114.554 -0.022 0.000 2.665 37 T HA -0.216 4.133 4.350 -0.001 0.000 0.268 37 T C 1.920 176.570 174.700 -0.084 0.000 1.035 37 T CA 1.842 63.917 62.100 -0.040 0.000 1.151 37 T CB -0.379 68.474 68.868 -0.026 0.000 0.862 37 T HN 0.251 nan 8.240 nan 0.000 0.438 38 L N 0.093 121.258 121.223 -0.097 0.000 2.013 38 L HA -0.145 4.194 4.340 -0.001 0.000 0.212 38 L C 2.464 179.233 176.870 -0.169 0.000 1.073 38 L CA 1.014 55.748 54.840 -0.177 0.000 0.753 38 L CB -0.570 41.402 42.059 -0.144 0.000 0.890 38 L HN 0.199 nan 8.230 nan 0.000 0.432 39 L N -0.296 120.864 121.223 -0.105 0.000 2.043 39 L HA -0.284 4.056 4.340 -0.001 0.000 0.212 39 L C 2.193 179.011 176.870 -0.086 0.000 1.075 39 L CA 1.820 56.608 54.840 -0.086 0.000 0.752 39 L CB -0.709 41.321 42.059 -0.049 0.000 0.891 39 L HN 0.296 nan 8.230 nan 0.000 0.432 40 D N -0.690 119.663 120.400 -0.078 0.000 2.178 40 D HA -0.107 4.532 4.640 -0.001 0.000 0.201 40 D C 1.854 178.102 176.300 -0.086 0.000 0.980 40 D CA 1.393 55.353 54.000 -0.067 0.000 0.842 40 D CB -0.008 40.761 40.800 -0.052 0.000 0.948 40 D HN 0.413 nan 8.370 nan 0.000 0.472 41 A N -0.058 122.686 122.820 -0.127 0.000 2.302 41 A HA 0.418 4.737 4.320 -0.001 0.000 0.219 41 A C 1.651 179.130 177.584 -0.175 0.000 1.243 41 A CA 0.777 52.721 52.037 -0.155 0.000 0.856 41 A CB -0.340 18.527 19.000 -0.222 0.000 0.893 41 A HN 0.209 nan 8.150 nan 0.000 0.491 42 G N -0.542 108.170 108.800 -0.147 0.000 2.179 42 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.257 42 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.257 42 G C 0.025 174.815 174.900 -0.183 0.000 1.010 42 G CA 0.629 45.648 45.100 -0.135 0.000 0.736 42 G HN 0.541 nan 8.290 nan 0.000 0.513 43 I N 1.037 121.448 120.570 -0.264 0.000 2.354 43 I HA 0.388 4.557 4.170 -0.001 0.000 0.292 43 I C 0.160 176.138 176.117 -0.232 0.000 0.989 43 I CA -1.166 59.921 61.300 -0.355 0.000 1.188 43 I CB 1.445 39.006 38.000 -0.732 0.000 1.342 43 I HN -0.145 nan 8.210 nan 0.000 0.457 44 I N 8.197 128.679 120.570 -0.146 0.000 2.307 44 I HA 0.282 4.451 4.170 -0.001 0.000 0.289 44 I C -1.811 174.298 176.117 -0.013 0.000 1.021 44 I CA -2.277 58.983 61.300 -0.067 0.000 1.224 44 I CB 0.532 38.511 38.000 -0.035 0.000 1.376 44 I HN 0.295 nan 8.210 nan 0.000 0.470 45 P HA -0.017 nan 4.420 nan 0.000 0.268 45 P C 0.811 178.147 177.300 0.060 0.000 1.208 45 P CA 0.043 63.190 63.100 0.078 0.000 0.777 45 P CB 1.932 33.664 31.700 0.053 0.000 0.875 46 V N 0.628 120.595 119.914 0.089 0.000 2.591 46 V HA 0.010 4.129 4.120 -0.001 0.000 0.249 46 V C 0.743 176.817 176.094 -0.034 0.000 1.053 46 V CA 1.698 64.038 62.300 0.067 0.000 1.068 46 V CB -0.321 31.591 31.823 0.148 0.000 0.689 46 V HN 0.533 nan 8.190 nan 0.000 0.462 47 E N -0.663 119.455 120.200 -0.136 0.000 2.449 47 E HA 0.764 5.114 4.350 -0.001 0.000 0.278 47 E C -1.013 175.434 176.600 -0.254 0.000 0.992 47 E CA -0.070 56.156 56.400 -0.290 0.000 0.807 47 E CB 2.185 31.501 29.700 -0.640 0.000 1.350 47 E HN 0.287 nan 8.360 nan 0.000 0.462 48 A N 0.787 123.339 122.820 -0.446 0.000 2.572 48 A HA 0.811 5.130 4.320 -0.001 0.000 0.295 48 A C -1.762 175.468 177.584 -0.591 0.000 1.072 48 A CA -0.616 51.246 52.037 -0.292 0.000 0.691 48 A CB 0.988 19.870 19.000 -0.197 0.000 1.291 48 A HN 0.365 nan 8.150 nan 0.000 0.404 49 F N 0.385 120.284 119.950 -0.084 0.000 2.569 49 F HA 0.776 5.302 4.527 -0.002 0.000 0.312 49 F C 0.820 176.552 175.800 -0.113 0.000 1.109 49 F CA 0.505 58.471 58.000 -0.056 0.000 0.919 49 F CB 2.394 41.380 39.000 -0.025 0.000 1.211 49 F HN 1.528 nan 8.300 nan 0.000 0.446 50 G N 2.476 111.297 108.800 0.035 0.000 2.341 50 G HA2 0.259 4.218 3.960 -0.001 0.000 0.196 50 G HA3 0.259 4.218 3.960 -0.001 0.000 0.196 50 G C -1.869 172.906 174.900 -0.208 0.000 1.231 50 G CA -0.247 44.817 45.100 -0.061 0.000 1.155 50 G HN 0.953 nan 8.290 nan 0.000 0.529 51 D N -1.787 118.455 120.400 -0.263 0.000 2.732 51 D HA 0.700 5.339 4.640 -0.001 0.000 0.292 51 D C -0.042 175.980 176.300 -0.464 0.000 1.135 51 D CA -0.821 52.965 54.000 -0.358 0.000 1.071 51 D CB 0.390 41.130 40.800 -0.100 0.000 1.457 51 D HN 0.346 nan 8.370 nan 0.000 0.547 52 F N -0.318 119.621 119.950 -0.017 0.000 2.639 52 F HA 0.248 4.775 4.527 -0.001 0.000 0.300 52 F C 1.064 176.859 175.800 -0.008 0.000 1.109 52 F CA -0.522 57.468 58.000 -0.017 0.000 1.335 52 F CB 0.034 39.018 39.000 -0.026 0.000 1.014 52 F HN 0.123 nan 8.300 nan 0.000 0.537 53 D N 0.383 120.847 120.400 0.108 0.000 2.158 53 D HA -0.174 4.465 4.640 -0.001 0.000 0.197 53 D C 1.964 178.304 176.300 0.068 0.000 0.995 53 D CA 1.889 55.936 54.000 0.077 0.000 0.846 53 D CB -0.257 40.569 40.800 0.045 0.000 0.941 53 D HN 0.266 nan 8.370 nan 0.000 0.456 54 S N -0.652 115.082 115.700 0.056 0.000 2.583 54 S HA 0.291 4.760 4.470 -0.001 0.000 0.239 54 S C 0.517 175.154 174.600 0.061 0.000 0.966 54 S CA -0.512 57.716 58.200 0.047 0.000 0.973 54 S CB -0.100 63.116 63.200 0.027 0.000 0.794 54 S HN 0.087 nan 8.310 nan 0.000 0.463 55 I N 2.430 123.061 120.570 0.102 0.000 2.466 55 I HA 0.307 4.476 4.170 -0.001 0.000 0.289 55 I C 0.752 176.922 176.117 0.089 0.000 1.026 55 I CA -0.836 60.535 61.300 0.119 0.000 1.078 55 I CB 2.237 40.375 38.000 0.230 0.000 1.249 55 I HN 0.181 nan 8.210 nan 0.000 0.429 56 T N 0.657 115.240 114.554 0.048 0.000 2.619 56 T HA 0.021 4.370 4.350 -0.001 0.000 0.330 56 T C 0.950 175.644 174.700 -0.009 0.000 1.037 56 T CA 0.072 62.182 62.100 0.018 0.000 1.005 56 T CB 1.230 70.103 68.868 0.008 0.000 1.084 56 T HN 0.703 nan 8.240 nan 0.000 0.521 57 E N -0.329 119.855 120.200 -0.026 0.000 2.086 57 E HA -0.118 4.231 4.350 -0.001 0.000 0.190 57 E C 2.189 178.754 176.600 -0.058 0.000 0.975 57 E CA 0.733 57.100 56.400 -0.055 0.000 0.813 57 E CB -0.166 29.506 29.700 -0.046 0.000 0.768 57 E HN 0.588 nan 8.360 nan 0.000 0.457 58 Q N 0.717 120.495 119.800 -0.037 0.000 2.124 58 Q HA -0.146 4.193 4.340 -0.001 0.000 0.202 58 Q C 1.966 177.945 176.000 -0.035 0.000 0.977 58 Q CA 1.132 56.915 55.803 -0.035 0.000 0.850 58 Q CB -0.199 28.525 28.738 -0.023 0.000 0.901 58 Q HN 0.429 nan 8.270 nan 0.000 0.429 59 E N 0.226 120.413 120.200 -0.023 0.000 2.047 59 E HA -0.129 4.220 4.350 -0.001 0.000 0.191 59 E C 2.064 178.649 176.600 -0.024 0.000 0.987 59 E CA 0.494 56.889 56.400 -0.007 0.000 0.799 59 E CB -0.034 29.680 29.700 0.024 0.000 0.752 59 E HN 0.145 nan 8.360 nan 0.000 0.449 60 R N 0.689 121.143 120.500 -0.077 0.000 2.189 60 R HA -0.073 4.266 4.340 -0.001 0.000 0.223 60 R C 2.027 178.218 176.300 -0.182 0.000 1.092 60 R CA 0.764 56.736 56.100 -0.213 0.000 0.989 60 R CB 0.143 30.193 30.300 -0.417 0.000 0.876 60 R HN 0.055 nan 8.270 nan 0.000 0.457 61 R N -0.234 120.195 120.500 -0.118 0.000 2.075 61 R HA -0.010 4.330 4.340 -0.001 0.000 0.226 61 R C 2.237 178.497 176.300 -0.066 0.000 1.114 61 R CA 0.714 56.758 56.100 -0.093 0.000 0.972 61 R CB -0.220 30.037 30.300 -0.071 0.000 0.869 61 R HN 0.224 nan 8.270 nan 0.000 0.437 62 R N 0.382 120.853 120.500 -0.049 0.000 2.073 62 R HA -0.100 4.239 4.340 -0.001 0.000 0.234 62 R C 2.266 178.549 176.300 -0.028 0.000 1.134 62 R CA 1.313 57.392 56.100 -0.034 0.000 0.952 62 R CB -0.393 29.893 30.300 -0.024 0.000 0.850 62 R HN 0.042 nan 8.270 nan 0.000 0.433 63 I N 1.298 121.858 120.570 -0.017 0.000 2.163 63 I HA -0.240 3.929 4.170 -0.001 0.000 0.243 63 I C 1.947 178.055 176.117 -0.015 0.000 1.085 63 I CA 1.604 62.907 61.300 0.004 0.000 1.347 63 I CB -0.413 37.630 38.000 0.072 0.000 1.044 63 I HN 0.144 nan 8.210 nan 0.000 0.408 64 E N -0.300 119.872 120.200 -0.046 0.000 2.268 64 E HA -0.236 4.113 4.350 -0.001 0.000 0.195 64 E C 1.968 178.542 176.600 -0.044 0.000 0.995 64 E CA 0.633 57.000 56.400 -0.055 0.000 0.836 64 E CB 0.032 29.675 29.700 -0.095 0.000 0.763 64 E HN 0.179 nan 8.360 nan 0.000 0.491 65 K N 0.880 121.255 120.400 -0.042 0.000 2.098 65 K HA 0.063 4.382 4.320 -0.001 0.000 0.203 65 K C 1.679 178.263 176.600 -0.028 0.000 1.051 65 K CA 1.261 57.527 56.287 -0.035 0.000 0.957 65 K CB -0.168 32.311 32.500 -0.035 0.000 0.738 65 K HN 0.052 nan 8.250 nan 0.000 0.447 66 A N -0.406 122.399 122.820 -0.026 0.000 2.030 66 A HA 0.398 4.718 4.320 -0.001 0.000 0.215 66 A C 1.100 178.672 177.584 -0.020 0.000 1.164 66 A CA 0.865 52.888 52.037 -0.024 0.000 0.697 66 A CB -0.050 18.933 19.000 -0.028 0.000 0.827 66 A HN 0.270 nan 8.150 nan 0.000 0.457 67 A N -0.282 122.527 122.820 -0.018 0.000 3.297 67 A HA 0.604 4.923 4.320 -0.001 0.000 0.304 67 A C -1.659 175.916 177.584 -0.014 0.000 0.963 67 A CA -0.951 51.078 52.037 -0.014 0.000 0.935 67 A CB 0.190 19.183 19.000 -0.012 0.000 1.093 67 A HN 0.123 nan 8.150 nan 0.000 0.480 68 P HA -0.215 nan 4.420 nan 0.000 0.217 68 P C 1.333 178.625 177.300 -0.013 0.000 1.148 68 P CA 2.191 65.281 63.100 -0.018 0.000 0.834 68 P CB 0.371 32.062 31.700 -0.015 0.000 0.783 69 A N -2.048 120.768 122.820 -0.006 0.000 2.348 69 A HA 0.164 4.484 4.320 -0.001 0.000 0.224 69 A C 0.670 178.257 177.584 0.004 0.000 1.227 69 A CA -0.318 51.720 52.037 0.002 0.000 0.885 69 A CB -0.807 18.198 19.000 0.009 0.000 0.933 69 A HN 0.121 nan 8.150 nan 0.000 0.506 70 L N 1.306 122.523 121.223 -0.009 0.000 2.578 70 L HA 0.017 4.356 4.340 -0.001 0.000 0.279 70 L C 0.314 177.156 176.870 -0.048 0.000 1.227 70 L CA 0.679 55.505 54.840 -0.024 0.000 0.900 70 L CB -0.181 41.859 42.059 -0.032 0.000 1.144 70 L HN 0.455 nan 8.230 nan 0.000 0.496 71 H N 4.821 123.781 119.070 -0.184 0.000 2.458 71 H HA 0.457 5.012 4.556 -0.001 0.000 0.330 71 H C -1.384 173.694 175.328 -0.416 0.000 1.111 71 H CA -0.760 55.108 56.048 -0.300 0.000 1.245 71 H CB 1.465 31.001 29.762 -0.377 0.000 1.456 71 H HN 0.471 nan 8.280 nan 0.000 0.488 72 V N 7.350 126.675 119.914 -0.983 0.000 2.350 72 V HA 0.145 4.265 4.120 -0.001 0.000 0.285 72 V C -0.669 174.941 176.094 -0.807 0.000 1.014 72 V CA -0.704 61.166 62.300 -0.717 0.000 0.831 72 V CB 0.356 31.930 31.823 -0.415 0.000 1.000 72 V HN 0.618 nan 8.190 nan 0.000 0.433 73 Y N 2.434 122.422 120.300 -0.520 0.000 2.309 73 Y HA 0.362 4.912 4.550 -0.000 0.000 0.327 73 Y C 0.905 176.740 175.900 -0.109 0.000 1.172 73 Y CA -0.178 57.792 58.100 -0.217 0.000 1.280 73 Y CB 0.800 39.196 38.460 -0.107 0.000 1.234 73 Y HN 0.465 nan 8.280 nan 0.000 0.512 74 Q N 2.037 121.911 119.800 0.124 0.000 2.267 74 Q HA 0.472 4.811 4.340 -0.001 0.000 0.255 74 Q C -0.545 175.535 176.000 0.134 0.000 0.923 74 Q CA -0.524 55.326 55.803 0.079 0.000 0.925 74 Q CB 1.642 30.412 28.738 0.053 0.000 1.195 74 Q HN 0.765 nan 8.270 nan 0.000 0.417 75 A N 3.504 126.385 122.820 0.102 0.000 2.320 75 A HA 0.359 4.678 4.320 -0.001 0.000 0.287 75 A C 0.103 177.728 177.584 0.069 0.000 1.181 75 A CA -0.476 51.620 52.037 0.099 0.000 0.831 75 A CB 0.361 19.408 19.000 0.078 0.000 1.102 75 A HN 0.621 nan 8.150 nan 0.000 0.513 76 E N 1.108 121.348 120.200 0.067 0.000 2.585 76 E HA 0.083 4.433 4.350 -0.001 0.000 0.256 76 E C 1.394 178.019 176.600 0.042 0.000 1.383 76 E CA 0.018 56.449 56.400 0.053 0.000 1.029 76 E CB 0.374 30.104 29.700 0.050 0.000 1.044 76 E HN 0.599 nan 8.360 nan 0.000 0.595 77 K N 0.395 120.817 120.400 0.037 0.000 2.296 77 K HA -0.040 4.279 4.320 -0.001 0.000 0.200 77 K C -0.001 176.617 176.600 0.031 0.000 1.048 77 K CA 1.069 57.376 56.287 0.033 0.000 0.966 77 K CB 0.086 32.603 32.500 0.029 0.000 0.754 77 K HN 0.212 nan 8.250 nan 0.000 0.466 78 D N 1.644 122.062 120.400 0.031 0.000 2.328 78 D HA 0.014 4.654 4.640 -0.001 0.000 0.221 78 D C 0.074 176.391 176.300 0.028 0.000 1.072 78 D CA 0.333 54.349 54.000 0.028 0.000 0.850 78 D CB 0.312 41.127 40.800 0.026 0.000 0.922 78 D HN 0.580 nan 8.370 nan 0.000 0.516 79 Q N -2.235 117.583 119.800 0.030 0.000 2.472 79 Q HA 0.421 4.760 4.340 -0.001 0.000 0.281 79 Q C -0.964 175.052 176.000 0.027 0.000 0.997 79 Q CA -0.877 54.941 55.803 0.026 0.000 0.828 79 Q CB 0.864 29.613 28.738 0.019 0.000 1.443 79 Q HN -0.262 nan 8.270 nan 0.000 0.390 80 T N 1.652 116.219 114.554 0.022 0.000 2.900 80 T HA 0.012 4.361 4.350 -0.001 0.000 0.307 80 T C 0.545 175.245 174.700 0.001 0.000 1.065 80 T CA 0.077 62.188 62.100 0.017 0.000 1.105 80 T CB 0.376 69.255 68.868 0.017 0.000 0.979 80 T HN 0.566 nan 8.240 nan 0.000 0.544 81 D N 1.426 121.829 120.400 0.005 0.000 2.106 81 D HA -0.124 4.515 4.640 -0.001 0.000 0.191 81 D C 2.168 178.437 176.300 -0.051 0.000 0.997 81 D CA 0.899 54.911 54.000 0.019 0.000 0.834 81 D CB -0.059 40.759 40.800 0.029 0.000 0.956 81 D HN 0.346 nan 8.370 nan 0.000 0.448 82 L N 1.011 122.197 121.223 -0.061 0.000 1.970 82 L HA -0.248 4.091 4.340 -0.001 0.000 0.212 82 L C 2.343 179.126 176.870 -0.145 0.000 1.071 82 L CA 1.926 56.705 54.840 -0.102 0.000 0.751 82 L CB -0.426 41.601 42.059 -0.054 0.000 0.889 82 L HN -0.033 nan 8.230 nan 0.000 0.432 83 D N -0.262 120.085 120.400 -0.089 0.000 2.191 83 D HA -0.283 4.356 4.640 -0.001 0.000 0.195 83 D C 2.018 178.242 176.300 -0.126 0.000 1.003 83 D CA 1.594 55.545 54.000 -0.081 0.000 0.867 83 D CB -0.090 40.688 40.800 -0.036 0.000 0.926 83 D HN 0.264 nan 8.370 nan 0.000 0.450 84 L N 0.026 121.153 121.223 -0.159 0.000 2.109 84 L HA 0.155 4.494 4.340 -0.001 0.000 0.207 84 L C 2.194 178.756 176.870 -0.515 0.000 1.086 84 L CA 1.943 56.658 54.840 -0.209 0.000 0.760 84 L CB -0.964 41.044 42.059 -0.084 0.000 0.910 84 L HN 0.074 nan 8.230 nan 0.000 0.437 85 A N -0.590 121.734 122.820 -0.827 0.000 1.933 85 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 85 A C 2.226 179.576 177.584 -0.390 0.000 1.175 85 A CA 1.791 53.124 52.037 -1.174 0.000 0.628 85 A CB -0.970 17.527 19.000 -0.838 0.000 0.814 85 A HN 0.463 nan 8.150 nan 0.000 0.444 86 L N 0.237 121.317 121.223 -0.238 0.000 2.042 86 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 86 L C 1.755 178.577 176.870 -0.079 0.000 1.076 86 L CA 2.405 57.177 54.840 -0.113 0.000 0.749 86 L CB -0.626 41.373 42.059 -0.099 0.000 0.893 86 L HN 0.368 nan 8.230 nan 0.000 0.432 87 D N -1.335 119.008 120.400 -0.096 0.000 2.104 87 D HA -0.284 4.355 4.640 -0.001 0.000 0.194 87 D C 1.797 178.083 176.300 -0.023 0.000 0.994 87 D CA 1.711 55.673 54.000 -0.062 0.000 0.830 87 D CB -0.503 40.263 40.800 -0.056 0.000 0.959 87 D HN 0.563 nan 8.370 nan 0.000 0.452 88 W N 1.852 123.036 121.300 -0.193 0.000 2.335 88 W HA -0.216 4.444 4.660 -0.000 0.000 0.311 88 W C 2.491 178.971 176.519 -0.065 0.000 1.213 88 W CA 2.646 59.926 57.345 -0.108 0.000 1.274 88 W CB -0.288 29.141 29.460 -0.052 0.000 1.148 88 W HN -0.023 nan 8.180 nan 0.000 0.498 89 A N -0.241 122.698 122.820 0.198 0.000 1.930 89 A HA -0.134 4.185 4.320 -0.001 0.000 0.217 89 A C 2.034 179.569 177.584 -0.082 0.000 1.175 89 A CA 1.585 53.669 52.037 0.079 0.000 0.627 89 A CB -0.985 18.095 19.000 0.134 0.000 0.815 89 A HN 0.378 nan 8.150 nan 0.000 0.443 90 L N -0.485 120.689 121.223 -0.082 0.000 2.141 90 L HA -0.162 4.178 4.340 -0.001 0.000 0.209 90 L C 2.726 179.514 176.870 -0.137 0.000 1.094 90 L CA 1.468 56.246 54.840 -0.103 0.000 0.763 90 L CB -0.423 41.581 42.059 -0.092 0.000 0.908 90 L HN 0.507 nan 8.230 nan 0.000 0.437 91 E N 1.410 121.501 120.200 -0.182 0.000 2.077 91 E HA -0.231 4.119 4.350 -0.001 0.000 0.193 91 E C 1.788 178.246 176.600 -0.237 0.000 0.989 91 E CA 1.360 57.635 56.400 -0.209 0.000 0.800 91 E CB 0.054 29.600 29.700 -0.257 0.000 0.746 91 E HN 0.408 nan 8.360 nan 0.000 0.452 92 K N 0.441 120.648 120.400 -0.321 0.000 2.574 92 K HA -0.056 4.263 4.320 -0.001 0.000 0.193 92 K C 0.302 176.801 176.600 -0.168 0.000 1.035 92 K CA 0.290 56.406 56.287 -0.284 0.000 0.982 92 K CB -0.092 32.181 32.500 -0.379 0.000 0.795 92 K HN 0.224 nan 8.250 nan 0.000 0.491 93 Q N 0.271 119.985 119.800 -0.143 0.000 2.411 93 Q HA -0.172 4.167 4.340 -0.001 0.000 0.305 93 Q C -2.135 173.815 176.000 -0.084 0.000 1.273 93 Q CA -0.077 55.664 55.803 -0.103 0.000 0.895 93 Q CB -1.425 27.259 28.738 -0.091 0.000 1.198 93 Q HN 0.386 nan 8.270 nan 0.000 0.470 94 P HA -0.063 nan 4.420 nan 0.000 0.272 94 P C 0.270 177.537 177.300 -0.054 0.000 1.254 94 P CA -0.041 63.024 63.100 -0.058 0.000 0.795 94 P CB 0.631 32.305 31.700 -0.044 0.000 1.022 95 D N -0.721 119.652 120.400 -0.045 0.000 2.162 95 D HA 0.105 4.744 4.640 -0.001 0.000 0.205 95 D C 0.698 176.974 176.300 -0.040 0.000 0.964 95 D CA 1.345 55.321 54.000 -0.040 0.000 0.847 95 D CB 0.318 41.098 40.800 -0.034 0.000 0.988 95 D HN 0.317 nan 8.370 nan 0.000 0.480 96 I N 0.913 121.460 120.570 -0.040 0.000 2.619 96 I HA 0.317 4.486 4.170 -0.001 0.000 0.292 96 I C -0.806 175.279 176.117 -0.055 0.000 1.100 96 I CA -0.625 60.646 61.300 -0.048 0.000 1.043 96 I CB 3.010 40.989 38.000 -0.036 0.000 1.239 96 I HN -0.288 nan 8.210 nan 0.000 0.420 97 I N 5.049 125.576 120.570 -0.071 0.000 2.433 97 I HA 0.388 4.558 4.170 -0.001 0.000 0.292 97 I C -0.571 175.488 176.117 -0.096 0.000 1.001 97 I CA -0.459 60.800 61.300 -0.068 0.000 1.119 97 I CB 1.915 39.878 38.000 -0.062 0.000 1.289 97 I HN 0.508 nan 8.210 nan 0.000 0.438 98 Q N 6.150 125.893 119.800 -0.094 0.000 2.345 98 Q HA 0.721 5.060 4.340 -0.001 0.000 0.268 98 Q C -1.223 174.697 176.000 -0.134 0.000 1.054 98 Q CA -0.796 54.907 55.803 -0.165 0.000 0.835 98 Q CB 3.432 32.075 28.738 -0.159 0.000 1.339 98 Q HN 0.516 nan 8.270 nan 0.000 0.447 99 I N 2.031 122.431 120.570 -0.282 0.000 2.500 99 I HA 0.404 4.573 4.170 -0.001 0.000 0.286 99 I C -0.982 174.974 176.117 -0.269 0.000 1.063 99 I CA -0.474 60.749 61.300 -0.128 0.000 1.062 99 I CB 0.961 38.919 38.000 -0.070 0.000 1.223 99 I HN 0.465 nan 8.210 nan 0.000 0.435 100 F N 1.909 121.852 119.950 -0.011 0.000 2.525 100 F HA 0.635 5.161 4.527 -0.002 0.000 0.346 100 F C 1.486 177.297 175.800 0.017 0.000 1.072 100 F CA -0.695 57.302 58.000 -0.005 0.000 1.033 100 F CB 1.048 40.035 39.000 -0.022 0.000 1.324 100 F HN 0.611 nan 8.300 nan 0.000 0.491 101 G N 0.899 109.830 108.800 0.219 0.000 2.356 101 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.296 101 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.296 101 G C 0.121 175.076 174.900 0.090 0.000 1.022 101 G CA 0.526 45.700 45.100 0.124 0.000 0.961 101 G HN 0.502 nan 8.290 nan 0.000 0.510 102 I N -0.003 120.624 120.570 0.096 0.000 4.018 102 I HA 0.289 4.458 4.170 -0.001 0.000 0.337 102 I C 1.184 177.407 176.117 0.177 0.000 1.327 102 I CA 0.646 62.018 61.300 0.120 0.000 1.100 102 I CB 0.661 38.726 38.000 0.109 0.000 1.025 102 I HN 0.165 nan 8.210 nan 0.000 0.396 103 T N -0.283 114.321 114.554 0.083 0.000 2.950 103 T HA 0.863 5.212 4.350 -0.001 0.000 0.288 103 T C 0.035 174.743 174.700 0.014 0.000 1.035 103 T CA -0.072 62.019 62.100 -0.015 0.000 1.028 103 T CB 1.843 70.638 68.868 -0.122 0.000 1.109 103 T HN 0.317 nan 8.240 nan 0.000 0.514 104 G N -0.297 108.496 108.800 -0.011 0.000 2.332 104 G HA2 0.390 4.349 3.960 -0.001 0.000 0.265 104 G HA3 0.390 4.349 3.960 -0.001 0.000 0.265 104 G C 0.644 175.569 174.900 0.041 0.000 1.329 104 G CA 0.181 45.295 45.100 0.024 0.000 0.949 104 G HN 0.902 nan 8.290 nan 0.000 0.476 105 G N 0.275 109.113 108.800 0.064 0.000 2.877 105 G HA2 -0.003 3.956 3.960 -0.001 0.000 0.211 105 G HA3 -0.003 3.956 3.960 -0.001 0.000 0.211 105 G C 0.735 175.678 174.900 0.071 0.000 1.367 105 G CA 1.065 46.202 45.100 0.062 0.000 0.807 105 G HN 0.777 nan 8.290 nan 0.000 0.666 106 R N 1.248 121.808 120.500 0.101 0.000 2.446 106 R HA 0.269 4.608 4.340 -0.001 0.000 0.314 106 R C 1.429 177.766 176.300 0.062 0.000 1.003 106 R CA 0.291 56.408 56.100 0.028 0.000 1.018 106 R CB 0.526 30.755 30.300 -0.118 0.000 0.945 106 R HN 0.327 nan 8.270 nan 0.000 0.419 107 A N 3.927 126.777 122.820 0.051 0.000 1.972 107 A HA -0.222 4.097 4.320 -0.001 0.000 0.219 107 A C 1.591 179.230 177.584 0.091 0.000 1.169 107 A CA 1.724 53.830 52.037 0.114 0.000 0.635 107 A CB -0.250 18.798 19.000 0.081 0.000 0.810 107 A HN 0.832 nan 8.150 nan 0.000 0.446 108 D N -0.989 119.397 120.400 -0.023 0.000 2.218 108 D HA -0.198 4.441 4.640 -0.001 0.000 0.204 108 D C 1.492 177.789 176.300 -0.006 0.000 0.976 108 D CA 1.482 55.447 54.000 -0.059 0.000 0.853 108 D CB -0.756 39.962 40.800 -0.138 0.000 0.939 108 D HN 0.549 nan 8.370 nan 0.000 0.481 109 H N -0.053 119.060 119.070 0.072 0.000 2.284 109 H HA -0.000 4.555 4.556 -0.002 0.000 0.304 109 H C 1.941 177.333 175.328 0.107 0.000 1.069 109 H CA 1.140 57.234 56.048 0.076 0.000 1.327 109 H CB -1.092 28.720 29.762 0.084 0.000 1.387 109 H HN 0.290 nan 8.280 nan 0.000 0.498 110 F N 0.899 120.935 119.950 0.144 0.000 2.095 110 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 110 F C 2.315 178.149 175.800 0.057 0.000 1.104 110 F CA 0.852 58.898 58.000 0.077 0.000 1.232 110 F CB -0.181 38.851 39.000 0.054 0.000 0.987 110 F HN 0.056 nan 8.300 nan 0.000 0.475 111 L N 1.127 122.234 121.223 -0.192 0.000 2.093 111 L HA 0.015 4.354 4.340 -0.001 0.000 0.208 111 L C 2.477 179.240 176.870 -0.179 0.000 1.085 111 L CA 2.086 56.747 54.840 -0.298 0.000 0.755 111 L CB -1.733 40.264 42.059 -0.102 0.000 0.904 111 L HN 0.262 nan 8.230 nan 0.000 0.435 112 G N -0.973 107.792 108.800 -0.059 0.000 2.422 112 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.218 112 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.218 112 G C 1.414 176.299 174.900 -0.025 0.000 1.140 112 G CA 0.599 45.692 45.100 -0.012 0.000 0.775 112 G HN 0.433 nan 8.290 nan 0.000 0.545 113 N N 0.996 119.670 118.700 -0.043 0.000 2.106 113 N HA -0.069 4.670 4.740 -0.001 0.000 0.188 113 N C 2.151 177.601 175.510 -0.099 0.000 1.029 113 N CA 0.547 53.570 53.050 -0.045 0.000 0.848 113 N CB -0.285 38.204 38.487 0.005 0.000 1.007 113 N HN 0.125 nan 8.380 nan 0.000 0.423 114 I N 1.508 121.951 120.570 -0.212 0.000 2.236 114 I HA -0.255 3.915 4.170 -0.001 0.000 0.249 114 I C 1.940 178.017 176.117 -0.066 0.000 1.102 114 I CA 1.363 62.550 61.300 -0.189 0.000 1.365 114 I CB -1.023 36.805 38.000 -0.287 0.000 1.051 114 I HN 0.131 nan 8.210 nan 0.000 0.420 115 Q N -0.018 119.773 119.800 -0.015 0.000 2.226 115 Q HA -0.130 4.209 4.340 -0.001 0.000 0.204 115 Q C 2.027 178.060 176.000 0.054 0.000 0.975 115 Q CA 0.998 56.842 55.803 0.069 0.000 0.866 115 Q CB -0.384 28.395 28.738 0.068 0.000 0.915 115 Q HN 0.327 nan 8.270 nan 0.000 0.440 116 L N -0.537 120.686 121.223 -0.001 0.000 2.201 116 L HA -0.089 4.250 4.340 -0.001 0.000 0.212 116 L C 1.748 178.588 176.870 -0.051 0.000 1.105 116 L CA 1.247 56.077 54.840 -0.017 0.000 0.775 116 L CB -0.694 41.343 42.059 -0.036 0.000 0.913 116 L HN 0.258 nan 8.230 nan 0.000 0.440 117 L N -2.446 118.727 121.223 -0.084 0.000 2.265 117 L HA -0.248 4.091 4.340 -0.001 0.000 0.215 117 L C 2.410 179.192 176.870 -0.146 0.000 1.117 117 L CA 0.753 55.510 54.840 -0.138 0.000 0.782 117 L CB -0.654 41.301 42.059 -0.172 0.000 0.914 117 L HN 0.251 nan 8.230 nan 0.000 0.441 118 Y N 1.393 121.520 120.300 -0.289 0.000 2.224 118 Y HA -0.212 4.338 4.550 -0.001 0.000 0.289 118 Y C 2.415 178.214 175.900 -0.168 0.000 1.146 118 Y CA 1.294 59.209 58.100 -0.309 0.000 1.182 118 Y CB -0.106 38.211 38.460 -0.238 0.000 0.983 118 Y HN 0.033 nan 8.280 nan 0.000 0.524 119 K N -0.688 119.615 120.400 -0.163 0.000 2.283 119 K HA -0.056 4.264 4.320 -0.001 0.000 0.202 119 K C 2.230 178.706 176.600 -0.207 0.000 1.048 119 K CA 0.892 57.052 56.287 -0.213 0.000 0.948 119 K CB -0.479 31.954 32.500 -0.111 0.000 0.742 119 K HN 0.470 nan 8.250 nan 0.000 0.458 120 G N 1.584 110.273 108.800 -0.186 0.000 2.394 120 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.215 120 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.215 120 G C 1.676 176.471 174.900 -0.174 0.000 1.165 120 G CA 0.929 45.927 45.100 -0.170 0.000 0.784 120 G HN 0.225 nan 8.290 nan 0.000 0.535 121 V N -0.504 119.292 119.914 -0.197 0.000 2.490 121 V HA -0.080 4.039 4.120 -0.001 0.000 0.250 121 V C 2.397 178.396 176.094 -0.158 0.000 1.061 121 V CA 2.292 64.502 62.300 -0.151 0.000 1.064 121 V CB -0.587 31.167 31.823 -0.115 0.000 0.670 121 V HN 0.333 nan 8.190 nan 0.000 0.461 122 K N 0.853 121.108 120.400 -0.242 0.000 2.097 122 K HA -0.041 4.278 4.320 -0.001 0.000 0.205 122 K C 1.755 178.270 176.600 -0.142 0.000 1.050 122 K CA 1.799 57.955 56.287 -0.218 0.000 0.938 122 K CB -0.410 31.910 32.500 -0.300 0.000 0.718 122 K HN 0.588 nan 8.250 nan 0.000 0.442 123 T N 0.794 115.267 114.554 -0.135 0.000 3.223 123 T HA 0.081 4.430 4.350 -0.001 0.000 0.259 123 T C -0.139 174.509 174.700 -0.087 0.000 1.015 123 T CA -0.300 61.738 62.100 -0.103 0.000 0.908 123 T CB -0.291 68.515 68.868 -0.103 0.000 1.054 123 T HN 0.225 nan 8.240 nan 0.000 0.567 124 N N 1.358 120.008 118.700 -0.083 0.000 2.708 124 N HA -0.156 4.584 4.740 -0.001 0.000 0.251 124 N C -0.951 174.522 175.510 -0.062 0.000 1.017 124 N CA 0.462 53.477 53.050 -0.059 0.000 0.742 124 N CB -1.251 37.213 38.487 -0.039 0.000 0.943 124 N HN 0.600 nan 8.380 nan 0.000 0.539 125 I N 0.452 120.971 120.570 -0.085 0.000 2.418 125 I HA 0.157 4.327 4.170 -0.001 0.000 0.287 125 I C 0.281 176.334 176.117 -0.108 0.000 1.008 125 I CA -0.905 60.345 61.300 -0.085 0.000 1.104 125 I CB 1.564 39.511 38.000 -0.087 0.000 1.264 125 I HN -0.039 nan 8.210 nan 0.000 0.438 126 K N 6.994 127.335 120.400 -0.098 0.000 2.453 126 K HA 0.284 4.603 4.320 -0.001 0.000 0.280 126 K C -0.683 175.831 176.600 -0.143 0.000 1.045 126 K CA 0.527 56.734 56.287 -0.133 0.000 1.059 126 K CB 0.400 32.849 32.500 -0.085 0.000 0.901 126 K HN 0.473 nan 8.250 nan 0.000 0.475 127 I N 3.281 123.737 120.570 -0.190 0.000 2.498 127 I HA 0.358 4.527 4.170 -0.001 0.000 0.290 127 I C -0.222 175.780 176.117 -0.190 0.000 1.032 127 I CA -0.837 60.361 61.300 -0.170 0.000 1.073 127 I CB 1.998 39.903 38.000 -0.160 0.000 1.251 127 I HN 0.470 nan 8.210 nan 0.000 0.426 128 R N 5.715 126.110 120.500 -0.174 0.000 2.483 128 R HA 0.480 4.819 4.340 -0.001 0.000 0.303 128 R C -1.725 174.449 176.300 -0.209 0.000 0.987 128 R CA -0.828 55.162 56.100 -0.184 0.000 0.881 128 R CB 1.388 31.568 30.300 -0.201 0.000 1.177 128 R HN 0.428 nan 8.270 nan 0.000 0.451 129 L N 5.710 126.847 121.223 -0.143 0.000 2.380 129 L HA 0.413 4.752 4.340 -0.001 0.000 0.273 129 L C -0.068 176.712 176.870 -0.150 0.000 1.138 129 L CA 0.261 55.025 54.840 -0.126 0.000 0.832 129 L CB 1.024 43.080 42.059 -0.005 0.000 1.124 129 L HN 0.551 nan 8.230 nan 0.000 0.454 130 I N 3.194 123.597 120.570 -0.277 0.000 2.569 130 I HA 0.396 4.565 4.170 -0.001 0.000 0.290 130 I C -0.935 175.117 176.117 -0.108 0.000 1.088 130 I CA -0.661 60.500 61.300 -0.232 0.000 1.047 130 I CB 2.360 40.007 38.000 -0.589 0.000 1.237 130 I HN 0.543 nan 8.210 nan 0.000 0.421 131 D N 5.552 125.988 120.400 0.060 0.000 2.661 131 D HA 0.248 4.887 4.640 -0.001 0.000 0.228 131 D C 0.312 176.681 176.300 0.116 0.000 1.183 131 D CA -0.559 53.490 54.000 0.081 0.000 0.844 131 D CB 2.375 43.191 40.800 0.027 0.000 1.555 131 D HN 0.444 nan 8.370 nan 0.000 0.453 132 K N 0.133 120.601 120.400 0.114 0.000 2.227 132 K HA -0.246 4.073 4.320 -0.001 0.000 0.208 132 K C 1.429 178.073 176.600 0.073 0.000 1.045 132 K CA 2.280 58.633 56.287 0.111 0.000 0.931 132 K CB -0.047 32.500 32.500 0.079 0.000 0.721 132 K HN 0.568 nan 8.250 nan 0.000 0.469 133 Q N -0.835 118.987 119.800 0.036 0.000 2.140 133 Q HA 0.186 4.525 4.340 -0.001 0.000 0.227 133 Q C -0.575 175.411 176.000 -0.022 0.000 0.798 133 Q CA -0.258 55.547 55.803 0.003 0.000 0.987 133 Q CB 0.536 29.275 28.738 0.002 0.000 1.161 133 Q HN 0.097 nan 8.270 nan 0.000 0.480 134 N N 0.293 118.996 118.700 0.004 0.000 2.262 134 N HA 0.432 5.171 4.740 -0.001 0.000 0.295 134 N C -1.820 173.780 175.510 0.150 0.000 1.161 134 N CA -0.591 52.473 53.050 0.023 0.000 0.767 134 N CB 1.535 40.039 38.487 0.028 0.000 1.499 134 N HN 0.130 nan 8.380 nan 0.000 0.476 135 H N 0.272 119.364 119.070 0.036 0.000 2.744 135 H HA 0.516 5.072 4.556 -0.001 0.000 0.339 135 H C -1.083 174.269 175.328 0.040 0.000 1.004 135 H CA -0.756 55.309 56.048 0.029 0.000 1.257 135 H CB 1.352 31.144 29.762 0.050 0.000 1.552 135 H HN 0.285 nan 8.280 nan 0.000 0.522 136 I N 2.766 123.416 120.570 0.134 0.000 2.465 136 I HA 0.262 4.431 4.170 -0.001 0.000 0.291 136 I C -0.204 175.924 176.117 0.019 0.000 1.014 136 I CA -0.254 61.103 61.300 0.094 0.000 1.093 136 I CB 1.932 39.993 38.000 0.102 0.000 1.267 136 I HN 0.538 nan 8.210 nan 0.000 0.431 140 P HA 0.344 nan 4.420 nan 0.000 0.289 140 P C -2.753 174.696 177.300 0.248 0.000 1.299 140 P CA -1.549 61.776 63.100 0.375 0.000 0.766 140 P CB 0.368 32.179 31.700 0.185 0.000 1.226 141 P HA 0.246 nan 4.420 nan 0.000 0.270 141 P C 0.300 177.282 177.300 -0.530 0.000 1.221 141 P CA 1.065 63.744 63.100 -0.703 0.000 0.788 141 P CB -0.251 31.260 31.700 -0.315 0.000 0.904 142 G N -0.680 107.678 108.800 -0.737 0.000 2.347 142 G HA2 0.086 4.045 3.960 -0.001 0.000 0.477 142 G HA3 0.086 4.045 3.960 -0.001 0.000 0.477 142 G C -1.788 172.517 174.900 -0.991 0.000 1.349 142 G CA -0.758 43.920 45.100 -0.704 0.000 1.000 142 G HN 0.604 nan 8.290 nan 0.000 0.605 143 E N -0.472 119.139 120.200 -0.983 0.000 2.171 143 E HA 0.709 5.058 4.350 -0.001 0.000 0.271 143 E C -1.261 174.701 176.600 -1.063 0.000 0.916 143 E CA -0.809 55.095 56.400 -0.826 0.000 0.774 143 E CB 1.065 30.519 29.700 -0.410 0.000 1.128 143 E HN 0.473 nan 8.360 nan 0.000 0.403 144 Y N 1.524 121.461 120.300 -0.605 0.000 2.512 144 Y HA 0.364 4.913 4.550 -0.002 0.000 0.348 144 Y C -0.245 175.379 175.900 -0.459 0.000 0.990 144 Y CA -1.124 56.592 58.100 -0.641 0.000 1.033 144 Y CB 1.689 39.494 38.460 -1.092 0.000 1.259 144 Y HN 0.388 nan 8.280 nan 0.000 0.461 145 D N 2.595 122.986 120.400 -0.015 0.000 2.198 145 D HA 0.637 5.276 4.640 -0.001 0.000 0.247 145 D C -0.780 175.622 176.300 0.171 0.000 1.010 145 D CA -0.141 53.900 54.000 0.069 0.000 0.880 145 D CB 2.296 43.125 40.800 0.049 0.000 1.209 145 D HN 0.452 nan 8.370 nan 0.000 0.451 146 I N -1.944 118.751 120.570 0.210 0.000 3.074 146 I HA 0.501 4.670 4.170 -0.001 0.000 0.310 146 I C -0.616 175.578 176.117 0.127 0.000 1.153 146 I CA -0.968 60.471 61.300 0.232 0.000 0.993 146 I CB 1.841 40.061 38.000 0.366 0.000 1.237 146 I HN 0.094 nan 8.210 nan 0.000 0.443 147 E N 1.220 121.486 120.200 0.110 0.000 2.266 147 E HA 0.426 4.775 4.350 -0.001 0.000 0.268 147 E C -1.260 175.370 176.600 0.049 0.000 0.879 147 E CA -1.281 55.156 56.400 0.061 0.000 0.762 147 E CB 2.335 32.071 29.700 0.060 0.000 1.199 147 E HN 0.588 nan 8.360 nan 0.000 0.422 148 K N 1.808 122.216 120.400 0.015 0.000 2.561 148 K HA -0.109 4.210 4.320 -0.001 0.000 0.280 148 K C -0.611 175.999 176.600 0.016 0.000 0.975 148 K CA 0.495 56.783 56.287 0.002 0.000 1.024 148 K CB 0.391 32.882 32.500 -0.016 0.000 0.883 148 K HN 0.332 nan 8.250 nan 0.000 0.496 149 D N 3.785 124.190 120.400 0.008 0.000 2.460 149 D HA 0.072 4.711 4.640 -0.001 0.000 0.232 149 D C 0.196 176.488 176.300 -0.014 0.000 1.079 149 D CA -0.317 53.689 54.000 0.010 0.000 0.864 149 D CB 0.993 41.801 40.800 0.013 0.000 1.048 149 D HN 0.544 nan 8.370 nan 0.000 0.523 150 E N 2.329 122.525 120.200 -0.007 0.000 2.339 150 E HA -0.189 4.160 4.350 -0.001 0.000 0.201 150 E C 0.343 176.930 176.600 -0.021 0.000 1.015 150 E CA 0.975 57.367 56.400 -0.015 0.000 0.841 150 E CB -0.022 29.676 29.700 -0.004 0.000 0.754 150 E HN 0.604 nan 8.360 nan 0.000 0.508 151 N N -0.222 118.467 118.700 -0.018 0.000 2.187 151 N HA 0.088 4.827 4.740 -0.001 0.000 0.212 151 N C -0.479 175.007 175.510 -0.041 0.000 1.152 151 N CA 0.004 53.042 53.050 -0.020 0.000 0.872 151 N CB 0.656 39.141 38.487 -0.002 0.000 1.025 151 N HN -0.138 nan 8.380 nan 0.000 0.514 152 K N 0.596 120.961 120.400 -0.059 0.000 2.761 152 K HA 0.178 4.497 4.320 -0.001 0.000 0.257 152 K C 0.123 176.663 176.600 -0.100 0.000 1.053 152 K CA -0.292 55.954 56.287 -0.069 0.000 1.035 152 K CB 1.713 34.155 32.500 -0.096 0.000 1.267 152 K HN -0.023 nan 8.250 nan 0.000 0.505 153 R N 1.659 122.038 120.500 -0.202 0.000 2.073 153 R HA -0.053 4.286 4.340 -0.001 0.000 0.234 153 R C -0.129 175.952 176.300 -0.366 0.000 1.134 153 R CA 1.520 57.392 56.100 -0.378 0.000 0.952 153 R CB -0.005 29.874 30.300 -0.701 0.000 0.850 153 R HN 0.402 nan 8.270 nan 0.000 0.433 154 Y N 0.619 120.911 120.300 -0.013 0.000 2.309 154 Y HA 0.356 4.905 4.550 -0.002 0.000 0.327 154 Y C 0.095 175.957 175.900 -0.063 0.000 1.172 154 Y CA -0.614 57.471 58.100 -0.025 0.000 1.280 154 Y CB 0.831 39.269 38.460 -0.037 0.000 1.234 154 Y HN -0.006 nan 8.280 nan 0.000 0.512 155 I N 2.536 123.140 120.570 0.056 0.000 2.468 155 I HA 0.312 4.482 4.170 -0.001 0.000 0.285 155 I C -0.787 175.099 176.117 -0.386 0.000 1.039 155 I CA -0.401 60.798 61.300 -0.168 0.000 1.074 155 I CB 1.616 39.551 38.000 -0.108 0.000 1.228 155 I HN 0.504 nan 8.210 nan 0.000 0.436 156 S N 5.405 120.838 115.700 -0.446 0.000 2.482 156 S HA 0.697 5.166 4.470 -0.001 0.000 0.303 156 S C -0.870 173.388 174.600 -0.571 0.000 1.091 156 S CA -0.445 57.500 58.200 -0.425 0.000 1.057 156 S CB 1.254 64.343 63.200 -0.186 0.000 1.031 156 S HN 0.264 nan 8.310 nan 0.000 0.485 157 F N 2.377 122.224 119.950 -0.172 0.000 2.449 157 F HA 0.610 5.136 4.527 -0.002 0.000 0.342 157 F C -0.027 175.684 175.800 -0.148 0.000 1.127 157 F CA -0.858 57.018 58.000 -0.206 0.000 0.975 157 F CB 0.889 39.704 39.000 -0.308 0.000 1.146 157 F HN 0.301 nan 8.300 nan 0.000 0.444 158 I N 4.668 125.285 120.570 0.079 0.000 2.533 158 I HA 0.374 4.543 4.170 -0.001 0.000 0.290 158 I C -2.653 173.482 176.117 0.030 0.000 1.056 158 I CA -2.315 59.002 61.300 0.028 0.000 1.057 158 I CB 2.695 40.710 38.000 0.025 0.000 1.240 158 I HN 0.255 nan 8.210 nan 0.000 0.423 159 P HA 0.158 nan 4.420 nan 0.000 0.276 159 P C -0.197 177.136 177.300 0.056 0.000 1.243 159 P CA 0.069 63.166 63.100 -0.004 0.000 0.768 159 P CB 0.674 32.339 31.700 -0.058 0.000 0.856 160 F N 2.729 122.657 119.950 -0.038 0.000 2.026 160 F HA -0.097 4.429 4.527 -0.002 0.000 0.288 160 F C 2.308 178.070 175.800 -0.062 0.000 1.263 160 F CA 1.467 59.438 58.000 -0.047 0.000 1.136 160 F CB -0.443 38.543 39.000 -0.023 0.000 0.980 160 F HN 0.163 nan 8.300 nan 0.000 0.494 161 S N -1.183 114.508 115.700 -0.016 0.000 2.558 161 S HA 0.152 4.621 4.470 -0.001 0.000 0.217 161 S C -0.171 174.382 174.600 -0.078 0.000 0.975 161 S CA 0.260 58.332 58.200 -0.213 0.000 0.912 161 S CB -0.313 62.802 63.200 -0.142 0.000 0.776 161 S HN 0.470 nan 8.310 nan 0.000 0.526 162 E N -0.208 119.997 120.200 0.009 0.000 2.415 162 E HA 0.384 4.733 4.350 -0.001 0.000 0.271 162 E C -1.867 174.762 176.600 0.049 0.000 1.094 162 E CA -0.649 55.781 56.400 0.049 0.000 0.881 162 E CB 0.724 30.491 29.700 0.112 0.000 1.581 162 E HN 0.007 nan 8.360 nan 0.000 0.460 163 D N 0.342 120.789 120.400 0.079 0.000 2.387 163 D HA 0.451 5.090 4.640 -0.001 0.000 0.251 163 D C -0.225 176.106 176.300 0.051 0.000 1.141 163 D CA -0.174 53.807 54.000 -0.032 0.000 0.987 163 D CB 0.544 41.294 40.800 -0.084 0.000 1.116 163 D HN 0.392 nan 8.370 nan 0.000 0.491 164 I N -1.675 118.840 120.570 -0.093 0.000 2.465 164 I HA 0.507 4.676 4.170 -0.001 0.000 0.291 164 I C -1.037 175.100 176.117 0.034 0.000 1.014 164 I CA -0.843 60.513 61.300 0.093 0.000 1.093 164 I CB 1.616 39.567 38.000 -0.081 0.000 1.267 164 I HN 0.154 nan 8.210 nan 0.000 0.431 165 H N 2.845 121.988 119.070 0.122 0.000 2.533 165 H HA 0.375 4.931 4.556 -0.001 0.000 0.343 165 H C -0.549 174.895 175.328 0.193 0.000 1.160 165 H CA -0.505 55.658 56.048 0.192 0.000 1.218 165 H CB 1.241 31.138 29.762 0.225 0.000 1.566 165 H HN 0.670 nan 8.280 nan 0.000 0.522 166 E N 0.683 121.058 120.200 0.292 0.000 2.183 166 E HA -0.212 4.137 4.350 -0.001 0.000 0.196 166 E C -0.867 175.841 176.600 0.180 0.000 1.364 166 E CA -0.126 56.393 56.400 0.198 0.000 0.700 166 E CB -0.585 29.221 29.700 0.176 0.000 1.106 166 E HN 0.167 nan 8.360 nan 0.000 0.347 167 L N 1.469 122.774 121.223 0.136 0.000 2.369 167 L HA 0.175 4.515 4.340 -0.001 0.000 0.279 167 L C -0.121 176.782 176.870 0.055 0.000 1.108 167 L CA 0.855 55.748 54.840 0.089 0.000 0.852 167 L CB 1.081 43.114 42.059 -0.042 0.000 1.169 167 L HN 0.047 nan 8.230 nan 0.000 0.452 168 T N 6.718 121.323 114.554 0.084 0.000 2.840 168 T HA 0.584 4.934 4.350 -0.001 0.000 0.287 168 T C -0.353 174.422 174.700 0.126 0.000 0.991 168 T CA -0.434 61.718 62.100 0.087 0.000 0.964 168 T CB 0.889 69.811 68.868 0.090 0.000 0.954 168 T HN 0.402 nan 8.240 nan 0.000 0.438 169 L N 2.405 123.708 121.223 0.135 0.000 2.334 169 L HA 0.823 5.162 4.340 -0.001 0.000 0.273 169 L C 0.079 177.189 176.870 0.400 0.000 1.013 169 L CA -0.853 54.157 54.840 0.283 0.000 0.816 169 L CB 2.066 44.137 42.059 0.021 0.000 1.278 169 L HN 0.539 nan 8.230 nan 0.000 0.431 170 T N 0.219 115.106 114.554 0.555 0.000 2.952 170 T HA 0.540 4.890 4.350 -0.001 0.000 0.305 170 T C 0.393 175.196 174.700 0.172 0.000 1.064 170 T CA 0.086 62.375 62.100 0.316 0.000 1.008 170 T CB 1.774 70.758 68.868 0.194 0.000 1.078 170 T HN 1.003 nan 8.240 nan 0.000 0.459 171 G N 1.689 110.538 108.800 0.082 0.000 2.132 171 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.234 171 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.234 171 G C -0.249 174.409 174.900 -0.402 0.000 0.989 171 G CA -0.265 44.765 45.100 -0.117 0.000 0.676 171 G HN 0.539 nan 8.290 nan 0.000 0.522 172 F N -0.663 119.282 119.950 -0.009 0.000 2.541 172 F HA 0.625 5.151 4.527 -0.002 0.000 0.331 172 F C 1.461 177.202 175.800 -0.098 0.000 1.057 172 F CA -0.546 57.450 58.000 -0.006 0.000 0.975 172 F CB 1.407 40.472 39.000 0.109 0.000 1.246 172 F HN -0.076 nan 8.300 nan 0.000 0.484 173 K N 0.609 121.057 120.400 0.080 0.000 2.057 173 K HA -0.099 4.220 4.320 -0.001 0.000 0.207 173 K C -0.503 175.863 176.600 -0.389 0.000 1.049 173 K CA 1.530 57.674 56.287 -0.239 0.000 0.931 173 K CB -0.067 32.221 32.500 -0.354 0.000 0.714 173 K HN 0.555 nan 8.250 nan 0.000 0.440 174 Y N 1.482 121.860 120.300 0.130 0.000 2.587 174 Y HA 0.326 4.875 4.550 -0.001 0.000 0.328 174 Y C -2.201 173.759 175.900 0.101 0.000 0.980 174 Y CA -2.942 55.209 58.100 0.086 0.000 1.272 174 Y CB 0.973 39.463 38.460 0.050 0.000 1.094 174 Y HN 0.115 nan 8.280 nan 0.000 0.503 175 P HA 0.161 nan 4.420 nan 0.000 0.278 175 P C -1.158 176.223 177.300 0.134 0.000 1.270 175 P CA -0.151 63.051 63.100 0.170 0.000 0.800 175 P CB 0.616 32.389 31.700 0.122 0.000 1.142 176 L N 0.680 121.969 121.223 0.110 0.000 3.481 176 L HA 0.281 4.620 4.340 -0.001 0.000 0.267 176 L C -1.573 175.340 176.870 0.073 0.000 0.972 176 L CA -0.067 54.816 54.840 0.072 0.000 1.150 176 L CB 1.066 43.145 42.059 0.033 0.000 1.902 176 L HN 0.304 nan 8.230 nan 0.000 0.561 177 N N 4.306 123.044 118.700 0.063 0.000 2.524 177 N HA 0.374 5.114 4.740 -0.001 0.000 0.261 177 N C -0.554 174.991 175.510 0.058 0.000 0.998 177 N CA -0.085 53.003 53.050 0.063 0.000 0.915 177 N CB 0.958 39.480 38.487 0.059 0.000 1.187 177 N HN 0.791 nan 8.380 nan 0.000 0.507 178 N N 0.985 119.723 118.700 0.064 0.000 2.727 178 N HA -0.205 4.534 4.740 -0.001 0.000 0.249 178 N C -0.487 175.068 175.510 0.075 0.000 1.048 178 N CA 0.200 53.295 53.050 0.074 0.000 0.714 178 N CB -1.248 37.278 38.487 0.066 0.000 0.959 178 N HN 0.418 nan 8.380 nan 0.000 0.544 179 C N 0.432 119.768 119.300 0.060 0.000 2.539 179 C HA 0.212 4.671 4.460 -0.001 0.000 0.392 179 C C 0.817 175.841 174.990 0.056 0.000 1.269 179 C CA -0.381 58.668 59.018 0.052 0.000 2.250 179 C CB 0.036 27.790 27.740 0.023 0.000 2.584 179 C HN 0.408 nan 8.230 nan 0.000 0.589 180 H N 4.194 123.239 119.070 -0.042 0.000 2.552 180 H HA 0.519 5.074 4.556 -0.002 0.000 0.311 180 H C -0.402 174.873 175.328 -0.088 0.000 1.071 180 H CA -0.380 55.611 56.048 -0.094 0.000 1.307 180 H CB 0.269 29.956 29.762 -0.125 0.000 1.416 180 H HN 0.470 nan 8.280 nan 0.000 0.464 181 I N 5.779 126.066 120.570 -0.471 0.000 2.354 181 I HA 0.129 4.298 4.170 -0.001 0.000 0.286 181 I C 0.564 176.434 176.117 -0.412 0.000 1.007 181 I CA -0.598 60.513 61.300 -0.315 0.000 1.167 181 I CB 0.797 38.666 38.000 -0.217 0.000 1.320 181 I HN 0.655 nan 8.210 nan 0.000 0.458 182 T N 4.032 118.438 114.554 -0.246 0.000 2.909 182 T HA 0.429 4.778 4.350 -0.001 0.000 0.289 182 T C 0.092 174.731 174.700 -0.101 0.000 1.005 182 T CA -0.707 61.300 62.100 -0.154 0.000 1.084 182 T CB 1.486 70.341 68.868 -0.021 0.000 0.975 182 T HN 0.340 nan 8.240 nan 0.000 0.509 183 L N 3.254 124.432 121.223 -0.074 0.000 2.615 183 L HA 0.330 4.669 4.340 -0.001 0.000 0.284 183 L C 1.459 178.290 176.870 -0.065 0.000 1.237 183 L CA 2.355 57.154 54.840 -0.068 0.000 0.905 183 L CB -0.462 41.561 42.059 -0.060 0.000 1.149 183 L HN 1.232 nan 8.230 nan 0.000 0.499 184 G N 2.119 110.877 108.800 -0.070 0.000 2.232 184 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.226 184 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.226 184 G C 0.507 175.373 174.900 -0.057 0.000 0.996 184 G CA 0.213 45.276 45.100 -0.063 0.000 0.626 184 G HN 0.997 nan 8.290 nan 0.000 0.509 185 S N 0.971 116.634 115.700 -0.061 0.000 2.558 185 S HA 0.413 4.882 4.470 -0.001 0.000 0.293 185 S C 1.583 176.148 174.600 -0.058 0.000 1.292 185 S CA 1.717 59.881 58.200 -0.061 0.000 1.063 185 S CB 0.715 63.872 63.200 -0.072 0.000 0.831 185 S HN 1.442 nan 8.310 nan 0.000 0.499 186 T N 3.254 117.773 114.554 -0.060 0.000 3.091 186 T HA 0.141 4.490 4.350 -0.001 0.000 0.277 186 T C 1.399 176.052 174.700 -0.078 0.000 0.996 186 T CA -0.021 62.041 62.100 -0.064 0.000 0.897 186 T CB 0.060 68.891 68.868 -0.062 0.000 1.109 186 T HN 0.463 nan 8.240 nan 0.000 0.534 187 L N 2.043 123.220 121.223 -0.076 0.000 1.990 187 L HA 0.039 4.378 4.340 -0.001 0.000 0.213 187 L C 1.934 178.740 176.870 -0.106 0.000 1.072 187 L CA 1.800 56.586 54.840 -0.090 0.000 0.755 187 L CB -1.013 41.002 42.059 -0.073 0.000 0.889 187 L HN 0.477 nan 8.230 nan 0.000 0.432 188 C N 0.370 119.627 119.300 -0.072 0.000 2.507 188 C HA 0.287 4.746 4.460 -0.001 0.000 0.301 188 C C 1.196 176.145 174.990 -0.069 0.000 1.351 188 C CA -1.006 57.986 59.018 -0.043 0.000 1.650 188 C CB -2.372 25.389 27.740 0.035 0.000 1.676 188 C HN 0.312 nan 8.230 nan 0.000 0.594 189 I N 0.786 121.295 120.570 -0.102 0.000 2.612 189 I HA 0.156 4.325 4.170 -0.001 0.000 0.295 189 I C 1.021 177.064 176.117 -0.122 0.000 1.011 189 I CA 0.275 61.505 61.300 -0.116 0.000 1.326 189 I CB 0.777 38.712 38.000 -0.107 0.000 1.427 189 I HN 0.199 nan 8.210 nan 0.000 0.537 190 S N 1.952 117.593 115.700 -0.098 0.000 3.561 190 S HA -0.236 4.233 4.470 -0.001 0.000 0.318 190 S C 0.134 174.823 174.600 0.150 0.000 1.181 190 S CA 0.620 58.813 58.200 -0.011 0.000 0.916 190 S CB -1.866 61.269 63.200 -0.108 0.000 0.966 190 S HN 0.875 nan 8.310 nan 0.000 0.550 191 N N 0.522 119.272 118.700 0.084 0.000 2.424 191 N HA 0.317 5.057 4.740 -0.001 0.000 0.257 191 N C -0.046 175.621 175.510 0.262 0.000 1.250 191 N CA -0.170 53.010 53.050 0.217 0.000 0.946 191 N CB 0.614 39.143 38.487 0.070 0.000 1.175 191 N HN 0.391 nan 8.380 nan 0.000 0.477 192 E N 0.282 120.672 120.200 0.316 0.000 2.410 192 E HA 0.388 4.737 4.350 -0.001 0.000 0.269 192 E C -1.447 175.303 176.600 0.250 0.000 0.937 192 E CA -0.863 55.647 56.400 0.183 0.000 0.793 192 E CB 1.822 31.557 29.700 0.057 0.000 1.314 192 E HN 0.229 nan 8.360 nan 0.000 0.447 193 L N 2.415 123.679 121.223 0.068 0.000 2.296 193 L HA 0.347 4.686 4.340 -0.001 0.000 0.286 193 L C 0.380 177.166 176.870 -0.140 0.000 1.023 193 L CA 0.090 54.869 54.840 -0.101 0.000 0.812 193 L CB 1.179 43.152 42.059 -0.143 0.000 1.223 193 L HN 0.691 nan 8.230 nan 0.000 0.421 194 I N 0.310 120.736 120.570 -0.239 0.000 3.035 194 I HA 0.183 4.352 4.170 -0.001 0.000 0.271 194 I C 0.263 176.221 176.117 -0.265 0.000 1.190 194 I CA 0.172 61.302 61.300 -0.284 0.000 1.472 194 I CB -0.115 37.639 38.000 -0.410 0.000 1.116 194 I HN 0.431 nan 8.210 nan 0.000 0.443 195 H N 1.247 120.249 119.070 -0.113 0.000 2.630 195 H HA 0.361 4.916 4.556 -0.002 0.000 0.343 195 H C 1.388 176.663 175.328 -0.089 0.000 1.232 195 H CA -0.235 55.759 56.048 -0.089 0.000 1.294 195 H CB 1.596 31.306 29.762 -0.087 0.000 1.746 195 H HN 0.065 nan 8.280 nan 0.000 0.593 196 S N 0.652 116.403 115.700 0.085 0.000 2.399 196 S HA -0.099 4.370 4.470 -0.001 0.000 0.231 196 S C 0.723 175.329 174.600 0.011 0.000 1.022 196 S CA 0.690 58.905 58.200 0.025 0.000 0.983 196 S CB -0.033 63.173 63.200 0.011 0.000 0.803 196 S HN 0.674 nan 8.310 nan 0.000 0.480 197 R N -0.359 120.149 120.500 0.014 0.000 2.564 197 R HA 0.740 5.079 4.340 -0.001 0.000 0.284 197 R C -0.077 176.204 176.300 -0.031 0.000 1.031 197 R CA -0.676 55.422 56.100 -0.003 0.000 0.904 197 R CB 1.192 31.498 30.300 0.010 0.000 1.199 197 R HN 0.103 nan 8.270 nan 0.000 0.443 198 G N -0.025 108.719 108.800 -0.093 0.000 3.119 198 G HA2 0.714 4.673 3.960 -0.001 0.000 0.206 198 G HA3 0.714 4.673 3.960 -0.001 0.000 0.206 198 G C -1.090 173.832 174.900 0.036 0.000 1.313 198 G CA -0.463 44.528 45.100 -0.182 0.000 1.010 198 G HN 0.708 nan 8.290 nan 0.000 0.578 199 T N -1.272 113.403 114.554 0.203 0.000 3.343 199 T HA 0.489 4.839 4.350 -0.001 0.000 0.383 199 T C -1.600 173.396 174.700 0.493 0.000 1.615 199 T CA -0.664 61.615 62.100 0.299 0.000 1.153 199 T CB 0.386 69.314 68.868 0.099 0.000 1.434 199 T HN 1.221 nan 8.240 nan 0.000 0.476 200 F N 1.718 121.831 119.950 0.272 0.000 2.618 200 F HA 0.966 5.492 4.527 -0.002 0.000 0.332 200 F C -0.244 175.622 175.800 0.110 0.000 1.061 200 F CA -0.635 57.456 58.000 0.153 0.000 0.974 200 F CB 1.664 40.637 39.000 -0.045 0.000 1.310 200 F HN 0.895 nan 8.300 nan 0.000 0.491 201 S N 0.895 116.743 115.700 0.246 0.000 2.606 201 S HA 0.696 5.165 4.470 -0.001 0.000 0.290 201 S C -1.613 173.162 174.600 0.291 0.000 1.103 201 S CA -0.887 57.379 58.200 0.110 0.000 0.870 201 S CB 0.726 63.862 63.200 -0.107 0.000 1.077 201 S HN 1.495 nan 8.310 nan 0.000 0.448 202 F N 0.202 120.166 119.950 0.023 0.000 2.626 202 F HA 0.818 5.344 4.527 -0.002 0.000 0.311 202 F C 0.491 176.319 175.800 0.047 0.000 1.088 202 F CA -0.790 57.241 58.000 0.052 0.000 0.949 202 F CB 0.947 39.996 39.000 0.082 0.000 1.322 202 F HN 0.610 nan 8.300 nan 0.000 0.461 203 V N -1.760 118.211 119.914 0.096 0.000 3.644 203 V HA 0.441 4.560 4.120 -0.001 0.000 0.267 203 V C 0.114 176.204 176.094 -0.007 0.000 1.277 203 V CA 0.750 63.033 62.300 -0.029 0.000 1.096 203 V CB -0.318 31.513 31.823 0.013 0.000 0.828 203 V HN 0.871 nan 8.190 nan 0.000 0.446 204 K N -0.276 120.220 120.400 0.160 0.000 2.557 204 K HA 0.582 4.901 4.320 -0.001 0.000 0.261 204 K C -0.368 176.427 176.600 0.324 0.000 0.932 204 K CA 0.233 56.582 56.287 0.104 0.000 0.829 204 K CB 1.661 34.025 32.500 -0.227 0.000 1.358 204 K HN 0.968 nan 8.250 nan 0.000 0.430 205 G N 2.159 111.133 108.800 0.290 0.000 2.603 205 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.686 205 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.686 205 G C -1.229 173.924 174.900 0.422 0.000 1.286 205 G CA -0.683 44.606 45.100 0.316 0.000 0.871 205 G HN 0.518 nan 8.290 nan 0.000 0.568 206 I N 0.052 120.820 120.570 0.329 0.000 2.412 206 I HA 0.606 4.775 4.170 -0.001 0.000 0.296 206 I C -0.029 176.202 176.117 0.189 0.000 0.987 206 I CA -0.908 60.591 61.300 0.332 0.000 1.180 206 I CB 1.662 39.846 38.000 0.308 0.000 1.340 206 I HN 0.566 nan 8.210 nan 0.000 0.455 207 L N 7.510 128.817 121.223 0.140 0.000 2.329 207 L HA 0.646 4.985 4.340 -0.001 0.000 0.279 207 L C -0.592 176.390 176.870 0.187 0.000 1.014 207 L CA -0.090 54.749 54.840 -0.002 0.000 0.814 207 L CB 1.384 43.213 42.059 -0.383 0.000 1.257 207 L HN 0.427 nan 8.230 nan 0.000 0.424 211 R N 3.721 124.240 120.500 0.032 0.000 2.346 211 R HA 0.920 5.259 4.340 -0.001 0.000 0.311 211 R C -0.478 175.817 176.300 -0.010 0.000 0.983 211 R CA -0.600 55.505 56.100 0.009 0.000 0.880 211 R CB 2.025 32.354 30.300 0.049 0.000 1.100 211 R HN 0.823 nan 8.270 nan 0.000 0.453 212 S N 0.300 116.017 115.700 0.029 0.000 2.688 212 S HA 0.542 5.011 4.470 -0.001 0.000 0.275 212 S C -0.785 173.905 174.600 0.150 0.000 1.175 212 S CA -0.846 57.384 58.200 0.050 0.000 0.818 212 S CB 2.216 65.444 63.200 0.046 0.000 1.157 212 S HN 0.511 nan 8.310 nan 0.000 0.482 213 T N -1.099 113.542 114.554 0.144 0.000 2.864 213 T HA 0.487 4.836 4.350 -0.001 0.000 0.299 213 T C -0.684 174.119 174.700 0.172 0.000 1.166 213 T CA -0.441 61.774 62.100 0.191 0.000 1.007 213 T CB 1.615 70.521 68.868 0.063 0.000 1.219 213 T HN 0.447 nan 8.240 nan 0.000 0.506 214 D N 1.122 121.650 120.400 0.213 0.000 2.137 214 D HA 0.187 4.826 4.640 -0.001 0.000 0.202 214 D C 1.110 177.444 176.300 0.057 0.000 0.970 214 D CA 0.777 54.847 54.000 0.117 0.000 0.837 214 D CB -0.042 40.846 40.800 0.146 0.000 0.981 214 D HN 0.430 nan 8.370 nan 0.000 0.475 215 L N 0.000 121.257 121.223 0.057 0.000 2.949 215 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 215 L CA 0.000 54.860 54.840 0.034 0.000 0.813 215 L CB 0.000 42.072 42.059 0.022 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502