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 1sb1_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 EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 0.000 176.148 176.117 0.052 0.000 1.063 16 I CA 0.000 61.332 61.300 0.053 0.000 1.566 16 I CB 0.000 38.014 38.000 0.023 0.000 1.214 17 V N 5.925 125.876 119.914 0.061 0.000 2.427 17 V HA 0.437 4.546 4.120 -0.019 0.000 0.286 17 V C 0.750 176.878 176.094 0.057 0.000 1.034 17 V CA -0.264 62.069 62.300 0.055 0.000 0.893 17 V CB 1.288 33.145 31.823 0.056 0.000 0.982 17 V HN 0.856 nan 8.190 nan 0.000 0.452 18 E N 1.884 122.111 120.200 0.045 0.000 2.637 18 E HA -0.179 4.160 4.350 -0.019 0.000 0.265 18 E C 0.527 177.155 176.600 0.047 0.000 1.073 18 E CA 0.983 57.409 56.400 0.043 0.000 0.778 18 E CB -1.183 28.546 29.700 0.049 0.000 1.362 18 E HN 0.987 nan 8.360 nan 0.000 0.413 19 G N -0.201 108.622 108.800 0.038 0.000 2.890 19 G HA2 0.734 4.683 3.960 -0.019 0.000 0.189 19 G HA3 0.734 4.683 3.960 -0.019 0.000 0.189 19 G C -0.050 174.860 174.900 0.017 0.000 1.342 19 G CA 0.402 45.521 45.100 0.032 0.000 1.026 19 G HN 0.404 nan 8.290 nan 0.000 0.579 20 S N -1.367 114.336 115.700 0.004 0.000 2.671 20 S HA 0.490 4.949 4.470 -0.019 0.000 0.277 20 S C -1.780 172.813 174.600 -0.012 0.000 1.165 20 S CA -0.842 57.359 58.200 0.001 0.000 0.822 20 S CB 1.809 65.013 63.200 0.007 0.000 1.150 20 S HN 0.342 nan 8.310 nan 0.000 0.479 21 D N 1.591 121.990 120.400 -0.001 0.000 2.455 21 D HA 0.517 5.146 4.640 -0.019 0.000 0.241 21 D C 0.518 176.827 176.300 0.015 0.000 1.138 21 D CA 0.458 54.461 54.000 0.005 0.000 0.877 21 D CB 0.863 41.686 40.800 0.039 0.000 1.187 21 D HN 0.861 nan 8.370 nan 0.000 0.451 22 A N 2.747 125.578 122.820 0.018 0.000 2.351 22 A HA 0.225 4.534 4.320 -0.019 0.000 0.257 22 A C 0.489 178.119 177.584 0.076 0.000 1.087 22 A CA -0.397 51.647 52.037 0.011 0.000 0.798 22 A CB 0.348 19.323 19.000 -0.041 0.000 1.033 22 A HN 0.544 nan 8.150 nan 0.000 0.488 23 E N 0.545 120.734 120.200 -0.019 0.000 2.349 23 E HA 0.259 4.598 4.350 -0.019 0.000 0.262 23 E C -0.291 176.230 176.600 -0.130 0.000 1.088 23 E CA -0.698 55.666 56.400 -0.060 0.000 0.899 23 E CB 0.641 30.301 29.700 -0.066 0.000 1.044 23 E HN 0.463 nan 8.360 nan 0.000 0.420 24 I N 1.856 122.304 120.570 -0.203 0.000 2.683 24 I HA -0.048 4.110 4.170 -0.019 0.000 0.286 24 I C 1.507 177.558 176.117 -0.109 0.000 1.175 24 I CA 1.053 62.216 61.300 -0.229 0.000 1.429 24 I CB -0.493 37.404 38.000 -0.171 0.000 1.371 24 I HN 0.927 nan 8.210 nan 0.000 0.569 25 G N 5.503 114.267 108.800 -0.061 0.000 2.166 25 G HA2 -0.361 3.588 3.960 -0.019 0.000 0.260 25 G HA3 -0.361 3.588 3.960 -0.019 0.000 0.260 25 G C 1.013 175.752 174.900 -0.267 0.000 0.986 25 G CA 0.722 45.748 45.100 -0.122 0.000 0.683 25 G HN 0.666 nan 8.290 nan 0.000 0.527 26 M N -0.127 119.315 119.600 -0.263 0.000 2.254 26 M HA 0.205 4.674 4.480 -0.019 0.000 0.265 26 M C 1.427 177.371 176.300 -0.593 0.000 1.066 26 M CA 1.982 57.077 55.300 -0.342 0.000 1.123 26 M CB 0.269 32.729 32.600 -0.233 0.000 1.388 26 M HN 0.375 nan 8.290 nan 0.000 0.425 27 S N 0.530 115.841 115.700 -0.649 0.000 2.235 27 S HA 0.337 4.795 4.470 -0.019 0.000 0.152 27 S C -1.970 172.014 174.600 -1.027 0.000 1.649 27 S CA -1.278 56.305 58.200 -1.028 0.000 1.277 27 S CB 0.576 63.431 63.200 -0.576 0.000 1.299 27 S HN 0.238 nan 8.310 nan 0.000 0.388 28 P HA 0.000 nan 4.420 nan 0.000 0.231 28 P C 0.590 177.698 177.300 -0.320 0.000 1.158 28 P CA 0.544 63.314 63.100 -0.550 0.000 0.763 28 P CB -0.324 31.131 31.700 -0.409 0.000 0.805 29 W N -1.095 120.191 121.300 -0.025 0.000 3.278 29 W HA 0.452 5.103 4.660 -0.015 0.000 0.308 29 W C 0.605 177.149 176.519 0.042 0.000 1.253 29 W CA -0.728 56.615 57.345 -0.002 0.000 1.759 29 W CB -1.396 28.054 29.460 -0.017 0.000 1.093 29 W HN -0.162 nan 8.180 nan 0.000 0.648 30 Q N 2.088 121.896 119.800 0.013 0.000 2.300 30 Q HA 0.314 4.642 4.340 -0.019 0.000 0.280 30 Q C -0.750 175.394 176.000 0.240 0.000 1.033 30 Q CA 0.336 56.207 55.803 0.113 0.000 0.903 30 Q CB 0.918 29.616 28.738 -0.066 0.000 1.195 30 Q HN 0.110 nan 8.270 nan 0.000 0.386 31 V N 5.461 125.558 119.914 0.304 0.000 2.735 31 V HA 0.441 4.550 4.120 -0.019 0.000 0.310 31 V C -0.526 175.804 176.094 0.393 0.000 1.061 31 V CA -0.863 61.621 62.300 0.306 0.000 0.913 31 V CB 1.935 33.897 31.823 0.233 0.000 1.005 31 V HN 0.931 nan 8.190 nan 0.000 0.428 32 M N 5.215 124.978 119.600 0.272 0.000 2.205 32 M HA 0.571 5.040 4.480 -0.019 0.000 0.344 32 M C -1.590 174.792 176.300 0.136 0.000 1.085 32 M CA -0.540 54.860 55.300 0.168 0.000 1.001 32 M CB 1.110 33.553 32.600 -0.262 0.000 1.626 32 M HN 0.538 nan 8.290 nan 0.000 0.442 33 L N 5.686 127.006 121.223 0.161 0.000 2.281 33 L HA 0.403 4.732 4.340 -0.019 0.000 0.285 33 L C -1.137 175.839 176.870 0.176 0.000 1.074 33 L CA -0.272 54.653 54.840 0.141 0.000 0.817 33 L CB 0.633 42.755 42.059 0.104 0.000 1.168 33 L HN 0.660 nan 8.230 nan 0.000 0.434 34 F N 4.389 124.329 119.950 -0.016 0.000 2.467 34 F HA 0.478 4.993 4.527 -0.019 0.000 0.336 34 F C 0.476 176.260 175.800 -0.026 0.000 1.123 34 F CA -0.600 57.379 58.000 -0.035 0.000 0.964 34 F CB 1.260 40.229 39.000 -0.053 0.000 1.136 34 F HN 0.414 nan 8.300 nan 0.000 0.447 35 R N 1.770 121.957 120.500 -0.521 0.000 2.650 35 R HA 0.441 4.770 4.340 -0.019 0.000 0.232 35 R C -0.282 175.696 176.300 -0.536 0.000 1.247 35 R CA -0.085 55.773 56.100 -0.403 0.000 1.061 35 R CB 0.483 30.584 30.300 -0.332 0.000 1.279 35 R HN 0.731 nan 8.270 nan 0.000 0.549 36 S N 2.144 117.758 115.700 -0.143 0.000 2.488 36 S HA 0.212 4.671 4.470 -0.019 0.000 0.278 36 S C -1.900 172.634 174.600 -0.110 0.000 1.259 36 S CA -1.272 56.859 58.200 -0.114 0.000 1.061 36 S CB 0.499 63.659 63.200 -0.068 0.000 0.910 36 S HN 0.466 nan 8.310 nan 0.000 0.491 37 P HA 0.129 nan 4.420 nan 0.000 0.271 37 P C -0.746 176.425 177.300 -0.215 0.000 1.218 37 P CA -0.456 62.572 63.100 -0.121 0.000 0.780 37 P CB 0.460 32.106 31.700 -0.090 0.000 0.901 38 Q N 1.977 121.655 119.800 -0.203 0.000 2.263 38 Q HA 0.108 4.437 4.340 -0.019 0.000 0.270 38 Q C 0.304 176.053 176.000 -0.418 0.000 1.104 38 Q CA 0.579 56.147 55.803 -0.392 0.000 0.909 38 Q CB 0.133 28.882 28.738 0.017 0.000 1.214 38 Q HN 0.526 nan 8.270 nan 0.000 0.400 39 E N 1.233 120.970 120.200 -0.771 0.000 2.423 39 E HA 0.330 4.669 4.350 -0.019 0.000 0.280 39 E C -1.254 175.160 176.600 -0.310 0.000 1.030 39 E CA -1.063 55.129 56.400 -0.347 0.000 0.812 39 E CB 0.759 30.349 29.700 -0.183 0.000 1.313 39 E HN 0.236 nan 8.360 nan 0.000 0.456 40 L N 3.072 124.287 121.223 -0.014 0.000 2.410 40 L HA 0.196 4.525 4.340 -0.019 0.000 0.273 40 L C -0.186 176.698 176.870 0.024 0.000 1.144 40 L CA 0.156 55.040 54.840 0.074 0.000 0.863 40 L CB 0.372 42.487 42.059 0.094 0.000 1.140 40 L HN 0.889 nan 8.230 nan 0.000 0.463 41 L N 4.823 126.066 121.223 0.034 0.000 2.388 41 L HA 0.185 4.514 4.340 -0.019 0.000 0.209 41 L C 0.544 177.452 176.870 0.063 0.000 1.061 41 L CA 0.345 55.199 54.840 0.022 0.000 0.834 41 L CB 0.341 42.397 42.059 -0.004 0.000 1.029 41 L HN 0.643 nan 8.230 nan 0.000 0.473 42 c N -2.111 116.549 118.600 0.101 0.000 3.167 42 c HA 0.529 5.088 4.570 -0.019 0.000 0.348 42 c C 0.174 174.376 174.090 0.186 0.000 1.394 42 c CA -0.996 55.405 56.329 0.119 0.000 1.204 42 c CB 0.858 43.398 42.510 0.051 0.000 1.467 42 c HN 0.413 nan 8.230 nan 0.000 0.446 43 G N 0.059 108.977 108.800 0.196 0.000 2.511 43 G HA2 0.926 4.875 3.960 -0.019 0.000 0.316 43 G HA3 0.926 4.875 3.960 -0.019 0.000 0.316 43 G C -0.580 174.441 174.900 0.201 0.000 1.210 43 G CA 0.437 45.688 45.100 0.252 0.000 0.969 43 G HN 1.825 nan 8.290 nan 0.000 0.492 44 A N -1.019 121.935 122.820 0.224 0.000 2.438 44 A HA 0.832 5.141 4.320 -0.019 0.000 0.301 44 A C -0.476 177.247 177.584 0.232 0.000 1.101 44 A CA 0.199 52.359 52.037 0.205 0.000 0.621 44 A CB 0.853 19.965 19.000 0.187 0.000 1.350 44 A HN 2.183 nan 8.150 nan 0.000 0.496 45 S N -0.797 115.041 115.700 0.231 0.000 2.564 45 S HA 0.686 5.145 4.470 -0.019 0.000 0.274 45 S C -1.350 173.395 174.600 0.243 0.000 1.124 45 S CA -0.561 57.794 58.200 0.258 0.000 0.869 45 S CB 1.434 64.777 63.200 0.240 0.000 1.105 45 S HN 1.899 nan 8.310 nan 0.000 0.472 46 L N 3.071 124.452 121.223 0.265 0.000 2.260 46 L HA 0.562 4.891 4.340 -0.019 0.000 0.289 46 L C 0.519 177.500 176.870 0.184 0.000 1.057 46 L CA -0.417 54.560 54.840 0.228 0.000 0.811 46 L CB 0.478 42.664 42.059 0.211 0.000 1.184 46 L HN 0.858 nan 8.230 nan 0.000 0.429 47 I N 1.166 121.850 120.570 0.189 0.000 4.057 47 I HA 0.406 4.565 4.170 -0.019 0.000 0.334 47 I C 0.371 176.577 176.117 0.149 0.000 1.308 47 I CA 0.238 61.618 61.300 0.134 0.000 1.125 47 I CB 0.022 38.099 38.000 0.128 0.000 1.034 47 I HN 0.597 nan 8.210 nan 0.000 0.401 48 S N 0.471 116.313 115.700 0.237 0.000 2.655 48 S HA 0.178 4.636 4.470 -0.019 0.000 0.266 48 S C -0.192 174.641 174.600 0.388 0.000 1.149 48 S CA -0.025 58.356 58.200 0.302 0.000 0.818 48 S CB 0.935 64.327 63.200 0.320 0.000 1.130 48 S HN 0.244 nan 8.310 nan 0.000 0.476 49 D N 0.074 120.709 120.400 0.391 0.000 2.348 49 D HA 0.048 4.677 4.640 -0.019 0.000 0.216 49 D C 1.206 177.593 176.300 0.145 0.000 0.970 49 D CA 0.592 54.744 54.000 0.254 0.000 0.889 49 D CB -0.047 40.707 40.800 -0.077 0.000 0.912 49 D HN 0.363 nan 8.370 nan 0.000 0.524 50 R N -1.552 119.041 120.500 0.156 0.000 2.487 50 R HA 0.197 4.526 4.340 -0.019 0.000 0.272 50 R C -0.679 175.498 176.300 -0.206 0.000 0.928 50 R CA -0.152 55.920 56.100 -0.047 0.000 1.077 50 R CB 0.272 30.491 30.300 -0.135 0.000 1.265 50 R HN 0.153 nan 8.270 nan 0.000 0.537 51 W N 0.268 121.636 121.300 0.113 0.000 2.702 51 W HA 0.531 5.183 4.660 -0.014 0.000 0.331 51 W C -0.430 176.164 176.519 0.124 0.000 1.049 51 W CA -0.679 56.733 57.345 0.112 0.000 1.230 51 W CB 1.730 31.244 29.460 0.089 0.000 1.408 51 W HN -0.420 nan 8.180 nan 0.000 0.492 52 V N 4.530 124.664 119.914 0.367 0.000 2.604 52 V HA 0.451 4.559 4.120 -0.019 0.000 0.305 52 V C -0.903 175.371 176.094 0.299 0.000 1.043 52 V CA -1.071 61.398 62.300 0.281 0.000 0.888 52 V CB 1.646 33.591 31.823 0.204 0.000 0.995 52 V HN 0.365 nan 8.190 nan 0.000 0.429 53 L N 4.312 125.691 121.223 0.260 0.000 2.317 53 L HA 0.900 5.229 4.340 -0.019 0.000 0.281 53 L C -0.050 176.947 176.870 0.213 0.000 1.024 53 L CA 0.951 55.941 54.840 0.251 0.000 0.810 53 L CB 1.863 44.059 42.059 0.229 0.000 1.240 53 L HN 0.859 nan 8.230 nan 0.000 0.427 54 T N 2.691 117.361 114.554 0.193 0.000 2.671 54 T HA 0.794 5.133 4.350 -0.019 0.000 0.300 54 T C -1.450 173.300 174.700 0.084 0.000 1.238 54 T CA -0.044 62.135 62.100 0.132 0.000 1.020 54 T CB 1.060 69.989 68.868 0.101 0.000 1.503 54 T HN 0.892 nan 8.240 nan 0.000 0.497 55 A N 0.626 123.442 122.820 -0.005 0.000 2.310 55 A HA 0.729 5.038 4.320 -0.019 0.000 0.299 55 A C 1.486 178.950 177.584 -0.200 0.000 1.147 55 A CA 0.272 52.262 52.037 -0.078 0.000 0.818 55 A CB 0.344 19.263 19.000 -0.134 0.000 1.096 55 A HN 1.213 nan 8.150 nan 0.000 0.495 56 A N 1.341 123.987 122.820 -0.289 0.000 1.940 56 A HA -0.182 4.127 4.320 -0.019 0.000 0.219 56 A C 1.787 179.117 177.584 -0.423 0.000 1.176 56 A CA 1.840 53.568 52.037 -0.516 0.000 0.631 56 A CB -1.027 17.253 19.000 -1.201 0.000 0.814 56 A HN 1.108 nan 8.150 nan 0.000 0.446 57 H N -1.884 117.036 119.070 -0.249 0.000 2.561 57 H HA -0.052 4.492 4.556 -0.021 0.000 0.278 57 H C 1.690 177.034 175.328 0.027 0.000 1.014 57 H CA 1.270 57.338 56.048 0.034 0.000 1.211 57 H CB -0.717 29.151 29.762 0.178 0.000 1.365 57 H HN 0.420 nan 8.280 nan 0.000 0.594 58 c N 1.061 119.429 118.600 -0.387 0.000 2.468 58 c HA 0.220 4.779 4.570 -0.019 0.000 0.277 58 c C 1.449 175.491 174.090 -0.081 0.000 1.400 58 c CA -0.111 56.081 56.329 -0.229 0.000 1.770 58 c CB -0.665 41.718 42.510 -0.212 0.000 1.905 58 c HN 0.353 nan 8.230 nan 0.000 0.519 59 L N -0.031 121.148 121.223 -0.073 0.000 2.304 59 L HA 0.455 4.784 4.340 -0.019 0.000 0.268 59 L C 0.609 177.464 176.870 -0.025 0.000 1.010 59 L CA -0.224 54.592 54.840 -0.039 0.000 0.813 59 L CB 1.290 43.330 42.059 -0.032 0.000 1.315 59 L HN 0.080 nan 8.230 nan 0.000 0.445 60 T N -3.645 110.881 114.554 -0.046 0.000 2.912 60 T HA 0.275 4.614 4.350 -0.019 0.000 0.280 60 T C 0.733 175.402 174.700 -0.052 0.000 0.989 60 T CA -0.672 61.397 62.100 -0.051 0.000 0.995 60 T CB 1.584 70.422 68.868 -0.049 0.000 1.077 60 T HN 0.515 nan 8.240 nan 0.000 0.531 61 E N 0.882 121.043 120.200 -0.065 0.000 2.065 61 E HA -0.175 4.163 4.350 -0.019 0.000 0.201 61 E C 1.910 178.483 176.600 -0.045 0.000 1.016 61 E CA 1.625 57.987 56.400 -0.063 0.000 0.818 61 E CB -0.378 29.272 29.700 -0.083 0.000 0.749 61 E HN 0.578 nan 8.360 nan 0.000 0.453 62 N N 0.937 119.612 118.700 -0.043 0.000 2.609 62 N HA -0.101 4.628 4.740 -0.019 0.000 0.190 62 N C 0.367 175.858 175.510 -0.031 0.000 1.157 62 N CA 0.642 53.672 53.050 -0.033 0.000 0.918 62 N CB 0.028 38.496 38.487 -0.033 0.000 0.978 62 N HN 0.220 nan 8.380 nan 0.000 0.448 63 D N 0.285 120.663 120.400 -0.036 0.000 2.289 63 D HA 0.037 4.665 4.640 -0.019 0.000 0.207 63 D C 0.559 176.834 176.300 -0.042 0.000 0.966 63 D CA 0.555 54.529 54.000 -0.042 0.000 0.868 63 D CB 0.486 41.258 40.800 -0.048 0.000 0.943 63 D HN 0.203 nan 8.370 nan 0.000 0.514 64 L N -1.054 120.155 121.223 -0.023 0.000 2.257 64 L HA 0.593 4.922 4.340 -0.019 0.000 0.257 64 L C -0.506 176.388 176.870 0.039 0.000 1.033 64 L CA -1.044 53.797 54.840 0.000 0.000 0.835 64 L CB 1.147 43.208 42.059 0.003 0.000 1.398 64 L HN -0.326 nan 8.230 nan 0.000 0.429 65 L N -0.140 121.140 121.223 0.094 0.000 2.376 65 L HA 0.741 5.069 4.340 -0.019 0.000 0.258 65 L C -1.216 175.726 176.870 0.120 0.000 1.013 65 L CA -1.023 53.883 54.840 0.110 0.000 0.822 65 L CB 2.589 44.744 42.059 0.160 0.000 1.388 65 L HN 0.267 nan 8.230 nan 0.000 0.413 66 V N 1.966 121.931 119.914 0.085 0.000 2.384 66 V HA 0.452 4.560 4.120 -0.019 0.000 0.287 66 V C -0.351 175.779 176.094 0.059 0.000 1.020 66 V CA -0.501 61.850 62.300 0.084 0.000 0.850 66 V CB 1.577 33.448 31.823 0.080 0.000 0.987 66 V HN 0.622 nan 8.190 nan 0.000 0.436 67 R N 5.916 126.437 120.500 0.035 0.000 2.265 67 R HA 0.674 5.003 4.340 -0.019 0.000 0.328 67 R C -1.007 175.313 176.300 0.034 0.000 0.969 67 R CA -0.383 55.705 56.100 -0.020 0.000 0.832 67 R CB 1.553 31.758 30.300 -0.157 0.000 1.139 67 R HN 0.585 nan 8.270 nan 0.000 0.457 68 I N 0.577 121.183 120.570 0.059 0.000 2.562 68 I HA 0.408 4.567 4.170 -0.019 0.000 0.301 68 I C 1.045 177.218 176.117 0.093 0.000 1.003 68 I CA -0.571 60.793 61.300 0.108 0.000 1.127 68 I CB 2.062 40.138 38.000 0.127 0.000 1.304 68 I HN 0.873 nan 8.210 nan 0.000 0.446 69 G N 3.272 112.146 108.800 0.124 0.000 2.136 69 G HA2 -0.223 3.726 3.960 -0.019 0.000 0.242 69 G HA3 -0.223 3.726 3.960 -0.019 0.000 0.242 69 G C 0.104 175.053 174.900 0.083 0.000 0.989 69 G CA -0.291 44.880 45.100 0.118 0.000 0.682 69 G HN 0.602 nan 8.290 nan 0.000 0.522 70 K N -1.229 119.255 120.400 0.141 0.000 2.126 70 K HA 0.581 4.890 4.320 -0.019 0.000 0.257 70 K C 0.780 177.603 176.600 0.372 0.000 1.007 70 K CA -0.189 56.192 56.287 0.156 0.000 0.928 70 K CB 1.080 33.586 32.500 0.009 0.000 1.013 70 K HN 0.345 nan 8.250 nan 0.000 0.473 71 H N -0.481 118.701 119.070 0.187 0.000 1.955 71 H HA 0.121 4.666 4.556 -0.019 0.000 0.196 71 H C 0.103 175.620 175.328 0.316 0.000 0.891 71 H CA 0.220 56.397 56.048 0.216 0.000 1.001 71 H CB 0.274 30.058 29.762 0.036 0.000 1.195 71 H HN 0.458 nan 8.280 nan 0.000 0.384 72 S N 0.686 116.426 115.700 0.068 0.000 2.564 72 S HA 0.103 4.562 4.470 -0.019 0.000 0.278 72 S C 1.458 175.998 174.600 -0.099 0.000 1.333 72 S CA -0.142 58.043 58.200 -0.026 0.000 1.048 72 S CB 0.891 64.072 63.200 -0.033 0.000 0.900 72 S HN 0.552 nan 8.310 nan 0.000 0.505 73 R N 1.751 122.183 120.500 -0.113 0.000 2.055 73 R HA -0.055 4.274 4.340 -0.019 0.000 0.228 73 R C 2.111 178.230 176.300 -0.301 0.000 1.143 73 R CA 2.078 57.954 56.100 -0.373 0.000 0.945 73 R CB -0.880 29.367 30.300 -0.089 0.000 0.841 73 R HN 0.849 nan 8.270 nan 0.000 0.429 74 T N -1.673 112.797 114.554 -0.140 0.000 3.051 74 T HA 0.184 4.523 4.350 -0.019 0.000 0.255 74 T C 0.781 175.431 174.700 -0.083 0.000 1.085 74 T CA -0.217 61.829 62.100 -0.090 0.000 1.109 74 T CB 0.019 68.870 68.868 -0.028 0.000 0.921 74 T HN 0.119 nan 8.240 nan 0.000 0.488 75 R N 0.509 120.959 120.500 -0.082 0.000 2.539 75 R HA 0.453 4.781 4.340 -0.019 0.000 0.275 75 R C -0.158 176.106 176.300 -0.061 0.000 1.077 75 R CA -0.715 55.354 56.100 -0.052 0.000 1.097 75 R CB 0.426 30.697 30.300 -0.048 0.000 1.018 75 R HN 0.308 nan 8.270 nan 0.000 0.483 76 Y N 1.344 121.567 120.300 -0.128 0.000 2.576 76 Y HA 0.395 4.933 4.550 -0.019 0.000 0.406 76 Y C -0.204 175.630 175.900 -0.110 0.000 1.381 76 Y CA -0.826 57.189 58.100 -0.142 0.000 1.763 76 Y CB 0.757 39.146 38.460 -0.119 0.000 1.736 76 Y HN 0.494 nan 8.280 nan 0.000 0.634 77 R N 0.940 121.020 120.500 -0.700 0.000 2.633 77 R HA 0.207 4.536 4.340 -0.019 0.000 0.255 77 R C -0.898 175.243 176.300 -0.265 0.000 1.106 77 R CA 0.185 55.995 56.100 -0.482 0.000 0.959 77 R CB 0.347 30.551 30.300 -0.160 0.000 1.259 77 R HN 0.968 nan 8.270 nan 0.000 0.453 78 N N 2.224 120.819 118.700 -0.174 0.000 2.909 78 N HA -0.251 4.478 4.740 -0.019 0.000 0.242 78 N C 0.332 175.778 175.510 -0.107 0.000 0.975 78 N CA 1.401 54.395 53.050 -0.092 0.000 0.921 78 N CB -0.661 37.789 38.487 -0.063 0.000 1.112 78 N HN 0.528 nan 8.380 nan 0.000 0.581 79 I N 0.132 120.585 120.570 -0.194 0.000 3.669 79 I HA 0.009 4.168 4.170 -0.019 0.000 0.255 79 I C 0.869 176.904 176.117 -0.137 0.000 1.144 79 I CA -0.144 61.022 61.300 -0.223 0.000 1.447 79 I CB 0.123 37.858 38.000 -0.441 0.000 1.622 79 I HN 0.125 nan 8.210 nan 0.000 0.435 80 E N 3.195 123.276 120.200 -0.198 0.000 2.373 80 E HA 0.270 4.609 4.350 -0.019 0.000 0.263 80 E C -0.765 175.801 176.600 -0.057 0.000 1.073 80 E CA -0.406 55.925 56.400 -0.115 0.000 0.894 80 E CB 0.892 30.493 29.700 -0.166 0.000 1.008 80 E HN -0.043 nan 8.360 nan 0.000 0.420 81 K N 2.418 122.824 120.400 0.011 0.000 2.378 81 K HA 0.452 4.761 4.320 -0.019 0.000 0.252 81 K C -0.718 175.912 176.600 0.049 0.000 0.931 81 K CA -0.659 55.656 56.287 0.046 0.000 0.794 81 K CB 1.794 34.334 32.500 0.067 0.000 1.181 81 K HN 0.577 nan 8.250 nan 0.000 0.425 82 I N 1.748 122.353 120.570 0.059 0.000 2.354 82 I HA 0.256 4.415 4.170 -0.019 0.000 0.292 82 I C -0.051 176.089 176.117 0.038 0.000 0.989 82 I CA -0.447 60.878 61.300 0.042 0.000 1.188 82 I CB 1.723 39.746 38.000 0.039 0.000 1.342 82 I HN 0.317 nan 8.210 nan 0.000 0.457 83 S N 6.713 122.435 115.700 0.037 0.000 2.536 83 S HA 0.648 5.106 4.470 -0.019 0.000 0.298 83 S C -0.312 174.300 174.600 0.020 0.000 1.083 83 S CA -0.826 57.390 58.200 0.026 0.000 0.995 83 S CB 2.071 65.289 63.200 0.030 0.000 1.058 83 S HN 0.455 nan 8.310 nan 0.000 0.488 84 M N 2.062 121.663 119.600 0.003 0.000 2.359 84 M HA 0.440 4.908 4.480 -0.019 0.000 0.322 84 M C -1.245 175.040 176.300 -0.025 0.000 1.166 84 M CA -0.806 54.490 55.300 -0.005 0.000 1.067 84 M CB 0.493 33.085 32.600 -0.013 0.000 1.523 84 M HN 0.331 nan 8.290 nan 0.000 0.467 85 L N 1.134 122.337 121.223 -0.032 0.000 2.292 85 L HA 0.219 4.548 4.340 -0.019 0.000 0.284 85 L C 1.111 177.930 176.870 -0.085 0.000 1.065 85 L CA 0.359 55.163 54.840 -0.060 0.000 0.806 85 L CB 0.693 42.721 42.059 -0.051 0.000 1.175 85 L HN 0.760 nan 8.230 nan 0.000 0.431 86 E N 1.741 121.870 120.200 -0.120 0.000 2.057 86 E HA 0.006 4.345 4.350 -0.019 0.000 0.190 86 E C 0.014 176.516 176.600 -0.163 0.000 0.969 86 E CA 0.701 57.026 56.400 -0.126 0.000 0.812 86 E CB 0.531 30.147 29.700 -0.139 0.000 0.777 86 E HN 0.443 nan 8.360 nan 0.000 0.455 87 K N -0.122 120.142 120.400 -0.225 0.000 2.546 87 K HA 0.430 4.739 4.320 -0.019 0.000 0.264 87 K C -1.738 174.608 176.600 -0.425 0.000 0.937 87 K CA -0.392 55.672 56.287 -0.372 0.000 0.833 87 K CB 1.568 33.745 32.500 -0.537 0.000 1.378 87 K HN 0.009 nan 8.250 nan 0.000 0.432 88 I N 3.623 123.924 120.570 -0.448 0.000 2.412 88 I HA 0.406 4.565 4.170 -0.019 0.000 0.296 88 I C -0.985 174.886 176.117 -0.410 0.000 0.987 88 I CA -0.855 60.288 61.300 -0.261 0.000 1.180 88 I CB 1.100 39.033 38.000 -0.112 0.000 1.340 88 I HN 0.523 nan 8.210 nan 0.000 0.455 89 Y N 6.136 126.532 120.300 0.160 0.000 2.326 89 Y HA 0.485 5.024 4.550 -0.019 0.000 0.329 89 Y C -0.284 175.846 175.900 0.384 0.000 0.973 89 Y CA -0.835 57.415 58.100 0.249 0.000 1.162 89 Y CB 1.316 39.941 38.460 0.276 0.000 1.147 89 Y HN 0.190 nan 8.280 nan 0.000 0.456 90 I N 3.026 123.848 120.570 0.421 0.000 2.412 90 I HA 0.156 4.315 4.170 -0.019 0.000 0.296 90 I C 0.475 176.698 176.117 0.177 0.000 0.987 90 I CA -0.792 60.658 61.300 0.250 0.000 1.180 90 I CB 1.153 39.253 38.000 0.168 0.000 1.340 90 I HN 0.672 nan 8.210 nan 0.000 0.455 91 H N 8.349 127.208 119.070 -0.351 0.000 3.034 91 H HA 0.033 4.579 4.556 -0.018 0.000 0.324 91 H C -1.519 173.721 175.328 -0.147 0.000 1.015 91 H CA -0.642 54.964 56.048 -0.738 0.000 1.429 91 H CB 1.280 30.503 29.762 -0.898 0.000 1.429 91 H HN 0.327 nan 8.280 nan 0.000 0.585 92 P HA -0.100 nan 4.420 nan 0.000 0.222 92 P C 0.415 177.829 177.300 0.191 0.000 1.147 92 P CA 1.173 64.329 63.100 0.093 0.000 0.790 92 P CB 0.285 32.020 31.700 0.058 0.000 0.780 93 R N -1.416 119.322 120.500 0.396 0.000 2.586 93 R HA 0.131 4.460 4.340 -0.019 0.000 0.336 93 R C 0.201 176.570 176.300 0.114 0.000 1.060 93 R CA -0.706 55.523 56.100 0.214 0.000 1.079 93 R CB -0.368 30.035 30.300 0.171 0.000 1.317 93 R HN 0.132 nan 8.270 nan 0.000 0.568 94 Y N 2.299 122.634 120.300 0.058 0.000 2.650 94 Y HA -0.022 4.513 4.550 -0.025 0.000 0.331 94 Y C 0.012 175.913 175.900 0.001 0.000 1.165 94 Y CA -0.699 57.402 58.100 0.000 0.000 1.473 94 Y CB 0.122 38.636 38.460 0.089 0.000 1.224 94 Y HN -0.084 nan 8.280 nan 0.000 0.533 95 N N 8.680 127.177 118.700 -0.339 0.000 2.918 95 N HA 0.024 4.753 4.740 -0.019 0.000 0.247 95 N C -0.354 174.757 175.510 -0.664 0.000 1.117 95 N CA -0.562 52.174 53.050 -0.523 0.000 1.005 95 N CB -0.206 38.096 38.487 -0.309 0.000 1.297 95 N HN 0.825 nan 8.380 nan 0.000 0.513 96 W N 3.689 124.458 121.300 -0.885 0.000 2.564 96 W HA 0.184 4.836 4.660 -0.014 0.000 0.447 96 W C 0.894 177.221 176.519 -0.320 0.000 0.701 96 W CA -0.638 56.329 57.345 -0.630 0.000 2.223 96 W CB -0.864 28.267 29.460 -0.549 0.000 0.990 96 W HN 0.533 nan 8.180 nan 0.000 0.698 97 E N 3.390 123.393 120.200 -0.328 0.000 2.241 97 E HA -0.371 3.968 4.350 -0.019 0.000 0.244 97 E C 1.061 177.487 176.600 -0.290 0.000 1.070 97 E CA 3.124 59.365 56.400 -0.266 0.000 0.998 97 E CB -0.306 29.247 29.700 -0.245 0.000 0.879 97 E HN 0.412 nan 8.360 nan 0.000 0.501 98 N N -0.643 117.876 118.700 -0.302 0.000 2.305 98 N HA 0.095 4.824 4.740 -0.019 0.000 0.248 98 N C 0.068 175.368 175.510 -0.349 0.000 1.290 98 N CA 0.237 53.047 53.050 -0.401 0.000 0.873 98 N CB 0.147 38.440 38.487 -0.322 0.000 1.261 98 N HN 0.418 nan 8.380 nan 0.000 0.504 99 L N -0.659 120.440 121.223 -0.207 0.000 4.040 99 L HA -0.240 4.089 4.340 -0.019 0.000 0.410 99 L C -0.499 176.445 176.870 0.125 0.000 1.187 99 L CA 0.647 55.504 54.840 0.029 0.000 0.956 99 L CB -1.719 40.365 42.059 0.042 0.000 2.022 99 L HN 0.253 nan 8.230 nan 0.000 0.897 100 D N 1.510 121.916 120.400 0.010 0.000 2.455 100 D HA 0.163 4.792 4.640 -0.019 0.000 0.241 100 D C 0.914 177.246 176.300 0.053 0.000 1.138 100 D CA 0.467 54.482 54.000 0.025 0.000 0.877 100 D CB 0.429 41.199 40.800 -0.051 0.000 1.187 100 D HN 0.208 nan 8.370 nan 0.000 0.451 101 R N 1.649 122.149 120.500 0.000 0.000 3.332 101 R HA -0.202 4.127 4.340 -0.019 0.000 0.263 101 R C -0.763 175.540 176.300 0.005 0.000 1.053 101 R CA 0.403 56.419 56.100 -0.141 0.000 0.705 101 R CB -1.722 28.284 30.300 -0.491 0.000 1.166 101 R HN 0.440 nan 8.270 nan 0.000 0.427 102 D N 1.453 121.922 120.400 0.116 0.000 2.498 102 D HA 0.317 4.946 4.640 -0.019 0.000 0.229 102 D C -0.130 176.166 176.300 -0.007 0.000 1.188 102 D CA 0.257 54.313 54.000 0.095 0.000 1.028 102 D CB 0.088 41.045 40.800 0.261 0.000 1.087 102 D HN 0.402 nan 8.370 nan 0.000 0.510 103 I N 0.913 121.410 120.570 -0.122 0.000 2.775 103 I HA 0.648 4.807 4.170 -0.019 0.000 0.295 103 I C -1.872 174.216 176.117 -0.048 0.000 1.287 103 I CA -0.576 60.707 61.300 -0.029 0.000 1.029 103 I CB 1.746 39.771 38.000 0.042 0.000 1.282 103 I HN 0.253 nan 8.210 nan 0.000 0.426 104 A N 7.015 129.923 122.820 0.147 0.000 2.594 104 A HA 0.815 5.124 4.320 -0.019 0.000 0.295 104 A C -2.129 175.717 177.584 0.436 0.000 1.071 104 A CA -0.524 51.689 52.037 0.294 0.000 0.685 104 A CB 1.746 20.820 19.000 0.123 0.000 1.285 104 A HN 0.630 nan 8.150 nan 0.000 0.405 105 L N 1.082 122.651 121.223 0.577 0.000 2.342 105 L HA 0.730 5.059 4.340 -0.019 0.000 0.271 105 L C -0.460 176.716 176.870 0.509 0.000 1.008 105 L CA -0.393 54.769 54.840 0.536 0.000 0.818 105 L CB 2.067 44.436 42.059 0.517 0.000 1.296 105 L HN 0.762 nan 8.230 nan 0.000 0.427 106 M N 3.042 122.900 119.600 0.430 0.000 2.204 106 M HA 0.384 4.853 4.480 -0.019 0.000 0.293 106 M C -0.890 175.444 176.300 0.056 0.000 0.994 106 M CA -0.472 54.956 55.300 0.213 0.000 0.925 106 M CB 2.403 35.080 32.600 0.128 0.000 1.577 106 M HN 0.357 nan 8.290 nan 0.000 0.439 107 K N 3.885 124.151 120.400 -0.224 0.000 2.183 107 K HA 0.632 4.940 4.320 -0.019 0.000 0.274 107 K C -1.170 175.215 176.600 -0.359 0.000 1.009 107 K CA -0.484 55.381 56.287 -0.702 0.000 0.888 107 K CB 1.073 32.993 32.500 -0.965 0.000 1.078 107 K HN 0.709 nan 8.250 nan 0.000 0.459 108 L N 4.364 125.396 121.223 -0.319 0.000 2.418 108 L HA 0.205 4.533 4.340 -0.019 0.000 0.265 108 L C 1.468 178.248 176.870 -0.150 0.000 1.143 108 L CA -0.393 54.350 54.840 -0.161 0.000 0.809 108 L CB 0.899 42.904 42.059 -0.090 0.000 1.124 108 L HN 0.724 nan 8.230 nan 0.000 0.456 109 K N 0.917 121.261 120.400 -0.094 0.000 2.097 109 K HA -0.047 4.262 4.320 -0.019 0.000 0.206 109 K C -0.004 176.559 176.600 -0.061 0.000 1.049 109 K CA 1.394 57.636 56.287 -0.074 0.000 0.933 109 K CB 0.127 32.597 32.500 -0.049 0.000 0.717 109 K HN 0.492 nan 8.250 nan 0.000 0.442 110 K N 0.167 120.537 120.400 -0.051 0.000 2.435 110 K HA 0.332 4.641 4.320 -0.019 0.000 0.251 110 K C -2.838 173.740 176.600 -0.038 0.000 0.954 110 K CA -2.268 53.996 56.287 -0.039 0.000 0.820 110 K CB 1.941 34.426 32.500 -0.025 0.000 1.292 110 K HN -0.267 nan 8.250 nan 0.000 0.436 111 P HA 0.016 nan 4.420 nan 0.000 0.271 111 P C -0.837 176.443 177.300 -0.034 0.000 1.216 111 P CA -0.475 62.600 63.100 -0.042 0.000 0.776 111 P CB 0.690 32.350 31.700 -0.067 0.000 0.881 112 V N 2.801 122.713 119.914 -0.003 0.000 2.567 112 V HA 0.587 4.695 4.120 -0.019 0.000 0.289 112 V C -0.113 175.962 176.094 -0.032 0.000 1.049 112 V CA -0.667 61.655 62.300 0.038 0.000 0.969 112 V CB 0.877 32.781 31.823 0.135 0.000 0.995 112 V HN 0.675 nan 8.190 nan 0.000 0.471 113 A N 6.577 129.395 122.820 -0.002 0.000 2.366 113 A HA 0.642 4.951 4.320 -0.019 0.000 0.272 113 A C -0.406 177.267 177.584 0.147 0.000 1.135 113 A CA -0.347 51.662 52.037 -0.046 0.000 0.804 113 A CB -0.040 18.957 19.000 -0.004 0.000 1.064 113 A HN 0.666 nan 8.150 nan 0.000 0.499 114 F N 1.588 121.568 119.950 0.050 0.000 2.406 114 F HA 0.521 5.036 4.527 -0.019 0.000 0.327 114 F C 1.314 177.156 175.800 0.069 0.000 1.153 114 F CA -0.114 57.928 58.000 0.069 0.000 1.218 114 F CB 0.898 39.944 39.000 0.078 0.000 1.215 114 F HN 0.782 nan 8.300 nan 0.000 0.570 115 S N -0.631 115.235 115.700 0.277 0.000 2.757 115 S HA 0.317 4.776 4.470 -0.019 0.000 0.285 115 S C 0.026 174.601 174.600 -0.042 0.000 1.196 115 S CA -0.748 57.518 58.200 0.109 0.000 0.856 115 S CB 1.212 64.489 63.200 0.129 0.000 1.212 115 S HN 0.326 nan 8.310 nan 0.000 0.516 116 D N 0.012 120.232 120.400 -0.300 0.000 2.263 116 D HA 0.055 4.684 4.640 -0.019 0.000 0.208 116 D C 0.777 176.686 176.300 -0.651 0.000 0.971 116 D CA 1.477 55.132 54.000 -0.575 0.000 0.867 116 D CB -0.279 39.965 40.800 -0.926 0.000 0.929 116 D HN 0.594 nan 8.370 nan 0.000 0.492 117 Y N -0.645 119.636 120.300 -0.032 0.000 2.444 117 Y HA 0.363 4.901 4.550 -0.019 0.000 0.249 117 Y C 0.726 176.600 175.900 -0.043 0.000 1.134 117 Y CA -0.233 57.830 58.100 -0.061 0.000 1.261 117 Y CB 0.722 39.156 38.460 -0.044 0.000 1.143 117 Y HN -0.193 nan 8.280 nan 0.000 0.523 118 I N 0.594 121.228 120.570 0.107 0.000 2.439 118 I HA 0.344 4.503 4.170 -0.019 0.000 0.283 118 I C -1.245 174.895 176.117 0.038 0.000 1.023 118 I CA -0.485 60.881 61.300 0.110 0.000 1.100 118 I CB 1.390 39.513 38.000 0.205 0.000 1.238 118 I HN 0.051 nan 8.210 nan 0.000 0.445 119 H N 7.175 126.134 119.070 -0.184 0.000 3.086 119 H HA 0.388 4.932 4.556 -0.019 0.000 0.353 119 H C -2.891 172.367 175.328 -0.117 0.000 1.134 119 H CA -1.043 54.786 56.048 -0.366 0.000 1.248 119 H CB 3.086 32.730 29.762 -0.196 0.000 1.878 119 H HN 0.217 nan 8.280 nan 0.000 0.527 120 P HA 0.081 nan 4.420 nan 0.000 0.275 120 P C -0.535 176.801 177.300 0.060 0.000 1.228 120 P CA -0.212 62.808 63.100 -0.133 0.000 0.786 120 P CB 1.828 33.374 31.700 -0.256 0.000 0.927 121 V N 3.458 123.332 119.914 -0.067 0.000 2.863 121 V HA 0.241 4.350 4.120 -0.019 0.000 0.307 121 V C 0.033 175.930 176.094 -0.329 0.000 1.061 121 V CA -0.405 61.549 62.300 -0.576 0.000 1.024 121 V CB 1.249 32.373 31.823 -1.165 0.000 1.049 121 V HN 0.710 nan 8.190 nan 0.000 0.471 122 C N 5.144 124.201 119.300 -0.406 0.000 2.443 122 C HA 0.512 4.961 4.460 -0.019 0.000 0.369 122 C C 0.138 175.087 174.990 -0.069 0.000 1.241 122 C CA -0.823 58.024 59.018 -0.285 0.000 2.413 122 C CB 0.133 27.481 27.740 -0.654 0.000 2.451 122 C HN 0.721 nan 8.230 nan 0.000 0.595 123 L N 4.124 125.406 121.223 0.098 0.000 2.317 123 L HA 0.437 4.766 4.340 -0.019 0.000 0.281 123 L C -1.882 175.205 176.870 0.363 0.000 1.024 123 L CA -1.408 53.556 54.840 0.207 0.000 0.810 123 L CB 1.495 43.642 42.059 0.146 0.000 1.240 123 L HN 0.472 nan 8.230 nan 0.000 0.427 124 P HA 0.101 nan 4.420 nan 0.000 0.272 124 P C -1.519 175.880 177.300 0.167 0.000 1.223 124 P CA -0.369 62.819 63.100 0.147 0.000 0.784 124 P CB 0.967 32.684 31.700 0.028 0.000 0.923 125 D N 0.090 120.471 120.400 -0.031 0.000 2.440 125 D HA 0.248 4.877 4.640 -0.019 0.000 0.258 125 D C 1.431 177.485 176.300 -0.410 0.000 1.092 125 D CA -0.918 53.082 54.000 -0.000 0.000 1.016 125 D CB 0.819 41.612 40.800 -0.012 0.000 1.141 125 D HN 0.220 nan 8.370 nan 0.000 0.552 126 R N -0.612 119.601 120.500 -0.477 0.000 2.103 126 R HA -0.238 4.091 4.340 -0.019 0.000 0.242 126 R C 1.555 177.503 176.300 -0.586 0.000 1.142 126 R CA 1.654 57.200 56.100 -0.925 0.000 0.960 126 R CB -0.094 30.035 30.300 -0.285 0.000 0.858 126 R HN 0.577 nan 8.270 nan 0.000 0.439 127 E N 0.219 120.215 120.200 -0.340 0.000 2.107 127 E HA -0.047 4.291 4.350 -0.019 0.000 0.191 127 E C -0.227 176.194 176.600 -0.298 0.000 0.982 127 E CA 1.009 57.252 56.400 -0.261 0.000 0.809 127 E CB -0.112 29.485 29.700 -0.171 0.000 0.756 127 E HN 0.160 nan 8.360 nan 0.000 0.459 128 T N 1.951 116.288 114.554 -0.363 0.000 2.793 128 T HA 0.183 4.522 4.350 -0.019 0.000 0.289 128 T C 0.874 175.348 174.700 -0.377 0.000 0.956 128 T CA 0.713 62.559 62.100 -0.424 0.000 1.177 128 T CB 0.146 68.599 68.868 -0.691 0.000 0.897 128 T HN 0.310 nan 8.240 nan 0.000 0.533 129 L N 0.867 121.982 121.223 -0.178 0.000 2.614 129 L HA -0.128 4.201 4.340 -0.019 0.000 0.457 129 L C 0.593 177.320 176.870 -0.239 0.000 0.720 129 L CA 0.167 54.953 54.840 -0.090 0.000 2.903 129 L CB -1.044 40.992 42.059 -0.039 0.000 0.873 129 L HN 0.440 nan 8.230 nan 0.000 0.686 130 L N 2.841 123.868 121.223 -0.328 0.000 2.391 130 L HA 0.272 4.601 4.340 -0.019 0.000 0.249 130 L C 0.387 177.002 176.870 -0.426 0.000 1.308 130 L CA 1.265 55.857 54.840 -0.414 0.000 1.209 130 L CB -0.050 41.729 42.059 -0.465 0.000 1.401 130 L HN 0.098 nan 8.230 nan 0.000 0.416 131 Q N 1.875 121.362 119.800 -0.522 0.000 2.375 131 Q HA 0.671 5.000 4.340 -0.019 0.000 0.271 131 Q C -0.229 175.577 176.000 -0.323 0.000 1.074 131 Q CA -0.993 54.488 55.803 -0.536 0.000 0.808 131 Q CB 1.981 30.131 28.738 -0.979 0.000 1.327 131 Q HN 0.526 nan 8.270 nan 0.000 0.441 132 A N 0.782 123.480 122.820 -0.202 0.000 2.565 132 A HA 0.396 4.705 4.320 -0.019 0.000 0.237 132 A C 1.223 178.806 177.584 -0.001 0.000 1.053 132 A CA 1.295 53.273 52.037 -0.100 0.000 0.755 132 A CB -0.606 18.343 19.000 -0.086 0.000 0.980 132 A HN 1.069 nan 8.150 nan 0.000 0.506 133 G N 0.695 109.522 108.800 0.044 0.000 2.358 133 G HA2 -0.242 3.707 3.960 -0.019 0.000 0.224 133 G HA3 -0.242 3.707 3.960 -0.019 0.000 0.224 133 G C 0.168 175.182 174.900 0.189 0.000 1.073 133 G CA 0.334 45.503 45.100 0.115 0.000 0.635 133 G HN 0.849 nan 8.290 nan 0.000 0.509 134 Y N 2.670 122.936 120.300 -0.056 0.000 2.526 134 Y HA 0.477 5.019 4.550 -0.014 0.000 0.330 134 Y C 1.262 177.144 175.900 -0.031 0.000 1.156 134 Y CA -0.052 58.016 58.100 -0.053 0.000 1.419 134 Y CB 0.537 38.950 38.460 -0.078 0.000 1.250 134 Y HN 0.193 nan 8.280 nan 0.000 0.540 135 K N 2.100 122.532 120.400 0.054 0.000 2.130 135 K HA 0.637 4.946 4.320 -0.019 0.000 0.268 135 K C 0.390 176.972 176.600 -0.030 0.000 0.983 135 K CA -0.537 55.762 56.287 0.020 0.000 0.893 135 K CB 1.395 33.885 32.500 -0.018 0.000 1.066 135 K HN 0.841 nan 8.250 nan 0.000 0.450 136 G N 1.045 109.746 108.800 -0.164 0.000 2.932 136 G HA2 0.540 4.488 3.960 -0.019 0.000 0.283 136 G HA3 0.540 4.488 3.960 -0.019 0.000 0.283 136 G C -1.328 173.197 174.900 -0.625 0.000 1.336 136 G CA -0.627 44.071 45.100 -0.670 0.000 1.056 136 G HN 0.516 nan 8.290 nan 0.000 0.522 137 R N -0.655 119.453 120.500 -0.653 0.000 2.575 137 R HA 0.602 4.930 4.340 -0.019 0.000 0.293 137 R C -1.685 174.445 176.300 -0.283 0.000 0.983 137 R CA -0.424 55.500 56.100 -0.293 0.000 0.887 137 R CB 2.132 32.408 30.300 -0.040 0.000 1.184 137 R HN 0.336 nan 8.270 nan 0.000 0.445 138 V N 3.166 123.008 119.914 -0.121 0.000 2.555 138 V HA 0.549 4.658 4.120 -0.019 0.000 0.302 138 V C -0.234 175.864 176.094 0.006 0.000 1.038 138 V CA -0.619 61.696 62.300 0.025 0.000 0.887 138 V CB 1.939 33.870 31.823 0.180 0.000 0.991 138 V HN 0.993 nan 8.190 nan 0.000 0.434 139 T N 0.490 115.044 114.554 0.000 0.000 2.906 139 T HA 0.960 5.299 4.350 -0.019 0.000 0.295 139 T C -0.202 174.417 174.700 -0.135 0.000 1.061 139 T CA -0.361 61.675 62.100 -0.107 0.000 1.000 139 T CB 2.150 70.914 68.868 -0.173 0.000 1.103 139 T HN 1.415 nan 8.240 nan 0.000 0.486 140 G N -0.238 108.397 108.800 -0.275 0.000 2.338 140 G HA2 0.413 4.362 3.960 -0.019 0.000 0.295 140 G HA3 0.413 4.362 3.960 -0.019 0.000 0.295 140 G C -1.238 173.489 174.900 -0.288 0.000 1.461 140 G CA -0.848 44.105 45.100 -0.245 0.000 0.817 140 G HN 0.668 nan 8.290 nan 0.000 0.556 141 W N 1.099 122.422 121.300 0.039 0.000 3.102 141 W HA 0.364 5.013 4.660 -0.019 0.000 0.401 141 W C 1.154 177.695 176.519 0.037 0.000 1.070 141 W CA -0.162 57.197 57.345 0.023 0.000 1.921 141 W CB 0.808 30.280 29.460 0.020 0.000 1.118 141 W HN 0.828 nan 8.180 nan 0.000 0.647 142 G N 1.564 110.493 108.800 0.214 0.000 2.712 142 G HA2 -0.046 3.903 3.960 -0.019 0.000 0.258 142 G HA3 -0.046 3.903 3.960 -0.019 0.000 0.258 142 G C 0.426 175.400 174.900 0.122 0.000 1.241 142 G CA -0.428 44.767 45.100 0.160 0.000 0.923 142 G HN -0.070 nan 8.290 nan 0.000 0.548 143 N N -0.620 118.140 118.700 0.100 0.000 2.395 143 N HA -0.006 4.723 4.740 -0.019 0.000 0.246 143 N C 1.399 176.950 175.510 0.068 0.000 1.246 143 N CA -0.098 52.999 53.050 0.079 0.000 0.879 143 N CB 1.248 39.776 38.487 0.069 0.000 1.098 143 N HN 0.329 nan 8.380 nan 0.000 0.444 144 L N 0.381 121.639 121.223 0.058 0.000 2.418 144 L HA 0.074 4.403 4.340 -0.019 0.000 0.218 144 L C 0.555 177.452 176.870 0.044 0.000 1.125 144 L CA 0.997 55.866 54.840 0.048 0.000 0.835 144 L CB -0.050 42.034 42.059 0.041 0.000 0.953 144 L HN 0.352 nan 8.230 nan 0.000 0.454 145 K N -0.478 119.949 120.400 0.044 0.000 2.536 145 K HA 0.271 4.580 4.320 -0.019 0.000 0.269 145 K C -0.686 175.939 176.600 0.042 0.000 0.965 145 K CA -0.753 55.558 56.287 0.040 0.000 0.860 145 K CB 2.578 35.097 32.500 0.033 0.000 1.423 145 K HN -0.156 nan 8.250 nan 0.000 0.438 151 Q N 1.471 121.302 119.800 0.051 0.000 2.227 151 Q HA 0.565 4.894 4.340 -0.019 0.000 0.245 151 Q C -2.070 173.970 176.000 0.067 0.000 0.926 151 Q CA -1.337 54.507 55.803 0.068 0.000 0.895 151 Q CB 1.421 30.201 28.738 0.069 0.000 1.230 151 Q HN 0.443 nan 8.270 nan 0.000 0.450 152 P HA 0.097 nan 4.420 nan 0.000 0.279 152 P C -0.168 177.180 177.300 0.080 0.000 1.252 152 P CA -0.271 62.875 63.100 0.077 0.000 0.811 152 P CB 1.692 33.442 31.700 0.082 0.000 1.035 153 S N 0.475 116.203 115.700 0.047 0.000 2.425 153 S HA 0.063 4.522 4.470 -0.019 0.000 0.225 153 S C 0.870 175.480 174.600 0.018 0.000 1.024 153 S CA 0.764 58.981 58.200 0.029 0.000 0.951 153 S CB -0.434 62.775 63.200 0.014 0.000 0.796 153 S HN 0.461 nan 8.310 nan 0.000 0.498 154 V N -0.839 119.068 119.914 -0.012 0.000 3.160 154 V HA 0.672 4.781 4.120 -0.019 0.000 0.310 154 V C -0.366 175.664 176.094 -0.107 0.000 1.181 154 V CA -1.520 60.694 62.300 -0.143 0.000 1.047 154 V CB 1.099 32.627 31.823 -0.491 0.000 1.068 154 V HN 0.210 nan 8.190 nan 0.000 0.441 155 L N 2.573 123.645 121.223 -0.251 0.000 2.615 155 L HA 0.220 4.549 4.340 -0.019 0.000 0.284 155 L C 0.210 176.878 176.870 -0.337 0.000 1.237 155 L CA 1.293 55.773 54.840 -0.601 0.000 0.905 155 L CB -0.135 41.547 42.059 -0.627 0.000 1.149 155 L HN 0.845 nan 8.230 nan 0.000 0.499 156 Q N 3.849 123.456 119.800 -0.322 0.000 2.266 156 Q HA 0.593 4.922 4.340 -0.019 0.000 0.261 156 Q C -1.062 174.846 176.000 -0.153 0.000 0.985 156 Q CA -0.533 55.173 55.803 -0.161 0.000 0.873 156 Q CB 2.315 31.001 28.738 -0.087 0.000 1.306 156 Q HN 0.577 nan 8.270 nan 0.000 0.447 157 V N 1.417 121.279 119.914 -0.088 0.000 2.789 157 V HA 0.782 4.891 4.120 -0.019 0.000 0.311 157 V C -1.517 174.566 176.094 -0.018 0.000 1.073 157 V CA -0.669 61.589 62.300 -0.069 0.000 0.921 157 V CB 2.304 34.079 31.823 -0.081 0.000 1.009 157 V HN 0.532 nan 8.190 nan 0.000 0.426 158 V N 5.999 125.913 119.914 -0.001 0.000 2.891 158 V HA 0.638 4.747 4.120 -0.019 0.000 0.304 158 V C -1.330 174.780 176.094 0.028 0.000 1.171 158 V CA -0.684 61.639 62.300 0.039 0.000 0.943 158 V CB 2.635 34.503 31.823 0.074 0.000 1.037 158 V HN 0.995 nan 8.190 nan 0.000 0.427 159 N N 5.706 124.438 118.700 0.053 0.000 2.438 159 N HA 0.703 5.432 4.740 -0.019 0.000 0.282 159 N C -1.311 174.224 175.510 0.041 0.000 1.037 159 N CA -0.362 52.701 53.050 0.022 0.000 0.942 159 N CB 1.775 40.292 38.487 0.050 0.000 1.136 159 N HN 0.407 nan 8.380 nan 0.000 0.481 160 L N 2.963 124.159 121.223 -0.045 0.000 2.422 160 L HA 0.566 4.895 4.340 -0.019 0.000 0.264 160 L C -2.336 174.471 176.870 -0.104 0.000 0.984 160 L CA -2.126 52.633 54.840 -0.135 0.000 0.819 160 L CB 2.263 44.326 42.059 0.006 0.000 1.330 160 L HN 0.351 nan 8.230 nan 0.000 0.410 161 P HA 0.311 nan 4.420 nan 0.000 0.284 161 P C -0.157 177.125 177.300 -0.030 0.000 1.253 161 P CA -0.392 62.643 63.100 -0.107 0.000 0.800 161 P CB 1.202 32.797 31.700 -0.175 0.000 0.961 162 I N 2.249 122.836 120.570 0.028 0.000 2.692 162 I HA 0.062 4.221 4.170 -0.019 0.000 0.284 162 I C 0.638 176.698 176.117 -0.095 0.000 1.159 162 I CA -0.081 61.197 61.300 -0.036 0.000 1.423 162 I CB 0.628 38.559 38.000 -0.116 0.000 1.380 162 I HN 0.071 nan 8.210 nan 0.000 0.580 163 V N 5.378 125.197 119.914 -0.158 0.000 2.630 163 V HA 0.186 4.295 4.120 -0.019 0.000 0.305 163 V C -0.165 175.808 176.094 -0.203 0.000 1.046 163 V CA -0.883 61.272 62.300 -0.241 0.000 0.934 163 V CB 1.773 33.283 31.823 -0.521 0.000 1.003 163 V HN 0.650 nan 8.190 nan 0.000 0.451 164 E N 2.067 122.167 120.200 -0.167 0.000 2.452 164 E HA 0.033 4.371 4.350 -0.019 0.000 0.261 164 E C 1.093 177.628 176.600 -0.109 0.000 0.987 164 E CA 0.197 56.528 56.400 -0.114 0.000 0.926 164 E CB 0.311 29.963 29.700 -0.080 0.000 0.934 164 E HN 0.498 nan 8.360 nan 0.000 0.452 165 R N 4.170 124.635 120.500 -0.059 0.000 2.103 165 R HA -0.146 4.183 4.340 -0.019 0.000 0.242 165 R C -0.845 175.456 176.300 0.002 0.000 1.142 165 R CA 1.551 57.643 56.100 -0.014 0.000 0.960 165 R CB -0.733 29.578 30.300 0.019 0.000 0.858 165 R HN 0.455 nan 8.270 nan 0.000 0.439 166 P HA -0.103 nan 4.420 nan 0.000 0.217 166 P C 1.134 178.442 177.300 0.014 0.000 1.150 166 P CA 0.983 64.091 63.100 0.013 0.000 0.832 166 P CB 0.126 31.831 31.700 0.007 0.000 0.787 167 V N -0.840 119.055 119.914 -0.031 0.000 2.358 167 V HA -0.246 3.862 4.120 -0.019 0.000 0.246 167 V C 2.468 178.529 176.094 -0.056 0.000 1.047 167 V CA 1.802 64.073 62.300 -0.048 0.000 1.035 167 V CB -1.441 30.302 31.823 -0.134 0.000 0.658 167 V HN 0.204 nan 8.190 nan 0.000 0.452 168 c N 0.024 118.553 118.600 -0.118 0.000 2.413 168 c HA -0.169 4.390 4.570 -0.019 0.000 0.276 168 c C 2.764 177.007 174.090 0.255 0.000 1.236 168 c CA 1.022 57.341 56.329 -0.017 0.000 1.735 168 c CB -0.993 41.480 42.510 -0.060 0.000 2.031 168 c HN 0.534 nan 8.230 nan 0.000 0.474 169 K N 0.606 121.116 120.400 0.183 0.000 2.057 169 K HA -0.139 4.170 4.320 -0.019 0.000 0.207 169 K C 1.217 177.911 176.600 0.158 0.000 1.049 169 K CA 1.489 57.884 56.287 0.180 0.000 0.931 169 K CB -0.302 32.269 32.500 0.117 0.000 0.714 169 K HN 0.462 nan 8.250 nan 0.000 0.440 170 D N 0.068 120.547 120.400 0.131 0.000 2.363 170 D HA -0.055 4.574 4.640 -0.019 0.000 0.226 170 D C 1.444 177.839 176.300 0.159 0.000 1.020 170 D CA 0.673 54.746 54.000 0.121 0.000 0.892 170 D CB 0.174 41.030 40.800 0.093 0.000 0.900 170 D HN 0.185 nan 8.370 nan 0.000 0.531 171 S N -1.708 114.130 115.700 0.230 0.000 2.535 171 S HA 0.095 4.553 4.470 -0.019 0.000 0.214 171 S C 0.870 175.616 174.600 0.243 0.000 0.980 171 S CA -0.217 58.148 58.200 0.276 0.000 0.907 171 S CB 0.654 64.132 63.200 0.463 0.000 0.790 171 S HN 0.074 nan 8.310 nan 0.000 0.510 172 T N 0.100 114.785 114.554 0.217 0.000 2.843 172 T HA 0.488 4.826 4.350 -0.019 0.000 0.302 172 T C -0.278 174.481 174.700 0.098 0.000 1.232 172 T CA -0.797 61.406 62.100 0.173 0.000 1.009 172 T CB 1.602 70.609 68.868 0.232 0.000 1.254 172 T HN 0.122 nan 8.240 nan 0.000 0.504 173 R N 1.096 121.626 120.500 0.049 0.000 2.300 173 R HA 0.369 4.698 4.340 -0.019 0.000 0.199 173 R C 0.435 176.715 176.300 -0.032 0.000 0.920 173 R CA 0.012 56.117 56.100 0.010 0.000 1.046 173 R CB -0.006 30.291 30.300 -0.006 0.000 0.984 173 R HN 0.511 nan 8.270 nan 0.000 0.493 174 I N 1.608 122.142 120.570 -0.060 0.000 2.634 174 I HA 0.020 4.179 4.170 -0.019 0.000 0.284 174 I C 0.789 176.853 176.117 -0.089 0.000 1.124 174 I CA -0.275 60.931 61.300 -0.158 0.000 1.417 174 I CB 0.591 38.359 38.000 -0.387 0.000 1.396 174 I HN -0.044 nan 8.210 nan 0.000 0.571 175 R N 6.270 126.705 120.500 -0.109 0.000 2.343 175 R HA 0.234 4.563 4.340 -0.019 0.000 0.326 175 R C -0.787 175.503 176.300 -0.017 0.000 1.055 175 R CA -0.494 55.575 56.100 -0.051 0.000 0.961 175 R CB 0.212 30.471 30.300 -0.067 0.000 0.978 175 R HN 0.411 nan 8.270 nan 0.000 0.443 176 I N 4.299 124.902 120.570 0.056 0.000 2.396 176 I HA 0.157 4.315 4.170 -0.019 0.000 0.292 176 I C 1.041 177.224 176.117 0.111 0.000 0.999 176 I CA -0.126 61.255 61.300 0.134 0.000 1.310 176 I CB 1.129 39.268 38.000 0.231 0.000 1.404 176 I HN 0.716 nan 8.210 nan 0.000 0.496 177 T N 0.325 114.956 114.554 0.127 0.000 2.927 177 T HA 0.373 4.712 4.350 -0.019 0.000 0.286 177 T C 0.532 175.300 174.700 0.113 0.000 1.040 177 T CA -0.641 61.511 62.100 0.087 0.000 1.010 177 T CB 1.700 70.597 68.868 0.050 0.000 1.177 177 T HN 0.429 nan 8.240 nan 0.000 0.546 178 D N 0.418 120.860 120.400 0.069 0.000 2.371 178 D HA 0.004 4.633 4.640 -0.019 0.000 0.221 178 D C 0.981 177.314 176.300 0.055 0.000 0.986 178 D CA 0.480 54.517 54.000 0.062 0.000 0.899 178 D CB -0.116 40.688 40.800 0.006 0.000 0.902 178 D HN 0.452 nan 8.370 nan 0.000 0.530 179 N N -0.053 118.690 118.700 0.071 0.000 2.314 179 N HA 0.088 4.816 4.740 -0.019 0.000 0.200 179 N C 0.212 175.856 175.510 0.225 0.000 1.135 179 N CA 0.235 53.339 53.050 0.090 0.000 0.835 179 N CB 0.580 39.081 38.487 0.024 0.000 0.989 179 N HN 0.279 nan 8.380 nan 0.000 0.478 180 M N 0.018 119.780 119.600 0.269 0.000 2.619 180 M HA 0.492 4.961 4.480 -0.019 0.000 0.297 180 M C -1.166 175.341 176.300 0.344 0.000 1.229 180 M CA -1.058 54.410 55.300 0.280 0.000 0.860 180 M CB 2.581 35.375 32.600 0.323 0.000 1.741 180 M HN -0.058 nan 8.290 nan 0.000 0.462 181 F N -0.184 119.829 119.950 0.105 0.000 2.662 181 F HA 0.882 5.391 4.527 -0.029 0.000 0.312 181 F C -1.137 174.522 175.800 -0.235 0.000 1.113 181 F CA -1.461 56.501 58.000 -0.064 0.000 0.951 181 F CB 0.834 39.737 39.000 -0.162 0.000 1.344 181 F HN 0.868 nan 8.300 nan 0.000 0.462 182 c N 1.783 120.224 118.600 -0.265 0.000 2.667 182 c HA 1.036 5.595 4.570 -0.019 0.000 0.323 182 c C -0.603 173.346 174.090 -0.235 0.000 1.214 182 c CA -0.047 55.903 56.329 -0.631 0.000 1.721 182 c CB 0.849 42.541 42.510 -1.363 0.000 2.275 182 c HN 1.667 nan 8.230 nan 0.000 0.491 183 A N 1.313 124.062 122.820 -0.117 0.000 2.520 183 A HA 0.726 5.035 4.320 -0.019 0.000 0.298 183 A C -1.550 176.119 177.584 0.142 0.000 1.051 183 A CA -0.432 51.610 52.037 0.007 0.000 0.690 183 A CB 0.618 19.636 19.000 0.029 0.000 1.281 183 A HN 0.899 nan 8.150 nan 0.000 0.402 184 Y N 1.509 121.921 120.300 0.188 0.000 2.326 184 Y HA 0.270 4.810 4.550 -0.016 0.000 0.333 184 Y C 1.557 177.557 175.900 0.167 0.000 1.240 184 Y CA -0.161 58.035 58.100 0.160 0.000 1.365 184 Y CB 0.940 39.452 38.460 0.086 0.000 1.289 184 Y HN 0.635 nan 8.280 nan 0.000 0.548 185 K N 1.191 121.805 120.400 0.357 0.000 2.418 185 K HA 0.009 4.318 4.320 -0.019 0.000 0.195 185 K C 0.094 176.779 176.600 0.142 0.000 1.035 185 K CA 0.261 56.699 56.287 0.252 0.000 1.003 185 K CB -0.265 32.374 32.500 0.232 0.000 0.793 185 K HN 0.686 nan 8.250 nan 0.000 0.494 186 K N 1.328 121.529 120.400 -0.332 0.000 2.406 186 K HA -0.280 4.029 4.320 -0.019 0.000 0.443 186 K C 0.541 176.929 176.600 -0.352 0.000 2.139 186 K CA 1.341 57.329 56.287 -0.499 0.000 1.603 186 K CB -0.158 31.707 32.500 -1.058 0.000 0.989 186 K HN 0.388 nan 8.250 nan 0.000 0.477 187 R N -0.426 120.001 120.500 -0.123 0.000 3.041 187 R HA 0.810 5.139 4.340 -0.019 0.000 0.254 187 R C -0.346 176.091 176.300 0.228 0.000 1.244 187 R CA -0.789 55.387 56.100 0.126 0.000 1.023 187 R CB 1.486 31.820 30.300 0.058 0.000 1.332 187 R HN 0.934 nan 8.270 nan 0.000 0.463 188 G N 0.196 109.106 108.800 0.182 0.000 2.379 188 G HA2 0.300 4.249 3.960 -0.019 0.000 0.609 188 G HA3 0.300 4.249 3.960 -0.019 0.000 0.609 188 G C -2.063 172.927 174.900 0.150 0.000 1.484 188 G CA -0.163 45.034 45.100 0.162 0.000 0.921 188 G HN 0.783 nan 8.290 nan 0.000 0.658 189 D N -0.761 119.713 120.400 0.125 0.000 2.742 189 D HA 0.718 5.347 4.640 -0.019 0.000 0.262 189 D C 0.206 176.577 176.300 0.119 0.000 1.240 189 D CA 0.669 54.745 54.000 0.126 0.000 0.752 189 D CB 1.388 42.241 40.800 0.088 0.000 1.290 189 D HN 1.312 nan 8.370 nan 0.000 0.420 190 A N 0.222 123.119 122.820 0.128 0.000 2.287 190 A HA 0.711 5.020 4.320 -0.019 0.000 0.273 190 A C 0.081 177.714 177.584 0.082 0.000 1.091 190 A CA -0.163 51.941 52.037 0.112 0.000 0.817 190 A CB 0.715 19.783 19.000 0.114 0.000 1.069 190 A HN 0.672 nan 8.150 nan 0.000 0.492 191 c N -0.710 117.942 118.600 0.087 0.000 3.311 191 c HA 0.567 5.126 4.570 -0.019 0.000 0.366 191 c C -0.243 173.906 174.090 0.098 0.000 1.694 191 c CA -0.486 55.893 56.329 0.083 0.000 1.244 191 c CB 1.199 43.754 42.510 0.075 0.000 2.038 191 c HN 0.973 nan 8.230 nan 0.000 0.436 192 E N 0.135 120.392 120.200 0.094 0.000 2.529 192 E HA 0.339 4.678 4.350 -0.019 0.000 0.259 192 E C 0.974 177.644 176.600 0.116 0.000 0.966 192 E CA 1.689 58.151 56.400 0.104 0.000 0.937 192 E CB 0.438 30.189 29.700 0.085 0.000 0.923 192 E HN 1.417 nan 8.360 nan 0.000 0.468 193 G N 5.202 114.082 108.800 0.133 0.000 2.254 193 G HA2 -0.242 3.707 3.960 -0.019 0.000 0.225 193 G HA3 -0.242 3.707 3.960 -0.019 0.000 0.225 193 G C 0.710 175.715 174.900 0.174 0.000 1.003 193 G CA 0.322 45.511 45.100 0.148 0.000 0.622 193 G HN 0.588 nan 8.290 nan 0.000 0.507 194 D N 1.151 121.645 120.400 0.157 0.000 2.333 194 D HA 0.187 4.816 4.640 -0.019 0.000 0.208 194 D C 1.433 177.828 176.300 0.158 0.000 0.984 194 D CA 0.776 54.868 54.000 0.153 0.000 0.873 194 D CB 0.036 40.913 40.800 0.127 0.000 0.935 194 D HN 0.379 nan 8.370 nan 0.000 0.521 195 S N -0.489 115.312 115.700 0.168 0.000 2.561 195 S HA 0.251 4.710 4.470 -0.019 0.000 0.294 195 S C 1.595 176.256 174.600 0.101 0.000 1.294 195 S CA 0.883 59.189 58.200 0.177 0.000 1.055 195 S CB 0.824 64.188 63.200 0.274 0.000 0.819 195 S HN 0.483 nan 8.310 nan 0.000 0.503 196 G N 2.004 110.855 108.800 0.085 0.000 2.253 196 G HA2 -0.204 3.745 3.960 -0.019 0.000 0.251 196 G HA3 -0.204 3.745 3.960 -0.019 0.000 0.251 196 G C 0.459 175.450 174.900 0.151 0.000 0.998 196 G CA 0.042 45.188 45.100 0.076 0.000 0.621 196 G HN 1.155 nan 8.290 nan 0.000 0.524 197 G N 0.937 109.842 108.800 0.175 0.000 2.667 197 G HA2 0.547 4.496 3.960 -0.019 0.000 0.250 197 G HA3 0.547 4.496 3.960 -0.019 0.000 0.250 197 G C -1.891 173.152 174.900 0.238 0.000 1.212 197 G CA -0.065 45.153 45.100 0.196 0.000 0.874 197 G HN 0.401 nan 8.290 nan 0.000 0.561 198 P HA 0.317 nan 4.420 nan 0.000 0.286 198 P C -1.457 176.021 177.300 0.296 0.000 1.261 198 P CA -0.556 62.703 63.100 0.265 0.000 0.821 198 P CB 1.583 33.422 31.700 0.232 0.000 1.013 199 F N 4.642 124.691 119.950 0.165 0.000 2.375 199 F HA 0.409 4.929 4.527 -0.012 0.000 0.361 199 F C -0.642 175.230 175.800 0.119 0.000 1.117 199 F CA -0.657 57.395 58.000 0.086 0.000 1.037 199 F CB 0.807 39.775 39.000 -0.054 0.000 1.192 199 F HN 0.172 nan 8.300 nan 0.000 0.452 200 V N 4.201 124.060 119.914 -0.091 0.000 2.919 200 V HA 0.729 4.838 4.120 -0.019 0.000 0.316 200 V C -0.674 175.468 176.094 0.079 0.000 1.077 200 V CA -0.974 61.383 62.300 0.095 0.000 0.977 200 V CB 2.077 34.025 31.823 0.208 0.000 1.039 200 V HN 0.831 nan 8.190 nan 0.000 0.441 201 M N 2.313 122.036 119.600 0.205 0.000 2.501 201 M HA 0.529 4.998 4.480 -0.019 0.000 0.293 201 M C -0.936 175.310 176.300 -0.090 0.000 1.192 201 M CA -0.540 54.798 55.300 0.063 0.000 0.886 201 M CB 2.778 35.400 32.600 0.036 0.000 1.710 201 M HN 0.798 nan 8.290 nan 0.000 0.457 202 K N 1.337 121.411 120.400 -0.545 0.000 2.263 202 K HA 0.386 4.695 4.320 -0.019 0.000 0.272 202 K C 0.236 176.601 176.600 -0.392 0.000 1.033 202 K CA -0.155 55.599 56.287 -0.888 0.000 0.884 202 K CB 1.544 33.055 32.500 -1.649 0.000 1.107 202 K HN 0.759 nan 8.250 nan 0.000 0.460 203 S N 3.858 119.458 115.700 -0.167 0.000 2.159 203 S HA -0.186 4.272 4.470 -0.019 0.000 0.163 203 S C 0.847 175.371 174.600 -0.127 0.000 1.394 203 S CA 1.352 59.504 58.200 -0.080 0.000 2.434 203 S CB -0.458 62.785 63.200 0.071 0.000 0.341 203 S HN 1.034 nan 8.310 nan 0.000 0.348 204 N N 0.950 119.649 118.700 -0.001 0.000 2.231 204 N HA -0.356 4.372 4.740 -0.019 0.000 0.232 204 N C -0.317 175.190 175.510 -0.005 0.000 1.357 204 N CA 1.026 54.085 53.050 0.015 0.000 0.795 204 N CB -1.517 37.005 38.487 0.057 0.000 1.266 204 N HN 0.619 nan 8.380 nan 0.000 0.616 205 N N -1.107 117.565 118.700 -0.047 0.000 2.714 205 N HA -0.177 4.552 4.740 -0.019 0.000 0.250 205 N C -0.776 174.659 175.510 -0.125 0.000 1.117 205 N CA 1.337 54.325 53.050 -0.104 0.000 0.719 205 N CB -0.869 37.578 38.487 -0.065 0.000 1.081 205 N HN 0.656 nan 8.380 nan 0.000 0.557 206 R N -0.985 119.454 120.500 -0.101 0.000 2.668 206 R HA 0.382 4.710 4.340 -0.019 0.000 0.279 206 R C -0.245 175.897 176.300 -0.264 0.000 0.976 206 R CA -0.582 55.431 56.100 -0.144 0.000 0.978 206 R CB 0.779 30.955 30.300 -0.207 0.000 1.133 206 R HN 0.038 nan 8.270 nan 0.000 0.484 207 W N 1.683 122.834 121.300 -0.248 0.000 2.316 207 W HA 0.264 4.911 4.660 -0.021 0.000 0.311 207 W C -0.463 175.720 176.519 -0.560 0.000 1.217 207 W CA 0.127 57.301 57.345 -0.286 0.000 1.199 207 W CB 0.494 29.777 29.460 -0.294 0.000 1.202 207 W HN 0.391 nan 8.180 nan 0.000 0.528 208 Y N 1.235 121.531 120.300 -0.006 0.000 2.409 208 Y HA 0.218 4.758 4.550 -0.018 0.000 0.343 208 Y C 0.115 176.002 175.900 -0.021 0.000 0.973 208 Y CA -1.345 56.724 58.100 -0.051 0.000 1.064 208 Y CB 1.849 40.291 38.460 -0.031 0.000 1.207 208 Y HN 0.300 nan 8.280 nan 0.000 0.452 209 Q N 3.507 123.369 119.800 0.103 0.000 2.377 209 Q HA 0.213 4.541 4.340 -0.019 0.000 0.249 209 Q C 0.006 176.146 176.000 0.233 0.000 1.005 209 Q CA -0.384 55.498 55.803 0.132 0.000 0.912 209 Q CB 0.630 29.410 28.738 0.070 0.000 1.223 209 Q HN 0.760 nan 8.270 nan 0.000 0.459 210 M N 1.894 121.673 119.600 0.299 0.000 2.501 210 M HA 0.281 4.750 4.480 -0.019 0.000 0.261 210 M C 0.723 177.235 176.300 0.353 0.000 1.129 210 M CA 0.495 55.944 55.300 0.250 0.000 1.126 210 M CB 0.137 32.829 32.600 0.153 0.000 1.359 210 M HN 0.558 nan 8.290 nan 0.000 0.471 211 G N 0.260 109.349 108.800 0.483 0.000 2.725 211 G HA2 0.738 4.687 3.960 -0.019 0.000 0.288 211 G HA3 0.738 4.687 3.960 -0.019 0.000 0.288 211 G C -1.503 173.629 174.900 0.386 0.000 1.399 211 G CA -0.593 44.773 45.100 0.444 0.000 0.859 211 G HN 0.123 nan 8.290 nan 0.000 0.479 212 I N 0.519 121.281 120.570 0.320 0.000 2.498 212 I HA 0.259 4.417 4.170 -0.019 0.000 0.290 212 I C -0.037 176.241 176.117 0.269 0.000 1.032 212 I CA -1.057 60.417 61.300 0.290 0.000 1.073 212 I CB 2.410 40.538 38.000 0.214 0.000 1.251 212 I HN 0.143 nan 8.210 nan 0.000 0.426 213 V N 5.141 125.221 119.914 0.277 0.000 2.475 213 V HA -0.050 4.059 4.120 -0.019 0.000 0.292 213 V C 0.908 177.032 176.094 0.050 0.000 1.003 213 V CA 0.783 63.115 62.300 0.054 0.000 1.120 213 V CB 0.659 32.566 31.823 0.139 0.000 0.937 213 V HN 0.975 nan 8.190 nan 0.000 0.476 214 S N 5.343 120.985 115.700 -0.097 0.000 2.877 214 S HA 0.317 4.776 4.470 -0.019 0.000 0.230 214 S C 0.045 174.776 174.600 0.218 0.000 0.999 214 S CA 0.035 58.339 58.200 0.174 0.000 0.866 214 S CB 0.489 63.797 63.200 0.180 0.000 0.819 214 S HN 0.878 nan 8.310 nan 0.000 0.607 215 W N -0.350 120.889 121.300 -0.102 0.000 3.005 215 W HA 0.630 5.273 4.660 -0.030 0.000 0.343 215 W C -0.757 175.755 176.519 -0.011 0.000 1.243 215 W CA -0.664 56.624 57.345 -0.094 0.000 1.186 215 W CB 0.395 29.769 29.460 -0.144 0.000 1.453 215 W HN 0.477 nan 8.180 nan 0.000 0.575 216 G N 0.559 109.554 108.800 0.326 0.000 2.616 216 G HA2 0.450 4.399 3.960 -0.019 0.000 0.294 216 G HA3 0.450 4.399 3.960 -0.019 0.000 0.294 216 G C -1.722 173.357 174.900 0.298 0.000 1.489 216 G CA -0.846 44.386 45.100 0.221 0.000 0.836 216 G HN 0.481 nan 8.290 nan 0.000 0.527 220 c N 0.637 119.267 118.600 0.050 0.000 2.955 220 c HA 0.788 5.347 4.570 -0.019 0.000 0.229 220 c C 0.336 174.449 174.090 0.037 0.000 1.842 220 c CA -0.460 55.899 56.329 0.049 0.000 1.539 220 c CB -1.567 40.975 42.510 0.053 0.000 2.869 220 c HN 0.565 nan 8.230 nan 0.000 0.503 221 R N 0.451 120.945 120.500 -0.010 0.000 2.858 221 R HA 0.150 4.479 4.340 -0.019 0.000 0.252 221 R C -1.959 174.306 176.300 -0.058 0.000 1.063 221 R CA -0.635 55.454 56.100 -0.018 0.000 0.955 221 R CB 0.843 31.142 30.300 -0.003 0.000 1.259 221 R HN 0.251 nan 8.270 nan 0.000 0.477 222 D N 0.677 121.052 120.400 -0.042 0.000 2.455 222 D HA 0.177 4.805 4.640 -0.019 0.000 0.241 222 D C 1.375 177.624 176.300 -0.084 0.000 1.138 222 D CA 2.024 55.989 54.000 -0.059 0.000 0.877 222 D CB 1.164 41.951 40.800 -0.021 0.000 1.187 222 D HN 0.791 nan 8.370 nan 0.000 0.451 223 G N 1.560 110.271 108.800 -0.147 0.000 2.234 223 G HA2 -0.249 3.700 3.960 -0.019 0.000 0.260 223 G HA3 -0.249 3.700 3.960 -0.019 0.000 0.260 223 G C 0.466 175.230 174.900 -0.226 0.000 0.987 223 G CA 0.259 45.284 45.100 -0.126 0.000 0.625 223 G HN 0.426 nan 8.290 nan 0.000 0.532 224 K N -0.436 119.775 120.400 -0.315 0.000 2.185 224 K HA 0.790 5.099 4.320 -0.019 0.000 0.240 224 K C -0.719 175.531 176.600 -0.583 0.000 0.983 224 K CA -0.581 55.567 56.287 -0.232 0.000 0.873 224 K CB 1.407 33.885 32.500 -0.038 0.000 1.118 224 K HN 0.228 nan 8.250 nan 0.000 0.441 225 Y N -1.652 118.675 120.300 0.044 0.000 2.609 225 Y HA 0.457 4.997 4.550 -0.016 0.000 0.342 225 Y C 0.682 176.480 175.900 -0.169 0.000 1.058 225 Y CA -1.081 56.963 58.100 -0.094 0.000 1.055 225 Y CB 1.906 40.216 38.460 -0.251 0.000 1.292 225 Y HN 0.671 nan 8.280 nan 0.000 0.476 226 G N 0.686 109.451 108.800 -0.057 0.000 2.377 226 G HA2 0.532 4.481 3.960 -0.019 0.000 0.299 226 G HA3 0.532 4.481 3.960 -0.019 0.000 0.299 226 G C -1.636 172.881 174.900 -0.638 0.000 1.150 226 G CA -0.224 44.733 45.100 -0.238 0.000 0.847 226 G HN 0.287 nan 8.290 nan 0.000 0.501 227 F N 0.351 119.715 119.950 -0.977 0.000 2.450 227 F HA 0.585 5.097 4.527 -0.026 0.000 0.332 227 F C -0.482 174.587 175.800 -1.217 0.000 1.093 227 F CA -0.454 56.896 58.000 -1.083 0.000 1.003 227 F CB 2.099 40.074 39.000 -1.709 0.000 1.151 227 F HN 0.323 nan 8.300 nan 0.000 0.474 228 Y N -0.194 119.695 120.300 -0.685 0.000 2.477 228 Y HA 0.411 4.947 4.550 -0.023 0.000 0.347 228 Y C 0.128 175.755 175.900 -0.455 0.000 0.981 228 Y CA -1.455 56.245 58.100 -0.666 0.000 1.033 228 Y CB 1.599 39.318 38.460 -1.234 0.000 1.245 228 Y HN 0.405 nan 8.280 nan 0.000 0.455 229 T N 2.567 117.124 114.554 0.004 0.000 2.888 229 T HA -0.039 4.299 4.350 -0.019 0.000 0.301 229 T C -0.206 174.647 174.700 0.254 0.000 1.001 229 T CA -0.043 62.140 62.100 0.139 0.000 1.147 229 T CB -0.146 68.820 68.868 0.165 0.000 0.931 229 T HN 0.466 nan 8.240 nan 0.000 0.541 230 H N 4.464 123.675 119.070 0.235 0.000 3.067 230 H HA 0.171 4.736 4.556 0.015 0.000 0.265 230 H C 1.021 176.500 175.328 0.253 0.000 1.234 230 H CA -0.582 55.679 56.048 0.355 0.000 1.452 230 H CB -0.099 29.844 29.762 0.301 0.000 1.527 230 H HN 0.390 nan 8.280 nan 0.000 0.486 231 V N 5.963 126.144 119.914 0.445 0.000 2.287 231 V HA -0.305 3.804 4.120 -0.019 0.000 0.248 231 V C 2.235 178.536 176.094 0.345 0.000 1.053 231 V CA 1.996 64.507 62.300 0.352 0.000 1.027 231 V CB -0.933 31.071 31.823 0.302 0.000 0.646 231 V HN 0.608 nan 8.190 nan 0.000 0.447 232 F N 1.336 121.491 119.950 0.341 0.000 2.126 232 F HA -0.169 4.350 4.527 -0.014 0.000 0.299 232 F C 2.577 178.479 175.800 0.169 0.000 1.096 232 F CA 1.628 59.773 58.000 0.240 0.000 1.255 232 F CB -0.349 38.788 39.000 0.227 0.000 0.997 232 F HN -0.034 nan 8.300 nan 0.000 0.479 233 R N 0.355 120.812 120.500 -0.071 0.000 2.200 233 R HA -0.076 4.253 4.340 -0.019 0.000 0.234 233 R C 1.639 177.826 176.300 -0.190 0.000 1.127 233 R CA 1.202 57.123 56.100 -0.299 0.000 0.989 233 R CB -0.699 29.386 30.300 -0.358 0.000 0.869 233 R HN 0.392 nan 8.270 nan 0.000 0.459 234 L N -0.167 121.030 121.223 -0.042 0.000 2.857 234 L HA 0.192 4.521 4.340 -0.019 0.000 0.249 234 L C 1.940 178.899 176.870 0.148 0.000 1.172 234 L CA -0.120 54.776 54.840 0.094 0.000 0.980 234 L CB 0.168 42.322 42.059 0.158 0.000 1.299 234 L HN -0.054 nan 8.230 nan 0.000 0.535 235 K N 1.052 121.429 120.400 -0.037 0.000 2.147 235 K HA -0.142 4.166 4.320 -0.019 0.000 0.205 235 K C 1.833 178.420 176.600 -0.021 0.000 1.049 235 K CA 1.195 57.471 56.287 -0.017 0.000 0.936 235 K CB 0.230 32.676 32.500 -0.090 0.000 0.722 235 K HN 0.232 nan 8.250 nan 0.000 0.446 236 K N -0.573 119.800 120.400 -0.044 0.000 2.097 236 K HA -0.202 4.107 4.320 -0.019 0.000 0.206 236 K C 1.778 178.391 176.600 0.021 0.000 1.049 236 K CA 1.653 57.926 56.287 -0.023 0.000 0.933 236 K CB -0.242 32.247 32.500 -0.018 0.000 0.717 236 K HN 0.315 nan 8.250 nan 0.000 0.442 237 W N 1.793 123.070 121.300 -0.039 0.000 2.381 237 W HA -0.107 4.542 4.660 -0.017 0.000 0.301 237 W C 1.505 177.984 176.519 -0.067 0.000 1.205 237 W CA 1.122 58.443 57.345 -0.040 0.000 1.285 237 W CB -0.238 29.242 29.460 0.033 0.000 1.133 237 W HN -0.098 nan 8.180 nan 0.000 0.521 238 I N 0.734 121.236 120.570 -0.113 0.000 2.127 238 I HA -0.396 3.763 4.170 -0.019 0.000 0.241 238 I C 2.669 178.501 176.117 -0.475 0.000 1.075 238 I CA 1.497 62.574 61.300 -0.371 0.000 1.334 238 I CB -0.790 37.179 38.000 -0.052 0.000 1.040 238 I HN 0.060 nan 8.210 nan 0.000 0.405 239 Q N 0.677 120.303 119.800 -0.290 0.000 2.084 239 Q HA -0.257 4.072 4.340 -0.019 0.000 0.202 239 Q C 2.114 177.916 176.000 -0.331 0.000 0.978 239 Q CA 1.523 57.162 55.803 -0.273 0.000 0.844 239 Q CB -0.469 28.176 28.738 -0.155 0.000 0.898 239 Q HN 0.517 nan 8.270 nan 0.000 0.426 240 K N 0.555 120.752 120.400 -0.338 0.000 2.009 240 K HA -0.131 4.178 4.320 -0.019 0.000 0.210 240 K C 2.100 178.435 176.600 -0.441 0.000 1.049 240 K CA 1.449 57.536 56.287 -0.333 0.000 0.929 240 K CB 0.007 32.343 32.500 -0.274 0.000 0.714 240 K HN -0.004 nan 8.250 nan 0.000 0.440 241 V N 1.730 121.266 119.914 -0.630 0.000 2.287 241 V HA -0.275 3.834 4.120 -0.019 0.000 0.248 241 V C 2.345 178.107 176.094 -0.553 0.000 1.053 241 V CA 1.938 63.875 62.300 -0.605 0.000 1.027 241 V CB -0.362 30.876 31.823 -0.976 0.000 0.646 241 V HN 0.351 nan 8.190 nan 0.000 0.447 242 I N -0.087 120.031 120.570 -0.753 0.000 2.252 242 I HA -0.187 3.972 4.170 -0.019 0.000 0.245 242 I C 2.251 178.165 176.117 -0.339 0.000 1.102 242 I CA 1.405 62.241 61.300 -0.773 0.000 1.385 242 I CB -0.496 36.961 38.000 -0.904 0.000 1.064 242 I HN 0.312 nan 8.210 nan 0.000 0.414 243 D N 0.410 120.623 120.400 -0.313 0.000 2.117 243 D HA -0.240 4.389 4.640 -0.019 0.000 0.197 243 D C 2.063 178.233 176.300 -0.217 0.000 0.987 243 D CA 1.235 55.109 54.000 -0.211 0.000 0.829 243 D CB -0.221 40.461 40.800 -0.196 0.000 0.961 243 D HN 0.432 nan 8.370 nan 0.000 0.460 244 Q N -0.828 118.764 119.800 -0.348 0.000 2.083 244 Q HA -0.087 4.242 4.340 -0.019 0.000 0.198 244 Q C 1.222 176.906 176.000 -0.528 0.000 0.969 244 Q CA 1.099 56.586 55.803 -0.527 0.000 0.838 244 Q CB -0.002 28.231 28.738 -0.842 0.000 0.900 244 Q HN 0.208 nan 8.270 nan 0.000 0.436 245 F N -0.248 119.682 119.950 -0.034 0.000 2.721 245 F HA 0.376 4.890 4.527 -0.022 0.000 0.301 245 F C 1.154 177.116 175.800 0.270 0.000 1.096 245 F CA 0.104 58.177 58.000 0.122 0.000 1.308 245 F CB 0.271 39.361 39.000 0.150 0.000 1.086 245 F HN 0.055 nan 8.300 nan 0.000 0.587 246 G N 0.000 109.027 108.800 0.378 0.000 5.446 246 G HA2 0.000 3.949 3.960 -0.019 0.000 0.244 246 G HA3 0.000 3.949 3.960 -0.019 0.000 0.244 246 G CA 0.000 45.369 45.100 0.448 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925