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 3nez_1_D DATA FIRST_RESID 5 DATA SEQUENCE MAIIKEFMRF KTHMEGSVNG HEFEIEGEGE GRPYEGTQTA KLKVTKGGPL DATA SEQUENCE PFAWDILSPQ FXXXSKAYVK HPADIPDYLK LSFPEGFKWE RVMNFEDGGV DATA SEQUENCE VTVTQDSSLQ DGEFIYKVKL HGTNFPSDGP VMQKKTMGWE ASSERMYPED DATA SEQUENCE GALKGEIKLR LKLKDGGHYD AEVKTTYKAK KPVQLPGAYN ANYKLDITSH DATA SEQUENCE NEDYTIVEQY ERCEGRHS 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.335 176.300 0.058 0.000 1.140 5 M CA 0.000 55.348 55.300 0.080 0.000 0.988 5 M CB 0.000 32.605 32.600 0.008 0.000 1.302 6 A N 1.427 124.274 122.820 0.044 0.000 1.898 6 A HA -0.023 4.298 4.320 0.001 0.000 0.216 6 A C 1.865 179.465 177.584 0.027 0.000 1.181 6 A CA 2.047 54.101 52.037 0.029 0.000 0.620 6 A CB -0.685 18.329 19.000 0.022 0.000 0.819 6 A HN 0.626 nan 8.150 nan 0.000 0.442 7 I N -3.987 116.604 120.570 0.036 0.000 3.035 7 I HA 0.343 4.513 4.170 0.001 0.000 0.271 7 I C 0.272 176.363 176.117 -0.043 0.000 1.190 7 I CA 0.264 61.565 61.300 0.001 0.000 1.472 7 I CB 0.153 38.166 38.000 0.022 0.000 1.116 7 I HN 0.007 nan 8.210 nan 0.000 0.443 8 I N 2.948 123.537 120.570 0.031 0.000 2.330 8 I HA 0.301 4.472 4.170 0.001 0.000 0.286 8 I C -0.168 176.050 176.117 0.169 0.000 1.025 8 I CA -0.387 60.918 61.300 0.009 0.000 1.197 8 I CB 0.937 38.963 38.000 0.044 0.000 1.358 8 I HN 0.105 nan 8.210 nan 0.000 0.467 9 K N 4.383 124.833 120.400 0.083 0.000 2.102 9 K HA 0.232 4.553 4.320 0.001 0.000 0.244 9 K C 0.807 177.579 176.600 0.287 0.000 1.021 9 K CA -0.539 55.846 56.287 0.163 0.000 0.913 9 K CB 1.018 33.575 32.500 0.095 0.000 1.062 9 K HN 0.455 nan 8.250 nan 0.000 0.485 10 E N 0.221 120.588 120.200 0.278 0.000 2.268 10 E HA -0.131 4.220 4.350 0.001 0.000 0.195 10 E C -0.258 176.547 176.600 0.341 0.000 0.995 10 E CA 0.865 57.468 56.400 0.340 0.000 0.836 10 E CB 0.054 29.874 29.700 0.200 0.000 0.763 10 E HN 0.274 nan 8.360 nan 0.000 0.491 11 F N 0.949 120.983 119.950 0.140 0.000 2.493 11 F HA 0.395 4.923 4.527 0.001 0.000 0.329 11 F C -0.867 174.993 175.800 0.100 0.000 1.126 11 F CA -0.875 57.206 58.000 0.135 0.000 0.937 11 F CB 1.024 40.084 39.000 0.101 0.000 1.146 11 F HN -0.301 nan 8.300 nan 0.000 0.442 12 M N 5.988 125.256 119.600 -0.554 0.000 2.446 12 M HA 0.444 4.925 4.480 0.001 0.000 0.294 12 M C -0.670 175.402 176.300 -0.380 0.000 1.158 12 M CA -0.522 54.526 55.300 -0.420 0.000 0.899 12 M CB 2.829 35.281 32.600 -0.247 0.000 1.687 12 M HN 0.624 nan 8.290 nan 0.000 0.455 13 R N 1.311 121.667 120.500 -0.240 0.000 2.596 13 R HA 0.839 5.180 4.340 0.001 0.000 0.267 13 R C -0.882 175.505 176.300 0.145 0.000 1.026 13 R CA -0.379 55.667 56.100 -0.089 0.000 1.087 13 R CB 1.400 31.663 30.300 -0.063 0.000 1.132 13 R HN 0.618 nan 8.270 nan 0.000 0.531 14 F N -1.832 118.138 119.950 0.033 0.000 2.629 14 F HA 0.635 5.163 4.527 0.001 0.000 0.316 14 F C -1.262 174.521 175.800 -0.029 0.000 1.081 14 F CA -1.285 56.706 58.000 -0.015 0.000 0.954 14 F CB 1.467 40.457 39.000 -0.018 0.000 1.337 14 F HN 0.141 nan 8.300 nan 0.000 0.474 15 K N 0.825 121.355 120.400 0.217 0.000 2.371 15 K HA 0.660 4.981 4.320 0.001 0.000 0.251 15 K C -1.324 175.458 176.600 0.303 0.000 0.934 15 K CA -0.996 55.386 56.287 0.158 0.000 0.798 15 K CB 2.325 34.886 32.500 0.102 0.000 1.204 15 K HN 0.871 nan 8.250 nan 0.000 0.427 16 T N 1.032 115.736 114.554 0.250 0.000 2.903 16 T HA 0.395 4.746 4.350 0.001 0.000 0.299 16 T C -1.741 172.963 174.700 0.005 0.000 1.093 16 T CA -0.674 61.627 62.100 0.336 0.000 1.002 16 T CB 0.860 70.116 68.868 0.647 0.000 1.127 16 T HN 0.525 nan 8.240 nan 0.000 0.488 17 H N 2.855 122.110 119.070 0.308 0.000 2.771 17 H HA 0.462 5.019 4.556 0.001 0.000 0.361 17 H C -0.892 174.584 175.328 0.246 0.000 1.108 17 H CA -0.637 55.560 56.048 0.249 0.000 1.201 17 H CB 2.081 31.938 29.762 0.158 0.000 1.681 17 H HN 0.561 nan 8.280 nan 0.000 0.534 18 M N 2.528 122.355 119.600 0.379 0.000 2.393 18 M HA 0.349 4.830 4.480 0.001 0.000 0.316 18 M C -1.303 175.078 176.300 0.135 0.000 1.087 18 M CA -0.479 54.972 55.300 0.251 0.000 0.937 18 M CB 2.037 34.853 32.600 0.360 0.000 1.668 18 M HN 0.568 nan 8.290 nan 0.000 0.438 19 E N 2.597 122.788 120.200 -0.014 0.000 2.199 19 E HA 0.701 5.051 4.350 0.001 0.000 0.265 19 E C -0.787 175.639 176.600 -0.290 0.000 0.882 19 E CA -0.705 55.611 56.400 -0.140 0.000 0.759 19 E CB 2.342 31.994 29.700 -0.080 0.000 1.148 19 E HN 0.879 nan 8.360 nan 0.000 0.412 20 G N 0.669 109.078 108.800 -0.653 0.000 2.690 20 G HA2 0.517 4.477 3.960 0.001 0.000 0.293 20 G HA3 0.517 4.477 3.960 0.001 0.000 0.293 20 G C -1.393 173.112 174.900 -0.658 0.000 1.399 20 G CA -0.561 44.082 45.100 -0.761 0.000 0.890 20 G HN 0.310 nan 8.290 nan 0.000 0.485 21 S N -0.627 115.001 115.700 -0.119 0.000 2.575 21 S HA 0.678 5.148 4.470 0.001 0.000 0.278 21 S C -1.357 173.357 174.600 0.191 0.000 1.139 21 S CA -0.537 57.722 58.200 0.098 0.000 0.954 21 S CB 1.831 65.035 63.200 0.006 0.000 1.054 21 S HN 0.933 nan 8.310 nan 0.000 0.483 22 V N 4.955 125.006 119.914 0.228 0.000 2.482 22 V HA 0.501 4.622 4.120 0.001 0.000 0.295 22 V C -0.182 175.935 176.094 0.038 0.000 1.026 22 V CA -0.777 61.496 62.300 -0.046 0.000 0.856 22 V CB 1.122 32.462 31.823 -0.805 0.000 1.001 22 V HN 1.067 nan 8.190 nan 0.000 0.424 23 N N 3.877 122.621 118.700 0.073 0.000 2.721 23 N HA -0.208 4.533 4.740 0.001 0.000 0.249 23 N C 1.173 176.751 175.510 0.113 0.000 1.072 23 N CA 1.887 54.997 53.050 0.100 0.000 0.710 23 N CB -0.999 37.551 38.487 0.105 0.000 0.993 23 N HN 1.530 nan 8.380 nan 0.000 0.547 24 G N -1.542 107.317 108.800 0.098 0.000 2.184 24 G HA2 -0.382 3.579 3.960 0.001 0.000 0.264 24 G HA3 -0.382 3.579 3.960 0.001 0.000 0.264 24 G C -0.096 174.889 174.900 0.142 0.000 0.975 24 G CA 0.655 45.809 45.100 0.089 0.000 0.642 24 G HN 0.864 nan 8.290 nan 0.000 0.536 25 H N 1.595 120.760 119.070 0.158 0.000 2.782 25 H HA 0.576 5.133 4.556 0.001 0.000 0.285 25 H C 0.459 175.996 175.328 0.347 0.000 1.093 25 H CA -0.197 55.995 56.048 0.241 0.000 1.410 25 H CB 0.374 30.324 29.762 0.313 0.000 1.439 25 H HN 0.478 nan 8.280 nan 0.000 0.469 26 E N 4.874 125.038 120.200 -0.060 0.000 2.343 26 E HA 0.325 4.675 4.350 0.001 0.000 0.269 26 E C -0.842 175.864 176.600 0.177 0.000 1.047 26 E CA -0.431 55.986 56.400 0.028 0.000 0.874 26 E CB 1.223 30.889 29.700 -0.057 0.000 1.033 26 E HN 0.540 nan 8.360 nan 0.000 0.409 27 F N -1.358 118.662 119.950 0.116 0.000 2.773 27 F HA 0.552 5.080 4.527 0.001 0.000 0.314 27 F C -1.196 174.707 175.800 0.171 0.000 1.160 27 F CA -1.094 57.010 58.000 0.173 0.000 0.920 27 F CB 1.406 40.589 39.000 0.305 0.000 1.323 27 F HN 0.212 nan 8.300 nan 0.000 0.457 28 E N 1.448 121.837 120.200 0.315 0.000 2.331 28 E HA 0.688 5.039 4.350 0.001 0.000 0.275 28 E C -1.619 175.217 176.600 0.392 0.000 0.895 28 E CA -0.815 55.732 56.400 0.245 0.000 0.753 28 E CB 3.437 33.235 29.700 0.163 0.000 1.216 28 E HN 0.614 nan 8.360 nan 0.000 0.434 29 I N 2.082 122.893 120.570 0.402 0.000 2.533 29 I HA 0.215 4.386 4.170 0.001 0.000 0.290 29 I C -0.509 175.777 176.117 0.281 0.000 1.056 29 I CA -0.651 60.884 61.300 0.391 0.000 1.057 29 I CB 2.056 40.381 38.000 0.542 0.000 1.240 29 I HN 0.518 nan 8.210 nan 0.000 0.423 30 E N 5.021 125.310 120.200 0.149 0.000 2.227 30 E HA 0.859 5.210 4.350 0.001 0.000 0.268 30 E C -0.810 175.739 176.600 -0.084 0.000 0.907 30 E CA -0.828 55.532 56.400 -0.066 0.000 0.786 30 E CB 2.686 32.377 29.700 -0.016 0.000 1.191 30 E HN 0.675 nan 8.360 nan 0.000 0.411 31 G N 1.381 110.088 108.800 -0.154 0.000 2.684 31 G HA2 0.494 4.455 3.960 0.001 0.000 0.290 31 G HA3 0.494 4.455 3.960 0.001 0.000 0.290 31 G C -1.487 173.355 174.900 -0.097 0.000 1.425 31 G CA -0.789 44.254 45.100 -0.096 0.000 0.822 31 G HN 0.556 nan 8.290 nan 0.000 0.482 32 E N -1.100 119.003 120.200 -0.161 0.000 2.340 32 E HA 0.641 4.992 4.350 0.001 0.000 0.273 32 E C -0.346 175.915 176.600 -0.566 0.000 0.891 32 E CA -0.971 55.248 56.400 -0.303 0.000 0.757 32 E CB 2.739 32.328 29.700 -0.186 0.000 1.231 32 E HN 0.828 nan 8.360 nan 0.000 0.439 33 G N 1.105 109.218 108.800 -1.145 0.000 2.788 33 G HA2 0.656 4.616 3.960 0.001 0.000 0.293 33 G HA3 0.656 4.616 3.960 0.001 0.000 0.293 33 G C -1.408 173.051 174.900 -0.735 0.000 1.392 33 G CA -0.534 43.872 45.100 -1.157 0.000 0.810 33 G HN 0.502 nan 8.290 nan 0.000 0.508 34 E N -1.407 118.585 120.200 -0.346 0.000 2.409 34 E HA 0.648 4.998 4.350 0.001 0.000 0.280 34 E C -0.500 176.078 176.600 -0.037 0.000 1.079 34 E CA -0.266 56.045 56.400 -0.147 0.000 0.840 34 E CB 1.275 30.921 29.700 -0.091 0.000 1.309 34 E HN 1.877 nan 8.360 nan 0.000 0.447 35 G N 0.405 109.201 108.800 -0.007 0.000 2.427 35 G HA2 0.444 4.405 3.960 0.001 0.000 0.306 35 G HA3 0.444 4.405 3.960 0.001 0.000 0.306 35 G C -1.490 173.594 174.900 0.307 0.000 1.280 35 G CA -0.956 44.263 45.100 0.199 0.000 0.837 35 G HN 0.352 nan 8.290 nan 0.000 0.482 36 R N 0.859 121.591 120.500 0.386 0.000 2.352 36 R HA 0.303 4.644 4.340 0.001 0.000 0.304 36 R C -2.153 174.304 176.300 0.261 0.000 1.104 36 R CA -1.533 54.758 56.100 0.318 0.000 0.991 36 R CB 2.457 32.939 30.300 0.304 0.000 1.140 36 R HN 0.163 nan 8.270 nan 0.000 0.540 37 P HA -0.145 nan 4.420 nan 0.000 0.218 37 P C 0.424 177.579 177.300 -0.242 0.000 1.148 37 P CA 1.382 64.324 63.100 -0.263 0.000 0.822 37 P CB 0.137 31.463 31.700 -0.622 0.000 0.784 38 Y N -0.953 119.388 120.300 0.068 0.000 2.517 38 Y HA 0.060 4.611 4.550 0.001 0.000 0.281 38 Y C 2.002 177.947 175.900 0.075 0.000 1.125 38 Y CA 0.624 58.763 58.100 0.066 0.000 1.283 38 Y CB -0.449 38.043 38.460 0.054 0.000 1.042 38 Y HN 0.044 nan 8.280 nan 0.000 0.547 39 E N -0.843 119.480 120.200 0.205 0.000 2.452 39 E HA 0.172 4.523 4.350 0.001 0.000 0.197 39 E C 1.394 178.060 176.600 0.109 0.000 1.022 39 E CA 0.477 56.971 56.400 0.156 0.000 0.890 39 E CB 0.347 30.149 29.700 0.170 0.000 0.918 39 E HN 0.412 nan 8.360 nan 0.000 0.496 40 G N 2.201 111.063 108.800 0.104 0.000 2.142 40 G HA2 -0.253 3.708 3.960 0.001 0.000 0.225 40 G HA3 -0.253 3.708 3.960 0.001 0.000 0.225 40 G C 0.235 175.155 174.900 0.034 0.000 1.015 40 G CA 0.462 45.591 45.100 0.049 0.000 0.716 40 G HN 0.297 nan 8.290 nan 0.000 0.508 41 T N -2.268 112.346 114.554 0.100 0.000 2.841 41 T HA 0.787 5.137 4.350 0.001 0.000 0.283 41 T C -0.621 174.095 174.700 0.027 0.000 1.000 41 T CA 0.137 62.251 62.100 0.023 0.000 0.977 41 T CB 2.433 71.401 68.868 0.167 0.000 0.979 41 T HN 1.331 nan 8.240 nan 0.000 0.446 42 Q N 0.353 120.057 119.800 -0.160 0.000 2.522 42 Q HA 0.656 4.997 4.340 0.001 0.000 0.285 42 Q C -1.486 174.511 176.000 -0.005 0.000 0.982 42 Q CA -1.082 54.656 55.803 -0.109 0.000 0.805 42 Q CB 1.869 30.376 28.738 -0.385 0.000 1.457 42 Q HN 0.696 nan 8.270 nan 0.000 0.394 43 T N -0.388 114.232 114.554 0.111 0.000 2.893 43 T HA 0.882 5.233 4.350 0.001 0.000 0.291 43 T C -1.477 173.281 174.700 0.096 0.000 1.028 43 T CA 0.015 62.220 62.100 0.175 0.000 0.995 43 T CB 1.727 70.718 68.868 0.205 0.000 1.051 43 T HN 0.896 nan 8.240 nan 0.000 0.470 44 A N 3.111 126.005 122.820 0.125 0.000 2.498 44 A HA 0.799 5.120 4.320 0.001 0.000 0.298 44 A C -1.005 176.587 177.584 0.012 0.000 1.075 44 A CA -0.916 51.149 52.037 0.047 0.000 0.714 44 A CB 1.706 20.864 19.000 0.263 0.000 1.299 44 A HN 0.871 nan 8.150 nan 0.000 0.407 45 K N 2.258 122.619 120.400 -0.065 0.000 2.413 45 K HA 0.594 4.915 4.320 0.001 0.000 0.257 45 K C -1.590 174.955 176.600 -0.092 0.000 0.946 45 K CA -0.570 55.674 56.287 -0.072 0.000 0.823 45 K CB 0.779 33.234 32.500 -0.075 0.000 1.109 45 K HN 0.518 nan 8.250 nan 0.000 0.427 46 L N 3.468 124.628 121.223 -0.104 0.000 2.342 46 L HA 0.560 4.901 4.340 0.001 0.000 0.271 46 L C -0.505 176.328 176.870 -0.062 0.000 1.008 46 L CA -0.704 54.079 54.840 -0.096 0.000 0.818 46 L CB 1.463 43.477 42.059 -0.074 0.000 1.296 46 L HN 0.697 nan 8.230 nan 0.000 0.427 47 K N 1.458 121.867 120.400 0.015 0.000 2.482 47 K HA 0.529 4.850 4.320 0.001 0.000 0.251 47 K C -1.125 175.559 176.600 0.140 0.000 0.936 47 K CA -0.753 55.559 56.287 0.041 0.000 0.791 47 K CB 2.941 35.453 32.500 0.020 0.000 1.213 47 K HN 0.191 nan 8.250 nan 0.000 0.428 48 V N 3.010 123.020 119.914 0.161 0.000 2.427 48 V HA 0.013 4.133 4.120 0.001 0.000 0.268 48 V C 1.249 177.449 176.094 0.178 0.000 1.046 48 V CA 0.296 62.733 62.300 0.229 0.000 0.970 48 V CB 0.695 32.646 31.823 0.214 0.000 1.001 48 V HN 1.039 nan 8.190 nan 0.000 0.476 49 T N 1.633 116.309 114.554 0.202 0.000 3.015 49 T HA 0.296 4.647 4.350 0.001 0.000 0.250 49 T C 0.471 175.263 174.700 0.153 0.000 1.057 49 T CA 0.016 62.211 62.100 0.159 0.000 1.066 49 T CB 0.319 69.284 68.868 0.161 0.000 0.959 49 T HN 0.521 nan 8.240 nan 0.000 0.488 50 K N 0.046 120.560 120.400 0.191 0.000 2.502 50 K HA 0.552 4.873 4.320 0.001 0.000 0.257 50 K C 0.346 177.082 176.600 0.227 0.000 0.938 50 K CA -0.607 55.779 56.287 0.166 0.000 0.819 50 K CB 2.002 34.579 32.500 0.129 0.000 1.333 50 K HN 0.097 nan 8.250 nan 0.000 0.434 51 G N 0.879 109.792 108.800 0.188 0.000 2.155 51 G HA2 -0.254 3.706 3.960 0.001 0.000 0.257 51 G HA3 -0.254 3.706 3.960 0.001 0.000 0.257 51 G C 0.381 175.488 174.900 0.345 0.000 0.983 51 G CA 0.122 45.372 45.100 0.251 0.000 0.676 51 G HN 0.831 nan 8.290 nan 0.000 0.528 52 G N 0.256 109.185 108.800 0.216 0.000 2.503 52 G HA2 0.630 4.590 3.960 0.001 0.000 0.257 52 G HA3 0.630 4.590 3.960 0.001 0.000 0.257 52 G C -1.165 173.797 174.900 0.103 0.000 1.214 52 G CA -0.313 44.870 45.100 0.137 0.000 0.839 52 G HN 0.342 nan 8.290 nan 0.000 0.559 53 P HA 0.265 nan 4.420 nan 0.000 0.279 53 P C -0.242 176.978 177.300 -0.134 0.000 1.239 53 P CA -0.416 62.670 63.100 -0.022 0.000 0.789 53 P CB 1.349 33.032 31.700 -0.030 0.000 0.933 54 L N 4.657 125.715 121.223 -0.275 0.000 2.367 54 L HA 0.195 4.536 4.340 0.001 0.000 0.275 54 L C -1.150 175.304 176.870 -0.694 0.000 1.129 54 L CA -1.466 52.975 54.840 -0.664 0.000 0.839 54 L CB 0.496 41.934 42.059 -1.036 0.000 1.133 54 L HN 0.296 nan 8.230 nan 0.000 0.453 55 P HA 0.096 nan 4.420 nan 0.000 0.249 55 P C -0.840 176.318 177.300 -0.238 0.000 1.544 55 P CA 0.176 63.051 63.100 -0.376 0.000 0.932 55 P CB -0.254 31.284 31.700 -0.270 0.000 1.524 56 F N -2.838 116.936 119.950 -0.293 0.000 2.685 56 F HA 0.765 5.293 4.527 0.001 0.000 0.315 56 F C -0.908 174.700 175.800 -0.319 0.000 1.126 56 F CA -2.305 55.505 58.000 -0.317 0.000 0.950 56 F CB 0.400 39.180 39.000 -0.367 0.000 1.360 56 F HN -0.192 nan 8.300 nan 0.000 0.469 57 A N 2.806 125.573 122.820 -0.089 0.000 2.522 57 A HA 0.044 4.365 4.320 0.001 0.000 0.256 57 A C 0.886 178.424 177.584 -0.078 0.000 1.086 57 A CA -0.157 51.768 52.037 -0.187 0.000 0.763 57 A CB -0.490 18.381 19.000 -0.214 0.000 1.024 57 A HN 1.052 nan 8.150 nan 0.000 0.502 58 W N 2.757 123.833 121.300 -0.373 0.000 2.305 58 W HA -0.235 4.425 4.660 0.001 0.000 0.308 58 W C 0.503 177.043 176.519 0.036 0.000 1.226 58 W CA 2.323 59.562 57.345 -0.177 0.000 1.253 58 W CB -0.099 29.232 29.460 -0.216 0.000 1.146 58 W HN 0.841 nan 8.180 nan 0.000 0.507 59 D N 0.793 121.223 120.400 0.051 0.000 2.228 59 D HA -0.225 4.416 4.640 0.001 0.000 0.203 59 D C 1.947 178.412 176.300 0.275 0.000 0.988 59 D CA 2.059 56.121 54.000 0.103 0.000 0.864 59 D CB -0.657 40.014 40.800 -0.216 0.000 0.928 59 D HN 0.519 nan 8.370 nan 0.000 0.469 60 I N -2.355 118.304 120.570 0.149 0.000 2.676 60 I HA -0.112 4.059 4.170 0.001 0.000 0.259 60 I C 1.896 178.105 176.117 0.153 0.000 1.194 60 I CA 0.806 62.274 61.300 0.280 0.000 1.473 60 I CB -0.283 37.746 38.000 0.048 0.000 1.096 60 I HN -0.100 nan 8.210 nan 0.000 0.443 61 L N 1.326 122.503 121.223 -0.077 0.000 2.270 61 L HA -0.010 4.330 4.340 0.001 0.000 0.210 61 L C 2.907 179.689 176.870 -0.148 0.000 1.104 61 L CA 1.014 55.719 54.840 -0.226 0.000 0.804 61 L CB -0.594 41.150 42.059 -0.525 0.000 0.937 61 L HN 0.410 nan 8.230 nan 0.000 0.450 62 S N 0.515 116.226 115.700 0.019 0.000 2.382 62 S HA -0.064 4.407 4.470 0.001 0.000 0.228 62 S C -0.600 174.144 174.600 0.239 0.000 1.027 62 S CA 0.758 59.166 58.200 0.347 0.000 0.991 62 S CB -1.771 61.759 63.200 0.549 0.000 0.823 62 S HN 0.247 nan 8.310 nan 0.000 0.469 63 P HA 0.068 nan 4.420 nan 0.000 0.234 63 P C 0.946 178.166 177.300 -0.133 0.000 1.167 63 P CA 0.713 63.729 63.100 -0.139 0.000 0.763 63 P CB -0.094 31.384 31.700 -0.370 0.000 0.835 64 Q N -1.559 118.161 119.800 -0.134 0.000 2.408 64 Q HA 0.165 4.506 4.340 0.001 0.000 0.205 64 Q C 0.651 176.507 176.000 -0.240 0.000 0.919 64 Q CA 0.429 56.151 55.803 -0.135 0.000 0.932 64 Q CB -0.240 28.318 28.738 -0.300 0.000 1.058 64 Q HN 0.341 nan 8.270 nan 0.000 0.517 70 K N 1.100 121.549 120.400 0.081 0.000 2.459 70 K HA 0.224 4.545 4.320 0.001 0.000 0.193 70 K C 1.877 178.465 176.600 -0.021 0.000 1.030 70 K CA 0.803 57.078 56.287 -0.019 0.000 1.026 70 K CB -0.056 32.286 32.500 -0.263 0.000 0.809 70 K HN 0.619 nan 8.250 nan 0.000 0.504 71 A N 0.257 123.085 122.820 0.013 0.000 2.121 71 A HA -0.118 4.203 4.320 0.001 0.000 0.218 71 A C 0.494 177.913 177.584 -0.275 0.000 1.154 71 A CA 0.844 52.752 52.037 -0.216 0.000 0.679 71 A CB -0.353 18.175 19.000 -0.787 0.000 0.795 71 A HN 0.218 nan 8.150 nan 0.000 0.458 72 Y N -0.207 120.023 120.300 -0.115 0.000 2.813 72 Y HA 0.452 5.003 4.550 0.001 0.000 0.378 72 Y C -0.303 175.548 175.900 -0.081 0.000 1.023 72 Y CA -0.602 57.453 58.100 -0.075 0.000 1.567 72 Y CB 0.223 38.671 38.460 -0.020 0.000 1.492 72 Y HN -0.052 nan 8.280 nan 0.000 0.533 73 V N 1.253 121.185 119.914 0.031 0.000 2.448 73 V HA 0.262 4.383 4.120 0.001 0.000 0.295 73 V C -0.082 176.034 176.094 0.037 0.000 1.025 73 V CA -1.616 60.667 62.300 -0.028 0.000 0.859 73 V CB 1.984 33.779 31.823 -0.047 0.000 0.988 73 V HN 0.279 nan 8.190 nan 0.000 0.431 74 K N 3.623 123.996 120.400 -0.046 0.000 2.349 74 K HA 0.332 4.653 4.320 0.001 0.000 0.288 74 K C -0.906 175.641 176.600 -0.089 0.000 1.058 74 K CA -0.166 56.127 56.287 0.010 0.000 0.953 74 K CB 0.245 32.746 32.500 0.002 0.000 0.997 74 K HN 0.791 nan 8.250 nan 0.000 0.477 75 H N 3.566 122.611 119.070 -0.041 0.000 2.524 75 H HA 0.365 4.922 4.556 0.001 0.000 0.353 75 H C -2.128 173.162 175.328 -0.063 0.000 1.136 75 H CA -1.610 54.379 56.048 -0.099 0.000 1.193 75 H CB 1.440 31.122 29.762 -0.133 0.000 1.558 75 H HN 0.602 nan 8.280 nan 0.000 0.515 76 P HA 0.159 nan 4.420 nan 0.000 0.274 76 P C 0.274 177.594 177.300 0.032 0.000 1.246 76 P CA -0.466 62.643 63.100 0.016 0.000 0.795 76 P CB 0.833 32.531 31.700 -0.002 0.000 1.006 77 A N 1.408 124.251 122.820 0.038 0.000 1.978 77 A HA -0.183 4.137 4.320 0.001 0.000 0.220 77 A C 1.402 179.001 177.584 0.024 0.000 1.170 77 A CA 1.976 54.032 52.037 0.032 0.000 0.636 77 A CB -1.248 17.768 19.000 0.027 0.000 0.810 77 A HN 0.685 nan 8.150 nan 0.000 0.448 78 D N -0.850 119.575 120.400 0.042 0.000 2.328 78 D HA 0.103 4.744 4.640 0.001 0.000 0.226 78 D C 0.225 176.545 176.300 0.033 0.000 1.066 78 D CA 0.023 54.057 54.000 0.056 0.000 0.861 78 D CB -0.337 40.522 40.800 0.099 0.000 0.912 78 D HN 0.435 nan 8.370 nan 0.000 0.521 79 I N 1.387 121.927 120.570 -0.049 0.000 2.371 79 I HA 0.243 4.413 4.170 0.001 0.000 0.282 79 I C -2.396 173.635 176.117 -0.144 0.000 1.031 79 I CA -2.321 58.879 61.300 -0.168 0.000 1.180 79 I CB 1.588 39.346 38.000 -0.403 0.000 1.336 79 I HN -0.400 nan 8.210 nan 0.000 0.467 80 P HA -0.093 nan 4.420 nan 0.000 0.260 80 P C -0.380 176.791 177.300 -0.215 0.000 1.172 80 P CA 0.177 63.215 63.100 -0.104 0.000 0.760 80 P CB 0.419 32.095 31.700 -0.040 0.000 0.773 81 D N 2.803 123.029 120.400 -0.290 0.000 2.631 81 D HA -0.002 4.639 4.640 0.001 0.000 0.227 81 D C 0.932 177.087 176.300 -0.241 0.000 1.146 81 D CA -0.435 53.241 54.000 -0.540 0.000 1.009 81 D CB -0.443 40.030 40.800 -0.544 0.000 1.057 81 D HN 0.313 nan 8.370 nan 0.000 0.509 82 Y N 2.488 122.620 120.300 -0.280 0.000 2.114 82 Y HA -0.264 4.287 4.550 0.002 0.000 0.282 82 Y C 1.617 177.379 175.900 -0.229 0.000 1.165 82 Y CA 1.819 59.803 58.100 -0.193 0.000 1.148 82 Y CB -0.078 38.288 38.460 -0.157 0.000 0.972 82 Y HN 0.326 nan 8.280 nan 0.000 0.504 83 L N -0.184 120.851 121.223 -0.314 0.000 2.093 83 L HA -0.183 4.158 4.340 0.001 0.000 0.208 83 L C 2.473 179.226 176.870 -0.194 0.000 1.085 83 L CA 1.415 55.928 54.840 -0.546 0.000 0.755 83 L CB -0.532 41.020 42.059 -0.845 0.000 0.904 83 L HN 0.129 nan 8.230 nan 0.000 0.435 84 K N 0.336 120.687 120.400 -0.080 0.000 2.097 84 K HA -0.096 4.225 4.320 0.001 0.000 0.205 84 K C 2.027 178.726 176.600 0.165 0.000 1.050 84 K CA 1.063 57.428 56.287 0.130 0.000 0.938 84 K CB -0.116 32.367 32.500 -0.028 0.000 0.718 84 K HN 0.277 nan 8.250 nan 0.000 0.442 85 L N 1.296 122.509 121.223 -0.018 0.000 2.456 85 L HA -0.118 4.223 4.340 0.001 0.000 0.224 85 L C 2.387 179.205 176.870 -0.087 0.000 1.148 85 L CA 0.786 55.610 54.840 -0.026 0.000 0.825 85 L CB -0.466 41.557 42.059 -0.059 0.000 0.937 85 L HN 0.251 nan 8.230 nan 0.000 0.450 86 S N -0.533 115.032 115.700 -0.225 0.000 2.453 86 S HA -0.059 4.412 4.470 0.001 0.000 0.231 86 S C 0.702 175.120 174.600 -0.305 0.000 1.005 86 S CA 0.017 58.013 58.200 -0.341 0.000 0.949 86 S CB -0.453 62.451 63.200 -0.493 0.000 0.774 86 S HN 0.151 nan 8.310 nan 0.000 0.510 87 F N 2.703 122.697 119.950 0.073 0.000 2.410 87 F HA 0.356 4.884 4.527 0.001 0.000 0.334 87 F C -0.914 174.921 175.800 0.058 0.000 1.134 87 F CA -2.119 55.944 58.000 0.105 0.000 1.227 87 F CB 0.583 39.689 39.000 0.178 0.000 1.194 87 F HN -0.031 nan 8.300 nan 0.000 0.571 88 P HA -0.054 nan 4.420 nan 0.000 0.231 88 P C 0.604 178.066 177.300 0.270 0.000 1.168 88 P CA 1.074 64.357 63.100 0.305 0.000 0.779 88 P CB 0.239 32.035 31.700 0.161 0.000 0.844 89 E N 0.215 120.472 120.200 0.094 0.000 2.047 89 E HA 0.157 4.508 4.350 0.001 0.000 0.191 89 E C 1.463 178.035 176.600 -0.048 0.000 0.987 89 E CA 1.408 57.824 56.400 0.027 0.000 0.799 89 E CB -0.691 29.000 29.700 -0.014 0.000 0.752 89 E HN 0.311 nan 8.360 nan 0.000 0.449 90 G N -0.499 108.119 108.800 -0.302 0.000 2.451 90 G HA2 -0.008 3.953 3.960 0.001 0.000 0.208 90 G HA3 -0.008 3.953 3.960 0.001 0.000 0.208 90 G C -0.807 173.909 174.900 -0.307 0.000 1.248 90 G CA -0.507 44.196 45.100 -0.662 0.000 0.989 90 G HN 0.419 nan 8.290 nan 0.000 0.559 91 F N -1.485 118.282 119.950 -0.305 0.000 2.713 91 F HA 0.897 5.425 4.527 0.001 0.000 0.311 91 F C -0.816 174.979 175.800 -0.008 0.000 1.141 91 F CA -1.356 56.555 58.000 -0.148 0.000 0.939 91 F CB 1.340 40.244 39.000 -0.160 0.000 1.325 91 F HN 0.625 nan 8.300 nan 0.000 0.453 92 K N 1.793 122.328 120.400 0.225 0.000 2.385 92 K HA 0.524 4.845 4.320 0.001 0.000 0.248 92 K C -1.697 175.104 176.600 0.336 0.000 0.955 92 K CA -0.768 55.570 56.287 0.085 0.000 0.816 92 K CB 2.724 35.224 32.500 -0.000 0.000 1.250 92 K HN 0.832 nan 8.250 nan 0.000 0.434 93 W N 0.891 122.222 121.300 0.052 0.000 3.083 93 W HA 0.593 5.253 4.660 0.001 0.000 0.333 93 W C -1.341 175.089 176.519 -0.148 0.000 1.217 93 W CA -0.781 56.531 57.345 -0.055 0.000 1.170 93 W CB 1.029 30.447 29.460 -0.070 0.000 1.437 93 W HN 0.431 nan 8.180 nan 0.000 0.557 94 E N 1.712 122.001 120.200 0.147 0.000 2.292 94 E HA 0.536 4.886 4.350 0.001 0.000 0.272 94 E C -1.205 175.426 176.600 0.052 0.000 0.881 94 E CA -0.834 55.585 56.400 0.033 0.000 0.754 94 E CB 3.225 32.894 29.700 -0.051 0.000 1.201 94 E HN 0.437 nan 8.360 nan 0.000 0.425 95 R N 1.709 122.254 120.500 0.075 0.000 2.686 95 R HA 0.750 5.090 4.340 0.001 0.000 0.283 95 R C -1.742 174.546 176.300 -0.019 0.000 0.978 95 R CA -0.900 55.211 56.100 0.019 0.000 0.897 95 R CB 1.857 32.235 30.300 0.130 0.000 1.192 95 R HN 0.410 nan 8.270 nan 0.000 0.457 96 V N 5.806 125.684 119.914 -0.060 0.000 2.604 96 V HA 0.549 4.670 4.120 0.001 0.000 0.305 96 V C -0.929 175.110 176.094 -0.092 0.000 1.043 96 V CA -0.720 61.549 62.300 -0.052 0.000 0.888 96 V CB 1.906 33.698 31.823 -0.052 0.000 0.995 96 V HN 0.831 nan 8.190 nan 0.000 0.429 97 M N 6.661 126.218 119.600 -0.072 0.000 2.125 97 M HA 0.555 5.036 4.480 0.001 0.000 0.321 97 M C -0.854 175.340 176.300 -0.177 0.000 0.983 97 M CA -0.417 54.766 55.300 -0.194 0.000 0.934 97 M CB 1.495 33.973 32.600 -0.204 0.000 1.542 97 M HN 0.485 nan 8.290 nan 0.000 0.424 98 N N 3.475 122.023 118.700 -0.254 0.000 2.485 98 N HA 0.422 5.163 4.740 0.001 0.000 0.243 98 N C -1.292 174.071 175.510 -0.245 0.000 0.987 98 N CA -0.047 52.909 53.050 -0.157 0.000 0.940 98 N CB 0.803 39.221 38.487 -0.114 0.000 1.122 98 N HN 0.428 nan 8.380 nan 0.000 0.509 99 F N 0.811 120.701 119.950 -0.100 0.000 2.370 99 F HA 0.118 4.646 4.527 0.001 0.000 0.324 99 F C 2.148 177.857 175.800 -0.151 0.000 1.116 99 F CA -0.642 57.270 58.000 -0.147 0.000 1.123 99 F CB 1.082 40.069 39.000 -0.021 0.000 1.238 99 F HN 0.469 nan 8.300 nan 0.000 0.536 100 E N -0.212 119.949 120.200 -0.064 0.000 2.265 100 E HA -0.199 4.152 4.350 0.001 0.000 0.196 100 E C 0.306 176.960 176.600 0.090 0.000 0.996 100 E CA 1.437 57.834 56.400 -0.006 0.000 0.832 100 E CB -0.402 29.282 29.700 -0.026 0.000 0.756 100 E HN 0.664 nan 8.360 nan 0.000 0.491 101 D N -0.499 120.020 120.400 0.199 0.000 2.427 101 D HA 0.161 4.802 4.640 0.001 0.000 0.224 101 D C 1.184 177.538 176.300 0.091 0.000 1.157 101 D CA 0.150 54.257 54.000 0.178 0.000 0.828 101 D CB 0.439 41.400 40.800 0.269 0.000 0.974 101 D HN 0.305 nan 8.370 nan 0.000 0.498 102 G N -0.556 108.271 108.800 0.045 0.000 2.199 102 G HA2 -0.199 3.761 3.960 0.001 0.000 0.254 102 G HA3 -0.199 3.761 3.960 0.001 0.000 0.254 102 G C 0.741 175.551 174.900 -0.150 0.000 0.982 102 G CA -0.076 45.005 45.100 -0.032 0.000 0.632 102 G HN 0.804 nan 8.290 nan 0.000 0.529 103 G N -0.669 107.962 108.800 -0.282 0.000 2.414 103 G HA2 0.533 4.494 3.960 0.001 0.000 0.236 103 G HA3 0.533 4.494 3.960 0.001 0.000 0.236 103 G C -0.171 174.430 174.900 -0.499 0.000 1.293 103 G CA 0.655 45.147 45.100 -1.013 0.000 0.869 103 G HN 1.138 nan 8.290 nan 0.000 0.556 104 V N 2.167 121.782 119.914 -0.499 0.000 2.638 104 V HA 0.439 4.560 4.120 0.001 0.000 0.306 104 V C -0.256 175.886 176.094 0.080 0.000 1.052 104 V CA -0.711 61.550 62.300 -0.064 0.000 0.885 104 V CB 1.992 33.781 31.823 -0.057 0.000 0.999 104 V HN 0.577 nan 8.190 nan 0.000 0.424 105 V N 3.642 123.706 119.914 0.251 0.000 2.495 105 V HA 0.697 4.817 4.120 0.001 0.000 0.298 105 V C 0.189 176.356 176.094 0.123 0.000 1.031 105 V CA -0.352 62.097 62.300 0.247 0.000 0.871 105 V CB 2.275 34.323 31.823 0.375 0.000 0.988 105 V HN 1.052 nan 8.190 nan 0.000 0.432 106 T N 1.881 116.483 114.554 0.082 0.000 2.885 106 T HA 0.875 5.226 4.350 0.001 0.000 0.285 106 T C -0.851 173.814 174.700 -0.058 0.000 1.019 106 T CA -0.748 61.353 62.100 0.003 0.000 1.010 106 T CB 1.897 70.746 68.868 -0.031 0.000 1.022 106 T HN 0.371 nan 8.240 nan 0.000 0.466 107 V N 1.988 121.858 119.914 -0.073 0.000 2.760 107 V HA 0.781 4.902 4.120 0.001 0.000 0.309 107 V C 0.060 176.010 176.094 -0.239 0.000 1.077 107 V CA -0.926 61.288 62.300 -0.144 0.000 0.910 107 V CB 2.068 33.878 31.823 -0.022 0.000 1.008 107 V HN 1.305 nan 8.190 nan 0.000 0.424 108 T N 0.848 115.186 114.554 -0.360 0.000 2.863 108 T HA 0.777 5.128 4.350 0.001 0.000 0.285 108 T C -0.962 173.362 174.700 -0.627 0.000 1.009 108 T CA -0.684 61.161 62.100 -0.424 0.000 0.989 108 T CB 2.432 71.127 68.868 -0.288 0.000 1.004 108 T HN 0.651 nan 8.240 nan 0.000 0.455 109 Q N 1.219 120.523 119.800 -0.827 0.000 2.379 109 Q HA 0.412 4.752 4.340 0.001 0.000 0.278 109 Q C -2.156 173.486 176.000 -0.597 0.000 1.068 109 Q CA -0.471 54.776 55.803 -0.927 0.000 0.816 109 Q CB 2.926 30.497 28.738 -1.945 0.000 1.387 109 Q HN 0.988 nan 8.270 nan 0.000 0.413 110 D N 0.241 120.413 120.400 -0.379 0.000 2.649 110 D HA 0.494 5.135 4.640 0.001 0.000 0.249 110 D C -1.478 174.723 176.300 -0.165 0.000 1.112 110 D CA -0.140 53.713 54.000 -0.246 0.000 0.850 110 D CB 1.584 42.303 40.800 -0.136 0.000 1.399 110 D HN 0.285 nan 8.370 nan 0.000 0.503 111 S N 1.540 117.087 115.700 -0.255 0.000 2.519 111 S HA 0.728 5.198 4.470 0.001 0.000 0.309 111 S C -0.932 173.708 174.600 0.067 0.000 1.100 111 S CA -0.779 57.378 58.200 -0.071 0.000 1.059 111 S CB 1.380 64.256 63.200 -0.540 0.000 1.008 111 S HN 0.560 nan 8.310 nan 0.000 0.478 112 S N 2.058 117.928 115.700 0.283 0.000 2.685 112 S HA 0.812 5.283 4.470 0.001 0.000 0.282 112 S C -1.473 173.388 174.600 0.435 0.000 1.159 112 S CA -0.900 57.508 58.200 0.346 0.000 0.833 112 S CB 1.142 64.436 63.200 0.157 0.000 1.151 112 S HN 0.462 nan 8.310 nan 0.000 0.485 113 L N 1.201 122.639 121.223 0.358 0.000 2.325 113 L HA 0.613 4.954 4.340 0.001 0.000 0.281 113 L C -1.059 175.846 176.870 0.057 0.000 1.004 113 L CA 0.043 54.961 54.840 0.130 0.000 0.823 113 L CB 1.081 43.206 42.059 0.110 0.000 1.236 113 L HN 0.864 nan 8.230 nan 0.000 0.415 114 Q N 4.044 123.840 119.800 -0.006 0.000 2.315 114 Q HA 0.354 4.695 4.340 0.001 0.000 0.273 114 Q C -0.982 174.999 176.000 -0.032 0.000 1.053 114 Q CA -0.843 54.959 55.803 -0.001 0.000 0.817 114 Q CB 2.178 30.930 28.738 0.024 0.000 1.326 114 Q HN 0.655 nan 8.270 nan 0.000 0.423 115 D N 1.090 121.476 120.400 -0.024 0.000 2.792 115 D HA -0.228 4.412 4.640 0.001 0.000 0.231 115 D C 0.702 176.968 176.300 -0.057 0.000 1.160 115 D CA 1.698 55.682 54.000 -0.028 0.000 0.697 115 D CB -0.938 39.855 40.800 -0.012 0.000 1.070 115 D HN 1.157 nan 8.370 nan 0.000 0.426 116 G N -0.136 108.607 108.800 -0.096 0.000 2.148 116 G HA2 -0.323 3.637 3.960 0.001 0.000 0.254 116 G HA3 -0.323 3.637 3.960 0.001 0.000 0.254 116 G C 0.002 174.755 174.900 -0.245 0.000 0.981 116 G CA 0.746 45.755 45.100 -0.151 0.000 0.670 116 G HN 0.518 nan 8.290 nan 0.000 0.528 117 E N -0.954 119.102 120.200 -0.239 0.000 2.288 117 E HA 0.571 4.921 4.350 0.001 0.000 0.268 117 E C -0.424 175.995 176.600 -0.302 0.000 0.885 117 E CA -1.071 55.171 56.400 -0.264 0.000 0.767 117 E CB 1.288 30.933 29.700 -0.092 0.000 1.220 117 E HN 0.150 nan 8.360 nan 0.000 0.427 118 F N 1.971 121.832 119.950 -0.148 0.000 2.484 118 F HA 0.148 4.677 4.527 0.002 0.000 0.360 118 F C 0.483 176.091 175.800 -0.320 0.000 1.101 118 F CA -0.305 57.528 58.000 -0.277 0.000 1.251 118 F CB 0.498 39.275 39.000 -0.372 0.000 1.132 118 F HN 0.134 nan 8.300 nan 0.000 0.570 119 I N 4.484 125.034 120.570 -0.034 0.000 2.418 119 I HA 0.245 4.415 4.170 0.001 0.000 0.287 119 I C -0.886 175.275 176.117 0.072 0.000 1.008 119 I CA -1.127 60.174 61.300 0.002 0.000 1.104 119 I CB 1.022 39.073 38.000 0.086 0.000 1.264 119 I HN 0.385 nan 8.210 nan 0.000 0.438 120 Y N 4.775 125.190 120.300 0.190 0.000 2.364 120 Y HA 0.524 5.075 4.550 0.002 0.000 0.340 120 Y C 0.154 176.124 175.900 0.115 0.000 0.975 120 Y CA -1.416 56.747 58.100 0.103 0.000 1.089 120 Y CB 1.700 40.230 38.460 0.116 0.000 1.192 120 Y HN 0.341 nan 8.280 nan 0.000 0.454 121 K N 2.749 123.252 120.400 0.171 0.000 2.463 121 K HA 0.729 5.049 4.320 0.001 0.000 0.255 121 K C -1.517 175.051 176.600 -0.053 0.000 0.942 121 K CA -0.714 55.628 56.287 0.091 0.000 0.814 121 K CB 2.326 34.846 32.500 0.034 0.000 1.122 121 K HN 0.354 nan 8.250 nan 0.000 0.425 122 V N 2.801 122.694 119.914 -0.035 0.000 2.604 122 V HA 0.425 4.546 4.120 0.001 0.000 0.305 122 V C -0.647 175.361 176.094 -0.143 0.000 1.043 122 V CA -1.014 61.179 62.300 -0.178 0.000 0.888 122 V CB 1.807 33.530 31.823 -0.166 0.000 0.995 122 V HN 0.652 nan 8.190 nan 0.000 0.429 123 K N 4.425 124.692 120.400 -0.221 0.000 2.376 123 K HA 0.752 5.073 4.320 0.001 0.000 0.257 123 K C -1.349 175.115 176.600 -0.226 0.000 0.939 123 K CA -0.575 55.594 56.287 -0.197 0.000 0.809 123 K CB 2.737 35.114 32.500 -0.204 0.000 1.121 123 K HN 0.590 nan 8.250 nan 0.000 0.425 124 L N 2.828 123.955 121.223 -0.160 0.000 2.408 124 L HA 0.472 4.813 4.340 0.001 0.000 0.268 124 L C -1.450 175.452 176.870 0.053 0.000 0.986 124 L CA -0.536 54.249 54.840 -0.091 0.000 0.820 124 L CB 1.665 43.720 42.059 -0.007 0.000 1.303 124 L HN 0.744 nan 8.230 nan 0.000 0.411 125 H N 3.021 122.085 119.070 -0.011 0.000 2.529 125 H HA 0.649 5.206 4.556 0.001 0.000 0.348 125 H C -0.392 174.969 175.328 0.055 0.000 1.079 125 H CA -0.902 55.151 56.048 0.009 0.000 1.198 125 H CB 2.117 31.877 29.762 -0.003 0.000 1.521 125 H HN 0.786 nan 8.280 nan 0.000 0.514 126 G N 1.296 110.213 108.800 0.195 0.000 2.566 126 G HA2 0.489 4.450 3.960 0.001 0.000 0.311 126 G HA3 0.489 4.450 3.960 0.001 0.000 0.311 126 G C -0.979 174.026 174.900 0.174 0.000 1.322 126 G CA -0.418 44.820 45.100 0.229 0.000 0.969 126 G HN 0.527 nan 8.290 nan 0.000 0.490 127 T N -0.249 114.370 114.554 0.109 0.000 2.802 127 T HA 0.440 4.790 4.350 0.001 0.000 0.311 127 T C 0.299 174.917 174.700 -0.138 0.000 1.405 127 T CA -0.047 62.071 62.100 0.029 0.000 1.016 127 T CB 1.416 70.281 68.868 -0.006 0.000 1.352 127 T HN 0.963 nan 8.240 nan 0.000 0.498 128 N N 0.126 118.781 118.700 -0.076 0.000 2.782 128 N HA -0.146 4.595 4.740 0.001 0.000 0.251 128 N C -0.984 174.408 175.510 -0.197 0.000 1.101 128 N CA 0.762 53.736 53.050 -0.125 0.000 0.764 128 N CB -1.872 36.532 38.487 -0.139 0.000 1.122 128 N HN 0.488 nan 8.380 nan 0.000 0.561 129 F N 0.858 120.789 119.950 -0.032 0.000 2.456 129 F HA 0.332 4.860 4.527 0.001 0.000 0.358 129 F C -1.277 174.502 175.800 -0.034 0.000 1.095 129 F CA -1.551 56.420 58.000 -0.048 0.000 1.216 129 F CB 0.458 39.389 39.000 -0.116 0.000 1.125 129 F HN -0.047 nan 8.300 nan 0.000 0.549 130 P HA -0.012 nan 4.420 nan 0.000 0.266 130 P C 0.532 177.867 177.300 0.058 0.000 1.195 130 P CA 0.100 63.243 63.100 0.072 0.000 0.768 130 P CB 0.840 32.571 31.700 0.052 0.000 0.838 131 S N 1.317 117.039 115.700 0.036 0.000 2.419 131 S HA -0.170 4.301 4.470 0.001 0.000 0.233 131 S C 1.101 175.698 174.600 -0.005 0.000 1.016 131 S CA 1.377 59.588 58.200 0.020 0.000 0.974 131 S CB -0.730 62.480 63.200 0.017 0.000 0.786 131 S HN 0.571 nan 8.310 nan 0.000 0.492 132 D N 1.087 121.482 120.400 -0.009 0.000 2.340 132 D HA 0.253 4.894 4.640 0.001 0.000 0.217 132 D C 0.851 177.122 176.300 -0.049 0.000 1.081 132 D CA 0.088 54.072 54.000 -0.027 0.000 0.842 132 D CB -0.475 40.314 40.800 -0.018 0.000 0.934 132 D HN 0.448 nan 8.370 nan 0.000 0.511 133 G N 1.372 110.140 108.800 -0.053 0.000 2.547 133 G HA2 0.350 4.311 3.960 0.001 0.000 0.291 133 G HA3 0.350 4.311 3.960 0.001 0.000 0.291 133 G C -1.577 173.206 174.900 -0.195 0.000 1.211 133 G CA -1.153 43.884 45.100 -0.105 0.000 0.950 133 G HN -0.145 nan 8.290 nan 0.000 0.504 134 P HA -0.050 nan 4.420 nan 0.000 0.221 134 P C 1.895 178.980 177.300 -0.360 0.000 1.150 134 P CA 0.354 63.232 63.100 -0.370 0.000 0.800 134 P CB 0.177 31.563 31.700 -0.522 0.000 0.787 135 V N -0.013 119.654 119.914 -0.411 0.000 2.283 135 V HA -0.180 3.941 4.120 0.001 0.000 0.243 135 V C 2.505 178.427 176.094 -0.288 0.000 1.039 135 V CA 1.689 63.741 62.300 -0.413 0.000 1.016 135 V CB -1.065 30.332 31.823 -0.709 0.000 0.650 135 V HN 0.027 nan 8.190 nan 0.000 0.449 136 M N -0.518 118.949 119.600 -0.222 0.000 2.476 136 M HA -0.023 4.458 4.480 0.001 0.000 0.262 136 M C 1.786 178.021 176.300 -0.108 0.000 1.079 136 M CA 1.140 56.369 55.300 -0.119 0.000 1.104 136 M CB -0.919 31.647 32.600 -0.057 0.000 1.409 136 M HN 0.348 nan 8.290 nan 0.000 0.467 137 Q N 0.551 120.271 119.800 -0.133 0.000 2.360 137 Q HA 0.110 4.450 4.340 0.001 0.000 0.202 137 Q C -0.079 175.840 176.000 -0.135 0.000 0.915 137 Q CA -0.000 55.733 55.803 -0.117 0.000 0.943 137 Q CB 0.155 28.831 28.738 -0.104 0.000 1.064 137 Q HN 0.452 nan 8.270 nan 0.000 0.511 138 K N 1.113 121.410 120.400 -0.172 0.000 3.278 138 K HA -0.164 4.157 4.320 0.001 0.000 0.270 138 K C 0.109 176.607 176.600 -0.171 0.000 0.955 138 K CA 0.326 56.493 56.287 -0.200 0.000 0.723 138 K CB -0.500 31.877 32.500 -0.205 0.000 1.382 138 K HN -0.009 nan 8.250 nan 0.000 0.461 139 K N 0.284 120.578 120.400 -0.176 0.000 2.493 139 K HA 0.038 4.358 4.320 0.001 0.000 0.207 139 K C 0.653 177.161 176.600 -0.152 0.000 1.033 139 K CA 0.363 56.562 56.287 -0.146 0.000 1.161 139 K CB 0.698 33.116 32.500 -0.137 0.000 0.873 139 K HN 0.543 nan 8.250 nan 0.000 0.491 140 T N -2.690 111.757 114.554 -0.177 0.000 2.952 140 T HA 0.614 4.965 4.350 0.001 0.000 0.286 140 T C 0.537 175.154 174.700 -0.139 0.000 1.024 140 T CA -0.734 61.260 62.100 -0.176 0.000 1.029 140 T CB 1.695 70.420 68.868 -0.238 0.000 1.094 140 T HN -0.003 nan 8.240 nan 0.000 0.515 141 M N 1.392 120.920 119.600 -0.120 0.000 4.045 141 M HA 0.386 4.866 4.480 0.001 0.000 0.498 141 M C 0.357 176.630 176.300 -0.044 0.000 1.896 141 M CA -0.186 55.082 55.300 -0.053 0.000 0.626 141 M CB 0.726 33.318 32.600 -0.013 0.000 1.458 141 M HN 1.334 nan 8.290 nan 0.000 0.556 142 G N 0.294 109.016 108.800 -0.130 0.000 2.663 142 G HA2 -0.162 3.799 3.960 0.001 0.000 0.686 142 G HA3 -0.162 3.799 3.960 0.001 0.000 0.686 142 G C -1.447 173.355 174.900 -0.164 0.000 1.246 142 G CA -1.115 43.928 45.100 -0.095 0.000 0.795 142 G HN 0.446 nan 8.290 nan 0.000 0.627 143 W N 0.905 122.286 121.300 0.135 0.000 2.313 143 W HA 0.582 5.243 4.660 0.001 0.000 0.328 143 W C 0.917 177.496 176.519 0.100 0.000 1.197 143 W CA -0.642 56.772 57.345 0.115 0.000 1.235 143 W CB 0.852 30.370 29.460 0.097 0.000 1.158 143 W HN 0.505 nan 8.180 nan 0.000 0.578 144 E N 1.252 121.660 120.200 0.347 0.000 2.374 144 E HA 0.338 4.688 4.350 0.001 0.000 0.260 144 E C 0.097 176.824 176.600 0.211 0.000 1.101 144 E CA -0.272 56.262 56.400 0.222 0.000 0.907 144 E CB 0.824 30.618 29.700 0.157 0.000 1.014 144 E HN 0.498 nan 8.360 nan 0.000 0.427 145 A N 1.565 124.478 122.820 0.154 0.000 2.483 145 A HA 0.297 4.617 4.320 0.001 0.000 0.238 145 A C 0.311 177.957 177.584 0.103 0.000 1.070 145 A CA 0.213 52.331 52.037 0.134 0.000 0.770 145 A CB 0.097 19.160 19.000 0.105 0.000 1.008 145 A HN 0.596 nan 8.150 nan 0.000 0.497 146 S N 0.183 115.943 115.700 0.099 0.000 2.685 146 S HA 0.802 5.273 4.470 0.001 0.000 0.282 146 S C -0.640 174.008 174.600 0.080 0.000 1.159 146 S CA -0.582 57.654 58.200 0.059 0.000 0.833 146 S CB 1.631 64.830 63.200 -0.002 0.000 1.151 146 S HN 0.847 nan 8.310 nan 0.000 0.485 147 S N 0.749 116.472 115.700 0.038 0.000 2.707 147 S HA 0.409 4.880 4.470 0.001 0.000 0.312 147 S C -0.931 173.672 174.600 0.006 0.000 1.116 147 S CA -0.618 57.603 58.200 0.034 0.000 1.078 147 S CB 1.122 64.323 63.200 0.001 0.000 0.997 147 S HN 0.747 nan 8.310 nan 0.000 0.477 148 E N 2.913 123.135 120.200 0.037 0.000 2.223 148 E HA 0.128 4.479 4.350 0.001 0.000 0.282 148 E C -0.299 176.248 176.600 -0.089 0.000 1.046 148 E CA -0.436 55.941 56.400 -0.038 0.000 0.857 148 E CB 0.529 30.221 29.700 -0.014 0.000 1.055 148 E HN 0.396 nan 8.360 nan 0.000 0.409 149 R N 4.838 125.298 120.500 -0.066 0.000 2.248 149 R HA 0.184 4.525 4.340 0.001 0.000 0.328 149 R C -0.344 175.933 176.300 -0.039 0.000 1.067 149 R CA -0.304 55.767 56.100 -0.049 0.000 0.924 149 R CB 0.557 30.865 30.300 0.013 0.000 1.013 149 R HN 0.477 nan 8.270 nan 0.000 0.454 150 M N 4.749 124.218 119.600 -0.218 0.000 2.300 150 M HA 0.321 4.802 4.480 0.001 0.000 0.348 150 M C -0.593 175.656 176.300 -0.085 0.000 1.151 150 M CA -0.856 54.242 55.300 -0.337 0.000 1.046 150 M CB 0.813 32.869 32.600 -0.907 0.000 1.647 150 M HN 0.461 nan 8.290 nan 0.000 0.451 151 Y N 0.867 121.085 120.300 -0.136 0.000 2.558 151 Y HA 0.741 5.292 4.550 0.001 0.000 0.333 151 Y C -3.158 172.701 175.900 -0.068 0.000 1.125 151 Y CA -2.541 55.515 58.100 -0.073 0.000 1.039 151 Y CB 0.671 39.095 38.460 -0.059 0.000 1.331 151 Y HN 0.468 nan 8.280 nan 0.000 0.456 152 P HA 0.238 nan 4.420 nan 0.000 0.276 152 P C -1.073 176.245 177.300 0.031 0.000 1.235 152 P CA 0.203 63.267 63.100 -0.061 0.000 0.772 152 P CB 2.023 33.702 31.700 -0.035 0.000 0.871 153 E N 2.147 122.321 120.200 -0.043 0.000 2.347 153 E HA 0.144 4.495 4.350 0.001 0.000 0.285 153 E C -0.899 175.690 176.600 -0.019 0.000 0.925 153 E CA -0.450 55.963 56.400 0.023 0.000 0.779 153 E CB 0.907 30.674 29.700 0.111 0.000 1.233 153 E HN 0.314 nan 8.360 nan 0.000 0.414 154 D N 2.837 123.237 120.400 -0.001 0.000 2.870 154 D HA -0.201 4.440 4.640 0.001 0.000 0.228 154 D C 0.660 176.954 176.300 -0.010 0.000 1.147 154 D CA 1.760 55.758 54.000 -0.003 0.000 0.757 154 D CB -1.322 39.477 40.800 -0.003 0.000 1.091 154 D HN 0.992 nan 8.370 nan 0.000 0.429 155 G N -1.607 107.182 108.800 -0.019 0.000 2.159 155 G HA2 -0.007 3.953 3.960 0.001 0.000 0.256 155 G HA3 -0.007 3.953 3.960 0.001 0.000 0.256 155 G C 0.337 175.224 174.900 -0.022 0.000 0.977 155 G CA 0.849 45.942 45.100 -0.012 0.000 0.652 155 G HN 1.312 nan 8.290 nan 0.000 0.531 156 A N -1.266 121.513 122.820 -0.068 0.000 2.530 156 A HA 0.918 5.239 4.320 0.001 0.000 0.288 156 A C -0.910 176.548 177.584 -0.211 0.000 1.172 156 A CA -0.432 51.554 52.037 -0.085 0.000 0.733 156 A CB 1.653 20.647 19.000 -0.010 0.000 1.320 156 A HN 1.464 nan 8.150 nan 0.000 0.419 157 L N 0.775 121.873 121.223 -0.208 0.000 2.296 157 L HA 0.571 4.912 4.340 0.001 0.000 0.286 157 L C -0.534 176.261 176.870 -0.126 0.000 1.023 157 L CA -0.211 54.485 54.840 -0.240 0.000 0.812 157 L CB 0.937 42.832 42.059 -0.273 0.000 1.223 157 L HN 0.567 nan 8.230 nan 0.000 0.421 158 K N 3.678 123.848 120.400 -0.383 0.000 2.156 158 K HA 0.839 5.159 4.320 0.001 0.000 0.250 158 K C -0.345 175.992 176.600 -0.440 0.000 0.955 158 K CA -0.667 55.339 56.287 -0.469 0.000 0.855 158 K CB 1.937 33.954 32.500 -0.804 0.000 1.101 158 K HN 0.793 nan 8.250 nan 0.000 0.434 159 G N 0.869 109.542 108.800 -0.211 0.000 2.638 159 G HA2 0.544 4.504 3.960 0.001 0.000 0.302 159 G HA3 0.544 4.504 3.960 0.001 0.000 0.302 159 G C -1.276 173.578 174.900 -0.077 0.000 1.365 159 G CA -0.535 44.504 45.100 -0.101 0.000 0.987 159 G HN 0.444 nan 8.290 nan 0.000 0.495 160 E N 0.736 120.925 120.200 -0.019 0.000 2.248 160 E HA 0.613 4.963 4.350 0.001 0.000 0.267 160 E C -0.855 175.702 176.600 -0.073 0.000 0.877 160 E CA -0.647 55.736 56.400 -0.029 0.000 0.759 160 E CB 2.824 32.550 29.700 0.044 0.000 1.182 160 E HN 0.476 nan 8.360 nan 0.000 0.418 161 I N 0.733 121.231 120.570 -0.120 0.000 2.802 161 I HA 0.403 4.574 4.170 0.001 0.000 0.298 161 I C -0.737 175.295 176.117 -0.142 0.000 1.176 161 I CA -1.048 60.168 61.300 -0.141 0.000 1.025 161 I CB 2.276 40.144 38.000 -0.220 0.000 1.243 161 I HN 0.259 nan 8.210 nan 0.000 0.424 162 K N 5.641 125.974 120.400 -0.112 0.000 2.347 162 K HA 0.597 4.918 4.320 0.001 0.000 0.262 162 K C -1.312 175.238 176.600 -0.085 0.000 1.052 162 K CA -0.421 55.806 56.287 -0.100 0.000 0.946 162 K CB 0.815 33.276 32.500 -0.066 0.000 1.220 162 K HN 0.568 nan 8.250 nan 0.000 0.450 163 L N 3.981 125.137 121.223 -0.111 0.000 2.379 163 L HA 0.507 4.847 4.340 0.001 0.000 0.269 163 L C 0.139 177.122 176.870 0.188 0.000 1.084 163 L CA -0.789 54.032 54.840 -0.031 0.000 0.802 163 L CB 1.324 43.207 42.059 -0.293 0.000 1.175 163 L HN 0.515 nan 8.230 nan 0.000 0.448 164 R N 2.509 123.223 120.500 0.357 0.000 2.483 164 R HA 0.469 4.809 4.340 0.001 0.000 0.303 164 R C -1.524 175.022 176.300 0.409 0.000 0.987 164 R CA -0.897 55.396 56.100 0.323 0.000 0.881 164 R CB 2.133 32.519 30.300 0.144 0.000 1.177 164 R HN 0.248 nan 8.270 nan 0.000 0.451 165 L N 3.560 124.943 121.223 0.268 0.000 2.272 165 L HA 0.342 4.683 4.340 0.001 0.000 0.289 165 L C -0.361 176.540 176.870 0.051 0.000 1.032 165 L CA -0.425 54.362 54.840 -0.088 0.000 0.810 165 L CB 0.997 42.883 42.059 -0.287 0.000 1.205 165 L HN 0.407 nan 8.230 nan 0.000 0.422 166 K N 5.310 125.712 120.400 0.003 0.000 2.382 166 K HA 0.333 4.654 4.320 0.001 0.000 0.275 166 K C -0.803 175.795 176.600 -0.003 0.000 1.009 166 K CA -0.004 56.310 56.287 0.046 0.000 0.970 166 K CB 0.520 33.046 32.500 0.044 0.000 0.934 166 K HN 0.535 nan 8.250 nan 0.000 0.479 167 L N 2.933 124.166 121.223 0.017 0.000 2.322 167 L HA 0.218 4.559 4.340 0.001 0.000 0.279 167 L C 1.339 178.196 176.870 -0.021 0.000 1.036 167 L CA -0.703 54.121 54.840 -0.025 0.000 0.807 167 L CB 1.378 43.419 42.059 -0.030 0.000 1.226 167 L HN 0.595 nan 8.230 nan 0.000 0.433 168 K N 0.796 121.171 120.400 -0.041 0.000 2.032 168 K HA -0.151 4.170 4.320 0.001 0.000 0.209 168 K C 0.839 177.430 176.600 -0.014 0.000 1.048 168 K CA 1.641 57.913 56.287 -0.026 0.000 0.927 168 K CB 0.132 32.609 32.500 -0.038 0.000 0.712 168 K HN 0.558 nan 8.250 nan 0.000 0.441 169 D N -0.403 119.984 120.400 -0.021 0.000 2.358 169 D HA 0.191 4.832 4.640 0.001 0.000 0.224 169 D C 0.020 176.317 176.300 -0.005 0.000 1.123 169 D CA 0.684 54.676 54.000 -0.013 0.000 0.833 169 D CB 0.461 41.249 40.800 -0.020 0.000 0.946 169 D HN 0.359 nan 8.370 nan 0.000 0.505 170 G N -0.379 108.422 108.800 0.003 0.000 2.576 170 G HA2 0.394 4.355 3.960 0.001 0.000 0.686 170 G HA3 0.394 4.355 3.960 0.001 0.000 0.686 170 G C 0.194 175.105 174.900 0.018 0.000 1.242 170 G CA -0.402 44.709 45.100 0.018 0.000 0.819 170 G HN 0.606 nan 8.290 nan 0.000 0.655 171 G N 0.947 109.777 108.800 0.051 0.000 2.725 171 G HA2 0.499 4.459 3.960 0.001 0.000 0.220 171 G HA3 0.499 4.459 3.960 0.001 0.000 0.220 171 G C -0.202 174.753 174.900 0.092 0.000 1.357 171 G CA 0.658 45.788 45.100 0.051 0.000 0.866 171 G HN 3.053 nan 8.290 nan 0.000 0.548 172 H N -1.938 117.182 119.070 0.084 0.000 2.985 172 H HA 0.719 5.275 4.556 0.001 0.000 0.360 172 H C -1.788 173.661 175.328 0.202 0.000 1.221 172 H CA -0.784 55.334 56.048 0.118 0.000 1.121 172 H CB 2.025 31.848 29.762 0.102 0.000 1.854 172 H HN 1.339 nan 8.280 nan 0.000 0.551 173 Y N 1.335 121.719 120.300 0.140 0.000 2.386 173 Y HA 0.336 4.887 4.550 0.001 0.000 0.334 173 Y C -1.753 174.316 175.900 0.281 0.000 1.002 173 Y CA -0.745 57.440 58.100 0.142 0.000 1.068 173 Y CB 1.700 40.212 38.460 0.087 0.000 1.203 173 Y HN 0.650 nan 8.280 nan 0.000 0.443 174 D N 4.060 124.420 120.400 -0.065 0.000 2.228 174 D HA 0.747 5.388 4.640 0.001 0.000 0.247 174 D C -1.112 175.060 176.300 -0.214 0.000 0.995 174 D CA -0.210 53.781 54.000 -0.016 0.000 0.903 174 D CB 1.999 42.829 40.800 0.050 0.000 1.205 174 D HN 0.695 nan 8.370 nan 0.000 0.459 175 A N 1.389 124.092 122.820 -0.195 0.000 2.393 175 A HA 0.495 4.816 4.320 0.001 0.000 0.306 175 A C -0.696 176.697 177.584 -0.319 0.000 1.050 175 A CA -0.793 50.948 52.037 -0.493 0.000 0.724 175 A CB 1.325 19.711 19.000 -1.023 0.000 1.248 175 A HN 0.332 nan 8.150 nan 0.000 0.424 176 E N 1.394 121.421 120.200 -0.289 0.000 2.200 176 E HA 0.456 4.807 4.350 0.001 0.000 0.283 176 E C -0.899 175.556 176.600 -0.241 0.000 1.015 176 E CA -0.331 55.942 56.400 -0.213 0.000 0.819 176 E CB 1.842 31.454 29.700 -0.147 0.000 1.081 176 E HN 0.311 nan 8.360 nan 0.000 0.397 177 V N 3.147 122.927 119.914 -0.224 0.000 2.540 177 V HA 0.370 4.491 4.120 0.001 0.000 0.302 177 V C -0.199 175.791 176.094 -0.173 0.000 1.035 177 V CA -0.850 61.312 62.300 -0.230 0.000 0.873 177 V CB 1.923 33.571 31.823 -0.292 0.000 0.992 177 V HN 0.447 nan 8.190 nan 0.000 0.428 178 K N 2.649 122.955 120.400 -0.157 0.000 2.471 178 K HA 0.760 5.080 4.320 0.001 0.000 0.252 178 K C -0.911 175.583 176.600 -0.176 0.000 0.938 178 K CA -0.100 56.106 56.287 -0.135 0.000 0.796 178 K CB 1.954 34.398 32.500 -0.093 0.000 1.161 178 K HN 0.785 nan 8.250 nan 0.000 0.425 179 T N 2.115 116.523 114.554 -0.243 0.000 2.900 179 T HA 0.516 4.867 4.350 0.001 0.000 0.295 179 T C -1.034 173.391 174.700 -0.458 0.000 1.044 179 T CA -0.760 61.098 62.100 -0.404 0.000 0.995 179 T CB 1.691 70.154 68.868 -0.674 0.000 1.072 179 T HN 0.492 nan 8.240 nan 0.000 0.473 180 T N 2.692 116.990 114.554 -0.426 0.000 2.792 180 T HA 0.549 4.900 4.350 0.001 0.000 0.280 180 T C -1.262 173.254 174.700 -0.307 0.000 0.990 180 T CA -0.511 61.413 62.100 -0.292 0.000 0.960 180 T CB 0.324 69.112 68.868 -0.133 0.000 0.939 180 T HN 0.443 nan 8.240 nan 0.000 0.439 181 Y N 1.866 122.187 120.300 0.036 0.000 2.335 181 Y HA 0.676 5.226 4.550 0.001 0.000 0.338 181 Y C 0.271 176.286 175.900 0.192 0.000 0.977 181 Y CA -1.091 57.098 58.100 0.147 0.000 1.114 181 Y CB 1.595 40.064 38.460 0.014 0.000 1.182 181 Y HN 0.358 nan 8.280 nan 0.000 0.463 182 K N 2.033 122.661 120.400 0.379 0.000 2.541 182 K HA 0.780 5.100 4.320 0.001 0.000 0.250 182 K C -0.871 175.869 176.600 0.233 0.000 0.950 182 K CA -0.445 56.028 56.287 0.310 0.000 0.805 182 K CB 1.369 33.978 32.500 0.182 0.000 1.166 182 K HN 0.742 nan 8.250 nan 0.000 0.430 183 A N 3.240 126.116 122.820 0.093 0.000 2.425 183 A HA 0.172 4.492 4.320 0.001 0.000 0.242 183 A C 0.230 177.807 177.584 -0.011 0.000 1.077 183 A CA 0.111 52.086 52.037 -0.103 0.000 0.781 183 A CB 0.274 19.035 19.000 -0.399 0.000 1.020 183 A HN 0.901 nan 8.150 nan 0.000 0.494 184 K N 0.155 120.529 120.400 -0.043 0.000 2.432 184 K HA -0.016 4.304 4.320 0.001 0.000 0.196 184 K C 0.434 177.021 176.600 -0.022 0.000 1.038 184 K CA 1.120 57.392 56.287 -0.024 0.000 0.986 184 K CB -0.046 32.432 32.500 -0.038 0.000 0.782 184 K HN 0.735 nan 8.250 nan 0.000 0.485 185 K N 0.966 121.343 120.400 -0.039 0.000 2.426 185 K HA 0.347 4.668 4.320 0.001 0.000 0.251 185 K C -3.050 173.544 176.600 -0.010 0.000 0.941 185 K CA -2.161 54.114 56.287 -0.020 0.000 0.808 185 K CB 1.763 34.248 32.500 -0.025 0.000 1.265 185 K HN -0.316 nan 8.250 nan 0.000 0.432 186 P HA 0.005 nan 4.420 nan 0.000 0.267 186 P C -0.400 176.925 177.300 0.042 0.000 1.209 186 P CA -0.259 62.872 63.100 0.052 0.000 0.763 186 P CB 0.837 32.565 31.700 0.047 0.000 0.816 187 V N 0.055 120.020 119.914 0.084 0.000 3.159 187 V HA 0.484 4.605 4.120 0.001 0.000 0.308 187 V C -0.380 175.833 176.094 0.198 0.000 1.190 187 V CA -1.435 60.908 62.300 0.072 0.000 1.037 187 V CB 1.694 33.489 31.823 -0.047 0.000 1.060 187 V HN 0.296 nan 8.190 nan 0.000 0.437 188 Q N 1.478 121.365 119.800 0.145 0.000 2.244 188 Q HA 0.372 4.713 4.340 0.001 0.000 0.278 188 Q C -0.675 175.429 176.000 0.173 0.000 1.093 188 Q CA 0.507 56.385 55.803 0.124 0.000 0.916 188 Q CB -0.042 28.736 28.738 0.066 0.000 1.159 188 Q HN 0.726 nan 8.270 nan 0.000 0.384 189 L N 7.669 128.913 121.223 0.035 0.000 2.426 189 L HA 0.349 4.690 4.340 0.001 0.000 0.271 189 L C -1.643 175.185 176.870 -0.069 0.000 1.169 189 L CA -1.690 53.052 54.840 -0.164 0.000 0.836 189 L CB 0.398 42.306 42.059 -0.252 0.000 1.112 189 L HN 0.692 nan 8.230 nan 0.000 0.465 190 P HA 0.158 nan 4.420 nan 0.000 0.277 190 P C -0.179 177.143 177.300 0.037 0.000 1.271 190 P CA -0.386 62.711 63.100 -0.004 0.000 0.795 190 P CB 0.670 32.388 31.700 0.031 0.000 1.101 191 G N -0.886 107.961 108.800 0.077 0.000 2.508 191 G HA2 0.480 4.441 3.960 0.001 0.000 0.278 191 G HA3 0.480 4.441 3.960 0.001 0.000 0.278 191 G C -0.490 174.530 174.900 0.201 0.000 1.389 191 G CA -0.420 44.747 45.100 0.113 0.000 1.050 191 G HN 0.654 nan 8.290 nan 0.000 0.522 192 A N -0.831 122.100 122.820 0.184 0.000 2.440 192 A HA 0.622 4.943 4.320 0.001 0.000 0.251 192 A C -0.504 177.239 177.584 0.265 0.000 1.089 192 A CA 0.181 52.336 52.037 0.195 0.000 0.779 192 A CB -0.387 18.688 19.000 0.124 0.000 1.022 192 A HN 1.528 nan 8.150 nan 0.000 0.492 193 Y N 0.088 120.397 120.300 0.015 0.000 2.750 193 Y HA 0.609 5.160 4.550 0.001 0.000 0.335 193 Y C -1.081 174.792 175.900 -0.045 0.000 1.252 193 Y CA -1.598 56.475 58.100 -0.045 0.000 1.064 193 Y CB 0.911 39.286 38.460 -0.142 0.000 1.321 193 Y HN 0.482 nan 8.280 nan 0.000 0.451 194 N N 1.009 119.692 118.700 -0.028 0.000 2.399 194 N HA 0.641 5.382 4.740 0.001 0.000 0.295 194 N C -1.326 174.104 175.510 -0.133 0.000 1.048 194 N CA -0.421 52.555 53.050 -0.123 0.000 0.886 194 N CB 2.000 40.463 38.487 -0.039 0.000 1.185 194 N HN 0.890 nan 8.380 nan 0.000 0.487 195 A N 2.202 124.906 122.820 -0.193 0.000 2.273 195 A HA 0.364 4.685 4.320 0.001 0.000 0.320 195 A C -0.428 177.058 177.584 -0.163 0.000 1.358 195 A CA -0.822 51.099 52.037 -0.192 0.000 0.910 195 A CB -0.127 18.760 19.000 -0.189 0.000 1.159 195 A HN 0.503 nan 8.150 nan 0.000 0.526 196 N N 1.926 120.500 118.700 -0.211 0.000 2.411 196 N HA 0.331 5.072 4.740 0.001 0.000 0.259 196 N C -1.357 174.000 175.510 -0.255 0.000 1.103 196 N CA 0.538 53.505 53.050 -0.137 0.000 0.954 196 N CB 0.491 38.928 38.487 -0.084 0.000 1.085 196 N HN 0.585 nan 8.380 nan 0.000 0.485 197 Y N 0.636 120.901 120.300 -0.058 0.000 2.377 197 Y HA 0.344 4.895 4.550 0.001 0.000 0.339 197 Y C 0.474 176.369 175.900 -0.008 0.000 1.011 197 Y CA -0.761 57.308 58.100 -0.052 0.000 1.093 197 Y CB 1.952 40.360 38.460 -0.087 0.000 1.201 197 Y HN 0.262 nan 8.280 nan 0.000 0.455 198 K N 3.432 123.926 120.400 0.157 0.000 2.502 198 K HA 0.562 4.883 4.320 0.001 0.000 0.254 198 K C -2.158 174.556 176.600 0.189 0.000 0.947 198 K CA -0.747 55.645 56.287 0.175 0.000 0.834 198 K CB 1.045 33.636 32.500 0.152 0.000 1.112 198 K HN 0.580 nan 8.250 nan 0.000 0.427 199 L N 4.161 125.518 121.223 0.224 0.000 2.313 199 L HA 0.556 4.897 4.340 0.001 0.000 0.283 199 L C -1.570 175.482 176.870 0.304 0.000 1.013 199 L CA 0.065 55.052 54.840 0.245 0.000 0.816 199 L CB 1.386 43.581 42.059 0.226 0.000 1.236 199 L HN 0.639 nan 8.230 nan 0.000 0.419 200 D N 6.078 126.664 120.400 0.309 0.000 2.646 200 D HA 0.368 5.009 4.640 0.001 0.000 0.245 200 D C -0.484 175.994 176.300 0.295 0.000 1.099 200 D CA -0.242 53.935 54.000 0.296 0.000 0.849 200 D CB 2.534 43.501 40.800 0.279 0.000 1.448 200 D HN 0.297 nan 8.370 nan 0.000 0.489 201 I N 2.162 122.895 120.570 0.272 0.000 2.379 201 I HA 0.037 4.208 4.170 0.001 0.000 0.290 201 I C 1.871 178.098 176.117 0.183 0.000 1.063 201 I CA 0.072 61.519 61.300 0.244 0.000 1.351 201 I CB 0.555 38.711 38.000 0.261 0.000 1.410 201 I HN 0.428 nan 8.210 nan 0.000 0.505 202 T N 1.157 115.795 114.554 0.140 0.000 3.040 202 T HA 0.133 4.483 4.350 0.001 0.000 0.252 202 T C 0.657 175.366 174.700 0.015 0.000 1.064 202 T CA 0.293 62.439 62.100 0.077 0.000 1.110 202 T CB 0.223 69.129 68.868 0.063 0.000 0.921 202 T HN 0.626 nan 8.240 nan 0.000 0.480 203 S N 0.634 116.330 115.700 -0.006 0.000 2.587 203 S HA 0.633 5.104 4.470 0.001 0.000 0.269 203 S C -1.531 172.990 174.600 -0.131 0.000 1.154 203 S CA -1.034 57.096 58.200 -0.117 0.000 0.824 203 S CB 1.687 64.799 63.200 -0.147 0.000 1.118 203 S HN 0.937 nan 8.310 nan 0.000 0.462 204 H N -0.927 117.960 119.070 -0.306 0.000 3.094 204 H HA 0.676 5.233 4.556 0.001 0.000 0.346 204 H C -0.696 174.387 175.328 -0.408 0.000 1.238 204 H CA -0.906 54.861 56.048 -0.468 0.000 1.209 204 H CB 0.189 29.432 29.762 -0.865 0.000 1.911 204 H HN 0.734 nan 8.280 nan 0.000 0.540 205 N N 0.750 119.283 118.700 -0.279 0.000 2.317 205 N HA -0.038 4.702 4.740 0.001 0.000 0.245 205 N C 0.975 176.383 175.510 -0.171 0.000 1.294 205 N CA -0.104 52.813 53.050 -0.221 0.000 0.924 205 N CB 0.566 38.963 38.487 -0.150 0.000 1.186 205 N HN 0.928 nan 8.380 nan 0.000 0.495 206 E N -0.569 119.564 120.200 -0.113 0.000 2.097 206 E HA -0.263 4.088 4.350 0.001 0.000 0.196 206 E C -0.007 176.594 176.600 0.002 0.000 1.000 206 E CA 1.846 58.219 56.400 -0.044 0.000 0.804 206 E CB -0.173 29.508 29.700 -0.032 0.000 0.740 206 E HN 0.807 nan 8.360 nan 0.000 0.454 207 D N -1.882 118.514 120.400 -0.007 0.000 2.342 207 D HA -0.095 4.546 4.640 0.001 0.000 0.221 207 D C -0.217 176.149 176.300 0.109 0.000 1.101 207 D CA -0.396 53.634 54.000 0.051 0.000 0.837 207 D CB -0.720 40.088 40.800 0.013 0.000 0.938 207 D HN 0.209 nan 8.370 nan 0.000 0.508 208 Y N 0.023 120.266 120.300 -0.095 0.000 3.825 208 Y HA -0.305 4.246 4.550 0.001 0.000 0.221 208 Y C 1.617 177.402 175.900 -0.192 0.000 1.195 208 Y CA 1.029 59.012 58.100 -0.195 0.000 1.699 208 Y CB -2.566 35.767 38.460 -0.212 0.000 1.531 208 Y HN 0.329 nan 8.280 nan 0.000 0.640 209 T N -3.166 111.362 114.554 -0.044 0.000 3.081 209 T HA 0.290 4.640 4.350 0.001 0.000 0.255 209 T C 0.491 175.145 174.700 -0.076 0.000 1.113 209 T CA 0.410 62.496 62.100 -0.022 0.000 1.082 209 T CB 0.594 69.466 68.868 0.008 0.000 0.939 209 T HN 0.171 nan 8.240 nan 0.000 0.506 210 I N 1.864 122.340 120.570 -0.157 0.000 2.478 210 I HA 0.575 4.745 4.170 0.001 0.000 0.287 210 I C -1.099 174.843 176.117 -0.292 0.000 1.042 210 I CA -1.295 59.894 61.300 -0.185 0.000 1.067 210 I CB 1.849 39.772 38.000 -0.128 0.000 1.233 210 I HN -0.069 nan 8.210 nan 0.000 0.431 211 V N 5.532 125.224 119.914 -0.370 0.000 2.760 211 V HA 0.454 4.575 4.120 0.001 0.000 0.309 211 V C -0.319 175.628 176.094 -0.245 0.000 1.077 211 V CA -0.693 61.331 62.300 -0.460 0.000 0.910 211 V CB 2.946 34.094 31.823 -1.125 0.000 1.008 211 V HN 0.660 nan 8.190 nan 0.000 0.424 212 E N 3.305 123.428 120.200 -0.128 0.000 2.199 212 E HA 0.616 4.967 4.350 0.001 0.000 0.269 212 E C -1.275 175.372 176.600 0.077 0.000 0.899 212 E CA -0.736 55.654 56.400 -0.018 0.000 0.772 212 E CB 2.553 32.244 29.700 -0.014 0.000 1.155 212 E HN 0.664 nan 8.360 nan 0.000 0.408 213 Q N 1.735 121.631 119.800 0.159 0.000 2.413 213 Q HA 0.489 4.830 4.340 0.001 0.000 0.276 213 Q C -1.415 174.758 176.000 0.289 0.000 1.099 213 Q CA -1.029 54.927 55.803 0.255 0.000 0.814 213 Q CB 2.596 31.534 28.738 0.334 0.000 1.379 213 Q HN 0.542 nan 8.270 nan 0.000 0.436 214 Y N 0.176 120.573 120.300 0.161 0.000 2.477 214 Y HA 0.486 5.037 4.550 0.001 0.000 0.347 214 Y C -1.410 174.586 175.900 0.159 0.000 0.981 214 Y CA -0.614 57.570 58.100 0.140 0.000 1.033 214 Y CB 2.227 40.753 38.460 0.110 0.000 1.245 214 Y HN 0.784 nan 8.280 nan 0.000 0.455 215 E N 5.165 125.034 120.200 -0.551 0.000 2.331 215 E HA 0.476 4.827 4.350 0.001 0.000 0.275 215 E C -1.806 174.449 176.600 -0.575 0.000 0.895 215 E CA -1.096 55.100 56.400 -0.341 0.000 0.753 215 E CB 1.823 31.491 29.700 -0.053 0.000 1.216 215 E HN 0.772 nan 8.360 nan 0.000 0.434 216 R N 3.028 123.355 120.500 -0.288 0.000 2.621 216 R HA 0.660 5.001 4.340 0.001 0.000 0.292 216 R C -1.997 174.195 176.300 -0.179 0.000 0.969 216 R CA -0.566 55.414 56.100 -0.199 0.000 0.887 216 R CB 1.814 32.084 30.300 -0.050 0.000 1.180 216 R HN 0.576 nan 8.270 nan 0.000 0.450 217 C N 3.466 122.624 119.300 -0.237 0.000 2.642 217 C HA 0.531 4.991 4.460 0.001 0.000 0.344 217 C C -1.439 173.359 174.990 -0.319 0.000 1.110 217 C CA -0.278 58.466 59.018 -0.457 0.000 1.298 217 C CB 1.446 28.715 27.740 -0.784 0.000 1.827 217 C HN 1.049 nan 8.230 nan 0.000 0.467 218 E N 3.651 123.659 120.200 -0.319 0.000 2.275 218 E HA 0.614 4.964 4.350 0.001 0.000 0.270 218 E C -0.308 176.138 176.600 -0.256 0.000 0.882 218 E CA -0.345 55.913 56.400 -0.238 0.000 0.758 218 E CB 1.870 31.488 29.700 -0.136 0.000 1.195 218 E HN 0.945 nan 8.360 nan 0.000 0.419 219 G N 3.325 111.933 108.800 -0.320 0.000 2.395 219 G HA2 0.537 4.497 3.960 0.001 0.000 0.283 219 G HA3 0.537 4.497 3.960 0.001 0.000 0.283 219 G C -0.624 174.175 174.900 -0.168 0.000 1.178 219 G CA -0.418 44.548 45.100 -0.223 0.000 0.837 219 G HN 0.473 nan 8.290 nan 0.000 0.518 220 R N -0.140 120.322 120.500 -0.064 0.000 2.707 220 R HA 0.225 4.566 4.340 0.001 0.000 0.272 220 R C -0.787 175.479 176.300 -0.057 0.000 1.011 220 R CA -0.970 55.086 56.100 -0.073 0.000 0.893 220 R CB 1.702 31.992 30.300 -0.017 0.000 1.233 220 R HN 0.632 nan 8.270 nan 0.000 0.464 221 H N 1.156 120.251 119.070 0.043 0.000 2.771 221 H HA 0.015 4.572 4.556 0.001 0.000 0.364 221 H C 0.597 175.955 175.328 0.050 0.000 1.133 221 H CA 1.282 57.365 56.048 0.059 0.000 1.423 221 H CB 0.949 30.728 29.762 0.029 0.000 1.425 221 H HN 0.884 nan 8.280 nan 0.000 0.606 222 S N 0.000 115.807 115.700 0.178 0.000 2.498 222 S HA 0.000 4.471 4.470 0.001 0.000 0.327 222 S CA 0.000 58.259 58.200 0.098 0.000 1.107 222 S CB 0.000 63.251 63.200 0.084 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517