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 3hkj_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWTGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSA DATA SEQUENCE GAXGcRXXKY GFYTHVFRLK KWIQKVIDQF GE 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 0.000 176.147 176.117 0.051 0.000 1.063 16 I CA 0.000 61.334 61.300 0.056 0.000 1.566 16 I CB 0.000 38.022 38.000 0.036 0.000 1.214 17 V N 5.099 125.051 119.914 0.063 0.000 2.435 17 V HA 0.472 4.748 4.120 0.259 0.000 0.290 17 V C 0.641 176.769 176.094 0.057 0.000 1.030 17 V CA -0.244 62.087 62.300 0.052 0.000 0.881 17 V CB 1.449 33.304 31.823 0.053 0.000 0.983 17 V HN 0.885 nan 8.190 nan 0.000 0.445 18 E N 1.603 121.825 120.200 0.036 0.000 2.971 18 E HA -0.186 4.320 4.350 0.259 0.000 0.278 18 E C 0.583 177.208 176.600 0.041 0.000 1.009 18 E CA 1.071 57.491 56.400 0.033 0.000 0.862 18 E CB -1.313 28.410 29.700 0.039 0.000 1.436 18 E HN 0.983 nan 8.360 nan 0.000 0.434 19 G N -0.193 108.629 108.800 0.037 0.000 2.849 19 G HA2 0.707 4.822 3.960 0.259 0.000 0.174 19 G HA3 0.707 4.822 3.960 0.259 0.000 0.174 19 G C 0.022 174.931 174.900 0.015 0.000 1.370 19 G CA 0.489 45.609 45.100 0.033 0.000 1.040 19 G HN 0.487 nan 8.290 nan 0.000 0.582 20 S N -1.515 114.187 115.700 0.003 0.000 2.643 20 S HA 0.426 5.051 4.470 0.259 0.000 0.270 20 S C -2.008 172.585 174.600 -0.012 0.000 1.166 20 S CA -0.869 57.331 58.200 -0.000 0.000 0.815 20 S CB 1.520 64.724 63.200 0.007 0.000 1.139 20 S HN 0.338 nan 8.310 nan 0.000 0.472 21 D N 1.688 122.089 120.400 0.001 0.000 2.458 21 D HA 0.512 5.308 4.640 0.259 0.000 0.243 21 D C 0.451 176.770 176.300 0.032 0.000 1.146 21 D CA 0.538 54.548 54.000 0.016 0.000 0.877 21 D CB 0.675 41.508 40.800 0.055 0.000 1.176 21 D HN 0.877 nan 8.370 nan 0.000 0.461 22 A N 3.015 125.854 122.820 0.032 0.000 2.371 22 A HA 0.206 4.681 4.320 0.259 0.000 0.257 22 A C 0.556 178.176 177.584 0.060 0.000 1.089 22 A CA -0.459 51.582 52.037 0.008 0.000 0.794 22 A CB 0.290 19.255 19.000 -0.058 0.000 1.029 22 A HN 0.550 nan 8.150 nan 0.000 0.488 23 E N 0.759 120.942 120.200 -0.028 0.000 2.392 23 E HA 0.161 4.666 4.350 0.259 0.000 0.256 23 E C -0.188 176.332 176.600 -0.134 0.000 1.145 23 E CA -0.539 55.819 56.400 -0.070 0.000 0.929 23 E CB 0.447 30.106 29.700 -0.068 0.000 0.998 23 E HN 0.473 nan 8.360 nan 0.000 0.442 24 I N 1.993 122.451 120.570 -0.187 0.000 2.662 24 I HA -0.044 4.281 4.170 0.259 0.000 0.285 24 I C 1.446 177.503 176.117 -0.101 0.000 1.161 24 I CA 1.076 62.270 61.300 -0.178 0.000 1.415 24 I CB -0.590 37.341 38.000 -0.115 0.000 1.385 24 I HN 0.893 nan 8.210 nan 0.000 0.552 25 G N 5.807 114.569 108.800 -0.064 0.000 2.168 25 G HA2 -0.354 3.761 3.960 0.259 0.000 0.257 25 G HA3 -0.354 3.761 3.960 0.259 0.000 0.257 25 G C 1.006 175.738 174.900 -0.281 0.000 0.997 25 G CA 0.659 45.669 45.100 -0.149 0.000 0.708 25 G HN 0.665 nan 8.290 nan 0.000 0.520 26 M N -0.113 119.328 119.600 -0.264 0.000 2.394 26 M HA 0.239 4.875 4.480 0.259 0.000 0.264 26 M C 1.344 177.312 176.300 -0.553 0.000 1.073 26 M CA 1.933 57.040 55.300 -0.322 0.000 1.111 26 M CB 0.288 32.758 32.600 -0.216 0.000 1.401 26 M HN 0.401 nan 8.290 nan 0.000 0.448 27 S N 0.733 116.062 115.700 -0.617 0.000 2.359 27 S HA 0.335 4.961 4.470 0.259 0.000 0.148 27 S C -1.917 172.088 174.600 -0.992 0.000 1.610 27 S CA -1.240 56.389 58.200 -0.952 0.000 1.274 27 S CB 0.549 63.441 63.200 -0.514 0.000 1.380 27 S HN 0.251 nan 8.310 nan 0.000 0.380 28 P HA -0.034 nan 4.420 nan 0.000 0.223 28 P C 0.723 177.814 177.300 -0.348 0.000 1.144 28 P CA 0.763 63.524 63.100 -0.566 0.000 0.783 28 P CB -0.289 31.148 31.700 -0.437 0.000 0.771 29 W N -0.891 120.406 121.300 -0.005 0.000 3.197 29 W HA 0.408 5.195 4.660 0.213 0.000 0.274 29 W C 0.678 177.232 176.519 0.058 0.000 1.297 29 W CA -0.685 56.669 57.345 0.014 0.000 1.662 29 W CB -1.528 27.926 29.460 -0.010 0.000 1.106 29 W HN -0.158 nan 8.180 nan 0.000 0.663 30 Q N 2.190 122.025 119.800 0.057 0.000 2.300 30 Q HA 0.268 4.764 4.340 0.259 0.000 0.280 30 Q C -0.725 175.430 176.000 0.259 0.000 1.033 30 Q CA 0.375 56.269 55.803 0.151 0.000 0.903 30 Q CB 0.816 29.536 28.738 -0.029 0.000 1.195 30 Q HN 0.118 nan 8.270 nan 0.000 0.386 31 V N 5.563 125.666 119.914 0.314 0.000 2.769 31 V HA 0.448 4.724 4.120 0.259 0.000 0.312 31 V C -0.452 175.868 176.094 0.377 0.000 1.061 31 V CA -0.887 61.598 62.300 0.308 0.000 0.931 31 V CB 2.029 33.991 31.823 0.232 0.000 1.010 31 V HN 0.930 nan 8.190 nan 0.000 0.433 32 M N 4.776 124.529 119.600 0.255 0.000 2.114 32 M HA 0.520 5.156 4.480 0.259 0.000 0.332 32 M C -1.374 175.002 176.300 0.126 0.000 1.014 32 M CA -0.602 54.786 55.300 0.147 0.000 0.956 32 M CB 0.942 33.404 32.600 -0.230 0.000 1.551 32 M HN 0.579 nan 8.290 nan 0.000 0.427 33 L N 5.763 127.069 121.223 0.139 0.000 2.385 33 L HA 0.270 4.766 4.340 0.259 0.000 0.281 33 L C -1.201 175.737 176.870 0.113 0.000 1.106 33 L CA -0.040 54.866 54.840 0.109 0.000 0.856 33 L CB 0.264 42.367 42.059 0.073 0.000 1.186 33 L HN 0.643 nan 8.230 nan 0.000 0.453 34 F N 5.085 125.008 119.950 -0.045 0.000 2.411 34 F HA 0.429 5.107 4.527 0.253 0.000 0.352 34 F C 0.632 176.400 175.800 -0.054 0.000 1.123 34 F CA -0.541 57.418 58.000 -0.067 0.000 1.044 34 F CB 0.834 39.779 39.000 -0.091 0.000 1.135 34 F HN 0.438 nan 8.300 nan 0.000 0.461 35 R N 2.380 122.582 120.500 -0.497 0.000 2.745 35 R HA 0.282 4.777 4.340 0.259 0.000 0.251 35 R C -0.279 175.819 176.300 -0.337 0.000 1.257 35 R CA -0.410 55.490 56.100 -0.333 0.000 1.102 35 R CB 0.664 30.775 30.300 -0.315 0.000 1.151 35 R HN 0.619 nan 8.270 nan 0.000 0.571 36 S N 1.454 117.110 115.700 -0.073 0.000 2.481 36 S HA 0.222 4.848 4.470 0.259 0.000 0.276 36 S C -1.929 172.625 174.600 -0.077 0.000 1.247 36 S CA -1.476 56.684 58.200 -0.067 0.000 1.053 36 S CB 0.421 63.601 63.200 -0.035 0.000 0.925 36 S HN 0.418 nan 8.310 nan 0.000 0.491 37 P HA 0.075 nan 4.420 nan 0.000 0.268 37 P C -0.851 176.350 177.300 -0.165 0.000 1.205 37 P CA -0.285 62.758 63.100 -0.094 0.000 0.771 37 P CB 0.384 32.036 31.700 -0.080 0.000 0.858 38 Q N 2.065 121.776 119.800 -0.147 0.000 2.244 38 Q HA 0.079 4.575 4.340 0.259 0.000 0.276 38 Q C 0.443 176.193 176.000 -0.417 0.000 1.122 38 Q CA 0.735 56.376 55.803 -0.269 0.000 0.920 38 Q CB 0.148 28.910 28.738 0.040 0.000 1.186 38 Q HN 0.547 nan 8.270 nan 0.000 0.393 39 E N 1.559 121.269 120.200 -0.816 0.000 2.409 39 E HA 0.278 4.784 4.350 0.259 0.000 0.280 39 E C -1.547 174.682 176.600 -0.618 0.000 1.079 39 E CA -1.030 55.047 56.400 -0.538 0.000 0.840 39 E CB 0.525 30.063 29.700 -0.271 0.000 1.309 39 E HN 0.296 nan 8.360 nan 0.000 0.447 40 L N 2.321 123.381 121.223 -0.271 0.000 2.462 40 L HA 0.131 4.627 4.340 0.259 0.000 0.272 40 L C -0.022 176.781 176.870 -0.112 0.000 1.166 40 L CA 0.018 54.779 54.840 -0.131 0.000 0.880 40 L CB 0.494 42.540 42.059 -0.022 0.000 1.142 40 L HN 0.781 nan 8.230 nan 0.000 0.473 41 L N 3.884 125.055 121.223 -0.087 0.000 2.185 41 L HA 0.156 4.652 4.340 0.259 0.000 0.198 41 L C 0.394 177.261 176.870 -0.005 0.000 1.079 41 L CA 0.720 55.523 54.840 -0.062 0.000 0.780 41 L CB 0.459 42.479 42.059 -0.066 0.000 0.955 41 L HN 0.729 nan 8.230 nan 0.000 0.462 42 c N -2.674 115.948 118.600 0.037 0.000 3.266 42 c HA 0.608 5.334 4.570 0.259 0.000 0.369 42 c C 0.370 174.553 174.090 0.156 0.000 1.580 42 c CA -0.657 55.716 56.329 0.074 0.000 1.165 42 c CB 0.977 43.492 42.510 0.008 0.000 1.835 42 c HN 0.519 nan 8.230 nan 0.000 0.433 43 G N -0.210 108.695 108.800 0.175 0.000 2.552 43 G HA2 0.905 5.021 3.960 0.259 0.000 0.318 43 G HA3 0.905 5.021 3.960 0.259 0.000 0.318 43 G C -0.767 174.251 174.900 0.196 0.000 1.240 43 G CA 0.395 45.640 45.100 0.242 0.000 1.002 43 G HN 1.700 nan 8.290 nan 0.000 0.493 44 A N -0.995 121.960 122.820 0.225 0.000 2.438 44 A HA 0.837 5.313 4.320 0.259 0.000 0.301 44 A C -0.518 177.208 177.584 0.237 0.000 1.101 44 A CA 0.194 52.355 52.037 0.206 0.000 0.621 44 A CB 0.866 19.976 19.000 0.183 0.000 1.350 44 A HN 2.189 nan 8.150 nan 0.000 0.496 45 S N -0.766 115.073 115.700 0.232 0.000 2.546 45 S HA 0.666 5.291 4.470 0.259 0.000 0.274 45 S C -1.285 173.458 174.600 0.238 0.000 1.121 45 S CA -0.553 57.802 58.200 0.259 0.000 0.887 45 S CB 1.404 64.746 63.200 0.238 0.000 1.094 45 S HN 1.982 nan 8.310 nan 0.000 0.474 46 L N 3.285 124.664 121.223 0.260 0.000 2.260 46 L HA 0.564 5.059 4.340 0.259 0.000 0.289 46 L C 0.485 177.459 176.870 0.173 0.000 1.057 46 L CA -0.350 54.623 54.840 0.222 0.000 0.811 46 L CB 0.378 42.564 42.059 0.212 0.000 1.184 46 L HN 0.857 nan 8.230 nan 0.000 0.429 47 I N 1.412 122.088 120.570 0.176 0.000 4.057 47 I HA 0.436 4.762 4.170 0.259 0.000 0.334 47 I C 0.148 176.344 176.117 0.133 0.000 1.308 47 I CA 0.214 61.584 61.300 0.117 0.000 1.125 47 I CB 0.015 38.085 38.000 0.117 0.000 1.034 47 I HN 0.608 nan 8.210 nan 0.000 0.401 48 S N 0.293 116.128 115.700 0.225 0.000 2.633 48 S HA 0.110 4.735 4.470 0.259 0.000 0.271 48 S C -0.108 174.727 174.600 0.392 0.000 1.112 48 S CA -0.133 58.251 58.200 0.308 0.000 0.828 48 S CB 0.833 64.217 63.200 0.308 0.000 1.086 48 S HN 0.295 nan 8.310 nan 0.000 0.461 49 D N 0.346 121.017 120.400 0.451 0.000 2.393 49 D HA -0.110 4.685 4.640 0.259 0.000 0.220 49 D C 1.022 177.402 176.300 0.134 0.000 0.974 49 D CA 1.103 55.268 54.000 0.276 0.000 0.931 49 D CB -0.084 40.667 40.800 -0.081 0.000 0.889 49 D HN 0.596 nan 8.370 nan 0.000 0.512 50 R N -2.224 118.354 120.500 0.130 0.000 2.544 50 R HA 0.252 4.747 4.340 0.259 0.000 0.303 50 R C -0.931 175.170 176.300 -0.332 0.000 0.939 50 R CA -0.436 55.600 56.100 -0.107 0.000 1.102 50 R CB 0.558 30.763 30.300 -0.158 0.000 1.440 50 R HN 0.048 nan 8.270 nan 0.000 0.532 51 W N 0.279 121.638 121.300 0.100 0.000 2.600 51 W HA 0.526 5.333 4.660 0.245 0.000 0.325 51 W C -0.930 175.654 176.519 0.109 0.000 1.034 51 W CA -0.719 56.680 57.345 0.091 0.000 1.226 51 W CB 1.903 31.396 29.460 0.056 0.000 1.379 51 W HN -0.352 nan 8.180 nan 0.000 0.466 52 V N 5.075 125.184 119.914 0.326 0.000 2.495 52 V HA 0.434 4.709 4.120 0.259 0.000 0.298 52 V C -0.776 175.486 176.094 0.281 0.000 1.031 52 V CA -1.031 61.425 62.300 0.259 0.000 0.871 52 V CB 1.535 33.469 31.823 0.185 0.000 0.988 52 V HN 0.352 nan 8.190 nan 0.000 0.432 53 L N 4.885 126.258 121.223 0.249 0.000 2.317 53 L HA 0.885 5.380 4.340 0.259 0.000 0.281 53 L C -0.074 176.919 176.870 0.206 0.000 1.024 53 L CA 0.953 55.938 54.840 0.241 0.000 0.810 53 L CB 1.807 43.999 42.059 0.223 0.000 1.240 53 L HN 0.832 nan 8.230 nan 0.000 0.427 54 T N 2.829 117.495 114.554 0.188 0.000 2.671 54 T HA 0.809 5.314 4.350 0.259 0.000 0.300 54 T C -1.354 173.400 174.700 0.090 0.000 1.238 54 T CA -0.046 62.134 62.100 0.134 0.000 1.020 54 T CB 1.107 70.035 68.868 0.100 0.000 1.503 54 T HN 0.907 nan 8.240 nan 0.000 0.497 55 A N 0.585 123.419 122.820 0.024 0.000 2.327 55 A HA 0.725 5.200 4.320 0.259 0.000 0.283 55 A C 1.444 178.941 177.584 -0.145 0.000 1.127 55 A CA 0.269 52.290 52.037 -0.027 0.000 0.810 55 A CB 0.316 19.316 19.000 0.001 0.000 1.066 55 A HN 1.181 nan 8.150 nan 0.000 0.492 56 A N 1.261 123.941 122.820 -0.234 0.000 1.930 56 A HA -0.138 4.337 4.320 0.259 0.000 0.217 56 A C 1.806 179.148 177.584 -0.403 0.000 1.175 56 A CA 1.725 53.488 52.037 -0.456 0.000 0.627 56 A CB -0.954 17.432 19.000 -1.023 0.000 0.815 56 A HN 1.102 nan 8.150 nan 0.000 0.443 57 H N -1.466 117.450 119.070 -0.258 0.000 2.521 57 H HA -0.076 4.632 4.556 0.252 0.000 0.286 57 H C 1.755 177.088 175.328 0.007 0.000 1.034 57 H CA 1.427 57.484 56.048 0.014 0.000 1.278 57 H CB -0.838 29.006 29.762 0.136 0.000 1.386 57 H HN 0.414 nan 8.280 nan 0.000 0.567 58 c N 1.163 119.422 118.600 -0.569 0.000 2.446 58 c HA 0.190 4.916 4.570 0.259 0.000 0.279 58 c C 1.606 175.600 174.090 -0.160 0.000 1.366 58 c CA -0.155 55.947 56.329 -0.378 0.000 1.763 58 c CB -0.647 41.674 42.510 -0.315 0.000 1.929 58 c HN 0.338 nan 8.230 nan 0.000 0.509 59 L N -0.328 120.818 121.223 -0.129 0.000 2.365 59 L HA 0.415 4.910 4.340 0.259 0.000 0.267 59 L C 0.464 177.307 176.870 -0.046 0.000 1.033 59 L CA -0.023 54.774 54.840 -0.072 0.000 0.802 59 L CB 0.721 42.746 42.059 -0.057 0.000 1.267 59 L HN -0.053 nan 8.230 nan 0.000 0.457 60 T N -1.362 113.166 114.554 -0.043 0.000 2.927 60 T HA 0.158 4.664 4.350 0.259 0.000 0.281 60 T C 0.833 175.506 174.700 -0.046 0.000 0.998 60 T CA -0.383 61.689 62.100 -0.047 0.000 1.019 60 T CB 1.228 70.070 68.868 -0.043 0.000 1.061 60 T HN 0.640 nan 8.240 nan 0.000 0.518 61 E N 1.800 121.966 120.200 -0.057 0.000 2.147 61 E HA -0.159 4.347 4.350 0.259 0.000 0.199 61 E C 1.735 178.313 176.600 -0.037 0.000 1.005 61 E CA 1.758 58.126 56.400 -0.053 0.000 0.810 61 E CB -0.228 29.430 29.700 -0.069 0.000 0.736 61 E HN 0.568 nan 8.360 nan 0.000 0.460 62 N N 0.214 118.893 118.700 -0.035 0.000 2.512 62 N HA -0.072 4.824 4.740 0.259 0.000 0.183 62 N C 0.308 175.805 175.510 -0.021 0.000 1.073 62 N CA 0.706 53.740 53.050 -0.026 0.000 0.911 62 N CB 0.209 38.680 38.487 -0.027 0.000 0.964 62 N HN 0.128 nan 8.380 nan 0.000 0.447 63 D N -0.500 119.885 120.400 -0.025 0.000 2.349 63 D HA 0.116 4.912 4.640 0.259 0.000 0.215 63 D C 0.164 176.454 176.300 -0.018 0.000 1.016 63 D CA 0.445 54.429 54.000 -0.026 0.000 0.870 63 D CB 0.640 41.418 40.800 -0.037 0.000 0.917 63 D HN 0.241 nan 8.370 nan 0.000 0.524 64 L N -0.263 120.958 121.223 -0.004 0.000 2.303 64 L HA 0.568 5.063 4.340 0.259 0.000 0.256 64 L C -0.582 176.315 176.870 0.045 0.000 1.034 64 L CA -0.903 53.950 54.840 0.022 0.000 0.832 64 L CB 2.337 44.403 42.059 0.011 0.000 1.403 64 L HN -0.309 nan 8.230 nan 0.000 0.419 65 L N 0.954 122.231 121.223 0.090 0.000 2.415 65 L HA 0.701 5.196 4.340 0.259 0.000 0.256 65 L C -1.052 175.870 176.870 0.086 0.000 1.010 65 L CA -1.057 53.827 54.840 0.073 0.000 0.826 65 L CB 2.604 44.706 42.059 0.072 0.000 1.405 65 L HN 0.380 nan 8.230 nan 0.000 0.410 66 V N -0.544 119.399 119.914 0.049 0.000 2.555 66 V HA 0.669 4.945 4.120 0.259 0.000 0.302 66 V C -0.682 175.428 176.094 0.027 0.000 1.038 66 V CA -0.664 61.673 62.300 0.062 0.000 0.887 66 V CB 1.768 33.635 31.823 0.072 0.000 0.991 66 V HN 0.767 nan 8.190 nan 0.000 0.434 67 R N 4.889 125.402 120.500 0.020 0.000 2.393 67 R HA 0.742 5.237 4.340 0.259 0.000 0.315 67 R C -1.027 175.306 176.300 0.055 0.000 0.952 67 R CA -0.516 55.573 56.100 -0.019 0.000 0.842 67 R CB 2.015 32.233 30.300 -0.136 0.000 1.163 67 R HN 0.788 nan 8.270 nan 0.000 0.450 68 I N 0.655 121.274 120.570 0.082 0.000 2.562 68 I HA 0.405 4.731 4.170 0.259 0.000 0.301 68 I C 1.063 177.260 176.117 0.133 0.000 1.003 68 I CA -0.532 60.848 61.300 0.134 0.000 1.127 68 I CB 2.017 40.104 38.000 0.145 0.000 1.304 68 I HN 0.882 nan 8.210 nan 0.000 0.446 69 G N 3.260 112.158 108.800 0.163 0.000 2.147 69 G HA2 -0.232 3.884 3.960 0.259 0.000 0.244 69 G HA3 -0.232 3.884 3.960 0.259 0.000 0.244 69 G C 0.104 175.085 174.900 0.135 0.000 1.005 69 G CA -0.178 45.017 45.100 0.159 0.000 0.713 69 G HN 0.615 nan 8.290 nan 0.000 0.515 70 K N -1.425 119.103 120.400 0.213 0.000 2.090 70 K HA 0.609 5.085 4.320 0.259 0.000 0.250 70 K C 0.769 177.637 176.600 0.447 0.000 1.004 70 K CA -0.227 56.208 56.287 0.246 0.000 0.919 70 K CB 1.126 33.710 32.500 0.141 0.000 1.045 70 K HN 0.342 nan 8.250 nan 0.000 0.471 71 H N -0.525 118.712 119.070 0.279 0.000 2.010 71 H HA 0.109 4.819 4.556 0.256 0.000 0.175 71 H C 0.032 175.592 175.328 0.387 0.000 0.966 71 H CA 0.228 56.435 56.048 0.264 0.000 1.080 71 H CB 0.037 29.851 29.762 0.088 0.000 1.072 71 H HN 0.466 nan 8.280 nan 0.000 0.373 72 S N 0.839 116.630 115.700 0.152 0.000 2.560 72 S HA 0.008 4.633 4.470 0.259 0.000 0.284 72 S C 1.477 176.115 174.600 0.062 0.000 1.327 72 S CA 0.145 58.381 58.200 0.059 0.000 1.055 72 S CB 0.620 63.849 63.200 0.049 0.000 0.868 72 S HN 0.575 nan 8.310 nan 0.000 0.506 73 R N 2.050 122.573 120.500 0.038 0.000 2.093 73 R HA -0.031 4.464 4.340 0.259 0.000 0.224 73 R C 1.883 178.067 176.300 -0.194 0.000 1.101 73 R CA 1.847 57.816 56.100 -0.220 0.000 0.979 73 R CB -0.498 29.817 30.300 0.024 0.000 0.877 73 R HN 0.844 nan 8.270 nan 0.000 0.441 74 T N -2.499 112.015 114.554 -0.068 0.000 2.990 74 T HA 0.281 4.786 4.350 0.259 0.000 0.249 74 T C 0.837 175.524 174.700 -0.022 0.000 1.039 74 T CA -0.456 61.622 62.100 -0.036 0.000 1.036 74 T CB 0.143 69.011 68.868 -0.000 0.000 0.994 74 T HN 0.011 nan 8.240 nan 0.000 0.489 75 R N 0.886 121.378 120.500 -0.013 0.000 2.539 75 R HA 0.391 4.887 4.340 0.259 0.000 0.275 75 R C -0.190 176.130 176.300 0.034 0.000 1.077 75 R CA -0.487 55.620 56.100 0.011 0.000 1.097 75 R CB 0.754 31.056 30.300 0.004 0.000 1.018 75 R HN 0.499 nan 8.270 nan 0.000 0.483 76 Y N 1.424 121.668 120.300 -0.094 0.000 2.421 76 Y HA 0.361 5.065 4.550 0.257 0.000 0.366 76 Y C 0.120 175.965 175.900 -0.091 0.000 1.360 76 Y CA -0.723 57.308 58.100 -0.115 0.000 1.663 76 Y CB 1.069 39.466 38.460 -0.106 0.000 1.677 76 Y HN 0.404 nan 8.280 nan 0.000 0.584 77 R N 1.059 121.079 120.500 -0.801 0.000 2.664 77 R HA 0.100 4.596 4.340 0.259 0.000 0.260 77 R C -1.215 174.879 176.300 -0.344 0.000 1.062 77 R CA -0.388 55.260 56.100 -0.754 0.000 0.902 77 R CB 1.049 30.918 30.300 -0.719 0.000 1.258 77 R HN 1.017 nan 8.270 nan 0.000 0.465 78 N N 1.675 120.247 118.700 -0.213 0.000 2.741 78 N HA -0.221 4.675 4.740 0.259 0.000 0.250 78 N C 0.100 175.540 175.510 -0.116 0.000 1.115 78 N CA 1.825 54.809 53.050 -0.111 0.000 0.724 78 N CB -0.682 37.750 38.487 -0.092 0.000 1.090 78 N HN 0.575 nan 8.380 nan 0.000 0.558 79 I N -0.643 119.827 120.570 -0.168 0.000 3.486 79 I HA -0.005 4.321 4.170 0.259 0.000 0.263 79 I C 0.949 176.991 176.117 -0.125 0.000 1.088 79 I CA -0.252 60.891 61.300 -0.262 0.000 1.548 79 I CB -0.037 37.680 38.000 -0.470 0.000 1.776 79 I HN 0.070 nan 8.210 nan 0.000 0.397 80 E N 3.402 123.539 120.200 -0.106 0.000 2.369 80 E HA 0.251 4.757 4.350 0.259 0.000 0.255 80 E C -0.364 176.261 176.600 0.042 0.000 1.172 80 E CA -0.395 56.001 56.400 -0.007 0.000 0.932 80 E CB 1.217 30.918 29.700 0.001 0.000 1.040 80 E HN -0.057 nan 8.360 nan 0.000 0.454 81 K N 1.677 122.114 120.400 0.062 0.000 2.507 81 K HA 0.329 4.804 4.320 0.259 0.000 0.251 81 K C -1.627 174.997 176.600 0.039 0.000 0.943 81 K CA -0.927 55.399 56.287 0.065 0.000 0.794 81 K CB 1.391 33.941 32.500 0.083 0.000 1.188 81 K HN 0.513 nan 8.250 nan 0.000 0.428 82 I N 1.986 122.565 120.570 0.016 0.000 2.336 82 I HA 0.298 4.624 4.170 0.259 0.000 0.292 82 I C -0.023 176.085 176.117 -0.015 0.000 0.991 82 I CA 0.024 61.307 61.300 -0.029 0.000 1.227 82 I CB 1.773 39.716 38.000 -0.094 0.000 1.366 82 I HN 0.364 nan 8.210 nan 0.000 0.466 83 S N 6.170 121.864 115.700 -0.009 0.000 2.568 83 S HA 0.684 5.310 4.470 0.259 0.000 0.293 83 S C -0.357 174.235 174.600 -0.013 0.000 1.089 83 S CA -0.876 57.319 58.200 -0.008 0.000 0.945 83 S CB 1.799 65.002 63.200 0.005 0.000 1.077 83 S HN 0.418 nan 8.310 nan 0.000 0.485 84 M N 1.953 121.539 119.600 -0.022 0.000 2.368 84 M HA 0.475 5.110 4.480 0.259 0.000 0.311 84 M C -0.920 175.359 176.300 -0.034 0.000 1.168 84 M CA -0.531 54.755 55.300 -0.024 0.000 1.044 84 M CB 0.537 33.120 32.600 -0.029 0.000 1.506 84 M HN 0.369 nan 8.290 nan 0.000 0.475 85 L N 1.120 122.321 121.223 -0.036 0.000 2.275 85 L HA 0.245 4.741 4.340 0.259 0.000 0.288 85 L C 1.100 177.927 176.870 -0.071 0.000 1.046 85 L CA -0.106 54.703 54.840 -0.053 0.000 0.805 85 L CB 1.208 43.243 42.059 -0.041 0.000 1.193 85 L HN 0.849 nan 8.230 nan 0.000 0.426 86 E N 2.416 122.558 120.200 -0.096 0.000 2.060 86 E HA -0.040 4.466 4.350 0.259 0.000 0.189 86 E C 0.065 176.598 176.600 -0.112 0.000 0.974 86 E CA 0.827 57.171 56.400 -0.093 0.000 0.808 86 E CB 0.631 30.269 29.700 -0.103 0.000 0.768 86 E HN 0.421 nan 8.360 nan 0.000 0.453 87 K N -0.256 120.057 120.400 -0.144 0.000 2.568 87 K HA 0.420 4.896 4.320 0.259 0.000 0.273 87 K C -1.854 174.563 176.600 -0.305 0.000 0.951 87 K CA -0.415 55.709 56.287 -0.271 0.000 0.854 87 K CB 1.437 33.706 32.500 -0.385 0.000 1.424 87 K HN 0.008 nan 8.250 nan 0.000 0.427 88 I N 3.452 123.770 120.570 -0.420 0.000 2.441 88 I HA 0.401 4.727 4.170 0.259 0.000 0.295 88 I C -0.978 174.879 176.117 -0.433 0.000 0.994 88 I CA -0.907 60.251 61.300 -0.237 0.000 1.144 88 I CB 1.280 39.215 38.000 -0.107 0.000 1.314 88 I HN 0.528 nan 8.210 nan 0.000 0.445 89 Y N 6.241 126.616 120.300 0.125 0.000 2.646 89 Y HA 0.397 5.100 4.550 0.254 0.000 0.334 89 Y C -0.129 175.983 175.900 0.353 0.000 1.004 89 Y CA -0.891 57.326 58.100 0.195 0.000 1.301 89 Y CB 0.595 39.153 38.460 0.163 0.000 1.093 89 Y HN 0.231 nan 8.280 nan 0.000 0.530 90 I N 3.010 123.771 120.570 0.319 0.000 2.496 90 I HA 0.005 4.330 4.170 0.259 0.000 0.285 90 I C 0.990 177.232 176.117 0.209 0.000 1.080 90 I CA -0.263 61.166 61.300 0.216 0.000 1.404 90 I CB 0.243 38.334 38.000 0.150 0.000 1.403 90 I HN 0.621 nan 8.210 nan 0.000 0.539 91 H N 9.332 128.281 119.070 -0.202 0.000 3.094 91 H HA 0.009 4.719 4.556 0.257 0.000 0.320 91 H C -1.457 173.794 175.328 -0.128 0.000 1.000 91 H CA -0.756 54.923 56.048 -0.615 0.000 1.413 91 H CB 1.159 30.380 29.762 -0.902 0.000 1.405 91 H HN 0.351 nan 8.280 nan 0.000 0.586 92 P HA -0.113 nan 4.420 nan 0.000 0.221 92 P C 0.513 177.916 177.300 0.173 0.000 1.145 92 P CA 1.207 64.342 63.100 0.059 0.000 0.795 92 P CB 0.313 32.024 31.700 0.019 0.000 0.775 93 R N -1.241 119.485 120.500 0.376 0.000 2.633 93 R HA 0.127 4.623 4.340 0.259 0.000 0.348 93 R C 0.039 176.408 176.300 0.115 0.000 1.100 93 R CA -0.763 55.454 56.100 0.195 0.000 1.068 93 R CB -0.261 30.122 30.300 0.138 0.000 1.351 93 R HN 0.136 nan 8.270 nan 0.000 0.575 94 Y N 2.100 122.435 120.300 0.059 0.000 2.677 94 Y HA 0.004 4.716 4.550 0.271 0.000 0.335 94 Y C -0.123 175.783 175.900 0.011 0.000 1.162 94 Y CA -0.626 57.483 58.100 0.016 0.000 1.483 94 Y CB 0.048 38.572 38.460 0.107 0.000 1.209 94 Y HN -0.090 nan 8.280 nan 0.000 0.528 95 N N 8.663 127.222 118.700 -0.235 0.000 2.645 95 N HA 0.031 4.927 4.740 0.259 0.000 0.233 95 N C -0.296 174.888 175.510 -0.543 0.000 1.058 95 N CA -0.466 52.313 53.050 -0.450 0.000 0.942 95 N CB -0.092 38.235 38.487 -0.265 0.000 1.210 95 N HN 0.854 nan 8.380 nan 0.000 0.512 96 W N 3.603 124.464 121.300 -0.731 0.000 3.066 96 W HA 0.188 5.001 4.660 0.254 0.000 0.442 96 W C 0.857 177.242 176.519 -0.223 0.000 0.820 96 W CA -0.633 56.407 57.345 -0.507 0.000 2.047 96 W CB -0.630 28.489 29.460 -0.568 0.000 0.980 96 W HN 0.431 nan 8.180 nan 0.000 0.825 97 E N 3.880 123.917 120.200 -0.270 0.000 2.755 97 E HA -0.402 4.103 4.350 0.259 0.000 0.241 97 E C 0.993 177.535 176.600 -0.097 0.000 0.977 97 E CA 3.506 59.808 56.400 -0.165 0.000 1.398 97 E CB -0.832 28.759 29.700 -0.182 0.000 1.343 97 E HN 0.470 nan 8.360 nan 0.000 0.482 98 N N -0.864 117.778 118.700 -0.097 0.000 2.381 98 N HA 0.087 4.983 4.740 0.259 0.000 0.257 98 N C -0.137 175.356 175.510 -0.027 0.000 1.409 98 N CA 0.578 53.594 53.050 -0.056 0.000 0.836 98 N CB -0.428 38.006 38.487 -0.088 0.000 1.384 98 N HN 0.401 nan 8.380 nan 0.000 0.490 99 L N -0.401 120.832 121.223 0.017 0.000 3.843 99 L HA -0.250 4.246 4.340 0.259 0.000 0.411 99 L C -0.399 176.529 176.870 0.097 0.000 1.205 99 L CA 0.825 55.756 54.840 0.151 0.000 0.945 99 L CB -1.718 40.420 42.059 0.132 0.000 1.929 99 L HN 0.290 nan 8.230 nan 0.000 0.934 100 D N 1.343 121.743 120.400 -0.000 0.000 2.414 100 D HA 0.186 4.981 4.640 0.259 0.000 0.242 100 D C 0.980 177.273 176.300 -0.013 0.000 1.129 100 D CA 0.322 54.292 54.000 -0.051 0.000 0.885 100 D CB 0.479 41.217 40.800 -0.102 0.000 1.198 100 D HN 0.193 nan 8.370 nan 0.000 0.437 101 R N 1.620 122.061 120.500 -0.098 0.000 3.336 101 R HA -0.209 4.287 4.340 0.259 0.000 0.260 101 R C -0.739 175.519 176.300 -0.071 0.000 1.032 101 R CA 0.534 56.503 56.100 -0.218 0.000 0.693 101 R CB -1.648 28.343 30.300 -0.515 0.000 1.134 101 R HN 0.481 nan 8.270 nan 0.000 0.433 102 D N 1.444 121.851 120.400 0.011 0.000 2.498 102 D HA 0.297 5.093 4.640 0.259 0.000 0.229 102 D C -0.058 176.197 176.300 -0.076 0.000 1.188 102 D CA 0.246 54.242 54.000 -0.006 0.000 1.028 102 D CB 0.035 40.898 40.800 0.105 0.000 1.087 102 D HN 0.408 nan 8.370 nan 0.000 0.510 103 I N 0.880 121.356 120.570 -0.157 0.000 2.918 103 I HA 0.675 5.001 4.170 0.259 0.000 0.301 103 I C -1.859 174.243 176.117 -0.024 0.000 1.312 103 I CA -0.655 60.615 61.300 -0.049 0.000 1.007 103 I CB 1.861 39.864 38.000 0.004 0.000 1.281 103 I HN 0.271 nan 8.210 nan 0.000 0.440 104 A N 6.623 129.535 122.820 0.154 0.000 2.594 104 A HA 0.799 5.274 4.320 0.259 0.000 0.295 104 A C -2.183 175.650 177.584 0.415 0.000 1.071 104 A CA -0.529 51.682 52.037 0.290 0.000 0.685 104 A CB 1.816 20.895 19.000 0.133 0.000 1.285 104 A HN 0.633 nan 8.150 nan 0.000 0.405 105 L N 1.177 122.718 121.223 0.529 0.000 2.346 105 L HA 0.697 5.193 4.340 0.259 0.000 0.274 105 L C -0.638 176.547 176.870 0.525 0.000 1.007 105 L CA -0.391 54.747 54.840 0.496 0.000 0.818 105 L CB 2.041 44.331 42.059 0.386 0.000 1.284 105 L HN 0.777 nan 8.230 nan 0.000 0.424 106 M N 3.693 123.555 119.600 0.437 0.000 2.197 106 M HA 0.376 5.012 4.480 0.259 0.000 0.301 106 M C -0.838 175.498 176.300 0.059 0.000 0.987 106 M CA -0.516 54.932 55.300 0.246 0.000 0.921 106 M CB 2.338 35.020 32.600 0.136 0.000 1.569 106 M HN 0.343 nan 8.290 nan 0.000 0.431 107 K N 4.339 124.631 120.400 -0.180 0.000 2.211 107 K HA 0.570 5.045 4.320 0.259 0.000 0.275 107 K C -0.978 175.401 176.600 -0.368 0.000 1.024 107 K CA -0.442 55.408 56.287 -0.729 0.000 0.887 107 K CB 0.920 32.892 32.500 -0.881 0.000 1.084 107 K HN 0.726 nan 8.250 nan 0.000 0.463 108 L N 4.157 125.173 121.223 -0.344 0.000 2.464 108 L HA 0.121 4.617 4.340 0.259 0.000 0.264 108 L C 1.580 178.353 176.870 -0.161 0.000 1.199 108 L CA -0.176 54.558 54.840 -0.176 0.000 0.818 108 L CB 0.537 42.529 42.059 -0.113 0.000 1.102 108 L HN 0.764 nan 8.230 nan 0.000 0.473 109 K N 0.484 120.826 120.400 -0.098 0.000 2.025 109 K HA -0.014 4.462 4.320 0.259 0.000 0.207 109 K C 0.115 176.674 176.600 -0.067 0.000 1.049 109 K CA 1.390 57.632 56.287 -0.076 0.000 0.933 109 K CB 0.213 32.682 32.500 -0.051 0.000 0.714 109 K HN 0.441 nan 8.250 nan 0.000 0.438 110 K N 0.513 120.878 120.400 -0.059 0.000 2.375 110 K HA 0.298 4.774 4.320 0.259 0.000 0.249 110 K C -2.714 173.856 176.600 -0.049 0.000 0.942 110 K CA -2.224 54.034 56.287 -0.048 0.000 0.806 110 K CB 2.023 34.503 32.500 -0.032 0.000 1.227 110 K HN -0.090 nan 8.250 nan 0.000 0.430 111 P HA 0.001 nan 4.420 nan 0.000 0.271 111 P C -0.622 176.653 177.300 -0.042 0.000 1.216 111 P CA -0.341 62.730 63.100 -0.048 0.000 0.776 111 P CB 1.005 32.669 31.700 -0.060 0.000 0.881 112 V N 2.580 122.485 119.914 -0.015 0.000 2.539 112 V HA 0.566 4.841 4.120 0.259 0.000 0.292 112 V C -0.014 176.039 176.094 -0.068 0.000 1.045 112 V CA -0.709 61.600 62.300 0.015 0.000 0.945 112 V CB 1.077 32.967 31.823 0.112 0.000 0.993 112 V HN 0.787 nan 8.190 nan 0.000 0.464 113 A N 6.319 129.114 122.820 -0.043 0.000 2.363 113 A HA 0.674 5.149 4.320 0.259 0.000 0.270 113 A C -0.443 177.204 177.584 0.105 0.000 1.121 113 A CA -0.348 51.627 52.037 -0.103 0.000 0.800 113 A CB 0.026 19.006 19.000 -0.034 0.000 1.052 113 A HN 0.688 nan 8.150 nan 0.000 0.493 114 F N 1.455 121.454 119.950 0.082 0.000 2.406 114 F HA 0.518 5.205 4.527 0.267 0.000 0.327 114 F C 1.307 177.172 175.800 0.108 0.000 1.153 114 F CA -0.142 57.929 58.000 0.118 0.000 1.218 114 F CB 0.885 39.979 39.000 0.157 0.000 1.215 114 F HN 0.760 nan 8.300 nan 0.000 0.570 115 S N -0.688 115.202 115.700 0.316 0.000 2.843 115 S HA 0.341 4.966 4.470 0.259 0.000 0.301 115 S C 0.086 174.679 174.600 -0.011 0.000 1.206 115 S CA -0.746 57.544 58.200 0.150 0.000 0.875 115 S CB 1.276 64.590 63.200 0.191 0.000 1.248 115 S HN 0.413 nan 8.310 nan 0.000 0.555 116 D N -0.112 120.135 120.400 -0.255 0.000 2.312 116 D HA 0.067 4.863 4.640 0.259 0.000 0.211 116 D C 0.549 176.469 176.300 -0.634 0.000 0.964 116 D CA 1.290 54.967 54.000 -0.539 0.000 0.877 116 D CB -0.165 40.143 40.800 -0.821 0.000 0.924 116 D HN 0.586 nan 8.370 nan 0.000 0.515 117 Y N -0.574 119.712 120.300 -0.023 0.000 2.430 117 Y HA 0.354 5.057 4.550 0.255 0.000 0.248 117 Y C 0.835 176.725 175.900 -0.016 0.000 1.108 117 Y CA -0.233 57.842 58.100 -0.043 0.000 1.264 117 Y CB 0.974 39.424 38.460 -0.017 0.000 1.172 117 Y HN -0.219 nan 8.280 nan 0.000 0.520 118 I N 0.725 121.394 120.570 0.166 0.000 2.439 118 I HA 0.349 4.675 4.170 0.259 0.000 0.283 118 I C -1.278 174.920 176.117 0.135 0.000 1.023 118 I CA -0.493 60.911 61.300 0.174 0.000 1.100 118 I CB 1.348 39.505 38.000 0.262 0.000 1.238 118 I HN 0.050 nan 8.210 nan 0.000 0.445 119 H N 7.161 126.150 119.070 -0.135 0.000 3.099 119 H HA 0.361 5.071 4.556 0.256 0.000 0.342 119 H C -2.819 172.441 175.328 -0.114 0.000 1.054 119 H CA -1.091 54.764 56.048 -0.322 0.000 1.328 119 H CB 2.880 32.548 29.762 -0.156 0.000 1.876 119 H HN 0.223 nan 8.280 nan 0.000 0.495 120 P HA 0.013 nan 4.420 nan 0.000 0.269 120 P C -0.366 176.917 177.300 -0.029 0.000 1.209 120 P CA -0.038 62.923 63.100 -0.232 0.000 0.776 120 P CB 1.515 33.000 31.700 -0.358 0.000 0.876 121 V N 3.378 123.229 119.914 -0.105 0.000 2.973 121 V HA 0.273 4.549 4.120 0.259 0.000 0.314 121 V C -0.079 175.802 176.094 -0.356 0.000 1.066 121 V CA -0.477 61.490 62.300 -0.555 0.000 1.021 121 V CB 1.459 32.687 31.823 -0.992 0.000 1.076 121 V HN 0.698 nan 8.190 nan 0.000 0.462 122 C N 5.114 124.140 119.300 -0.456 0.000 2.398 122 C HA 0.565 5.181 4.460 0.259 0.000 0.364 122 C C -0.198 174.684 174.990 -0.181 0.000 1.219 122 C CA -0.830 57.953 59.018 -0.390 0.000 2.312 122 C CB 0.602 27.828 27.740 -0.856 0.000 2.428 122 C HN 0.638 nan 8.230 nan 0.000 0.564 123 L N 4.765 125.993 121.223 0.008 0.000 2.322 123 L HA 0.551 5.046 4.340 0.259 0.000 0.279 123 L C -1.725 175.380 176.870 0.392 0.000 1.036 123 L CA -2.058 52.890 54.840 0.180 0.000 0.807 123 L CB 0.771 42.914 42.059 0.139 0.000 1.226 123 L HN 0.490 nan 8.230 nan 0.000 0.433 124 P HA 0.205 nan 4.420 nan 0.000 0.274 124 P C -1.279 176.206 177.300 0.309 0.000 1.231 124 P CA -0.426 62.863 63.100 0.315 0.000 0.790 124 P CB 1.222 33.009 31.700 0.145 0.000 0.951 125 D N 0.937 121.377 120.400 0.066 0.000 2.549 125 D HA 0.216 5.012 4.640 0.259 0.000 0.270 125 D C 1.353 177.384 176.300 -0.448 0.000 1.181 125 D CA -0.844 53.210 54.000 0.090 0.000 1.070 125 D CB 0.598 41.431 40.800 0.054 0.000 1.154 125 D HN 0.269 nan 8.370 nan 0.000 0.602 126 R N -0.167 120.112 120.500 -0.368 0.000 2.070 126 R HA -0.162 4.333 4.340 0.259 0.000 0.233 126 R C 1.813 177.810 176.300 -0.505 0.000 1.137 126 R CA 1.671 57.356 56.100 -0.692 0.000 0.945 126 R CB -0.133 30.104 30.300 -0.105 0.000 0.845 126 R HN 0.539 nan 8.270 nan 0.000 0.430 127 E N 0.299 120.330 120.200 -0.283 0.000 2.038 127 E HA -0.119 4.387 4.350 0.259 0.000 0.195 127 E C 0.458 176.892 176.600 -0.276 0.000 1.000 127 E CA 1.143 57.408 56.400 -0.224 0.000 0.803 127 E CB -1.020 28.590 29.700 -0.151 0.000 0.750 127 E HN 0.198 nan 8.360 nan 0.000 0.448 128 T N 2.620 116.973 114.554 -0.336 0.000 2.778 128 T HA 0.118 4.624 4.350 0.259 0.000 0.282 128 T C 1.173 175.656 174.700 -0.362 0.000 0.983 128 T CA 0.758 62.614 62.100 -0.406 0.000 1.193 128 T CB 0.023 68.497 68.868 -0.657 0.000 0.938 128 T HN 0.306 nan 8.240 nan 0.000 0.523 129 L N 1.255 122.450 121.223 -0.048 0.000 2.346 129 L HA -0.165 4.330 4.340 0.259 0.000 0.468 129 L C 0.843 177.695 176.870 -0.031 0.000 0.714 129 L CA 0.598 55.472 54.840 0.057 0.000 3.079 129 L CB -1.125 40.909 42.059 -0.042 0.000 0.758 129 L HN 0.521 nan 8.230 nan 0.000 0.731 130 L N 2.786 123.905 121.223 -0.174 0.000 2.416 130 L HA 0.122 4.618 4.340 0.259 0.000 0.243 130 L C 0.362 177.051 176.870 -0.302 0.000 1.373 130 L CA 0.702 55.379 54.840 -0.271 0.000 1.227 130 L CB -0.222 41.662 42.059 -0.293 0.000 1.428 130 L HN 0.266 nan 8.230 nan 0.000 0.425 131 Q N 1.004 120.557 119.800 -0.412 0.000 2.375 131 Q HA 0.576 5.071 4.340 0.259 0.000 0.271 131 Q C -0.189 175.559 176.000 -0.420 0.000 1.074 131 Q CA -0.861 54.625 55.803 -0.529 0.000 0.808 131 Q CB 2.690 30.861 28.738 -0.946 0.000 1.327 131 Q HN 0.496 nan 8.270 nan 0.000 0.441 132 A N 0.813 123.465 122.820 -0.279 0.000 2.565 132 A HA 0.382 4.857 4.320 0.259 0.000 0.237 132 A C 1.230 178.746 177.584 -0.114 0.000 1.053 132 A CA 1.266 53.204 52.037 -0.166 0.000 0.755 132 A CB -0.685 18.241 19.000 -0.122 0.000 0.980 132 A HN 1.065 nan 8.150 nan 0.000 0.506 133 G N 0.820 109.602 108.800 -0.029 0.000 2.317 133 G HA2 -0.240 3.876 3.960 0.259 0.000 0.227 133 G HA3 -0.240 3.876 3.960 0.259 0.000 0.227 133 G C 0.232 175.243 174.900 0.187 0.000 1.042 133 G CA 0.349 45.488 45.100 0.066 0.000 0.623 133 G HN 0.813 nan 8.290 nan 0.000 0.509 134 Y N 1.960 122.229 120.300 -0.053 0.000 2.480 134 Y HA 0.517 5.220 4.550 0.255 0.000 0.338 134 Y C 1.208 177.086 175.900 -0.037 0.000 1.220 134 Y CA -0.385 57.684 58.100 -0.052 0.000 1.430 134 Y CB 0.500 38.915 38.460 -0.075 0.000 1.311 134 Y HN 0.188 nan 8.280 nan 0.000 0.575 135 K N 1.396 121.845 120.400 0.080 0.000 2.164 135 K HA 0.666 5.142 4.320 0.259 0.000 0.258 135 K C 0.166 176.733 176.600 -0.055 0.000 0.951 135 K CA -0.664 55.639 56.287 0.028 0.000 0.844 135 K CB 1.798 34.303 32.500 0.008 0.000 1.099 135 K HN 0.835 nan 8.250 nan 0.000 0.435 136 G N 1.156 109.834 108.800 -0.203 0.000 2.644 136 G HA2 0.511 4.627 3.960 0.259 0.000 0.307 136 G HA3 0.511 4.627 3.960 0.259 0.000 0.307 136 G C -1.283 173.226 174.900 -0.652 0.000 1.250 136 G CA -0.620 44.050 45.100 -0.717 0.000 0.996 136 G HN 0.523 nan 8.290 nan 0.000 0.489 137 R N -0.615 119.551 120.500 -0.557 0.000 2.711 137 R HA 0.678 5.173 4.340 0.259 0.000 0.284 137 R C -1.522 174.659 176.300 -0.198 0.000 0.968 137 R CA -0.464 55.495 56.100 -0.234 0.000 0.924 137 R CB 2.093 32.375 30.300 -0.030 0.000 1.162 137 R HN 0.318 nan 8.270 nan 0.000 0.465 138 V N 2.556 122.456 119.914 -0.023 0.000 2.735 138 V HA 0.536 4.812 4.120 0.259 0.000 0.310 138 V C -0.544 175.583 176.094 0.055 0.000 1.061 138 V CA -0.596 61.770 62.300 0.110 0.000 0.913 138 V CB 2.158 34.136 31.823 0.258 0.000 1.005 138 V HN 1.040 nan 8.190 nan 0.000 0.428 139 T N 0.306 114.887 114.554 0.045 0.000 2.903 139 T HA 0.954 5.460 4.350 0.259 0.000 0.299 139 T C -0.265 174.377 174.700 -0.097 0.000 1.093 139 T CA -0.348 61.710 62.100 -0.071 0.000 1.002 139 T CB 2.131 70.914 68.868 -0.142 0.000 1.127 139 T HN 1.459 nan 8.240 nan 0.000 0.488 140 G N -0.219 108.439 108.800 -0.237 0.000 2.338 140 G HA2 0.408 4.524 3.960 0.259 0.000 0.295 140 G HA3 0.408 4.524 3.960 0.259 0.000 0.295 140 G C -1.269 173.476 174.900 -0.258 0.000 1.461 140 G CA -0.861 44.116 45.100 -0.205 0.000 0.817 140 G HN 0.672 nan 8.290 nan 0.000 0.556 141 W N 1.240 122.567 121.300 0.046 0.000 3.223 141 W HA 0.365 5.178 4.660 0.254 0.000 0.389 141 W C 1.166 177.704 176.519 0.033 0.000 1.118 141 W CA -0.151 57.211 57.345 0.028 0.000 1.902 141 W CB 0.746 30.224 29.460 0.029 0.000 1.094 141 W HN 0.822 nan 8.180 nan 0.000 0.666 142 G N 1.260 110.176 108.800 0.193 0.000 2.712 142 G HA2 -0.031 4.084 3.960 0.259 0.000 0.258 142 G HA3 -0.031 4.084 3.960 0.259 0.000 0.258 142 G C 0.229 175.194 174.900 0.109 0.000 1.241 142 G CA -0.449 44.736 45.100 0.141 0.000 0.923 142 G HN 0.119 nan 8.290 nan 0.000 0.548 143 N N -1.271 117.482 118.700 0.087 0.000 2.371 143 N HA 0.112 5.008 4.740 0.259 0.000 0.243 143 N C 1.229 176.773 175.510 0.056 0.000 1.287 143 N CA -0.425 52.667 53.050 0.070 0.000 0.911 143 N CB 0.906 39.431 38.487 0.064 0.000 1.142 143 N HN 0.305 nan 8.380 nan 0.000 0.451 144 L N 0.042 121.291 121.223 0.043 0.000 2.425 144 L HA 0.138 4.634 4.340 0.259 0.000 0.215 144 L C 0.669 177.549 176.870 0.017 0.000 1.065 144 L CA 0.529 55.386 54.840 0.028 0.000 0.842 144 L CB -0.111 41.959 42.059 0.018 0.000 1.033 144 L HN 0.571 nan 8.230 nan 0.000 0.474 145 K N 0.286 120.693 120.400 0.011 0.000 2.395 145 K HA 0.331 4.807 4.320 0.259 0.000 0.245 145 K C -0.583 176.029 176.600 0.020 0.000 1.017 145 K CA -0.814 55.468 56.287 -0.008 0.000 0.852 145 K CB 1.666 34.133 32.500 -0.056 0.000 1.311 145 K HN -0.166 nan 8.250 nan 0.000 0.452 146 E N 1.334 121.545 120.200 0.020 0.000 2.558 146 E HA -0.091 4.414 4.350 0.259 0.000 0.255 146 E C -0.574 176.119 176.600 0.153 0.000 0.968 146 E CA 0.212 56.664 56.400 0.087 0.000 0.939 146 E CB 0.488 30.262 29.700 0.124 0.000 0.921 146 E HN 0.536 nan 8.360 nan 0.000 0.477 147 T N 5.883 120.527 114.554 0.150 0.000 2.708 147 T HA -0.131 4.375 4.350 0.259 0.000 0.271 147 T C 0.720 175.599 174.700 0.298 0.000 0.985 147 T CA 0.093 62.294 62.100 0.169 0.000 1.229 147 T CB -0.194 68.738 68.868 0.107 0.000 0.934 147 T HN 0.717 nan 8.240 nan 0.000 0.522 148 W N 3.760 125.064 121.300 0.007 0.000 2.379 148 W HA -0.124 4.690 4.660 0.257 0.000 0.307 148 W C 1.660 178.181 176.519 0.003 0.000 1.200 148 W CA 0.672 58.020 57.345 0.005 0.000 1.297 148 W CB -0.171 29.292 29.460 0.005 0.000 1.140 148 W HN 0.730 nan 8.180 nan 0.000 0.507 149 T N 0.076 114.732 114.554 0.169 0.000 3.720 149 T HA -0.209 4.296 4.350 0.259 0.000 0.381 149 T C 0.258 174.918 174.700 -0.067 0.000 0.763 149 T CA 1.520 63.641 62.100 0.036 0.000 1.957 149 T CB -1.416 67.461 68.868 0.015 0.000 1.767 149 T HN 0.636 nan 8.240 nan 0.000 0.743 150 G N 0.395 109.206 108.800 0.018 0.000 4.003 150 G HA2 0.046 4.162 3.960 0.259 0.000 0.204 150 G HA3 0.046 4.162 3.960 0.259 0.000 0.204 150 G C -0.280 174.645 174.900 0.041 0.000 1.077 150 G CA 0.048 45.166 45.100 0.030 0.000 0.872 150 G HN 0.775 nan 8.290 nan 0.000 0.350 151 Q N 2.080 121.907 119.800 0.045 0.000 2.227 151 Q HA 0.535 5.030 4.340 0.259 0.000 0.245 151 Q C -2.604 173.434 176.000 0.063 0.000 0.926 151 Q CA -1.683 54.157 55.803 0.062 0.000 0.895 151 Q CB 2.062 30.838 28.738 0.062 0.000 1.230 151 Q HN 0.379 nan 8.270 nan 0.000 0.450 152 P HA 0.106 nan 4.420 nan 0.000 0.282 152 P C 0.077 177.434 177.300 0.095 0.000 1.259 152 P CA -0.365 62.782 63.100 0.079 0.000 0.826 152 P CB 1.635 33.382 31.700 0.078 0.000 1.064 153 S N 0.535 116.269 115.700 0.057 0.000 2.421 153 S HA 0.083 4.709 4.470 0.259 0.000 0.224 153 S C 0.877 175.502 174.600 0.042 0.000 1.035 153 S CA 0.688 58.915 58.200 0.045 0.000 0.953 153 S CB -0.365 62.848 63.200 0.021 0.000 0.810 153 S HN 0.458 nan 8.310 nan 0.000 0.497 154 V N -0.532 119.372 119.914 -0.016 0.000 3.102 154 V HA 0.673 4.948 4.120 0.259 0.000 0.312 154 V C -0.350 175.634 176.094 -0.184 0.000 1.135 154 V CA -1.539 60.655 62.300 -0.177 0.000 1.022 154 V CB 1.104 32.553 31.823 -0.623 0.000 1.056 154 V HN 0.211 nan 8.190 nan 0.000 0.436 155 L N 2.586 123.591 121.223 -0.364 0.000 2.615 155 L HA 0.213 4.709 4.340 0.259 0.000 0.284 155 L C 0.111 176.746 176.870 -0.391 0.000 1.237 155 L CA 1.267 55.662 54.840 -0.742 0.000 0.905 155 L CB -0.238 41.410 42.059 -0.685 0.000 1.149 155 L HN 0.848 nan 8.230 nan 0.000 0.499 156 Q N 4.165 123.746 119.800 -0.364 0.000 2.274 156 Q HA 0.547 5.043 4.340 0.259 0.000 0.260 156 Q C -0.935 174.976 176.000 -0.148 0.000 0.974 156 Q CA -0.465 55.233 55.803 -0.176 0.000 0.876 156 Q CB 2.209 30.888 28.738 -0.098 0.000 1.297 156 Q HN 0.594 nan 8.270 nan 0.000 0.446 157 V N 2.050 121.914 119.914 -0.084 0.000 2.864 157 V HA 0.846 5.121 4.120 0.259 0.000 0.314 157 V C -1.288 174.804 176.094 -0.004 0.000 1.073 157 V CA -0.679 61.587 62.300 -0.057 0.000 0.956 157 V CB 2.269 34.048 31.823 -0.073 0.000 1.023 157 V HN 0.551 nan 8.190 nan 0.000 0.435 158 V N 5.369 125.297 119.914 0.023 0.000 3.023 158 V HA 0.594 4.869 4.120 0.259 0.000 0.294 158 V C -1.476 174.662 176.094 0.074 0.000 1.324 158 V CA -0.745 61.595 62.300 0.066 0.000 0.979 158 V CB 2.728 34.609 31.823 0.097 0.000 1.093 158 V HN 1.009 nan 8.190 nan 0.000 0.434 159 N N 5.138 123.898 118.700 0.101 0.000 2.443 159 N HA 0.802 5.697 4.740 0.259 0.000 0.295 159 N C -1.223 174.359 175.510 0.119 0.000 1.076 159 N CA -0.246 52.852 53.050 0.080 0.000 0.919 159 N CB 1.977 40.516 38.487 0.087 0.000 1.176 159 N HN 0.619 nan 8.380 nan 0.000 0.487 160 L N 1.671 122.917 121.223 0.037 0.000 2.445 160 L HA 0.570 5.065 4.340 0.259 0.000 0.262 160 L C -2.533 174.302 176.870 -0.058 0.000 0.974 160 L CA -1.815 52.992 54.840 -0.055 0.000 0.822 160 L CB 3.167 45.284 42.059 0.097 0.000 1.339 160 L HN 0.276 nan 8.230 nan 0.000 0.409 161 P HA 0.334 nan 4.420 nan 0.000 0.286 161 P C -0.638 176.640 177.300 -0.037 0.000 1.261 161 P CA -0.412 62.627 63.100 -0.102 0.000 0.821 161 P CB 1.580 33.170 31.700 -0.184 0.000 1.013 162 I N 1.885 122.461 120.570 0.010 0.000 2.588 162 I HA 0.081 4.406 4.170 0.259 0.000 0.283 162 I C 0.689 176.749 176.117 -0.094 0.000 1.119 162 I CA -0.316 60.960 61.300 -0.040 0.000 1.419 162 I CB 0.727 38.652 38.000 -0.125 0.000 1.394 162 I HN 0.055 nan 8.210 nan 0.000 0.562 163 V N 5.699 125.538 119.914 -0.125 0.000 2.617 163 V HA 0.141 4.417 4.120 0.259 0.000 0.298 163 V C 0.076 176.086 176.094 -0.139 0.000 1.048 163 V CA -0.793 61.373 62.300 -0.225 0.000 0.964 163 V CB 1.543 33.049 31.823 -0.529 0.000 1.004 163 V HN 0.666 nan 8.190 nan 0.000 0.466 164 E N 2.072 122.199 120.200 -0.121 0.000 2.442 164 E HA 0.056 4.561 4.350 0.259 0.000 0.262 164 E C 1.088 177.661 176.600 -0.046 0.000 1.004 164 E CA 0.145 56.502 56.400 -0.072 0.000 0.928 164 E CB 0.400 30.070 29.700 -0.050 0.000 0.937 164 E HN 0.492 nan 8.360 nan 0.000 0.446 165 R N 3.935 124.423 120.500 -0.021 0.000 2.096 165 R HA -0.159 4.336 4.340 0.259 0.000 0.240 165 R C -0.846 175.464 176.300 0.016 0.000 1.139 165 R CA 1.818 57.922 56.100 0.007 0.000 0.952 165 R CB -0.863 29.441 30.300 0.006 0.000 0.854 165 R HN 0.464 nan 8.270 nan 0.000 0.436 166 P HA -0.131 nan 4.420 nan 0.000 0.214 166 P C 1.349 178.677 177.300 0.047 0.000 1.162 166 P CA 1.182 64.296 63.100 0.024 0.000 0.879 166 P CB 0.000 31.709 31.700 0.015 0.000 0.786 167 V N -0.315 119.623 119.914 0.039 0.000 2.278 167 V HA -0.344 3.931 4.120 0.259 0.000 0.251 167 V C 2.647 178.823 176.094 0.137 0.000 1.062 167 V CA 2.253 64.598 62.300 0.075 0.000 1.038 167 V CB -1.561 30.279 31.823 0.028 0.000 0.646 167 V HN 0.303 nan 8.190 nan 0.000 0.447 168 c N -0.363 118.288 118.600 0.084 0.000 2.429 168 c HA -0.156 4.569 4.570 0.259 0.000 0.277 168 c C 2.863 177.088 174.090 0.226 0.000 1.262 168 c CA 1.620 58.067 56.329 0.196 0.000 1.733 168 c CB -0.967 41.635 42.510 0.153 0.000 2.010 168 c HN 0.593 nan 8.230 nan 0.000 0.483 169 K N 0.192 120.667 120.400 0.125 0.000 2.032 169 K HA -0.172 4.304 4.320 0.259 0.000 0.209 169 K C 1.423 178.088 176.600 0.108 0.000 1.048 169 K CA 2.071 58.412 56.287 0.090 0.000 0.927 169 K CB -0.298 32.228 32.500 0.043 0.000 0.712 169 K HN 0.556 nan 8.250 nan 0.000 0.441 170 D N -0.241 120.224 120.400 0.108 0.000 2.371 170 D HA -0.082 4.713 4.640 0.259 0.000 0.221 170 D C 1.649 178.023 176.300 0.123 0.000 0.986 170 D CA 0.917 54.976 54.000 0.099 0.000 0.899 170 D CB 0.190 41.041 40.800 0.085 0.000 0.902 170 D HN 0.292 nan 8.370 nan 0.000 0.530 171 S N -1.271 114.540 115.700 0.184 0.000 2.501 171 S HA 0.022 4.648 4.470 0.259 0.000 0.220 171 S C 0.999 175.684 174.600 0.141 0.000 0.997 171 S CA 0.018 58.324 58.200 0.176 0.000 0.919 171 S CB 0.542 63.925 63.200 0.305 0.000 0.778 171 S HN 0.087 nan 8.310 nan 0.000 0.523 172 T N -0.330 114.331 114.554 0.179 0.000 2.883 172 T HA 0.571 5.076 4.350 0.259 0.000 0.296 172 T C -0.016 174.754 174.700 0.117 0.000 1.117 172 T CA -0.732 61.470 62.100 0.169 0.000 1.006 172 T CB 1.821 70.888 68.868 0.331 0.000 1.191 172 T HN 0.030 nan 8.240 nan 0.000 0.508 173 R N 1.074 121.628 120.500 0.091 0.000 2.276 173 R HA 0.399 4.894 4.340 0.259 0.000 0.196 173 R C 0.356 176.684 176.300 0.047 0.000 0.961 173 R CA 0.187 56.320 56.100 0.055 0.000 1.024 173 R CB -0.238 30.085 30.300 0.039 0.000 0.940 173 R HN 0.538 nan 8.270 nan 0.000 0.480 174 I N 1.251 121.866 120.570 0.075 0.000 2.634 174 I HA 0.032 4.357 4.170 0.259 0.000 0.284 174 I C 0.625 176.724 176.117 -0.031 0.000 1.124 174 I CA -0.407 60.912 61.300 0.031 0.000 1.417 174 I CB 0.648 38.693 38.000 0.076 0.000 1.396 174 I HN -0.126 nan 8.210 nan 0.000 0.571 175 R N 7.845 128.308 120.500 -0.063 0.000 2.309 175 R HA 0.256 4.752 4.340 0.259 0.000 0.331 175 R C -0.636 175.575 176.300 -0.147 0.000 1.116 175 R CA -0.165 55.885 56.100 -0.084 0.000 0.970 175 R CB -0.469 29.786 30.300 -0.074 0.000 1.024 175 R HN 0.591 nan 8.270 nan 0.000 0.472 176 I N 2.295 122.756 120.570 -0.180 0.000 2.379 176 I HA 0.327 4.652 4.170 0.259 0.000 0.290 176 I C 0.317 176.335 176.117 -0.165 0.000 1.063 176 I CA -0.581 60.555 61.300 -0.273 0.000 1.351 176 I CB 1.067 38.864 38.000 -0.338 0.000 1.410 176 I HN 0.635 nan 8.210 nan 0.000 0.505 177 T N 0.975 115.435 114.554 -0.158 0.000 2.770 177 T HA 0.207 4.713 4.350 0.259 0.000 0.281 177 T C 0.631 175.287 174.700 -0.073 0.000 0.981 177 T CA -0.439 61.597 62.100 -0.105 0.000 0.955 177 T CB 1.007 69.812 68.868 -0.106 0.000 1.060 177 T HN 0.618 nan 8.240 nan 0.000 0.531 178 D N 0.306 120.669 120.400 -0.062 0.000 2.349 178 D HA 0.062 4.857 4.640 0.259 0.000 0.224 178 D C 0.727 176.988 176.300 -0.065 0.000 1.029 178 D CA 0.232 54.203 54.000 -0.049 0.000 0.879 178 D CB -0.158 40.602 40.800 -0.067 0.000 0.906 178 D HN 0.429 nan 8.370 nan 0.000 0.528 179 N N 0.265 118.934 118.700 -0.051 0.000 2.235 179 N HA 0.113 5.009 4.740 0.259 0.000 0.209 179 N C 0.340 175.897 175.510 0.079 0.000 1.122 179 N CA 0.164 53.201 53.050 -0.022 0.000 0.845 179 N CB 0.614 39.052 38.487 -0.082 0.000 1.004 179 N HN 0.337 nan 8.380 nan 0.000 0.499 180 M N -0.556 119.092 119.600 0.081 0.000 2.631 180 M HA 0.632 5.268 4.480 0.259 0.000 0.288 180 M C -1.311 175.083 176.300 0.156 0.000 1.260 180 M CA -1.164 54.150 55.300 0.023 0.000 0.842 180 M CB 2.508 35.014 32.600 -0.157 0.000 1.743 180 M HN -0.126 nan 8.290 nan 0.000 0.461 181 F N -1.092 118.892 119.950 0.057 0.000 2.686 181 F HA 0.894 5.569 4.527 0.247 0.000 0.311 181 F C -1.758 174.110 175.800 0.114 0.000 1.128 181 F CA -1.342 56.676 58.000 0.031 0.000 0.946 181 F CB 0.842 39.809 39.000 -0.056 0.000 1.336 181 F HN 0.794 nan 8.300 nan 0.000 0.457 182 c N 1.476 120.322 118.600 0.410 0.000 2.562 182 c HA 1.025 5.750 4.570 0.259 0.000 0.332 182 c C -0.058 174.192 174.090 0.266 0.000 1.201 182 c CA -0.438 56.114 56.329 0.371 0.000 1.803 182 c CB 0.869 43.581 42.510 0.338 0.000 2.328 182 c HN 1.188 nan 8.230 nan 0.000 0.500 183 A N 0.507 123.478 122.820 0.251 0.000 2.486 183 A HA 0.779 5.254 4.320 0.259 0.000 0.300 183 A C -1.504 176.202 177.584 0.205 0.000 1.048 183 A CA -0.403 51.717 52.037 0.138 0.000 0.696 183 A CB 0.567 19.591 19.000 0.041 0.000 1.278 183 A HN 0.751 nan 8.150 nan 0.000 0.405 184 Y N 0.887 121.352 120.300 0.274 0.000 2.298 184 Y HA 0.331 5.038 4.550 0.262 0.000 0.329 184 Y C 1.729 177.814 175.900 0.308 0.000 1.293 184 Y CA -0.016 58.225 58.100 0.234 0.000 1.388 184 Y CB 1.033 39.579 38.460 0.144 0.000 1.309 184 Y HN 0.811 nan 8.280 nan 0.000 0.544 185 K N 0.617 121.272 120.400 0.425 0.000 2.217 185 K HA -0.111 4.364 4.320 0.259 0.000 0.202 185 K C -0.007 176.689 176.600 0.159 0.000 1.051 185 K CA 0.689 57.156 56.287 0.299 0.000 0.952 185 K CB 0.016 32.657 32.500 0.235 0.000 0.736 185 K HN 0.600 nan 8.250 nan 0.000 0.453 186 K N 1.665 121.997 120.400 -0.114 0.000 5.294 186 K HA -0.227 4.249 4.320 0.259 0.000 0.344 186 K C -0.794 175.662 176.600 -0.239 0.000 0.909 186 K CA 0.178 56.306 56.287 -0.265 0.000 1.081 186 K CB -0.420 31.782 32.500 -0.497 0.000 1.814 186 K HN 0.166 nan 8.250 nan 0.000 0.407 187 R N 0.631 121.090 120.500 -0.068 0.000 2.983 187 R HA 0.483 4.978 4.340 0.259 0.000 0.241 187 R C 0.481 176.855 176.300 0.123 0.000 1.202 187 R CA 0.371 56.505 56.100 0.057 0.000 1.080 187 R CB 0.444 30.769 30.300 0.041 0.000 1.019 187 R HN 0.724 nan 8.270 nan 0.000 0.527 188 G N 0.838 109.733 108.800 0.158 0.000 3.305 188 G HA2 0.108 4.224 3.960 0.259 0.000 0.649 188 G HA3 0.108 4.224 3.960 0.259 0.000 0.649 188 G C -1.741 173.289 174.900 0.217 0.000 1.255 188 G CA -0.607 44.604 45.100 0.185 0.000 1.137 188 G HN 0.473 nan 8.290 nan 0.000 0.535 189 D N 0.081 120.579 120.400 0.163 0.000 2.665 189 D HA 0.805 5.601 4.640 0.259 0.000 0.287 189 D C -0.079 176.308 176.300 0.146 0.000 1.266 189 D CA 0.490 54.594 54.000 0.172 0.000 0.830 189 D CB 1.855 42.740 40.800 0.142 0.000 1.356 189 D HN 1.184 nan 8.370 nan 0.000 0.437 190 A N 0.336 123.251 122.820 0.160 0.000 2.312 190 A HA 0.644 5.119 4.320 0.259 0.000 0.326 190 A C 0.084 177.715 177.584 0.080 0.000 1.172 190 A CA -0.421 51.695 52.037 0.132 0.000 0.821 190 A CB 0.417 19.523 19.000 0.177 0.000 1.166 190 A HN 0.606 nan 8.150 nan 0.000 0.493 191 c N 0.201 118.846 118.600 0.075 0.000 2.548 191 c HA 0.472 5.198 4.570 0.259 0.000 0.412 191 c C 2.069 176.198 174.090 0.065 0.000 1.588 191 c CA -0.083 56.282 56.329 0.059 0.000 1.861 191 c CB 1.135 43.682 42.510 0.062 0.000 1.983 191 c HN 1.092 nan 8.230 nan 0.000 0.497 192 E N 0.788 121.027 120.200 0.064 0.000 2.110 192 E HA -0.064 4.442 4.350 0.259 0.000 0.193 192 E C 2.026 178.690 176.600 0.107 0.000 0.988 192 E CA 1.829 58.281 56.400 0.086 0.000 0.804 192 E CB -0.650 29.096 29.700 0.078 0.000 0.745 192 E HN 0.836 nan 8.360 nan 0.000 0.458 193 G N 0.015 108.874 108.800 0.099 0.000 2.498 193 G HA2 -0.202 3.913 3.960 0.259 0.000 0.219 193 G HA3 -0.202 3.913 3.960 0.259 0.000 0.219 193 G C 1.014 175.998 174.900 0.140 0.000 1.119 193 G CA 0.883 46.051 45.100 0.113 0.000 0.766 193 G HN 0.248 nan 8.290 nan 0.000 0.552 194 D N 0.516 120.994 120.400 0.130 0.000 2.354 194 D HA 0.022 4.817 4.640 0.259 0.000 0.209 194 D C 1.476 177.860 176.300 0.140 0.000 1.015 194 D CA 0.284 54.367 54.000 0.139 0.000 0.867 194 D CB 0.224 41.098 40.800 0.123 0.000 0.933 194 D HN 0.367 nan 8.370 nan 0.000 0.520 195 S N -0.441 115.338 115.700 0.133 0.000 2.558 195 S HA 0.324 4.949 4.470 0.259 0.000 0.288 195 S C 1.510 176.174 174.600 0.106 0.000 1.318 195 S CA 0.205 58.494 58.200 0.148 0.000 1.056 195 S CB 1.450 64.822 63.200 0.286 0.000 0.853 195 S HN 0.360 nan 8.310 nan 0.000 0.505 196 G N 1.762 110.630 108.800 0.113 0.000 2.241 196 G HA2 -0.135 3.981 3.960 0.259 0.000 0.244 196 G HA3 -0.135 3.981 3.960 0.259 0.000 0.244 196 G C 0.526 175.519 174.900 0.156 0.000 0.998 196 G CA 0.028 45.185 45.100 0.096 0.000 0.621 196 G HN 1.388 nan 8.290 nan 0.000 0.519 197 G N 0.883 109.791 108.800 0.180 0.000 2.651 197 G HA2 0.597 4.713 3.960 0.259 0.000 0.260 197 G HA3 0.597 4.713 3.960 0.259 0.000 0.260 197 G C -1.968 173.085 174.900 0.254 0.000 1.216 197 G CA -0.177 45.050 45.100 0.211 0.000 0.913 197 G HN 0.394 nan 8.290 nan 0.000 0.535 198 P HA 0.338 nan 4.420 nan 0.000 0.287 198 P C -1.527 175.983 177.300 0.350 0.000 1.270 198 P CA -0.592 62.685 63.100 0.295 0.000 0.844 198 P CB 1.680 33.527 31.700 0.244 0.000 1.068 199 F N 3.843 123.921 119.950 0.214 0.000 2.382 199 F HA 0.379 5.026 4.527 0.200 0.000 0.361 199 F C -0.542 175.356 175.800 0.163 0.000 1.109 199 F CA -0.687 57.409 58.000 0.161 0.000 1.031 199 F CB 0.753 39.809 39.000 0.094 0.000 1.234 199 F HN 0.154 nan 8.300 nan 0.000 0.445 200 V N 4.044 123.917 119.914 -0.070 0.000 2.850 200 V HA 0.702 4.978 4.120 0.259 0.000 0.315 200 V C -0.608 175.539 176.094 0.088 0.000 1.064 200 V CA -0.869 61.487 62.300 0.094 0.000 0.979 200 V CB 2.043 33.988 31.823 0.203 0.000 1.039 200 V HN 0.808 nan 8.190 nan 0.000 0.452 201 M N 2.499 122.229 119.600 0.217 0.000 2.386 201 M HA 0.489 5.125 4.480 0.259 0.000 0.293 201 M C -0.925 175.314 176.300 -0.102 0.000 1.120 201 M CA -0.497 54.835 55.300 0.053 0.000 0.909 201 M CB 2.649 35.250 32.600 0.000 0.000 1.661 201 M HN 0.817 nan 8.290 nan 0.000 0.452 202 K N 1.443 121.509 120.400 -0.557 0.000 2.248 202 K HA 0.375 4.851 4.320 0.259 0.000 0.281 202 K C 0.181 176.532 176.600 -0.416 0.000 1.054 202 K CA -0.110 55.639 56.287 -0.896 0.000 0.903 202 K CB 1.488 33.069 32.500 -1.532 0.000 1.077 202 K HN 0.741 nan 8.250 nan 0.000 0.474 203 S N 3.683 119.251 115.700 -0.221 0.000 2.215 203 S HA -0.121 4.505 4.470 0.259 0.000 0.153 203 S C 0.692 175.198 174.600 -0.157 0.000 1.352 203 S CA 1.016 59.127 58.200 -0.148 0.000 2.310 203 S CB -0.408 62.763 63.200 -0.048 0.000 0.348 203 S HN 1.022 nan 8.310 nan 0.000 0.354 204 N N 0.878 119.571 118.700 -0.011 0.000 2.300 204 N HA -0.384 4.512 4.740 0.259 0.000 0.235 204 N C 0.211 175.721 175.510 -0.001 0.000 1.305 204 N CA 1.149 54.206 53.050 0.013 0.000 0.781 204 N CB -1.469 37.052 38.487 0.057 0.000 1.217 204 N HN 0.659 nan 8.380 nan 0.000 0.603 205 N N -0.896 117.777 118.700 -0.045 0.000 2.753 205 N HA -0.190 4.705 4.740 0.259 0.000 0.251 205 N C -0.929 174.520 175.510 -0.101 0.000 1.097 205 N CA 1.428 54.426 53.050 -0.086 0.000 0.786 205 N CB -0.554 37.909 38.487 -0.041 0.000 1.137 205 N HN 0.583 nan 8.380 nan 0.000 0.566 206 R N -1.002 119.460 120.500 -0.063 0.000 2.643 206 R HA 0.410 4.905 4.340 0.259 0.000 0.272 206 R C -0.505 175.691 176.300 -0.174 0.000 0.995 206 R CA -0.532 55.524 56.100 -0.074 0.000 1.032 206 R CB 0.638 30.879 30.300 -0.099 0.000 1.126 206 R HN 0.109 nan 8.270 nan 0.000 0.505 207 W N 1.432 122.639 121.300 -0.155 0.000 2.338 207 W HA 0.300 5.115 4.660 0.259 0.000 0.307 207 W C -0.519 175.730 176.519 -0.451 0.000 1.167 207 W CA -0.057 57.164 57.345 -0.206 0.000 1.208 207 W CB 0.601 29.908 29.460 -0.255 0.000 1.228 207 W HN 0.403 nan 8.180 nan 0.000 0.499 208 Y N 1.343 121.637 120.300 -0.009 0.000 2.429 208 Y HA 0.233 4.934 4.550 0.252 0.000 0.342 208 Y C 0.192 176.084 175.900 -0.014 0.000 1.004 208 Y CA -1.264 56.807 58.100 -0.048 0.000 1.075 208 Y CB 1.842 40.284 38.460 -0.029 0.000 1.214 208 Y HN 0.293 nan 8.280 nan 0.000 0.455 209 Q N 3.259 123.123 119.800 0.107 0.000 2.377 209 Q HA 0.206 4.702 4.340 0.259 0.000 0.249 209 Q C -0.053 176.103 176.000 0.261 0.000 1.005 209 Q CA -0.476 55.415 55.803 0.147 0.000 0.912 209 Q CB 0.647 29.433 28.738 0.079 0.000 1.223 209 Q HN 0.756 nan 8.270 nan 0.000 0.459 210 M N 1.961 121.765 119.600 0.340 0.000 2.435 210 M HA 0.287 4.922 4.480 0.259 0.000 0.265 210 M C 0.722 177.284 176.300 0.436 0.000 1.104 210 M CA 0.581 56.073 55.300 0.320 0.000 1.140 210 M CB 0.038 32.778 32.600 0.232 0.000 1.372 210 M HN 0.593 nan 8.290 nan 0.000 0.456 211 G N 0.072 109.193 108.800 0.535 0.000 2.682 211 G HA2 0.705 4.821 3.960 0.259 0.000 0.290 211 G HA3 0.705 4.821 3.960 0.259 0.000 0.290 211 G C -1.541 173.588 174.900 0.382 0.000 1.425 211 G CA -0.678 44.676 45.100 0.424 0.000 0.807 211 G HN 0.117 nan 8.290 nan 0.000 0.482 212 I N 0.355 121.091 120.570 0.278 0.000 2.509 212 I HA 0.301 4.626 4.170 0.259 0.000 0.293 212 I C -0.026 176.219 176.117 0.214 0.000 1.020 212 I CA -1.143 60.312 61.300 0.260 0.000 1.088 212 I CB 2.394 40.500 38.000 0.177 0.000 1.267 212 I HN 0.116 nan 8.210 nan 0.000 0.430 213 V N 4.944 124.987 119.914 0.215 0.000 2.409 213 V HA -0.047 4.229 4.120 0.259 0.000 0.270 213 V C 1.112 177.174 176.094 -0.053 0.000 1.019 213 V CA 0.655 62.922 62.300 -0.056 0.000 1.066 213 V CB 0.654 32.525 31.823 0.079 0.000 1.021 213 V HN 0.971 nan 8.190 nan 0.000 0.476 214 S N 3.999 119.583 115.700 -0.194 0.000 2.412 214 S HA 0.369 4.995 4.470 0.259 0.000 0.223 214 S C 0.804 175.332 174.600 -0.120 0.000 1.048 214 S CA 0.608 58.782 58.200 -0.044 0.000 0.954 214 S CB 0.262 63.426 63.200 -0.059 0.000 0.840 214 S HN 1.051 nan 8.310 nan 0.000 0.503 215 A N 0.762 123.466 122.820 -0.192 0.000 2.771 215 A HA 0.602 5.078 4.320 0.259 0.000 0.301 215 A C 0.046 177.482 177.584 -0.248 0.000 1.194 215 A CA -0.185 51.748 52.037 -0.174 0.000 0.837 215 A CB 0.103 19.048 19.000 -0.092 0.000 1.438 215 A HN 0.496 nan 8.150 nan 0.000 0.436 216 G N 1.174 109.849 108.800 -0.208 0.000 2.441 216 G HA2 0.606 4.721 3.960 0.259 0.000 0.243 216 G HA3 0.606 4.721 3.960 0.259 0.000 0.243 216 G C 0.640 175.461 174.900 -0.133 0.000 1.281 216 G CA 0.417 45.414 45.100 -0.171 0.000 0.854 216 G HN 1.584 nan 8.290 nan 0.000 0.560 220 c N 2.622 121.243 118.600 0.036 0.000 2.551 220 c HA 0.625 5.351 4.570 0.259 0.000 0.378 220 c C 0.996 175.113 174.090 0.045 0.000 1.101 220 c CA -0.041 56.314 56.329 0.045 0.000 1.360 220 c CB -2.861 39.681 42.510 0.055 0.000 1.895 220 c HN 0.771 nan 8.230 nan 0.000 0.540 225 Y N 0.017 120.235 120.300 -0.137 0.000 2.602 225 Y HA 0.671 5.375 4.550 0.256 0.000 0.342 225 Y C 1.040 176.752 175.900 -0.314 0.000 1.029 225 Y CA -0.287 57.743 58.100 -0.116 0.000 1.080 225 Y CB 2.143 40.601 38.460 -0.003 0.000 1.284 225 Y HN 0.840 nan 8.280 nan 0.000 0.485 226 G N 0.571 109.405 108.800 0.057 0.000 2.476 226 G HA2 0.487 4.602 3.960 0.259 0.000 0.269 226 G HA3 0.487 4.602 3.960 0.259 0.000 0.269 226 G C -1.366 173.484 174.900 -0.084 0.000 1.195 226 G CA -0.401 44.630 45.100 -0.115 0.000 0.843 226 G HN 0.441 nan 8.290 nan 0.000 0.545 227 F N 0.086 119.880 119.950 -0.261 0.000 2.469 227 F HA 0.489 5.166 4.527 0.249 0.000 0.332 227 F C -0.617 174.791 175.800 -0.654 0.000 1.103 227 F CA -0.834 57.000 58.000 -0.277 0.000 0.979 227 F CB 2.225 41.115 39.000 -0.182 0.000 1.137 227 F HN 0.287 nan 8.300 nan 0.000 0.463 228 Y N 0.174 120.256 120.300 -0.364 0.000 2.499 228 Y HA 0.339 5.010 4.550 0.202 0.000 0.347 228 Y C 0.143 175.701 175.900 -0.569 0.000 0.987 228 Y CA -1.223 56.507 58.100 -0.616 0.000 1.044 228 Y CB 1.977 39.686 38.460 -1.251 0.000 1.245 228 Y HN 0.383 nan 8.280 nan 0.000 0.461 229 T N 2.251 116.714 114.554 -0.152 0.000 2.851 229 T HA 0.010 4.516 4.350 0.259 0.000 0.298 229 T C -0.287 174.460 174.700 0.077 0.000 0.977 229 T CA -0.263 61.820 62.100 -0.028 0.000 1.126 229 T CB -0.048 68.844 68.868 0.040 0.000 0.916 229 T HN 0.455 nan 8.240 nan 0.000 0.529 230 H N 4.327 123.455 119.070 0.097 0.000 3.205 230 H HA 0.153 4.867 4.556 0.264 0.000 0.262 230 H C 1.068 176.536 175.328 0.233 0.000 1.333 230 H CA -0.463 55.759 56.048 0.290 0.000 1.499 230 H CB -0.097 29.815 29.762 0.250 0.000 1.609 230 H HN 0.386 nan 8.280 nan 0.000 0.498 231 V N 5.752 125.903 119.914 0.396 0.000 2.287 231 V HA -0.303 3.972 4.120 0.259 0.000 0.248 231 V C 2.211 178.517 176.094 0.353 0.000 1.053 231 V CA 1.949 64.450 62.300 0.335 0.000 1.027 231 V CB -0.884 31.120 31.823 0.301 0.000 0.646 231 V HN 0.585 nan 8.190 nan 0.000 0.447 232 F N 0.979 121.136 119.950 0.344 0.000 2.171 232 F HA -0.107 4.571 4.527 0.250 0.000 0.300 232 F C 2.553 178.475 175.800 0.204 0.000 1.090 232 F CA 1.458 59.616 58.000 0.263 0.000 1.293 232 F CB -0.256 38.889 39.000 0.242 0.000 1.013 232 F HN -0.060 nan 8.300 nan 0.000 0.486 233 R N 0.237 120.811 120.500 0.123 0.000 2.152 233 R HA -0.043 4.453 4.340 0.259 0.000 0.232 233 R C 1.653 177.880 176.300 -0.122 0.000 1.117 233 R CA 1.022 57.021 56.100 -0.169 0.000 0.981 233 R CB -0.692 29.426 30.300 -0.304 0.000 0.870 233 R HN 0.367 nan 8.270 nan 0.000 0.451 234 L N 0.495 121.720 121.223 0.004 0.000 2.818 234 L HA 0.129 4.624 4.340 0.259 0.000 0.243 234 L C 2.076 179.030 176.870 0.140 0.000 1.185 234 L CA -0.070 54.824 54.840 0.090 0.000 0.988 234 L CB 0.157 42.292 42.059 0.128 0.000 1.292 234 L HN -0.133 nan 8.230 nan 0.000 0.519 235 K N 0.976 121.356 120.400 -0.034 0.000 2.057 235 K HA -0.147 4.328 4.320 0.259 0.000 0.207 235 K C 1.737 178.323 176.600 -0.023 0.000 1.049 235 K CA 1.379 57.640 56.287 -0.044 0.000 0.931 235 K CB 0.186 32.553 32.500 -0.223 0.000 0.714 235 K HN 0.304 nan 8.250 nan 0.000 0.440 236 K N -0.914 119.459 120.400 -0.046 0.000 2.097 236 K HA -0.193 4.283 4.320 0.259 0.000 0.206 236 K C 1.914 178.540 176.600 0.044 0.000 1.049 236 K CA 1.541 57.818 56.287 -0.015 0.000 0.933 236 K CB -0.274 32.216 32.500 -0.017 0.000 0.717 236 K HN 0.240 nan 8.250 nan 0.000 0.442 237 W N 1.824 123.106 121.300 -0.029 0.000 2.379 237 W HA -0.110 4.696 4.660 0.243 0.000 0.307 237 W C 1.526 178.012 176.519 -0.055 0.000 1.200 237 W CA 1.142 58.477 57.345 -0.017 0.000 1.297 237 W CB -0.262 29.244 29.460 0.078 0.000 1.140 237 W HN -0.112 nan 8.180 nan 0.000 0.507 238 I N 0.718 121.272 120.570 -0.027 0.000 2.151 238 I HA -0.424 3.902 4.170 0.259 0.000 0.243 238 I C 2.515 178.360 176.117 -0.454 0.000 1.080 238 I CA 1.950 63.068 61.300 -0.304 0.000 1.339 238 I CB -0.804 37.182 38.000 -0.022 0.000 1.039 238 I HN 0.145 nan 8.210 nan 0.000 0.409 239 Q N 0.239 119.870 119.800 -0.282 0.000 2.167 239 Q HA -0.236 4.260 4.340 0.259 0.000 0.202 239 Q C 2.182 177.983 176.000 -0.332 0.000 0.970 239 Q CA 1.198 56.832 55.803 -0.282 0.000 0.855 239 Q CB -0.084 28.558 28.738 -0.161 0.000 0.911 239 Q HN 0.397 nan 8.270 nan 0.000 0.438 240 K N 0.459 120.657 120.400 -0.336 0.000 2.026 240 K HA -0.152 4.324 4.320 0.259 0.000 0.208 240 K C 1.941 178.292 176.600 -0.415 0.000 1.048 240 K CA 1.252 57.348 56.287 -0.318 0.000 0.929 240 K CB 0.004 32.349 32.500 -0.258 0.000 0.713 240 K HN -0.016 nan 8.250 nan 0.000 0.439 241 V N 1.352 120.893 119.914 -0.622 0.000 2.295 241 V HA -0.256 4.020 4.120 0.259 0.000 0.246 241 V C 2.259 177.999 176.094 -0.589 0.000 1.049 241 V CA 1.915 63.864 62.300 -0.584 0.000 1.024 241 V CB -0.389 30.813 31.823 -1.036 0.000 0.648 241 V HN 0.340 nan 8.190 nan 0.000 0.447 242 I N 0.348 120.401 120.570 -0.863 0.000 2.493 242 I HA -0.203 4.123 4.170 0.259 0.000 0.254 242 I C 2.240 178.102 176.117 -0.426 0.000 1.160 242 I CA 1.730 62.442 61.300 -0.979 0.000 1.445 242 I CB -0.293 37.077 38.000 -1.050 0.000 1.086 242 I HN 0.400 nan 8.210 nan 0.000 0.433 243 D N 0.399 120.592 120.400 -0.345 0.000 2.120 243 D HA -0.223 4.572 4.640 0.259 0.000 0.202 243 D C 2.166 178.329 176.300 -0.228 0.000 0.972 243 D CA 1.177 55.042 54.000 -0.225 0.000 0.837 243 D CB 0.041 40.719 40.800 -0.203 0.000 0.989 243 D HN 0.319 nan 8.370 nan 0.000 0.469 244 Q N -1.344 118.246 119.800 -0.350 0.000 2.046 244 Q HA -0.058 4.438 4.340 0.259 0.000 0.200 244 Q C -0.110 175.543 176.000 -0.578 0.000 0.975 244 Q CA 0.825 56.306 55.803 -0.537 0.000 0.836 244 Q CB -0.064 28.180 28.738 -0.823 0.000 0.896 244 Q HN 0.202 nan 8.270 nan 0.000 0.428 245 F N -0.220 119.695 119.950 -0.059 0.000 2.450 245 F HA 0.619 5.301 4.527 0.259 0.000 0.328 245 F C 0.715 176.662 175.800 0.244 0.000 1.068 245 F CA -0.010 58.051 58.000 0.103 0.000 1.007 245 F CB 1.436 40.518 39.000 0.135 0.000 1.251 245 F HN 0.265 nan 8.300 nan 0.000 0.492 246 G N 1.394 110.501 108.800 0.512 0.000 2.767 246 G HA2 -0.048 4.068 3.960 0.259 0.000 0.686 246 G HA3 -0.048 4.068 3.960 0.259 0.000 0.686 246 G C -0.890 174.155 174.900 0.242 0.000 1.213 246 G CA -1.164 44.211 45.100 0.458 0.000 0.803 246 G HN 0.582 nan 8.290 nan 0.000 0.603 247 E N 0.000 120.305 120.200 0.175 0.000 2.725 247 E HA 0.000 4.506 4.350 0.259 0.000 0.291 247 E CA 0.000 56.462 56.400 0.104 0.000 0.976 247 E CB 0.000 29.743 29.700 0.071 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440