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 1ndl_1_A DATA FIRST_RESID 2 DATA SEQUENCE AANKERTFIM VKPDGVQRGL VGKIIERFEQ KGFKLVALKF TWASKELLEK DATA SEQUENCE HYADLSARPF FPGLVNYMNS GPVVPMVWEG LNVVKTGRQM LGATNPADSL DATA SEQUENCE PGTIRGDFCI QVGRNIIHGS DAVESAEKEI ALWFNEKELV TWTPAAKDWI DATA SEQUENCE YE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.548 177.584 -0.059 0.000 1.274 2 A CA 0.000 52.000 52.037 -0.062 0.000 0.836 2 A CB 0.000 18.951 19.000 -0.081 0.000 0.831 3 A N 1.562 124.344 122.820 -0.064 0.000 2.119 3 A HA 0.021 4.341 4.320 0.000 0.000 0.216 3 A C 1.218 178.762 177.584 -0.066 0.000 1.152 3 A CA 1.501 53.512 52.037 -0.044 0.000 0.708 3 A CB -0.555 18.430 19.000 -0.024 0.000 0.805 3 A HN 0.847 nan 8.150 nan 0.000 0.460 4 N N -0.416 118.187 118.700 -0.162 0.000 2.467 4 N HA -0.015 4.725 4.740 0.000 0.000 0.184 4 N C 0.856 176.275 175.510 -0.151 0.000 1.106 4 N CA 0.359 53.235 53.050 -0.291 0.000 0.892 4 N CB 0.085 38.185 38.487 -0.644 0.000 0.969 4 N HN 0.396 nan 8.380 nan 0.000 0.454 5 K N 0.982 121.329 120.400 -0.089 0.000 2.358 5 K HA 0.061 4.381 4.320 0.000 0.000 0.197 5 K C 0.086 176.682 176.600 -0.008 0.000 1.025 5 K CA -0.034 56.226 56.287 -0.045 0.000 1.104 5 K CB 0.451 32.920 32.500 -0.050 0.000 0.855 5 K HN 0.276 nan 8.250 nan 0.000 0.531 6 E N 1.948 122.150 120.200 0.005 0.000 2.415 6 E HA -0.002 4.348 4.350 0.000 0.000 0.262 6 E C -0.664 175.953 176.600 0.028 0.000 1.038 6 E CA 0.246 56.658 56.400 0.019 0.000 0.921 6 E CB 0.628 30.344 29.700 0.027 0.000 0.950 6 E HN 0.042 nan 8.360 nan 0.000 0.438 7 R N 1.707 122.224 120.500 0.029 0.000 2.807 7 R HA 0.454 4.794 4.340 0.000 0.000 0.276 7 R C -0.885 175.446 176.300 0.052 0.000 0.979 7 R CA -0.694 55.429 56.100 0.038 0.000 0.928 7 R CB 2.381 32.702 30.300 0.035 0.000 1.191 7 R HN 0.476 nan 8.270 nan 0.000 0.471 8 T N 0.897 115.489 114.554 0.065 0.000 2.896 8 T HA 0.510 4.860 4.350 0.000 0.000 0.297 8 T C -1.833 172.969 174.700 0.169 0.000 1.108 8 T CA -0.550 61.608 62.100 0.096 0.000 1.004 8 T CB 0.958 69.843 68.868 0.029 0.000 1.159 8 T HN 0.351 nan 8.240 nan 0.000 0.499 9 F N 5.075 125.055 119.950 0.050 0.000 2.427 9 F HA 0.747 5.274 4.527 0.000 0.000 0.346 9 F C -1.202 174.631 175.800 0.056 0.000 1.120 9 F CA -1.129 56.917 58.000 0.077 0.000 1.033 9 F CB 0.665 39.747 39.000 0.136 0.000 1.126 9 F HN 0.297 nan 8.300 nan 0.000 0.462 10 I N 7.910 128.135 120.570 -0.575 0.000 2.499 10 I HA 0.411 4.581 4.170 0.000 0.000 0.288 10 I C -0.838 174.850 176.117 -0.715 0.000 1.048 10 I CA -0.671 60.344 61.300 -0.474 0.000 1.062 10 I CB 1.667 39.460 38.000 -0.345 0.000 1.238 10 I HN 0.758 nan 8.210 nan 0.000 0.426 11 M N 6.602 125.883 119.600 -0.532 0.000 2.393 11 M HA 0.563 5.044 4.480 0.000 0.000 0.299 11 M C -1.645 174.539 176.300 -0.194 0.000 1.103 11 M CA -0.643 54.362 55.300 -0.492 0.000 0.910 11 M CB 2.208 34.411 32.600 -0.662 0.000 1.659 11 M HN 0.237 nan 8.290 nan 0.000 0.445 12 V N 5.240 125.065 119.914 -0.147 0.000 2.432 12 V HA 0.327 4.447 4.120 0.000 0.000 0.271 12 V C 0.208 176.264 176.094 -0.064 0.000 1.046 12 V CA -0.560 61.707 62.300 -0.056 0.000 0.945 12 V CB 0.867 32.677 31.823 -0.022 0.000 0.992 12 V HN 0.860 nan 8.190 nan 0.000 0.471 13 K N 5.535 125.921 120.400 -0.023 0.000 2.118 13 K HA 0.248 4.568 4.320 0.000 0.000 0.240 13 K C -1.530 175.033 176.600 -0.062 0.000 1.035 13 K CA -1.348 54.921 56.287 -0.029 0.000 0.899 13 K CB 0.272 32.819 32.500 0.077 0.000 1.085 13 K HN 0.295 nan 8.250 nan 0.000 0.498 14 P HA -0.214 nan 4.420 nan 0.000 0.216 14 P C 0.460 177.732 177.300 -0.046 0.000 1.150 14 P CA 1.417 64.400 63.100 -0.195 0.000 0.837 14 P CB 0.021 31.464 31.700 -0.429 0.000 0.786 15 D N -0.856 119.591 120.400 0.079 0.000 2.178 15 D HA -0.086 4.554 4.640 0.000 0.000 0.202 15 D C 2.195 178.521 176.300 0.044 0.000 0.974 15 D CA 1.489 55.551 54.000 0.103 0.000 0.841 15 D CB -1.420 39.477 40.800 0.162 0.000 0.953 15 D HN 0.162 nan 8.370 nan 0.000 0.478 16 G N 1.103 109.921 108.800 0.029 0.000 2.402 16 G HA2 -0.166 3.794 3.960 0.000 0.000 0.216 16 G HA3 -0.166 3.794 3.960 0.000 0.000 0.216 16 G C 1.904 176.791 174.900 -0.022 0.000 1.162 16 G CA 0.961 46.059 45.100 -0.004 0.000 0.777 16 G HN 0.279 nan 8.290 nan 0.000 0.539 17 V N 0.385 120.294 119.914 -0.008 0.000 2.270 17 V HA -0.170 3.950 4.120 0.000 0.000 0.245 17 V C 2.980 179.072 176.094 -0.002 0.000 1.043 17 V CA 1.802 64.106 62.300 0.008 0.000 1.014 17 V CB -0.430 31.431 31.823 0.063 0.000 0.645 17 V HN 0.299 nan 8.190 nan 0.000 0.447 18 Q N 0.092 119.891 119.800 -0.002 0.000 2.135 18 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 18 Q C 2.220 178.219 176.000 -0.001 0.000 0.981 18 Q CA 1.457 57.263 55.803 0.004 0.000 0.856 18 Q CB -0.279 28.466 28.738 0.013 0.000 0.902 18 Q HN 0.596 nan 8.270 nan 0.000 0.425 19 R N -0.567 119.928 120.500 -0.009 0.000 2.310 19 R HA 0.123 4.463 4.340 0.000 0.000 0.202 19 R C 0.778 177.045 176.300 -0.055 0.000 0.933 19 R CA 0.466 56.553 56.100 -0.022 0.000 1.054 19 R CB 0.227 30.520 30.300 -0.011 0.000 0.985 19 R HN 0.300 nan 8.270 nan 0.000 0.489 20 G N 1.520 110.284 108.800 -0.060 0.000 2.272 20 G HA2 -0.245 3.715 3.960 0.000 0.000 0.280 20 G HA3 -0.245 3.715 3.960 0.000 0.000 0.280 20 G C 0.248 175.070 174.900 -0.131 0.000 1.067 20 G CA -0.105 44.946 45.100 -0.082 0.000 0.902 20 G HN 0.332 nan 8.290 nan 0.000 0.500 21 L N -0.408 120.724 121.223 -0.152 0.000 2.818 21 L HA 0.189 4.529 4.340 0.000 0.000 0.243 21 L C 2.263 179.042 176.870 -0.151 0.000 1.185 21 L CA -0.378 54.320 54.840 -0.237 0.000 0.988 21 L CB 0.465 42.333 42.059 -0.317 0.000 1.292 21 L HN 0.202 nan 8.230 nan 0.000 0.519 22 V N 0.445 120.302 119.914 -0.095 0.000 2.270 22 V HA -0.156 3.964 4.120 0.000 0.000 0.245 22 V C 2.583 178.666 176.094 -0.019 0.000 1.043 22 V CA 2.279 64.550 62.300 -0.049 0.000 1.014 22 V CB -0.876 30.907 31.823 -0.067 0.000 0.645 22 V HN 0.594 nan 8.190 nan 0.000 0.447 23 G N -0.170 108.608 108.800 -0.037 0.000 2.421 23 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 23 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 23 G C 1.661 176.570 174.900 0.015 0.000 1.171 23 G CA 0.887 45.985 45.100 -0.004 0.000 0.775 23 G HN 0.480 nan 8.290 nan 0.000 0.543 24 K N -0.135 120.245 120.400 -0.033 0.000 2.057 24 K HA 0.039 4.359 4.320 0.000 0.000 0.207 24 K C 2.436 179.056 176.600 0.034 0.000 1.049 24 K CA 0.949 57.220 56.287 -0.026 0.000 0.931 24 K CB -0.222 32.179 32.500 -0.165 0.000 0.714 24 K HN 0.331 nan 8.250 nan 0.000 0.440 25 I N 0.975 121.559 120.570 0.024 0.000 2.202 25 I HA -0.268 3.903 4.170 0.000 0.000 0.242 25 I C 2.261 178.514 176.117 0.227 0.000 1.091 25 I CA 1.180 62.557 61.300 0.128 0.000 1.368 25 I CB -0.214 37.846 38.000 0.099 0.000 1.058 25 I HN 0.116 nan 8.210 nan 0.000 0.410 26 I N 0.499 121.198 120.570 0.216 0.000 2.208 26 I HA -0.316 3.854 4.170 0.000 0.000 0.245 26 I C 2.628 178.913 176.117 0.280 0.000 1.097 26 I CA 1.526 63.028 61.300 0.337 0.000 1.363 26 I CB -0.440 37.738 38.000 0.297 0.000 1.051 26 I HN 0.334 nan 8.210 nan 0.000 0.413 27 E N 1.172 121.476 120.200 0.172 0.000 2.118 27 E HA -0.243 4.108 4.350 0.000 0.000 0.195 27 E C 2.364 179.005 176.600 0.068 0.000 0.992 27 E CA 1.073 57.545 56.400 0.120 0.000 0.804 27 E CB 0.080 29.827 29.700 0.078 0.000 0.741 27 E HN 0.367 nan 8.360 nan 0.000 0.458 28 R N -0.584 119.939 120.500 0.038 0.000 2.096 28 R HA -0.143 4.197 4.340 0.000 0.000 0.235 28 R C 2.238 178.387 176.300 -0.251 0.000 1.127 28 R CA 1.302 57.340 56.100 -0.103 0.000 0.968 28 R CB -0.368 29.854 30.300 -0.131 0.000 0.861 28 R HN 0.268 nan 8.270 nan 0.000 0.440 29 F N 0.998 120.779 119.950 -0.282 0.000 2.187 29 F HA -0.058 4.469 4.527 0.000 0.000 0.295 29 F C 2.384 178.018 175.800 -0.277 0.000 1.091 29 F CA 1.074 58.749 58.000 -0.542 0.000 1.308 29 F CB -0.178 37.853 39.000 -1.615 0.000 1.030 29 F HN 0.015 nan 8.300 nan 0.000 0.487 30 E N -0.128 120.135 120.200 0.106 0.000 2.077 30 E HA -0.277 4.073 4.350 0.000 0.000 0.193 30 E C 2.129 178.788 176.600 0.099 0.000 0.989 30 E CA 1.129 57.675 56.400 0.243 0.000 0.800 30 E CB -0.293 29.580 29.700 0.288 0.000 0.746 30 E HN 0.469 nan 8.360 nan 0.000 0.452 31 Q N 1.004 120.820 119.800 0.027 0.000 2.112 31 Q HA -0.267 4.074 4.340 0.000 0.000 0.206 31 Q C 2.072 178.017 176.000 -0.091 0.000 0.987 31 Q CA 1.698 57.485 55.803 -0.027 0.000 0.858 31 Q CB 0.015 28.725 28.738 -0.046 0.000 0.905 31 Q HN -0.085 nan 8.270 nan 0.000 0.420 32 K N -0.990 119.318 120.400 -0.154 0.000 2.209 32 K HA -0.105 4.215 4.320 0.000 0.000 0.204 32 K C 0.947 177.317 176.600 -0.382 0.000 1.048 32 K CA 1.633 57.745 56.287 -0.292 0.000 0.940 32 K CB -0.159 32.113 32.500 -0.379 0.000 0.729 32 K HN 0.413 nan 8.250 nan 0.000 0.451 33 G N -1.806 106.849 108.800 -0.243 0.000 2.184 33 G HA2 -0.189 3.771 3.960 0.000 0.000 0.206 33 G HA3 -0.189 3.771 3.960 0.000 0.000 0.206 33 G C -0.142 174.708 174.900 -0.084 0.000 0.995 33 G CA -0.137 44.846 45.100 -0.195 0.000 0.651 33 G HN 0.128 nan 8.290 nan 0.000 0.511 34 F N 1.338 121.370 119.950 0.136 0.000 2.450 34 F HA 0.515 5.042 4.527 0.000 0.000 0.339 34 F C 1.002 177.085 175.800 0.472 0.000 1.146 34 F CA -0.412 57.761 58.000 0.288 0.000 1.267 34 F CB 0.914 40.082 39.000 0.280 0.000 1.178 34 F HN -0.022 nan 8.300 nan 0.000 0.585 35 K N 3.539 124.352 120.400 0.688 0.000 2.235 35 K HA 0.368 4.688 4.320 0.000 0.000 0.266 35 K C -1.174 175.657 176.600 0.385 0.000 0.980 35 K CA -0.923 55.639 56.287 0.459 0.000 0.849 35 K CB 1.158 33.733 32.500 0.125 0.000 1.098 35 K HN 0.573 nan 8.250 nan 0.000 0.445 36 L N 5.514 126.856 121.223 0.198 0.000 2.410 36 L HA 0.070 4.410 4.340 0.000 0.000 0.273 36 L C 0.109 176.941 176.870 -0.063 0.000 1.144 36 L CA 0.566 55.130 54.840 -0.460 0.000 0.863 36 L CB 1.270 42.983 42.059 -0.576 0.000 1.140 36 L HN 0.600 nan 8.230 nan 0.000 0.463 37 V N 4.506 124.269 119.914 -0.251 0.000 3.307 37 V HA 0.558 4.678 4.120 0.000 0.000 0.244 37 V C 0.549 176.490 176.094 -0.255 0.000 1.196 37 V CA 0.667 62.896 62.300 -0.119 0.000 1.132 37 V CB 0.274 32.032 31.823 -0.108 0.000 0.875 37 V HN 0.925 nan 8.190 nan 0.000 0.468 38 A N 0.299 122.859 122.820 -0.433 0.000 2.594 38 A HA 0.851 5.171 4.320 0.000 0.000 0.295 38 A C -2.023 175.363 177.584 -0.330 0.000 1.071 38 A CA -0.381 51.356 52.037 -0.501 0.000 0.685 38 A CB 2.394 20.716 19.000 -1.130 0.000 1.285 38 A HN 0.246 nan 8.150 nan 0.000 0.405 39 L N 1.145 122.355 121.223 -0.023 0.000 2.592 39 L HA 0.793 5.133 4.340 0.000 0.000 0.258 39 L C -1.075 175.930 176.870 0.225 0.000 0.926 39 L CA -0.131 54.762 54.840 0.087 0.000 0.885 39 L CB 1.913 43.934 42.059 -0.063 0.000 1.380 39 L HN 1.065 nan 8.230 nan 0.000 0.415 40 K N 2.785 123.325 120.400 0.233 0.000 2.597 40 K HA 0.594 4.914 4.320 0.000 0.000 0.282 40 K C -2.005 174.730 176.600 0.226 0.000 0.975 40 K CA -0.784 55.624 56.287 0.203 0.000 0.867 40 K CB 1.621 34.228 32.500 0.178 0.000 1.465 40 K HN 0.321 nan 8.250 nan 0.000 0.417 41 F N 1.477 121.449 119.950 0.035 0.000 2.426 41 F HA 0.652 5.179 4.527 0.000 0.000 0.348 41 F C -0.820 175.006 175.800 0.043 0.000 1.124 41 F CA -0.015 57.997 58.000 0.020 0.000 1.008 41 F CB 2.021 41.031 39.000 0.016 0.000 1.139 41 F HN 0.761 nan 8.300 nan 0.000 0.452 42 T N 5.335 119.699 114.554 -0.316 0.000 2.792 42 T HA 0.265 4.615 4.350 0.000 0.000 0.303 42 T C -2.363 172.192 174.700 -0.241 0.000 1.310 42 T CA -0.477 61.492 62.100 -0.219 0.000 1.007 42 T CB 0.880 69.740 68.868 -0.014 0.000 1.335 42 T HN 0.581 nan 8.240 nan 0.000 0.504 43 W N 3.455 124.613 121.300 -0.236 0.000 2.329 43 W HA 0.714 5.375 4.660 0.000 0.000 0.312 43 W C -0.330 176.128 176.519 -0.102 0.000 1.054 43 W CA -1.133 56.102 57.345 -0.183 0.000 1.245 43 W CB 0.645 30.004 29.460 -0.169 0.000 1.255 43 W HN 0.879 nan 8.180 nan 0.000 0.436 44 A N 4.537 127.461 122.820 0.173 0.000 2.328 44 A HA 0.449 4.769 4.320 0.000 0.000 0.284 44 A C 0.393 178.065 177.584 0.146 0.000 1.160 44 A CA -0.228 51.880 52.037 0.118 0.000 0.818 44 A CB 0.325 19.421 19.000 0.160 0.000 1.087 44 A HN 0.627 nan 8.150 nan 0.000 0.504 45 S N 2.494 118.205 115.700 0.018 0.000 2.593 45 S HA 0.198 4.668 4.470 0.000 0.000 0.269 45 S C 0.834 175.430 174.600 -0.007 0.000 1.334 45 S CA -0.290 57.912 58.200 0.002 0.000 1.015 45 S CB 0.822 63.988 63.200 -0.057 0.000 0.912 45 S HN 0.666 nan 8.310 nan 0.000 0.541 46 K N 0.987 121.393 120.400 0.009 0.000 2.097 46 K HA -0.176 4.144 4.320 0.000 0.000 0.206 46 K C 2.136 178.740 176.600 0.008 0.000 1.049 46 K CA 1.635 57.931 56.287 0.015 0.000 0.933 46 K CB -0.293 32.216 32.500 0.014 0.000 0.717 46 K HN 0.870 nan 8.250 nan 0.000 0.442 47 E N 1.258 121.448 120.200 -0.017 0.000 2.058 47 E HA -0.228 4.122 4.350 0.000 0.000 0.194 47 E C 2.105 178.665 176.600 -0.067 0.000 0.997 47 E CA 1.012 57.396 56.400 -0.027 0.000 0.801 47 E CB -0.018 29.654 29.700 -0.046 0.000 0.746 47 E HN 0.115 nan 8.360 nan 0.000 0.450 48 L N 1.104 122.242 121.223 -0.142 0.000 2.046 48 L HA -0.156 4.184 4.340 0.000 0.000 0.208 48 L C 2.224 178.962 176.870 -0.221 0.000 1.077 48 L CA 1.591 56.258 54.840 -0.289 0.000 0.747 48 L CB -0.549 41.218 42.059 -0.488 0.000 0.896 48 L HN 0.227 nan 8.230 nan 0.000 0.432 49 L N -0.777 120.398 121.223 -0.080 0.000 2.141 49 L HA -0.174 4.167 4.340 0.000 0.000 0.209 49 L C 2.416 179.416 176.870 0.217 0.000 1.094 49 L CA 1.218 56.117 54.840 0.098 0.000 0.763 49 L CB -0.583 41.578 42.059 0.171 0.000 0.908 49 L HN 0.329 nan 8.230 nan 0.000 0.437 50 E N 0.128 120.434 120.200 0.177 0.000 2.204 50 E HA -0.171 4.179 4.350 0.000 0.000 0.194 50 E C 2.056 178.796 176.600 0.234 0.000 0.989 50 E CA 0.799 57.393 56.400 0.323 0.000 0.824 50 E CB 0.142 30.009 29.700 0.278 0.000 0.756 50 E HN 0.444 nan 8.360 nan 0.000 0.477 51 K N -0.561 119.891 120.400 0.085 0.000 2.137 51 K HA -0.097 4.223 4.320 0.000 0.000 0.202 51 K C 2.009 178.613 176.600 0.008 0.000 1.052 51 K CA 0.934 57.231 56.287 0.017 0.000 0.961 51 K CB -0.114 32.346 32.500 -0.066 0.000 0.741 51 K HN 0.157 nan 8.250 nan 0.000 0.452 52 H N -0.328 118.680 119.070 -0.104 0.000 2.357 52 H HA -0.118 4.439 4.556 0.000 0.000 0.301 52 H C 0.638 175.825 175.328 -0.235 0.000 1.082 52 H CA 1.650 57.576 56.048 -0.204 0.000 1.342 52 H CB 0.185 29.802 29.762 -0.242 0.000 1.389 52 H HN 0.130 nan 8.280 nan 0.000 0.511 53 Y N -0.246 120.220 120.300 0.276 0.000 2.571 53 Y HA 0.395 4.945 4.550 0.000 0.000 0.275 53 Y C 1.971 178.038 175.900 0.279 0.000 1.179 53 Y CA 0.119 58.415 58.100 0.327 0.000 1.242 53 Y CB -0.407 38.349 38.460 0.495 0.000 1.126 53 Y HN 0.359 nan 8.280 nan 0.000 0.524 54 A N 0.342 123.291 122.820 0.215 0.000 1.909 54 A HA -0.302 4.018 4.320 0.000 0.000 0.221 54 A C 2.010 179.572 177.584 -0.037 0.000 1.223 54 A CA 2.530 54.594 52.037 0.046 0.000 0.658 54 A CB -0.602 18.402 19.000 0.007 0.000 0.831 54 A HN 0.367 nan 8.150 nan 0.000 0.462 55 D N -0.325 120.088 120.400 0.022 0.000 2.228 55 D HA -0.118 4.522 4.640 0.000 0.000 0.203 55 D C 1.551 177.839 176.300 -0.019 0.000 0.988 55 D CA 1.098 55.102 54.000 0.008 0.000 0.864 55 D CB -0.281 40.553 40.800 0.058 0.000 0.928 55 D HN 0.544 nan 8.370 nan 0.000 0.469 56 L N 0.210 121.442 121.223 0.015 0.000 2.592 56 L HA 0.084 4.424 4.340 0.000 0.000 0.227 56 L C 2.077 178.684 176.870 -0.438 0.000 1.127 56 L CA -0.072 54.747 54.840 -0.035 0.000 0.884 56 L CB 0.040 42.271 42.059 0.287 0.000 1.065 56 L HN -0.161 nan 8.230 nan 0.000 0.457 57 S N 1.220 116.448 115.700 -0.786 0.000 2.389 57 S HA -0.309 4.161 4.470 0.000 0.000 0.231 57 S C 2.188 176.386 174.600 -0.669 0.000 1.052 57 S CA 1.830 59.283 58.200 -1.246 0.000 1.053 57 S CB -0.187 62.581 63.200 -0.721 0.000 0.886 57 S HN 0.596 nan 8.310 nan 0.000 0.456 58 A N 1.377 123.968 122.820 -0.380 0.000 2.067 58 A HA 0.062 4.382 4.320 0.000 0.000 0.217 58 A C 0.988 178.436 177.584 -0.225 0.000 1.156 58 A CA 0.269 52.165 52.037 -0.235 0.000 0.683 58 A CB -0.081 18.826 19.000 -0.155 0.000 0.808 58 A HN 0.238 nan 8.150 nan 0.000 0.455 59 R N 0.299 120.604 120.500 -0.324 0.000 2.640 59 R HA 0.104 4.444 4.340 0.000 0.000 0.270 59 R C -1.779 174.299 176.300 -0.371 0.000 1.024 59 R CA -1.787 54.030 56.100 -0.471 0.000 1.085 59 R CB -0.514 29.051 30.300 -1.224 0.000 0.963 59 R HN 0.207 nan 8.270 nan 0.000 0.426 60 P HA -0.131 nan 4.420 nan 0.000 0.218 60 P C 0.996 178.302 177.300 0.010 0.000 1.149 60 P CA 1.367 64.436 63.100 -0.052 0.000 0.817 60 P CB -0.125 31.596 31.700 0.035 0.000 0.785 61 F N -3.206 116.795 119.950 0.085 0.000 2.710 61 F HA 0.176 4.703 4.527 0.000 0.000 0.298 61 F C 2.016 177.859 175.800 0.071 0.000 1.137 61 F CA -0.620 57.415 58.000 0.058 0.000 1.444 61 F CB -1.680 37.338 39.000 0.030 0.000 1.111 61 F HN -0.260 nan 8.300 nan 0.000 0.580 62 F N 3.957 123.721 119.950 -0.310 0.000 2.039 62 F HA -0.225 4.302 4.527 0.000 0.000 0.296 62 F C -0.453 175.348 175.800 0.003 0.000 1.119 62 F CA 2.356 60.260 58.000 -0.160 0.000 1.211 62 F CB -1.915 36.963 39.000 -0.203 0.000 0.956 62 F HN -0.080 nan 8.300 nan 0.000 0.496 63 P HA -0.113 nan 4.420 nan 0.000 0.218 63 P C 1.778 179.027 177.300 -0.085 0.000 1.148 63 P CA 2.291 65.326 63.100 -0.107 0.000 0.822 63 P CB -0.715 31.006 31.700 0.036 0.000 0.784 64 G N 0.348 109.147 108.800 -0.001 0.000 2.402 64 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 64 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 64 G C 1.520 176.437 174.900 0.028 0.000 1.162 64 G CA 0.650 45.773 45.100 0.038 0.000 0.777 64 G HN 0.250 nan 8.290 nan 0.000 0.539 65 L N 0.934 122.153 121.223 -0.008 0.000 1.989 65 L HA -0.052 4.288 4.340 0.000 0.000 0.211 65 L C 2.906 179.720 176.870 -0.092 0.000 1.071 65 L CA 1.641 56.447 54.840 -0.057 0.000 0.749 65 L CB -0.648 41.333 42.059 -0.130 0.000 0.890 65 L HN 0.080 nan 8.230 nan 0.000 0.431 66 V N 0.397 120.167 119.914 -0.240 0.000 2.343 66 V HA -0.279 3.841 4.120 0.000 0.000 0.247 66 V C 2.424 178.494 176.094 -0.040 0.000 1.051 66 V CA 1.901 64.103 62.300 -0.164 0.000 1.036 66 V CB -0.990 30.633 31.823 -0.334 0.000 0.654 66 V HN 0.526 nan 8.190 nan 0.000 0.451 67 N N -0.655 118.034 118.700 -0.017 0.000 2.142 67 N HA -0.179 4.561 4.740 0.000 0.000 0.186 67 N C 1.764 177.318 175.510 0.073 0.000 1.023 67 N CA 1.675 54.749 53.050 0.039 0.000 0.852 67 N CB -0.459 38.056 38.487 0.047 0.000 0.998 67 N HN 0.643 nan 8.380 nan 0.000 0.424 68 Y N 1.538 121.832 120.300 -0.009 0.000 2.114 68 Y HA -0.066 4.485 4.550 0.000 0.000 0.284 68 Y C 2.127 178.027 175.900 0.000 0.000 1.143 68 Y CA 1.498 59.595 58.100 -0.004 0.000 1.135 68 Y CB -0.314 38.134 38.460 -0.019 0.000 0.980 68 Y HN -0.077 nan 8.280 nan 0.000 0.499 69 M N 0.514 120.008 119.600 -0.178 0.000 2.446 69 M HA -0.191 4.289 4.480 0.000 0.000 0.263 69 M C 1.503 177.691 176.300 -0.187 0.000 1.066 69 M CA 1.287 56.454 55.300 -0.221 0.000 1.087 69 M CB -1.194 31.452 32.600 0.076 0.000 1.406 69 M HN 0.522 nan 8.290 nan 0.000 0.459 70 N N 0.375 119.024 118.700 -0.086 0.000 2.230 70 N HA -0.018 4.722 4.740 0.000 0.000 0.202 70 N C 1.021 176.623 175.510 0.155 0.000 1.119 70 N CA 0.355 53.451 53.050 0.077 0.000 0.851 70 N CB 0.490 39.054 38.487 0.128 0.000 0.990 70 N HN 0.272 nan 8.380 nan 0.000 0.497 71 S N -1.260 114.385 115.700 -0.093 0.000 2.558 71 S HA 0.295 4.765 4.470 0.000 0.000 0.217 71 S C 0.782 175.277 174.600 -0.175 0.000 0.975 71 S CA 0.006 58.206 58.200 -0.001 0.000 0.912 71 S CB 0.550 63.742 63.200 -0.013 0.000 0.776 71 S HN 0.276 nan 8.310 nan 0.000 0.526 72 G N 1.086 109.478 108.800 -0.680 0.000 2.608 72 G HA2 0.586 4.546 3.960 0.000 0.000 0.291 72 G HA3 0.586 4.546 3.960 0.000 0.000 0.291 72 G C -3.528 170.493 174.900 -1.466 0.000 1.425 72 G CA -1.346 43.088 45.100 -1.110 0.000 0.787 72 G HN 0.060 nan 8.290 nan 0.000 0.484 73 P HA 0.463 nan 4.420 nan 0.000 0.274 73 P C -0.067 176.929 177.300 -0.507 0.000 1.246 73 P CA -0.243 62.304 63.100 -0.920 0.000 0.795 73 P CB 1.571 32.753 31.700 -0.864 0.000 1.006 74 V N -2.024 117.663 119.914 -0.378 0.000 3.160 74 V HA 0.639 4.759 4.120 0.000 0.000 0.310 74 V C -0.776 175.294 176.094 -0.039 0.000 1.181 74 V CA -1.040 61.158 62.300 -0.171 0.000 1.047 74 V CB 2.058 33.775 31.823 -0.176 0.000 1.068 74 V HN 0.196 nan 8.190 nan 0.000 0.441 75 V N 2.765 122.671 119.914 -0.012 0.000 2.276 75 V HA 0.456 4.576 4.120 0.000 0.000 0.268 75 V C -2.510 173.521 176.094 -0.105 0.000 1.032 75 V CA -1.337 60.989 62.300 0.044 0.000 0.810 75 V CB 1.036 32.916 31.823 0.095 0.000 1.060 75 V HN 0.891 nan 8.190 nan 0.000 0.446 76 P HA 0.502 nan 4.420 nan 0.000 0.279 76 P C -0.708 176.623 177.300 0.053 0.000 1.239 76 P CA -0.218 62.739 63.100 -0.239 0.000 0.789 76 P CB 1.062 32.675 31.700 -0.145 0.000 0.933 77 M N 0.618 120.162 119.600 -0.093 0.000 2.644 77 M HA 0.621 5.101 4.480 0.000 0.000 0.273 77 M C -1.536 174.654 176.300 -0.184 0.000 1.253 77 M CA -1.291 53.962 55.300 -0.079 0.000 0.852 77 M CB 2.128 34.591 32.600 -0.229 0.000 1.708 77 M HN -0.159 nan 8.290 nan 0.000 0.471 78 V N 1.104 120.779 119.914 -0.398 0.000 2.483 78 V HA 0.520 4.640 4.120 0.000 0.000 0.297 78 V C -1.681 174.180 176.094 -0.388 0.000 1.027 78 V CA -0.182 61.953 62.300 -0.274 0.000 0.855 78 V CB 1.699 33.334 31.823 -0.313 0.000 0.995 78 V HN 0.847 nan 8.190 nan 0.000 0.424 79 W N 2.390 123.592 121.300 -0.163 0.000 2.627 79 W HA 0.702 5.362 4.660 0.000 0.000 0.339 79 W C 0.148 176.617 176.519 -0.084 0.000 1.058 79 W CA -0.374 56.894 57.345 -0.128 0.000 1.223 79 W CB 1.466 30.772 29.460 -0.256 0.000 1.389 79 W HN 0.501 nan 8.180 nan 0.000 0.541 80 E N 1.205 121.560 120.200 0.258 0.000 2.288 80 E HA 0.728 5.078 4.350 0.000 0.000 0.268 80 E C -0.236 176.540 176.600 0.293 0.000 0.885 80 E CA -0.702 55.799 56.400 0.169 0.000 0.767 80 E CB 1.947 31.708 29.700 0.103 0.000 1.220 80 E HN 0.654 nan 8.360 nan 0.000 0.427 81 G N 1.750 110.698 108.800 0.248 0.000 2.339 81 G HA2 0.156 4.117 3.960 0.000 0.000 0.302 81 G HA3 0.156 4.117 3.960 0.000 0.000 0.302 81 G C -1.691 173.423 174.900 0.355 0.000 1.425 81 G CA -0.950 44.428 45.100 0.463 0.000 0.899 81 G HN 0.549 nan 8.290 nan 0.000 0.619 82 L N 0.951 122.421 121.223 0.412 0.000 2.601 82 L HA 0.319 4.659 4.340 0.000 0.000 0.277 82 L C 1.148 178.199 176.870 0.301 0.000 1.219 82 L CA 1.363 56.370 54.840 0.278 0.000 0.915 82 L CB -0.719 41.557 42.059 0.361 0.000 1.160 82 L HN 0.832 nan 8.230 nan 0.000 0.494 83 N N 1.866 120.668 118.700 0.171 0.000 2.693 83 N HA -0.251 4.489 4.740 0.000 0.000 0.249 83 N C 1.059 176.638 175.510 0.115 0.000 1.119 83 N CA 0.761 53.892 53.050 0.135 0.000 0.717 83 N CB -0.743 37.829 38.487 0.141 0.000 1.071 83 N HN 0.539 nan 8.380 nan 0.000 0.555 84 V N -0.756 119.177 119.914 0.032 0.000 2.407 84 V HA -0.213 3.907 4.120 0.000 0.000 0.248 84 V C 1.890 177.900 176.094 -0.139 0.000 1.055 84 V CA 2.196 64.337 62.300 -0.265 0.000 1.049 84 V CB -0.076 31.468 31.823 -0.466 0.000 0.662 84 V HN 0.354 nan 8.190 nan 0.000 0.455 85 V N 0.056 119.948 119.914 -0.038 0.000 2.233 85 V HA -0.320 3.800 4.120 0.000 0.000 0.247 85 V C 2.463 178.562 176.094 0.009 0.000 1.050 85 V CA 2.781 65.079 62.300 -0.003 0.000 1.010 85 V CB -0.717 31.120 31.823 0.025 0.000 0.637 85 V HN 0.587 nan 8.190 nan 0.000 0.444 86 K N -0.650 119.765 120.400 0.025 0.000 2.001 86 K HA -0.166 4.154 4.320 0.000 0.000 0.208 86 K C 2.219 178.846 176.600 0.044 0.000 1.048 86 K CA 1.958 58.266 56.287 0.036 0.000 0.932 86 K CB -0.328 32.198 32.500 0.044 0.000 0.715 86 K HN 0.505 nan 8.250 nan 0.000 0.437 87 T N 0.026 114.623 114.554 0.072 0.000 2.746 87 T HA -0.107 4.243 4.350 0.000 0.000 0.267 87 T C 1.758 176.502 174.700 0.074 0.000 1.039 87 T CA 1.343 63.512 62.100 0.114 0.000 1.142 87 T CB -0.565 68.480 68.868 0.295 0.000 0.866 87 T HN 0.515 nan 8.240 nan 0.000 0.444 88 G N 1.647 110.466 108.800 0.031 0.000 2.440 88 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 88 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 88 G C 1.740 176.679 174.900 0.066 0.000 1.154 88 G CA 0.386 45.534 45.100 0.081 0.000 0.767 88 G HN 0.364 nan 8.290 nan 0.000 0.552 89 R N -0.117 120.403 120.500 0.034 0.000 2.096 89 R HA -0.087 4.253 4.340 0.000 0.000 0.235 89 R C 2.637 178.944 176.300 0.012 0.000 1.127 89 R CA 1.497 57.609 56.100 0.020 0.000 0.968 89 R CB -0.470 29.839 30.300 0.016 0.000 0.861 89 R HN 0.539 nan 8.270 nan 0.000 0.440 90 Q N 0.455 120.260 119.800 0.009 0.000 2.050 90 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 90 Q C 2.135 178.117 176.000 -0.030 0.000 0.980 90 Q CA 1.515 57.315 55.803 -0.005 0.000 0.840 90 Q CB 0.030 28.770 28.738 0.003 0.000 0.898 90 Q HN 0.293 nan 8.270 nan 0.000 0.424 91 M N 0.095 119.661 119.600 -0.056 0.000 2.202 91 M HA -0.195 4.285 4.480 0.000 0.000 0.262 91 M C 2.025 178.276 176.300 -0.082 0.000 1.063 91 M CA 1.220 56.444 55.300 -0.127 0.000 1.097 91 M CB -0.118 32.304 32.600 -0.296 0.000 1.382 91 M HN 0.286 nan 8.290 nan 0.000 0.413 92 L N -0.734 120.478 121.223 -0.019 0.000 2.131 92 L HA 0.117 4.457 4.340 0.000 0.000 0.206 92 L C 1.272 178.149 176.870 0.012 0.000 1.087 92 L CA 0.602 55.456 54.840 0.024 0.000 0.767 92 L CB -0.878 41.211 42.059 0.050 0.000 0.917 92 L HN 0.543 nan 8.230 nan 0.000 0.441 93 G N -0.619 108.180 108.800 -0.001 0.000 2.549 93 G HA2 -0.030 3.930 3.960 0.000 0.000 0.404 93 G HA3 -0.030 3.930 3.960 0.000 0.000 0.404 93 G C -0.390 174.514 174.900 0.005 0.000 1.292 93 G CA -0.528 44.569 45.100 -0.005 0.000 0.935 93 G HN 0.420 nan 8.290 nan 0.000 0.512 94 A N -1.002 121.820 122.820 0.004 0.000 2.406 94 A HA 0.647 4.967 4.320 0.000 0.000 0.243 94 A C 1.762 179.356 177.584 0.017 0.000 1.082 94 A CA 1.418 53.461 52.037 0.009 0.000 0.786 94 A CB 0.119 19.121 19.000 0.004 0.000 1.029 94 A HN 1.646 nan 8.150 nan 0.000 0.495 95 T N 0.922 115.490 114.554 0.023 0.000 2.720 95 T HA -0.109 4.241 4.350 0.000 0.000 0.268 95 T C 1.089 175.801 174.700 0.021 0.000 1.037 95 T CA 1.663 63.782 62.100 0.033 0.000 1.144 95 T CB -0.294 68.600 68.868 0.042 0.000 0.864 95 T HN 0.665 nan 8.240 nan 0.000 0.444 96 N N 1.589 120.294 118.700 0.009 0.000 2.406 96 N HA 0.127 4.867 4.740 0.000 0.000 0.251 96 N C -2.204 173.306 175.510 -0.000 0.000 1.069 96 N CA -2.173 50.876 53.050 -0.002 0.000 0.947 96 N CB 1.695 40.177 38.487 -0.009 0.000 1.111 96 N HN -0.020 nan 8.380 nan 0.000 0.497 97 P HA -0.124 nan 4.420 nan 0.000 0.217 97 P C 0.716 178.011 177.300 -0.008 0.000 1.148 97 P CA 1.260 64.362 63.100 0.002 0.000 0.828 97 P CB 0.209 31.916 31.700 0.010 0.000 0.783 98 A N -0.696 122.118 122.820 -0.010 0.000 2.070 98 A HA -0.175 4.145 4.320 0.000 0.000 0.220 98 A C 1.756 179.332 177.584 -0.014 0.000 1.159 98 A CA 1.800 53.828 52.037 -0.013 0.000 0.656 98 A CB -0.991 18.001 19.000 -0.014 0.000 0.800 98 A HN 0.083 nan 8.150 nan 0.000 0.453 99 D N -0.654 119.739 120.400 -0.012 0.000 2.367 99 D HA 0.129 4.769 4.640 0.000 0.000 0.207 99 D C -0.002 176.290 176.300 -0.013 0.000 1.034 99 D CA 0.259 54.253 54.000 -0.011 0.000 0.861 99 D CB 0.253 41.050 40.800 -0.006 0.000 0.943 99 D HN 0.207 nan 8.370 nan 0.000 0.515 100 S N 0.804 116.495 115.700 -0.015 0.000 2.523 100 S HA 0.291 4.761 4.470 0.000 0.000 0.275 100 S C 0.486 175.066 174.600 -0.034 0.000 1.281 100 S CA -0.479 57.709 58.200 -0.021 0.000 1.050 100 S CB 1.060 64.249 63.200 -0.018 0.000 0.937 100 S HN 0.106 nan 8.310 nan 0.000 0.492 101 L N 4.069 125.269 121.223 -0.038 0.000 2.418 101 L HA 0.368 4.708 4.340 0.000 0.000 0.265 101 L C -2.216 174.613 176.870 -0.069 0.000 1.143 101 L CA -2.392 52.419 54.840 -0.048 0.000 0.809 101 L CB 0.115 42.149 42.059 -0.041 0.000 1.124 101 L HN 0.297 nan 8.230 nan 0.000 0.456 102 P HA 0.054 nan 4.420 nan 0.000 0.265 102 P C 0.669 177.907 177.300 -0.104 0.000 1.193 102 P CA 0.691 63.729 63.100 -0.103 0.000 0.765 102 P CB 0.695 32.343 31.700 -0.088 0.000 0.823 103 G N 1.166 109.884 108.800 -0.137 0.000 2.213 103 G HA2 -0.191 3.769 3.960 0.000 0.000 0.226 103 G HA3 -0.191 3.769 3.960 0.000 0.000 0.226 103 G C 0.299 175.123 174.900 -0.127 0.000 0.992 103 G CA 0.219 45.244 45.100 -0.126 0.000 0.632 103 G HN 0.835 nan 8.290 nan 0.000 0.511 104 T N -0.945 113.537 114.554 -0.120 0.000 2.918 104 T HA 0.718 5.068 4.350 0.000 0.000 0.283 104 T C 1.722 176.367 174.700 -0.092 0.000 1.001 104 T CA -0.132 61.912 62.100 -0.092 0.000 1.041 104 T CB 1.760 70.591 68.868 -0.061 0.000 1.028 104 T HN 0.217 nan 8.240 nan 0.000 0.511 105 I N 0.746 121.307 120.570 -0.015 0.000 2.118 105 I HA -0.191 3.979 4.170 0.000 0.000 0.241 105 I C 3.080 179.271 176.117 0.123 0.000 1.070 105 I CA 1.462 62.834 61.300 0.120 0.000 1.327 105 I CB -0.293 37.807 38.000 0.167 0.000 1.034 105 I HN 0.684 nan 8.210 nan 0.000 0.405 106 R N 0.424 120.963 120.500 0.064 0.000 2.073 106 R HA -0.055 4.285 4.340 0.000 0.000 0.229 106 R C 2.440 178.737 176.300 -0.006 0.000 1.120 106 R CA 1.267 57.401 56.100 0.057 0.000 0.967 106 R CB -0.744 29.583 30.300 0.046 0.000 0.862 106 R HN 0.464 nan 8.270 nan 0.000 0.436 107 G N 1.657 110.424 108.800 -0.055 0.000 2.476 107 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 107 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 107 G C 0.844 175.650 174.900 -0.156 0.000 1.164 107 G CA 1.214 46.261 45.100 -0.089 0.000 0.768 107 G HN 0.238 nan 8.290 nan 0.000 0.560 108 D N -0.191 120.030 120.400 -0.298 0.000 2.234 108 D HA 0.040 4.680 4.640 0.000 0.000 0.205 108 D C 1.488 177.445 176.300 -0.572 0.000 0.962 108 D CA 0.566 54.235 54.000 -0.552 0.000 0.855 108 D CB -0.091 40.128 40.800 -0.968 0.000 0.951 108 D HN 0.403 nan 8.370 nan 0.000 0.500 109 F N -0.087 119.861 119.950 -0.004 0.000 2.706 109 F HA 0.212 4.739 4.527 0.000 0.000 0.313 109 F C 0.892 176.695 175.800 0.005 0.000 1.096 109 F CA -0.805 57.196 58.000 0.002 0.000 1.219 109 F CB 0.117 39.122 39.000 0.007 0.000 1.051 109 F HN -0.017 nan 8.300 nan 0.000 0.568 110 C N -1.996 117.387 119.300 0.138 0.000 3.332 110 C HA 0.724 5.184 4.460 0.000 0.000 0.329 110 C C 0.722 175.738 174.990 0.043 0.000 1.434 110 C CA -0.844 58.229 59.018 0.092 0.000 1.314 110 C CB 1.076 28.875 27.740 0.099 0.000 1.664 110 C HN 0.240 nan 8.230 nan 0.000 0.457 111 I N -0.330 120.256 120.570 0.027 0.000 4.228 111 I HA 0.215 4.385 4.170 0.000 0.000 0.298 111 I C 0.749 176.864 176.117 -0.004 0.000 1.206 111 I CA 0.211 61.515 61.300 0.007 0.000 1.322 111 I CB 0.006 38.009 38.000 0.005 0.000 1.411 111 I HN 0.759 nan 8.210 nan 0.000 0.454 112 Q N 1.249 121.042 119.800 -0.011 0.000 2.245 112 Q HA 0.236 4.576 4.340 0.000 0.000 0.256 112 Q C 0.789 176.769 176.000 -0.034 0.000 0.942 112 Q CA -0.198 55.587 55.803 -0.029 0.000 0.896 112 Q CB 2.943 31.654 28.738 -0.045 0.000 1.272 112 Q HN 0.087 nan 8.270 nan 0.000 0.442 113 V N 3.879 123.767 119.914 -0.043 0.000 2.332 113 V HA -0.197 3.923 4.120 0.000 0.000 0.248 113 V C 1.571 177.627 176.094 -0.063 0.000 1.055 113 V CA 2.818 65.091 62.300 -0.045 0.000 1.038 113 V CB -0.555 31.235 31.823 -0.055 0.000 0.651 113 V HN 1.036 nan 8.190 nan 0.000 0.450 114 G N -0.300 108.435 108.800 -0.108 0.000 2.471 114 G HA2 -0.124 3.836 3.960 0.000 0.000 0.219 114 G HA3 -0.124 3.836 3.960 0.000 0.000 0.219 114 G C 1.002 175.767 174.900 -0.226 0.000 1.125 114 G CA 0.164 45.157 45.100 -0.178 0.000 0.775 114 G HN 0.443 nan 8.290 nan 0.000 0.548 115 R N 0.786 121.209 120.500 -0.127 0.000 2.681 115 R HA 0.137 4.477 4.340 0.000 0.000 0.277 115 R C -0.328 175.983 176.300 0.017 0.000 1.563 115 R CA -0.414 55.647 56.100 -0.065 0.000 1.673 115 R CB 0.171 30.429 30.300 -0.070 0.000 1.258 115 R HN 0.404 nan 8.270 nan 0.000 0.650 116 N N 1.866 120.595 118.700 0.049 0.000 2.380 116 N HA 0.002 4.743 4.740 0.000 0.000 0.255 116 N C 1.253 176.820 175.510 0.095 0.000 1.158 116 N CA -0.271 52.820 53.050 0.067 0.000 0.878 116 N CB -0.446 38.075 38.487 0.056 0.000 1.138 116 N HN 0.615 nan 8.380 nan 0.000 0.509 117 I N -3.776 116.855 120.570 0.102 0.000 3.528 117 I HA -0.418 3.752 4.170 0.000 0.000 0.190 117 I C -0.173 175.995 176.117 0.085 0.000 0.503 117 I CA 1.588 62.943 61.300 0.093 0.000 1.243 117 I CB -1.028 37.022 38.000 0.082 0.000 1.045 117 I HN 0.309 nan 8.210 nan 0.000 0.290 118 I N -0.576 120.053 120.570 0.098 0.000 3.174 118 I HA 0.605 4.775 4.170 0.000 0.000 0.313 118 I C -0.772 175.424 176.117 0.131 0.000 1.155 118 I CA -0.978 60.374 61.300 0.086 0.000 0.977 118 I CB 2.238 40.285 38.000 0.079 0.000 1.248 118 I HN 0.277 nan 8.210 nan 0.000 0.453 119 H N 2.796 121.872 119.070 0.011 0.000 2.679 119 H HA 0.761 5.317 4.556 0.000 0.000 0.360 119 H C -1.046 174.295 175.328 0.022 0.000 1.105 119 H CA -0.360 55.724 56.048 0.059 0.000 1.196 119 H CB 2.036 31.851 29.762 0.089 0.000 1.636 119 H HN 0.697 nan 8.280 nan 0.000 0.531 120 G N 2.462 110.824 108.800 -0.730 0.000 2.662 120 G HA2 0.405 4.365 3.960 0.000 0.000 0.302 120 G HA3 0.405 4.365 3.960 0.000 0.000 0.302 120 G C -1.007 173.632 174.900 -0.435 0.000 1.389 120 G CA -0.817 44.039 45.100 -0.405 0.000 0.998 120 G HN 0.679 nan 8.290 nan 0.000 0.502 121 S N 0.943 116.597 115.700 -0.076 0.000 2.558 121 S HA 0.027 4.497 4.470 0.000 0.000 0.288 121 S C 1.015 175.633 174.600 0.031 0.000 1.318 121 S CA -0.271 57.981 58.200 0.088 0.000 1.056 121 S CB 1.323 64.629 63.200 0.177 0.000 0.853 121 S HN 0.664 nan 8.310 nan 0.000 0.505 122 D N 1.134 121.573 120.400 0.066 0.000 2.144 122 D HA 0.128 4.768 4.640 0.000 0.000 0.199 122 D C 0.598 176.929 176.300 0.052 0.000 0.984 122 D CA 1.276 55.313 54.000 0.062 0.000 0.834 122 D CB 0.131 40.982 40.800 0.086 0.000 0.955 122 D HN 0.669 nan 8.370 nan 0.000 0.465 123 A N -1.862 120.993 122.820 0.058 0.000 2.540 123 A HA 0.360 4.680 4.320 0.000 0.000 0.291 123 A C 0.849 178.465 177.584 0.053 0.000 1.083 123 A CA -0.297 51.769 52.037 0.049 0.000 0.650 123 A CB 0.277 19.304 19.000 0.044 0.000 1.292 123 A HN -0.160 nan 8.150 nan 0.000 0.435 124 V N 0.470 120.410 119.914 0.043 0.000 2.332 124 V HA -0.222 3.898 4.120 0.000 0.000 0.248 124 V C 2.343 178.462 176.094 0.041 0.000 1.055 124 V CA 2.987 65.311 62.300 0.041 0.000 1.038 124 V CB -0.967 30.875 31.823 0.032 0.000 0.651 124 V HN 0.947 nan 8.190 nan 0.000 0.450 125 E N 0.919 121.141 120.200 0.036 0.000 2.047 125 E HA -0.142 4.208 4.350 0.000 0.000 0.191 125 E C 2.370 178.990 176.600 0.034 0.000 0.987 125 E CA 1.568 57.987 56.400 0.031 0.000 0.799 125 E CB -0.562 29.154 29.700 0.025 0.000 0.752 125 E HN 0.746 nan 8.360 nan 0.000 0.449 126 S N 0.583 116.309 115.700 0.043 0.000 2.428 126 S HA 0.060 4.530 4.470 0.000 0.000 0.230 126 S C 2.184 176.824 174.600 0.065 0.000 1.014 126 S CA 0.588 58.815 58.200 0.045 0.000 0.957 126 S CB -0.246 62.986 63.200 0.054 0.000 0.784 126 S HN 0.288 nan 8.310 nan 0.000 0.499 127 A N 1.934 124.807 122.820 0.088 0.000 1.902 127 A HA -0.087 4.233 4.320 0.000 0.000 0.217 127 A C 2.150 179.790 177.584 0.093 0.000 1.181 127 A CA 1.557 53.669 52.037 0.125 0.000 0.623 127 A CB -0.706 18.365 19.000 0.119 0.000 0.818 127 A HN 0.580 nan 8.150 nan 0.000 0.443 128 E N -0.562 119.675 120.200 0.062 0.000 2.106 128 E HA -0.177 4.173 4.350 0.000 0.000 0.192 128 E C 2.131 178.751 176.600 0.033 0.000 0.984 128 E CA 1.281 57.710 56.400 0.048 0.000 0.806 128 E CB -0.060 29.661 29.700 0.035 0.000 0.750 128 E HN 0.617 nan 8.360 nan 0.000 0.458 129 K N 1.010 121.421 120.400 0.019 0.000 2.001 129 K HA -0.207 4.113 4.320 0.000 0.000 0.208 129 K C 1.832 178.421 176.600 -0.018 0.000 1.048 129 K CA 1.502 57.786 56.287 -0.004 0.000 0.932 129 K CB 0.026 32.517 32.500 -0.016 0.000 0.715 129 K HN 0.064 nan 8.250 nan 0.000 0.437 130 E N 0.625 120.800 120.200 -0.041 0.000 2.085 130 E HA -0.185 4.165 4.350 0.000 0.000 0.194 130 E C 2.105 178.597 176.600 -0.180 0.000 0.994 130 E CA 1.569 57.879 56.400 -0.151 0.000 0.801 130 E CB -0.133 29.419 29.700 -0.247 0.000 0.743 130 E HN 0.357 nan 8.360 nan 0.000 0.453 131 I N 0.970 121.527 120.570 -0.023 0.000 2.226 131 I HA -0.279 3.891 4.170 0.000 0.000 0.245 131 I C 2.532 178.774 176.117 0.209 0.000 1.100 131 I CA 0.982 62.389 61.300 0.178 0.000 1.374 131 I CB -0.349 37.757 38.000 0.177 0.000 1.057 131 I HN 0.099 nan 8.210 nan 0.000 0.413 132 A N 0.823 123.705 122.820 0.103 0.000 1.933 132 A HA -0.133 4.187 4.320 0.000 0.000 0.218 132 A C 2.313 179.919 177.584 0.036 0.000 1.175 132 A CA 1.308 53.390 52.037 0.076 0.000 0.628 132 A CB -0.714 18.307 19.000 0.034 0.000 0.814 132 A HN 0.367 nan 8.150 nan 0.000 0.444 133 L N -2.743 118.476 121.223 -0.005 0.000 2.027 133 L HA -0.189 4.151 4.340 0.000 0.000 0.206 133 L C 2.524 179.261 176.870 -0.223 0.000 1.074 133 L CA 1.364 56.122 54.840 -0.136 0.000 0.745 133 L CB -0.380 41.565 42.059 -0.190 0.000 0.898 133 L HN 0.629 nan 8.230 nan 0.000 0.433 134 W N -1.575 119.615 121.300 -0.183 0.000 2.640 134 W HA 0.099 4.759 4.660 0.000 0.000 0.268 134 W C 0.474 176.742 176.519 -0.419 0.000 1.263 134 W CA -0.230 56.944 57.345 -0.285 0.000 1.344 134 W CB 0.117 29.400 29.460 -0.296 0.000 1.093 134 W HN -0.171 nan 8.180 nan 0.000 0.603 135 F N -0.160 119.905 119.950 0.192 0.000 2.593 135 F HA 0.329 4.856 4.527 0.000 0.000 0.320 135 F C 0.134 175.972 175.800 0.064 0.000 1.060 135 F CA -1.297 56.781 58.000 0.130 0.000 0.940 135 F CB 0.937 40.019 39.000 0.136 0.000 1.268 135 F HN -0.435 nan 8.300 nan 0.000 0.475 136 N N 0.581 119.445 118.700 0.274 0.000 2.489 136 N HA 0.153 4.893 4.740 0.000 0.000 0.284 136 N C 0.537 176.134 175.510 0.145 0.000 1.158 136 N CA -0.640 52.501 53.050 0.151 0.000 0.965 136 N CB 1.171 39.719 38.487 0.101 0.000 1.195 136 N HN 0.563 nan 8.380 nan 0.000 0.506 137 E N 1.231 121.485 120.200 0.091 0.000 2.130 137 E HA -0.235 4.115 4.350 0.000 0.000 0.196 137 E C 0.778 177.412 176.600 0.057 0.000 0.998 137 E CA 1.429 57.868 56.400 0.065 0.000 0.806 137 E CB -0.016 29.710 29.700 0.044 0.000 0.738 137 E HN 0.506 nan 8.360 nan 0.000 0.459 138 K N 0.594 121.031 120.400 0.062 0.000 2.288 138 K HA -0.075 4.245 4.320 0.000 0.000 0.201 138 K C 1.870 178.507 176.600 0.061 0.000 1.048 138 K CA 0.652 56.971 56.287 0.053 0.000 0.956 138 K CB 0.035 32.564 32.500 0.048 0.000 0.746 138 K HN 0.147 nan 8.250 nan 0.000 0.461 139 E N 0.593 120.853 120.200 0.100 0.000 2.427 139 E HA -0.007 4.344 4.350 0.000 0.000 0.196 139 E C -0.223 176.377 176.600 -0.000 0.000 1.028 139 E CA 0.137 56.610 56.400 0.121 0.000 0.864 139 E CB 0.133 30.034 29.700 0.336 0.000 0.813 139 E HN 0.215 nan 8.360 nan 0.000 0.514 140 L N 2.041 123.245 121.223 -0.031 0.000 2.278 140 L HA 0.186 4.526 4.340 0.000 0.000 0.287 140 L C -0.267 176.587 176.870 -0.026 0.000 1.072 140 L CA -0.578 54.207 54.840 -0.091 0.000 0.819 140 L CB 0.973 42.992 42.059 -0.067 0.000 1.176 140 L HN -0.178 nan 8.230 nan 0.000 0.435 141 V N 2.113 122.017 119.914 -0.016 0.000 2.481 141 V HA 0.335 4.455 4.120 0.000 0.000 0.286 141 V C 0.535 176.732 176.094 0.172 0.000 1.042 141 V CA -0.457 61.875 62.300 0.054 0.000 0.928 141 V CB 1.665 33.489 31.823 0.001 0.000 0.986 141 V HN 0.836 nan 8.190 nan 0.000 0.462 142 T N 4.671 119.334 114.554 0.181 0.000 2.770 142 T HA 0.666 5.016 4.350 0.000 0.000 0.283 142 T C -0.942 173.944 174.700 0.310 0.000 0.988 142 T CA -0.492 61.721 62.100 0.189 0.000 0.957 142 T CB 0.808 69.725 68.868 0.081 0.000 0.930 142 T HN 0.866 nan 8.240 nan 0.000 0.443 143 W N 1.484 122.784 121.300 0.000 0.000 3.025 143 W HA 0.595 5.255 4.660 0.000 0.000 0.343 143 W C -2.025 174.512 176.519 0.029 0.000 1.246 143 W CA -1.182 56.170 57.345 0.012 0.000 1.178 143 W CB 0.535 30.000 29.460 0.008 0.000 1.463 143 W HN 0.513 nan 8.180 nan 0.000 0.578 144 T N 3.375 117.912 114.554 -0.028 0.000 2.809 144 T HA 0.393 4.743 4.350 0.000 0.000 0.296 144 T C -2.469 172.123 174.700 -0.180 0.000 1.015 144 T CA -0.974 60.999 62.100 -0.212 0.000 0.954 144 T CB 1.364 70.208 68.868 -0.041 0.000 0.950 144 T HN 0.005 nan 8.240 nan 0.000 0.450 145 P HA 0.293 nan 4.420 nan 0.000 0.271 145 P C 0.667 177.986 177.300 0.032 0.000 1.216 145 P CA -0.401 62.598 63.100 -0.169 0.000 0.776 145 P CB 0.579 32.136 31.700 -0.237 0.000 0.881 146 A N 3.000 125.903 122.820 0.138 0.000 2.019 146 A HA -0.050 4.270 4.320 0.000 0.000 0.219 146 A C 1.869 179.548 177.584 0.158 0.000 1.164 146 A CA 1.756 53.875 52.037 0.137 0.000 0.644 146 A CB -1.158 17.932 19.000 0.149 0.000 0.805 146 A HN 0.562 nan 8.150 nan 0.000 0.449 147 A N -0.804 122.110 122.820 0.157 0.000 2.307 147 A HA 0.175 4.496 4.320 0.000 0.000 0.218 147 A C 1.767 179.449 177.584 0.164 0.000 1.228 147 A CA 0.820 52.992 52.037 0.225 0.000 0.857 147 A CB -0.375 18.726 19.000 0.168 0.000 0.897 147 A HN 0.504 nan 8.150 nan 0.000 0.495 148 K N 0.669 121.118 120.400 0.082 0.000 2.077 148 K HA -0.248 4.072 4.320 0.000 0.000 0.213 148 K C 0.701 177.312 176.600 0.018 0.000 1.051 148 K CA 2.052 58.373 56.287 0.057 0.000 0.929 148 K CB -0.202 32.316 32.500 0.031 0.000 0.715 148 K HN 0.441 nan 8.250 nan 0.000 0.451 149 D N -1.150 119.191 120.400 -0.098 0.000 2.350 149 D HA -0.128 4.512 4.640 0.000 0.000 0.216 149 D C 1.077 177.056 176.300 -0.535 0.000 0.968 149 D CA 0.848 54.651 54.000 -0.329 0.000 0.894 149 D CB -0.087 40.447 40.800 -0.444 0.000 0.909 149 D HN 0.445 nan 8.370 nan 0.000 0.520 150 W N -0.028 121.258 121.300 -0.024 0.000 3.177 150 W HA 0.318 4.978 4.660 0.000 0.000 0.309 150 W C 1.926 178.382 176.519 -0.105 0.000 1.224 150 W CA -0.389 56.927 57.345 -0.049 0.000 1.718 150 W CB 0.183 29.619 29.460 -0.041 0.000 1.078 150 W HN -0.121 nan 8.180 nan 0.000 0.618 151 I N -2.049 118.503 120.570 -0.029 0.000 3.172 151 I HA 0.040 4.210 4.170 0.000 0.000 0.278 151 I C -0.234 175.615 176.117 -0.447 0.000 1.174 151 I CA 0.471 61.602 61.300 -0.283 0.000 1.445 151 I CB 0.187 37.925 38.000 -0.437 0.000 1.175 151 I HN -0.293 nan 8.210 nan 0.000 0.447 152 Y N 1.038 121.312 120.300 -0.043 0.000 2.485 152 Y HA 0.378 4.928 4.550 0.000 0.000 0.345 152 Y C 0.338 176.188 175.900 -0.083 0.000 0.998 152 Y CA -1.425 56.644 58.100 -0.052 0.000 1.059 152 Y CB 0.842 39.276 38.460 -0.044 0.000 1.234 152 Y HN -0.051 nan 8.280 nan 0.000 0.461 153 E N 0.000 120.268 120.200 0.113 0.000 2.725 153 E HA 0.000 4.350 4.350 0.000 0.000 0.291 153 E CA 0.000 56.411 56.400 0.019 0.000 0.976 153 E CB 0.000 29.712 29.700 0.021 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440