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 2a2x_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.151 176.117 0.057 0.000 1.063 16 I CA 0.000 61.335 61.300 0.059 0.000 1.566 16 I CB 0.000 38.018 38.000 0.031 0.000 1.214 17 V N 5.584 125.537 119.914 0.065 0.000 2.459 17 V HA 0.513 4.635 4.120 0.003 0.000 0.295 17 V C 0.609 176.740 176.094 0.061 0.000 1.029 17 V CA -0.400 61.935 62.300 0.058 0.000 0.874 17 V CB 1.562 33.419 31.823 0.058 0.000 0.985 17 V HN 0.841 nan 8.190 nan 0.000 0.438 18 E N 1.987 122.216 120.200 0.048 0.000 2.513 18 E HA -0.174 4.177 4.350 0.003 0.000 0.257 18 E C 0.492 177.122 176.600 0.051 0.000 1.098 18 E CA 0.985 57.413 56.400 0.045 0.000 0.752 18 E CB -1.072 28.658 29.700 0.050 0.000 1.324 18 E HN 1.016 nan 8.360 nan 0.000 0.403 19 G N -0.338 108.488 108.800 0.043 0.000 2.940 19 G HA2 0.762 4.724 3.960 0.003 0.000 0.164 19 G HA3 0.762 4.724 3.960 0.003 0.000 0.164 19 G C -0.142 174.772 174.900 0.023 0.000 1.326 19 G CA 0.431 45.553 45.100 0.037 0.000 1.020 19 G HN 0.531 nan 8.290 nan 0.000 0.586 20 S N -1.149 114.558 115.700 0.012 0.000 2.587 20 S HA 0.422 4.893 4.470 0.003 0.000 0.269 20 S C -2.025 172.574 174.600 -0.003 0.000 1.154 20 S CA -0.878 57.327 58.200 0.009 0.000 0.824 20 S CB 1.681 64.889 63.200 0.013 0.000 1.118 20 S HN 0.373 nan 8.310 nan 0.000 0.462 21 D N 1.652 122.056 120.400 0.005 0.000 2.455 21 D HA 0.502 5.144 4.640 0.003 0.000 0.241 21 D C 0.655 176.969 176.300 0.024 0.000 1.138 21 D CA 0.471 54.476 54.000 0.009 0.000 0.877 21 D CB 0.729 41.552 40.800 0.038 0.000 1.187 21 D HN 0.880 nan 8.370 nan 0.000 0.451 22 A N 2.657 125.492 122.820 0.025 0.000 2.313 22 A HA 0.350 4.672 4.320 0.003 0.000 0.261 22 A C 0.555 178.202 177.584 0.105 0.000 1.090 22 A CA -0.589 51.464 52.037 0.027 0.000 0.807 22 A CB 0.311 19.296 19.000 -0.026 0.000 1.055 22 A HN 0.607 nan 8.150 nan 0.000 0.492 23 E N 1.203 121.408 120.200 0.008 0.000 2.250 23 E HA 0.453 4.805 4.350 0.003 0.000 0.269 23 E C -0.662 175.868 176.600 -0.117 0.000 1.018 23 E CA -0.913 55.465 56.400 -0.037 0.000 0.873 23 E CB 0.661 30.332 29.700 -0.047 0.000 1.134 23 E HN 0.399 nan 8.360 nan 0.000 0.403 24 I N 1.532 121.972 120.570 -0.218 0.000 2.826 24 I HA -0.043 4.128 4.170 0.003 0.000 0.295 24 I C 1.557 177.606 176.117 -0.113 0.000 1.213 24 I CA 1.514 62.673 61.300 -0.235 0.000 1.436 24 I CB -0.805 37.086 38.000 -0.181 0.000 1.348 24 I HN 1.055 nan 8.210 nan 0.000 0.570 25 G N 5.295 114.055 108.800 -0.066 0.000 2.166 25 G HA2 -0.361 3.601 3.960 0.003 0.000 0.260 25 G HA3 -0.361 3.601 3.960 0.003 0.000 0.260 25 G C 0.977 175.717 174.900 -0.268 0.000 0.986 25 G CA 0.677 45.702 45.100 -0.126 0.000 0.683 25 G HN 0.667 nan 8.290 nan 0.000 0.527 26 M N -0.061 119.380 119.600 -0.265 0.000 2.319 26 M HA 0.164 4.646 4.480 0.003 0.000 0.265 26 M C 0.742 176.671 176.300 -0.618 0.000 1.068 26 M CA 1.843 56.933 55.300 -0.350 0.000 1.118 26 M CB 0.246 32.708 32.600 -0.230 0.000 1.395 26 M HN 0.159 nan 8.290 nan 0.000 0.435 27 S N 1.060 116.357 115.700 -0.672 0.000 2.235 27 S HA 0.281 4.753 4.470 0.003 0.000 0.152 27 S C -1.981 171.971 174.600 -1.080 0.000 1.649 27 S CA -0.956 56.580 58.200 -1.105 0.000 1.277 27 S CB 0.904 63.730 63.200 -0.624 0.000 1.299 27 S HN 0.302 nan 8.310 nan 0.000 0.388 28 P HA -0.050 nan 4.420 nan 0.000 0.229 28 P C 0.390 177.520 177.300 -0.283 0.000 1.150 28 P CA 0.761 63.548 63.100 -0.521 0.000 0.765 28 P CB -0.269 31.201 31.700 -0.384 0.000 0.783 29 W N -1.390 119.900 121.300 -0.017 0.000 3.127 29 W HA 0.458 5.120 4.660 0.003 0.000 0.344 29 W C 0.498 177.047 176.519 0.050 0.000 1.151 29 W CA -0.713 56.638 57.345 0.009 0.000 1.765 29 W CB -1.311 28.140 29.460 -0.014 0.000 1.085 29 W HN -0.203 nan 8.180 nan 0.000 0.596 30 Q N 2.498 122.343 119.800 0.074 0.000 2.289 30 Q HA 0.313 4.655 4.340 0.003 0.000 0.273 30 Q C -0.714 175.438 176.000 0.253 0.000 1.029 30 Q CA 0.303 56.195 55.803 0.149 0.000 0.896 30 Q CB 0.853 29.549 28.738 -0.069 0.000 1.182 30 Q HN 0.128 nan 8.270 nan 0.000 0.385 31 V N 5.595 125.693 119.914 0.306 0.000 2.715 31 V HA 0.487 4.609 4.120 0.003 0.000 0.310 31 V C -0.322 176.011 176.094 0.399 0.000 1.054 31 V CA -0.913 61.576 62.300 0.315 0.000 0.928 31 V CB 1.936 33.906 31.823 0.245 0.000 1.007 31 V HN 0.939 nan 8.190 nan 0.000 0.437 32 M N 4.046 123.828 119.600 0.304 0.000 2.227 32 M HA 0.557 5.039 4.480 0.003 0.000 0.335 32 M C -1.821 174.588 176.300 0.181 0.000 1.053 32 M CA -0.844 54.597 55.300 0.234 0.000 0.973 32 M CB 1.324 33.862 32.600 -0.103 0.000 1.623 32 M HN 0.486 nan 8.290 nan 0.000 0.434 33 L N 6.025 127.362 121.223 0.189 0.000 2.295 33 L HA 0.386 4.727 4.340 0.003 0.000 0.288 33 L C -1.243 175.731 176.870 0.174 0.000 1.079 33 L CA 0.444 55.377 54.840 0.154 0.000 0.830 33 L CB 0.288 42.413 42.059 0.111 0.000 1.200 33 L HN 0.557 nan 8.230 nan 0.000 0.438 34 F N 4.246 124.196 119.950 -0.001 0.000 2.436 34 F HA 0.524 5.052 4.527 0.002 0.000 0.340 34 F C 0.743 176.533 175.800 -0.017 0.000 1.113 34 F CA -0.491 57.495 58.000 -0.023 0.000 1.022 34 F CB 0.911 39.885 39.000 -0.043 0.000 1.128 34 F HN 0.484 nan 8.300 nan 0.000 0.466 35 R N 1.806 121.966 120.500 -0.567 0.000 2.650 35 R HA 0.326 4.668 4.340 0.003 0.000 0.232 35 R C -0.261 175.796 176.300 -0.406 0.000 1.247 35 R CA -0.514 55.357 56.100 -0.382 0.000 1.061 35 R CB 0.715 30.808 30.300 -0.345 0.000 1.279 35 R HN 0.619 nan 8.270 nan 0.000 0.549 36 S N 1.809 117.449 115.700 -0.100 0.000 2.466 36 S HA 0.160 4.631 4.470 0.003 0.000 0.286 36 S C -1.895 172.652 174.600 -0.088 0.000 1.221 36 S CA -1.420 56.731 58.200 -0.082 0.000 1.091 36 S CB 0.226 63.397 63.200 -0.048 0.000 0.956 36 S HN 0.354 nan 8.310 nan 0.000 0.501 37 P HA 0.153 nan 4.420 nan 0.000 0.274 37 P C -0.946 176.245 177.300 -0.183 0.000 1.231 37 P CA -0.501 62.539 63.100 -0.100 0.000 0.790 37 P CB 0.457 32.112 31.700 -0.076 0.000 0.951 38 Q N 1.684 121.394 119.800 -0.150 0.000 2.276 38 Q HA 0.102 4.444 4.340 0.003 0.000 0.267 38 Q C 0.190 175.976 176.000 -0.357 0.000 1.135 38 Q CA 0.586 56.230 55.803 -0.265 0.000 0.910 38 Q CB 0.057 28.878 28.738 0.139 0.000 1.271 38 Q HN 0.488 nan 8.270 nan 0.000 0.417 39 E N 1.316 121.030 120.200 -0.811 0.000 2.407 39 E HA 0.347 4.699 4.350 0.003 0.000 0.279 39 E C -1.408 174.903 176.600 -0.482 0.000 1.012 39 E CA -1.130 55.015 56.400 -0.425 0.000 0.800 39 E CB 0.717 30.293 29.700 -0.206 0.000 1.276 39 E HN 0.236 nan 8.360 nan 0.000 0.452 40 L N 1.760 122.934 121.223 -0.081 0.000 2.455 40 L HA 0.142 4.484 4.340 0.003 0.000 0.272 40 L C -0.320 176.540 176.870 -0.017 0.000 1.174 40 L CA 0.118 54.980 54.840 0.036 0.000 0.869 40 L CB 0.819 42.935 42.059 0.094 0.000 1.130 40 L HN 0.848 nan 8.230 nan 0.000 0.474 41 L N 4.278 125.507 121.223 0.009 0.000 2.435 41 L HA 0.398 4.739 4.340 0.003 0.000 0.195 41 L C 0.187 177.097 176.870 0.066 0.000 1.072 41 L CA 0.893 55.737 54.840 0.007 0.000 0.833 41 L CB 0.493 42.540 42.059 -0.021 0.000 1.081 41 L HN 0.788 nan 8.230 nan 0.000 0.485 42 c N -2.606 116.057 118.600 0.106 0.000 3.284 42 c HA 0.693 5.264 4.570 0.003 0.000 0.348 42 c C 0.204 174.418 174.090 0.206 0.000 1.448 42 c CA -0.740 55.669 56.329 0.133 0.000 1.223 42 c CB 0.929 43.478 42.510 0.065 0.000 1.588 42 c HN 0.461 nan 8.230 nan 0.000 0.451 43 G N -0.020 108.909 108.800 0.214 0.000 2.521 43 G HA2 0.904 4.866 3.960 0.003 0.000 0.323 43 G HA3 0.904 4.866 3.960 0.003 0.000 0.323 43 G C -0.702 174.326 174.900 0.213 0.000 1.211 43 G CA 0.420 45.681 45.100 0.268 0.000 0.979 43 G HN 1.644 nan 8.290 nan 0.000 0.490 44 A N -0.779 122.181 122.820 0.233 0.000 2.467 44 A HA 0.871 5.193 4.320 0.003 0.000 0.301 44 A C -0.477 177.248 177.584 0.235 0.000 1.126 44 A CA 0.175 52.337 52.037 0.209 0.000 0.632 44 A CB 1.020 20.137 19.000 0.195 0.000 1.331 44 A HN 2.191 nan 8.150 nan 0.000 0.482 45 S N -0.747 115.090 115.700 0.228 0.000 2.541 45 S HA 0.650 5.122 4.470 0.003 0.000 0.271 45 S C -1.376 173.365 174.600 0.235 0.000 1.133 45 S CA -0.528 57.823 58.200 0.252 0.000 0.876 45 S CB 1.392 64.722 63.200 0.218 0.000 1.105 45 S HN 1.906 nan 8.310 nan 0.000 0.470 46 L N 3.624 125.004 121.223 0.260 0.000 2.260 46 L HA 0.551 4.893 4.340 0.003 0.000 0.289 46 L C 0.590 177.568 176.870 0.181 0.000 1.057 46 L CA -0.390 54.588 54.840 0.230 0.000 0.811 46 L CB 0.394 42.592 42.059 0.233 0.000 1.184 46 L HN 0.850 nan 8.230 nan 0.000 0.429 47 I N 1.354 122.032 120.570 0.180 0.000 4.057 47 I HA 0.397 4.568 4.170 0.003 0.000 0.334 47 I C 0.444 176.645 176.117 0.140 0.000 1.308 47 I CA 0.265 61.639 61.300 0.122 0.000 1.125 47 I CB -0.014 38.054 38.000 0.114 0.000 1.034 47 I HN 0.618 nan 8.210 nan 0.000 0.401 48 S N 0.863 116.698 115.700 0.224 0.000 2.669 48 S HA 0.144 4.615 4.470 0.003 0.000 0.266 48 S C -0.360 174.454 174.600 0.356 0.000 1.149 48 S CA 0.030 58.399 58.200 0.282 0.000 0.842 48 S CB 0.809 64.187 63.200 0.297 0.000 1.160 48 S HN 0.277 nan 8.310 nan 0.000 0.487 49 D N -0.012 120.590 120.400 0.338 0.000 2.371 49 D HA 0.136 4.778 4.640 0.003 0.000 0.221 49 D C 1.209 177.563 176.300 0.091 0.000 0.986 49 D CA 0.445 54.559 54.000 0.190 0.000 0.899 49 D CB 0.018 40.771 40.800 -0.078 0.000 0.902 49 D HN 0.370 nan 8.370 nan 0.000 0.530 50 R N -1.508 119.052 120.500 0.099 0.000 2.521 50 R HA 0.186 4.528 4.340 0.003 0.000 0.289 50 R C -0.888 175.222 176.300 -0.316 0.000 0.936 50 R CA -0.123 55.900 56.100 -0.128 0.000 1.089 50 R CB 0.549 30.716 30.300 -0.222 0.000 1.348 50 R HN 0.122 nan 8.270 nan 0.000 0.536 51 W N 1.019 122.371 121.300 0.087 0.000 2.739 51 W HA 0.429 5.090 4.660 0.003 0.000 0.331 51 W C -0.129 176.451 176.519 0.102 0.000 1.049 51 W CA -0.885 56.509 57.345 0.082 0.000 1.234 51 W CB 1.682 31.171 29.460 0.048 0.000 1.404 51 W HN -0.294 nan 8.180 nan 0.000 0.477 52 V N 1.931 122.050 119.914 0.342 0.000 2.715 52 V HA 0.769 4.890 4.120 0.003 0.000 0.310 52 V C -1.277 174.984 176.094 0.279 0.000 1.054 52 V CA -1.238 61.223 62.300 0.268 0.000 0.928 52 V CB 1.546 33.493 31.823 0.206 0.000 1.007 52 V HN 0.468 nan 8.190 nan 0.000 0.437 53 L N 3.393 124.758 121.223 0.237 0.000 2.334 53 L HA 0.956 5.298 4.340 0.003 0.000 0.276 53 L C 0.019 177.007 176.870 0.196 0.000 1.014 53 L CA 0.727 55.701 54.840 0.224 0.000 0.815 53 L CB 1.902 44.081 42.059 0.200 0.000 1.268 53 L HN 1.220 nan 8.230 nan 0.000 0.428 54 T N 2.467 117.129 114.554 0.179 0.000 2.665 54 T HA 0.774 5.126 4.350 0.003 0.000 0.303 54 T C -1.453 173.294 174.700 0.079 0.000 1.334 54 T CA -0.029 62.146 62.100 0.126 0.000 1.011 54 T CB 1.020 69.948 68.868 0.099 0.000 1.573 54 T HN 0.896 nan 8.240 nan 0.000 0.492 55 A N 0.664 123.479 122.820 -0.008 0.000 2.354 55 A HA 0.718 5.039 4.320 0.003 0.000 0.269 55 A C 1.481 178.949 177.584 -0.194 0.000 1.109 55 A CA 0.304 52.290 52.037 -0.085 0.000 0.800 55 A CB 0.249 19.144 19.000 -0.175 0.000 1.045 55 A HN 1.232 nan 8.150 nan 0.000 0.489 56 A N 1.162 123.840 122.820 -0.237 0.000 1.969 56 A HA -0.124 4.198 4.320 0.003 0.000 0.218 56 A C 1.726 179.102 177.584 -0.346 0.000 1.169 56 A CA 1.615 53.406 52.037 -0.409 0.000 0.635 56 A CB -0.937 17.516 19.000 -0.912 0.000 0.810 56 A HN 1.077 nan 8.150 nan 0.000 0.445 57 H N -1.992 116.986 119.070 -0.153 0.000 2.561 57 H HA -0.034 4.524 4.556 0.003 0.000 0.278 57 H C 1.566 176.918 175.328 0.041 0.000 1.014 57 H CA 1.204 57.289 56.048 0.062 0.000 1.211 57 H CB -0.661 29.201 29.762 0.168 0.000 1.365 57 H HN 0.415 nan 8.280 nan 0.000 0.594 58 c N 1.062 119.450 118.600 -0.354 0.000 2.468 58 c HA 0.243 4.815 4.570 0.003 0.000 0.277 58 c C 1.424 175.473 174.090 -0.069 0.000 1.400 58 c CA -0.198 56.010 56.329 -0.202 0.000 1.770 58 c CB -0.599 41.790 42.510 -0.201 0.000 1.905 58 c HN 0.354 nan 8.230 nan 0.000 0.519 59 L N 0.179 121.364 121.223 -0.064 0.000 2.331 59 L HA 0.492 4.834 4.340 0.003 0.000 0.268 59 L C 0.546 177.403 176.870 -0.022 0.000 1.015 59 L CA -0.133 54.687 54.840 -0.034 0.000 0.807 59 L CB 1.277 43.320 42.059 -0.027 0.000 1.293 59 L HN 0.097 nan 8.230 nan 0.000 0.451 60 T N -3.816 110.718 114.554 -0.034 0.000 2.949 60 T HA 0.299 4.651 4.350 0.003 0.000 0.287 60 T C 0.707 175.387 174.700 -0.034 0.000 1.034 60 T CA -0.680 61.398 62.100 -0.037 0.000 1.018 60 T CB 1.749 70.593 68.868 -0.041 0.000 1.135 60 T HN 0.525 nan 8.240 nan 0.000 0.532 61 E N 0.924 121.099 120.200 -0.042 0.000 2.136 61 E HA -0.211 4.141 4.350 0.003 0.000 0.208 61 E C 1.580 178.165 176.600 -0.026 0.000 1.035 61 E CA 2.088 58.466 56.400 -0.037 0.000 0.838 61 E CB -0.527 29.141 29.700 -0.052 0.000 0.748 61 E HN 0.706 nan 8.360 nan 0.000 0.459 62 N N 0.162 118.845 118.700 -0.028 0.000 2.461 62 N HA -0.023 4.718 4.740 0.003 0.000 0.188 62 N C 0.184 175.682 175.510 -0.020 0.000 1.134 62 N CA 0.369 53.406 53.050 -0.022 0.000 0.878 62 N CB 0.367 38.840 38.487 -0.024 0.000 0.972 62 N HN 0.132 nan 8.380 nan 0.000 0.456 63 D N -0.096 120.290 120.400 -0.023 0.000 2.348 63 D HA 0.082 4.724 4.640 0.003 0.000 0.211 63 D C 0.254 176.537 176.300 -0.027 0.000 0.998 63 D CA 0.479 54.461 54.000 -0.029 0.000 0.873 63 D CB 0.457 41.236 40.800 -0.036 0.000 0.925 63 D HN 0.273 nan 8.370 nan 0.000 0.524 64 L N -2.480 118.737 121.223 -0.009 0.000 2.491 64 L HA 0.557 4.899 4.340 0.003 0.000 0.254 64 L C -1.204 175.692 176.870 0.045 0.000 1.048 64 L CA -1.102 53.744 54.840 0.010 0.000 0.855 64 L CB 1.752 43.814 42.059 0.004 0.000 1.466 64 L HN -0.359 nan 8.230 nan 0.000 0.409 65 L N 0.570 121.849 121.223 0.095 0.000 2.301 65 L HA 0.810 5.152 4.340 0.003 0.000 0.264 65 L C -0.955 175.989 176.870 0.123 0.000 1.016 65 L CA -1.294 53.610 54.840 0.107 0.000 0.821 65 L CB 2.365 44.507 42.059 0.137 0.000 1.346 65 L HN 0.421 nan 8.230 nan 0.000 0.429 66 V N 1.661 121.632 119.914 0.094 0.000 2.409 66 V HA 0.443 4.565 4.120 0.003 0.000 0.291 66 V C -0.398 175.745 176.094 0.081 0.000 1.020 66 V CA -0.557 61.803 62.300 0.099 0.000 0.848 66 V CB 1.624 33.501 31.823 0.091 0.000 0.990 66 V HN 0.640 nan 8.190 nan 0.000 0.430 67 R N 5.683 126.227 120.500 0.073 0.000 2.288 67 R HA 0.655 4.996 4.340 0.003 0.000 0.326 67 R C -1.020 175.324 176.300 0.073 0.000 0.959 67 R CA -0.398 55.719 56.100 0.028 0.000 0.834 67 R CB 1.567 31.819 30.300 -0.080 0.000 1.157 67 R HN 0.595 nan 8.270 nan 0.000 0.470 68 I N 0.743 121.367 120.570 0.090 0.000 2.460 68 I HA 0.407 4.579 4.170 0.003 0.000 0.298 68 I C 1.104 177.289 176.117 0.112 0.000 0.989 68 I CA -0.404 60.973 61.300 0.129 0.000 1.173 68 I CB 1.928 40.016 38.000 0.145 0.000 1.338 68 I HN 0.878 nan 8.210 nan 0.000 0.456 69 G N 3.428 112.311 108.800 0.138 0.000 2.132 69 G HA2 -0.213 3.749 3.960 0.003 0.000 0.234 69 G HA3 -0.213 3.749 3.960 0.003 0.000 0.234 69 G C 0.112 175.064 174.900 0.086 0.000 0.989 69 G CA -0.378 44.796 45.100 0.123 0.000 0.676 69 G HN 0.602 nan 8.290 nan 0.000 0.522 70 K N -1.316 119.174 120.400 0.149 0.000 2.107 70 K HA 0.609 4.931 4.320 0.003 0.000 0.251 70 K C 0.773 177.586 176.600 0.355 0.000 1.012 70 K CA -0.188 56.199 56.287 0.166 0.000 0.920 70 K CB 1.048 33.583 32.500 0.057 0.000 1.033 70 K HN 0.311 nan 8.250 nan 0.000 0.478 71 H N -0.774 118.406 119.070 0.183 0.000 1.855 71 H HA 0.135 4.693 4.556 0.004 0.000 0.178 71 H C 0.037 175.552 175.328 0.310 0.000 0.923 71 H CA 0.202 56.376 56.048 0.210 0.000 0.993 71 H CB 0.333 30.118 29.762 0.038 0.000 1.078 71 H HN 0.446 nan 8.280 nan 0.000 0.349 72 S N 0.568 116.324 115.700 0.093 0.000 2.576 72 S HA 0.134 4.606 4.470 0.003 0.000 0.276 72 S C 1.439 175.984 174.600 -0.092 0.000 1.339 72 S CA -0.169 58.026 58.200 -0.008 0.000 1.039 72 S CB 0.930 64.120 63.200 -0.017 0.000 0.902 72 S HN 0.545 nan 8.310 nan 0.000 0.516 73 R N 1.630 122.066 120.500 -0.107 0.000 2.062 73 R HA -0.045 4.297 4.340 0.003 0.000 0.226 73 R C 1.954 178.080 176.300 -0.290 0.000 1.125 73 R CA 2.023 57.906 56.100 -0.362 0.000 0.966 73 R CB -0.677 29.585 30.300 -0.064 0.000 0.861 73 R HN 0.821 nan 8.270 nan 0.000 0.433 74 T N -1.259 113.213 114.554 -0.137 0.000 3.015 74 T HA 0.233 4.585 4.350 0.003 0.000 0.250 74 T C 0.516 175.164 174.700 -0.086 0.000 1.057 74 T CA -0.559 61.486 62.100 -0.092 0.000 1.066 74 T CB 0.101 68.950 68.868 -0.030 0.000 0.959 74 T HN 0.006 nan 8.240 nan 0.000 0.488 75 R N 1.156 121.608 120.500 -0.080 0.000 2.539 75 R HA 0.393 4.735 4.340 0.003 0.000 0.275 75 R C -0.167 176.099 176.300 -0.056 0.000 1.077 75 R CA -0.684 55.386 56.100 -0.050 0.000 1.097 75 R CB 0.216 30.489 30.300 -0.045 0.000 1.018 75 R HN 0.357 nan 8.270 nan 0.000 0.483 76 Y N 1.622 121.843 120.300 -0.133 0.000 2.488 76 Y HA 0.416 4.968 4.550 0.002 0.000 0.385 76 Y C -0.035 175.797 175.900 -0.112 0.000 1.371 76 Y CA -0.832 57.179 58.100 -0.148 0.000 1.712 76 Y CB 0.776 39.158 38.460 -0.129 0.000 1.715 76 Y HN 0.609 nan 8.280 nan 0.000 0.607 77 R N 0.987 121.052 120.500 -0.725 0.000 2.579 77 R HA 0.209 4.550 4.340 0.003 0.000 0.260 77 R C -0.657 175.472 176.300 -0.285 0.000 1.103 77 R CA 0.233 56.011 56.100 -0.537 0.000 0.942 77 R CB 0.416 30.577 30.300 -0.231 0.000 1.251 77 R HN 0.970 nan 8.270 nan 0.000 0.450 78 N N 1.754 120.339 118.700 -0.191 0.000 2.955 78 N HA -0.259 4.483 4.740 0.003 0.000 0.230 78 N C 0.504 175.951 175.510 -0.106 0.000 0.891 78 N CA 1.517 54.507 53.050 -0.101 0.000 1.002 78 N CB -0.640 37.804 38.487 -0.072 0.000 1.063 78 N HN 0.521 nan 8.380 nan 0.000 0.601 79 I N 0.481 120.934 120.570 -0.194 0.000 3.345 79 I HA 0.008 4.179 4.170 0.003 0.000 0.258 79 I C 1.106 177.140 176.117 -0.140 0.000 1.134 79 I CA 0.001 61.168 61.300 -0.222 0.000 1.457 79 I CB 0.019 37.762 38.000 -0.428 0.000 1.425 79 I HN 0.162 nan 8.210 nan 0.000 0.461 80 E N 2.903 122.991 120.200 -0.187 0.000 2.374 80 E HA 0.254 4.606 4.350 0.003 0.000 0.260 80 E C -0.586 175.995 176.600 -0.033 0.000 1.101 80 E CA -0.452 55.888 56.400 -0.099 0.000 0.907 80 E CB 1.178 30.793 29.700 -0.141 0.000 1.014 80 E HN 0.014 nan 8.360 nan 0.000 0.427 81 K N 2.366 122.783 120.400 0.028 0.000 2.426 81 K HA 0.402 4.723 4.320 0.003 0.000 0.254 81 K C -1.203 175.433 176.600 0.061 0.000 0.936 81 K CA -0.378 55.942 56.287 0.056 0.000 0.801 81 K CB 1.393 33.936 32.500 0.071 0.000 1.139 81 K HN 0.509 nan 8.250 nan 0.000 0.424 82 I N 2.140 122.750 120.570 0.067 0.000 2.315 82 I HA 0.262 4.433 4.170 0.003 0.000 0.291 82 I C -0.040 176.101 176.117 0.041 0.000 1.006 82 I CA -0.425 60.904 61.300 0.049 0.000 1.265 82 I CB 1.768 39.791 38.000 0.038 0.000 1.387 82 I HN 0.446 nan 8.210 nan 0.000 0.475 83 S N 6.742 122.467 115.700 0.042 0.000 2.607 83 S HA 0.719 5.190 4.470 0.003 0.000 0.303 83 S C -0.478 174.137 174.600 0.026 0.000 1.086 83 S CA -0.755 57.464 58.200 0.031 0.000 0.995 83 S CB 1.363 64.584 63.200 0.035 0.000 1.084 83 S HN 0.469 nan 8.310 nan 0.000 0.507 84 M N 3.202 122.807 119.600 0.008 0.000 2.423 84 M HA 0.466 4.948 4.480 0.003 0.000 0.335 84 M C -0.933 175.360 176.300 -0.013 0.000 1.177 84 M CA -0.607 54.695 55.300 0.002 0.000 1.038 84 M CB 1.310 33.906 32.600 -0.007 0.000 1.641 84 M HN 0.419 nan 8.290 nan 0.000 0.455 85 L N 1.322 122.538 121.223 -0.012 0.000 2.350 85 L HA 0.250 4.592 4.340 0.003 0.000 0.275 85 L C 1.105 177.947 176.870 -0.046 0.000 1.099 85 L CA 0.029 54.853 54.840 -0.027 0.000 0.808 85 L CB 0.946 42.999 42.059 -0.010 0.000 1.149 85 L HN 0.858 nan 8.230 nan 0.000 0.442 86 E N 1.505 121.663 120.200 -0.070 0.000 2.290 86 E HA 0.101 4.453 4.350 0.003 0.000 0.199 86 E C 0.001 176.551 176.600 -0.083 0.000 0.912 86 E CA 0.345 56.701 56.400 -0.074 0.000 0.924 86 E CB 0.867 30.513 29.700 -0.089 0.000 0.901 86 E HN 0.320 nan 8.360 nan 0.000 0.487 87 K N 0.677 121.027 120.400 -0.084 0.000 2.557 87 K HA 0.404 4.725 4.320 0.003 0.000 0.261 87 K C -1.582 174.954 176.600 -0.107 0.000 0.932 87 K CA -0.540 55.657 56.287 -0.150 0.000 0.829 87 K CB 1.737 34.141 32.500 -0.160 0.000 1.358 87 K HN 0.041 nan 8.250 nan 0.000 0.430 88 I N 3.254 123.679 120.570 -0.241 0.000 2.474 88 I HA 0.380 4.552 4.170 0.003 0.000 0.294 88 I C -1.064 174.900 176.117 -0.254 0.000 1.005 88 I CA -0.968 60.285 61.300 -0.077 0.000 1.113 88 I CB 1.292 39.270 38.000 -0.037 0.000 1.289 88 I HN 0.442 nan 8.210 nan 0.000 0.436 89 Y N 6.118 126.530 120.300 0.187 0.000 2.338 89 Y HA 0.478 5.029 4.550 0.003 0.000 0.333 89 Y C -0.231 175.880 175.900 0.351 0.000 0.968 89 Y CA -0.902 57.354 58.100 0.259 0.000 1.123 89 Y CB 1.432 40.073 38.460 0.301 0.000 1.165 89 Y HN 0.189 nan 8.280 nan 0.000 0.452 90 I N 3.120 123.906 120.570 0.361 0.000 2.392 90 I HA 0.139 4.311 4.170 0.003 0.000 0.295 90 I C 0.491 176.696 176.117 0.146 0.000 0.985 90 I CA -0.830 60.602 61.300 0.219 0.000 1.221 90 I CB 1.019 39.102 38.000 0.137 0.000 1.366 90 I HN 0.682 nan 8.210 nan 0.000 0.467 91 H N 8.660 127.547 119.070 -0.305 0.000 3.125 91 H HA 0.020 4.578 4.556 0.003 0.000 0.310 91 H C -1.456 173.748 175.328 -0.207 0.000 0.980 91 H CA -0.655 54.955 56.048 -0.731 0.000 1.422 91 H CB 1.157 30.386 29.762 -0.888 0.000 1.432 91 H HN 0.337 nan 8.280 nan 0.000 0.577 92 P HA -0.166 nan 4.420 nan 0.000 0.218 92 P C 0.402 177.793 177.300 0.151 0.000 1.146 92 P CA 1.419 64.525 63.100 0.010 0.000 0.813 92 P CB 0.218 31.893 31.700 -0.041 0.000 0.778 93 R N -1.569 119.145 120.500 0.357 0.000 2.552 93 R HA 0.126 4.468 4.340 0.003 0.000 0.314 93 R C 0.234 176.610 176.300 0.127 0.000 1.041 93 R CA -0.719 55.502 56.100 0.201 0.000 1.076 93 R CB -0.462 29.929 30.300 0.152 0.000 1.290 93 R HN 0.140 nan 8.270 nan 0.000 0.563 94 Y N 2.311 122.648 120.300 0.061 0.000 2.677 94 Y HA -0.031 4.521 4.550 0.003 0.000 0.335 94 Y C -0.041 175.861 175.900 0.004 0.000 1.162 94 Y CA -0.710 57.403 58.100 0.022 0.000 1.483 94 Y CB 0.053 38.582 38.460 0.116 0.000 1.209 94 Y HN -0.068 nan 8.280 nan 0.000 0.528 95 N N 8.623 127.175 118.700 -0.247 0.000 2.949 95 N HA 0.039 4.780 4.740 0.003 0.000 0.243 95 N C -0.355 174.781 175.510 -0.623 0.000 1.113 95 N CA -0.622 52.137 53.050 -0.486 0.000 0.980 95 N CB -0.225 38.080 38.487 -0.302 0.000 1.256 95 N HN 0.789 nan 8.380 nan 0.000 0.508 96 W N 3.403 124.195 121.300 -0.846 0.000 2.423 96 W HA 0.193 4.855 4.660 0.003 0.000 0.447 96 W C 0.875 177.196 176.519 -0.330 0.000 0.711 96 W CA -0.607 56.361 57.345 -0.628 0.000 2.283 96 W CB -0.869 28.198 29.460 -0.655 0.000 0.914 96 W HN 0.531 nan 8.180 nan 0.000 0.641 97 E N 3.156 123.130 120.200 -0.377 0.000 2.330 97 E HA -0.377 3.974 4.350 0.003 0.000 0.239 97 E C 1.088 177.508 176.600 -0.301 0.000 1.097 97 E CA 3.163 59.389 56.400 -0.289 0.000 1.031 97 E CB -0.200 29.344 29.700 -0.261 0.000 0.885 97 E HN 0.449 nan 8.360 nan 0.000 0.479 98 N N -1.119 117.390 118.700 -0.319 0.000 2.167 98 N HA 0.036 4.777 4.740 0.003 0.000 0.234 98 N C 0.075 175.323 175.510 -0.435 0.000 1.312 98 N CA 0.183 52.981 53.050 -0.420 0.000 0.861 98 N CB 0.579 38.874 38.487 -0.321 0.000 1.217 98 N HN 0.219 nan 8.380 nan 0.000 0.504 99 L N 0.701 121.758 121.223 -0.276 0.000 4.089 99 L HA -0.203 4.139 4.340 0.003 0.000 0.408 99 L C -0.635 176.274 176.870 0.065 0.000 1.184 99 L CA 0.265 55.063 54.840 -0.070 0.000 0.947 99 L CB -2.105 39.854 42.059 -0.165 0.000 2.066 99 L HN 0.455 nan 8.230 nan 0.000 0.851 100 D N 1.045 121.435 120.400 -0.016 0.000 2.455 100 D HA 0.269 4.911 4.640 0.003 0.000 0.241 100 D C 0.947 177.283 176.300 0.059 0.000 1.138 100 D CA 0.554 54.566 54.000 0.020 0.000 0.877 100 D CB 0.367 41.137 40.800 -0.050 0.000 1.187 100 D HN 0.270 nan 8.370 nan 0.000 0.451 101 R N 1.708 122.218 120.500 0.016 0.000 3.423 101 R HA -0.193 4.149 4.340 0.003 0.000 0.271 101 R C -0.793 175.516 176.300 0.015 0.000 1.093 101 R CA 0.467 56.504 56.100 -0.105 0.000 0.730 101 R CB -1.652 28.422 30.300 -0.377 0.000 1.190 101 R HN 0.479 nan 8.270 nan 0.000 0.437 102 D N 1.438 121.907 120.400 0.115 0.000 2.545 102 D HA 0.284 4.926 4.640 0.003 0.000 0.227 102 D C -0.079 176.225 176.300 0.006 0.000 1.150 102 D CA 0.343 54.396 54.000 0.088 0.000 1.046 102 D CB 0.038 40.991 40.800 0.256 0.000 1.098 102 D HN 0.386 nan 8.370 nan 0.000 0.502 103 I N 0.797 121.314 120.570 -0.088 0.000 2.827 103 I HA 0.676 4.848 4.170 0.003 0.000 0.298 103 I C -1.854 174.282 176.117 0.032 0.000 1.235 103 I CA -0.637 60.674 61.300 0.018 0.000 1.021 103 I CB 1.823 39.881 38.000 0.098 0.000 1.259 103 I HN 0.249 nan 8.210 nan 0.000 0.427 104 A N 6.719 129.658 122.820 0.199 0.000 2.594 104 A HA 0.793 5.115 4.320 0.003 0.000 0.295 104 A C -2.192 175.636 177.584 0.407 0.000 1.071 104 A CA -0.504 51.727 52.037 0.322 0.000 0.685 104 A CB 1.696 20.786 19.000 0.150 0.000 1.285 104 A HN 0.618 nan 8.150 nan 0.000 0.405 105 L N 1.377 122.902 121.223 0.503 0.000 2.346 105 L HA 0.704 5.046 4.340 0.003 0.000 0.274 105 L C -0.474 176.706 176.870 0.516 0.000 1.007 105 L CA -0.323 54.783 54.840 0.443 0.000 0.818 105 L CB 2.042 44.265 42.059 0.274 0.000 1.284 105 L HN 0.759 nan 8.230 nan 0.000 0.424 106 M N 3.009 122.884 119.600 0.458 0.000 2.259 106 M HA 0.391 4.873 4.480 0.003 0.000 0.304 106 M C -0.876 175.513 176.300 0.148 0.000 1.019 106 M CA -0.764 54.718 55.300 0.304 0.000 0.922 106 M CB 2.328 35.036 32.600 0.181 0.000 1.600 106 M HN 0.250 nan 8.290 nan 0.000 0.433 107 K N 2.907 123.248 120.400 -0.097 0.000 2.211 107 K HA 0.535 4.856 4.320 0.003 0.000 0.275 107 K C -1.339 175.070 176.600 -0.318 0.000 1.024 107 K CA -0.402 55.506 56.287 -0.631 0.000 0.887 107 K CB 0.733 32.826 32.500 -0.679 0.000 1.084 107 K HN 0.496 nan 8.250 nan 0.000 0.463 108 L N 4.429 125.460 121.223 -0.321 0.000 2.418 108 L HA 0.275 4.617 4.340 0.003 0.000 0.265 108 L C 1.387 178.166 176.870 -0.152 0.000 1.143 108 L CA 0.379 55.123 54.840 -0.160 0.000 0.809 108 L CB 0.984 42.982 42.059 -0.102 0.000 1.124 108 L HN 0.785 nan 8.230 nan 0.000 0.456 109 K N 0.841 121.187 120.400 -0.090 0.000 2.057 109 K HA -0.053 4.268 4.320 0.003 0.000 0.207 109 K C -0.036 176.523 176.600 -0.069 0.000 1.049 109 K CA 1.463 57.706 56.287 -0.073 0.000 0.931 109 K CB 0.180 32.652 32.500 -0.045 0.000 0.714 109 K HN 0.446 nan 8.250 nan 0.000 0.440 110 K N 0.212 120.576 120.400 -0.060 0.000 2.426 110 K HA 0.318 4.639 4.320 0.003 0.000 0.251 110 K C -2.791 173.775 176.600 -0.056 0.000 0.941 110 K CA -2.221 54.034 56.287 -0.053 0.000 0.808 110 K CB 2.159 34.638 32.500 -0.035 0.000 1.265 110 K HN -0.250 nan 8.250 nan 0.000 0.432 111 P HA -0.016 nan 4.420 nan 0.000 0.268 111 P C -0.837 176.425 177.300 -0.064 0.000 1.205 111 P CA -0.390 62.670 63.100 -0.067 0.000 0.771 111 P CB 0.646 32.297 31.700 -0.082 0.000 0.858 112 V N 2.537 122.422 119.914 -0.049 0.000 2.617 112 V HA 0.639 4.761 4.120 0.003 0.000 0.298 112 V C -0.222 175.790 176.094 -0.138 0.000 1.048 112 V CA -0.669 61.618 62.300 -0.021 0.000 0.964 112 V CB 1.155 33.030 31.823 0.086 0.000 1.004 112 V HN 0.662 nan 8.190 nan 0.000 0.466 113 A N 5.711 128.481 122.820 -0.083 0.000 2.301 113 A HA 0.725 5.047 4.320 0.003 0.000 0.298 113 A C -0.555 177.052 177.584 0.039 0.000 1.185 113 A CA -0.430 51.519 52.037 -0.147 0.000 0.830 113 A CB 0.156 19.120 19.000 -0.059 0.000 1.112 113 A HN 0.650 nan 8.150 nan 0.000 0.508 114 F N 1.530 121.515 119.950 0.059 0.000 2.440 114 F HA 0.528 5.057 4.527 0.003 0.000 0.323 114 F C 1.360 177.203 175.800 0.071 0.000 1.192 114 F CA 0.061 58.112 58.000 0.085 0.000 1.252 114 F CB 0.816 39.888 39.000 0.119 0.000 1.214 114 F HN 0.788 nan 8.300 nan 0.000 0.578 115 S N -0.830 115.034 115.700 0.274 0.000 2.873 115 S HA 0.324 4.796 4.470 0.003 0.000 0.303 115 S C -0.072 174.490 174.600 -0.063 0.000 1.222 115 S CA -0.681 57.575 58.200 0.094 0.000 0.923 115 S CB 1.022 64.288 63.200 0.109 0.000 1.286 115 S HN 0.313 nan 8.310 nan 0.000 0.571 116 D N 0.065 120.270 120.400 -0.326 0.000 2.317 116 D HA 0.159 4.801 4.640 0.003 0.000 0.211 116 D C 0.629 176.538 176.300 -0.651 0.000 0.966 116 D CA 1.190 54.846 54.000 -0.573 0.000 0.876 116 D CB -0.246 40.062 40.800 -0.821 0.000 0.927 116 D HN 0.599 nan 8.370 nan 0.000 0.519 117 Y N -0.749 119.530 120.300 -0.035 0.000 2.481 117 Y HA 0.382 4.934 4.550 0.003 0.000 0.247 117 Y C 0.626 176.506 175.900 -0.033 0.000 1.151 117 Y CA -0.305 57.758 58.100 -0.062 0.000 1.238 117 Y CB 0.906 39.338 38.460 -0.046 0.000 1.179 117 Y HN -0.219 nan 8.280 nan 0.000 0.524 118 I N 0.777 121.422 120.570 0.126 0.000 2.439 118 I HA 0.362 4.534 4.170 0.003 0.000 0.283 118 I C -1.270 174.914 176.117 0.111 0.000 1.023 118 I CA -0.504 60.888 61.300 0.154 0.000 1.100 118 I CB 1.434 39.584 38.000 0.250 0.000 1.238 118 I HN 0.083 nan 8.210 nan 0.000 0.445 119 H N 7.152 126.136 119.070 -0.143 0.000 3.086 119 H HA 0.390 4.947 4.556 0.003 0.000 0.353 119 H C -2.915 172.324 175.328 -0.148 0.000 1.134 119 H CA -1.014 54.811 56.048 -0.371 0.000 1.248 119 H CB 3.099 32.728 29.762 -0.221 0.000 1.878 119 H HN 0.216 nan 8.280 nan 0.000 0.527 120 P HA 0.093 nan 4.420 nan 0.000 0.275 120 P C -0.417 176.878 177.300 -0.008 0.000 1.227 120 P CA -0.212 62.772 63.100 -0.194 0.000 0.781 120 P CB 1.829 33.357 31.700 -0.287 0.000 0.906 121 V N 3.660 123.542 119.914 -0.052 0.000 3.036 121 V HA 0.222 4.343 4.120 0.003 0.000 0.308 121 V C 0.010 175.938 176.094 -0.276 0.000 1.070 121 V CA -0.280 61.745 62.300 -0.457 0.000 1.056 121 V CB 1.177 32.413 31.823 -0.980 0.000 1.084 121 V HN 0.703 nan 8.190 nan 0.000 0.471 122 C N 4.449 123.540 119.300 -0.348 0.000 2.351 122 C HA 0.577 5.039 4.460 0.003 0.000 0.359 122 C C -0.142 174.850 174.990 0.004 0.000 1.193 122 C CA -0.775 58.106 59.018 -0.228 0.000 2.270 122 C CB 0.749 28.142 27.740 -0.579 0.000 2.369 122 C HN 0.676 nan 8.230 nan 0.000 0.553 123 L N 4.833 126.142 121.223 0.144 0.000 2.309 123 L HA 0.510 4.852 4.340 0.003 0.000 0.282 123 L C -1.702 175.379 176.870 0.353 0.000 1.036 123 L CA -1.563 53.408 54.840 0.217 0.000 0.806 123 L CB 0.916 43.059 42.059 0.139 0.000 1.220 123 L HN 0.511 nan 8.230 nan 0.000 0.429 124 P HA 0.170 nan 4.420 nan 0.000 0.272 124 P C -1.457 175.926 177.300 0.139 0.000 1.230 124 P CA -0.329 62.815 63.100 0.073 0.000 0.788 124 P CB 0.918 32.631 31.700 0.021 0.000 0.949 125 D N -0.048 120.313 120.400 -0.065 0.000 2.414 125 D HA 0.232 4.873 4.640 0.003 0.000 0.241 125 D C 1.242 177.337 176.300 -0.342 0.000 1.008 125 D CA -1.074 52.935 54.000 0.016 0.000 1.001 125 D CB 0.943 41.744 40.800 0.001 0.000 1.277 125 D HN 0.298 nan 8.370 nan 0.000 0.538 126 R N 0.011 120.330 120.500 -0.301 0.000 2.134 126 R HA -0.281 4.060 4.340 0.003 0.000 0.248 126 R C 1.184 177.205 176.300 -0.464 0.000 1.143 126 R CA 2.186 57.917 56.100 -0.615 0.000 0.957 126 R CB -0.119 30.122 30.300 -0.099 0.000 0.867 126 R HN 0.466 nan 8.270 nan 0.000 0.441 127 E N 0.088 120.126 120.200 -0.270 0.000 2.051 127 E HA -0.064 4.288 4.350 0.003 0.000 0.192 127 E C 0.444 176.884 176.600 -0.267 0.000 0.991 127 E CA 1.418 57.687 56.400 -0.218 0.000 0.799 127 E CB -0.355 29.260 29.700 -0.142 0.000 0.748 127 E HN 0.238 nan 8.360 nan 0.000 0.449 128 T N 2.494 116.850 114.554 -0.330 0.000 2.829 128 T HA 0.072 4.424 4.350 0.003 0.000 0.293 128 T C 0.527 175.005 174.700 -0.371 0.000 0.970 128 T CA 0.174 62.036 62.100 -0.398 0.000 1.168 128 T CB 0.411 68.876 68.868 -0.671 0.000 0.911 128 T HN 0.085 nan 8.240 nan 0.000 0.535 129 L N 1.630 122.786 121.223 -0.112 0.000 2.794 129 L HA -0.120 4.221 4.340 0.003 0.000 0.442 129 L C 0.537 177.311 176.870 -0.160 0.000 0.710 129 L CA 0.608 55.436 54.840 -0.020 0.000 2.990 129 L CB -1.705 40.340 42.059 -0.023 0.000 0.803 129 L HN 0.514 nan 8.230 nan 0.000 0.711 130 L N 2.936 124.002 121.223 -0.262 0.000 2.376 130 L HA 0.280 4.621 4.340 0.003 0.000 0.250 130 L C 0.665 177.294 176.870 -0.401 0.000 1.335 130 L CA 1.153 55.781 54.840 -0.354 0.000 1.214 130 L CB -0.504 41.336 42.059 -0.364 0.000 1.395 130 L HN 0.256 nan 8.230 nan 0.000 0.424 131 Q N 1.423 120.910 119.800 -0.522 0.000 2.372 131 Q HA 0.658 5.000 4.340 0.003 0.000 0.273 131 Q C -0.224 175.514 176.000 -0.437 0.000 1.078 131 Q CA -0.970 54.476 55.803 -0.594 0.000 0.806 131 Q CB 1.984 30.114 28.738 -1.013 0.000 1.332 131 Q HN 0.485 nan 8.270 nan 0.000 0.435 132 A N 0.848 123.499 122.820 -0.282 0.000 2.567 132 A HA 0.392 4.713 4.320 0.003 0.000 0.240 132 A C 1.222 178.769 177.584 -0.062 0.000 1.053 132 A CA 1.333 53.274 52.037 -0.161 0.000 0.755 132 A CB -0.687 18.235 19.000 -0.131 0.000 0.978 132 A HN 1.079 nan 8.150 nan 0.000 0.507 133 G N 1.027 109.827 108.800 -0.000 0.000 2.279 133 G HA2 -0.228 3.734 3.960 0.003 0.000 0.223 133 G HA3 -0.228 3.734 3.960 0.003 0.000 0.223 133 G C 0.112 175.124 174.900 0.187 0.000 1.015 133 G CA 0.251 45.403 45.100 0.087 0.000 0.621 133 G HN 0.787 nan 8.290 nan 0.000 0.506 134 Y N 2.634 122.891 120.300 -0.070 0.000 2.442 134 Y HA 0.490 5.042 4.550 0.003 0.000 0.330 134 Y C 1.290 177.161 175.900 -0.048 0.000 1.129 134 Y CA -0.367 57.694 58.100 -0.064 0.000 1.365 134 Y CB 0.562 38.970 38.460 -0.086 0.000 1.233 134 Y HN 0.156 nan 8.280 nan 0.000 0.529 135 K N 1.917 122.352 120.400 0.059 0.000 2.118 135 K HA 0.634 4.956 4.320 0.003 0.000 0.264 135 K C 0.366 176.958 176.600 -0.014 0.000 1.000 135 K CA -0.458 55.842 56.287 0.022 0.000 0.929 135 K CB 1.150 33.647 32.500 -0.005 0.000 1.021 135 K HN 0.858 nan 8.250 nan 0.000 0.463 136 G N 0.807 109.545 108.800 -0.104 0.000 2.818 136 G HA2 0.535 4.497 3.960 0.003 0.000 0.286 136 G HA3 0.535 4.497 3.960 0.003 0.000 0.286 136 G C -1.475 173.103 174.900 -0.537 0.000 1.364 136 G CA -0.656 44.129 45.100 -0.527 0.000 0.938 136 G HN 0.512 nan 8.290 nan 0.000 0.490 137 R N -0.478 119.660 120.500 -0.603 0.000 2.621 137 R HA 0.660 5.002 4.340 0.003 0.000 0.292 137 R C -1.549 174.584 176.300 -0.278 0.000 0.969 137 R CA -0.439 55.498 56.100 -0.271 0.000 0.887 137 R CB 2.151 32.438 30.300 -0.021 0.000 1.180 137 R HN 0.347 nan 8.270 nan 0.000 0.450 138 V N 2.705 122.564 119.914 -0.093 0.000 2.680 138 V HA 0.556 4.678 4.120 0.003 0.000 0.309 138 V C -0.398 175.707 176.094 0.019 0.000 1.052 138 V CA -0.707 61.619 62.300 0.044 0.000 0.908 138 V CB 2.061 34.002 31.823 0.197 0.000 1.001 138 V HN 0.998 nan 8.190 nan 0.000 0.431 139 T N 0.263 114.823 114.554 0.010 0.000 2.900 139 T HA 0.938 5.290 4.350 0.003 0.000 0.295 139 T C -0.209 174.404 174.700 -0.145 0.000 1.044 139 T CA -0.428 61.609 62.100 -0.104 0.000 0.995 139 T CB 2.065 70.831 68.868 -0.171 0.000 1.072 139 T HN 1.363 nan 8.240 nan 0.000 0.473 140 G N -0.008 108.632 108.800 -0.266 0.000 2.523 140 G HA2 0.463 4.424 3.960 0.003 0.000 0.291 140 G HA3 0.463 4.424 3.960 0.003 0.000 0.291 140 G C -1.158 173.577 174.900 -0.274 0.000 1.450 140 G CA -0.841 44.118 45.100 -0.235 0.000 0.790 140 G HN 0.662 nan 8.290 nan 0.000 0.496 141 W N 1.042 122.371 121.300 0.049 0.000 3.123 141 W HA 0.350 5.012 4.660 0.002 0.000 0.383 141 W C 1.073 177.618 176.519 0.043 0.000 1.102 141 W CA -0.151 57.213 57.345 0.032 0.000 1.865 141 W CB 0.872 30.352 29.460 0.033 0.000 1.111 141 W HN 0.791 nan 8.180 nan 0.000 0.621 142 G N 1.383 110.313 108.800 0.217 0.000 2.611 142 G HA2 0.010 3.972 3.960 0.003 0.000 0.273 142 G HA3 0.010 3.972 3.960 0.003 0.000 0.273 142 G C 0.423 175.394 174.900 0.119 0.000 1.305 142 G CA -0.518 44.678 45.100 0.161 0.000 1.010 142 G HN -0.105 nan 8.290 nan 0.000 0.509 143 N N -0.728 118.031 118.700 0.099 0.000 2.345 143 N HA -0.031 4.710 4.740 0.003 0.000 0.243 143 N C 1.240 176.791 175.510 0.068 0.000 1.246 143 N CA 0.050 53.146 53.050 0.077 0.000 0.863 143 N CB 1.166 39.693 38.487 0.067 0.000 1.096 143 N HN 0.325 nan 8.380 nan 0.000 0.446 144 L N -0.151 121.106 121.223 0.057 0.000 2.416 144 L HA 0.083 4.424 4.340 0.003 0.000 0.216 144 L C 0.852 177.748 176.870 0.044 0.000 1.098 144 L CA 0.597 55.467 54.840 0.049 0.000 0.840 144 L CB -0.094 41.990 42.059 0.043 0.000 0.981 144 L HN 0.534 nan 8.230 nan 0.000 0.462 145 K N -0.604 119.822 120.400 0.043 0.000 2.512 145 K HA 0.202 4.523 4.320 0.003 0.000 0.263 145 K C 0.141 176.764 176.600 0.039 0.000 0.966 145 K CA -0.576 55.733 56.287 0.038 0.000 0.851 145 K CB 2.130 34.649 32.500 0.031 0.000 1.395 145 K HN -0.172 nan 8.250 nan 0.000 0.440 146 E N 0.994 121.216 120.200 0.036 0.000 2.058 146 E HA -0.147 4.205 4.350 0.003 0.000 0.194 146 E C 0.520 177.140 176.600 0.033 0.000 0.997 146 E CA 1.647 58.068 56.400 0.036 0.000 0.801 146 E CB 0.040 29.759 29.700 0.032 0.000 0.746 146 E HN 0.686 nan 8.360 nan 0.000 0.450 151 Q N 1.291 121.121 119.800 0.051 0.000 2.240 151 Q HA 0.655 4.997 4.340 0.003 0.000 0.260 151 Q C -2.762 173.279 176.000 0.067 0.000 1.018 151 Q CA -1.991 53.852 55.803 0.067 0.000 0.898 151 Q CB 2.080 30.866 28.738 0.079 0.000 1.301 151 Q HN 0.291 nan 8.270 nan 0.000 0.469 152 P HA 0.040 nan 4.420 nan 0.000 0.279 152 P C -0.193 177.160 177.300 0.088 0.000 1.252 152 P CA -0.299 62.848 63.100 0.079 0.000 0.811 152 P CB 1.744 33.493 31.700 0.082 0.000 1.035 153 S N 0.627 116.361 115.700 0.056 0.000 2.470 153 S HA 0.125 4.596 4.470 0.003 0.000 0.222 153 S C 0.680 175.300 174.600 0.033 0.000 1.024 153 S CA 0.146 58.370 58.200 0.041 0.000 0.931 153 S CB -0.020 63.194 63.200 0.023 0.000 0.791 153 S HN 0.316 nan 8.310 nan 0.000 0.513 154 V N 1.716 121.636 119.914 0.010 0.000 3.001 154 V HA 0.499 4.620 4.120 0.003 0.000 0.314 154 V C -0.549 175.499 176.094 -0.078 0.000 1.099 154 V CA -1.143 61.086 62.300 -0.118 0.000 0.989 154 V CB 1.830 33.509 31.823 -0.239 0.000 1.040 154 V HN 0.425 nan 8.190 nan 0.000 0.434 155 L N 3.827 124.919 121.223 -0.218 0.000 2.578 155 L HA 0.152 4.493 4.340 0.003 0.000 0.279 155 L C 0.122 176.818 176.870 -0.292 0.000 1.227 155 L CA 0.952 55.506 54.840 -0.477 0.000 0.900 155 L CB 0.161 41.892 42.059 -0.547 0.000 1.144 155 L HN 0.615 nan 8.230 nan 0.000 0.496 156 Q N 3.948 123.584 119.800 -0.272 0.000 2.215 156 Q HA 0.634 4.975 4.340 0.003 0.000 0.256 156 Q C -1.013 174.907 176.000 -0.133 0.000 0.972 156 Q CA -0.510 55.212 55.803 -0.136 0.000 0.889 156 Q CB 2.297 30.996 28.738 -0.066 0.000 1.281 156 Q HN 0.601 nan 8.270 nan 0.000 0.456 157 V N 0.802 120.675 119.914 -0.068 0.000 2.888 157 V HA 0.765 4.886 4.120 0.003 0.000 0.309 157 V C -1.525 174.568 176.094 -0.001 0.000 1.114 157 V CA -0.655 61.616 62.300 -0.049 0.000 0.940 157 V CB 2.350 34.135 31.823 -0.063 0.000 1.021 157 V HN 0.572 nan 8.190 nan 0.000 0.426 158 V N 2.818 122.742 119.914 0.018 0.000 2.971 158 V HA 0.643 4.764 4.120 0.003 0.000 0.309 158 V C -0.707 175.413 176.094 0.043 0.000 1.130 158 V CA -1.005 61.328 62.300 0.055 0.000 0.964 158 V CB 1.904 33.783 31.823 0.094 0.000 1.029 158 V HN 0.912 nan 8.190 nan 0.000 0.427 159 N N 2.917 121.659 118.700 0.070 0.000 2.419 159 N HA 0.793 5.534 4.740 0.003 0.000 0.277 159 N C -1.323 174.224 175.510 0.062 0.000 1.006 159 N CA -0.595 52.481 53.050 0.043 0.000 0.923 159 N CB 1.852 40.381 38.487 0.069 0.000 1.140 159 N HN 0.592 nan 8.380 nan 0.000 0.488 160 L N 2.844 124.060 121.223 -0.013 0.000 2.401 160 L HA 0.609 4.951 4.340 0.003 0.000 0.266 160 L C -2.394 174.418 176.870 -0.096 0.000 0.991 160 L CA -2.115 52.662 54.840 -0.104 0.000 0.818 160 L CB 2.647 44.720 42.059 0.023 0.000 1.321 160 L HN 0.323 nan 8.230 nan 0.000 0.413 161 P HA 0.260 nan 4.420 nan 0.000 0.284 161 P C -0.567 176.689 177.300 -0.074 0.000 1.253 161 P CA -0.245 62.773 63.100 -0.136 0.000 0.800 161 P CB 1.279 32.855 31.700 -0.206 0.000 0.961 162 I N 2.257 122.807 120.570 -0.032 0.000 2.575 162 I HA 0.124 4.296 4.170 0.003 0.000 0.285 162 I C 0.561 176.592 176.117 -0.144 0.000 1.085 162 I CA -0.377 60.855 61.300 -0.114 0.000 1.403 162 I CB 0.831 38.706 38.000 -0.208 0.000 1.409 162 I HN 0.066 nan 8.210 nan 0.000 0.557 163 V N 4.827 124.626 119.914 -0.192 0.000 2.667 163 V HA 0.197 4.319 4.120 0.003 0.000 0.308 163 V C -0.271 175.697 176.094 -0.211 0.000 1.048 163 V CA -0.946 61.211 62.300 -0.239 0.000 0.928 163 V CB 1.749 33.306 31.823 -0.442 0.000 1.004 163 V HN 0.653 nan 8.190 nan 0.000 0.444 164 E N 2.096 122.193 120.200 -0.172 0.000 2.502 164 E HA -0.002 4.350 4.350 0.003 0.000 0.261 164 E C 1.100 177.632 176.600 -0.113 0.000 0.974 164 E CA 0.225 56.550 56.400 -0.124 0.000 0.936 164 E CB 0.246 29.891 29.700 -0.091 0.000 0.926 164 E HN 0.535 nan 8.360 nan 0.000 0.459 165 R N 4.114 124.575 120.500 -0.065 0.000 2.103 165 R HA -0.164 4.178 4.340 0.003 0.000 0.242 165 R C -0.865 175.433 176.300 -0.002 0.000 1.142 165 R CA 1.691 57.781 56.100 -0.017 0.000 0.960 165 R CB -0.930 29.379 30.300 0.015 0.000 0.858 165 R HN 0.467 nan 8.270 nan 0.000 0.439 166 P HA -0.168 nan 4.420 nan 0.000 0.214 166 P C 1.355 178.658 177.300 0.005 0.000 1.163 166 P CA 1.369 64.472 63.100 0.005 0.000 0.889 166 P CB -0.021 31.677 31.700 -0.003 0.000 0.790 167 V N -0.551 119.339 119.914 -0.040 0.000 2.324 167 V HA -0.317 3.804 4.120 0.003 0.000 0.250 167 V C 2.545 178.605 176.094 -0.057 0.000 1.060 167 V CA 2.105 64.369 62.300 -0.061 0.000 1.042 167 V CB -1.614 30.113 31.823 -0.161 0.000 0.650 167 V HN 0.227 nan 8.190 nan 0.000 0.450 168 c N -0.303 118.237 118.600 -0.100 0.000 2.432 168 c HA -0.165 4.407 4.570 0.003 0.000 0.277 168 c C 2.750 176.991 174.090 0.252 0.000 1.249 168 c CA 1.005 57.345 56.329 0.018 0.000 1.725 168 c CB -1.002 41.495 42.510 -0.020 0.000 2.028 168 c HN 0.548 nan 8.230 nan 0.000 0.477 169 K N 0.716 121.220 120.400 0.174 0.000 2.002 169 K HA -0.135 4.186 4.320 0.003 0.000 0.209 169 K C 1.217 177.906 176.600 0.148 0.000 1.048 169 K CA 1.495 57.883 56.287 0.168 0.000 0.930 169 K CB -0.317 32.248 32.500 0.108 0.000 0.714 169 K HN 0.457 nan 8.250 nan 0.000 0.438 170 D N 0.232 120.704 120.400 0.120 0.000 2.371 170 D HA -0.051 4.591 4.640 0.003 0.000 0.234 170 D C 1.219 177.605 176.300 0.145 0.000 1.049 170 D CA 0.664 54.730 54.000 0.110 0.000 0.907 170 D CB 0.169 41.020 40.800 0.084 0.000 0.891 170 D HN 0.213 nan 8.370 nan 0.000 0.531 171 S N -1.880 113.943 115.700 0.206 0.000 2.523 171 S HA 0.115 4.587 4.470 0.003 0.000 0.217 171 S C 0.830 175.561 174.600 0.218 0.000 0.996 171 S CA -0.322 58.027 58.200 0.247 0.000 0.921 171 S CB 0.997 64.443 63.200 0.411 0.000 0.829 171 S HN 0.066 nan 8.310 nan 0.000 0.495 172 T N 0.164 114.834 114.554 0.194 0.000 2.816 172 T HA 0.472 4.823 4.350 0.003 0.000 0.299 172 T C -0.285 174.470 174.700 0.093 0.000 1.230 172 T CA -0.759 61.434 62.100 0.155 0.000 1.007 172 T CB 1.609 70.600 68.868 0.205 0.000 1.289 172 T HN 0.074 nan 8.240 nan 0.000 0.508 173 R N 0.820 121.350 120.500 0.050 0.000 2.290 173 R HA 0.262 4.604 4.340 0.003 0.000 0.197 173 R C 0.489 176.771 176.300 -0.030 0.000 0.913 173 R CA -0.118 55.989 56.100 0.011 0.000 1.040 173 R CB 0.164 30.462 30.300 -0.004 0.000 0.992 173 R HN 0.460 nan 8.270 nan 0.000 0.500 174 I N 2.074 122.611 120.570 -0.054 0.000 2.588 174 I HA 0.002 4.174 4.170 0.003 0.000 0.283 174 I C 0.897 176.955 176.117 -0.098 0.000 1.119 174 I CA -0.038 61.165 61.300 -0.162 0.000 1.419 174 I CB 0.426 38.196 38.000 -0.383 0.000 1.394 174 I HN -0.047 nan 8.210 nan 0.000 0.562 175 R N 6.151 126.579 120.500 -0.120 0.000 2.345 175 R HA 0.184 4.526 4.340 0.003 0.000 0.331 175 R C -0.395 175.889 176.300 -0.028 0.000 1.067 175 R CA -0.551 55.513 56.100 -0.061 0.000 0.962 175 R CB 0.140 30.394 30.300 -0.076 0.000 0.987 175 R HN 0.348 nan 8.270 nan 0.000 0.451 176 I N 3.752 124.352 120.570 0.051 0.000 2.638 176 I HA 0.071 4.243 4.170 0.003 0.000 0.286 176 I C 1.157 177.339 176.117 0.108 0.000 1.088 176 I CA 0.276 61.657 61.300 0.136 0.000 1.397 176 I CB 0.962 39.096 38.000 0.223 0.000 1.414 176 I HN 0.696 nan 8.210 nan 0.000 0.566 177 T N 0.224 114.859 114.554 0.134 0.000 2.888 177 T HA 0.378 4.730 4.350 0.003 0.000 0.288 177 T C 0.492 175.265 174.700 0.122 0.000 1.063 177 T CA -0.641 61.514 62.100 0.092 0.000 1.010 177 T CB 1.738 70.637 68.868 0.052 0.000 1.214 177 T HN 0.409 nan 8.240 nan 0.000 0.533 178 D N 0.198 120.645 120.400 0.079 0.000 2.310 178 D HA 0.014 4.656 4.640 0.003 0.000 0.212 178 D C 1.049 177.400 176.300 0.086 0.000 0.965 178 D CA 0.896 54.941 54.000 0.075 0.000 0.879 178 D CB -0.329 40.482 40.800 0.018 0.000 0.921 178 D HN 0.640 nan 8.370 nan 0.000 0.510 179 N N -0.762 117.993 118.700 0.093 0.000 2.313 179 N HA 0.153 4.895 4.740 0.003 0.000 0.207 179 N C -0.011 175.642 175.510 0.239 0.000 1.141 179 N CA 0.112 53.235 53.050 0.121 0.000 0.830 179 N CB 0.348 38.859 38.487 0.039 0.000 1.008 179 N HN 0.082 nan 8.380 nan 0.000 0.481 180 M N 0.398 120.166 119.600 0.279 0.000 2.619 180 M HA 0.512 4.993 4.480 0.003 0.000 0.297 180 M C -1.438 175.065 176.300 0.338 0.000 1.229 180 M CA -1.127 54.338 55.300 0.275 0.000 0.860 180 M CB 2.231 35.040 32.600 0.349 0.000 1.741 180 M HN -0.059 nan 8.290 nan 0.000 0.462 181 F N -0.111 119.911 119.950 0.119 0.000 2.668 181 F HA 0.840 5.369 4.527 0.003 0.000 0.309 181 F C -1.257 174.393 175.800 -0.249 0.000 1.117 181 F CA -1.611 56.353 58.000 -0.060 0.000 0.951 181 F CB 0.686 39.596 39.000 -0.149 0.000 1.323 181 F HN 0.860 nan 8.300 nan 0.000 0.451 182 c N 1.840 120.334 118.600 -0.177 0.000 2.667 182 c HA 1.041 5.613 4.570 0.003 0.000 0.323 182 c C -0.571 173.405 174.090 -0.191 0.000 1.214 182 c CA -0.019 55.976 56.329 -0.557 0.000 1.721 182 c CB 0.800 42.519 42.510 -1.317 0.000 2.275 182 c HN 1.721 nan 8.230 nan 0.000 0.491 183 A N 1.456 124.219 122.820 -0.094 0.000 2.488 183 A HA 0.720 5.042 4.320 0.003 0.000 0.298 183 A C -1.531 176.121 177.584 0.113 0.000 1.044 183 A CA -0.457 51.569 52.037 -0.018 0.000 0.693 183 A CB 0.646 19.616 19.000 -0.050 0.000 1.272 183 A HN 0.919 nan 8.150 nan 0.000 0.402 184 Y N 1.377 121.793 120.300 0.193 0.000 2.304 184 Y HA 0.241 4.793 4.550 0.003 0.000 0.327 184 Y C 1.541 177.561 175.900 0.200 0.000 1.209 184 Y CA 0.127 58.324 58.100 0.162 0.000 1.299 184 Y CB 1.363 39.878 38.460 0.091 0.000 1.249 184 Y HN 0.757 nan 8.280 nan 0.000 0.519 185 K N 1.706 122.327 120.400 0.370 0.000 2.366 185 K HA -0.020 4.301 4.320 0.003 0.000 0.198 185 K C 0.043 176.747 176.600 0.173 0.000 1.044 185 K CA 0.274 56.740 56.287 0.298 0.000 0.973 185 K CB -0.044 32.603 32.500 0.245 0.000 0.767 185 K HN 0.630 nan 8.250 nan 0.000 0.475 186 K N 1.245 121.454 120.400 -0.319 0.000 2.406 186 K HA -0.280 4.041 4.320 0.003 0.000 0.443 186 K C 0.148 176.476 176.600 -0.453 0.000 2.139 186 K CA 1.252 57.222 56.287 -0.529 0.000 1.603 186 K CB -0.193 31.674 32.500 -1.055 0.000 0.989 186 K HN 0.388 nan 8.250 nan 0.000 0.477 187 R N -0.574 119.795 120.500 -0.218 0.000 2.962 187 R HA 0.804 5.146 4.340 0.003 0.000 0.256 187 R C -0.388 176.036 176.300 0.208 0.000 1.199 187 R CA -0.724 55.425 56.100 0.081 0.000 1.012 187 R CB 1.638 31.963 30.300 0.041 0.000 1.289 187 R HN 0.970 nan 8.270 nan 0.000 0.462 188 G N 0.040 108.955 108.800 0.192 0.000 2.317 188 G HA2 0.312 4.274 3.960 0.003 0.000 0.445 188 G HA3 0.312 4.274 3.960 0.003 0.000 0.445 188 G C -2.064 172.931 174.900 0.159 0.000 1.486 188 G CA -0.072 45.130 45.100 0.170 0.000 0.991 188 G HN 0.815 nan 8.290 nan 0.000 0.660 189 D N -1.179 119.300 120.400 0.131 0.000 2.807 189 D HA 0.730 5.372 4.640 0.003 0.000 0.279 189 D C 0.309 176.683 176.300 0.123 0.000 1.247 189 D CA 0.706 54.784 54.000 0.130 0.000 0.749 189 D CB 1.189 42.041 40.800 0.088 0.000 1.264 189 D HN 1.299 nan 8.370 nan 0.000 0.421 190 A N -0.171 122.727 122.820 0.130 0.000 2.240 190 A HA 0.815 5.137 4.320 0.003 0.000 0.292 190 A C -0.039 177.592 177.584 0.078 0.000 1.121 190 A CA -0.008 52.097 52.037 0.114 0.000 0.851 190 A CB 0.707 19.778 19.000 0.119 0.000 1.167 190 A HN 0.779 nan 8.150 nan 0.000 0.503 191 c N -1.776 116.872 118.600 0.080 0.000 3.284 191 c HA 0.484 5.056 4.570 0.003 0.000 0.348 191 c C -0.312 173.832 174.090 0.089 0.000 1.448 191 c CA -0.521 55.853 56.329 0.074 0.000 1.223 191 c CB 0.597 43.150 42.510 0.071 0.000 1.588 191 c HN 1.091 nan 8.230 nan 0.000 0.451 192 E N 0.393 120.644 120.200 0.086 0.000 2.568 192 E HA 0.330 4.682 4.350 0.003 0.000 0.262 192 E C 1.114 177.781 176.600 0.112 0.000 0.961 192 E CA 1.768 58.226 56.400 0.098 0.000 0.945 192 E CB 0.072 29.820 29.700 0.080 0.000 0.924 192 E HN 1.617 nan 8.360 nan 0.000 0.467 193 G N 4.387 113.267 108.800 0.133 0.000 2.279 193 G HA2 -0.241 3.720 3.960 0.003 0.000 0.223 193 G HA3 -0.241 3.720 3.960 0.003 0.000 0.223 193 G C 0.646 175.653 174.900 0.179 0.000 1.015 193 G CA 0.279 45.470 45.100 0.151 0.000 0.621 193 G HN 0.663 nan 8.290 nan 0.000 0.506 194 D N 1.266 121.762 120.400 0.160 0.000 2.348 194 D HA 0.230 4.872 4.640 0.003 0.000 0.211 194 D C 1.381 177.782 176.300 0.168 0.000 0.998 194 D CA 0.720 54.814 54.000 0.157 0.000 0.873 194 D CB 0.113 40.990 40.800 0.129 0.000 0.925 194 D HN 0.375 nan 8.370 nan 0.000 0.524 195 S N -0.310 115.501 115.700 0.184 0.000 2.571 195 S HA 0.217 4.689 4.470 0.003 0.000 0.298 195 S C 1.633 176.309 174.600 0.127 0.000 1.280 195 S CA 0.935 59.261 58.200 0.209 0.000 1.052 195 S CB 0.634 64.026 63.200 0.320 0.000 0.799 195 S HN 0.492 nan 8.310 nan 0.000 0.501 196 G N 2.029 110.892 108.800 0.105 0.000 2.212 196 G HA2 -0.221 3.741 3.960 0.003 0.000 0.266 196 G HA3 -0.221 3.741 3.960 0.003 0.000 0.266 196 G C 0.444 175.439 174.900 0.157 0.000 0.978 196 G CA 0.112 45.265 45.100 0.089 0.000 0.632 196 G HN 1.178 nan 8.290 nan 0.000 0.537 197 G N 0.833 109.741 108.800 0.180 0.000 2.594 197 G HA2 0.540 4.501 3.960 0.003 0.000 0.243 197 G HA3 0.540 4.501 3.960 0.003 0.000 0.243 197 G C -1.792 173.252 174.900 0.239 0.000 1.229 197 G CA -0.152 45.066 45.100 0.198 0.000 0.843 197 G HN 0.351 nan 8.290 nan 0.000 0.578 198 P HA 0.234 nan 4.420 nan 0.000 0.286 198 P C -1.288 176.178 177.300 0.277 0.000 1.269 198 P CA -0.368 62.881 63.100 0.248 0.000 0.787 198 P CB 1.201 33.027 31.700 0.211 0.000 0.920 199 F N 5.722 125.764 119.950 0.152 0.000 2.361 199 F HA 0.402 4.930 4.527 0.002 0.000 0.364 199 F C -0.427 175.436 175.800 0.104 0.000 1.117 199 F CA -0.573 57.479 58.000 0.086 0.000 1.071 199 F CB 0.883 39.850 39.000 -0.054 0.000 1.188 199 F HN 0.204 nan 8.300 nan 0.000 0.464 200 V N 4.011 123.836 119.914 -0.148 0.000 3.103 200 V HA 0.718 4.840 4.120 0.003 0.000 0.318 200 V C -0.714 175.393 176.094 0.022 0.000 1.114 200 V CA -1.030 61.296 62.300 0.043 0.000 1.020 200 V CB 2.154 34.073 31.823 0.160 0.000 1.085 200 V HN 0.847 nan 8.190 nan 0.000 0.446 201 M N 1.783 121.472 119.600 0.148 0.000 2.433 201 M HA 0.508 4.990 4.480 0.003 0.000 0.290 201 M C -1.015 175.191 176.300 -0.157 0.000 1.173 201 M CA -0.495 54.811 55.300 0.009 0.000 0.905 201 M CB 2.752 35.357 32.600 0.009 0.000 1.692 201 M HN 0.815 nan 8.290 nan 0.000 0.462 202 K N 1.237 121.283 120.400 -0.590 0.000 2.234 202 K HA 0.409 4.731 4.320 0.003 0.000 0.277 202 K C 0.189 176.547 176.600 -0.403 0.000 1.038 202 K CA -0.142 55.592 56.287 -0.922 0.000 0.888 202 K CB 1.600 33.185 32.500 -1.524 0.000 1.091 202 K HN 0.734 nan 8.250 nan 0.000 0.467 203 S N 3.619 119.202 115.700 -0.195 0.000 2.154 203 S HA -0.150 4.322 4.470 0.003 0.000 0.154 203 S C 0.738 175.262 174.600 -0.127 0.000 1.392 203 S CA 1.322 59.477 58.200 -0.075 0.000 2.418 203 S CB -0.259 63.002 63.200 0.102 0.000 0.325 203 S HN 1.038 nan 8.310 nan 0.000 0.348 204 N N 1.848 120.547 118.700 -0.001 0.000 2.231 204 N HA -0.334 4.408 4.740 0.003 0.000 0.232 204 N C 0.157 175.662 175.510 -0.008 0.000 1.357 204 N CA 1.796 54.852 53.050 0.010 0.000 0.795 204 N CB -2.431 36.084 38.487 0.047 0.000 1.266 204 N HN 0.737 nan 8.380 nan 0.000 0.616 205 N N -2.300 116.372 118.700 -0.046 0.000 2.828 205 N HA -0.211 4.531 4.740 0.003 0.000 0.248 205 N C -0.902 174.538 175.510 -0.118 0.000 1.044 205 N CA 1.083 54.080 53.050 -0.089 0.000 0.851 205 N CB -0.534 37.929 38.487 -0.041 0.000 1.136 205 N HN 0.624 nan 8.380 nan 0.000 0.572 206 R N -0.591 119.844 120.500 -0.109 0.000 2.573 206 R HA 0.344 4.686 4.340 0.003 0.000 0.272 206 R C -0.475 175.643 176.300 -0.304 0.000 1.009 206 R CA -0.357 55.646 56.100 -0.163 0.000 1.059 206 R CB 0.618 30.766 30.300 -0.253 0.000 1.112 206 R HN 0.049 nan 8.270 nan 0.000 0.517 207 W N 1.255 122.394 121.300 -0.267 0.000 2.390 207 W HA 0.311 4.973 4.660 0.003 0.000 0.312 207 W C -0.586 175.600 176.519 -0.555 0.000 1.123 207 W CA -0.001 57.171 57.345 -0.289 0.000 1.202 207 W CB 0.633 29.927 29.460 -0.276 0.000 1.251 207 W HN 0.383 nan 8.180 nan 0.000 0.511 208 Y N 1.122 121.410 120.300 -0.021 0.000 2.446 208 Y HA 0.247 4.799 4.550 0.003 0.000 0.345 208 Y C 0.078 175.951 175.900 -0.046 0.000 0.984 208 Y CA -1.372 56.691 58.100 -0.063 0.000 1.058 208 Y CB 1.932 40.370 38.460 -0.037 0.000 1.220 208 Y HN 0.285 nan 8.280 nan 0.000 0.455 209 Q N 3.243 123.100 119.800 0.095 0.000 2.349 209 Q HA 0.232 4.573 4.340 0.003 0.000 0.254 209 Q C -0.016 176.114 176.000 0.217 0.000 0.980 209 Q CA -0.395 55.474 55.803 0.110 0.000 0.924 209 Q CB 0.719 29.486 28.738 0.049 0.000 1.209 209 Q HN 0.771 nan 8.270 nan 0.000 0.445 210 M N 1.835 121.609 119.600 0.289 0.000 2.486 210 M HA 0.271 4.752 4.480 0.003 0.000 0.264 210 M C 0.739 177.260 176.300 0.369 0.000 1.125 210 M CA 0.570 56.032 55.300 0.269 0.000 1.144 210 M CB 0.130 32.848 32.600 0.197 0.000 1.353 210 M HN 0.577 nan 8.290 nan 0.000 0.466 211 G N 0.103 109.177 108.800 0.456 0.000 2.766 211 G HA2 0.751 4.712 3.960 0.003 0.000 0.288 211 G HA3 0.751 4.712 3.960 0.003 0.000 0.288 211 G C -1.484 173.614 174.900 0.330 0.000 1.408 211 G CA -0.582 44.726 45.100 0.346 0.000 0.852 211 G HN 0.127 nan 8.290 nan 0.000 0.487 212 I N 0.397 121.130 120.570 0.271 0.000 2.533 212 I HA 0.246 4.418 4.170 0.003 0.000 0.290 212 I C -0.138 176.125 176.117 0.243 0.000 1.056 212 I CA -1.039 60.422 61.300 0.269 0.000 1.057 212 I CB 2.472 40.589 38.000 0.196 0.000 1.240 212 I HN 0.139 nan 8.210 nan 0.000 0.423 213 V N 5.235 125.300 119.914 0.250 0.000 2.452 213 V HA -0.056 4.065 4.120 0.003 0.000 0.286 213 V C 0.922 177.042 176.094 0.043 0.000 0.995 213 V CA 0.803 63.113 62.300 0.016 0.000 1.116 213 V CB 0.514 32.407 31.823 0.117 0.000 0.954 213 V HN 0.960 nan 8.190 nan 0.000 0.473 214 S N 5.579 121.218 115.700 -0.102 0.000 2.583 214 S HA 0.320 4.792 4.470 0.003 0.000 0.203 214 S C 0.165 174.859 174.600 0.157 0.000 0.952 214 S CA 0.058 58.354 58.200 0.159 0.000 0.887 214 S CB 0.401 63.719 63.200 0.196 0.000 0.857 214 S HN 0.861 nan 8.310 nan 0.000 0.611 215 W N -0.191 121.039 121.300 -0.117 0.000 3.018 215 W HA 0.695 5.356 4.660 0.002 0.000 0.352 215 W C -0.427 176.076 176.519 -0.028 0.000 1.230 215 W CA -0.641 56.634 57.345 -0.117 0.000 1.162 215 W CB 0.385 29.758 29.460 -0.144 0.000 1.483 215 W HN 0.543 nan 8.180 nan 0.000 0.584 216 G N 0.155 109.107 108.800 0.253 0.000 2.523 216 G HA2 0.472 4.434 3.960 0.003 0.000 0.291 216 G HA3 0.472 4.434 3.960 0.003 0.000 0.291 216 G C -2.021 173.027 174.900 0.247 0.000 1.450 216 G CA -0.844 44.341 45.100 0.141 0.000 0.790 216 G HN 0.492 nan 8.290 nan 0.000 0.496 220 c N 0.616 119.239 118.600 0.037 0.000 3.236 220 c HA 0.776 5.348 4.570 0.003 0.000 0.208 220 c C 0.107 174.214 174.090 0.029 0.000 1.879 220 c CA -0.498 55.854 56.329 0.037 0.000 1.262 220 c CB -1.249 41.288 42.510 0.045 0.000 2.186 220 c HN 0.595 nan 8.230 nan 0.000 0.552 221 R N 0.405 120.890 120.500 -0.025 0.000 4.287 221 R HA 0.119 4.460 4.340 0.003 0.000 0.240 221 R C -2.055 174.200 176.300 -0.075 0.000 1.008 221 R CA -0.615 55.466 56.100 -0.031 0.000 1.248 221 R CB 0.789 31.079 30.300 -0.018 0.000 1.227 221 R HN 0.253 nan 8.270 nan 0.000 0.590 222 D N 0.651 121.019 120.400 -0.053 0.000 2.488 222 D HA 0.269 4.911 4.640 0.003 0.000 0.238 222 D C 1.444 177.684 176.300 -0.099 0.000 1.138 222 D CA 2.214 56.173 54.000 -0.068 0.000 0.873 222 D CB 0.605 41.390 40.800 -0.024 0.000 1.183 222 D HN 0.748 nan 8.370 nan 0.000 0.458 223 G N 1.170 109.870 108.800 -0.167 0.000 2.284 223 G HA2 -0.271 3.691 3.960 0.003 0.000 0.247 223 G HA3 -0.271 3.691 3.960 0.003 0.000 0.247 223 G C 0.367 175.099 174.900 -0.280 0.000 1.012 223 G CA 0.076 45.090 45.100 -0.143 0.000 0.618 223 G HN 0.424 nan 8.290 nan 0.000 0.521 224 K N -0.047 120.139 120.400 -0.358 0.000 2.118 224 K HA 0.746 5.067 4.320 0.003 0.000 0.254 224 K C -0.743 175.505 176.600 -0.587 0.000 0.961 224 K CA -0.484 55.641 56.287 -0.270 0.000 0.876 224 K CB 1.343 33.805 32.500 -0.064 0.000 1.077 224 K HN 0.300 nan 8.250 nan 0.000 0.440 225 Y N -1.561 118.771 120.300 0.053 0.000 2.576 225 Y HA 0.435 4.987 4.550 0.004 0.000 0.346 225 Y C 0.801 176.617 175.900 -0.141 0.000 1.018 225 Y CA -1.161 56.899 58.100 -0.067 0.000 1.050 225 Y CB 1.841 40.184 38.460 -0.195 0.000 1.280 225 Y HN 0.667 nan 8.280 nan 0.000 0.474 226 G N 0.890 109.671 108.800 -0.031 0.000 2.395 226 G HA2 0.501 4.462 3.960 0.003 0.000 0.283 226 G HA3 0.501 4.462 3.960 0.003 0.000 0.283 226 G C -1.549 173.014 174.900 -0.562 0.000 1.178 226 G CA -0.172 44.806 45.100 -0.203 0.000 0.837 226 G HN 0.306 nan 8.290 nan 0.000 0.518 227 F N 0.385 119.811 119.950 -0.872 0.000 2.480 227 F HA 0.588 5.116 4.527 0.002 0.000 0.329 227 F C -0.457 174.699 175.800 -1.075 0.000 1.091 227 F CA -0.492 56.944 58.000 -0.940 0.000 0.972 227 F CB 2.109 40.186 39.000 -1.539 0.000 1.150 227 F HN 0.331 nan 8.300 nan 0.000 0.467 228 Y N -0.321 119.593 120.300 -0.644 0.000 2.499 228 Y HA 0.427 4.979 4.550 0.003 0.000 0.347 228 Y C 0.097 175.685 175.900 -0.520 0.000 0.987 228 Y CA -1.490 56.207 58.100 -0.672 0.000 1.044 228 Y CB 1.583 39.317 38.460 -1.209 0.000 1.245 228 Y HN 0.388 nan 8.280 nan 0.000 0.461 229 T N 2.403 116.920 114.554 -0.062 0.000 2.834 229 T HA -0.028 4.324 4.350 0.003 0.000 0.298 229 T C -0.160 174.626 174.700 0.143 0.000 0.966 229 T CA -0.127 62.021 62.100 0.079 0.000 1.141 229 T CB -0.204 68.744 68.868 0.134 0.000 0.905 229 T HN 0.462 nan 8.240 nan 0.000 0.535 230 H N 4.688 123.854 119.070 0.160 0.000 3.291 230 H HA 0.123 4.681 4.556 0.003 0.000 0.256 230 H C 1.099 176.578 175.328 0.251 0.000 1.315 230 H CA -0.574 55.665 56.048 0.319 0.000 1.521 230 H CB -0.274 29.668 29.762 0.301 0.000 1.621 230 H HN 0.401 nan 8.280 nan 0.000 0.498 231 V N 5.746 125.919 119.914 0.431 0.000 2.324 231 V HA -0.315 3.807 4.120 0.003 0.000 0.250 231 V C 2.206 178.521 176.094 0.369 0.000 1.060 231 V CA 2.024 64.537 62.300 0.354 0.000 1.042 231 V CB -0.904 31.096 31.823 0.294 0.000 0.650 231 V HN 0.596 nan 8.190 nan 0.000 0.450 232 F N 1.004 121.186 119.950 0.387 0.000 2.171 232 F HA -0.112 4.417 4.527 0.003 0.000 0.300 232 F C 2.516 178.411 175.800 0.158 0.000 1.090 232 F CA 1.438 59.592 58.000 0.257 0.000 1.293 232 F CB -0.283 38.873 39.000 0.259 0.000 1.013 232 F HN -0.037 nan 8.300 nan 0.000 0.486 233 R N 0.437 120.917 120.500 -0.032 0.000 2.159 233 R HA -0.058 4.283 4.340 0.003 0.000 0.237 233 R C 1.810 178.020 176.300 -0.151 0.000 1.131 233 R CA 1.165 57.118 56.100 -0.245 0.000 0.982 233 R CB -0.858 29.282 30.300 -0.267 0.000 0.868 233 R HN 0.383 nan 8.270 nan 0.000 0.453 234 L N 0.240 121.457 121.223 -0.011 0.000 2.728 234 L HA 0.136 4.477 4.340 0.003 0.000 0.238 234 L C 1.856 178.807 176.870 0.135 0.000 1.143 234 L CA -0.192 54.715 54.840 0.112 0.000 0.937 234 L CB 0.089 42.264 42.059 0.194 0.000 1.225 234 L HN -0.110 nan 8.230 nan 0.000 0.507 235 K N 1.491 121.860 120.400 -0.052 0.000 2.074 235 K HA -0.208 4.114 4.320 0.003 0.000 0.209 235 K C 1.860 178.427 176.600 -0.055 0.000 1.048 235 K CA 1.760 58.006 56.287 -0.068 0.000 0.926 235 K CB 0.035 32.394 32.500 -0.235 0.000 0.713 235 K HN 0.161 nan 8.250 nan 0.000 0.444 236 K N -1.316 119.043 120.400 -0.069 0.000 2.097 236 K HA -0.153 4.168 4.320 0.003 0.000 0.205 236 K C 1.960 178.569 176.600 0.015 0.000 1.050 236 K CA 1.423 57.688 56.287 -0.037 0.000 0.938 236 K CB -0.365 32.115 32.500 -0.033 0.000 0.718 236 K HN 0.339 nan 8.250 nan 0.000 0.442 237 W N 1.836 123.108 121.300 -0.047 0.000 2.402 237 W HA -0.069 4.592 4.660 0.003 0.000 0.286 237 W C 1.356 177.829 176.519 -0.076 0.000 1.221 237 W CA 0.948 58.270 57.345 -0.038 0.000 1.257 237 W CB -0.067 29.418 29.460 0.042 0.000 1.120 237 W HN -0.089 nan 8.180 nan 0.000 0.551 238 I N 0.568 121.025 120.570 -0.187 0.000 2.202 238 I HA -0.339 3.832 4.170 0.003 0.000 0.242 238 I C 2.560 178.386 176.117 -0.485 0.000 1.091 238 I CA 1.678 62.719 61.300 -0.432 0.000 1.368 238 I CB -0.722 37.192 38.000 -0.144 0.000 1.058 238 I HN 0.032 nan 8.210 nan 0.000 0.410 239 Q N 0.795 120.416 119.800 -0.298 0.000 2.061 239 Q HA -0.243 4.099 4.340 0.003 0.000 0.204 239 Q C 2.205 178.008 176.000 -0.329 0.000 0.984 239 Q CA 1.609 57.248 55.803 -0.272 0.000 0.846 239 Q CB -0.164 28.478 28.738 -0.159 0.000 0.902 239 Q HN 0.433 nan 8.270 nan 0.000 0.421 240 K N 0.172 120.384 120.400 -0.313 0.000 1.988 240 K HA -0.202 4.120 4.320 0.003 0.000 0.221 240 K C 2.165 178.510 176.600 -0.425 0.000 1.053 240 K CA 1.860 57.962 56.287 -0.309 0.000 0.959 240 K CB -0.588 31.768 32.500 -0.239 0.000 0.728 240 K HN 0.017 nan 8.250 nan 0.000 0.447 241 V N 1.907 121.454 119.914 -0.612 0.000 2.250 241 V HA -0.317 3.805 4.120 0.003 0.000 0.253 241 V C 2.288 178.032 176.094 -0.584 0.000 1.065 241 V CA 2.005 63.928 62.300 -0.628 0.000 1.039 241 V CB -0.473 30.716 31.823 -1.058 0.000 0.647 241 V HN 0.313 nan 8.190 nan 0.000 0.446 242 I N 1.106 121.214 120.570 -0.771 0.000 2.142 242 I HA -0.206 3.965 4.170 0.003 0.000 0.240 242 I C 1.981 177.909 176.117 -0.315 0.000 1.078 242 I CA 2.005 62.836 61.300 -0.782 0.000 1.343 242 I CB -0.550 36.910 38.000 -0.901 0.000 1.046 242 I HN 0.538 nan 8.210 nan 0.000 0.405 243 D N -0.559 119.674 120.400 -0.277 0.000 2.328 243 D HA -0.099 4.542 4.640 0.003 0.000 0.226 243 D C 1.619 177.804 176.300 -0.193 0.000 1.066 243 D CA 0.377 54.277 54.000 -0.167 0.000 0.861 243 D CB -0.110 40.604 40.800 -0.143 0.000 0.912 243 D HN 0.311 nan 8.370 nan 0.000 0.521 244 Q N -0.949 118.670 119.800 -0.303 0.000 2.378 244 Q HA 0.228 4.570 4.340 0.003 0.000 0.229 244 Q C -0.235 175.385 176.000 -0.633 0.000 0.882 244 Q CA 0.350 55.851 55.803 -0.504 0.000 0.936 244 Q CB 0.728 29.038 28.738 -0.714 0.000 1.092 244 Q HN 0.265 nan 8.270 nan 0.000 0.535 245 F N 0.000 119.945 119.950 -0.008 0.000 2.286 245 F HA 0.000 4.529 4.527 0.003 0.000 0.279 245 F CA 0.000 58.064 58.000 0.107 0.000 1.383 245 F CB 0.000 39.080 39.000 0.134 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574