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 2q76_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLEQSGAE LMKPGASVKI ScKATGYTFT TYWIEWIKQR PGHSLEWIGE DATA SEQUENCE ILPGSDSTYY NEKVKGKVTF TADASSNTAY MQLSSLTSED SAVYYcARGD DATA SEQUENCE GFYVYWGQGT TLTVSSASTT PPSVYPLAPG XXXQTNSMVT LGcLVKGYFP DATA SEQUENCE EPVTVTWNSG SLSSGVHTFP AVLQSDLYTL SSSVTVPSSP WPSETVTcNV DATA SEQUENCE AHPASSTKVD KKIVPR 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.547 176.600 -0.088 0.000 1.382 1 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 1 E CB 0.000 29.694 29.700 -0.009 0.000 0.812 2 V N 2.155 121.937 119.914 -0.219 0.000 2.583 2 V HA 0.400 4.520 4.120 -0.000 0.000 0.287 2 V C 0.103 176.022 176.094 -0.292 0.000 1.051 2 V CA 0.415 62.468 62.300 -0.410 0.000 1.010 2 V CB 1.454 32.596 31.823 -1.135 0.000 0.988 2 V HN 0.121 nan 8.190 nan 0.000 0.478 3 Q N 3.584 123.294 119.800 -0.150 0.000 2.327 3 Q HA 0.484 4.824 4.340 -0.000 0.000 0.265 3 Q C -2.255 173.735 176.000 -0.016 0.000 0.993 3 Q CA -0.794 54.987 55.803 -0.036 0.000 0.885 3 Q CB 1.956 30.690 28.738 -0.007 0.000 1.379 3 Q HN 0.560 nan 8.270 nan 0.000 0.408 4 L N 3.017 124.262 121.223 0.037 0.000 2.282 4 L HA 0.473 4.813 4.340 -0.000 0.000 0.288 4 L C -0.501 176.385 176.870 0.027 0.000 1.033 4 L CA -0.129 54.724 54.840 0.022 0.000 0.807 4 L CB 1.539 43.620 42.059 0.036 0.000 1.209 4 L HN 0.599 nan 8.230 nan 0.000 0.423 5 E N 2.685 122.881 120.200 -0.007 0.000 2.145 5 E HA 0.444 4.794 4.350 -0.000 0.000 0.270 5 E C -1.131 175.477 176.600 0.013 0.000 0.906 5 E CA -0.432 55.972 56.400 0.007 0.000 0.761 5 E CB 0.973 30.662 29.700 -0.018 0.000 1.116 5 E HN 0.525 nan 8.360 nan 0.000 0.408 6 Q N 1.685 121.517 119.800 0.054 0.000 2.195 6 Q HA 0.487 4.827 4.340 -0.000 0.000 0.250 6 Q C -0.211 175.833 176.000 0.073 0.000 0.988 6 Q CA -1.081 54.773 55.803 0.085 0.000 0.911 6 Q CB 1.549 30.370 28.738 0.138 0.000 1.258 6 Q HN 0.735 nan 8.270 nan 0.000 0.475 7 S N -0.418 115.338 115.700 0.092 0.000 2.608 7 S HA 0.463 4.933 4.470 -0.000 0.000 0.261 7 S C 0.485 175.123 174.600 0.063 0.000 1.314 7 S CA -0.566 57.678 58.200 0.073 0.000 0.992 7 S CB 0.639 63.893 63.200 0.090 0.000 0.935 7 S HN 0.712 nan 8.310 nan 0.000 0.564 8 G N -0.290 108.534 108.800 0.040 0.000 2.553 8 G HA2 0.517 4.476 3.960 -0.000 0.000 0.278 8 G HA3 0.517 4.476 3.960 -0.000 0.000 0.278 8 G C 0.161 175.074 174.900 0.022 0.000 1.349 8 G CA -0.615 44.499 45.100 0.023 0.000 1.037 8 G HN 1.222 nan 8.290 nan 0.000 0.508 9 A N -0.475 122.346 122.820 0.002 0.000 2.540 9 A HA 0.436 4.756 4.320 -0.000 0.000 0.239 9 A C 0.259 177.842 177.584 -0.003 0.000 1.061 9 A CA 0.428 52.462 52.037 -0.005 0.000 0.758 9 A CB 0.100 19.078 19.000 -0.037 0.000 0.991 9 A HN 0.487 nan 8.150 nan 0.000 0.502 10 E N 0.655 120.863 120.200 0.013 0.000 2.266 10 E HA 0.503 4.853 4.350 -0.000 0.000 0.268 10 E C -1.563 175.049 176.600 0.020 0.000 0.879 10 E CA -0.739 55.669 56.400 0.015 0.000 0.762 10 E CB 2.130 31.843 29.700 0.022 0.000 1.199 10 E HN 0.499 nan 8.360 nan 0.000 0.422 11 L N 3.410 124.646 121.223 0.023 0.000 2.349 11 L HA 0.554 4.893 4.340 -0.000 0.000 0.278 11 L C -1.322 175.588 176.870 0.066 0.000 0.996 11 L CA -0.168 54.703 54.840 0.051 0.000 0.825 11 L CB 1.085 43.174 42.059 0.050 0.000 1.243 11 L HN 0.431 nan 8.230 nan 0.000 0.412 12 M N 3.735 123.382 119.600 0.080 0.000 2.575 12 M HA 0.484 4.963 4.480 -0.000 0.000 0.284 12 M C -0.827 175.518 176.300 0.075 0.000 1.253 12 M CA -0.876 54.461 55.300 0.062 0.000 0.861 12 M CB 2.462 35.081 32.600 0.033 0.000 1.733 12 M HN 0.402 nan 8.290 nan 0.000 0.462 13 K N 2.065 122.499 120.400 0.056 0.000 2.154 13 K HA 0.503 4.823 4.320 -0.000 0.000 0.264 13 K C -2.417 174.205 176.600 0.036 0.000 1.008 13 K CA -1.711 54.606 56.287 0.050 0.000 0.937 13 K CB -0.193 32.327 32.500 0.034 0.000 1.002 13 K HN 0.342 nan 8.250 nan 0.000 0.469 14 P HA -0.013 nan 4.420 nan 0.000 0.269 14 P C 0.666 177.973 177.300 0.012 0.000 1.209 14 P CA 0.543 63.658 63.100 0.026 0.000 0.776 14 P CB 0.507 32.222 31.700 0.025 0.000 0.876 15 G N 0.962 109.764 108.800 0.004 0.000 2.268 15 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.240 15 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.240 15 G C 0.482 175.375 174.900 -0.012 0.000 1.010 15 G CA 0.278 45.374 45.100 -0.006 0.000 0.618 15 G HN 0.880 nan 8.290 nan 0.000 0.516 16 A N -0.219 122.596 122.820 -0.007 0.000 2.275 16 A HA 0.855 5.175 4.320 -0.000 0.000 0.282 16 A C 0.681 178.248 177.584 -0.027 0.000 1.275 16 A CA 1.018 53.046 52.037 -0.014 0.000 0.842 16 A CB 0.612 19.611 19.000 -0.002 0.000 1.280 16 A HN 1.172 nan 8.150 nan 0.000 0.508 17 S N -2.319 113.360 115.700 -0.035 0.000 2.599 17 S HA 0.661 5.131 4.470 -0.000 0.000 0.294 17 S C -1.144 173.423 174.600 -0.055 0.000 1.094 17 S CA -0.461 57.706 58.200 -0.056 0.000 0.931 17 S CB 1.704 64.863 63.200 -0.067 0.000 1.093 17 S HN 1.265 nan 8.310 nan 0.000 0.488 18 V N 1.655 121.522 119.914 -0.079 0.000 2.888 18 V HA 0.684 4.804 4.120 -0.000 0.000 0.309 18 V C -1.605 174.429 176.094 -0.100 0.000 1.114 18 V CA -0.676 61.580 62.300 -0.074 0.000 0.940 18 V CB 2.080 33.861 31.823 -0.071 0.000 1.021 18 V HN 0.850 nan 8.190 nan 0.000 0.426 19 K N 5.889 126.251 120.400 -0.063 0.000 2.413 19 K HA 0.667 4.987 4.320 -0.000 0.000 0.257 19 K C -1.408 175.206 176.600 0.024 0.000 0.946 19 K CA -0.596 55.666 56.287 -0.042 0.000 0.823 19 K CB 1.527 34.008 32.500 -0.032 0.000 1.109 19 K HN 0.707 nan 8.250 nan 0.000 0.427 20 I N 3.587 124.153 120.570 -0.006 0.000 2.377 20 I HA 0.192 4.362 4.170 -0.000 0.000 0.293 20 I C 0.164 176.400 176.117 0.198 0.000 0.987 20 I CA -0.633 60.707 61.300 0.067 0.000 1.185 20 I CB 1.887 39.886 38.000 -0.001 0.000 1.341 20 I HN 0.667 nan 8.210 nan 0.000 0.455 21 S N 4.669 120.501 115.700 0.220 0.000 2.654 21 S HA 0.588 5.057 4.470 -0.000 0.000 0.283 21 S C -0.602 174.092 174.600 0.156 0.000 1.180 21 S CA -0.701 57.538 58.200 0.065 0.000 1.021 21 S CB 1.945 65.129 63.200 -0.027 0.000 1.018 21 S HN 0.756 nan 8.310 nan 0.000 0.532 22 c N 2.469 121.079 118.600 0.016 0.000 2.679 22 c HA 0.597 5.167 4.570 -0.000 0.000 0.354 22 c C -0.665 173.356 174.090 -0.115 0.000 1.067 22 c CA -0.568 55.758 56.329 -0.004 0.000 1.317 22 c CB -0.208 42.258 42.510 -0.073 0.000 1.843 22 c HN 1.074 nan 8.230 nan 0.000 0.459 23 K N 4.210 124.526 120.400 -0.140 0.000 2.213 23 K HA 0.764 5.084 4.320 -0.000 0.000 0.270 23 K C -0.235 176.242 176.600 -0.205 0.000 1.002 23 K CA -0.110 56.036 56.287 -0.236 0.000 0.868 23 K CB 1.361 33.734 32.500 -0.210 0.000 1.093 23 K HN 0.821 nan 8.250 nan 0.000 0.454 24 A N 3.162 125.791 122.820 -0.318 0.000 2.304 24 A HA 0.542 4.861 4.320 -0.000 0.000 0.323 24 A C -0.815 176.546 177.584 -0.371 0.000 1.195 24 A CA -0.460 51.438 52.037 -0.232 0.000 0.826 24 A CB 1.302 20.270 19.000 -0.052 0.000 1.184 24 A HN 0.694 nan 8.150 nan 0.000 0.496 25 T N 0.491 114.886 114.554 -0.266 0.000 2.900 25 T HA 0.664 5.014 4.350 -0.000 0.000 0.295 25 T C 0.803 175.381 174.700 -0.203 0.000 1.044 25 T CA 0.427 62.374 62.100 -0.254 0.000 0.995 25 T CB 1.713 70.482 68.868 -0.164 0.000 1.072 25 T HN 2.060 nan 8.240 nan 0.000 0.473 26 G N 1.294 109.985 108.800 -0.182 0.000 2.184 26 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.206 26 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.206 26 G C -0.281 174.634 174.900 0.025 0.000 0.995 26 G CA 0.383 45.436 45.100 -0.079 0.000 0.651 26 G HN 1.184 nan 8.290 nan 0.000 0.511 27 Y N -2.133 118.109 120.300 -0.096 0.000 2.750 27 Y HA 0.688 5.238 4.550 -0.001 0.000 0.335 27 Y C -0.054 175.873 175.900 0.045 0.000 1.252 27 Y CA -0.784 57.288 58.100 -0.048 0.000 1.064 27 Y CB 0.313 38.670 38.460 -0.170 0.000 1.321 27 Y HN 0.092 nan 8.280 nan 0.000 0.451 28 T N 3.774 118.500 114.554 0.286 0.000 2.961 28 T HA 0.053 4.402 4.350 -0.000 0.000 0.270 28 T C 0.810 175.684 174.700 0.291 0.000 0.926 28 T CA 0.271 62.496 62.100 0.209 0.000 1.112 28 T CB -0.798 68.203 68.868 0.221 0.000 0.926 28 T HN 0.680 nan 8.240 nan 0.000 0.612 29 F N 3.400 123.239 119.950 -0.186 0.000 2.082 29 F HA -0.312 4.215 4.527 -0.001 0.000 0.298 29 F C 2.569 178.434 175.800 0.108 0.000 1.091 29 F CA 1.861 59.767 58.000 -0.156 0.000 1.230 29 F CB -0.120 38.758 39.000 -0.203 0.000 0.983 29 F HN 0.560 nan 8.300 nan 0.000 0.485 30 T N -3.450 111.095 114.554 -0.015 0.000 3.215 30 T HA -0.019 4.330 4.350 -0.000 0.000 0.254 30 T C 1.151 175.801 174.700 -0.084 0.000 1.149 30 T CA 0.793 62.803 62.100 -0.150 0.000 1.042 30 T CB -0.824 68.004 68.868 -0.068 0.000 0.966 30 T HN 0.459 nan 8.240 nan 0.000 0.534 31 T N -2.381 112.217 114.554 0.073 0.000 3.054 31 T HA 0.351 4.700 4.350 -0.000 0.000 0.255 31 T C -0.362 174.266 174.700 -0.121 0.000 1.035 31 T CA -0.528 61.568 62.100 -0.007 0.000 0.941 31 T CB -0.307 68.577 68.868 0.027 0.000 1.026 31 T HN 0.403 nan 8.240 nan 0.000 0.533 32 Y N -0.527 119.757 120.300 -0.027 0.000 2.492 32 Y HA 0.583 5.132 4.550 -0.001 0.000 0.346 32 Y C -0.728 175.138 175.900 -0.056 0.000 0.997 32 Y CA -2.373 55.721 58.100 -0.010 0.000 1.025 32 Y CB 1.027 39.435 38.460 -0.087 0.000 1.263 32 Y HN 0.095 nan 8.280 nan 0.000 0.454 33 W N 3.446 124.762 121.300 0.026 0.000 2.150 33 W HA 0.415 5.075 4.660 -0.001 0.000 0.341 33 W C -0.487 175.986 176.519 -0.077 0.000 1.276 33 W CA -0.174 57.146 57.345 -0.042 0.000 1.238 33 W CB 0.396 29.841 29.460 -0.024 0.000 1.128 33 W HN 0.117 nan 8.180 nan 0.000 0.581 34 I N 3.256 123.865 120.570 0.066 0.000 2.362 34 I HA 0.159 4.328 4.170 -0.000 0.000 0.289 34 I C 0.030 175.982 176.117 -0.276 0.000 0.994 34 I CA -1.146 60.073 61.300 -0.136 0.000 1.158 34 I CB 0.961 38.870 38.000 -0.153 0.000 1.315 34 I HN 0.350 nan 8.210 nan 0.000 0.451 35 E N 5.207 125.149 120.200 -0.429 0.000 2.242 35 E HA 0.314 4.664 4.350 -0.000 0.000 0.275 35 E C -1.383 174.768 176.600 -0.748 0.000 1.002 35 E CA -0.352 55.771 56.400 -0.462 0.000 0.841 35 E CB 1.651 31.052 29.700 -0.497 0.000 1.109 35 E HN 0.357 nan 8.360 nan 0.000 0.394 36 W N 1.984 123.046 121.300 -0.396 0.000 2.600 36 W HA 0.504 5.164 4.660 -0.000 0.000 0.325 36 W C -0.190 176.279 176.519 -0.084 0.000 1.034 36 W CA -0.374 56.860 57.345 -0.185 0.000 1.226 36 W CB 1.098 30.485 29.460 -0.123 0.000 1.379 36 W HN 0.230 nan 8.180 nan 0.000 0.466 37 I N 3.179 123.946 120.570 0.328 0.000 2.545 37 I HA 0.342 4.512 4.170 -0.000 0.000 0.292 37 I C -0.340 176.034 176.117 0.428 0.000 1.040 37 I CA -1.309 60.211 61.300 0.367 0.000 1.068 37 I CB 2.086 40.312 38.000 0.377 0.000 1.251 37 I HN 0.237 nan 8.210 nan 0.000 0.424 38 K N 5.811 126.394 120.400 0.304 0.000 2.182 38 K HA 0.518 4.838 4.320 -0.000 0.000 0.262 38 K C -1.168 175.481 176.600 0.081 0.000 0.957 38 K CA -0.510 55.805 56.287 0.046 0.000 0.842 38 K CB 1.823 34.343 32.500 0.035 0.000 1.099 38 K HN 0.656 nan 8.250 nan 0.000 0.438 39 Q N 4.145 123.923 119.800 -0.038 0.000 2.263 39 Q HA 0.292 4.632 4.340 -0.000 0.000 0.266 39 Q C -1.262 174.716 176.000 -0.036 0.000 1.002 39 Q CA -0.775 55.066 55.803 0.064 0.000 0.790 39 Q CB 1.564 30.428 28.738 0.209 0.000 1.272 39 Q HN 0.599 nan 8.270 nan 0.000 0.435 40 R N 2.793 123.302 120.500 0.016 0.000 2.607 40 R HA 0.486 4.825 4.340 -0.000 0.000 0.261 40 R C -2.250 173.921 176.300 -0.214 0.000 1.051 40 R CA -1.986 54.075 56.100 -0.064 0.000 1.110 40 R CB 0.563 30.902 30.300 0.065 0.000 1.158 40 R HN 0.529 nan 8.270 nan 0.000 0.543 41 P HA -0.130 nan 4.420 nan 0.000 0.255 41 P C 0.324 177.350 177.300 -0.458 0.000 1.161 41 P CA 0.958 63.868 63.100 -0.317 0.000 0.768 41 P CB -0.053 31.504 31.700 -0.239 0.000 0.746 42 G N 2.254 110.960 108.800 -0.156 0.000 2.361 42 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.294 42 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.294 42 G C 0.059 175.045 174.900 0.142 0.000 1.004 42 G CA 0.365 45.455 45.100 -0.017 0.000 0.870 42 G HN 0.763 nan 8.290 nan 0.000 0.510 43 H N -1.401 117.697 119.070 0.046 0.000 2.858 43 H HA 0.673 5.229 4.556 -0.000 0.000 0.318 43 H C 0.568 175.932 175.328 0.061 0.000 1.419 43 H CA -0.419 55.659 56.048 0.050 0.000 1.373 43 H CB 1.404 31.197 29.762 0.051 0.000 1.915 43 H HN 0.200 nan 8.280 nan 0.000 0.704 44 S N -0.152 115.675 115.700 0.212 0.000 2.661 44 S HA 0.298 4.768 4.470 -0.000 0.000 0.265 44 S C -0.450 174.255 174.600 0.176 0.000 1.225 44 S CA -0.741 57.551 58.200 0.153 0.000 0.986 44 S CB 0.187 63.457 63.200 0.116 0.000 1.008 44 S HN 0.297 nan 8.310 nan 0.000 0.565 45 L N 1.907 123.241 121.223 0.184 0.000 2.312 45 L HA 0.503 4.843 4.340 -0.000 0.000 0.281 45 L C -0.031 176.991 176.870 0.253 0.000 1.070 45 L CA -0.127 54.858 54.840 0.241 0.000 0.805 45 L CB 1.068 43.298 42.059 0.286 0.000 1.174 45 L HN 0.647 nan 8.230 nan 0.000 0.434 46 E N 2.160 122.523 120.200 0.272 0.000 2.191 46 E HA 0.121 4.471 4.350 -0.000 0.000 0.263 46 E C -1.513 175.307 176.600 0.368 0.000 0.881 46 E CA -0.704 55.868 56.400 0.287 0.000 0.757 46 E CB 1.839 31.675 29.700 0.228 0.000 1.147 46 E HN 0.418 nan 8.360 nan 0.000 0.414 47 W N 5.551 126.967 121.300 0.193 0.000 2.446 47 W HA 0.171 4.831 4.660 -0.000 0.000 0.316 47 W C 0.164 176.828 176.519 0.243 0.000 1.376 47 W CA -0.064 57.393 57.345 0.187 0.000 1.300 47 W CB 0.280 29.822 29.460 0.137 0.000 1.351 47 W HN 0.656 nan 8.180 nan 0.000 0.530 48 I N 5.306 125.845 120.570 -0.051 0.000 2.716 48 I HA 0.200 4.370 4.170 -0.000 0.000 0.259 48 I C 1.529 177.527 176.117 -0.199 0.000 1.172 48 I CA 1.074 62.397 61.300 0.038 0.000 1.478 48 I CB -0.593 37.582 38.000 0.292 0.000 1.104 48 I HN 0.628 nan 8.210 nan 0.000 0.439 49 G N 1.144 109.345 108.800 -1.000 0.000 2.339 49 G HA2 0.169 4.129 3.960 -0.000 0.000 0.275 49 G HA3 0.169 4.129 3.960 -0.000 0.000 0.275 49 G C -1.607 172.783 174.900 -0.850 0.000 1.323 49 G CA -0.469 43.975 45.100 -1.094 0.000 0.927 49 G HN 0.299 nan 8.290 nan 0.000 0.486 50 E N -1.579 118.415 120.200 -0.343 0.000 2.423 50 E HA 0.754 5.103 4.350 -0.000 0.000 0.280 50 E C -1.443 175.227 176.600 0.116 0.000 1.030 50 E CA -1.091 55.233 56.400 -0.126 0.000 0.812 50 E CB 2.620 32.479 29.700 0.265 0.000 1.313 50 E HN 1.152 nan 8.360 nan 0.000 0.456 51 I N 1.349 122.018 120.570 0.166 0.000 2.722 51 I HA 0.363 4.533 4.170 -0.000 0.000 0.295 51 I C -1.894 174.078 176.117 -0.242 0.000 1.161 51 I CA -1.423 59.919 61.300 0.070 0.000 1.032 51 I CB 2.054 40.089 38.000 0.059 0.000 1.244 51 I HN 0.645 nan 8.210 nan 0.000 0.421 52 L N 9.511 130.251 121.223 -0.806 0.000 2.288 52 L HA 0.608 4.948 4.340 -0.000 0.000 0.283 52 L C -2.415 174.113 176.870 -0.571 0.000 1.072 52 L CA -1.989 52.206 54.840 -1.075 0.000 0.862 52 L CB 0.328 41.376 42.059 -1.685 0.000 1.245 52 L HN 0.329 nan 8.230 nan 0.000 0.432 53 P HA 0.138 nan 4.420 nan 0.000 0.261 53 P C 0.782 177.890 177.300 -0.319 0.000 1.165 53 P CA 1.270 64.085 63.100 -0.475 0.000 0.759 53 P CB 0.532 31.530 31.700 -1.171 0.000 0.772 54 G N 2.307 111.016 108.800 -0.152 0.000 2.176 54 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.253 54 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.253 54 G C 0.792 175.632 174.900 -0.099 0.000 0.979 54 G CA 0.558 45.605 45.100 -0.089 0.000 0.641 54 G HN 0.673 nan 8.290 nan 0.000 0.530 55 S N -0.874 114.736 115.700 -0.149 0.000 2.649 55 S HA 0.327 4.797 4.470 -0.000 0.000 0.246 55 S C 0.772 175.316 174.600 -0.094 0.000 1.057 55 S CA 1.079 59.200 58.200 -0.132 0.000 1.051 55 S CB 0.512 63.588 63.200 -0.206 0.000 1.018 55 S HN 0.498 nan 8.310 nan 0.000 0.569 56 D N 1.364 121.714 120.400 -0.084 0.000 3.039 56 D HA -0.124 4.515 4.640 -0.000 0.000 0.222 56 D C -0.649 175.650 176.300 -0.003 0.000 1.179 56 D CA 1.187 55.179 54.000 -0.013 0.000 0.880 56 D CB -1.840 38.973 40.800 0.022 0.000 1.115 56 D HN 0.502 nan 8.370 nan 0.000 0.416 57 S N 0.038 115.683 115.700 -0.092 0.000 2.545 57 S HA 0.528 4.998 4.470 -0.000 0.000 0.275 57 S C 0.732 175.377 174.600 0.075 0.000 1.299 57 S CA 0.032 58.225 58.200 -0.012 0.000 1.048 57 S CB 1.857 65.004 63.200 -0.089 0.000 0.938 57 S HN 0.377 nan 8.310 nan 0.000 0.496 58 T N 0.400 115.102 114.554 0.247 0.000 2.843 58 T HA 0.617 4.967 4.350 -0.000 0.000 0.302 58 T C -1.499 173.337 174.700 0.227 0.000 1.232 58 T CA -0.737 61.518 62.100 0.259 0.000 1.009 58 T CB 1.245 70.127 68.868 0.022 0.000 1.254 58 T HN 0.544 nan 8.240 nan 0.000 0.504 59 Y N 0.932 121.230 120.300 -0.004 0.000 2.354 59 Y HA 0.603 5.153 4.550 -0.000 0.000 0.330 59 Y C -1.987 173.802 175.900 -0.186 0.000 1.011 59 Y CA -1.181 56.922 58.100 0.006 0.000 1.099 59 Y CB 1.435 39.992 38.460 0.161 0.000 1.179 59 Y HN 0.765 nan 8.280 nan 0.000 0.442 60 Y N 4.531 124.869 120.300 0.063 0.000 2.341 60 Y HA 0.295 4.845 4.550 -0.000 0.000 0.337 60 Y C 0.452 176.434 175.900 0.136 0.000 1.014 60 Y CA -0.699 57.452 58.100 0.085 0.000 1.111 60 Y CB 1.556 39.969 38.460 -0.078 0.000 1.194 60 Y HN 0.710 nan 8.280 nan 0.000 0.462 61 N N 1.082 119.977 118.700 0.325 0.000 2.240 61 N HA 0.072 4.812 4.740 -0.000 0.000 0.240 61 N C -1.140 174.513 175.510 0.239 0.000 1.277 61 N CA -0.276 52.981 53.050 0.345 0.000 0.873 61 N CB 0.344 39.122 38.487 0.486 0.000 1.222 61 N HN 0.644 nan 8.380 nan 0.000 0.507 62 E N -0.009 120.301 120.200 0.183 0.000 2.390 62 E HA 0.094 4.444 4.350 -0.000 0.000 0.261 62 E C 1.064 177.731 176.600 0.111 0.000 1.076 62 E CA -0.411 56.072 56.400 0.138 0.000 0.905 62 E CB 1.241 30.989 29.700 0.080 0.000 0.984 62 E HN 0.023 nan 8.360 nan 0.000 0.427 63 K N 1.217 121.681 120.400 0.106 0.000 1.977 63 K HA -0.132 4.187 4.320 -0.000 0.000 0.218 63 K C 0.501 177.132 176.600 0.053 0.000 1.051 63 K CA 1.698 58.037 56.287 0.086 0.000 0.953 63 K CB -0.204 32.347 32.500 0.084 0.000 0.727 63 K HN 0.544 nan 8.250 nan 0.000 0.445 64 V N 1.492 121.426 119.914 0.033 0.000 2.385 64 V HA 0.301 4.420 4.120 -0.000 0.000 0.269 64 V C -0.593 175.485 176.094 -0.026 0.000 1.043 64 V CA -1.118 61.186 62.300 0.006 0.000 0.906 64 V CB 1.036 32.860 31.823 0.001 0.000 0.995 64 V HN 0.070 nan 8.190 nan 0.000 0.467 65 K N 4.040 124.419 120.400 -0.034 0.000 2.414 65 K HA 0.543 4.862 4.320 -0.000 0.000 0.272 65 K C 1.312 177.839 176.600 -0.122 0.000 0.993 65 K CA 0.839 57.080 56.287 -0.077 0.000 0.964 65 K CB 0.411 32.876 32.500 -0.058 0.000 0.925 65 K HN 1.429 nan 8.250 nan 0.000 0.487 66 G N 1.629 110.305 108.800 -0.207 0.000 2.199 66 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.254 66 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.254 66 G C 0.783 175.543 174.900 -0.234 0.000 0.982 66 G CA 0.480 45.438 45.100 -0.236 0.000 0.632 66 G HN 0.545 nan 8.290 nan 0.000 0.529 67 K N -0.381 119.898 120.400 -0.202 0.000 2.361 67 K HA 0.320 4.640 4.320 -0.000 0.000 0.196 67 K C 0.583 177.040 176.600 -0.239 0.000 1.039 67 K CA 0.716 56.897 56.287 -0.176 0.000 1.001 67 K CB 0.869 33.304 32.500 -0.109 0.000 0.795 67 K HN 0.329 nan 8.250 nan 0.000 0.495 68 V N 1.678 121.390 119.914 -0.336 0.000 2.448 68 V HA 0.231 4.351 4.120 -0.000 0.000 0.295 68 V C -0.331 175.380 176.094 -0.638 0.000 1.025 68 V CA -0.592 61.447 62.300 -0.434 0.000 0.859 68 V CB 1.823 33.416 31.823 -0.384 0.000 0.988 68 V HN -0.006 nan 8.190 nan 0.000 0.431 69 T N 5.342 119.596 114.554 -0.500 0.000 2.879 69 T HA 0.654 5.004 4.350 -0.000 0.000 0.290 69 T C -0.933 173.640 174.700 -0.211 0.000 0.993 69 T CA -0.207 61.688 62.100 -0.341 0.000 0.975 69 T CB 0.843 69.582 68.868 -0.216 0.000 0.981 69 T HN 0.257 nan 8.240 nan 0.000 0.439 70 F N 2.557 122.645 119.950 0.231 0.000 2.421 70 F HA 0.696 5.223 4.527 -0.000 0.000 0.337 70 F C 1.162 177.038 175.800 0.127 0.000 1.105 70 F CA -0.823 57.231 58.000 0.090 0.000 1.049 70 F CB 1.615 40.661 39.000 0.077 0.000 1.139 70 F HN 0.564 nan 8.300 nan 0.000 0.479 71 T N -0.581 114.190 114.554 0.362 0.000 2.838 71 T HA 0.964 5.314 4.350 -0.000 0.000 0.292 71 T C -1.097 173.826 174.700 0.371 0.000 1.113 71 T CA -1.016 61.256 62.100 0.287 0.000 1.008 71 T CB 1.984 70.968 68.868 0.193 0.000 1.259 71 T HN 0.969 nan 8.240 nan 0.000 0.520 72 A N 0.464 123.475 122.820 0.319 0.000 2.589 72 A HA 0.668 4.988 4.320 -0.000 0.000 0.296 72 A C -1.915 175.867 177.584 0.330 0.000 1.062 72 A CA -0.692 51.564 52.037 0.365 0.000 0.686 72 A CB 1.861 21.001 19.000 0.234 0.000 1.282 72 A HN 0.824 nan 8.150 nan 0.000 0.404 73 D N 1.987 122.618 120.400 0.384 0.000 2.446 73 D HA 0.543 5.182 4.640 -0.000 0.000 0.251 73 D C 0.997 177.456 176.300 0.265 0.000 1.137 73 D CA 0.289 54.450 54.000 0.268 0.000 0.890 73 D CB 1.531 42.485 40.800 0.256 0.000 1.071 73 D HN 0.602 nan 8.370 nan 0.000 0.528 74 A N 2.726 125.707 122.820 0.268 0.000 2.070 74 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 74 A C 2.050 179.715 177.584 0.134 0.000 1.159 74 A CA 1.568 53.786 52.037 0.301 0.000 0.656 74 A CB -0.124 18.987 19.000 0.185 0.000 0.800 74 A HN 0.482 nan 8.150 nan 0.000 0.453 75 S N 0.038 115.787 115.700 0.081 0.000 2.428 75 S HA -0.085 4.384 4.470 -0.000 0.000 0.230 75 S C 1.758 176.346 174.600 -0.021 0.000 1.014 75 S CA 1.763 59.980 58.200 0.028 0.000 0.957 75 S CB -0.299 62.920 63.200 0.032 0.000 0.784 75 S HN 0.858 nan 8.310 nan 0.000 0.499 76 S N -0.133 115.540 115.700 -0.043 0.000 2.650 76 S HA 0.342 4.812 4.470 -0.000 0.000 0.240 76 S C 0.254 174.670 174.600 -0.306 0.000 1.007 76 S CA -0.135 57.997 58.200 -0.114 0.000 0.984 76 S CB -0.825 62.353 63.200 -0.037 0.000 0.910 76 S HN 0.647 nan 8.310 nan 0.000 0.509 77 N N 0.970 119.375 118.700 -0.492 0.000 2.721 77 N HA -0.126 4.614 4.740 -0.000 0.000 0.249 77 N C -1.141 173.482 175.510 -1.478 0.000 1.072 77 N CA 0.963 53.202 53.050 -1.352 0.000 0.710 77 N CB -1.173 36.786 38.487 -0.879 0.000 0.993 77 N HN 0.473 nan 8.380 nan 0.000 0.547 78 T N -0.025 114.071 114.554 -0.763 0.000 2.848 78 T HA 0.684 5.033 4.350 -0.000 0.000 0.285 78 T C -0.123 174.533 174.700 -0.074 0.000 0.995 78 T CA -0.443 61.403 62.100 -0.425 0.000 0.970 78 T CB 2.016 70.649 68.868 -0.392 0.000 0.976 78 T HN 0.286 nan 8.240 nan 0.000 0.441 79 A N 2.766 125.614 122.820 0.047 0.000 2.320 79 A HA 0.886 5.206 4.320 -0.000 0.000 0.334 79 A C -1.566 176.063 177.584 0.075 0.000 1.147 79 A CA -0.656 51.539 52.037 0.263 0.000 0.820 79 A CB 0.746 19.997 19.000 0.419 0.000 1.218 79 A HN 0.802 nan 8.150 nan 0.000 0.482 80 Y N -0.241 120.283 120.300 0.374 0.000 2.512 80 Y HA 0.644 5.194 4.550 -0.000 0.000 0.348 80 Y C -0.054 175.799 175.900 -0.079 0.000 0.990 80 Y CA -0.649 57.560 58.100 0.181 0.000 1.033 80 Y CB 2.382 40.892 38.460 0.084 0.000 1.259 80 Y HN 0.678 nan 8.280 nan 0.000 0.461 81 M N 3.430 122.837 119.600 -0.321 0.000 2.142 81 M HA 0.359 4.839 4.480 -0.000 0.000 0.299 81 M C -1.560 174.543 176.300 -0.329 0.000 0.960 81 M CA -0.512 54.451 55.300 -0.561 0.000 0.920 81 M CB 1.396 33.164 32.600 -1.388 0.000 1.541 81 M HN 0.829 nan 8.290 nan 0.000 0.429 82 Q N 4.737 124.393 119.800 -0.240 0.000 2.325 82 Q HA 0.496 4.836 4.340 -0.000 0.000 0.262 82 Q C -2.052 173.801 176.000 -0.246 0.000 0.968 82 Q CA -0.723 54.958 55.803 -0.203 0.000 0.877 82 Q CB 1.406 30.055 28.738 -0.149 0.000 1.253 82 Q HN 0.738 nan 8.270 nan 0.000 0.448 83 L N 3.404 124.489 121.223 -0.230 0.000 2.287 83 L HA 0.445 4.785 4.340 -0.000 0.000 0.287 83 L C -0.259 176.524 176.870 -0.144 0.000 1.022 83 L CA 0.080 54.795 54.840 -0.208 0.000 0.814 83 L CB 1.760 43.679 42.059 -0.233 0.000 1.217 83 L HN 0.766 nan 8.230 nan 0.000 0.420 84 S N 0.299 115.920 115.700 -0.130 0.000 2.689 84 S HA 0.699 5.169 4.470 -0.000 0.000 0.306 84 S C 0.256 174.812 174.600 -0.073 0.000 1.104 84 S CA -0.393 57.748 58.200 -0.097 0.000 0.973 84 S CB 1.574 64.711 63.200 -0.105 0.000 1.121 84 S HN 0.520 nan 8.310 nan 0.000 0.523 85 S N -0.073 115.594 115.700 -0.054 0.000 3.614 85 S HA -0.123 4.346 4.470 -0.000 0.000 0.360 85 S C 0.222 174.809 174.600 -0.023 0.000 1.023 85 S CA 0.291 58.469 58.200 -0.037 0.000 1.114 85 S CB -2.090 61.084 63.200 -0.043 0.000 0.907 85 S HN 0.646 nan 8.310 nan 0.000 0.470 86 L N 1.393 122.606 121.223 -0.018 0.000 2.514 86 L HA 0.241 4.581 4.340 -0.000 0.000 0.280 86 L C 1.236 178.117 176.870 0.019 0.000 1.223 86 L CA 0.788 55.630 54.840 0.003 0.000 0.864 86 L CB 0.268 42.331 42.059 0.007 0.000 1.118 86 L HN 0.587 nan 8.230 nan 0.000 0.494 87 T N -2.708 111.868 114.554 0.036 0.000 2.804 87 T HA 0.238 4.588 4.350 -0.000 0.000 0.290 87 T C 0.858 175.595 174.700 0.063 0.000 1.099 87 T CA -0.143 61.982 62.100 0.042 0.000 1.011 87 T CB 1.412 70.302 68.868 0.037 0.000 1.291 87 T HN 0.543 nan 8.240 nan 0.000 0.523 88 S N -0.027 115.710 115.700 0.062 0.000 2.419 88 S HA -0.125 4.345 4.470 -0.000 0.000 0.233 88 S C 1.397 176.049 174.600 0.087 0.000 1.016 88 S CA 0.857 59.102 58.200 0.076 0.000 0.974 88 S CB -0.726 62.513 63.200 0.064 0.000 0.786 88 S HN 0.705 nan 8.310 nan 0.000 0.492 89 E N 1.671 121.920 120.200 0.081 0.000 2.333 89 E HA -0.086 4.263 4.350 -0.000 0.000 0.198 89 E C 0.803 177.475 176.600 0.120 0.000 1.007 89 E CA 0.829 57.285 56.400 0.092 0.000 0.845 89 E CB -0.347 29.401 29.700 0.080 0.000 0.766 89 E HN 0.687 nan 8.360 nan 0.000 0.507 90 D N 0.371 120.851 120.400 0.134 0.000 2.354 90 D HA 0.016 4.656 4.640 -0.000 0.000 0.209 90 D C 0.076 176.529 176.300 0.254 0.000 1.015 90 D CA 0.172 54.298 54.000 0.210 0.000 0.867 90 D CB 0.222 41.116 40.800 0.157 0.000 0.933 90 D HN -0.122 nan 8.370 nan 0.000 0.520 91 S N 0.819 116.618 115.700 0.165 0.000 2.481 91 S HA 0.471 4.941 4.470 -0.000 0.000 0.282 91 S C 0.328 174.977 174.600 0.082 0.000 1.243 91 S CA -0.252 58.036 58.200 0.146 0.000 1.078 91 S CB 0.952 64.223 63.200 0.119 0.000 0.916 91 S HN 0.368 nan 8.310 nan 0.000 0.495 92 A N 3.187 126.034 122.820 0.045 0.000 2.415 92 A HA 0.571 4.890 4.320 -0.000 0.000 0.294 92 A C -1.415 176.041 177.584 -0.214 0.000 1.019 92 A CA -0.740 51.209 52.037 -0.148 0.000 0.603 92 A CB 0.459 19.266 19.000 -0.322 0.000 1.382 92 A HN 0.505 nan 8.150 nan 0.000 0.483 93 V N 0.923 120.656 119.914 -0.302 0.000 2.407 93 V HA 0.512 4.632 4.120 -0.000 0.000 0.278 93 V C -1.158 174.648 176.094 -0.481 0.000 1.037 93 V CA -0.003 62.115 62.300 -0.303 0.000 0.900 93 V CB 0.673 32.304 31.823 -0.320 0.000 0.983 93 V HN 0.641 nan 8.190 nan 0.000 0.459 94 Y N 4.085 124.297 120.300 -0.147 0.000 2.377 94 Y HA 0.644 5.194 4.550 -0.001 0.000 0.339 94 Y C -0.392 175.484 175.900 -0.039 0.000 1.011 94 Y CA -0.603 57.512 58.100 0.024 0.000 1.093 94 Y CB 1.506 40.075 38.460 0.181 0.000 1.201 94 Y HN 0.515 nan 8.280 nan 0.000 0.455 95 Y N 1.019 121.568 120.300 0.415 0.000 2.509 95 Y HA 0.574 5.123 4.550 -0.000 0.000 0.341 95 Y C -0.150 175.795 175.900 0.075 0.000 1.038 95 Y CA -1.243 57.040 58.100 0.305 0.000 1.089 95 Y CB 1.692 40.424 38.460 0.454 0.000 1.241 95 Y HN 0.652 nan 8.280 nan 0.000 0.468 96 c N 2.196 120.793 118.600 -0.006 0.000 2.493 96 c HA 0.981 5.551 4.570 -0.000 0.000 0.326 96 c C -0.645 173.185 174.090 -0.432 0.000 1.200 96 c CA -0.259 55.684 56.329 -0.642 0.000 1.739 96 c CB -0.340 41.721 42.510 -0.747 0.000 2.300 96 c HN 0.922 nan 8.230 nan 0.000 0.500 97 A N 4.890 127.322 122.820 -0.646 0.000 2.547 97 A HA 0.736 5.056 4.320 -0.000 0.000 0.297 97 A C -0.898 176.407 177.584 -0.464 0.000 1.056 97 A CA -0.621 51.015 52.037 -0.668 0.000 0.688 97 A CB 0.957 19.128 19.000 -1.382 0.000 1.282 97 A HN 1.007 nan 8.150 nan 0.000 0.400 98 R N 0.939 121.292 120.500 -0.245 0.000 2.543 98 R HA 0.404 4.744 4.340 -0.000 0.000 0.277 98 R C 0.592 176.849 176.300 -0.070 0.000 1.074 98 R CA 0.516 56.536 56.100 -0.132 0.000 1.076 98 R CB 0.706 30.910 30.300 -0.160 0.000 0.993 98 R HN 0.939 nan 8.270 nan 0.000 0.459 99 G N 3.035 111.860 108.800 0.041 0.000 2.519 99 G HA2 0.077 4.037 3.960 -0.000 0.000 0.306 99 G HA3 0.077 4.037 3.960 -0.000 0.000 0.306 99 G C -0.441 174.477 174.900 0.031 0.000 0.965 99 G CA -0.321 44.843 45.100 0.107 0.000 1.291 99 G HN 0.753 nan 8.290 nan 0.000 0.450 100 D N 2.125 122.425 120.400 -0.167 0.000 2.696 100 D HA 0.218 4.858 4.640 -0.000 0.000 0.269 100 D C 1.651 177.405 176.300 -0.909 0.000 1.319 100 D CA 0.517 54.208 54.000 -0.515 0.000 0.826 100 D CB 0.962 41.332 40.800 -0.717 0.000 1.086 100 D HN 0.622 nan 8.370 nan 0.000 0.481 101 G N 1.854 110.337 108.800 -0.528 0.000 4.754 101 G HA2 -0.348 3.611 3.960 -0.000 0.000 0.222 101 G HA3 -0.348 3.611 3.960 -0.000 0.000 0.222 101 G C 0.355 174.882 174.900 -0.620 0.000 1.377 101 G CA 0.620 45.420 45.100 -0.500 0.000 0.942 101 G HN 0.409 nan 8.290 nan 0.000 0.671 102 F N -0.295 119.430 119.950 -0.376 0.000 2.375 102 F HA 0.779 5.305 4.527 -0.000 0.000 0.317 102 F C 0.157 175.678 175.800 -0.464 0.000 1.124 102 F CA -1.787 55.920 58.000 -0.488 0.000 1.050 102 F CB 0.544 39.397 39.000 -0.244 0.000 1.314 102 F HN 0.160 nan 8.300 nan 0.000 0.511 103 Y N 0.915 121.327 120.300 0.187 0.000 2.464 103 Y HA 0.429 4.979 4.550 -0.000 0.000 0.326 103 Y C 0.571 176.585 175.900 0.190 0.000 0.969 103 Y CA -0.844 57.219 58.100 -0.062 0.000 1.270 103 Y CB 1.721 39.904 38.460 -0.461 0.000 1.103 103 Y HN 0.638 nan 8.280 nan 0.000 0.491 104 V N 4.138 124.194 119.914 0.237 0.000 2.949 104 V HA 0.070 4.190 4.120 -0.000 0.000 0.245 104 V C -0.271 175.763 176.094 -0.099 0.000 1.086 104 V CA 0.754 63.076 62.300 0.036 0.000 1.097 104 V CB 0.092 31.799 31.823 -0.193 0.000 0.762 104 V HN 0.606 nan 8.190 nan 0.000 0.470 105 Y N -0.443 119.945 120.300 0.145 0.000 2.342 105 Y HA 0.486 5.036 4.550 -0.000 0.000 0.338 105 Y C -0.605 175.321 175.900 0.043 0.000 0.965 105 Y CA -0.794 57.373 58.100 0.111 0.000 1.159 105 Y CB 0.776 39.234 38.460 -0.003 0.000 1.157 105 Y HN 0.234 nan 8.280 nan 0.000 0.486 106 W N 1.271 122.642 121.300 0.119 0.000 2.706 106 W HA 0.670 5.330 4.660 -0.001 0.000 0.346 106 W C 0.443 177.001 176.519 0.065 0.000 1.071 106 W CA -1.074 56.294 57.345 0.037 0.000 1.206 106 W CB 1.216 30.646 29.460 -0.049 0.000 1.413 106 W HN 0.606 nan 8.180 nan 0.000 0.542 107 G N 0.918 109.908 108.800 0.317 0.000 2.621 107 G HA2 0.207 4.167 3.960 -0.000 0.000 0.271 107 G HA3 0.207 4.167 3.960 -0.000 0.000 0.271 107 G C 0.586 175.692 174.900 0.343 0.000 1.236 107 G CA -0.373 44.873 45.100 0.243 0.000 0.958 107 G HN 0.532 nan 8.290 nan 0.000 0.512 108 Q N -0.403 119.548 119.800 0.252 0.000 2.451 108 Q HA 0.261 4.600 4.340 -0.000 0.000 0.206 108 Q C 0.779 176.959 176.000 0.299 0.000 0.947 108 Q CA 0.887 56.836 55.803 0.243 0.000 0.937 108 Q CB -0.027 28.793 28.738 0.137 0.000 1.025 108 Q HN 1.777 nan 8.270 nan 0.000 0.511 109 G N 1.192 110.150 108.800 0.263 0.000 2.788 109 G HA2 -0.091 3.868 3.960 -0.000 0.000 0.686 109 G HA3 -0.091 3.868 3.960 -0.000 0.000 0.686 109 G C -0.547 174.345 174.900 -0.014 0.000 1.147 109 G CA -0.329 44.731 45.100 -0.068 0.000 0.755 109 G HN 0.593 nan 8.290 nan 0.000 0.634 110 T N -0.969 113.574 114.554 -0.018 0.000 2.881 110 T HA 0.699 5.049 4.350 -0.000 0.000 0.291 110 T C -0.075 174.668 174.700 0.072 0.000 0.990 110 T CA -0.154 61.985 62.100 0.065 0.000 0.976 110 T CB 1.894 70.850 68.868 0.146 0.000 0.970 110 T HN 0.948 nan 8.240 nan 0.000 0.438 111 T N 4.700 119.276 114.554 0.036 0.000 2.743 111 T HA 0.478 4.828 4.350 -0.000 0.000 0.293 111 T C -0.299 174.453 174.700 0.085 0.000 0.945 111 T CA -0.557 61.566 62.100 0.038 0.000 1.030 111 T CB 0.581 69.441 68.868 -0.013 0.000 0.912 111 T HN 0.645 nan 8.240 nan 0.000 0.483 112 L N 4.272 125.592 121.223 0.162 0.000 2.296 112 L HA 0.550 4.889 4.340 -0.000 0.000 0.286 112 L C -0.230 176.719 176.870 0.132 0.000 1.023 112 L CA 0.055 54.992 54.840 0.162 0.000 0.812 112 L CB 1.408 43.622 42.059 0.259 0.000 1.223 112 L HN 0.532 nan 8.230 nan 0.000 0.421 113 T N 4.914 119.526 114.554 0.096 0.000 2.809 113 T HA 0.459 4.809 4.350 -0.000 0.000 0.296 113 T C -0.541 174.241 174.700 0.135 0.000 1.015 113 T CA -0.344 61.824 62.100 0.113 0.000 0.954 113 T CB 1.050 69.959 68.868 0.068 0.000 0.950 113 T HN 0.334 nan 8.240 nan 0.000 0.450 114 V N 3.700 123.700 119.914 0.142 0.000 2.364 114 V HA 0.742 4.862 4.120 -0.000 0.000 0.272 114 V C 0.232 176.416 176.094 0.150 0.000 1.036 114 V CA -0.195 62.181 62.300 0.125 0.000 0.880 114 V CB 0.989 32.872 31.823 0.100 0.000 0.991 114 V HN 0.934 nan 8.190 nan 0.000 0.460 115 S N 2.926 118.723 115.700 0.162 0.000 2.565 115 S HA 0.301 4.771 4.470 -0.000 0.000 0.274 115 S C 0.546 175.212 174.600 0.110 0.000 1.144 115 S CA 0.087 58.380 58.200 0.154 0.000 0.849 115 S CB 1.916 65.294 63.200 0.297 0.000 1.103 115 S HN 0.876 nan 8.310 nan 0.000 0.455 116 S N 1.953 117.670 115.700 0.028 0.000 2.575 116 S HA 0.473 4.943 4.470 -0.000 0.000 0.215 116 S C 0.914 175.485 174.600 -0.050 0.000 0.966 116 S CA 0.259 58.461 58.200 0.004 0.000 0.911 116 S CB -0.202 62.990 63.200 -0.015 0.000 0.780 116 S HN 1.274 nan 8.310 nan 0.000 0.514 117 A N 2.679 125.403 122.820 -0.160 0.000 2.531 117 A HA 0.499 4.819 4.320 -0.000 0.000 0.236 117 A C 0.732 178.208 177.584 -0.180 0.000 1.062 117 A CA -0.038 51.751 52.037 -0.414 0.000 0.760 117 A CB -0.051 18.219 19.000 -1.217 0.000 0.995 117 A HN 0.707 nan 8.150 nan 0.000 0.501 118 S N 1.804 117.432 115.700 -0.121 0.000 2.586 118 S HA 0.479 4.949 4.470 -0.000 0.000 0.274 118 S C 0.223 174.961 174.600 0.230 0.000 1.281 118 S CA -0.371 57.870 58.200 0.067 0.000 1.035 118 S CB 0.708 63.927 63.200 0.032 0.000 0.962 118 S HN 0.711 nan 8.310 nan 0.000 0.512 119 T N 3.457 118.187 114.554 0.292 0.000 2.928 119 T HA 0.376 4.726 4.350 -0.000 0.000 0.305 119 T C -0.155 174.712 174.700 0.277 0.000 1.035 119 T CA 0.154 62.469 62.100 0.358 0.000 1.145 119 T CB 0.183 69.196 68.868 0.242 0.000 0.963 119 T HN 0.779 nan 8.240 nan 0.000 0.545 120 T N 5.694 120.449 114.554 0.334 0.000 2.971 120 T HA 0.445 4.794 4.350 -0.000 0.000 0.304 120 T C -2.710 172.115 174.700 0.209 0.000 1.038 120 T CA -1.261 60.971 62.100 0.221 0.000 1.007 120 T CB 1.982 70.950 68.868 0.167 0.000 1.055 120 T HN 0.210 nan 8.240 nan 0.000 0.451 121 P HA 0.285 nan 4.420 nan 0.000 0.272 121 P C -2.520 174.785 177.300 0.009 0.000 1.230 121 P CA -1.344 61.811 63.100 0.092 0.000 0.788 121 P CB -0.073 31.675 31.700 0.080 0.000 0.949 122 P HA 0.174 nan 4.420 nan 0.000 0.284 122 P C -0.889 176.347 177.300 -0.107 0.000 1.258 122 P CA -0.272 62.793 63.100 -0.059 0.000 0.824 122 P CB 0.935 32.498 31.700 -0.228 0.000 1.038 123 S N 0.647 116.258 115.700 -0.150 0.000 2.462 123 S HA 0.378 4.848 4.470 -0.000 0.000 0.294 123 S C -0.107 174.137 174.600 -0.593 0.000 1.144 123 S CA -0.557 57.431 58.200 -0.352 0.000 1.088 123 S CB 0.617 63.611 63.200 -0.344 0.000 1.009 123 S HN 0.189 nan 8.310 nan 0.000 0.484 124 V N 4.910 124.484 119.914 -0.566 0.000 2.357 124 V HA 0.411 4.531 4.120 -0.000 0.000 0.284 124 V C -1.173 174.667 176.094 -0.423 0.000 1.018 124 V CA -0.626 61.410 62.300 -0.441 0.000 0.841 124 V CB 0.240 31.920 31.823 -0.238 0.000 0.991 124 V HN 0.834 nan 8.190 nan 0.000 0.437 125 Y N 6.135 126.445 120.300 0.016 0.000 2.352 125 Y HA 0.508 5.058 4.550 -0.001 0.000 0.339 125 Y C -2.124 173.800 175.900 0.040 0.000 0.992 125 Y CA -2.943 55.175 58.100 0.029 0.000 1.100 125 Y CB 2.398 40.880 38.460 0.036 0.000 1.192 125 Y HN 0.421 nan 8.280 nan 0.000 0.458 126 P HA 0.142 nan 4.420 nan 0.000 0.280 126 P C -0.921 176.470 177.300 0.152 0.000 1.244 126 P CA -0.069 63.126 63.100 0.159 0.000 0.784 126 P CB 1.437 33.223 31.700 0.144 0.000 0.913 127 L N 2.875 124.182 121.223 0.140 0.000 2.335 127 L HA 0.499 4.839 4.340 -0.000 0.000 0.268 127 L C 0.648 177.541 176.870 0.039 0.000 1.037 127 L CA -0.703 54.196 54.840 0.097 0.000 0.895 127 L CB 0.944 43.067 42.059 0.106 0.000 1.266 127 L HN 0.374 nan 8.230 nan 0.000 0.439 128 A N 5.353 128.208 122.820 0.058 0.000 2.306 128 A HA 0.803 5.123 4.320 -0.000 0.000 0.314 128 A C -2.045 175.584 177.584 0.076 0.000 1.164 128 A CA -1.222 50.853 52.037 0.063 0.000 0.822 128 A CB 0.310 19.418 19.000 0.180 0.000 1.130 128 A HN 0.416 nan 8.150 nan 0.000 0.496 129 P HA 0.200 nan 4.420 nan 0.000 0.274 129 P C 0.764 178.136 177.300 0.121 0.000 1.264 129 P CA 0.069 63.227 63.100 0.097 0.000 0.795 129 P CB 0.172 31.946 31.700 0.124 0.000 1.064 135 T N 0.471 115.053 114.554 0.047 0.000 2.985 135 T HA 0.039 4.388 4.350 -0.000 0.000 0.266 135 T C 0.378 175.096 174.700 0.031 0.000 1.076 135 T CA 1.860 63.986 62.100 0.043 0.000 1.135 135 T CB 0.035 68.937 68.868 0.056 0.000 0.890 135 T HN 0.666 nan 8.240 nan 0.000 0.480 136 N N -0.086 118.630 118.700 0.028 0.000 2.658 136 N HA 0.197 4.936 4.740 -0.000 0.000 0.238 136 N C -0.139 175.382 175.510 0.018 0.000 1.495 136 N CA 0.498 53.560 53.050 0.020 0.000 0.883 136 N CB 1.019 39.517 38.487 0.018 0.000 1.463 136 N HN 0.213 nan 8.380 nan 0.000 0.531 137 S N -0.728 114.984 115.700 0.019 0.000 1.707 137 S HA -0.250 4.219 4.470 -0.000 0.000 0.235 137 S C 0.409 175.020 174.600 0.019 0.000 0.875 137 S CA 1.381 59.590 58.200 0.016 0.000 1.437 137 S CB -0.644 62.563 63.200 0.011 0.000 1.819 137 S HN 0.510 nan 8.310 nan 0.000 0.531 138 M N -0.009 119.602 119.600 0.018 0.000 2.775 138 M HA 0.797 5.276 4.480 -0.000 0.000 0.296 138 M C -0.798 175.518 176.300 0.026 0.000 1.248 138 M CA -0.615 54.696 55.300 0.018 0.000 0.800 138 M CB 2.349 34.947 32.600 -0.004 0.000 1.765 138 M HN 0.138 nan 8.290 nan 0.000 0.472 139 V N 0.402 120.332 119.914 0.026 0.000 2.588 139 V HA 0.558 4.678 4.120 -0.000 0.000 0.304 139 V C -1.018 175.037 176.094 -0.064 0.000 1.042 139 V CA -0.152 62.165 62.300 0.029 0.000 0.877 139 V CB 2.191 34.098 31.823 0.139 0.000 0.996 139 V HN 0.861 nan 8.190 nan 0.000 0.425 140 T N 8.318 122.825 114.554 -0.078 0.000 2.767 140 T HA 0.616 4.966 4.350 -0.000 0.000 0.288 140 T C -0.225 174.348 174.700 -0.211 0.000 0.963 140 T CA -0.080 61.938 62.100 -0.137 0.000 1.019 140 T CB 0.699 69.531 68.868 -0.060 0.000 0.923 140 T HN 0.536 nan 8.240 nan 0.000 0.468 141 L N 1.793 122.809 121.223 -0.344 0.000 2.260 141 L HA 0.984 5.323 4.340 -0.000 0.000 0.265 141 L C 0.697 177.431 176.870 -0.227 0.000 1.015 141 L CA -1.060 53.551 54.840 -0.381 0.000 0.826 141 L CB 1.870 43.541 42.059 -0.647 0.000 1.373 141 L HN 0.787 nan 8.230 nan 0.000 0.450 142 G N -1.046 107.753 108.800 -0.000 0.000 2.559 142 G HA2 0.530 4.490 3.960 -0.000 0.000 0.291 142 G HA3 0.530 4.490 3.960 -0.000 0.000 0.291 142 G C -2.331 172.831 174.900 0.436 0.000 1.424 142 G CA -0.312 44.952 45.100 0.273 0.000 0.786 142 G HN 0.573 nan 8.290 nan 0.000 0.485 143 c N -0.122 118.720 118.600 0.404 0.000 2.551 143 c HA 0.640 5.209 4.570 -0.000 0.000 0.332 143 c C -0.587 173.597 174.090 0.155 0.000 1.139 143 c CA -0.618 55.827 56.329 0.193 0.000 1.328 143 c CB 0.711 43.195 42.510 -0.044 0.000 1.903 143 c HN 0.809 nan 8.230 nan 0.000 0.459 144 L N 5.249 126.560 121.223 0.147 0.000 2.264 144 L HA 0.699 5.039 4.340 -0.000 0.000 0.289 144 L C -0.564 176.346 176.870 0.066 0.000 1.044 144 L CA 0.255 55.189 54.840 0.157 0.000 0.807 144 L CB 1.139 43.348 42.059 0.250 0.000 1.192 144 L HN 0.495 nan 8.230 nan 0.000 0.425 145 V N 6.479 126.439 119.914 0.078 0.000 2.275 145 V HA 0.425 4.545 4.120 -0.000 0.000 0.272 145 V C -0.011 176.199 176.094 0.192 0.000 1.028 145 V CA -0.649 61.674 62.300 0.038 0.000 0.810 145 V CB 0.432 32.248 31.823 -0.011 0.000 1.043 145 V HN 0.845 nan 8.190 nan 0.000 0.453 146 K N 2.039 122.513 120.400 0.124 0.000 2.350 146 K HA 0.832 5.151 4.320 -0.000 0.000 0.241 146 K C 0.587 177.270 176.600 0.138 0.000 0.994 146 K CA -0.255 56.132 56.287 0.166 0.000 0.839 146 K CB 2.131 34.725 32.500 0.158 0.000 1.244 146 K HN 0.778 nan 8.250 nan 0.000 0.443 147 G N 0.812 109.660 108.800 0.080 0.000 2.176 147 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.252 147 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.252 147 G C -0.581 174.379 174.900 0.099 0.000 1.024 147 G CA 0.989 46.124 45.100 0.058 0.000 0.755 147 G HN 0.778 nan 8.290 nan 0.000 0.507 148 Y N -2.142 118.181 120.300 0.038 0.000 2.567 148 Y HA 0.884 5.434 4.550 -0.000 0.000 0.333 148 Y C -0.481 175.568 175.900 0.248 0.000 1.106 148 Y CA -3.003 55.080 58.100 -0.028 0.000 1.157 148 Y CB 1.507 39.751 38.460 -0.359 0.000 1.277 148 Y HN 0.444 nan 8.280 nan 0.000 0.490 149 F N 2.850 122.952 119.950 0.252 0.000 2.669 149 F HA 0.532 5.059 4.527 -0.000 0.000 0.315 149 F C -3.026 173.053 175.800 0.465 0.000 1.109 149 F CA -1.763 56.453 58.000 0.361 0.000 1.028 149 F CB 2.184 41.289 39.000 0.175 0.000 1.287 149 F HN 0.479 nan 8.300 nan 0.000 0.452 150 P HA 0.271 nan 4.420 nan 0.000 0.325 150 P C -0.975 176.275 177.300 -0.083 0.000 1.298 150 P CA -0.259 62.411 63.100 -0.715 0.000 0.771 150 P CB 1.253 32.480 31.700 -0.789 0.000 1.389 151 E N 0.229 120.209 120.200 -0.368 0.000 2.392 151 E HA 0.242 4.592 4.350 -0.000 0.000 0.259 151 E C -1.736 174.794 176.600 -0.116 0.000 1.108 151 E CA -0.894 55.345 56.400 -0.268 0.000 0.916 151 E CB -0.162 29.262 29.700 -0.460 0.000 0.989 151 E HN 0.437 nan 8.360 nan 0.000 0.432 152 P HA 0.452 nan 4.420 nan 0.000 0.310 152 P C -0.999 176.287 177.300 -0.023 0.000 1.292 152 P CA -0.644 62.423 63.100 -0.054 0.000 0.861 152 P CB 1.606 33.261 31.700 -0.075 0.000 1.337 153 V N -0.328 119.515 119.914 -0.118 0.000 2.925 153 V HA 0.519 4.639 4.120 -0.000 0.000 0.311 153 V C -0.185 175.822 176.094 -0.146 0.000 1.104 153 V CA -0.433 61.740 62.300 -0.212 0.000 0.954 153 V CB 2.200 33.680 31.823 -0.571 0.000 1.022 153 V HN 0.857 nan 8.190 nan 0.000 0.427 154 T N 1.091 115.565 114.554 -0.133 0.000 2.807 154 T HA 0.820 5.170 4.350 -0.000 0.000 0.279 154 T C -0.896 173.725 174.700 -0.132 0.000 0.993 154 T CA -0.676 61.361 62.100 -0.105 0.000 0.970 154 T CB 1.560 70.378 68.868 -0.082 0.000 0.950 154 T HN 0.349 nan 8.240 nan 0.000 0.441 155 V N 3.642 123.483 119.914 -0.122 0.000 2.555 155 V HA 0.829 4.949 4.120 -0.000 0.000 0.302 155 V C 0.460 176.452 176.094 -0.170 0.000 1.038 155 V CA -0.637 61.552 62.300 -0.185 0.000 0.887 155 V CB 1.730 33.453 31.823 -0.168 0.000 0.991 155 V HN 1.296 nan 8.190 nan 0.000 0.434 156 T N -0.027 114.365 114.554 -0.270 0.000 2.883 156 T HA 0.722 5.072 4.350 -0.000 0.000 0.296 156 T C -1.560 172.926 174.700 -0.357 0.000 1.117 156 T CA -0.747 61.251 62.100 -0.170 0.000 1.006 156 T CB 1.842 70.659 68.868 -0.085 0.000 1.191 156 T HN 0.459 nan 8.240 nan 0.000 0.508 157 W N 0.689 121.967 121.300 -0.036 0.000 2.656 157 W HA 0.559 5.218 4.660 -0.000 0.000 0.327 157 W C -0.163 176.342 176.519 -0.023 0.000 1.041 157 W CA -0.374 56.952 57.345 -0.033 0.000 1.229 157 W CB 1.085 30.518 29.460 -0.045 0.000 1.397 157 W HN 0.837 nan 8.180 nan 0.000 0.479 158 N N 1.869 120.680 118.700 0.185 0.000 2.705 158 N HA -0.238 4.502 4.740 -0.000 0.000 0.255 158 N C 0.122 175.673 175.510 0.067 0.000 1.008 158 N CA 1.588 54.708 53.050 0.118 0.000 0.742 158 N CB -1.633 36.934 38.487 0.134 0.000 0.906 158 N HN 0.515 nan 8.380 nan 0.000 0.541 159 S N -2.588 113.128 115.700 0.027 0.000 3.581 159 S HA -0.135 4.335 4.470 -0.000 0.000 0.354 159 S C 1.445 176.055 174.600 0.016 0.000 1.059 159 S CA 1.792 59.995 58.200 0.005 0.000 1.060 159 S CB -1.587 61.616 63.200 0.006 0.000 0.908 159 S HN 1.648 nan 8.310 nan 0.000 0.475 160 G N -0.718 108.104 108.800 0.037 0.000 2.195 160 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.246 160 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.246 160 G C 0.801 175.730 174.900 0.048 0.000 0.984 160 G CA 0.584 45.708 45.100 0.041 0.000 0.633 160 G HN 0.965 nan 8.290 nan 0.000 0.525 161 S N -0.310 115.423 115.700 0.055 0.000 2.474 161 S HA 0.221 4.690 4.470 -0.000 0.000 0.235 161 S C 0.920 175.549 174.600 0.049 0.000 0.997 161 S CA 0.647 58.874 58.200 0.046 0.000 0.949 161 S CB 0.065 63.294 63.200 0.048 0.000 0.766 161 S HN 0.502 nan 8.310 nan 0.000 0.517 162 L N 1.793 123.063 121.223 0.078 0.000 2.318 162 L HA 0.353 4.693 4.340 -0.000 0.000 0.277 162 L C 0.582 177.482 176.870 0.050 0.000 1.008 162 L CA -0.343 54.529 54.840 0.052 0.000 0.846 162 L CB 1.678 43.773 42.059 0.062 0.000 1.220 162 L HN 0.164 nan 8.230 nan 0.000 0.423 163 S N -0.936 114.762 115.700 -0.003 0.000 2.670 163 S HA 0.136 4.606 4.470 -0.000 0.000 0.241 163 S C 0.738 175.289 174.600 -0.081 0.000 1.077 163 S CA -0.330 57.859 58.200 -0.018 0.000 0.899 163 S CB 0.437 63.631 63.200 -0.010 0.000 0.835 163 S HN 0.405 nan 8.310 nan 0.000 0.481 164 S N 1.508 117.157 115.700 -0.085 0.000 2.562 164 S HA 0.504 4.973 4.470 -0.000 0.000 0.281 164 S C 1.282 175.780 174.600 -0.170 0.000 1.333 164 S CA 0.426 58.558 58.200 -0.112 0.000 1.052 164 S CB 0.467 63.620 63.200 -0.078 0.000 0.884 164 S HN 1.257 nan 8.310 nan 0.000 0.506 165 G N 1.299 109.969 108.800 -0.217 0.000 2.155 165 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.257 165 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.257 165 G C 0.040 174.713 174.900 -0.378 0.000 0.983 165 G CA 0.148 45.088 45.100 -0.267 0.000 0.676 165 G HN 0.671 nan 8.290 nan 0.000 0.528 166 V N 1.762 121.439 119.914 -0.395 0.000 2.481 166 V HA 0.602 4.721 4.120 -0.000 0.000 0.286 166 V C -0.035 175.783 176.094 -0.460 0.000 1.042 166 V CA -0.753 61.340 62.300 -0.344 0.000 0.928 166 V CB 1.625 33.365 31.823 -0.139 0.000 0.986 166 V HN 0.350 nan 8.190 nan 0.000 0.462 167 H N 2.178 121.171 119.070 -0.128 0.000 2.970 167 H HA 0.374 4.929 4.556 -0.000 0.000 0.315 167 H C -0.566 174.555 175.328 -0.346 0.000 0.992 167 H CA -0.396 55.459 56.048 -0.320 0.000 1.363 167 H CB 1.896 31.410 29.762 -0.414 0.000 1.532 167 H HN 0.529 nan 8.280 nan 0.000 0.514 168 T N 5.339 119.781 114.554 -0.187 0.000 2.770 168 T HA 0.293 4.642 4.350 -0.000 0.000 0.297 168 T C 0.325 174.915 174.700 -0.183 0.000 0.997 168 T CA -0.482 61.585 62.100 -0.054 0.000 0.949 168 T CB -0.124 68.764 68.868 0.033 0.000 0.941 168 T HN 0.168 nan 8.240 nan 0.000 0.457 169 F N 3.714 123.733 119.950 0.115 0.000 2.418 169 F HA 0.366 4.892 4.527 -0.000 0.000 0.341 169 F C -1.662 174.185 175.800 0.078 0.000 1.120 169 F CA -2.439 55.612 58.000 0.085 0.000 1.232 169 F CB -0.080 38.964 39.000 0.075 0.000 1.175 169 F HN 0.321 nan 8.300 nan 0.000 0.569 170 P HA 0.111 nan 4.420 nan 0.000 0.266 170 P C -0.773 176.637 177.300 0.182 0.000 1.195 170 P CA -0.141 63.049 63.100 0.150 0.000 0.768 170 P CB 0.467 32.240 31.700 0.122 0.000 0.838 171 A N 2.931 125.846 122.820 0.159 0.000 2.406 171 A HA 0.381 4.701 4.320 -0.000 0.000 0.243 171 A C -0.260 177.458 177.584 0.222 0.000 1.082 171 A CA -0.054 52.106 52.037 0.204 0.000 0.786 171 A CB 0.165 19.275 19.000 0.184 0.000 1.029 171 A HN 0.382 nan 8.150 nan 0.000 0.495 172 V N 2.207 122.254 119.914 0.222 0.000 2.540 172 V HA 0.354 4.474 4.120 -0.000 0.000 0.302 172 V C -0.354 175.809 176.094 0.115 0.000 1.035 172 V CA -0.589 61.807 62.300 0.160 0.000 0.873 172 V CB 1.342 33.216 31.823 0.085 0.000 0.992 172 V HN 0.846 nan 8.190 nan 0.000 0.428 173 L N 4.168 125.402 121.223 0.019 0.000 2.371 173 L HA 0.598 4.938 4.340 -0.000 0.000 0.272 173 L C -0.221 176.547 176.870 -0.169 0.000 1.124 173 L CA 0.677 55.348 54.840 -0.282 0.000 0.816 173 L CB 1.067 42.915 42.059 -0.352 0.000 1.129 173 L HN 0.874 nan 8.230 nan 0.000 0.448 174 Q N 3.271 122.948 119.800 -0.206 0.000 2.444 174 Q HA 0.251 4.591 4.340 -0.000 0.000 0.239 174 Q C -0.388 175.526 176.000 -0.142 0.000 0.853 174 Q CA 0.077 55.803 55.803 -0.129 0.000 0.856 174 Q CB 1.030 29.721 28.738 -0.078 0.000 1.413 174 Q HN 0.867 nan 8.270 nan 0.000 0.437 175 S N 4.262 119.881 115.700 -0.135 0.000 3.783 175 S HA -0.150 4.320 4.470 -0.000 0.000 0.360 175 S C -0.079 174.403 174.600 -0.196 0.000 1.006 175 S CA 1.403 59.523 58.200 -0.135 0.000 1.115 175 S CB -1.217 61.925 63.200 -0.097 0.000 0.893 175 S HN 1.040 nan 8.310 nan 0.000 0.475 176 D N -1.213 119.024 120.400 -0.272 0.000 3.076 176 D HA -0.197 4.443 4.640 -0.000 0.000 0.218 176 D C -0.160 175.877 176.300 -0.438 0.000 1.156 176 D CA 1.607 55.337 54.000 -0.450 0.000 0.921 176 D CB -1.173 39.356 40.800 -0.452 0.000 1.113 176 D HN 0.669 nan 8.370 nan 0.000 0.418 177 L N 0.388 121.438 121.223 -0.288 0.000 2.410 177 L HA 0.403 4.743 4.340 -0.000 0.000 0.270 177 L C -0.264 176.443 176.870 -0.272 0.000 0.983 177 L CA -0.928 53.803 54.840 -0.183 0.000 0.822 177 L CB 1.535 43.531 42.059 -0.107 0.000 1.285 177 L HN -0.174 nan 8.230 nan 0.000 0.409 178 Y N 0.999 121.117 120.300 -0.303 0.000 2.299 178 Y HA 0.407 4.957 4.550 -0.000 0.000 0.326 178 Y C 0.558 176.144 175.900 -0.522 0.000 1.164 178 Y CA -0.022 57.761 58.100 -0.528 0.000 1.234 178 Y CB 1.819 39.663 38.460 -1.026 0.000 1.219 178 Y HN 0.392 nan 8.280 nan 0.000 0.497 179 T N 5.031 119.570 114.554 -0.025 0.000 2.861 179 T HA 0.610 4.960 4.350 -0.000 0.000 0.287 179 T C -1.357 173.459 174.700 0.193 0.000 1.003 179 T CA -0.683 61.473 62.100 0.093 0.000 0.977 179 T CB 1.097 70.009 68.868 0.073 0.000 0.996 179 T HN 0.543 nan 8.240 nan 0.000 0.448 180 L N 2.358 123.747 121.223 0.277 0.000 2.415 180 L HA 0.901 5.241 4.340 -0.000 0.000 0.256 180 L C -1.080 175.920 176.870 0.217 0.000 1.010 180 L CA -0.467 54.532 54.840 0.264 0.000 0.826 180 L CB 2.133 44.384 42.059 0.321 0.000 1.405 180 L HN 0.812 nan 8.230 nan 0.000 0.410 181 S N 0.973 116.822 115.700 0.248 0.000 2.579 181 S HA 0.775 5.244 4.470 -0.000 0.000 0.272 181 S C -1.129 173.716 174.600 0.408 0.000 1.141 181 S CA -0.640 57.716 58.200 0.259 0.000 0.843 181 S CB 1.745 65.054 63.200 0.181 0.000 1.122 181 S HN 0.745 nan 8.310 nan 0.000 0.468 182 S N 0.869 116.809 115.700 0.400 0.000 2.547 182 S HA 0.783 5.253 4.470 -0.000 0.000 0.281 182 S C -0.758 174.158 174.600 0.526 0.000 1.118 182 S CA -0.344 58.145 58.200 0.481 0.000 0.947 182 S CB 1.293 64.763 63.200 0.451 0.000 1.053 182 S HN 1.472 nan 8.310 nan 0.000 0.482 183 S N 2.541 118.482 115.700 0.402 0.000 2.578 183 S HA 0.844 5.314 4.470 -0.000 0.000 0.301 183 S C -0.870 173.624 174.600 -0.176 0.000 1.091 183 S CA -0.759 57.537 58.200 0.161 0.000 1.032 183 S CB 1.604 64.955 63.200 0.252 0.000 1.064 183 S HN 1.107 nan 8.310 nan 0.000 0.508 184 V N 2.004 121.607 119.914 -0.518 0.000 2.569 184 V HA 0.594 4.713 4.120 -0.000 0.000 0.301 184 V C -0.981 174.830 176.094 -0.472 0.000 1.044 184 V CA -0.139 61.716 62.300 -0.742 0.000 0.874 184 V CB 1.878 32.753 31.823 -1.580 0.000 1.002 184 V HN 1.107 nan 8.190 nan 0.000 0.424 185 T N 6.956 121.327 114.554 -0.305 0.000 2.753 185 T HA 0.585 4.935 4.350 -0.000 0.000 0.297 185 T C -0.285 174.312 174.700 -0.171 0.000 0.981 185 T CA -0.157 61.828 62.100 -0.191 0.000 0.956 185 T CB 1.051 69.860 68.868 -0.098 0.000 0.936 185 T HN 1.046 nan 8.240 nan 0.000 0.463 186 V N 2.347 122.175 119.914 -0.143 0.000 2.960 186 V HA 0.796 4.915 4.120 -0.000 0.000 0.315 186 V C -3.004 173.083 176.094 -0.013 0.000 1.087 186 V CA -3.399 58.853 62.300 -0.080 0.000 0.982 186 V CB 1.677 33.458 31.823 -0.070 0.000 1.039 186 V HN 0.420 nan 8.190 nan 0.000 0.437 187 P HA 0.213 nan 4.420 nan 0.000 0.268 187 P C 0.728 178.065 177.300 0.062 0.000 1.208 187 P CA 0.258 63.373 63.100 0.025 0.000 0.777 187 P CB 0.659 32.371 31.700 0.020 0.000 0.875 188 S N 0.556 116.293 115.700 0.062 0.000 2.447 188 S HA -0.129 4.340 4.470 -0.000 0.000 0.233 188 S C 1.799 176.443 174.600 0.072 0.000 1.006 188 S CA 1.609 59.861 58.200 0.087 0.000 0.957 188 S CB -0.746 62.492 63.200 0.063 0.000 0.773 188 S HN 0.646 nan 8.310 nan 0.000 0.507 189 S N 2.009 117.739 115.700 0.049 0.000 2.387 189 S HA 0.038 4.508 4.470 -0.000 0.000 0.226 189 S C -0.915 173.712 174.600 0.045 0.000 1.026 189 S CA 0.594 58.813 58.200 0.032 0.000 0.972 189 S CB -1.719 61.494 63.200 0.021 0.000 0.814 189 S HN 0.342 nan 8.310 nan 0.000 0.477 190 P HA 0.047 nan 4.420 nan 0.000 0.217 190 P C 0.074 177.479 177.300 0.176 0.000 1.150 190 P CA 0.922 64.084 63.100 0.102 0.000 0.832 190 P CB 0.066 31.823 31.700 0.095 0.000 0.787 191 W N -1.042 120.254 121.300 -0.007 0.000 2.915 191 W HA 0.383 5.043 4.660 -0.000 0.000 0.337 191 W C -2.409 174.111 176.519 0.002 0.000 1.102 191 W CA -2.283 55.063 57.345 0.000 0.000 1.224 191 W CB 1.413 30.870 29.460 -0.005 0.000 1.416 191 W HN -0.181 nan 8.180 nan 0.000 0.503 192 P HA -0.068 nan 4.420 nan 0.000 0.242 192 P C 1.264 178.287 177.300 -0.463 0.000 1.197 192 P CA 1.164 63.480 63.100 -1.305 0.000 0.765 192 P CB 0.406 31.374 31.700 -1.220 0.000 0.936 193 S N -0.587 114.979 115.700 -0.223 0.000 2.369 193 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 193 S C 0.991 175.569 174.600 -0.036 0.000 1.043 193 S CA 1.395 59.538 58.200 -0.095 0.000 1.074 193 S CB -0.520 62.658 63.200 -0.036 0.000 0.962 193 S HN 0.256 nan 8.310 nan 0.000 0.433 194 E N 1.266 121.488 120.200 0.037 0.000 2.214 194 E HA 0.357 4.707 4.350 -0.000 0.000 0.274 194 E C -0.496 176.216 176.600 0.188 0.000 0.977 194 E CA -0.209 56.245 56.400 0.091 0.000 0.827 194 E CB 1.234 30.992 29.700 0.098 0.000 1.130 194 E HN 0.134 nan 8.360 nan 0.000 0.394 195 T N 1.003 115.658 114.554 0.168 0.000 2.916 195 T HA 0.228 4.578 4.350 -0.000 0.000 0.303 195 T C 0.091 174.948 174.700 0.261 0.000 1.025 195 T CA -0.241 61.996 62.100 0.229 0.000 1.142 195 T CB 0.440 69.398 68.868 0.150 0.000 0.947 195 T HN 0.085 nan 8.240 nan 0.000 0.544 196 V N 3.768 123.874 119.914 0.320 0.000 2.483 196 V HA 0.503 4.623 4.120 -0.000 0.000 0.297 196 V C 0.027 176.282 176.094 0.268 0.000 1.027 196 V CA -0.686 61.754 62.300 0.233 0.000 0.855 196 V CB 2.035 33.872 31.823 0.024 0.000 0.995 196 V HN 1.008 nan 8.190 nan 0.000 0.424 197 T N 3.661 118.382 114.554 0.278 0.000 2.886 197 T HA 0.417 4.767 4.350 -0.000 0.000 0.292 197 T C -0.328 174.381 174.700 0.014 0.000 1.012 197 T CA -0.437 61.758 62.100 0.158 0.000 0.982 197 T CB 1.365 70.279 68.868 0.077 0.000 1.018 197 T HN 0.953 nan 8.240 nan 0.000 0.451 198 c N 2.983 121.380 118.600 -0.339 0.000 2.358 198 c HA 0.811 5.381 4.570 -0.000 0.000 0.342 198 c C -0.252 173.543 174.090 -0.491 0.000 1.234 198 c CA -1.096 54.674 56.329 -0.931 0.000 1.969 198 c CB -0.741 40.804 42.510 -1.608 0.000 2.346 198 c HN 0.903 nan 8.230 nan 0.000 0.525 199 N N 1.824 120.254 118.700 -0.451 0.000 2.407 199 N HA 0.624 5.364 4.740 -0.000 0.000 0.277 199 N C -1.190 174.156 175.510 -0.274 0.000 0.995 199 N CA -0.543 52.346 53.050 -0.268 0.000 0.903 199 N CB 1.902 40.283 38.487 -0.176 0.000 1.218 199 N HN 0.637 nan 8.380 nan 0.000 0.487 200 V N 0.903 120.683 119.914 -0.224 0.000 2.495 200 V HA 0.858 4.978 4.120 -0.000 0.000 0.298 200 V C -0.336 175.666 176.094 -0.153 0.000 1.031 200 V CA -0.762 61.413 62.300 -0.209 0.000 0.871 200 V CB 1.307 32.995 31.823 -0.226 0.000 0.988 200 V HN 0.838 nan 8.190 nan 0.000 0.432 201 A N 3.109 125.845 122.820 -0.139 0.000 2.371 201 A HA 0.747 5.067 4.320 -0.000 0.000 0.311 201 A C -0.778 176.767 177.584 -0.066 0.000 1.068 201 A CA -0.484 51.498 52.037 -0.092 0.000 0.744 201 A CB 1.080 20.028 19.000 -0.086 0.000 1.239 201 A HN 0.988 nan 8.150 nan 0.000 0.435 202 H N 5.167 124.140 119.070 -0.162 0.000 2.761 202 H HA 0.250 4.805 4.556 -0.001 0.000 0.263 202 H C -2.185 173.085 175.328 -0.097 0.000 1.292 202 H CA -1.765 54.182 56.048 -0.168 0.000 1.540 202 H CB 1.888 31.535 29.762 -0.191 0.000 1.569 202 H HN 0.488 nan 8.280 nan 0.000 0.510 203 P HA -0.187 nan 4.420 nan 0.000 0.216 203 P C 1.429 178.553 177.300 -0.293 0.000 1.153 203 P CA 1.610 64.579 63.100 -0.218 0.000 0.858 203 P CB 0.183 31.787 31.700 -0.159 0.000 0.789 204 A N 0.687 123.196 122.820 -0.520 0.000 1.997 204 A HA -0.177 4.142 4.320 -0.000 0.000 0.221 204 A C 2.111 179.558 177.584 -0.229 0.000 1.172 204 A CA 2.482 54.280 52.037 -0.398 0.000 0.645 204 A CB -1.309 17.404 19.000 -0.478 0.000 0.813 204 A HN 0.462 nan 8.150 nan 0.000 0.454 205 S N -2.499 113.069 115.700 -0.220 0.000 2.664 205 S HA 0.363 4.833 4.470 -0.000 0.000 0.245 205 S C 0.351 174.966 174.600 0.024 0.000 1.019 205 S CA 0.644 58.868 58.200 0.041 0.000 0.996 205 S CB -0.343 63.022 63.200 0.275 0.000 0.878 205 S HN 0.695 nan 8.310 nan 0.000 0.493 206 S N 1.267 116.945 115.700 -0.036 0.000 3.550 206 S HA -0.127 4.343 4.470 -0.000 0.000 0.372 206 S C -0.055 174.545 174.600 -0.001 0.000 0.966 206 S CA 1.029 59.215 58.200 -0.024 0.000 1.229 206 S CB -1.947 61.245 63.200 -0.013 0.000 0.917 206 S HN 0.793 nan 8.310 nan 0.000 0.496 207 T N 2.233 116.794 114.554 0.011 0.000 2.792 207 T HA 0.509 4.859 4.350 -0.000 0.000 0.280 207 T C -0.187 174.504 174.700 -0.016 0.000 0.990 207 T CA -0.647 61.463 62.100 0.016 0.000 0.960 207 T CB 1.470 70.374 68.868 0.059 0.000 0.939 207 T HN 0.211 nan 8.240 nan 0.000 0.439 208 K N 2.497 122.878 120.400 -0.032 0.000 2.545 208 K HA 0.666 4.986 4.320 -0.000 0.000 0.252 208 K C -1.341 175.224 176.600 -0.058 0.000 0.948 208 K CA -0.670 55.586 56.287 -0.051 0.000 0.827 208 K CB 2.158 34.631 32.500 -0.044 0.000 1.128 208 K HN 0.301 nan 8.250 nan 0.000 0.429 209 V N 2.116 121.980 119.914 -0.084 0.000 2.735 209 V HA 0.363 4.483 4.120 -0.000 0.000 0.310 209 V C -1.011 175.020 176.094 -0.105 0.000 1.061 209 V CA -0.919 61.328 62.300 -0.087 0.000 0.913 209 V CB 2.147 33.907 31.823 -0.105 0.000 1.005 209 V HN 0.672 nan 8.190 nan 0.000 0.428 210 D N 3.179 123.530 120.400 -0.081 0.000 2.471 210 D HA 0.428 5.068 4.640 -0.000 0.000 0.245 210 D C -0.554 175.710 176.300 -0.060 0.000 1.116 210 D CA -0.522 53.429 54.000 -0.082 0.000 0.853 210 D CB 1.995 42.765 40.800 -0.050 0.000 1.123 210 D HN 0.368 nan 8.370 nan 0.000 0.540 211 K N 2.114 122.465 120.400 -0.083 0.000 2.389 211 K HA 0.215 4.535 4.320 -0.000 0.000 0.261 211 K C -0.416 176.191 176.600 0.010 0.000 1.014 211 K CA -0.728 55.540 56.287 -0.032 0.000 0.920 211 K CB 0.815 33.290 32.500 -0.043 0.000 1.149 211 K HN 0.111 nan 8.250 nan 0.000 0.444 212 K N 4.940 125.375 120.400 0.059 0.000 2.326 212 K HA 0.153 4.473 4.320 -0.000 0.000 0.275 212 K C -0.306 176.391 176.600 0.162 0.000 1.018 212 K CA -0.419 55.939 56.287 0.117 0.000 0.962 212 K CB 0.492 33.064 32.500 0.120 0.000 0.953 212 K HN 0.532 nan 8.250 nan 0.000 0.475 213 I N 6.720 127.421 120.570 0.218 0.000 2.269 213 I HA 0.058 4.228 4.170 -0.000 0.000 0.293 213 I C 0.171 176.550 176.117 0.436 0.000 1.106 213 I CA -0.483 60.951 61.300 0.223 0.000 1.248 213 I CB 0.061 38.081 38.000 0.034 0.000 1.444 213 I HN 0.353 nan 8.210 nan 0.000 0.497 214 V N 5.714 125.840 119.914 0.354 0.000 2.539 214 V HA 0.617 4.736 4.120 -0.000 0.000 0.292 214 V C -2.401 173.929 176.094 0.393 0.000 1.045 214 V CA -2.170 60.343 62.300 0.354 0.000 0.945 214 V CB 0.965 32.901 31.823 0.188 0.000 0.993 214 V HN 0.415 nan 8.190 nan 0.000 0.464 215 P HA 0.225 nan 4.420 nan 0.000 0.266 215 P C -0.015 177.375 177.300 0.150 0.000 1.195 215 P CA 0.060 63.288 63.100 0.212 0.000 0.768 215 P CB 0.374 32.014 31.700 -0.099 0.000 0.838 216 R N 0.000 120.593 120.500 0.155 0.000 2.786 216 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 216 R CA 0.000 56.160 56.100 0.101 0.000 0.921 216 R CB 0.000 30.357 30.300 0.095 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535