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 1zlr_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGTASVRG EWPWQVTLHT TRHLcGGSII GNQXXWILTA AHcVESPKIL DATA SEQUENCE RVYSGILNQA EIAEDSFFGV QEIIIHDQYK MAESGYDIAL LKLETTVNYA DATA SEQUENCE DSQRXPISLP SKGDRNVYTD cWVTGWGYRK LRDKXIQNTL QKAKIPLVTN DATA SEQUENCE EEcQKRYGHK ITHKMIcAYR EGKDAcKGDS GGSXXcVWHX XXXLVGITSW DATA SEQUENCE GEGcAQRERP GVYTNVVEYV DWILEKTQA 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 0.000 176.144 176.117 0.046 0.000 1.063 16 I CA 0.000 61.319 61.300 0.032 0.000 1.566 16 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 17 V N 4.131 124.075 119.914 0.050 0.000 2.567 17 V HA 0.652 4.772 4.120 0.000 0.000 0.289 17 V C 1.277 177.387 176.094 0.026 0.000 1.049 17 V CA 0.629 62.955 62.300 0.044 0.000 0.969 17 V CB 1.382 33.233 31.823 0.047 0.000 0.995 17 V HN 1.132 nan 8.190 nan 0.000 0.471 18 G N 3.358 112.167 108.800 0.014 0.000 2.225 18 G HA2 -0.153 3.807 3.960 0.000 0.000 0.267 18 G HA3 -0.153 3.807 3.960 0.000 0.000 0.267 18 G C 0.457 175.361 174.900 0.006 0.000 1.024 18 G CA 0.309 45.406 45.100 -0.005 0.000 0.784 18 G HN 1.324 nan 8.290 nan 0.000 0.507 19 G N -1.414 107.402 108.800 0.027 0.000 2.795 19 G HA2 0.951 4.911 3.960 0.000 0.000 0.267 19 G HA3 0.951 4.911 3.960 0.000 0.000 0.267 19 G C 0.120 175.056 174.900 0.060 0.000 1.362 19 G CA 0.613 45.745 45.100 0.053 0.000 1.048 19 G HN 1.375 nan 8.290 nan 0.000 0.547 20 T N -3.674 110.935 114.554 0.091 0.000 2.865 20 T HA 0.693 5.043 4.350 0.000 0.000 0.294 20 T C -0.035 174.704 174.700 0.065 0.000 1.119 20 T CA -0.069 62.079 62.100 0.080 0.000 1.007 20 T CB 1.395 70.327 68.868 0.107 0.000 1.225 20 T HN 1.305 nan 8.240 nan 0.000 0.515 21 A N 1.420 124.267 122.820 0.046 0.000 2.488 21 A HA 0.547 4.867 4.320 0.000 0.000 0.249 21 A C 0.775 178.383 177.584 0.041 0.000 1.083 21 A CA -0.253 51.800 52.037 0.027 0.000 0.768 21 A CB -0.354 18.660 19.000 0.023 0.000 1.017 21 A HN 1.034 nan 8.150 nan 0.000 0.496 22 S N 1.419 117.137 115.700 0.031 0.000 2.632 22 S HA 0.457 4.927 4.470 0.000 0.000 0.267 22 S C 0.047 174.640 174.600 -0.011 0.000 1.276 22 S CA -0.516 57.724 58.200 0.068 0.000 0.998 22 S CB 0.511 63.802 63.200 0.151 0.000 0.953 22 S HN 0.743 nan 8.310 nan 0.000 0.547 23 V N 3.883 123.742 119.914 -0.090 0.000 2.539 23 V HA 0.415 4.535 4.120 0.000 0.000 0.292 23 V C 0.810 176.821 176.094 -0.138 0.000 1.045 23 V CA -0.754 61.476 62.300 -0.117 0.000 0.945 23 V CB 1.181 32.904 31.823 -0.166 0.000 0.993 23 V HN 0.911 nan 8.190 nan 0.000 0.464 24 R N 2.553 123.002 120.500 -0.085 0.000 2.583 24 R HA 0.217 4.557 4.340 0.000 0.000 0.274 24 R C 1.340 177.562 176.300 -0.130 0.000 0.998 24 R CA 1.288 57.346 56.100 -0.070 0.000 1.081 24 R CB -0.075 30.205 30.300 -0.034 0.000 0.940 24 R HN 1.177 nan 8.270 nan 0.000 0.413 25 G N 2.783 111.502 108.800 -0.135 0.000 2.196 25 G HA2 -0.391 3.569 3.960 0.000 0.000 0.268 25 G HA3 -0.391 3.569 3.960 0.000 0.000 0.268 25 G C 0.636 175.323 174.900 -0.356 0.000 0.975 25 G CA 0.782 45.769 45.100 -0.188 0.000 0.648 25 G HN 0.819 nan 8.290 nan 0.000 0.538 26 E N -0.937 118.966 120.200 -0.496 0.000 2.208 26 E HA 0.009 4.359 4.350 0.000 0.000 0.193 26 E C 0.812 176.570 176.600 -1.403 0.000 0.988 26 E CA 0.637 56.493 56.400 -0.906 0.000 0.828 26 E CB -0.035 29.067 29.700 -0.998 0.000 0.763 26 E HN 0.727 nan 8.360 nan 0.000 0.478 27 W N 0.784 121.635 121.300 -0.748 0.000 1.759 27 W HA 0.324 4.984 4.660 0.000 0.000 0.291 27 W C -1.938 173.924 176.519 -1.094 0.000 0.855 27 W CA -1.611 54.969 57.345 -1.275 0.000 2.167 27 W CB 1.179 30.060 29.460 -0.966 0.000 2.351 27 W HN 0.028 nan 8.180 nan 0.000 0.423 28 P HA -0.220 nan 4.420 nan 0.000 0.222 28 P C 0.787 178.031 177.300 -0.092 0.000 1.142 28 P CA 1.734 64.667 63.100 -0.279 0.000 0.788 28 P CB 0.005 31.608 31.700 -0.162 0.000 0.767 29 W N -0.327 120.993 121.300 0.033 0.000 3.077 29 W HA 0.362 5.022 4.660 0.000 0.000 0.266 29 W C 0.733 177.308 176.519 0.093 0.000 1.300 29 W CA -0.503 56.867 57.345 0.042 0.000 1.586 29 W CB -1.329 28.137 29.460 0.009 0.000 1.103 29 W HN -0.141 nan 8.180 nan 0.000 0.652 30 Q N 2.938 122.718 119.800 -0.034 0.000 2.296 30 Q HA 0.357 4.697 4.340 0.000 0.000 0.262 30 Q C -0.262 175.893 176.000 0.258 0.000 0.981 30 Q CA -0.295 55.574 55.803 0.109 0.000 0.905 30 Q CB 1.162 29.863 28.738 -0.063 0.000 1.186 30 Q HN 0.224 nan 8.270 nan 0.000 0.399 31 V N 0.757 120.872 119.914 0.335 0.000 2.960 31 V HA 0.772 4.892 4.120 0.000 0.000 0.315 31 V C -0.414 175.953 176.094 0.455 0.000 1.087 31 V CA -0.689 61.828 62.300 0.361 0.000 0.982 31 V CB 1.899 33.882 31.823 0.266 0.000 1.039 31 V HN 0.773 nan 8.190 nan 0.000 0.437 32 T N 3.454 118.201 114.554 0.322 0.000 2.772 32 T HA 0.574 4.924 4.350 0.000 0.000 0.288 32 T C -0.885 173.990 174.700 0.292 0.000 0.994 32 T CA -0.366 61.881 62.100 0.245 0.000 0.951 32 T CB 0.637 69.314 68.868 -0.317 0.000 0.933 32 T HN 0.948 nan 8.240 nan 0.000 0.447 33 L N 7.044 128.399 121.223 0.219 0.000 2.265 33 L HA 0.494 4.834 4.340 0.000 0.000 0.288 33 L C -0.328 176.627 176.870 0.142 0.000 1.058 33 L CA -0.035 54.892 54.840 0.145 0.000 0.809 33 L CB 0.254 42.341 42.059 0.047 0.000 1.179 33 L HN 0.750 nan 8.230 nan 0.000 0.429 34 H N 2.375 121.445 119.070 -0.001 0.000 2.616 34 H HA 0.442 4.998 4.556 0.000 0.000 0.353 34 H C -0.735 174.563 175.328 -0.051 0.000 1.170 34 H CA -0.871 55.159 56.048 -0.030 0.000 1.212 34 H CB 2.135 31.933 29.762 0.060 0.000 1.653 34 H HN 0.575 nan 8.280 nan 0.000 0.537 35 T N 0.569 115.146 114.554 0.038 0.000 2.887 35 T HA 0.173 4.523 4.350 0.000 0.000 0.288 35 T C -0.267 174.432 174.700 -0.001 0.000 1.021 35 T CA -0.841 61.259 62.100 -0.000 0.000 1.000 35 T CB 0.805 69.657 68.868 -0.027 0.000 1.034 35 T HN 0.698 nan 8.240 nan 0.000 0.467 36 T N 3.277 117.821 114.554 -0.017 0.000 3.151 36 T HA 0.537 4.887 4.350 0.000 0.000 0.332 36 T C 0.091 174.781 174.700 -0.017 0.000 1.245 36 T CA -0.732 61.354 62.100 -0.023 0.000 1.019 36 T CB -0.798 68.042 68.868 -0.048 0.000 1.109 36 T HN 1.121 nan 8.240 nan 0.000 0.621 37 R N -0.493 119.943 120.500 -0.105 0.000 3.415 37 R HA -0.193 4.147 4.340 0.000 0.000 0.423 37 R C -1.057 174.891 176.300 -0.585 0.000 0.781 37 R CA -0.489 55.453 56.100 -0.263 0.000 1.292 37 R CB -1.579 28.645 30.300 -0.125 0.000 2.124 37 R HN 0.770 nan 8.270 nan 0.000 0.482 38 H N 1.506 120.087 119.070 -0.815 0.000 2.848 38 H HA 0.291 4.847 4.556 0.000 0.000 0.341 38 H C 0.662 175.838 175.328 -0.253 0.000 1.060 38 H CA 0.615 56.233 56.048 -0.716 0.000 1.444 38 H CB 1.056 30.569 29.762 -0.416 0.000 1.446 38 H HN 0.502 nan 8.280 nan 0.000 0.583 39 L N 3.676 124.467 121.223 -0.720 0.000 2.515 39 L HA 0.372 4.712 4.340 0.000 0.000 0.202 39 L C -0.366 176.220 176.870 -0.474 0.000 1.056 39 L CA 0.752 55.344 54.840 -0.414 0.000 0.847 39 L CB 0.437 42.367 42.059 -0.215 0.000 1.131 39 L HN 0.692 nan 8.230 nan 0.000 0.484 40 c N -1.462 116.762 118.600 -0.626 0.000 3.321 40 c HA 0.742 5.312 4.570 0.000 0.000 0.329 40 c C 0.335 174.432 174.090 0.012 0.000 1.394 40 c CA -0.667 55.526 56.329 -0.226 0.000 1.291 40 c CB 1.062 43.499 42.510 -0.121 0.000 1.606 40 c HN 0.540 nan 8.230 nan 0.000 0.463 41 G N -0.164 108.768 108.800 0.219 0.000 2.488 41 G HA2 0.756 4.716 3.960 0.000 0.000 0.318 41 G HA3 0.756 4.716 3.960 0.000 0.000 0.318 41 G C -0.331 174.689 174.900 0.201 0.000 1.188 41 G CA 0.274 45.572 45.100 0.329 0.000 0.944 41 G HN 1.404 nan 8.290 nan 0.000 0.495 42 G N -1.488 107.450 108.800 0.230 0.000 2.623 42 G HA2 0.536 4.496 3.960 0.000 0.000 0.290 42 G HA3 0.536 4.496 3.960 0.000 0.000 0.290 42 G C -1.317 173.718 174.900 0.225 0.000 1.437 42 G CA -0.347 44.864 45.100 0.186 0.000 0.798 42 G HN 0.807 nan 8.290 nan 0.000 0.488 43 S N -0.375 115.452 115.700 0.212 0.000 2.532 43 S HA 0.518 4.988 4.470 0.000 0.000 0.299 43 S C -0.132 174.601 174.600 0.221 0.000 1.105 43 S CA -0.428 57.929 58.200 0.263 0.000 1.018 43 S CB 1.393 64.733 63.200 0.234 0.000 1.021 43 S HN 0.535 nan 8.310 nan 0.000 0.483 44 I N 3.845 124.563 120.570 0.247 0.000 2.517 44 I HA 0.169 4.339 4.170 0.000 0.000 0.285 44 I C 1.044 177.262 176.117 0.170 0.000 1.106 44 I CA 0.237 61.657 61.300 0.199 0.000 1.402 44 I CB 0.403 38.523 38.000 0.199 0.000 1.399 44 I HN 0.728 nan 8.210 nan 0.000 0.535 45 I N 2.346 123.022 120.570 0.177 0.000 4.327 45 I HA 0.573 4.743 4.170 0.000 0.000 0.331 45 I C 0.590 176.814 176.117 0.178 0.000 1.348 45 I CA -0.188 61.190 61.300 0.131 0.000 1.152 45 I CB 0.641 38.705 38.000 0.106 0.000 1.151 45 I HN 0.525 nan 8.210 nan 0.000 0.410 46 G N 1.616 110.584 108.800 0.280 0.000 2.673 46 G HA2 0.186 4.146 3.960 0.000 0.000 0.292 46 G HA3 0.186 4.146 3.960 0.000 0.000 0.292 46 G C -0.160 174.931 174.900 0.317 0.000 1.450 46 G CA -0.164 45.147 45.100 0.351 0.000 0.837 46 G HN 0.212 nan 8.290 nan 0.000 0.505 47 N N -0.618 118.221 118.700 0.232 0.000 2.417 47 N HA -0.124 4.616 4.740 0.000 0.000 0.187 47 N C 0.738 176.149 175.510 -0.165 0.000 1.027 47 N CA 1.752 54.762 53.050 -0.065 0.000 0.891 47 N CB 0.337 38.702 38.487 -0.204 0.000 0.956 47 N HN 0.613 nan 8.380 nan 0.000 0.442 52 I N 3.887 124.619 120.570 0.272 0.000 2.433 52 I HA 0.419 4.589 4.170 0.000 0.000 0.292 52 I C -0.657 175.590 176.117 0.218 0.000 1.001 52 I CA -1.088 60.331 61.300 0.198 0.000 1.119 52 I CB 1.412 39.492 38.000 0.133 0.000 1.289 52 I HN 0.334 nan 8.210 nan 0.000 0.438 53 L N 6.001 127.334 121.223 0.184 0.000 2.295 53 L HA 0.692 5.032 4.340 0.000 0.000 0.285 53 L C 0.032 176.973 176.870 0.119 0.000 1.035 53 L CA 0.591 55.526 54.840 0.159 0.000 0.806 53 L CB 1.550 43.693 42.059 0.140 0.000 1.214 53 L HN 0.813 nan 8.230 nan 0.000 0.426 54 T N 2.969 117.571 114.554 0.080 0.000 2.647 54 T HA 0.830 5.180 4.350 0.000 0.000 0.295 54 T C -1.316 173.353 174.700 -0.051 0.000 1.126 54 T CA -0.032 62.085 62.100 0.028 0.000 1.040 54 T CB 1.053 69.936 68.868 0.025 0.000 1.472 54 T HN 0.827 nan 8.240 nan 0.000 0.500 55 A N 0.418 123.162 122.820 -0.127 0.000 2.310 55 A HA 0.750 5.070 4.320 0.000 0.000 0.299 55 A C 1.396 178.785 177.584 -0.325 0.000 1.147 55 A CA 0.198 52.097 52.037 -0.230 0.000 0.818 55 A CB 0.448 19.267 19.000 -0.302 0.000 1.096 55 A HN 1.207 nan 8.150 nan 0.000 0.495 56 A N 1.036 123.608 122.820 -0.412 0.000 1.969 56 A HA -0.114 4.206 4.320 0.000 0.000 0.218 56 A C 1.737 179.003 177.584 -0.530 0.000 1.169 56 A CA 1.626 53.319 52.037 -0.573 0.000 0.635 56 A CB -0.941 17.431 19.000 -1.047 0.000 0.810 56 A HN 1.074 nan 8.150 nan 0.000 0.445 57 H N -1.943 116.893 119.070 -0.390 0.000 2.561 57 H HA -0.018 4.538 4.556 0.000 0.000 0.278 57 H C 0.426 175.730 175.328 -0.040 0.000 1.014 57 H CA 0.976 56.975 56.048 -0.082 0.000 1.211 57 H CB -0.820 28.977 29.762 0.059 0.000 1.365 57 H HN 0.318 nan 8.280 nan 0.000 0.594 58 c N 3.073 121.426 118.600 -0.412 0.000 3.837 58 c HA 0.245 4.815 4.570 0.000 0.000 0.585 58 c C 0.100 174.135 174.090 -0.092 0.000 1.112 58 c CA 0.041 56.219 56.329 -0.252 0.000 1.153 58 c CB -2.537 39.816 42.510 -0.262 0.000 1.405 58 c HN 0.518 nan 8.230 nan 0.000 0.646 59 V N 1.371 121.299 119.914 0.024 0.000 2.793 59 V HA -0.073 4.048 4.120 0.000 0.000 0.393 59 V C 0.483 176.591 176.094 0.023 0.000 0.742 59 V CA -0.269 62.041 62.300 0.018 0.000 1.909 59 V CB -1.004 30.827 31.823 0.012 0.000 2.412 59 V HN 0.684 nan 8.190 nan 0.000 0.477 60 E N 1.329 121.541 120.200 0.021 0.000 2.371 60 E HA 0.163 4.513 4.350 0.000 0.000 0.194 60 E C 0.838 177.451 176.600 0.022 0.000 1.012 60 E CA 0.961 57.374 56.400 0.022 0.000 0.860 60 E CB 0.820 30.532 29.700 0.019 0.000 0.811 60 E HN 0.616 nan 8.360 nan 0.000 0.502 61 S N 0.004 115.715 115.700 0.019 0.000 2.536 61 S HA 0.218 4.688 4.470 0.000 0.000 0.271 61 S C -2.340 172.270 174.600 0.017 0.000 1.134 61 S CA -1.469 56.742 58.200 0.018 0.000 0.897 61 S CB 1.651 64.860 63.200 0.015 0.000 1.094 61 S HN -0.209 nan 8.310 nan 0.000 0.473 62 P HA 0.028 nan 4.420 nan 0.000 0.234 62 P C 0.623 177.934 177.300 0.019 0.000 1.167 62 P CA 0.493 63.605 63.100 0.020 0.000 0.763 62 P CB 0.066 31.780 31.700 0.022 0.000 0.835 63 K N 0.469 120.879 120.400 0.017 0.000 2.209 63 K HA -0.050 4.270 4.320 0.000 0.000 0.204 63 K C 2.052 178.656 176.600 0.007 0.000 1.048 63 K CA 1.203 57.501 56.287 0.018 0.000 0.940 63 K CB -0.418 32.092 32.500 0.016 0.000 0.729 63 K HN 0.351 nan 8.250 nan 0.000 0.451 64 I N -1.562 119.008 120.570 -0.001 0.000 3.684 64 I HA 0.090 4.260 4.170 0.000 0.000 0.304 64 I C 0.154 176.256 176.117 -0.025 0.000 1.278 64 I CA -0.095 61.196 61.300 -0.015 0.000 1.272 64 I CB -0.037 37.957 38.000 -0.009 0.000 1.029 64 I HN -0.121 nan 8.210 nan 0.000 0.458 65 L N 2.285 123.501 121.223 -0.013 0.000 2.375 65 L HA 0.521 4.861 4.340 0.000 0.000 0.271 65 L C 0.039 176.887 176.870 -0.037 0.000 1.107 65 L CA -0.287 54.547 54.840 -0.009 0.000 0.806 65 L CB 1.008 43.074 42.059 0.012 0.000 1.146 65 L HN 0.177 nan 8.230 nan 0.000 0.447 66 R N 1.832 122.300 120.500 -0.054 0.000 2.533 66 R HA 0.546 4.886 4.340 0.000 0.000 0.288 66 R C -1.596 174.649 176.300 -0.092 0.000 1.039 66 R CA -0.684 55.313 56.100 -0.171 0.000 0.909 66 R CB 2.582 32.576 30.300 -0.511 0.000 1.195 66 R HN 0.290 nan 8.270 nan 0.000 0.438 67 V N 4.116 124.002 119.914 -0.047 0.000 2.398 67 V HA 0.398 4.518 4.120 0.000 0.000 0.286 67 V C -1.021 175.050 176.094 -0.037 0.000 1.026 67 V CA -0.622 61.708 62.300 0.050 0.000 0.868 67 V CB 1.204 33.117 31.823 0.150 0.000 0.982 67 V HN 0.587 nan 8.190 nan 0.000 0.443 68 Y N 2.846 123.211 120.300 0.108 0.000 2.328 68 Y HA 0.557 5.107 4.550 0.000 0.000 0.336 68 Y C 0.689 176.686 175.900 0.161 0.000 0.960 68 Y CA -0.416 57.735 58.100 0.086 0.000 1.134 68 Y CB 2.072 40.461 38.460 -0.118 0.000 1.166 68 Y HN 0.710 nan 8.280 nan 0.000 0.464 69 S N 0.690 116.610 115.700 0.366 0.000 2.718 69 S HA 0.680 5.150 4.470 0.000 0.000 0.300 69 S C 0.799 175.551 174.600 0.253 0.000 1.117 69 S CA -0.359 58.030 58.200 0.315 0.000 1.002 69 S CB 1.468 64.873 63.200 0.342 0.000 1.092 69 S HN 1.410 nan 8.310 nan 0.000 0.542 70 G N 0.377 109.301 108.800 0.206 0.000 2.305 70 G HA2 -0.172 3.788 3.960 0.000 0.000 0.287 70 G HA3 -0.172 3.788 3.960 0.000 0.000 0.287 70 G C -0.168 174.826 174.900 0.156 0.000 1.036 70 G CA 0.265 45.455 45.100 0.151 0.000 0.887 70 G HN 0.659 nan 8.290 nan 0.000 0.505 71 I N -0.455 120.248 120.570 0.221 0.000 2.412 71 I HA 0.442 4.612 4.170 0.000 0.000 0.296 71 I C 1.035 177.377 176.117 0.375 0.000 0.987 71 I CA -0.752 60.688 61.300 0.234 0.000 1.180 71 I CB 1.450 39.541 38.000 0.151 0.000 1.340 71 I HN 0.115 nan 8.210 nan 0.000 0.455 72 L N 6.711 128.106 121.223 0.286 0.000 2.488 72 L HA 0.355 4.695 4.340 0.000 0.000 0.186 72 L C 0.288 177.408 176.870 0.417 0.000 1.124 72 L CA 1.058 56.071 54.840 0.288 0.000 0.838 72 L CB 0.045 42.183 42.059 0.131 0.000 1.107 72 L HN 0.586 nan 8.230 nan 0.000 0.494 73 N N -0.250 118.599 118.700 0.249 0.000 2.430 73 N HA 0.217 4.957 4.740 0.000 0.000 0.292 73 N C 0.172 175.723 175.510 0.067 0.000 1.051 73 N CA -0.538 52.637 53.050 0.209 0.000 0.917 73 N CB 1.141 39.692 38.487 0.107 0.000 1.164 73 N HN 0.130 nan 8.380 nan 0.000 0.484 74 Q N 1.032 120.822 119.800 -0.016 0.000 2.291 74 Q HA -0.121 4.219 4.340 0.000 0.000 0.206 74 Q C 1.521 177.452 176.000 -0.114 0.000 0.976 74 Q CA 0.787 56.481 55.803 -0.182 0.000 0.875 74 Q CB -0.238 28.377 28.738 -0.205 0.000 0.927 74 Q HN 0.783 nan 8.270 nan 0.000 0.450 75 A N 1.007 123.799 122.820 -0.047 0.000 2.125 75 A HA -0.175 4.145 4.320 0.000 0.000 0.219 75 A C 1.785 179.339 177.584 -0.051 0.000 1.156 75 A CA 1.027 53.040 52.037 -0.039 0.000 0.671 75 A CB -0.252 18.742 19.000 -0.009 0.000 0.794 75 A HN 0.366 nan 8.150 nan 0.000 0.459 76 E N -0.566 119.600 120.200 -0.057 0.000 2.347 76 E HA 0.029 4.379 4.350 0.000 0.000 0.196 76 E C -0.177 176.358 176.600 -0.108 0.000 1.008 76 E CA 0.165 56.532 56.400 -0.055 0.000 0.852 76 E CB -0.043 29.640 29.700 -0.028 0.000 0.783 76 E HN 0.629 nan 8.360 nan 0.000 0.505 77 I N 1.582 122.035 120.570 -0.196 0.000 2.301 77 I HA 0.241 4.411 4.170 0.000 0.000 0.292 77 I C 0.048 176.051 176.117 -0.188 0.000 1.046 77 I CA -0.488 60.619 61.300 -0.321 0.000 1.282 77 I CB 0.948 38.560 38.000 -0.647 0.000 1.409 77 I HN -0.032 nan 8.210 nan 0.000 0.484 78 A N 5.317 128.071 122.820 -0.110 0.000 2.483 78 A HA 0.493 4.813 4.320 0.000 0.000 0.286 78 A C 0.734 178.319 177.584 0.001 0.000 1.207 78 A CA -0.591 51.419 52.037 -0.046 0.000 0.764 78 A CB 0.951 19.937 19.000 -0.023 0.000 1.341 78 A HN 0.701 nan 8.150 nan 0.000 0.428 79 E N 0.279 120.487 120.200 0.014 0.000 2.204 79 E HA -0.156 4.194 4.350 0.000 0.000 0.195 79 E C -0.495 176.148 176.600 0.071 0.000 0.990 79 E CA 1.197 57.620 56.400 0.040 0.000 0.821 79 E CB -0.214 29.501 29.700 0.025 0.000 0.750 79 E HN 0.669 nan 8.360 nan 0.000 0.477 80 D N 1.430 121.861 120.400 0.053 0.000 2.524 80 D HA 0.054 4.694 4.640 0.000 0.000 0.222 80 D C -0.619 175.721 176.300 0.067 0.000 1.142 80 D CA -0.468 53.563 54.000 0.053 0.000 0.973 80 D CB 0.464 41.279 40.800 0.025 0.000 1.025 80 D HN -0.106 nan 8.370 nan 0.000 0.519 81 S N 1.017 116.759 115.700 0.070 0.000 2.536 81 S HA 0.848 5.318 4.470 0.000 0.000 0.298 81 S C -0.490 174.026 174.600 -0.141 0.000 1.083 81 S CA -0.971 57.159 58.200 -0.116 0.000 0.995 81 S CB 1.172 64.236 63.200 -0.227 0.000 1.058 81 S HN 0.464 nan 8.310 nan 0.000 0.488 82 F N -1.123 118.535 119.950 -0.488 0.000 2.662 82 F HA 0.838 5.365 4.527 0.000 0.000 0.312 82 F C -2.058 173.311 175.800 -0.718 0.000 1.113 82 F CA -1.970 55.566 58.000 -0.773 0.000 0.951 82 F CB 0.663 39.020 39.000 -1.072 0.000 1.344 82 F HN 0.441 nan 8.300 nan 0.000 0.462 83 F N 1.627 121.502 119.950 -0.125 0.000 2.415 83 F HA 0.676 5.203 4.527 0.000 0.000 0.348 83 F C 0.916 176.754 175.800 0.064 0.000 1.119 83 F CA -0.756 57.176 58.000 -0.114 0.000 1.069 83 F CB 1.534 40.480 39.000 -0.089 0.000 1.124 83 F HN 0.844 nan 8.300 nan 0.000 0.472 84 G N 1.730 110.633 108.800 0.173 0.000 2.539 84 G HA2 0.461 4.421 3.960 0.000 0.000 0.258 84 G HA3 0.461 4.421 3.960 0.000 0.000 0.258 84 G C -1.062 173.900 174.900 0.104 0.000 1.202 84 G CA -0.507 44.713 45.100 0.200 0.000 0.851 84 G HN 0.454 nan 8.290 nan 0.000 0.556 85 V N 1.180 121.136 119.914 0.070 0.000 2.350 85 V HA 0.177 4.297 4.120 0.000 0.000 0.276 85 V C 1.130 177.225 176.094 0.001 0.000 1.028 85 V CA -0.243 62.071 62.300 0.022 0.000 0.860 85 V CB 1.228 33.067 31.823 0.028 0.000 0.990 85 V HN 1.003 nan 8.190 nan 0.000 0.453 86 Q N 3.730 123.507 119.800 -0.039 0.000 2.212 86 Q HA 0.113 4.453 4.340 0.000 0.000 0.199 86 Q C 0.589 176.574 176.000 -0.024 0.000 0.950 86 Q CA 1.053 56.831 55.803 -0.042 0.000 0.863 86 Q CB 0.583 29.269 28.738 -0.086 0.000 0.944 86 Q HN 0.809 nan 8.270 nan 0.000 0.465 87 E N -0.191 119.996 120.200 -0.021 0.000 2.363 87 E HA 0.321 4.671 4.350 0.000 0.000 0.281 87 E C -1.609 175.025 176.600 0.057 0.000 0.953 87 E CA -0.428 55.985 56.400 0.022 0.000 0.778 87 E CB 1.506 31.226 29.700 0.034 0.000 1.220 87 E HN 0.186 nan 8.360 nan 0.000 0.431 88 I N 4.989 125.602 120.570 0.072 0.000 2.339 88 I HA 0.386 4.556 4.170 0.000 0.000 0.290 88 I C -0.265 175.926 176.117 0.123 0.000 0.994 88 I CA -0.665 60.690 61.300 0.092 0.000 1.191 88 I CB 1.161 39.201 38.000 0.066 0.000 1.343 88 I HN 0.389 nan 8.210 nan 0.000 0.458 89 I N 7.583 128.257 120.570 0.173 0.000 2.390 89 I HA 0.403 4.574 4.170 0.000 0.000 0.283 89 I C -0.249 176.038 176.117 0.283 0.000 1.016 89 I CA -0.348 61.077 61.300 0.208 0.000 1.151 89 I CB 1.149 39.265 38.000 0.193 0.000 1.293 89 I HN 0.391 nan 8.210 nan 0.000 0.458 90 I N 4.808 125.518 120.570 0.233 0.000 2.392 90 I HA 0.234 4.404 4.170 0.000 0.000 0.295 90 I C 0.631 176.925 176.117 0.296 0.000 0.985 90 I CA -0.760 60.659 61.300 0.199 0.000 1.221 90 I CB 1.003 39.076 38.000 0.122 0.000 1.366 90 I HN 0.511 nan 8.210 nan 0.000 0.467 91 H N 6.592 125.701 119.070 0.065 0.000 3.034 91 H HA -0.073 4.483 4.556 0.000 0.000 0.324 91 H C 0.576 175.957 175.328 0.088 0.000 1.015 91 H CA 0.374 56.401 56.048 -0.035 0.000 1.429 91 H CB 0.885 30.359 29.762 -0.479 0.000 1.429 91 H HN 0.692 nan 8.280 nan 0.000 0.585 92 D N 2.876 123.393 120.400 0.196 0.000 2.378 92 D HA -0.143 4.497 4.640 0.000 0.000 0.222 92 D C 0.817 177.200 176.300 0.139 0.000 0.980 92 D CA 0.828 54.929 54.000 0.168 0.000 0.907 92 D CB 0.043 40.900 40.800 0.095 0.000 0.899 92 D HN 0.612 nan 8.370 nan 0.000 0.527 93 Q N -1.083 118.839 119.800 0.203 0.000 2.319 93 Q HA 0.029 4.369 4.340 0.000 0.000 0.209 93 Q C -0.235 175.635 176.000 -0.216 0.000 0.884 93 Q CA -0.453 55.212 55.803 -0.230 0.000 0.938 93 Q CB 0.344 28.558 28.738 -0.874 0.000 1.098 93 Q HN 0.367 nan 8.270 nan 0.000 0.517 94 Y N 1.416 121.658 120.300 -0.096 0.000 2.511 94 Y HA -0.061 4.489 4.550 0.000 0.000 0.332 94 Y C 0.644 176.537 175.900 -0.012 0.000 1.177 94 Y CA 0.826 58.916 58.100 -0.016 0.000 1.422 94 Y CB 0.545 39.015 38.460 0.016 0.000 1.271 94 Y HN -0.204 nan 8.280 nan 0.000 0.550 95 K N 5.050 124.872 120.400 -0.963 0.000 2.485 95 K HA 0.288 4.608 4.320 0.000 0.000 0.200 95 K C -0.997 174.950 176.600 -1.088 0.000 1.352 95 K CA 0.459 56.277 56.287 -0.781 0.000 0.953 95 K CB 0.673 32.953 32.500 -0.366 0.000 1.387 95 K HN 0.797 nan 8.250 nan 0.000 0.512 96 M N -2.625 116.365 119.600 -1.016 0.000 2.523 96 M HA 0.485 4.965 4.480 0.000 0.000 0.287 96 M C -0.084 176.182 176.300 -0.057 0.000 1.160 96 M CA -0.631 54.398 55.300 -0.453 0.000 0.902 96 M CB 1.597 34.033 32.600 -0.273 0.000 1.752 96 M HN -0.049 nan 8.290 nan 0.000 0.504 97 A N 1.229 124.145 122.820 0.160 0.000 1.896 97 A HA -0.201 4.119 4.320 0.000 0.000 0.220 97 A C 1.591 178.990 177.584 -0.308 0.000 1.206 97 A CA 2.637 54.706 52.037 0.053 0.000 0.647 97 A CB -1.127 17.799 19.000 -0.123 0.000 0.828 97 A HN 0.981 nan 8.150 nan 0.000 0.455 98 E N -0.240 119.522 120.200 -0.730 0.000 2.472 98 E HA -0.035 4.315 4.350 0.000 0.000 0.200 98 E C 1.559 177.900 176.600 -0.432 0.000 1.046 98 E CA 0.819 56.523 56.400 -1.159 0.000 0.871 98 E CB -0.087 28.961 29.700 -1.086 0.000 0.806 98 E HN 0.535 nan 8.360 nan 0.000 0.533 99 S N -0.410 115.156 115.700 -0.224 0.000 2.535 99 S HA 0.258 4.728 4.470 0.000 0.000 0.214 99 S C 0.614 175.222 174.600 0.014 0.000 0.980 99 S CA 0.316 58.464 58.200 -0.087 0.000 0.907 99 S CB 0.817 63.957 63.200 -0.100 0.000 0.790 99 S HN 0.495 nan 8.310 nan 0.000 0.510 100 G N 0.399 109.223 108.800 0.039 0.000 2.610 100 G HA2 -0.124 3.836 3.960 0.000 0.000 0.304 100 G HA3 -0.124 3.836 3.960 0.000 0.000 0.304 100 G C -0.458 174.506 174.900 0.106 0.000 1.309 100 G CA -0.447 44.663 45.100 0.015 0.000 0.906 100 G HN 0.253 nan 8.290 nan 0.000 0.521 101 Y N -1.608 118.682 120.300 -0.017 0.000 4.079 101 Y HA -0.178 4.372 4.550 0.000 0.000 0.223 101 Y C 1.117 176.921 175.900 -0.159 0.000 1.155 101 Y CA 1.383 59.356 58.100 -0.211 0.000 1.805 101 Y CB -1.390 36.903 38.460 -0.278 0.000 1.571 101 Y HN 0.794 nan 8.280 nan 0.000 0.654 102 D N 1.551 121.945 120.400 -0.011 0.000 2.608 102 D HA 0.384 5.024 4.640 0.000 0.000 0.224 102 D C -0.115 176.024 176.300 -0.268 0.000 1.123 102 D CA 0.306 54.256 54.000 -0.084 0.000 1.030 102 D CB -0.419 40.449 40.800 0.114 0.000 1.093 102 D HN 0.456 nan 8.370 nan 0.000 0.497 103 I N 0.700 121.029 120.570 -0.402 0.000 2.656 103 I HA 0.678 4.848 4.170 0.000 0.000 0.292 103 I C -1.741 174.198 176.117 -0.297 0.000 1.144 103 I CA -0.600 60.453 61.300 -0.412 0.000 1.038 103 I CB 1.722 39.282 38.000 -0.733 0.000 1.244 103 I HN 0.203 nan 8.210 nan 0.000 0.420 104 A N 7.207 129.974 122.820 -0.088 0.000 2.572 104 A HA 0.830 5.150 4.320 0.000 0.000 0.295 104 A C -2.062 175.662 177.584 0.234 0.000 1.072 104 A CA -0.568 51.527 52.037 0.098 0.000 0.691 104 A CB 1.769 20.765 19.000 -0.006 0.000 1.291 104 A HN 0.656 nan 8.150 nan 0.000 0.404 105 L N 1.117 122.535 121.223 0.325 0.000 2.346 105 L HA 0.599 4.939 4.340 0.000 0.000 0.274 105 L C -1.040 176.008 176.870 0.297 0.000 1.007 105 L CA -0.535 54.495 54.840 0.317 0.000 0.818 105 L CB 1.861 44.078 42.059 0.264 0.000 1.284 105 L HN 0.610 nan 8.230 nan 0.000 0.424 106 L N 3.585 124.984 121.223 0.294 0.000 2.319 106 L HA 0.459 4.799 4.340 0.000 0.000 0.281 106 L C -0.298 176.614 176.870 0.070 0.000 1.005 106 L CA -0.538 54.401 54.840 0.165 0.000 0.828 106 L CB 1.744 43.862 42.059 0.098 0.000 1.227 106 L HN 0.507 nan 8.230 nan 0.000 0.415 107 K N 4.905 125.239 120.400 -0.109 0.000 2.262 107 K HA 0.478 4.798 4.320 0.000 0.000 0.282 107 K C -0.599 175.776 176.600 -0.375 0.000 1.066 107 K CA -0.563 55.351 56.287 -0.621 0.000 0.901 107 K CB 0.758 32.869 32.500 -0.648 0.000 1.089 107 K HN 0.538 nan 8.250 nan 0.000 0.476 108 L N 4.082 125.060 121.223 -0.407 0.000 2.439 108 L HA 0.093 4.433 4.340 0.000 0.000 0.269 108 L C 1.376 178.133 176.870 -0.189 0.000 1.179 108 L CA -0.104 54.601 54.840 -0.225 0.000 0.828 108 L CB 0.747 42.657 42.059 -0.249 0.000 1.106 108 L HN 0.757 nan 8.230 nan 0.000 0.467 109 E N 0.363 120.516 120.200 -0.079 0.000 2.268 109 E HA -0.093 4.257 4.350 0.000 0.000 0.195 109 E C 0.330 176.892 176.600 -0.064 0.000 0.995 109 E CA 1.156 57.515 56.400 -0.067 0.000 0.836 109 E CB 0.117 29.799 29.700 -0.031 0.000 0.763 109 E HN 0.819 nan 8.360 nan 0.000 0.491 110 T N -2.977 111.563 114.554 -0.024 0.000 2.887 110 T HA 0.308 4.658 4.350 0.000 0.000 0.292 110 T C -0.163 174.504 174.700 -0.055 0.000 1.087 110 T CA -0.935 61.163 62.100 -0.004 0.000 1.009 110 T CB 2.047 70.959 68.868 0.072 0.000 1.203 110 T HN -0.187 nan 8.240 nan 0.000 0.518 111 T N 0.622 115.138 114.554 -0.064 0.000 2.909 111 T HA 0.506 4.856 4.350 0.000 0.000 0.289 111 T C -0.361 174.254 174.700 -0.140 0.000 1.005 111 T CA -0.496 61.513 62.100 -0.153 0.000 1.084 111 T CB 0.314 69.099 68.868 -0.138 0.000 0.975 111 T HN 0.581 nan 8.240 nan 0.000 0.509 112 V N 6.246 125.963 119.914 -0.328 0.000 2.432 112 V HA 0.310 4.430 4.120 0.000 0.000 0.275 112 V C 0.350 176.299 176.094 -0.242 0.000 1.043 112 V CA -0.948 61.176 62.300 -0.295 0.000 0.925 112 V CB 1.039 32.648 31.823 -0.357 0.000 0.985 112 V HN 0.805 nan 8.190 nan 0.000 0.466 113 N N 4.454 123.130 118.700 -0.040 0.000 2.406 113 N HA 0.250 4.990 4.740 0.000 0.000 0.251 113 N C -0.518 175.021 175.510 0.048 0.000 1.069 113 N CA -0.313 52.693 53.050 -0.073 0.000 0.947 113 N CB 0.598 39.091 38.487 0.011 0.000 1.111 113 N HN 0.462 nan 8.380 nan 0.000 0.497 114 Y N 1.279 121.605 120.300 0.044 0.000 2.683 114 Y HA 0.274 4.824 4.550 0.000 0.000 0.340 114 Y C 1.060 176.990 175.900 0.049 0.000 1.245 114 Y CA -0.682 57.448 58.100 0.049 0.000 1.485 114 Y CB 0.172 38.660 38.460 0.046 0.000 1.328 114 Y HN 0.545 nan 8.280 nan 0.000 0.603 115 A N 1.344 124.304 122.820 0.233 0.000 2.511 115 A HA 0.344 4.664 4.320 0.000 0.000 0.293 115 A C 0.373 178.008 177.584 0.086 0.000 1.098 115 A CA -0.562 51.553 52.037 0.130 0.000 0.643 115 A CB 0.437 19.502 19.000 0.107 0.000 1.302 115 A HN 0.562 nan 8.150 nan 0.000 0.446 116 D N 0.569 120.999 120.400 0.050 0.000 2.265 116 D HA -0.117 4.523 4.640 0.000 0.000 0.208 116 D C 1.902 178.201 176.300 -0.001 0.000 0.977 116 D CA 2.032 56.042 54.000 0.016 0.000 0.871 116 D CB 0.044 40.845 40.800 0.001 0.000 0.925 116 D HN 0.584 nan 8.370 nan 0.000 0.485 117 S N -0.467 115.249 115.700 0.026 0.000 2.503 117 S HA -0.021 4.449 4.470 0.000 0.000 0.217 117 S C 0.775 175.406 174.600 0.053 0.000 0.999 117 S CA -0.263 57.952 58.200 0.024 0.000 0.914 117 S CB 0.164 63.391 63.200 0.046 0.000 0.782 117 S HN 0.311 nan 8.310 nan 0.000 0.520 118 Q N 1.083 120.938 119.800 0.092 0.000 2.483 118 Q HA 0.561 4.901 4.340 0.000 0.000 0.245 118 Q C -0.902 175.189 176.000 0.151 0.000 0.902 118 Q CA -0.897 54.990 55.803 0.140 0.000 0.767 118 Q CB 1.512 30.373 28.738 0.205 0.000 1.341 118 Q HN 0.521 nan 8.270 nan 0.000 0.453 122 I N 0.545 121.050 120.570 -0.109 0.000 2.441 122 I HA 0.378 4.548 4.170 0.000 0.000 0.295 122 I C 0.053 176.017 176.117 -0.255 0.000 0.994 122 I CA -0.359 60.717 61.300 -0.374 0.000 1.144 122 I CB 1.736 39.197 38.000 -0.897 0.000 1.314 122 I HN 0.379 nan 8.210 nan 0.000 0.445 123 S N 7.257 122.792 115.700 -0.275 0.000 2.549 123 S HA 0.324 4.794 4.470 0.000 0.000 0.283 123 S C -0.066 174.451 174.600 -0.138 0.000 1.320 123 S CA -0.473 57.606 58.200 -0.202 0.000 1.058 123 S CB 0.495 63.521 63.200 -0.291 0.000 0.882 123 S HN 0.407 nan 8.310 nan 0.000 0.498 124 L N 4.818 126.025 121.223 -0.027 0.000 2.418 124 L HA 0.351 4.691 4.340 0.000 0.000 0.265 124 L C -1.691 175.273 176.870 0.157 0.000 1.143 124 L CA -1.958 52.911 54.840 0.049 0.000 0.809 124 L CB 0.211 42.304 42.059 0.056 0.000 1.124 124 L HN 0.397 nan 8.230 nan 0.000 0.456 125 P HA 0.075 nan 4.420 nan 0.000 0.271 125 P C -1.008 176.382 177.300 0.149 0.000 1.218 125 P CA -0.412 62.824 63.100 0.226 0.000 0.780 125 P CB 1.069 32.861 31.700 0.152 0.000 0.901 126 S N 1.254 117.028 115.700 0.123 0.000 2.578 126 S HA 0.284 4.754 4.470 0.000 0.000 0.283 126 S C 1.047 175.677 174.600 0.050 0.000 1.195 126 S CA -0.851 57.397 58.200 0.079 0.000 1.050 126 S CB 1.508 64.751 63.200 0.072 0.000 1.012 126 S HN 0.304 nan 8.310 nan 0.000 0.511 127 K N 1.669 122.094 120.400 0.042 0.000 2.286 127 K HA -0.082 4.238 4.320 0.000 0.000 0.203 127 K C 1.581 178.187 176.600 0.010 0.000 1.045 127 K CA 1.258 57.562 56.287 0.027 0.000 0.935 127 K CB -0.528 31.987 32.500 0.025 0.000 0.737 127 K HN 0.845 nan 8.250 nan 0.000 0.460 128 G N 0.457 109.261 108.800 0.006 0.000 3.327 128 G HA2 -0.079 3.881 3.960 0.000 0.000 0.240 128 G HA3 -0.079 3.881 3.960 0.000 0.000 0.240 128 G C 0.226 175.105 174.900 -0.034 0.000 1.222 128 G CA -0.030 45.063 45.100 -0.011 0.000 0.871 128 G HN 0.123 nan 8.290 nan 0.000 0.525 129 D N -0.403 119.975 120.400 -0.037 0.000 2.500 129 D HA 0.098 4.738 4.640 0.000 0.000 0.217 129 D C 2.243 178.485 176.300 -0.096 0.000 1.159 129 D CA -0.249 53.697 54.000 -0.088 0.000 0.828 129 D CB 0.306 41.058 40.800 -0.080 0.000 1.039 129 D HN 0.185 nan 8.370 nan 0.000 0.512 130 R N 0.741 121.215 120.500 -0.044 0.000 2.159 130 R HA -0.112 4.228 4.340 0.000 0.000 0.237 130 R C 1.560 177.818 176.300 -0.071 0.000 1.131 130 R CA 1.429 57.511 56.100 -0.030 0.000 0.982 130 R CB -0.362 29.933 30.300 -0.008 0.000 0.868 130 R HN 0.360 nan 8.270 nan 0.000 0.453 131 N N -0.288 118.356 118.700 -0.093 0.000 2.446 131 N HA -0.013 4.727 4.740 0.000 0.000 0.179 131 N C 0.869 176.280 175.510 -0.165 0.000 1.054 131 N CA -0.051 52.937 53.050 -0.104 0.000 0.905 131 N CB 0.144 38.581 38.487 -0.082 0.000 0.973 131 N HN -0.152 nan 8.380 nan 0.000 0.448 132 V N 0.248 120.014 119.914 -0.246 0.000 3.950 132 V HA -0.014 4.106 4.120 0.000 0.000 0.265 132 V C -0.599 175.192 176.094 -0.505 0.000 0.909 132 V CA 0.317 62.383 62.300 -0.390 0.000 0.910 132 V CB -0.188 31.312 31.823 -0.538 0.000 1.213 132 V HN 0.235 nan 8.190 nan 0.000 0.409 133 Y N -1.674 118.590 120.300 -0.060 0.000 2.436 133 Y HA 0.406 4.956 4.550 0.000 0.000 0.327 133 Y C 0.302 176.175 175.900 -0.045 0.000 1.138 133 Y CA -0.340 57.730 58.100 -0.050 0.000 1.042 133 Y CB 1.771 40.208 38.460 -0.039 0.000 1.302 133 Y HN 0.530 nan 8.280 nan 0.000 0.439 134 T N -3.512 111.112 114.554 0.118 0.000 3.043 134 T HA 0.211 4.561 4.350 0.000 0.000 0.272 134 T C -0.253 174.484 174.700 0.061 0.000 0.990 134 T CA 0.049 62.179 62.100 0.050 0.000 0.897 134 T CB 0.234 69.112 68.868 0.018 0.000 1.111 134 T HN 0.415 nan 8.240 nan 0.000 0.529 135 D N 1.227 121.700 120.400 0.121 0.000 2.513 135 D HA 0.385 5.025 4.640 0.000 0.000 0.295 135 D C -1.024 175.464 176.300 0.314 0.000 1.202 135 D CA -0.376 53.739 54.000 0.192 0.000 0.849 135 D CB -0.082 40.830 40.800 0.186 0.000 1.116 135 D HN 0.345 nan 8.370 nan 0.000 0.502 136 c N 1.839 120.534 118.600 0.159 0.000 2.411 136 c HA 0.731 5.301 4.570 0.000 0.000 0.330 136 c C -0.658 173.483 174.090 0.086 0.000 1.224 136 c CA -0.757 55.700 56.329 0.212 0.000 1.770 136 c CB 0.010 42.519 42.510 -0.001 0.000 2.297 136 c HN 0.494 nan 8.230 nan 0.000 0.507 137 W N 0.961 122.334 121.300 0.120 0.000 2.936 137 W HA 0.671 5.332 4.660 0.000 0.000 0.338 137 W C -0.541 175.863 176.519 -0.192 0.000 1.121 137 W CA -0.691 56.649 57.345 -0.008 0.000 1.209 137 W CB 1.204 30.686 29.460 0.036 0.000 1.420 137 W HN 0.450 nan 8.180 nan 0.000 0.516 138 V N 3.326 123.241 119.914 0.002 0.000 2.555 138 V HA 0.842 4.962 4.120 0.000 0.000 0.302 138 V C -0.367 175.623 176.094 -0.174 0.000 1.038 138 V CA -0.335 61.921 62.300 -0.072 0.000 0.887 138 V CB 1.454 33.297 31.823 0.034 0.000 0.991 138 V HN 0.630 nan 8.190 nan 0.000 0.434 139 T N 2.668 117.048 114.554 -0.289 0.000 2.916 139 T HA 1.003 5.353 4.350 0.000 0.000 0.292 139 T C -0.138 174.386 174.700 -0.293 0.000 1.064 139 T CA -0.282 61.560 62.100 -0.430 0.000 1.011 139 T CB 1.820 70.164 68.868 -0.874 0.000 1.152 139 T HN 1.768 nan 8.240 nan 0.000 0.510 140 G N -0.785 107.784 108.800 -0.384 0.000 2.321 140 G HA2 0.330 4.290 3.960 0.000 0.000 0.298 140 G HA3 0.330 4.290 3.960 0.000 0.000 0.298 140 G C -1.179 173.502 174.900 -0.363 0.000 1.385 140 G CA -0.830 44.099 45.100 -0.286 0.000 0.856 140 G HN 0.685 nan 8.290 nan 0.000 0.584 141 W N 1.178 122.409 121.300 -0.116 0.000 3.223 141 W HA 0.368 5.028 4.660 0.000 0.000 0.389 141 W C 1.211 177.657 176.519 -0.121 0.000 1.118 141 W CA -0.004 57.230 57.345 -0.185 0.000 1.902 141 W CB 0.749 29.960 29.460 -0.415 0.000 1.094 141 W HN 0.832 nan 8.180 nan 0.000 0.666 142 G N 0.155 109.030 108.800 0.125 0.000 2.683 142 G HA2 0.033 3.993 3.960 0.000 0.000 0.260 142 G HA3 0.033 3.993 3.960 0.000 0.000 0.260 142 G C -0.719 174.337 174.900 0.260 0.000 1.238 142 G CA -0.356 44.845 45.100 0.168 0.000 0.934 142 G HN -0.076 nan 8.290 nan 0.000 0.534 143 Y N -0.289 120.043 120.300 0.053 0.000 2.702 143 Y HA 0.064 4.614 4.550 0.000 0.000 0.336 143 Y C 2.070 177.987 175.900 0.028 0.000 1.235 143 Y CA -0.072 58.051 58.100 0.040 0.000 1.492 143 Y CB 0.515 39.000 38.460 0.041 0.000 1.308 143 Y HN 0.465 nan 8.280 nan 0.000 0.589 144 R N 1.075 121.664 120.500 0.150 0.000 2.189 144 R HA 0.104 4.444 4.340 0.000 0.000 0.203 144 R C 0.467 176.814 176.300 0.080 0.000 1.012 144 R CA 0.584 56.734 56.100 0.085 0.000 1.015 144 R CB 0.426 30.751 30.300 0.042 0.000 0.938 144 R HN 0.558 nan 8.270 nan 0.000 0.472 145 K N -0.181 120.271 120.400 0.087 0.000 2.197 145 K HA 0.418 4.738 4.320 0.000 0.000 0.247 145 K C -0.909 175.775 176.600 0.141 0.000 1.077 145 K CA -0.805 55.528 56.287 0.076 0.000 0.882 145 K CB 1.561 34.078 32.500 0.028 0.000 1.396 145 K HN -0.152 nan 8.250 nan 0.000 0.482 146 L N 1.602 122.894 121.223 0.115 0.000 2.421 146 L HA 0.353 4.693 4.340 0.000 0.000 0.263 146 L C -0.156 176.800 176.870 0.143 0.000 1.122 146 L CA -0.043 54.898 54.840 0.169 0.000 0.804 146 L CB 0.661 42.785 42.059 0.108 0.000 1.150 146 L HN 0.596 nan 8.230 nan 0.000 0.457 147 R N 1.779 122.415 120.500 0.227 0.000 3.109 147 R HA -0.258 4.082 4.340 0.000 0.000 0.241 147 R C -0.895 175.345 176.300 -0.099 0.000 0.882 147 R CA 0.623 56.801 56.100 0.131 0.000 0.604 147 R CB -1.532 28.813 30.300 0.075 0.000 1.040 147 R HN 0.679 nan 8.270 nan 0.000 0.480 148 D N 0.206 120.317 120.400 -0.482 0.000 2.730 148 D HA 0.478 5.118 4.640 0.000 0.000 0.202 148 D C 0.088 175.670 176.300 -1.196 0.000 1.283 148 D CA 0.124 53.709 54.000 -0.693 0.000 1.159 148 D CB 0.872 41.390 40.800 -0.470 0.000 1.167 148 D HN 0.268 nan 8.370 nan 0.000 0.557 152 Q N 3.066 122.947 119.800 0.135 0.000 2.306 152 Q HA 0.264 4.604 4.340 0.000 0.000 0.241 152 Q C 0.815 176.936 176.000 0.202 0.000 0.948 152 Q CA -0.129 55.752 55.803 0.131 0.000 0.886 152 Q CB 1.506 30.314 28.738 0.118 0.000 1.227 152 Q HN 0.640 nan 8.270 nan 0.000 0.457 153 N N 0.542 119.333 118.700 0.152 0.000 2.148 153 N HA -0.074 4.666 4.740 0.000 0.000 0.186 153 N C -0.360 175.331 175.510 0.302 0.000 1.031 153 N CA 0.990 54.136 53.050 0.162 0.000 0.848 153 N CB 0.355 38.891 38.487 0.083 0.000 1.005 153 N HN 0.394 nan 8.380 nan 0.000 0.427 154 T N 1.684 116.362 114.554 0.207 0.000 2.806 154 T HA 0.255 4.605 4.350 0.000 0.000 0.290 154 T C -0.275 174.411 174.700 -0.022 0.000 0.966 154 T CA -0.665 61.528 62.100 0.155 0.000 1.060 154 T CB 1.118 70.027 68.868 0.068 0.000 0.927 154 T HN 0.162 nan 8.240 nan 0.000 0.485 155 L N 4.677 125.770 121.223 -0.217 0.000 2.660 155 L HA 0.064 4.404 4.340 0.000 0.000 0.272 155 L C 0.249 176.889 176.870 -0.382 0.000 1.194 155 L CA 0.611 54.981 54.840 -0.783 0.000 0.945 155 L CB -0.018 41.581 42.059 -0.768 0.000 1.212 155 L HN 0.499 nan 8.230 nan 0.000 0.490 156 Q N 5.212 124.790 119.800 -0.370 0.000 2.227 156 Q HA 0.438 4.778 4.340 0.000 0.000 0.245 156 Q C -0.588 175.308 176.000 -0.174 0.000 0.926 156 Q CA -0.377 55.325 55.803 -0.169 0.000 0.895 156 Q CB 1.715 30.395 28.738 -0.098 0.000 1.230 156 Q HN 0.725 nan 8.270 nan 0.000 0.450 157 K N -1.143 119.247 120.400 -0.018 0.000 2.482 157 K HA 0.913 5.233 4.320 0.000 0.000 0.257 157 K C -1.550 175.186 176.600 0.227 0.000 0.969 157 K CA -1.098 55.225 56.287 0.061 0.000 0.842 157 K CB 2.084 34.732 32.500 0.248 0.000 1.359 157 K HN 0.471 nan 8.250 nan 0.000 0.441 158 A N 1.741 124.732 122.820 0.287 0.000 2.491 158 A HA 0.371 4.691 4.320 0.000 0.000 0.293 158 A C -1.576 175.946 177.584 -0.103 0.000 1.047 158 A CA -0.875 51.243 52.037 0.135 0.000 0.735 158 A CB 1.513 20.546 19.000 0.055 0.000 1.281 158 A HN 0.740 nan 8.150 nan 0.000 0.398 159 K N 2.360 122.377 120.400 -0.638 0.000 2.276 159 K HA 0.663 4.983 4.320 0.000 0.000 0.283 159 K C -1.135 175.240 176.600 -0.375 0.000 1.044 159 K CA -0.023 55.592 56.287 -1.121 0.000 0.944 159 K CB 0.349 31.934 32.500 -1.525 0.000 1.012 159 K HN 0.619 nan 8.250 nan 0.000 0.472 160 I N 6.807 127.173 120.570 -0.340 0.000 2.571 160 I HA 0.280 4.450 4.170 0.000 0.000 0.289 160 I C -2.241 173.674 176.117 -0.338 0.000 1.115 160 I CA -2.393 58.748 61.300 -0.265 0.000 1.045 160 I CB 2.244 40.163 38.000 -0.135 0.000 1.238 160 I HN 0.619 nan 8.210 nan 0.000 0.424 161 P HA 0.253 nan 4.420 nan 0.000 0.275 161 P C -0.628 176.527 177.300 -0.243 0.000 1.228 161 P CA -0.255 62.651 63.100 -0.324 0.000 0.786 161 P CB 1.176 32.649 31.700 -0.379 0.000 0.927 162 L N 2.079 123.214 121.223 -0.146 0.000 2.472 162 L HA 0.389 4.729 4.340 0.000 0.000 0.260 162 L C 0.810 177.628 176.870 -0.087 0.000 1.209 162 L CA -0.576 54.203 54.840 -0.101 0.000 0.817 162 L CB 0.673 42.710 42.059 -0.036 0.000 1.106 162 L HN 0.274 nan 8.230 nan 0.000 0.479 163 V N -2.450 117.431 119.914 -0.056 0.000 2.876 163 V HA 0.543 4.663 4.120 0.000 0.000 0.312 163 V C 0.026 176.112 176.094 -0.015 0.000 1.085 163 V CA -0.768 61.508 62.300 -0.040 0.000 0.945 163 V CB 1.508 33.309 31.823 -0.036 0.000 1.017 163 V HN 0.856 nan 8.190 nan 0.000 0.428 164 T N 0.784 115.332 114.554 -0.010 0.000 2.855 164 T HA 0.161 4.511 4.350 0.000 0.000 0.314 164 T C 0.780 175.489 174.700 0.015 0.000 1.077 164 T CA 0.705 62.807 62.100 0.002 0.000 1.095 164 T CB 0.182 69.049 68.868 -0.001 0.000 0.987 164 T HN 0.791 nan 8.240 nan 0.000 0.546 165 N N 0.269 118.984 118.700 0.025 0.000 2.244 165 N HA -0.046 4.694 4.740 0.000 0.000 0.183 165 N C 1.781 177.318 175.510 0.045 0.000 1.016 165 N CA 1.082 54.156 53.050 0.040 0.000 0.866 165 N CB -0.259 38.257 38.487 0.049 0.000 0.980 165 N HN 0.879 nan 8.380 nan 0.000 0.430 166 E N 0.360 120.580 120.200 0.033 0.000 2.110 166 E HA -0.226 4.124 4.350 0.000 0.000 0.193 166 E C 1.520 178.139 176.600 0.031 0.000 0.988 166 E CA 0.969 57.388 56.400 0.032 0.000 0.804 166 E CB 0.084 29.796 29.700 0.019 0.000 0.745 166 E HN 0.247 nan 8.360 nan 0.000 0.458 167 E N 0.162 120.375 120.200 0.022 0.000 2.107 167 E HA -0.136 4.214 4.350 0.000 0.000 0.191 167 E C 1.919 178.535 176.600 0.028 0.000 0.982 167 E CA 1.115 57.523 56.400 0.015 0.000 0.809 167 E CB -0.684 29.017 29.700 0.001 0.000 0.756 167 E HN 0.305 nan 8.360 nan 0.000 0.459 168 c N 0.322 118.951 118.600 0.049 0.000 2.446 168 c HA -0.042 4.528 4.570 0.000 0.000 0.277 168 c C 2.654 176.842 174.090 0.163 0.000 1.275 168 c CA 1.322 57.710 56.329 0.098 0.000 1.727 168 c CB -0.948 41.613 42.510 0.085 0.000 2.010 168 c HN 0.558 nan 8.230 nan 0.000 0.486 169 Q N 1.174 121.051 119.800 0.128 0.000 2.135 169 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 169 Q C 2.119 178.192 176.000 0.123 0.000 0.981 169 Q CA 1.906 57.799 55.803 0.150 0.000 0.856 169 Q CB -0.372 28.430 28.738 0.107 0.000 0.902 169 Q HN 0.649 nan 8.270 nan 0.000 0.425 170 K N -0.703 119.736 120.400 0.065 0.000 2.211 170 K HA -0.063 4.257 4.320 0.000 0.000 0.203 170 K C 1.690 178.279 176.600 -0.019 0.000 1.050 170 K CA 0.919 57.221 56.287 0.026 0.000 0.945 170 K CB 0.140 32.644 32.500 0.007 0.000 0.732 170 K HN 0.086 nan 8.250 nan 0.000 0.451 171 R N -0.422 120.038 120.500 -0.067 0.000 2.276 171 R HA 0.090 4.430 4.340 0.000 0.000 0.196 171 R C 0.041 176.017 176.300 -0.541 0.000 0.961 171 R CA 0.591 56.515 56.100 -0.293 0.000 1.024 171 R CB -0.085 29.990 30.300 -0.375 0.000 0.940 171 R HN 0.189 nan 8.270 nan 0.000 0.480 172 Y N -1.218 119.124 120.300 0.070 0.000 2.477 172 Y HA 0.341 4.891 4.550 0.000 0.000 0.347 172 Y C 1.441 177.451 175.900 0.183 0.000 0.981 172 Y CA -0.619 57.572 58.100 0.152 0.000 1.033 172 Y CB 1.938 40.488 38.460 0.151 0.000 1.245 172 Y HN 0.125 nan 8.280 nan 0.000 0.455 173 G N 0.999 109.926 108.800 0.211 0.000 2.497 173 G HA2 -0.354 3.606 3.960 0.000 0.000 0.305 173 G HA3 -0.354 3.606 3.960 0.000 0.000 0.305 173 G C 0.014 174.904 174.900 -0.017 0.000 1.064 173 G CA 1.698 46.852 45.100 0.090 0.000 0.675 173 G HN 0.735 nan 8.290 nan 0.000 0.585 174 H N -1.933 117.227 119.070 0.151 0.000 2.693 174 H HA 0.697 5.253 4.556 0.000 0.000 0.348 174 H C -0.075 175.321 175.328 0.112 0.000 1.222 174 H CA -0.656 55.460 56.048 0.113 0.000 1.270 174 H CB 1.267 31.139 29.762 0.183 0.000 1.798 174 H HN 0.069 nan 8.280 nan 0.000 0.592 175 K N 1.650 122.185 120.400 0.224 0.000 2.449 175 K HA 0.276 4.596 4.320 0.000 0.000 0.257 175 K C -1.526 175.175 176.600 0.168 0.000 0.989 175 K CA -0.371 56.007 56.287 0.151 0.000 0.916 175 K CB 0.141 32.692 32.500 0.084 0.000 1.136 175 K HN 0.426 nan 8.250 nan 0.000 0.439 176 I N 5.543 126.210 120.570 0.162 0.000 2.278 176 I HA 0.076 4.246 4.170 0.000 0.000 0.296 176 I C 0.767 176.938 176.117 0.090 0.000 1.121 176 I CA -0.137 61.240 61.300 0.130 0.000 1.267 176 I CB -0.258 37.812 38.000 0.117 0.000 1.447 176 I HN 0.784 nan 8.210 nan 0.000 0.509 177 T N 2.880 117.468 114.554 0.058 0.000 2.754 177 T HA 0.116 4.466 4.350 0.000 0.000 0.286 177 T C 1.555 176.262 174.700 0.010 0.000 0.997 177 T CA -0.207 61.909 62.100 0.027 0.000 0.982 177 T CB 0.659 69.480 68.868 -0.079 0.000 1.027 177 T HN 0.663 nan 8.240 nan 0.000 0.529 178 H N -0.305 118.750 119.070 -0.024 0.000 2.556 178 H HA 0.206 4.762 4.556 0.000 0.000 0.268 178 H C 0.849 176.144 175.328 -0.054 0.000 0.996 178 H CA 0.273 56.302 56.048 -0.031 0.000 1.157 178 H CB -0.171 29.570 29.762 -0.034 0.000 1.355 178 H HN 0.648 nan 8.280 nan 0.000 0.597 179 K N 0.552 120.687 120.400 -0.440 0.000 2.410 179 K HA 0.268 4.588 4.320 0.000 0.000 0.200 179 K C 0.023 176.565 176.600 -0.097 0.000 1.023 179 K CA 0.024 56.099 56.287 -0.354 0.000 1.149 179 K CB 0.522 32.690 32.500 -0.554 0.000 0.859 179 K HN 0.261 nan 8.250 nan 0.000 0.514 180 M N 0.792 120.360 119.600 -0.053 0.000 2.591 180 M HA 0.490 4.971 4.480 0.000 0.000 0.306 180 M C -1.055 175.257 176.300 0.021 0.000 1.190 180 M CA -0.816 54.489 55.300 0.007 0.000 0.889 180 M CB 2.702 35.309 32.600 0.012 0.000 1.728 180 M HN -0.075 nan 8.290 nan 0.000 0.458 181 I N 0.769 121.362 120.570 0.038 0.000 2.656 181 I HA 0.556 4.726 4.170 0.000 0.000 0.292 181 I C -1.511 174.645 176.117 0.066 0.000 1.144 181 I CA -0.432 60.892 61.300 0.040 0.000 1.038 181 I CB 1.458 39.481 38.000 0.038 0.000 1.244 181 I HN 0.807 nan 8.210 nan 0.000 0.420 182 c N 5.399 124.019 118.600 0.034 0.000 2.486 182 c HA 1.017 5.587 4.570 0.000 0.000 0.348 182 c C 0.075 174.183 174.090 0.030 0.000 1.203 182 c CA -0.406 55.957 56.329 0.058 0.000 1.911 182 c CB 1.050 43.559 42.510 -0.001 0.000 2.340 182 c HN 0.854 nan 8.230 nan 0.000 0.511 183 A N 0.424 123.286 122.820 0.069 0.000 2.540 183 A HA 0.709 5.029 4.320 0.000 0.000 0.297 183 A C -1.824 175.760 177.584 -0.001 0.000 1.056 183 A CA -0.405 51.612 52.037 -0.034 0.000 0.700 183 A CB 0.529 19.432 19.000 -0.161 0.000 1.280 183 A HN 0.733 nan 8.150 nan 0.000 0.398 184 Y N 1.089 121.373 120.300 -0.026 0.000 2.308 184 Y HA 0.456 5.006 4.550 0.000 0.000 0.329 184 Y C 1.685 177.569 175.900 -0.026 0.000 1.111 184 Y CA -0.270 57.812 58.100 -0.029 0.000 1.179 184 Y CB 1.424 39.864 38.460 -0.033 0.000 1.201 184 Y HN 0.897 nan 8.280 nan 0.000 0.483 185 R N 1.717 122.275 120.500 0.098 0.000 2.211 185 R HA -0.161 4.180 4.340 0.000 0.000 0.240 185 R C 1.205 177.536 176.300 0.051 0.000 1.144 185 R CA 1.825 57.953 56.100 0.047 0.000 0.992 185 R CB 0.156 30.470 30.300 0.024 0.000 0.869 185 R HN 0.841 nan 8.270 nan 0.000 0.462 186 E N -0.387 119.864 120.200 0.084 0.000 2.474 186 E HA 0.082 4.432 4.350 0.000 0.000 0.195 186 E C 0.328 176.949 176.600 0.035 0.000 1.039 186 E CA 0.539 56.965 56.400 0.043 0.000 0.881 186 E CB 0.272 29.987 29.700 0.025 0.000 0.970 186 E HN 0.293 nan 8.360 nan 0.000 0.486 187 G N 2.336 111.182 108.800 0.076 0.000 3.000 187 G HA2 -0.288 3.672 3.960 0.000 0.000 0.686 187 G HA3 -0.288 3.672 3.960 0.000 0.000 0.686 187 G C -0.640 174.265 174.900 0.008 0.000 1.114 187 G CA 0.086 45.222 45.100 0.060 0.000 0.902 187 G HN 0.271 nan 8.290 nan 0.000 0.564 188 K N 0.465 120.860 120.400 -0.008 0.000 7.008 188 K HA -0.044 4.276 4.320 0.000 0.000 0.643 188 K C -0.166 176.499 176.600 0.109 0.000 2.544 188 K CA 1.845 58.157 56.287 0.042 0.000 1.902 188 K CB -0.052 32.477 32.500 0.047 0.000 1.909 188 K HN 1.207 nan 8.250 nan 0.000 0.285 189 D N -0.493 119.956 120.400 0.081 0.000 2.807 189 D HA 0.493 5.133 4.640 0.000 0.000 0.279 189 D C -1.605 174.738 176.300 0.072 0.000 1.247 189 D CA 0.221 54.274 54.000 0.089 0.000 0.749 189 D CB 0.974 41.818 40.800 0.073 0.000 1.264 189 D HN 0.496 nan 8.370 nan 0.000 0.421 190 A N 0.161 123.026 122.820 0.074 0.000 2.332 190 A HA 0.683 5.003 4.320 0.000 0.000 0.258 190 A C 0.018 177.614 177.584 0.019 0.000 1.087 190 A CA -0.106 51.959 52.037 0.048 0.000 0.802 190 A CB 0.591 19.611 19.000 0.034 0.000 1.042 190 A HN 0.672 nan 8.150 nan 0.000 0.489 191 c N 0.170 118.780 118.600 0.017 0.000 3.332 191 c HA 0.567 5.137 4.570 0.000 0.000 0.329 191 c C -0.042 174.004 174.090 -0.073 0.000 1.434 191 c CA -0.908 55.418 56.329 -0.004 0.000 1.314 191 c CB 1.187 43.731 42.510 0.057 0.000 1.664 191 c HN 1.059 nan 8.230 nan 0.000 0.457 192 K N 0.910 121.174 120.400 -0.228 0.000 2.477 192 K HA 0.324 4.644 4.320 0.000 0.000 0.275 192 K C 1.051 177.461 176.600 -0.317 0.000 1.054 192 K CA 1.910 57.962 56.287 -0.393 0.000 1.135 192 K CB -0.345 31.681 32.500 -0.790 0.000 0.854 192 K HN 1.431 nan 8.250 nan 0.000 0.484 193 G N 3.703 112.468 108.800 -0.058 0.000 2.278 193 G HA2 -0.190 3.771 3.960 0.000 0.000 0.210 193 G HA3 -0.190 3.771 3.960 0.000 0.000 0.210 193 G C 0.440 175.502 174.900 0.269 0.000 1.000 193 G CA 0.160 45.354 45.100 0.157 0.000 0.635 193 G HN 0.736 nan 8.290 nan 0.000 0.495 194 D N 1.261 121.745 120.400 0.140 0.000 2.348 194 D HA 0.185 4.825 4.640 0.000 0.000 0.211 194 D C 1.310 177.688 176.300 0.129 0.000 0.998 194 D CA 0.693 54.776 54.000 0.138 0.000 0.873 194 D CB 0.135 40.978 40.800 0.072 0.000 0.925 194 D HN 0.358 nan 8.370 nan 0.000 0.524 195 S N -0.421 115.349 115.700 0.115 0.000 2.573 195 S HA 0.253 4.723 4.470 0.000 0.000 0.297 195 S C 1.610 176.225 174.600 0.025 0.000 1.280 195 S CA 0.815 59.067 58.200 0.086 0.000 1.061 195 S CB 0.903 64.172 63.200 0.115 0.000 0.812 195 S HN 0.482 nan 8.310 nan 0.000 0.500 196 G N 2.183 110.982 108.800 -0.002 0.000 2.267 196 G HA2 -0.237 3.723 3.960 0.000 0.000 0.257 196 G HA3 -0.237 3.723 3.960 0.000 0.000 0.257 196 G C 0.601 175.550 174.900 0.081 0.000 0.998 196 G CA 0.336 45.435 45.100 -0.002 0.000 0.620 196 G HN 1.117 nan 8.290 nan 0.000 0.529 197 G N -0.498 108.372 108.800 0.116 0.000 2.441 197 G HA2 0.623 4.583 3.960 0.000 0.000 0.258 197 G HA3 0.623 4.583 3.960 0.000 0.000 0.258 197 G C 0.298 175.278 174.900 0.133 0.000 1.487 197 G CA 1.261 46.443 45.100 0.135 0.000 1.058 197 G HN 1.573 nan 8.290 nan 0.000 0.552 202 V N 1.630 121.464 119.914 -0.132 0.000 3.129 202 V HA -0.247 3.873 4.120 0.000 0.000 0.240 202 V C -0.237 175.771 176.094 -0.144 0.000 1.932 202 V CA 1.385 63.622 62.300 -0.105 0.000 1.750 202 V CB -0.179 31.626 31.823 -0.030 0.000 0.873 202 V HN 0.570 nan 8.190 nan 0.000 0.471 203 W N 4.277 125.509 121.300 -0.114 0.000 2.315 203 W HA 0.611 5.271 4.660 0.000 0.000 0.316 203 W C 0.379 176.651 176.519 -0.412 0.000 1.211 203 W CA -0.161 57.087 57.345 -0.162 0.000 1.201 203 W CB 0.736 30.041 29.460 -0.260 0.000 1.184 203 W HN 0.660 nan 8.180 nan 0.000 0.544 210 V N 1.570 121.424 119.914 -0.101 0.000 2.323 210 V HA 0.359 4.479 4.120 0.000 0.000 0.244 210 V C 1.327 177.394 176.094 -0.046 0.000 1.041 210 V CA 1.779 64.001 62.300 -0.130 0.000 1.025 210 V CB -0.407 31.219 31.823 -0.329 0.000 0.656 210 V HN 0.784 nan 8.190 nan 0.000 0.451 211 G N -1.347 107.420 108.800 -0.055 0.000 2.725 211 G HA2 0.701 4.661 3.960 0.000 0.000 0.288 211 G HA3 0.701 4.661 3.960 0.000 0.000 0.288 211 G C -1.589 173.372 174.900 0.101 0.000 1.399 211 G CA -0.658 44.461 45.100 0.031 0.000 0.859 211 G HN 0.080 nan 8.290 nan 0.000 0.479 212 I N 0.937 121.618 120.570 0.185 0.000 2.447 212 I HA 0.233 4.403 4.170 0.000 0.000 0.287 212 I C 0.121 176.379 176.117 0.236 0.000 1.023 212 I CA -0.631 60.774 61.300 0.174 0.000 1.083 212 I CB 2.190 40.232 38.000 0.069 0.000 1.245 212 I HN 0.308 nan 8.210 nan 0.000 0.434 213 T N 3.753 118.461 114.554 0.256 0.000 2.750 213 T HA -0.045 4.305 4.350 0.000 0.000 0.277 213 T C 0.884 175.569 174.700 -0.025 0.000 0.996 213 T CA 0.514 62.615 62.100 0.000 0.000 1.195 213 T CB 0.640 69.547 68.868 0.065 0.000 0.963 213 T HN 0.776 nan 8.240 nan 0.000 0.516 214 S N 3.424 119.030 115.700 -0.157 0.000 2.891 214 S HA 0.386 4.856 4.470 0.000 0.000 0.247 214 S C -0.405 174.290 174.600 0.158 0.000 1.063 214 S CA -0.372 57.898 58.200 0.117 0.000 0.857 214 S CB 0.455 63.753 63.200 0.163 0.000 0.800 214 S HN 0.879 nan 8.310 nan 0.000 0.540 215 W N -0.566 120.564 121.300 -0.282 0.000 2.881 215 W HA 0.574 5.234 4.660 0.000 0.000 0.380 215 W C -0.550 175.793 176.519 -0.294 0.000 1.170 215 W CA -0.448 56.728 57.345 -0.282 0.000 1.171 215 W CB 0.170 29.460 29.460 -0.284 0.000 1.464 215 W HN 0.469 nan 8.180 nan 0.000 0.574 216 G N 0.365 109.190 108.800 0.040 0.000 2.430 216 G HA2 0.394 4.354 3.960 0.000 0.000 0.300 216 G HA3 0.394 4.354 3.960 0.000 0.000 0.300 216 G C -2.208 172.806 174.900 0.189 0.000 1.330 216 G CA -0.864 44.184 45.100 -0.086 0.000 0.813 216 G HN 0.480 nan 8.290 nan 0.000 0.487 217 E N 0.228 120.565 120.200 0.228 0.000 2.073 217 E HA 0.555 4.905 4.350 0.000 0.000 0.269 217 E C 0.829 177.501 176.600 0.119 0.000 0.917 217 E CA 1.146 57.678 56.400 0.219 0.000 0.757 217 E CB 0.393 30.256 29.700 0.271 0.000 1.111 217 E HN 1.933 nan 8.360 nan 0.000 0.410 218 G N 2.967 111.823 108.800 0.093 0.000 2.569 218 G HA2 -0.257 3.703 3.960 0.000 0.000 0.259 218 G HA3 -0.257 3.703 3.960 0.000 0.000 0.259 218 G C -0.558 174.376 174.900 0.056 0.000 1.263 218 G CA -0.200 44.940 45.100 0.068 0.000 0.928 218 G HN 0.776 nan 8.290 nan 0.000 0.572 219 c N -0.185 118.447 118.600 0.053 0.000 2.516 219 c HA 0.820 5.390 4.570 0.000 0.000 0.338 219 c C 1.087 175.204 174.090 0.045 0.000 1.132 219 c CA 0.911 57.268 56.329 0.048 0.000 1.310 219 c CB 0.369 42.915 42.510 0.060 0.000 1.898 219 c HN 2.674 nan 8.230 nan 0.000 0.452 220 A N 2.750 125.596 122.820 0.044 0.000 2.847 220 A HA -0.214 4.106 4.320 0.000 0.000 0.263 220 A C 0.382 177.986 177.584 0.034 0.000 1.391 220 A CA 1.141 53.205 52.037 0.044 0.000 0.866 220 A CB -2.015 17.007 19.000 0.037 0.000 1.057 220 A HN 0.903 nan 8.150 nan 0.000 0.673 221 Q N -0.726 119.092 119.800 0.030 0.000 2.417 221 Q HA 0.336 4.676 4.340 0.000 0.000 0.241 221 Q C 0.663 176.669 176.000 0.010 0.000 1.008 221 Q CA -0.439 55.374 55.803 0.017 0.000 0.901 221 Q CB 0.703 29.450 28.738 0.014 0.000 1.259 221 Q HN 0.560 nan 8.270 nan 0.000 0.489 222 R N 0.938 121.439 120.500 0.001 0.000 2.590 222 R HA -0.073 4.267 4.340 0.000 0.000 0.274 222 R C -0.274 176.010 176.300 -0.026 0.000 1.061 222 R CA 0.446 56.545 56.100 -0.002 0.000 1.081 222 R CB 0.300 30.597 30.300 -0.005 0.000 0.984 222 R HN 0.712 nan 8.270 nan 0.000 0.448 223 E N 1.690 121.873 120.200 -0.029 0.000 2.440 223 E HA -0.266 4.084 4.350 0.000 0.000 0.246 223 E C -0.706 175.811 176.600 -0.138 0.000 1.165 223 E CA 0.571 56.929 56.400 -0.069 0.000 0.726 223 E CB -0.467 29.190 29.700 -0.071 0.000 1.271 223 E HN 0.439 nan 8.360 nan 0.000 0.397 224 R N -0.465 119.974 120.500 -0.101 0.000 2.718 224 R HA 0.255 4.595 4.340 0.000 0.000 0.266 224 R C -2.747 173.554 176.300 0.001 0.000 1.776 224 R CA -1.813 54.207 56.100 -0.134 0.000 1.567 224 R CB 0.870 31.128 30.300 -0.069 0.000 1.336 224 R HN -0.006 nan 8.270 nan 0.000 0.619 225 P HA 0.060 nan 4.420 nan 0.000 0.269 225 P C 0.563 177.885 177.300 0.035 0.000 1.209 225 P CA 0.016 63.149 63.100 0.055 0.000 0.776 225 P CB 0.781 32.510 31.700 0.048 0.000 0.876 226 G N 1.391 110.194 108.800 0.005 0.000 2.483 226 G HA2 0.391 4.351 3.960 0.000 0.000 0.248 226 G HA3 0.391 4.351 3.960 0.000 0.000 0.248 226 G C -0.687 174.005 174.900 -0.347 0.000 1.248 226 G CA -0.301 44.690 45.100 -0.182 0.000 0.838 226 G HN 0.361 nan 8.290 nan 0.000 0.566 227 V N 1.960 121.372 119.914 -0.836 0.000 2.435 227 V HA 0.481 4.601 4.120 0.000 0.000 0.290 227 V C -0.890 174.731 176.094 -0.788 0.000 1.030 227 V CA -0.603 61.180 62.300 -0.863 0.000 0.881 227 V CB 0.832 31.613 31.823 -1.736 0.000 0.983 227 V HN 0.622 nan 8.190 nan 0.000 0.445 228 Y N 0.657 120.805 120.300 -0.254 0.000 2.536 228 Y HA 0.511 5.061 4.550 0.000 0.000 0.347 228 Y C 0.739 176.604 175.900 -0.057 0.000 1.000 228 Y CA -1.020 57.010 58.100 -0.117 0.000 1.051 228 Y CB 1.666 40.077 38.460 -0.082 0.000 1.259 228 Y HN 0.501 nan 8.280 nan 0.000 0.468 229 T N 1.919 116.552 114.554 0.131 0.000 2.870 229 T HA 0.000 4.350 4.350 0.000 0.000 0.300 229 T C 0.192 174.972 174.700 0.134 0.000 0.989 229 T CA -0.319 61.836 62.100 0.091 0.000 1.139 229 T CB -0.066 68.794 68.868 -0.013 0.000 0.920 229 T HN 0.389 nan 8.240 nan 0.000 0.537 230 N N 3.730 122.523 118.700 0.155 0.000 2.605 230 N HA 0.051 4.791 4.740 0.000 0.000 0.258 230 N C 1.281 176.917 175.510 0.209 0.000 1.156 230 N CA -0.259 52.868 53.050 0.128 0.000 1.008 230 N CB -0.092 38.430 38.487 0.058 0.000 1.354 230 N HN 0.351 nan 8.380 nan 0.000 0.509 231 V N 3.088 123.115 119.914 0.189 0.000 2.277 231 V HA -0.279 3.841 4.120 0.000 0.000 0.253 231 V C 2.329 178.558 176.094 0.225 0.000 1.067 231 V CA 1.801 64.240 62.300 0.232 0.000 1.047 231 V CB -0.680 31.222 31.823 0.131 0.000 0.649 231 V HN 0.535 nan 8.190 nan 0.000 0.447 232 V N -0.044 119.953 119.914 0.137 0.000 2.546 232 V HA -0.252 3.869 4.120 0.000 0.000 0.254 232 V C 2.456 178.585 176.094 0.058 0.000 1.076 232 V CA 2.148 64.510 62.300 0.103 0.000 1.087 232 V CB -0.472 31.402 31.823 0.085 0.000 0.674 232 V HN 0.605 nan 8.190 nan 0.000 0.470 233 E N -0.982 119.206 120.200 -0.020 0.000 2.478 233 E HA -0.090 4.260 4.350 0.000 0.000 0.198 233 E C 1.017 177.357 176.600 -0.434 0.000 1.046 233 E CA 0.817 57.063 56.400 -0.256 0.000 0.870 233 E CB -0.037 29.377 29.700 -0.478 0.000 0.818 233 E HN 0.883 nan 8.360 nan 0.000 0.527 234 Y N -1.186 119.176 120.300 0.103 0.000 2.557 234 Y HA 0.020 4.570 4.550 0.000 0.000 0.247 234 Y C 1.910 177.951 175.900 0.235 0.000 1.164 234 Y CA -0.187 58.030 58.100 0.195 0.000 1.218 234 Y CB 0.117 38.678 38.460 0.168 0.000 1.210 234 Y HN -0.102 nan 8.280 nan 0.000 0.529 235 V N -2.411 117.647 119.914 0.240 0.000 2.469 235 V HA -0.241 3.879 4.120 0.000 0.000 0.251 235 V C 1.632 177.813 176.094 0.145 0.000 1.064 235 V CA 2.279 64.681 62.300 0.171 0.000 1.066 235 V CB -0.153 31.735 31.823 0.108 0.000 0.667 235 V HN 0.188 nan 8.190 nan 0.000 0.461 236 D N -0.747 119.746 120.400 0.155 0.000 2.123 236 D HA -0.145 4.495 4.640 0.000 0.000 0.200 236 D C 1.648 178.042 176.300 0.156 0.000 0.976 236 D CA 1.689 55.761 54.000 0.121 0.000 0.831 236 D CB -0.350 40.518 40.800 0.113 0.000 0.974 236 D HN 0.740 nan 8.370 nan 0.000 0.469 237 W N 1.780 123.137 121.300 0.095 0.000 2.355 237 W HA -0.115 4.545 4.660 0.000 0.000 0.309 237 W C 2.088 178.615 176.519 0.015 0.000 1.206 237 W CA 1.183 58.583 57.345 0.092 0.000 1.284 237 W CB -0.432 29.185 29.460 0.262 0.000 1.145 237 W HN -0.146 nan 8.180 nan 0.000 0.502 238 I N 0.261 120.938 120.570 0.178 0.000 2.264 238 I HA -0.308 3.862 4.170 0.000 0.000 0.248 238 I C 2.381 178.316 176.117 -0.304 0.000 1.111 238 I CA 1.288 62.517 61.300 -0.119 0.000 1.382 238 I CB -0.847 37.200 38.000 0.079 0.000 1.060 238 I HN 0.101 nan 8.210 nan 0.000 0.418 239 L N 0.995 122.117 121.223 -0.169 0.000 1.994 239 L HA -0.236 4.104 4.340 0.000 0.000 0.208 239 L C 2.509 179.229 176.870 -0.250 0.000 1.071 239 L CA 1.999 56.730 54.840 -0.181 0.000 0.745 239 L CB -0.787 41.221 42.059 -0.084 0.000 0.892 239 L HN 0.259 nan 8.230 nan 0.000 0.431 240 E N -0.700 119.356 120.200 -0.240 0.000 2.097 240 E HA -0.264 4.086 4.350 0.000 0.000 0.196 240 E C 1.785 178.163 176.600 -0.370 0.000 1.000 240 E CA 1.342 57.589 56.400 -0.255 0.000 0.804 240 E CB 0.058 29.629 29.700 -0.215 0.000 0.740 240 E HN 0.362 nan 8.360 nan 0.000 0.454 241 K N -0.250 119.786 120.400 -0.607 0.000 2.296 241 K HA -0.034 4.286 4.320 0.000 0.000 0.200 241 K C 2.079 178.299 176.600 -0.633 0.000 1.048 241 K CA 1.464 57.350 56.287 -0.668 0.000 0.966 241 K CB -0.094 31.752 32.500 -1.090 0.000 0.754 241 K HN 0.328 nan 8.250 nan 0.000 0.466 242 T N -1.655 112.452 114.554 -0.745 0.000 3.086 242 T HA 0.123 4.474 4.350 0.000 0.000 0.250 242 T C 0.665 175.166 174.700 -0.332 0.000 1.074 242 T CA -0.226 61.305 62.100 -0.948 0.000 0.988 242 T CB 0.279 68.336 68.868 -1.352 0.000 0.988 242 T HN -0.177 nan 8.240 nan 0.000 0.530 243 Q N 1.994 121.657 119.800 -0.229 0.000 2.361 243 Q HA 0.625 4.965 4.340 0.000 0.000 0.250 243 Q C 0.449 176.428 176.000 -0.034 0.000 1.023 243 Q CA -0.205 55.541 55.803 -0.096 0.000 0.915 243 Q CB 1.169 29.847 28.738 -0.101 0.000 1.238 243 Q HN 0.605 nan 8.270 nan 0.000 0.451 244 A N 0.000 122.839 122.820 0.031 0.000 2.254 244 A HA 0.000 4.320 4.320 0.000 0.000 0.244 244 A CA 0.000 52.064 52.037 0.045 0.000 0.836 244 A CB 0.000 19.036 19.000 0.060 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486