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 2irw_1_E DATA FIRST_RESID 26 DATA SEQUENCE EFRPEMLQGK KVIVTGASKG IGREMAYHLA KMGAHVVVTA RSKETLQKVV DATA SEQUENCE SHCLELGAAS AHYIAGTMED MTFAEQFVAQ AGKLMGGLDM LILNHITNTS DATA SEQUENCE LNLFHDDIHH VRKSMEVNFL SYVVLTVAAL PMLKQSNGSI VVVSSLAGKV DATA SEQUENCE AYPMVAAYSA SKFALDGFFS SIRKEYSVSR VNVSITLCVL GLIDTETAMK DATA SEQUENCE AVSGIVHMQA APKEECALEI IKGGALRQEE VYYDSSLWTT LLIRNPSRKI DATA SEQUENCE LEFLYST 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 26 E HA 0.000 nan 4.350 nan 0.000 0.291 26 E C 0.000 176.665 176.600 0.108 0.000 1.382 26 E CA 0.000 56.453 56.400 0.089 0.000 0.976 26 E CB 0.000 29.736 29.700 0.061 0.000 0.812 27 F N 3.822 123.776 119.950 0.007 0.000 2.518 27 F HA 0.455 4.982 4.527 -0.000 0.000 0.359 27 F C -0.175 175.626 175.800 0.002 0.000 1.118 27 F CA 0.516 58.517 58.000 0.002 0.000 1.287 27 F CB 0.541 39.538 39.000 -0.004 0.000 1.132 27 F HN 0.415 nan 8.300 nan 0.000 0.587 28 R N 5.700 125.651 120.500 -0.915 0.000 2.673 28 R HA 0.270 4.610 4.340 -0.000 0.000 0.281 28 R C -2.174 173.483 176.300 -1.073 0.000 0.991 28 R CA -1.689 53.994 56.100 -0.694 0.000 0.896 28 R CB 1.729 31.833 30.300 -0.327 0.000 1.201 28 R HN 0.322 nan 8.270 nan 0.000 0.457 29 P HA -0.085 nan 4.420 nan 0.000 0.228 29 P C 0.222 177.410 177.300 -0.186 0.000 1.151 29 P CA 0.881 63.832 63.100 -0.248 0.000 0.770 29 P CB 0.438 32.143 31.700 0.008 0.000 0.786 30 E N -0.809 119.260 120.200 -0.218 0.000 2.106 30 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 30 E C 1.811 178.340 176.600 -0.119 0.000 0.984 30 E CA 1.030 57.352 56.400 -0.129 0.000 0.806 30 E CB -0.899 28.734 29.700 -0.111 0.000 0.750 30 E HN 0.242 nan 8.360 nan 0.000 0.458 31 M N -0.282 119.199 119.600 -0.200 0.000 2.419 31 M HA -0.168 4.312 4.480 -0.000 0.000 0.260 31 M C 0.771 177.062 176.300 -0.016 0.000 1.073 31 M CA 0.836 56.066 55.300 -0.117 0.000 1.056 31 M CB 0.067 32.567 32.600 -0.167 0.000 1.394 31 M HN 0.082 nan 8.290 nan 0.000 0.444 32 L N -0.821 120.407 121.223 0.009 0.000 2.664 32 L HA 0.188 4.528 4.340 -0.000 0.000 0.233 32 L C 0.913 177.810 176.870 0.044 0.000 1.113 32 L CA 0.530 55.409 54.840 0.065 0.000 0.896 32 L CB -0.653 41.481 42.059 0.125 0.000 1.163 32 L HN 0.318 nan 8.230 nan 0.000 0.497 33 Q N 0.186 119.995 119.800 0.015 0.000 2.271 33 Q HA 0.306 4.646 4.340 -0.000 0.000 0.273 33 Q C 1.176 177.192 176.000 0.026 0.000 1.051 33 Q CA 0.963 56.770 55.803 0.007 0.000 0.901 33 Q CB 0.520 29.253 28.738 -0.010 0.000 1.174 33 Q HN 0.483 nan 8.270 nan 0.000 0.385 34 G N 3.548 112.367 108.800 0.032 0.000 2.234 34 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 34 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 34 G C -0.139 174.885 174.900 0.207 0.000 0.987 34 G CA 0.036 45.207 45.100 0.119 0.000 0.625 34 G HN 0.545 nan 8.290 nan 0.000 0.532 35 K N 1.069 121.545 120.400 0.127 0.000 2.382 35 K HA 0.294 4.614 4.320 -0.000 0.000 0.275 35 K C 0.397 177.090 176.600 0.155 0.000 1.009 35 K CA 0.235 56.591 56.287 0.115 0.000 0.970 35 K CB 0.700 33.249 32.500 0.081 0.000 0.934 35 K HN 0.393 nan 8.250 nan 0.000 0.479 36 K N 1.741 122.206 120.400 0.108 0.000 2.253 36 K HA 0.325 4.645 4.320 -0.000 0.000 0.277 36 K C -0.676 175.966 176.600 0.069 0.000 1.053 36 K CA -0.519 55.825 56.287 0.095 0.000 0.892 36 K CB 1.158 33.664 32.500 0.010 0.000 1.102 36 K HN 0.177 nan 8.250 nan 0.000 0.469 37 V N 4.804 124.772 119.914 0.089 0.000 2.577 37 V HA 0.399 4.519 4.120 -0.000 0.000 0.303 37 V C -0.287 175.856 176.094 0.081 0.000 1.042 37 V CA -0.905 61.439 62.300 0.074 0.000 0.872 37 V CB 1.707 33.578 31.823 0.080 0.000 0.998 37 V HN 0.657 nan 8.190 nan 0.000 0.423 38 I N 4.285 124.898 120.570 0.072 0.000 2.353 38 I HA 0.484 4.654 4.170 -0.000 0.000 0.293 38 I C -0.578 175.602 176.117 0.105 0.000 0.992 38 I CA -0.542 60.829 61.300 0.119 0.000 1.268 38 I CB 1.790 39.872 38.000 0.136 0.000 1.387 38 I HN 0.345 nan 8.210 nan 0.000 0.478 39 V N 4.620 124.604 119.914 0.118 0.000 2.487 39 V HA 0.404 4.524 4.120 -0.000 0.000 0.298 39 V C 0.247 176.375 176.094 0.057 0.000 1.028 39 V CA -0.685 61.654 62.300 0.066 0.000 0.860 39 V CB 1.602 33.449 31.823 0.040 0.000 0.991 39 V HN 0.840 nan 8.190 nan 0.000 0.427 40 T N 0.330 114.901 114.554 0.028 0.000 2.927 40 T HA 0.610 4.960 4.350 -0.000 0.000 0.281 40 T C 0.926 175.653 174.700 0.044 0.000 0.998 40 T CA 0.138 62.236 62.100 -0.003 0.000 1.019 40 T CB 1.467 70.357 68.868 0.037 0.000 1.061 40 T HN 1.996 nan 8.240 nan 0.000 0.518 41 G N 0.278 109.101 108.800 0.039 0.000 2.393 41 G HA2 0.037 3.997 3.960 -0.000 0.000 0.299 41 G HA3 0.037 3.997 3.960 -0.000 0.000 0.299 41 G C 0.543 175.450 174.900 0.013 0.000 0.990 41 G CA 0.047 45.184 45.100 0.062 0.000 1.118 41 G HN 1.552 nan 8.290 nan 0.000 0.513 42 A N -0.152 122.659 122.820 -0.015 0.000 2.500 42 A HA 0.615 4.935 4.320 -0.000 0.000 0.267 42 A C 2.054 179.595 177.584 -0.073 0.000 1.290 42 A CA 1.225 53.233 52.037 -0.048 0.000 0.928 42 A CB -0.034 18.947 19.000 -0.033 0.000 1.066 42 A HN 1.523 nan 8.150 nan 0.000 0.516 43 S N 0.386 116.054 115.700 -0.053 0.000 2.470 43 S HA 0.093 4.563 4.470 -0.000 0.000 0.225 43 S C 0.767 175.326 174.600 -0.068 0.000 1.006 43 S CA 0.667 58.831 58.200 -0.061 0.000 0.934 43 S CB -0.280 62.890 63.200 -0.050 0.000 0.778 43 S HN 0.739 nan 8.310 nan 0.000 0.517 44 K N -1.541 118.820 120.400 -0.065 0.000 2.614 44 K HA 0.584 4.904 4.320 -0.000 0.000 0.293 44 K C 0.571 177.139 176.600 -0.054 0.000 1.045 44 K CA -0.643 55.609 56.287 -0.059 0.000 0.880 44 K CB 0.197 32.676 32.500 -0.034 0.000 1.552 44 K HN 0.393 nan 8.250 nan 0.000 0.404 45 G N 0.919 109.695 108.800 -0.040 0.000 2.566 45 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.280 45 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.280 45 G C 0.783 175.662 174.900 -0.035 0.000 1.225 45 G CA 0.498 45.583 45.100 -0.025 0.000 0.966 45 G HN 0.654 nan 8.290 nan 0.000 0.560 46 I N 1.740 122.299 120.570 -0.020 0.000 2.179 46 I HA -0.055 4.115 4.170 -0.000 0.000 0.242 46 I C 3.176 179.268 176.117 -0.041 0.000 1.088 46 I CA 2.022 63.308 61.300 -0.023 0.000 1.357 46 I CB -0.878 37.115 38.000 -0.011 0.000 1.051 46 I HN 0.704 nan 8.210 nan 0.000 0.409 47 G N 0.817 109.594 108.800 -0.038 0.000 2.553 47 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.218 47 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.218 47 G C 1.745 176.575 174.900 -0.116 0.000 1.195 47 G CA 1.248 46.319 45.100 -0.049 0.000 0.779 47 G HN 0.320 nan 8.290 nan 0.000 0.577 48 R N 0.178 120.572 120.500 -0.177 0.000 2.105 48 R HA -0.100 4.240 4.340 -0.000 0.000 0.239 48 R C 2.424 178.398 176.300 -0.544 0.000 1.135 48 R CA 1.668 57.538 56.100 -0.384 0.000 0.967 48 R CB -0.207 29.876 30.300 -0.361 0.000 0.861 48 R HN 0.293 nan 8.270 nan 0.000 0.442 49 E N 0.413 120.451 120.200 -0.270 0.000 2.110 49 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 49 E C 2.027 178.581 176.600 -0.077 0.000 0.988 49 E CA 1.335 57.642 56.400 -0.155 0.000 0.804 49 E CB -0.181 29.494 29.700 -0.042 0.000 0.745 49 E HN 0.489 nan 8.360 nan 0.000 0.458 50 M N 0.116 119.707 119.600 -0.015 0.000 2.159 50 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 50 M C 2.361 178.690 176.300 0.048 0.000 1.063 50 M CA 1.402 56.742 55.300 0.068 0.000 1.110 50 M CB -0.295 32.319 32.600 0.023 0.000 1.374 50 M HN 0.048 nan 8.290 nan 0.000 0.411 51 A N -0.282 122.504 122.820 -0.056 0.000 1.902 51 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 51 A C 1.771 179.411 177.584 0.094 0.000 1.181 51 A CA 1.464 53.488 52.037 -0.022 0.000 0.623 51 A CB -0.929 18.001 19.000 -0.117 0.000 0.818 51 A HN 0.438 nan 8.150 nan 0.000 0.443 52 Y N -0.186 120.114 120.300 -0.001 0.000 2.242 52 Y HA -0.150 4.400 4.550 -0.000 0.000 0.291 52 Y C 2.615 178.481 175.900 -0.056 0.000 1.137 52 Y CA 0.867 58.940 58.100 -0.044 0.000 1.181 52 Y CB -1.072 37.345 38.460 -0.072 0.000 0.989 52 Y HN 0.452 nan 8.280 nan 0.000 0.527 53 H N -0.251 118.923 119.070 0.175 0.000 2.290 53 H HA -0.129 4.427 4.556 -0.000 0.000 0.298 53 H C 2.423 177.805 175.328 0.089 0.000 1.087 53 H CA 1.680 57.790 56.048 0.103 0.000 1.291 53 H CB -0.620 29.177 29.762 0.057 0.000 1.369 53 H HN 0.290 nan 8.280 nan 0.000 0.492 54 L N 0.059 121.412 121.223 0.217 0.000 2.046 54 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 54 L C 2.895 179.827 176.870 0.104 0.000 1.077 54 L CA 1.029 55.954 54.840 0.142 0.000 0.747 54 L CB -0.503 41.626 42.059 0.115 0.000 0.896 54 L HN 0.209 nan 8.230 nan 0.000 0.432 55 A N -0.002 122.883 122.820 0.107 0.000 1.902 55 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 55 A C 2.341 179.941 177.584 0.026 0.000 1.181 55 A CA 1.653 53.726 52.037 0.060 0.000 0.623 55 A CB -0.339 18.711 19.000 0.083 0.000 0.818 55 A HN 0.304 nan 8.150 nan 0.000 0.443 56 K N -0.907 119.523 120.400 0.050 0.000 2.057 56 K HA -0.054 4.266 4.320 -0.000 0.000 0.207 56 K C 1.802 178.428 176.600 0.044 0.000 1.049 56 K CA 1.741 58.048 56.287 0.034 0.000 0.931 56 K CB -0.260 32.282 32.500 0.069 0.000 0.714 56 K HN 0.497 nan 8.250 nan 0.000 0.440 57 M N -0.368 119.277 119.600 0.075 0.000 2.686 57 M HA 0.019 4.499 4.480 -0.000 0.000 0.246 57 M C 0.670 176.983 176.300 0.021 0.000 1.096 57 M CA 0.840 56.178 55.300 0.063 0.000 1.076 57 M CB 0.374 33.037 32.600 0.105 0.000 1.504 57 M HN 0.416 nan 8.290 nan 0.000 0.524 58 G N 0.929 109.727 108.800 -0.003 0.000 2.182 58 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.248 58 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.248 58 G C 0.027 174.878 174.900 -0.081 0.000 1.042 58 G CA 0.008 45.079 45.100 -0.049 0.000 0.775 58 G HN 0.685 nan 8.290 nan 0.000 0.501 59 A N -0.072 122.720 122.820 -0.046 0.000 2.257 59 A HA 0.753 5.073 4.320 -0.000 0.000 0.289 59 A C 0.331 177.848 177.584 -0.112 0.000 1.095 59 A CA -0.542 51.477 52.037 -0.031 0.000 0.836 59 A CB 0.502 19.533 19.000 0.051 0.000 1.111 59 A HN 0.478 nan 8.150 nan 0.000 0.497 60 H N -0.204 118.895 119.070 0.048 0.000 2.527 60 H HA 0.470 5.026 4.556 -0.000 0.000 0.321 60 H C -0.809 174.559 175.328 0.068 0.000 1.087 60 H CA 0.011 56.092 56.048 0.056 0.000 1.337 60 H CB 1.145 30.938 29.762 0.051 0.000 1.440 60 H HN 0.352 nan 8.280 nan 0.000 0.490 61 V N 3.460 123.485 119.914 0.185 0.000 2.735 61 V HA 0.302 4.422 4.120 -0.000 0.000 0.310 61 V C -0.031 176.173 176.094 0.183 0.000 1.061 61 V CA -0.905 61.487 62.300 0.153 0.000 0.913 61 V CB 2.268 34.163 31.823 0.121 0.000 1.005 61 V HN 0.423 nan 8.190 nan 0.000 0.428 62 V N 4.440 124.458 119.914 0.173 0.000 2.409 62 V HA 0.473 4.593 4.120 -0.000 0.000 0.290 62 V C -0.140 176.105 176.094 0.251 0.000 1.017 62 V CA -0.564 61.865 62.300 0.215 0.000 0.841 62 V CB 1.887 33.797 31.823 0.144 0.000 1.003 62 V HN 0.817 nan 8.190 nan 0.000 0.426 63 V N 2.186 122.251 119.914 0.252 0.000 2.617 63 V HA 0.922 5.042 4.120 -0.000 0.000 0.298 63 V C -0.069 176.158 176.094 0.222 0.000 1.048 63 V CA -0.195 62.225 62.300 0.201 0.000 0.964 63 V CB 1.704 33.607 31.823 0.133 0.000 1.004 63 V HN 0.828 nan 8.190 nan 0.000 0.466 64 T N 2.094 116.695 114.554 0.078 0.000 2.933 64 T HA 0.856 5.206 4.350 -0.000 0.000 0.305 64 T C -0.562 174.097 174.700 -0.069 0.000 1.092 64 T CA 0.417 62.492 62.100 -0.040 0.000 1.008 64 T CB 1.437 70.015 68.868 -0.483 0.000 1.102 64 T HN 1.967 nan 8.240 nan 0.000 0.469 65 A N 3.549 126.343 122.820 -0.042 0.000 2.493 65 A HA 0.667 4.987 4.320 -0.000 0.000 0.300 65 A C 0.570 178.107 177.584 -0.078 0.000 1.152 65 A CA -0.649 51.350 52.037 -0.062 0.000 0.643 65 A CB 0.733 19.710 19.000 -0.039 0.000 1.316 65 A HN 0.791 nan 8.150 nan 0.000 0.469 66 R N 0.061 120.510 120.500 -0.085 0.000 2.093 66 R HA 0.064 4.404 4.340 -0.000 0.000 0.224 66 R C 0.790 177.047 176.300 -0.071 0.000 1.101 66 R CA 1.256 57.292 56.100 -0.105 0.000 0.979 66 R CB -0.116 30.131 30.300 -0.088 0.000 0.877 66 R HN 0.513 nan 8.270 nan 0.000 0.441 67 S N 1.405 117.070 115.700 -0.058 0.000 2.437 67 S HA 0.030 4.500 4.470 -0.000 0.000 0.304 67 S C 0.981 175.529 174.600 -0.085 0.000 1.167 67 S CA -0.155 58.009 58.200 -0.060 0.000 1.106 67 S CB 0.521 63.688 63.200 -0.055 0.000 1.099 67 S HN 0.183 nan 8.310 nan 0.000 0.524 68 K N 3.564 123.921 120.400 -0.072 0.000 2.057 68 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 68 K C 1.319 177.782 176.600 -0.228 0.000 1.049 68 K CA 1.714 57.938 56.287 -0.105 0.000 0.931 68 K CB 0.028 32.536 32.500 0.014 0.000 0.714 68 K HN 0.547 nan 8.250 nan 0.000 0.440 69 E N -0.383 119.737 120.200 -0.133 0.000 2.046 69 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 69 E C 1.968 178.485 176.600 -0.139 0.000 0.982 69 E CA 1.905 58.234 56.400 -0.119 0.000 0.800 69 E CB -0.336 29.325 29.700 -0.064 0.000 0.756 69 E HN 0.521 nan 8.360 nan 0.000 0.449 70 T N -1.087 113.395 114.554 -0.120 0.000 3.023 70 T HA 0.018 4.368 4.350 -0.000 0.000 0.266 70 T C 1.880 176.503 174.700 -0.128 0.000 1.093 70 T CA 0.438 62.479 62.100 -0.099 0.000 1.129 70 T CB -0.218 68.609 68.868 -0.068 0.000 0.899 70 T HN 0.024 nan 8.240 nan 0.000 0.491 71 L N 0.416 121.510 121.223 -0.215 0.000 2.156 71 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 71 L C 3.113 179.774 176.870 -0.348 0.000 1.095 71 L CA 1.178 55.859 54.840 -0.266 0.000 0.770 71 L CB -0.478 41.379 42.059 -0.336 0.000 0.914 71 L HN 0.352 nan 8.230 nan 0.000 0.439 72 Q N -0.138 119.385 119.800 -0.462 0.000 2.167 72 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 72 Q C 2.057 178.014 176.000 -0.071 0.000 0.970 72 Q CA 1.217 56.853 55.803 -0.278 0.000 0.855 72 Q CB 0.007 28.620 28.738 -0.208 0.000 0.911 72 Q HN 0.485 nan 8.270 nan 0.000 0.438 73 K N 0.028 120.393 120.400 -0.059 0.000 2.155 73 K HA -0.045 4.275 4.320 -0.000 0.000 0.203 73 K C 2.087 178.744 176.600 0.095 0.000 1.052 73 K CA 0.853 57.147 56.287 0.012 0.000 0.948 73 K CB 0.116 32.611 32.500 -0.008 0.000 0.728 73 K HN 0.007 nan 8.250 nan 0.000 0.448 74 V N 1.143 121.109 119.914 0.088 0.000 2.307 74 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 74 V C 2.300 178.532 176.094 0.229 0.000 1.045 74 V CA 1.394 63.812 62.300 0.196 0.000 1.024 74 V CB -0.329 31.520 31.823 0.044 0.000 0.651 74 V HN 0.049 nan 8.190 nan 0.000 0.449 75 V N 0.111 120.108 119.914 0.137 0.000 2.252 75 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 75 V C 2.615 178.776 176.094 0.112 0.000 1.056 75 V CA 2.573 64.954 62.300 0.136 0.000 1.022 75 V CB -0.795 31.127 31.823 0.165 0.000 0.641 75 V HN 0.573 nan 8.190 nan 0.000 0.445 76 S N -1.282 114.478 115.700 0.100 0.000 2.359 76 S HA -0.286 4.184 4.470 -0.000 0.000 0.224 76 S C 1.965 176.618 174.600 0.087 0.000 1.035 76 S CA 2.003 60.249 58.200 0.076 0.000 1.018 76 S CB -0.486 62.752 63.200 0.065 0.000 0.876 76 S HN 0.776 nan 8.310 nan 0.000 0.448 77 H N 0.319 119.401 119.070 0.019 0.000 2.387 77 H HA -0.015 4.541 4.556 -0.000 0.000 0.299 77 H C 2.229 177.515 175.328 -0.071 0.000 1.090 77 H CA 1.271 57.276 56.048 -0.072 0.000 1.332 77 H CB -0.684 28.980 29.762 -0.163 0.000 1.386 77 H HN 0.358 nan 8.280 nan 0.000 0.516 78 C N -0.106 119.248 119.300 0.090 0.000 2.413 78 C HA -0.122 4.338 4.460 -0.000 0.000 0.276 78 C C 2.898 177.863 174.990 -0.042 0.000 1.248 78 C CA 1.060 60.117 59.018 0.064 0.000 1.742 78 C CB -1.122 26.711 27.740 0.155 0.000 2.017 78 C HN 0.541 nan 8.230 nan 0.000 0.481 79 L N 0.113 121.315 121.223 -0.034 0.000 2.141 79 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 79 L C 2.528 179.348 176.870 -0.084 0.000 1.094 79 L CA 1.443 56.251 54.840 -0.052 0.000 0.763 79 L CB -0.648 41.391 42.059 -0.035 0.000 0.908 79 L HN 0.428 nan 8.230 nan 0.000 0.437 80 E N 0.241 120.367 120.200 -0.122 0.000 2.072 80 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 80 E C 2.205 178.685 176.600 -0.200 0.000 0.982 80 E CA 0.841 57.150 56.400 -0.153 0.000 0.803 80 E CB -0.053 29.546 29.700 -0.169 0.000 0.755 80 E HN 0.424 nan 8.360 nan 0.000 0.453 81 L N -0.329 120.721 121.223 -0.288 0.000 2.549 81 L HA -0.008 4.332 4.340 -0.000 0.000 0.229 81 L C 1.170 177.963 176.870 -0.128 0.000 1.158 81 L CA 0.635 55.328 54.840 -0.244 0.000 0.842 81 L CB -0.218 41.663 42.059 -0.296 0.000 0.952 81 L HN 0.336 nan 8.230 nan 0.000 0.452 82 G N -0.267 108.470 108.800 -0.105 0.000 2.167 82 G HA2 -0.145 3.814 3.960 -0.000 0.000 0.194 82 G HA3 -0.145 3.814 3.960 -0.000 0.000 0.194 82 G C 0.292 175.151 174.900 -0.068 0.000 1.027 82 G CA -0.207 44.849 45.100 -0.074 0.000 0.717 82 G HN 0.478 nan 8.290 nan 0.000 0.501 83 A N -0.269 122.510 122.820 -0.068 0.000 2.448 83 A HA 0.795 5.115 4.320 -0.000 0.000 0.239 83 A C 1.862 179.366 177.584 -0.132 0.000 1.080 83 A CA 0.986 52.976 52.037 -0.078 0.000 0.779 83 A CB 0.183 19.156 19.000 -0.045 0.000 1.026 83 A HN 1.861 nan 8.150 nan 0.000 0.499 84 A N 0.883 123.552 122.820 -0.250 0.000 1.855 84 A HA 0.284 4.604 4.320 -0.000 0.000 0.215 84 A C 1.401 178.826 177.584 -0.265 0.000 1.191 84 A CA 2.067 53.858 52.037 -0.411 0.000 0.613 84 A CB -0.712 17.685 19.000 -1.005 0.000 0.829 84 A HN 2.125 nan 8.150 nan 0.000 0.442 85 S N -3.276 112.307 115.700 -0.194 0.000 2.638 85 S HA 0.744 5.214 4.470 -0.000 0.000 0.274 85 S C -0.869 173.747 174.600 0.027 0.000 1.157 85 S CA -0.026 58.197 58.200 0.039 0.000 0.826 85 S CB 1.477 64.864 63.200 0.310 0.000 1.139 85 S HN 1.767 nan 8.310 nan 0.000 0.474 86 A N 1.653 124.426 122.820 -0.077 0.000 2.480 86 A HA 0.717 5.037 4.320 -0.000 0.000 0.289 86 A C -1.262 176.200 177.584 -0.204 0.000 1.044 86 A CA -0.633 51.385 52.037 -0.031 0.000 0.761 86 A CB 0.798 19.804 19.000 0.010 0.000 1.289 86 A HN 0.863 nan 8.150 nan 0.000 0.401 87 H N 0.813 119.960 119.070 0.129 0.000 2.865 87 H HA 0.584 5.140 4.556 -0.000 0.000 0.372 87 H C -1.268 174.177 175.328 0.194 0.000 1.173 87 H CA -0.192 55.930 56.048 0.123 0.000 1.147 87 H CB 2.242 32.028 29.762 0.040 0.000 1.805 87 H HN 0.813 nan 8.280 nan 0.000 0.553 88 Y N -0.232 120.206 120.300 0.231 0.000 2.549 88 Y HA 0.737 5.287 4.550 -0.000 0.000 0.339 88 Y C -1.211 174.822 175.900 0.222 0.000 1.053 88 Y CA -1.105 57.112 58.100 0.196 0.000 1.105 88 Y CB 1.287 39.824 38.460 0.127 0.000 1.258 88 Y HN 0.396 nan 8.280 nan 0.000 0.478 89 I N 2.719 123.460 120.570 0.286 0.000 2.571 89 I HA 0.613 4.783 4.170 -0.000 0.000 0.289 89 I C -0.787 175.554 176.117 0.374 0.000 1.115 89 I CA -1.180 60.269 61.300 0.248 0.000 1.045 89 I CB 2.093 40.347 38.000 0.425 0.000 1.238 89 I HN 0.942 nan 8.210 nan 0.000 0.424 90 A N 4.435 127.442 122.820 0.311 0.000 2.309 90 A HA 0.961 5.281 4.320 -0.000 0.000 0.298 90 A C 0.165 177.623 177.584 -0.211 0.000 1.165 90 A CA 0.003 52.121 52.037 0.135 0.000 0.821 90 A CB 0.873 19.970 19.000 0.163 0.000 1.102 90 A HN 0.995 nan 8.150 nan 0.000 0.500 91 G N -0.580 107.918 108.800 -0.504 0.000 2.325 91 G HA2 0.463 4.423 3.960 -0.000 0.000 0.297 91 G HA3 0.463 4.423 3.960 -0.000 0.000 0.297 91 G C -0.782 173.621 174.900 -0.827 0.000 1.448 91 G CA 0.080 44.489 45.100 -1.152 0.000 0.838 91 G HN 1.055 nan 8.290 nan 0.000 0.579 92 T N 0.991 115.152 114.554 -0.655 0.000 2.767 92 T HA 0.440 4.790 4.350 -0.000 0.000 0.284 92 T C 1.472 176.132 174.700 -0.067 0.000 0.973 92 T CA -0.575 61.374 62.100 -0.251 0.000 0.996 92 T CB 0.553 69.334 68.868 -0.145 0.000 0.927 92 T HN 0.366 nan 8.240 nan 0.000 0.456 93 M N 3.541 123.137 119.600 -0.006 0.000 2.682 93 M HA 0.097 4.577 4.480 -0.000 0.000 0.235 93 M C 1.519 177.881 176.300 0.105 0.000 1.114 93 M CA 0.655 55.994 55.300 0.065 0.000 1.053 93 M CB -0.762 31.785 32.600 -0.088 0.000 1.599 93 M HN 0.746 nan 8.290 nan 0.000 0.520 94 E N 0.395 120.636 120.200 0.068 0.000 2.268 94 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 94 E C 0.375 177.014 176.600 0.065 0.000 0.995 94 E CA 0.574 57.011 56.400 0.061 0.000 0.836 94 E CB 0.106 29.830 29.700 0.040 0.000 0.763 94 E HN 0.325 nan 8.360 nan 0.000 0.491 95 D N 0.041 120.490 120.400 0.081 0.000 2.454 95 D HA 0.042 4.682 4.640 -0.000 0.000 0.225 95 D C 0.858 177.239 176.300 0.134 0.000 1.081 95 D CA -0.261 53.797 54.000 0.096 0.000 0.864 95 D CB 0.785 41.635 40.800 0.083 0.000 1.040 95 D HN -0.194 nan 8.370 nan 0.000 0.517 96 M N 2.170 121.825 119.600 0.091 0.000 2.446 96 M HA -0.078 4.402 4.480 -0.000 0.000 0.263 96 M C 1.478 177.820 176.300 0.070 0.000 1.066 96 M CA 0.900 56.243 55.300 0.072 0.000 1.087 96 M CB -1.179 31.446 32.600 0.042 0.000 1.406 96 M HN 0.328 nan 8.290 nan 0.000 0.459 97 T N 0.098 114.706 114.554 0.090 0.000 2.857 97 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 97 T C 1.549 176.319 174.700 0.117 0.000 1.048 97 T CA 0.804 62.954 62.100 0.083 0.000 1.139 97 T CB -0.418 68.499 68.868 0.082 0.000 0.874 97 T HN 0.308 nan 8.240 nan 0.000 0.455 98 F N 2.711 122.678 119.950 0.027 0.000 2.113 98 F HA 0.096 4.623 4.527 -0.000 0.000 0.297 98 F C 2.482 178.328 175.800 0.077 0.000 1.103 98 F CA 0.770 58.794 58.000 0.040 0.000 1.248 98 F CB -0.908 38.096 39.000 0.006 0.000 0.999 98 F HN 0.146 nan 8.300 nan 0.000 0.475 99 A N 0.181 122.966 122.820 -0.058 0.000 1.896 99 A HA -0.347 3.973 4.320 -0.000 0.000 0.220 99 A C 2.292 179.817 177.584 -0.097 0.000 1.206 99 A CA 2.342 54.310 52.037 -0.115 0.000 0.647 99 A CB -1.322 17.684 19.000 0.010 0.000 0.828 99 A HN 0.613 nan 8.150 nan 0.000 0.455 100 E N -1.120 119.046 120.200 -0.057 0.000 2.028 100 E HA -0.237 4.113 4.350 -0.000 0.000 0.191 100 E C 2.326 178.872 176.600 -0.089 0.000 0.988 100 E CA 1.119 57.488 56.400 -0.052 0.000 0.799 100 E CB -0.209 29.478 29.700 -0.022 0.000 0.755 100 E HN 0.728 nan 8.360 nan 0.000 0.447 101 Q N -0.110 119.640 119.800 -0.083 0.000 2.029 101 Q HA -0.251 4.089 4.340 -0.000 0.000 0.209 101 Q C 2.154 178.057 176.000 -0.161 0.000 0.999 101 Q CA 2.199 57.953 55.803 -0.082 0.000 0.857 101 Q CB -0.370 28.367 28.738 -0.002 0.000 0.926 101 Q HN 0.361 nan 8.270 nan 0.000 0.415 102 F N 0.578 120.235 119.950 -0.488 0.000 2.091 102 F HA -0.241 4.286 4.527 -0.000 0.000 0.299 102 F C 1.968 177.591 175.800 -0.294 0.000 1.103 102 F CA 1.695 59.368 58.000 -0.544 0.000 1.228 102 F CB -0.590 37.773 39.000 -1.062 0.000 0.984 102 F HN -0.071 nan 8.300 nan 0.000 0.477 103 V N 0.870 120.454 119.914 -0.550 0.000 2.392 103 V HA -0.312 3.808 4.120 -0.000 0.000 0.249 103 V C 2.790 178.632 176.094 -0.420 0.000 1.059 103 V CA 1.749 63.715 62.300 -0.556 0.000 1.051 103 V CB -1.710 29.980 31.823 -0.221 0.000 0.658 103 V HN 0.568 nan 8.190 nan 0.000 0.455 104 A N -0.752 121.894 122.820 -0.291 0.000 1.858 104 A HA -0.291 4.029 4.320 -0.000 0.000 0.216 104 A C 2.187 179.632 177.584 -0.232 0.000 1.190 104 A CA 1.992 53.904 52.037 -0.208 0.000 0.617 104 A CB -0.558 18.357 19.000 -0.141 0.000 0.827 104 A HN 0.573 nan 8.150 nan 0.000 0.443 105 Q N -0.608 119.042 119.800 -0.252 0.000 2.096 105 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 105 Q C 2.428 178.254 176.000 -0.289 0.000 0.982 105 Q CA 1.636 57.303 55.803 -0.227 0.000 0.850 105 Q CB -0.431 28.205 28.738 -0.170 0.000 0.901 105 Q HN 0.696 nan 8.270 nan 0.000 0.422 106 A N 0.714 123.262 122.820 -0.453 0.000 1.845 106 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 106 A C 2.336 179.749 177.584 -0.285 0.000 1.195 106 A CA 1.725 53.498 52.037 -0.440 0.000 0.616 106 A CB -1.501 17.034 19.000 -0.775 0.000 0.832 106 A HN 0.506 nan 8.150 nan 0.000 0.443 107 G N -0.688 107.947 108.800 -0.274 0.000 2.475 107 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.220 107 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.220 107 G C 1.672 176.475 174.900 -0.162 0.000 1.125 107 G CA 1.330 46.318 45.100 -0.186 0.000 0.755 107 G HN 0.549 nan 8.290 nan 0.000 0.565 108 K N -0.575 119.720 120.400 -0.174 0.000 2.031 108 K HA 0.027 4.347 4.320 -0.000 0.000 0.205 108 K C 2.452 178.955 176.600 -0.162 0.000 1.049 108 K CA 0.590 56.787 56.287 -0.150 0.000 0.939 108 K CB -0.224 32.191 32.500 -0.143 0.000 0.717 108 K HN 0.187 nan 8.250 nan 0.000 0.438 109 L N 0.858 121.959 121.223 -0.204 0.000 2.127 109 L HA -0.121 4.219 4.340 -0.000 0.000 0.211 109 L C 2.181 178.943 176.870 -0.181 0.000 1.089 109 L CA 1.646 56.330 54.840 -0.259 0.000 0.757 109 L CB -0.393 41.429 42.059 -0.395 0.000 0.899 109 L HN 0.284 nan 8.230 nan 0.000 0.434 110 M N -2.476 117.035 119.600 -0.148 0.000 2.492 110 M HA 0.207 4.687 4.480 -0.000 0.000 0.255 110 M C 1.388 177.577 176.300 -0.185 0.000 1.139 110 M CA 0.764 55.974 55.300 -0.149 0.000 1.096 110 M CB 0.339 32.878 32.600 -0.102 0.000 1.360 110 M HN 0.361 nan 8.290 nan 0.000 0.480 111 G N 0.998 109.711 108.800 -0.145 0.000 2.157 111 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.248 111 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.248 111 G C 0.269 175.104 174.900 -0.107 0.000 0.979 111 G CA -0.044 44.982 45.100 -0.123 0.000 0.650 111 G HN 0.800 nan 8.290 nan 0.000 0.529 112 G N -1.770 106.965 108.800 -0.107 0.000 2.343 112 G HA2 0.569 4.529 3.960 -0.000 0.000 0.289 112 G HA3 0.569 4.529 3.960 -0.000 0.000 0.289 112 G C -2.021 172.832 174.900 -0.078 0.000 1.295 112 G CA 0.031 45.080 45.100 -0.085 0.000 0.869 112 G HN 1.502 nan 8.290 nan 0.000 0.522 113 L N 0.205 121.394 121.223 -0.057 0.000 2.470 113 L HA 0.688 5.028 4.340 -0.000 0.000 0.268 113 L C -0.174 176.686 176.870 -0.017 0.000 0.964 113 L CA -0.545 54.272 54.840 -0.039 0.000 0.839 113 L CB 2.004 44.033 42.059 -0.050 0.000 1.276 113 L HN 0.616 nan 8.230 nan 0.000 0.403 114 D N 3.721 124.123 120.400 0.003 0.000 2.379 114 D HA 0.172 4.812 4.640 -0.000 0.000 0.218 114 D C 0.038 176.353 176.300 0.025 0.000 1.006 114 D CA 0.768 54.778 54.000 0.016 0.000 0.893 114 D CB 0.766 41.584 40.800 0.030 0.000 1.019 114 D HN 0.431 nan 8.370 nan 0.000 0.503 115 M N 1.153 120.770 119.600 0.028 0.000 2.271 115 M HA 0.302 4.782 4.480 -0.000 0.000 0.285 115 M C -2.153 174.163 176.300 0.027 0.000 1.059 115 M CA -0.755 54.564 55.300 0.032 0.000 0.940 115 M CB 2.648 35.273 32.600 0.041 0.000 1.636 115 M HN -0.190 nan 8.290 nan 0.000 0.460 116 L N 6.939 128.176 121.223 0.023 0.000 2.295 116 L HA 0.601 4.941 4.340 -0.000 0.000 0.281 116 L C -1.555 175.310 176.870 -0.009 0.000 1.018 116 L CA -0.052 54.798 54.840 0.017 0.000 0.841 116 L CB 0.890 42.964 42.059 0.024 0.000 1.218 116 L HN 0.667 nan 8.230 nan 0.000 0.424 117 I N 6.270 126.836 120.570 -0.008 0.000 2.297 117 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 117 I C -0.601 175.466 176.117 -0.083 0.000 1.033 117 I CA -0.367 60.910 61.300 -0.039 0.000 1.253 117 I CB 0.885 38.877 38.000 -0.014 0.000 1.396 117 I HN 0.438 nan 8.210 nan 0.000 0.476 118 L N 6.922 128.037 121.223 -0.180 0.000 2.262 118 L HA 0.395 4.735 4.340 -0.000 0.000 0.288 118 L C 0.858 177.582 176.870 -0.243 0.000 1.035 118 L CA -0.051 54.550 54.840 -0.399 0.000 0.820 118 L CB 0.712 42.253 42.059 -0.863 0.000 1.204 118 L HN 0.687 nan 8.230 nan 0.000 0.424 119 N N 1.119 119.754 118.700 -0.107 0.000 2.272 119 N HA -0.036 4.704 4.740 -0.000 0.000 0.228 119 N C 0.374 175.945 175.510 0.101 0.000 1.206 119 N CA -0.258 52.813 53.050 0.035 0.000 0.855 119 N CB 0.583 39.086 38.487 0.026 0.000 1.248 119 N HN 0.806 nan 8.380 nan 0.000 0.476 120 H N 1.290 120.413 119.070 0.088 0.000 2.871 120 H HA 0.387 4.943 4.556 -0.000 0.000 0.355 120 H C 0.300 175.761 175.328 0.221 0.000 1.092 120 H CA 0.011 56.132 56.048 0.122 0.000 1.420 120 H CB 0.385 30.188 29.762 0.068 0.000 1.400 120 H HN 0.150 nan 8.280 nan 0.000 0.604 121 I N -1.289 119.385 120.570 0.174 0.000 2.894 121 I HA 0.390 4.560 4.170 -0.000 0.000 0.302 121 I C -0.088 176.125 176.117 0.159 0.000 1.188 121 I CA -1.343 60.038 61.300 0.134 0.000 1.014 121 I CB 2.286 40.374 38.000 0.147 0.000 1.242 121 I HN 0.731 nan 8.210 nan 0.000 0.430 122 T N 2.150 116.787 114.554 0.139 0.000 2.900 122 T HA 0.159 4.509 4.350 -0.000 0.000 0.307 122 T C 0.314 175.094 174.700 0.133 0.000 1.065 122 T CA -0.203 61.971 62.100 0.124 0.000 1.105 122 T CB 0.013 68.936 68.868 0.091 0.000 0.979 122 T HN 0.674 nan 8.240 nan 0.000 0.544 123 N N 2.832 121.604 118.700 0.121 0.000 2.412 123 N HA 0.154 4.894 4.740 -0.000 0.000 0.254 123 N C -0.068 175.537 175.510 0.158 0.000 1.232 123 N CA 0.361 53.473 53.050 0.104 0.000 0.880 123 N CB 0.782 39.312 38.487 0.073 0.000 1.076 123 N HN 0.698 nan 8.380 nan 0.000 0.458 124 T N -1.086 113.524 114.554 0.094 0.000 2.868 124 T HA 0.605 4.955 4.350 -0.000 0.000 0.306 124 T C -1.048 173.629 174.700 -0.037 0.000 1.224 124 T CA -0.681 61.473 62.100 0.089 0.000 1.012 124 T CB 0.889 69.848 68.868 0.152 0.000 1.221 124 T HN 0.547 nan 8.240 nan 0.000 0.499 125 S N 2.396 118.050 115.700 -0.077 0.000 2.651 125 S HA 0.740 5.210 4.470 -0.000 0.000 0.279 125 S C -1.013 173.529 174.600 -0.097 0.000 1.148 125 S CA -1.070 57.074 58.200 -0.094 0.000 0.837 125 S CB 0.879 64.029 63.200 -0.082 0.000 1.138 125 S HN 0.803 nan 8.310 nan 0.000 0.478 126 L N 2.221 123.389 121.223 -0.092 0.000 2.319 126 L HA 0.551 4.891 4.340 -0.000 0.000 0.280 126 L C 0.157 176.994 176.870 -0.054 0.000 1.099 126 L CA -0.314 54.483 54.840 -0.072 0.000 0.828 126 L CB -0.186 41.831 42.059 -0.070 0.000 1.150 126 L HN 0.647 nan 8.230 nan 0.000 0.442 127 N N 2.602 121.276 118.700 -0.044 0.000 2.745 127 N HA 0.408 5.148 4.740 -0.000 0.000 0.256 127 N C -1.064 174.407 175.510 -0.064 0.000 1.268 127 N CA -0.677 52.338 53.050 -0.058 0.000 0.887 127 N CB 2.291 40.726 38.487 -0.087 0.000 1.575 127 N HN 0.371 nan 8.380 nan 0.000 0.496 128 L N 1.128 122.281 121.223 -0.116 0.000 2.461 128 L HA 0.251 4.591 4.340 -0.000 0.000 0.272 128 L C 0.331 177.005 176.870 -0.326 0.000 1.197 128 L CA -0.152 54.593 54.840 -0.158 0.000 0.836 128 L CB 0.105 42.082 42.059 -0.136 0.000 1.105 128 L HN 0.484 nan 8.230 nan 0.000 0.477 129 F N 1.732 121.523 119.950 -0.266 0.000 2.421 129 F HA 0.225 4.752 4.527 -0.000 0.000 0.358 129 F C 0.762 176.443 175.800 -0.199 0.000 1.115 129 F CA -0.050 57.824 58.000 -0.209 0.000 1.160 129 F CB 0.335 39.297 39.000 -0.063 0.000 1.123 129 F HN 0.448 nan 8.300 nan 0.000 0.508 130 H N 2.220 120.891 119.070 -0.665 0.000 2.320 130 H HA 0.141 4.697 4.556 -0.000 0.000 0.321 130 H C 0.409 175.195 175.328 -0.904 0.000 1.141 130 H CA 0.683 56.395 56.048 -0.560 0.000 1.670 130 H CB 0.322 29.914 29.762 -0.285 0.000 1.515 130 H HN 0.562 nan 8.280 nan 0.000 0.638 131 D N -0.859 119.199 120.400 -0.569 0.000 2.602 131 D HA -0.006 4.634 4.640 -0.000 0.000 0.265 131 D C -0.583 175.605 176.300 -0.187 0.000 1.454 131 D CA -0.132 53.644 54.000 -0.373 0.000 0.795 131 D CB -0.412 40.307 40.800 -0.134 0.000 1.140 131 D HN 0.077 nan 8.370 nan 0.000 0.486 132 D N 1.156 121.429 120.400 -0.213 0.000 2.551 132 D HA 0.186 4.826 4.640 -0.000 0.000 0.223 132 D C 1.277 177.765 176.300 0.315 0.000 1.144 132 D CA -0.225 53.834 54.000 0.099 0.000 1.025 132 D CB 0.060 40.931 40.800 0.118 0.000 1.085 132 D HN 0.250 nan 8.370 nan 0.000 0.506 133 I N 1.082 121.811 120.570 0.265 0.000 2.439 133 I HA -0.193 3.977 4.170 -0.000 0.000 0.251 133 I C 2.120 178.363 176.117 0.211 0.000 1.139 133 I CA 0.512 61.967 61.300 0.258 0.000 1.438 133 I CB -0.304 37.808 38.000 0.187 0.000 1.085 133 I HN 0.379 nan 8.210 nan 0.000 0.427 134 H N 0.516 119.667 119.070 0.135 0.000 2.357 134 H HA -0.316 4.240 4.556 -0.000 0.000 0.296 134 H C 2.335 177.753 175.328 0.150 0.000 1.108 134 H CA 2.442 58.560 56.048 0.118 0.000 1.273 134 H CB -0.149 29.674 29.762 0.101 0.000 1.367 134 H HN 0.410 nan 8.280 nan 0.000 0.498 135 H N -0.584 118.538 119.070 0.087 0.000 2.333 135 H HA -0.048 4.508 4.556 -0.000 0.000 0.302 135 H C 2.305 177.643 175.328 0.016 0.000 1.075 135 H CA 1.881 57.952 56.048 0.039 0.000 1.348 135 H CB -0.369 29.470 29.762 0.127 0.000 1.393 135 H HN 0.238 nan 8.280 nan 0.000 0.509 136 V N 0.879 120.818 119.914 0.041 0.000 2.287 136 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 136 V C 2.666 178.696 176.094 -0.107 0.000 1.053 136 V CA 2.304 64.568 62.300 -0.060 0.000 1.027 136 V CB -0.651 31.170 31.823 -0.004 0.000 0.646 136 V HN 0.381 nan 8.190 nan 0.000 0.447 137 R N 0.168 120.625 120.500 -0.072 0.000 2.070 137 R HA -0.198 4.142 4.340 -0.000 0.000 0.233 137 R C 2.540 178.768 176.300 -0.120 0.000 1.137 137 R CA 2.014 58.067 56.100 -0.079 0.000 0.945 137 R CB -0.282 29.984 30.300 -0.055 0.000 0.845 137 R HN 0.456 nan 8.270 nan 0.000 0.430 138 K N -0.178 120.101 120.400 -0.202 0.000 2.097 138 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 138 K C 2.000 178.516 176.600 -0.139 0.000 1.049 138 K CA 1.675 57.851 56.287 -0.185 0.000 0.933 138 K CB 0.034 32.384 32.500 -0.251 0.000 0.717 138 K HN 0.113 nan 8.250 nan 0.000 0.442 139 S N 0.766 116.330 115.700 -0.227 0.000 2.370 139 S HA -0.143 4.327 4.470 -0.000 0.000 0.226 139 S C 1.851 176.392 174.600 -0.097 0.000 1.033 139 S CA 1.256 59.340 58.200 -0.194 0.000 1.011 139 S CB -0.116 62.906 63.200 -0.298 0.000 0.852 139 S HN 0.268 nan 8.310 nan 0.000 0.457 140 M N 1.472 121.025 119.600 -0.079 0.000 2.117 140 M HA -0.044 4.436 4.480 -0.000 0.000 0.262 140 M C 2.071 178.419 176.300 0.080 0.000 1.065 140 M CA 1.349 56.651 55.300 0.004 0.000 1.114 140 M CB -1.371 31.223 32.600 -0.010 0.000 1.361 140 M HN 0.302 nan 8.290 nan 0.000 0.408 141 E N -0.252 119.967 120.200 0.031 0.000 2.047 141 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 141 E C 2.233 178.876 176.600 0.071 0.000 0.987 141 E CA 1.341 57.768 56.400 0.045 0.000 0.799 141 E CB -0.205 29.509 29.700 0.024 0.000 0.752 141 E HN 0.347 nan 8.360 nan 0.000 0.449 142 V N 2.114 122.069 119.914 0.069 0.000 2.446 142 V HA -0.129 3.991 4.120 -0.000 0.000 0.244 142 V C 1.654 177.817 176.094 0.114 0.000 1.039 142 V CA 1.377 63.767 62.300 0.150 0.000 1.045 142 V CB -0.432 31.475 31.823 0.139 0.000 0.681 142 V HN 0.136 nan 8.190 nan 0.000 0.459 143 N N -0.816 117.859 118.700 -0.042 0.000 2.416 143 N HA 0.022 4.762 4.740 -0.000 0.000 0.177 143 N C 1.285 176.467 175.510 -0.547 0.000 1.036 143 N CA 1.014 53.897 53.050 -0.280 0.000 0.901 143 N CB 0.081 38.438 38.487 -0.215 0.000 0.976 143 N HN 0.580 nan 8.380 nan 0.000 0.444 144 F N -0.144 119.589 119.950 -0.362 0.000 2.362 144 F HA 0.297 4.824 4.527 -0.000 0.000 0.264 144 F C 1.772 177.514 175.800 -0.095 0.000 0.905 144 F CA -0.285 57.536 58.000 -0.299 0.000 1.142 144 F CB -0.658 38.214 39.000 -0.212 0.000 1.250 144 F HN -0.184 nan 8.300 nan 0.000 0.771 145 L N 1.078 122.143 121.223 -0.263 0.000 2.081 145 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 145 L C 2.506 179.251 176.870 -0.207 0.000 1.080 145 L CA 2.380 56.998 54.840 -0.368 0.000 0.754 145 L CB -0.680 41.341 42.059 -0.063 0.000 0.893 145 L HN 0.470 nan 8.230 nan 0.000 0.433 146 S N -2.623 113.090 115.700 0.022 0.000 2.461 146 S HA -0.139 4.331 4.470 -0.000 0.000 0.228 146 S C 1.894 176.624 174.600 0.218 0.000 1.005 146 S CA 0.429 58.713 58.200 0.141 0.000 0.942 146 S CB -0.739 62.621 63.200 0.265 0.000 0.776 146 S HN 0.418 nan 8.310 nan 0.000 0.514 147 Y N 2.129 122.400 120.300 -0.049 0.000 2.200 147 Y HA 0.039 4.589 4.550 -0.000 0.000 0.290 147 Y C 2.709 178.637 175.900 0.046 0.000 1.137 147 Y CA 0.040 58.161 58.100 0.036 0.000 1.163 147 Y CB -0.933 37.551 38.460 0.040 0.000 0.988 147 Y HN 0.128 nan 8.280 nan 0.000 0.518 148 V N -1.175 118.676 119.914 -0.105 0.000 2.261 148 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 148 V C 2.335 178.367 176.094 -0.104 0.000 1.047 148 V CA 1.630 63.736 62.300 -0.323 0.000 1.015 148 V CB -1.100 30.204 31.823 -0.865 0.000 0.642 148 V HN 0.188 nan 8.190 nan 0.000 0.446 149 V N -0.018 119.845 119.914 -0.086 0.000 2.252 149 V HA -0.301 3.819 4.120 -0.000 0.000 0.249 149 V C 2.353 178.459 176.094 0.020 0.000 1.056 149 V CA 2.316 64.602 62.300 -0.024 0.000 1.022 149 V CB -0.629 31.188 31.823 -0.010 0.000 0.641 149 V HN 0.457 nan 8.190 nan 0.000 0.445 150 L N -0.548 120.704 121.223 0.048 0.000 2.127 150 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 150 L C 2.564 179.478 176.870 0.074 0.000 1.089 150 L CA 1.835 56.710 54.840 0.058 0.000 0.757 150 L CB -0.935 41.160 42.059 0.060 0.000 0.899 150 L HN 0.357 nan 8.230 nan 0.000 0.434 151 T N -0.769 113.859 114.554 0.123 0.000 2.737 151 T HA -0.131 4.219 4.350 -0.000 0.000 0.265 151 T C 2.015 176.792 174.700 0.127 0.000 1.038 151 T CA 1.284 63.492 62.100 0.181 0.000 1.144 151 T CB -0.101 68.963 68.868 0.327 0.000 0.866 151 T HN 0.038 nan 8.240 nan 0.000 0.434 152 V N 1.740 121.710 119.914 0.093 0.000 2.332 152 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 152 V C 2.799 178.913 176.094 0.034 0.000 1.055 152 V CA 1.770 64.110 62.300 0.068 0.000 1.038 152 V CB -1.043 30.808 31.823 0.048 0.000 0.651 152 V HN 0.527 nan 8.190 nan 0.000 0.450 153 A N -0.714 122.116 122.820 0.016 0.000 2.121 153 A HA 0.119 4.439 4.320 -0.000 0.000 0.218 153 A C 2.190 179.758 177.584 -0.026 0.000 1.154 153 A CA 1.686 53.715 52.037 -0.014 0.000 0.679 153 A CB -0.349 18.633 19.000 -0.030 0.000 0.795 153 A HN 0.574 nan 8.150 nan 0.000 0.458 154 A N -1.402 121.417 122.820 -0.003 0.000 2.140 154 A HA 0.361 4.681 4.320 -0.000 0.000 0.209 154 A C 1.797 179.378 177.584 -0.006 0.000 1.181 154 A CA 0.611 52.639 52.037 -0.014 0.000 0.824 154 A CB -0.306 18.697 19.000 0.006 0.000 0.879 154 A HN 0.377 nan 8.150 nan 0.000 0.480 155 L N 0.795 122.026 121.223 0.013 0.000 2.012 155 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 155 L C -0.789 176.056 176.870 -0.042 0.000 1.073 155 L CA 2.454 57.291 54.840 -0.005 0.000 0.748 155 L CB -1.098 40.966 42.059 0.009 0.000 0.891 155 L HN 0.147 nan 8.230 nan 0.000 0.431 156 P HA -0.237 nan 4.420 nan 0.000 0.215 156 P C 2.015 179.286 177.300 -0.050 0.000 1.163 156 P CA 1.970 65.041 63.100 -0.047 0.000 0.894 156 P CB -0.134 31.541 31.700 -0.042 0.000 0.791 157 M N -2.035 117.536 119.600 -0.048 0.000 2.229 157 M HA -0.095 4.385 4.480 -0.000 0.000 0.264 157 M C 2.066 178.341 176.300 -0.041 0.000 1.063 157 M CA 1.524 56.795 55.300 -0.049 0.000 1.114 157 M CB -0.738 31.827 32.600 -0.059 0.000 1.387 157 M HN -0.063 nan 8.290 nan 0.000 0.420 158 L N -0.288 120.914 121.223 -0.036 0.000 2.156 158 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 158 L C 2.334 179.177 176.870 -0.045 0.000 1.095 158 L CA 1.012 55.836 54.840 -0.027 0.000 0.770 158 L CB -0.488 41.567 42.059 -0.008 0.000 0.914 158 L HN 0.240 nan 8.230 nan 0.000 0.439 159 K N -0.185 120.175 120.400 -0.067 0.000 2.155 159 K HA -0.183 4.137 4.320 -0.000 0.000 0.203 159 K C 2.107 178.674 176.600 -0.056 0.000 1.052 159 K CA 0.950 57.190 56.287 -0.080 0.000 0.948 159 K CB -0.033 32.408 32.500 -0.098 0.000 0.728 159 K HN 0.173 nan 8.250 nan 0.000 0.448 160 Q N 0.413 120.185 119.800 -0.047 0.000 2.226 160 Q HA -0.103 4.237 4.340 -0.000 0.000 0.204 160 Q C 1.602 177.583 176.000 -0.032 0.000 0.975 160 Q CA 1.707 57.487 55.803 -0.039 0.000 0.866 160 Q CB 0.268 28.983 28.738 -0.040 0.000 0.915 160 Q HN 0.311 nan 8.270 nan 0.000 0.440 161 S N -1.946 113.737 115.700 -0.029 0.000 2.632 161 S HA 0.145 4.615 4.470 -0.000 0.000 0.237 161 S C 0.065 174.657 174.600 -0.013 0.000 1.037 161 S CA -0.173 58.016 58.200 -0.019 0.000 1.009 161 S CB 0.357 63.547 63.200 -0.016 0.000 0.974 161 S HN 0.364 nan 8.310 nan 0.000 0.544 162 N N 1.999 120.688 118.700 -0.019 0.000 2.738 162 N HA -0.102 4.638 4.740 -0.000 0.000 0.249 162 N C 0.412 175.924 175.510 0.004 0.000 1.047 162 N CA 0.864 53.907 53.050 -0.012 0.000 0.707 162 N CB -1.703 36.780 38.487 -0.006 0.000 0.937 162 N HN 0.695 nan 8.380 nan 0.000 0.545 163 G N -0.673 108.130 108.800 0.004 0.000 2.489 163 G HA2 0.564 4.524 3.960 -0.000 0.000 0.271 163 G HA3 0.564 4.524 3.960 -0.000 0.000 0.271 163 G C -0.254 174.668 174.900 0.036 0.000 1.427 163 G CA -0.098 45.013 45.100 0.019 0.000 1.057 163 G HN 0.211 nan 8.290 nan 0.000 0.532 164 S N -0.986 114.740 115.700 0.043 0.000 2.538 164 S HA 0.494 4.964 4.470 -0.000 0.000 0.288 164 S C -0.546 174.087 174.600 0.056 0.000 1.108 164 S CA -0.353 57.880 58.200 0.055 0.000 0.971 164 S CB 1.692 64.920 63.200 0.046 0.000 1.041 164 S HN 0.440 nan 8.310 nan 0.000 0.483 165 I N 2.456 123.073 120.570 0.078 0.000 2.331 165 I HA 0.372 4.542 4.170 -0.000 0.000 0.292 165 I C -0.817 175.296 176.117 -0.006 0.000 0.998 165 I CA -0.713 60.621 61.300 0.056 0.000 1.267 165 I CB 1.299 39.382 38.000 0.137 0.000 1.386 165 I HN 0.257 nan 8.210 nan 0.000 0.476 166 V N 7.549 127.433 119.914 -0.050 0.000 2.350 166 V HA 0.285 4.405 4.120 -0.000 0.000 0.285 166 V C -0.031 175.981 176.094 -0.138 0.000 1.014 166 V CA -0.654 61.598 62.300 -0.079 0.000 0.831 166 V CB 1.612 33.403 31.823 -0.053 0.000 1.000 166 V HN 0.384 nan 8.190 nan 0.000 0.433 167 V N 5.870 125.673 119.914 -0.185 0.000 2.370 167 V HA 0.374 4.494 4.120 -0.000 0.000 0.279 167 V C 0.082 176.120 176.094 -0.093 0.000 1.029 167 V CA -0.593 61.584 62.300 -0.205 0.000 0.870 167 V CB 1.793 33.346 31.823 -0.449 0.000 0.984 167 V HN 0.592 nan 8.190 nan 0.000 0.451 168 V N 4.752 124.666 119.914 0.000 0.000 2.364 168 V HA 0.436 4.556 4.120 -0.000 0.000 0.272 168 V C 0.463 176.551 176.094 -0.009 0.000 1.036 168 V CA 0.410 62.707 62.300 -0.005 0.000 0.880 168 V CB 1.235 33.066 31.823 0.014 0.000 0.991 168 V HN 0.960 nan 8.190 nan 0.000 0.460 169 S N 3.464 119.138 115.700 -0.044 0.000 2.788 169 S HA 0.829 5.299 4.470 -0.000 0.000 0.291 169 S C -0.182 174.410 174.600 -0.013 0.000 1.061 169 S CA -0.073 58.089 58.200 -0.062 0.000 0.923 169 S CB 1.953 65.100 63.200 -0.090 0.000 1.339 169 S HN 0.824 nan 8.310 nan 0.000 0.591 170 S N -0.868 114.829 115.700 -0.004 0.000 2.638 170 S HA 0.479 4.949 4.470 -0.000 0.000 0.274 170 S C 0.538 175.201 174.600 0.105 0.000 1.157 170 S CA -0.663 57.583 58.200 0.077 0.000 0.826 170 S CB 0.597 63.885 63.200 0.145 0.000 1.139 170 S HN 0.603 nan 8.310 nan 0.000 0.474 171 L N 1.838 123.164 121.223 0.171 0.000 2.191 171 L HA -0.008 4.332 4.340 -0.000 0.000 0.212 171 L C 2.610 179.713 176.870 0.387 0.000 1.103 171 L CA 1.545 56.545 54.840 0.268 0.000 0.769 171 L CB -0.595 41.673 42.059 0.349 0.000 0.908 171 L HN 0.835 nan 8.230 nan 0.000 0.438 172 A N -0.173 122.865 122.820 0.363 0.000 2.209 172 A HA 0.028 4.348 4.320 -0.000 0.000 0.212 172 A C 2.090 179.908 177.584 0.390 0.000 1.158 172 A CA 1.126 53.441 52.037 0.464 0.000 0.742 172 A CB -0.621 18.618 19.000 0.399 0.000 0.790 172 A HN 0.424 nan 8.150 nan 0.000 0.472 173 G N -1.631 107.261 108.800 0.152 0.000 3.042 173 G HA2 0.181 4.141 3.960 -0.000 0.000 0.212 173 G HA3 0.181 4.141 3.960 -0.000 0.000 0.212 173 G C 1.241 175.784 174.900 -0.595 0.000 1.166 173 G CA 0.157 45.206 45.100 -0.084 0.000 0.767 173 G HN 0.293 nan 8.290 nan 0.000 0.546 174 K N -0.479 119.758 120.400 -0.271 0.000 2.504 174 K HA 0.216 4.536 4.320 -0.000 0.000 0.203 174 K C 0.432 177.030 176.600 -0.002 0.000 1.350 174 K CA 0.381 56.488 56.287 -0.300 0.000 0.953 174 K CB 1.211 33.672 32.500 -0.064 0.000 1.243 174 K HN 0.293 nan 8.250 nan 0.000 0.534 175 V N -1.547 118.496 119.914 0.216 0.000 3.040 175 V HA 0.851 4.971 4.120 -0.000 0.000 0.312 175 V C -0.635 175.619 176.094 0.266 0.000 1.115 175 V CA -1.409 61.019 62.300 0.214 0.000 0.998 175 V CB 1.745 33.583 31.823 0.024 0.000 1.042 175 V HN 0.064 nan 8.190 nan 0.000 0.433 176 A N 2.374 125.254 122.820 0.099 0.000 2.363 176 A HA 0.800 5.120 4.320 -0.000 0.000 0.270 176 A C -1.075 176.470 177.584 -0.064 0.000 1.121 176 A CA -0.211 51.854 52.037 0.047 0.000 0.800 176 A CB 0.048 19.029 19.000 -0.031 0.000 1.052 176 A HN 0.963 nan 8.150 nan 0.000 0.493 177 Y N 1.827 122.170 120.300 0.072 0.000 2.462 177 Y HA 0.502 5.052 4.550 -0.000 0.000 0.346 177 Y C -1.880 174.044 175.900 0.041 0.000 0.976 177 Y CA -1.922 56.216 58.100 0.064 0.000 1.044 177 Y CB 1.838 40.349 38.460 0.086 0.000 1.230 177 Y HN 0.571 nan 8.280 nan 0.000 0.455 178 P HA 0.232 nan 4.420 nan 0.000 0.274 178 P C -0.160 177.207 177.300 0.112 0.000 1.231 178 P CA -0.080 63.090 63.100 0.116 0.000 0.790 178 P CB 1.193 32.945 31.700 0.087 0.000 0.951 179 M N -1.207 118.438 119.600 0.075 0.000 2.990 179 M HA -0.183 4.297 4.480 -0.000 0.000 0.206 179 M C 0.261 176.587 176.300 0.042 0.000 0.594 179 M CA 1.146 56.473 55.300 0.045 0.000 0.787 179 M CB -2.004 30.610 32.600 0.025 0.000 2.812 179 M HN 0.260 nan 8.290 nan 0.000 0.300 180 V N -3.564 116.399 119.914 0.082 0.000 2.771 180 V HA 0.759 4.879 4.120 -0.000 0.000 0.355 180 V C 1.241 177.433 176.094 0.164 0.000 1.289 180 V CA 0.148 62.517 62.300 0.114 0.000 1.231 180 V CB 0.047 31.923 31.823 0.088 0.000 1.396 180 V HN 0.344 nan 8.190 nan 0.000 0.628 181 A N 1.843 124.718 122.820 0.090 0.000 1.841 181 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 181 A C 2.463 180.028 177.584 -0.033 0.000 1.199 181 A CA 2.637 54.668 52.037 -0.009 0.000 0.621 181 A CB -0.970 17.969 19.000 -0.101 0.000 0.835 181 A HN 1.286 nan 8.150 nan 0.000 0.445 182 A N -1.595 121.226 122.820 0.002 0.000 1.917 182 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 182 A C 2.204 179.782 177.584 -0.010 0.000 1.182 182 A CA 2.029 54.048 52.037 -0.031 0.000 0.633 182 A CB -0.911 18.109 19.000 0.034 0.000 0.819 182 A HN 0.921 nan 8.150 nan 0.000 0.448 183 Y N 0.080 120.352 120.300 -0.046 0.000 2.220 183 Y HA -0.074 4.476 4.550 -0.000 0.000 0.291 183 Y C 2.832 178.724 175.900 -0.014 0.000 1.129 183 Y CA 1.720 59.799 58.100 -0.035 0.000 1.161 183 Y CB -0.420 38.049 38.460 0.015 0.000 0.997 183 Y HN 0.288 nan 8.280 nan 0.000 0.522 184 S N 0.145 115.894 115.700 0.082 0.000 2.368 184 S HA -0.169 4.301 4.470 -0.000 0.000 0.224 184 S C 2.264 176.835 174.600 -0.048 0.000 1.029 184 S CA 1.162 59.382 58.200 0.033 0.000 0.988 184 S CB -0.854 62.407 63.200 0.102 0.000 0.838 184 S HN 0.667 nan 8.310 nan 0.000 0.462 185 A N 1.434 124.173 122.820 -0.135 0.000 1.865 185 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 185 A C 2.478 179.969 177.584 -0.154 0.000 1.191 185 A CA 2.562 54.489 52.037 -0.182 0.000 0.623 185 A CB -1.450 17.430 19.000 -0.200 0.000 0.826 185 A HN 0.827 nan 8.150 nan 0.000 0.444 186 S N -0.579 115.014 115.700 -0.178 0.000 2.382 186 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 186 S C 1.855 176.340 174.600 -0.191 0.000 1.027 186 S CA 1.454 59.532 58.200 -0.202 0.000 0.991 186 S CB -0.275 62.816 63.200 -0.181 0.000 0.823 186 S HN 0.469 nan 8.310 nan 0.000 0.469 187 K N 0.295 120.566 120.400 -0.215 0.000 2.217 187 K HA 0.166 4.486 4.320 -0.000 0.000 0.202 187 K C 1.686 178.265 176.600 -0.034 0.000 1.051 187 K CA 0.661 56.835 56.287 -0.188 0.000 0.952 187 K CB -0.546 31.757 32.500 -0.328 0.000 0.736 187 K HN 0.518 nan 8.250 nan 0.000 0.453 188 F N 1.395 121.249 119.950 -0.161 0.000 2.146 188 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 188 F C 2.448 178.177 175.800 -0.118 0.000 1.096 188 F CA 1.005 58.940 58.000 -0.108 0.000 1.275 188 F CB -0.187 38.749 39.000 -0.106 0.000 1.008 188 F HN 0.014 nan 8.300 nan 0.000 0.480 189 A N 0.243 123.037 122.820 -0.044 0.000 1.908 189 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 189 A C 2.157 179.718 177.584 -0.038 0.000 1.181 189 A CA 1.419 53.281 52.037 -0.291 0.000 0.627 189 A CB -1.099 17.367 19.000 -0.889 0.000 0.818 189 A HN 0.403 nan 8.150 nan 0.000 0.445 190 L N -0.594 120.725 121.223 0.160 0.000 2.079 190 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 190 L C 2.418 179.537 176.870 0.415 0.000 1.081 190 L CA 1.706 56.827 54.840 0.468 0.000 0.752 190 L CB -0.559 41.626 42.059 0.211 0.000 0.896 190 L HN 0.413 nan 8.230 nan 0.000 0.433 191 D N 0.047 120.540 120.400 0.156 0.000 2.097 191 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 191 D C 2.129 178.495 176.300 0.110 0.000 0.984 191 D CA 1.456 55.503 54.000 0.080 0.000 0.826 191 D CB -0.180 40.567 40.800 -0.087 0.000 0.973 191 D HN 0.182 nan 8.370 nan 0.000 0.460 192 G N -0.549 108.307 108.800 0.093 0.000 2.476 192 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 192 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 192 G C 1.659 176.629 174.900 0.117 0.000 1.164 192 G CA 0.832 45.978 45.100 0.077 0.000 0.768 192 G HN 0.365 nan 8.290 nan 0.000 0.560 193 F N 0.137 120.126 119.950 0.066 0.000 2.074 193 F HA 0.184 4.711 4.527 -0.000 0.000 0.290 193 F C 2.437 178.166 175.800 -0.119 0.000 1.118 193 F CA 1.213 59.203 58.000 -0.016 0.000 1.199 193 F CB -0.104 38.928 39.000 0.054 0.000 1.012 193 F HN 0.103 nan 8.300 nan 0.000 0.472 194 F N 0.122 120.218 119.950 0.244 0.000 2.186 194 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 194 F C 2.645 178.403 175.800 -0.069 0.000 1.090 194 F CA 1.507 59.554 58.000 0.077 0.000 1.307 194 F CB -0.970 38.123 39.000 0.156 0.000 1.019 194 F HN -0.115 nan 8.300 nan 0.000 0.489 195 S N -0.901 114.873 115.700 0.123 0.000 2.382 195 S HA -0.204 4.266 4.470 -0.000 0.000 0.228 195 S C 2.256 176.816 174.600 -0.067 0.000 1.027 195 S CA 1.344 59.558 58.200 0.023 0.000 0.991 195 S CB -0.470 62.744 63.200 0.023 0.000 0.823 195 S HN 0.399 nan 8.310 nan 0.000 0.469 196 S N 1.942 117.565 115.700 -0.129 0.000 2.371 196 S HA -0.019 4.451 4.470 -0.000 0.000 0.224 196 S C 1.858 176.260 174.600 -0.329 0.000 1.029 196 S CA 1.040 59.114 58.200 -0.209 0.000 0.978 196 S CB -0.451 62.618 63.200 -0.218 0.000 0.833 196 S HN 0.626 nan 8.310 nan 0.000 0.466 197 I N -0.871 119.393 120.570 -0.510 0.000 3.291 197 I HA 0.200 4.370 4.170 -0.000 0.000 0.279 197 I C 2.285 177.972 176.117 -0.718 0.000 1.294 197 I CA 0.615 61.512 61.300 -0.672 0.000 1.428 197 I CB -0.247 37.220 38.000 -0.889 0.000 1.070 197 I HN 0.141 nan 8.210 nan 0.000 0.478 198 R N 2.032 122.300 120.500 -0.388 0.000 2.073 198 R HA -0.056 4.284 4.340 -0.000 0.000 0.229 198 R C 2.071 178.296 176.300 -0.125 0.000 1.120 198 R CA 1.212 57.177 56.100 -0.225 0.000 0.967 198 R CB -0.004 30.261 30.300 -0.059 0.000 0.862 198 R HN 0.411 nan 8.270 nan 0.000 0.436 199 K N 0.255 120.586 120.400 -0.116 0.000 2.148 199 K HA -0.135 4.185 4.320 -0.000 0.000 0.204 199 K C 1.938 178.505 176.600 -0.056 0.000 1.050 199 K CA 1.343 57.595 56.287 -0.058 0.000 0.942 199 K CB -0.021 32.446 32.500 -0.055 0.000 0.724 199 K HN 0.333 nan 8.250 nan 0.000 0.446 200 E N 0.163 120.287 120.200 -0.128 0.000 2.051 200 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 200 E C 1.748 178.403 176.600 0.092 0.000 0.991 200 E CA 1.100 57.461 56.400 -0.066 0.000 0.799 200 E CB -0.085 29.528 29.700 -0.144 0.000 0.748 200 E HN 0.296 nan 8.360 nan 0.000 0.449 201 Y N 0.427 120.710 120.300 -0.029 0.000 2.483 201 Y HA -0.106 4.444 4.550 -0.000 0.000 0.291 201 Y C 2.521 178.419 175.900 -0.002 0.000 1.143 201 Y CA 0.434 58.528 58.100 -0.010 0.000 1.289 201 Y CB -0.730 37.732 38.460 0.003 0.000 0.983 201 Y HN -0.009 nan 8.280 nan 0.000 0.556 202 S N -0.487 115.300 115.700 0.145 0.000 2.362 202 S HA -0.095 4.375 4.470 -0.000 0.000 0.221 202 S C 2.311 176.948 174.600 0.061 0.000 1.032 202 S CA 1.104 59.356 58.200 0.087 0.000 0.973 202 S CB -0.635 62.600 63.200 0.059 0.000 0.849 202 S HN 0.328 nan 8.310 nan 0.000 0.465 203 V N 0.365 120.309 119.914 0.049 0.000 2.453 203 V HA 0.034 4.154 4.120 -0.000 0.000 0.247 203 V C 1.831 177.947 176.094 0.036 0.000 1.048 203 V CA 2.274 64.594 62.300 0.032 0.000 1.049 203 V CB -0.938 30.895 31.823 0.017 0.000 0.672 203 V HN 0.422 nan 8.190 nan 0.000 0.457 204 S N -0.320 115.414 115.700 0.057 0.000 2.515 204 S HA 0.146 4.616 4.470 -0.000 0.000 0.231 204 S C 0.956 175.572 174.600 0.027 0.000 0.987 204 S CA 0.606 58.834 58.200 0.046 0.000 0.936 204 S CB -0.421 62.823 63.200 0.074 0.000 0.766 204 S HN 0.743 nan 8.310 nan 0.000 0.528 205 R N 0.329 120.851 120.500 0.037 0.000 3.422 205 R HA -0.122 4.218 4.340 -0.000 0.000 0.267 205 R C -1.121 175.174 176.300 -0.008 0.000 1.074 205 R CA 0.032 56.145 56.100 0.021 0.000 0.718 205 R CB -2.219 28.088 30.300 0.012 0.000 1.157 205 R HN 0.149 nan 8.270 nan 0.000 0.440 206 V N 1.247 121.148 119.914 -0.022 0.000 2.432 206 V HA 0.072 4.192 4.120 -0.000 0.000 0.271 206 V C 0.964 177.007 176.094 -0.085 0.000 1.046 206 V CA -0.282 61.936 62.300 -0.137 0.000 0.945 206 V CB 1.479 33.052 31.823 -0.417 0.000 0.992 206 V HN 0.224 nan 8.190 nan 0.000 0.471 207 N N 4.441 123.095 118.700 -0.076 0.000 2.802 207 N HA 0.183 4.923 4.740 -0.000 0.000 0.288 207 N C -0.740 174.759 175.510 -0.019 0.000 1.268 207 N CA 0.111 53.148 53.050 -0.022 0.000 1.035 207 N CB 0.159 38.637 38.487 -0.016 0.000 1.353 207 N HN 0.468 nan 8.380 nan 0.000 0.522 208 V N 0.675 120.578 119.914 -0.019 0.000 2.448 208 V HA 0.426 4.546 4.120 -0.000 0.000 0.295 208 V C 0.086 176.275 176.094 0.158 0.000 1.025 208 V CA -1.002 61.321 62.300 0.037 0.000 0.859 208 V CB 1.563 33.370 31.823 -0.026 0.000 0.988 208 V HN 0.404 nan 8.190 nan 0.000 0.431 209 S N 5.428 121.202 115.700 0.125 0.000 2.585 209 S HA 0.787 5.257 4.470 -0.000 0.000 0.277 209 S C -0.668 174.012 174.600 0.134 0.000 1.241 209 S CA -0.608 57.668 58.200 0.126 0.000 1.041 209 S CB 1.227 64.476 63.200 0.081 0.000 0.987 209 S HN 0.509 nan 8.310 nan 0.000 0.512 210 I N 2.262 122.906 120.570 0.123 0.000 2.410 210 I HA 0.279 4.449 4.170 -0.000 0.000 0.286 210 I C -0.507 175.633 176.117 0.039 0.000 1.009 210 I CA -0.431 60.931 61.300 0.102 0.000 1.111 210 I CB 2.075 40.168 38.000 0.154 0.000 1.262 210 I HN 0.640 nan 8.210 nan 0.000 0.443 211 T N 7.091 121.642 114.554 -0.004 0.000 2.874 211 T HA 0.354 4.704 4.350 -0.000 0.000 0.321 211 T C -0.347 174.302 174.700 -0.085 0.000 1.075 211 T CA -0.360 61.717 62.100 -0.039 0.000 0.966 211 T CB 0.767 69.612 68.868 -0.038 0.000 1.001 211 T HN 0.208 nan 8.240 nan 0.000 0.476 212 L N 4.433 125.599 121.223 -0.094 0.000 2.315 212 L HA 0.380 4.720 4.340 -0.000 0.000 0.283 212 L C -0.364 176.398 176.870 -0.179 0.000 1.089 212 L CA -0.346 54.418 54.840 -0.126 0.000 0.833 212 L CB -0.187 41.812 42.059 -0.099 0.000 1.170 212 L HN 0.713 nan 8.230 nan 0.000 0.442 213 C N 5.137 124.344 119.300 -0.154 0.000 2.303 213 C HA 0.426 4.886 4.460 -0.000 0.000 0.341 213 C C 0.276 175.183 174.990 -0.138 0.000 1.244 213 C CA -1.160 57.763 59.018 -0.159 0.000 1.765 213 C CB 0.015 27.694 27.740 -0.102 0.000 2.379 213 C HN 0.526 nan 8.230 nan 0.000 0.530 214 V N 6.248 126.046 119.914 -0.193 0.000 2.334 214 V HA 0.307 4.427 4.120 -0.000 0.000 0.267 214 V C 0.113 176.247 176.094 0.066 0.000 1.040 214 V CA 0.066 62.329 62.300 -0.061 0.000 0.866 214 V CB 0.345 32.146 31.823 -0.036 0.000 1.019 214 V HN 0.692 nan 8.190 nan 0.000 0.468 215 L N 4.496 125.773 121.223 0.090 0.000 2.317 215 L HA 0.709 5.049 4.340 -0.000 0.000 0.281 215 L C 1.029 177.989 176.870 0.150 0.000 1.024 215 L CA -0.303 54.625 54.840 0.147 0.000 0.810 215 L CB 1.658 43.787 42.059 0.117 0.000 1.240 215 L HN 0.690 nan 8.230 nan 0.000 0.427 216 G N 1.792 110.691 108.800 0.166 0.000 2.508 216 G HA2 0.347 4.307 3.960 -0.000 0.000 0.278 216 G HA3 0.347 4.307 3.960 -0.000 0.000 0.278 216 G C -0.615 174.344 174.900 0.099 0.000 1.389 216 G CA -0.727 44.447 45.100 0.124 0.000 1.050 216 G HN 0.418 nan 8.290 nan 0.000 0.522 217 L N 0.568 121.827 121.223 0.061 0.000 2.534 217 L HA 0.230 4.570 4.340 -0.000 0.000 0.271 217 L C -0.270 176.642 176.870 0.071 0.000 1.178 217 L CA -0.001 54.861 54.840 0.038 0.000 0.907 217 L CB -0.066 41.999 42.059 0.010 0.000 1.164 217 L HN 0.116 nan 8.230 nan 0.000 0.482 218 I N 4.220 124.833 120.570 0.071 0.000 2.460 218 I HA 0.217 4.387 4.170 -0.000 0.000 0.298 218 I C 0.237 176.385 176.117 0.051 0.000 0.989 218 I CA -0.709 60.645 61.300 0.090 0.000 1.173 218 I CB 1.459 39.514 38.000 0.091 0.000 1.338 218 I HN 0.608 nan 8.210 nan 0.000 0.456 219 D N 2.201 122.634 120.400 0.055 0.000 2.856 219 D HA -0.016 4.624 4.640 -0.000 0.000 0.242 219 D C 0.490 176.803 176.300 0.022 0.000 1.226 219 D CA -0.367 53.653 54.000 0.033 0.000 0.855 219 D CB -0.675 40.147 40.800 0.037 0.000 1.065 219 D HN 0.549 nan 8.370 nan 0.000 0.462 220 T N -3.479 111.084 114.554 0.016 0.000 2.913 220 T HA 0.122 4.472 4.350 -0.000 0.000 0.297 220 T C 1.198 175.897 174.700 -0.002 0.000 1.029 220 T CA -0.597 61.507 62.100 0.007 0.000 1.104 220 T CB 1.954 70.824 68.868 0.005 0.000 0.964 220 T HN 0.079 nan 8.240 nan 0.000 0.532 221 E N 2.101 122.299 120.200 -0.004 0.000 2.113 221 E HA -0.246 4.104 4.350 -0.000 0.000 0.210 221 E C 1.970 178.561 176.600 -0.015 0.000 1.040 221 E CA 2.707 59.101 56.400 -0.009 0.000 0.847 221 E CB -0.960 28.734 29.700 -0.010 0.000 0.755 221 E HN 0.849 nan 8.360 nan 0.000 0.459 222 T N -0.054 114.491 114.554 -0.016 0.000 2.821 222 T HA -0.036 4.314 4.350 -0.000 0.000 0.267 222 T C 1.860 176.539 174.700 -0.035 0.000 1.046 222 T CA 1.282 63.369 62.100 -0.022 0.000 1.139 222 T CB -0.477 68.381 68.868 -0.016 0.000 0.871 222 T HN 0.381 nan 8.240 nan 0.000 0.454 223 A N 2.035 124.835 122.820 -0.033 0.000 1.902 223 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 223 A C 2.333 179.888 177.584 -0.048 0.000 1.181 223 A CA 1.291 53.300 52.037 -0.047 0.000 0.623 223 A CB -0.558 18.422 19.000 -0.033 0.000 0.818 223 A HN 0.284 nan 8.150 nan 0.000 0.443 224 M N -0.210 119.370 119.600 -0.033 0.000 2.086 224 M HA -0.112 4.368 4.480 -0.000 0.000 0.261 224 M C 1.990 178.266 176.300 -0.040 0.000 1.067 224 M CA 1.596 56.877 55.300 -0.033 0.000 1.116 224 M CB -1.235 31.353 32.600 -0.019 0.000 1.348 224 M HN 0.389 nan 8.290 nan 0.000 0.407 225 K N 0.137 120.516 120.400 -0.036 0.000 2.063 225 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 225 K C 2.087 178.658 176.600 -0.048 0.000 1.048 225 K CA 1.556 57.821 56.287 -0.037 0.000 0.928 225 K CB -0.225 32.257 32.500 -0.030 0.000 0.713 225 K HN 0.309 nan 8.250 nan 0.000 0.442 226 A N 0.917 123.702 122.820 -0.058 0.000 1.930 226 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 226 A C 2.224 179.758 177.584 -0.082 0.000 1.175 226 A CA 1.815 53.808 52.037 -0.072 0.000 0.627 226 A CB -0.441 18.505 19.000 -0.090 0.000 0.815 226 A HN 0.230 nan 8.150 nan 0.000 0.443 227 V N -2.065 117.797 119.914 -0.087 0.000 3.307 227 V HA 0.133 4.253 4.120 -0.000 0.000 0.253 227 V C 1.191 177.209 176.094 -0.127 0.000 1.149 227 V CA 0.619 62.856 62.300 -0.106 0.000 1.112 227 V CB -1.106 30.653 31.823 -0.107 0.000 0.777 227 V HN 0.564 nan 8.190 nan 0.000 0.464 228 S N 0.909 116.547 115.700 -0.103 0.000 2.549 228 S HA 0.513 4.983 4.470 -0.000 0.000 0.283 228 S C 1.317 175.854 174.600 -0.105 0.000 1.320 228 S CA 0.744 58.877 58.200 -0.112 0.000 1.058 228 S CB 0.478 63.640 63.200 -0.064 0.000 0.882 228 S HN 2.052 nan 8.310 nan 0.000 0.498 229 G N 3.299 112.020 108.800 -0.132 0.000 2.336 229 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.233 229 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.233 229 G C 0.605 175.444 174.900 -0.102 0.000 1.053 229 G CA 0.401 45.462 45.100 -0.065 0.000 0.625 229 G HN 0.782 nan 8.290 nan 0.000 0.511 230 I N 0.153 120.620 120.570 -0.172 0.000 2.947 230 I HA 0.294 4.464 4.170 -0.000 0.000 0.263 230 I C 0.618 176.605 176.117 -0.217 0.000 1.130 230 I CA 0.421 61.645 61.300 -0.126 0.000 1.448 230 I CB 0.476 38.431 38.000 -0.075 0.000 1.222 230 I HN 0.042 nan 8.210 nan 0.000 0.453 231 V N 2.241 121.962 119.914 -0.321 0.000 2.448 231 V HA 0.306 4.426 4.120 -0.000 0.000 0.295 231 V C -0.760 175.107 176.094 -0.378 0.000 1.025 231 V CA -0.597 61.562 62.300 -0.234 0.000 0.859 231 V CB 1.114 32.870 31.823 -0.113 0.000 0.988 231 V HN 0.218 nan 8.190 nan 0.000 0.431 232 H N 7.419 126.498 119.070 0.015 0.000 2.683 232 H HA 0.640 5.196 4.556 -0.000 0.000 0.270 232 H C -0.250 175.084 175.328 0.010 0.000 1.201 232 H CA -0.154 55.900 56.048 0.009 0.000 1.277 232 H CB 0.929 30.695 29.762 0.006 0.000 1.400 232 H HN 0.731 nan 8.280 nan 0.000 0.504 233 M N -0.310 119.333 119.600 0.071 0.000 2.643 233 M HA 0.331 4.811 4.480 -0.000 0.000 0.276 233 M C -1.181 175.136 176.300 0.027 0.000 1.200 233 M CA -1.037 54.293 55.300 0.050 0.000 0.863 233 M CB 2.517 35.148 32.600 0.051 0.000 1.711 233 M HN 0.079 nan 8.290 nan 0.000 0.492 234 Q N 1.116 120.927 119.800 0.018 0.000 2.315 234 Q HA 0.419 4.759 4.340 -0.000 0.000 0.289 234 Q C -0.541 175.467 176.000 0.014 0.000 1.044 234 Q CA 0.510 56.319 55.803 0.011 0.000 0.920 234 Q CB 1.117 29.854 28.738 -0.001 0.000 1.214 234 Q HN 0.704 nan 8.270 nan 0.000 0.392 235 A N 2.096 124.927 122.820 0.018 0.000 2.287 235 A HA 0.649 4.969 4.320 -0.000 0.000 0.317 235 A C -0.460 177.153 177.584 0.048 0.000 1.220 235 A CA -0.461 51.594 52.037 0.030 0.000 0.835 235 A CB 1.118 20.132 19.000 0.024 0.000 1.180 235 A HN 0.771 nan 8.150 nan 0.000 0.500 236 A N 4.219 127.083 122.820 0.073 0.000 2.386 236 A HA 0.645 4.965 4.320 -0.000 0.000 0.248 236 A C -2.333 175.356 177.584 0.175 0.000 1.082 236 A CA -1.272 50.842 52.037 0.127 0.000 0.789 236 A CB -0.291 18.812 19.000 0.172 0.000 1.025 236 A HN 0.610 nan 8.150 nan 0.000 0.490 237 P HA 0.117 nan 4.420 nan 0.000 0.276 237 P C 0.244 177.614 177.300 0.117 0.000 1.235 237 P CA -0.331 62.849 63.100 0.133 0.000 0.772 237 P CB 1.020 32.794 31.700 0.124 0.000 0.871 238 K N 3.209 123.654 120.400 0.074 0.000 2.044 238 K HA -0.248 4.072 4.320 -0.000 0.000 0.210 238 K C 1.684 178.309 176.600 0.042 0.000 1.049 238 K CA 1.515 57.829 56.287 0.044 0.000 0.927 238 K CB -0.566 31.952 32.500 0.030 0.000 0.713 238 K HN 0.339 nan 8.250 nan 0.000 0.443 239 E N 1.090 121.335 120.200 0.075 0.000 2.023 239 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 239 E C 2.278 178.979 176.600 0.170 0.000 1.003 239 E CA 1.575 58.059 56.400 0.139 0.000 0.809 239 E CB -0.016 29.760 29.700 0.126 0.000 0.755 239 E HN 0.481 nan 8.360 nan 0.000 0.449 240 E N -0.108 120.142 120.200 0.084 0.000 2.110 240 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 240 E C 2.227 178.677 176.600 -0.250 0.000 0.988 240 E CA 1.039 57.440 56.400 0.002 0.000 0.804 240 E CB -0.155 29.614 29.700 0.115 0.000 0.745 240 E HN 0.375 nan 8.360 nan 0.000 0.458 241 C N 0.356 119.428 119.300 -0.381 0.000 2.432 241 C HA -0.073 4.387 4.460 -0.000 0.000 0.277 241 C C 2.886 177.634 174.990 -0.403 0.000 1.249 241 C CA 1.381 59.935 59.018 -0.773 0.000 1.725 241 C CB -1.134 26.331 27.740 -0.458 0.000 2.028 241 C HN 0.564 nan 8.230 nan 0.000 0.477 242 A N 0.257 122.982 122.820 -0.159 0.000 1.892 242 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 242 A C 2.118 179.622 177.584 -0.134 0.000 1.188 242 A CA 2.173 54.184 52.037 -0.043 0.000 0.631 242 A CB -0.946 18.148 19.000 0.158 0.000 0.822 242 A HN 0.691 nan 8.150 nan 0.000 0.447 243 L N -0.519 120.532 121.223 -0.286 0.000 2.093 243 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 243 L C 2.110 178.731 176.870 -0.414 0.000 1.085 243 L CA 2.134 56.651 54.840 -0.538 0.000 0.755 243 L CB -0.586 41.046 42.059 -0.712 0.000 0.904 243 L HN 0.326 nan 8.230 nan 0.000 0.435 244 E N -0.027 119.961 120.200 -0.353 0.000 2.110 244 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 244 E C 2.317 178.773 176.600 -0.239 0.000 0.988 244 E CA 1.620 57.849 56.400 -0.285 0.000 0.804 244 E CB -0.314 29.227 29.700 -0.266 0.000 0.745 244 E HN 0.588 nan 8.360 nan 0.000 0.458 245 I N 0.593 121.027 120.570 -0.227 0.000 2.163 245 I HA -0.246 3.924 4.170 -0.000 0.000 0.240 245 I C 2.380 178.409 176.117 -0.147 0.000 1.081 245 I CA 0.904 62.109 61.300 -0.159 0.000 1.353 245 I CB -0.246 37.676 38.000 -0.129 0.000 1.054 245 I HN 0.017 nan 8.210 nan 0.000 0.407 246 I N 0.558 121.026 120.570 -0.169 0.000 2.286 246 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 246 I C 2.483 178.472 176.117 -0.212 0.000 1.115 246 I CA 1.443 62.659 61.300 -0.140 0.000 1.392 246 I CB -0.370 37.560 38.000 -0.116 0.000 1.065 246 I HN 0.144 nan 8.210 nan 0.000 0.418 247 K N 0.609 120.754 120.400 -0.425 0.000 2.097 247 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 247 K C 2.157 178.636 176.600 -0.203 0.000 1.049 247 K CA 1.519 57.446 56.287 -0.600 0.000 0.933 247 K CB -0.411 31.682 32.500 -0.679 0.000 0.717 247 K HN 0.466 nan 8.250 nan 0.000 0.442 248 G N 0.211 108.928 108.800 -0.139 0.000 2.396 248 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.214 248 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.214 248 G C 1.524 176.412 174.900 -0.020 0.000 1.166 248 G CA 0.760 45.825 45.100 -0.058 0.000 0.793 248 G HN 0.408 nan 8.290 nan 0.000 0.533 249 G N 1.353 110.137 108.800 -0.028 0.000 2.459 249 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.217 249 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.217 249 G C 2.085 177.012 174.900 0.044 0.000 1.183 249 G CA 1.641 46.743 45.100 0.004 0.000 0.776 249 G HN 0.627 nan 8.290 nan 0.000 0.552 250 A N 0.362 123.228 122.820 0.077 0.000 1.978 250 A HA 0.076 4.396 4.320 -0.000 0.000 0.220 250 A C 2.204 179.873 177.584 0.140 0.000 1.170 250 A CA 1.214 53.342 52.037 0.151 0.000 0.636 250 A CB -0.313 18.883 19.000 0.326 0.000 0.810 250 A HN 0.380 nan 8.150 nan 0.000 0.448 251 L N -1.718 119.580 121.223 0.125 0.000 2.611 251 L HA 0.134 4.474 4.340 -0.000 0.000 0.229 251 L C 0.438 177.347 176.870 0.066 0.000 1.137 251 L CA -0.105 54.796 54.840 0.101 0.000 0.901 251 L CB -0.222 41.901 42.059 0.106 0.000 1.098 251 L HN 0.396 nan 8.230 nan 0.000 0.456 252 R N -0.039 120.495 120.500 0.057 0.000 3.627 252 R HA -0.207 4.133 4.340 -0.000 0.000 0.281 252 R C -0.029 176.296 176.300 0.042 0.000 1.140 252 R CA 0.415 56.544 56.100 0.048 0.000 0.761 252 R CB -2.005 28.326 30.300 0.052 0.000 1.181 252 R HN 0.542 nan 8.270 nan 0.000 0.472 253 Q N 0.494 120.313 119.800 0.033 0.000 2.421 253 Q HA 0.021 4.361 4.340 -0.000 0.000 0.255 253 Q C 1.010 177.019 176.000 0.015 0.000 1.013 253 Q CA 0.016 55.836 55.803 0.027 0.000 0.895 253 Q CB 0.604 29.354 28.738 0.020 0.000 1.271 253 Q HN 0.261 nan 8.270 nan 0.000 0.460 254 E N 0.934 121.147 120.200 0.020 0.000 2.046 254 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 254 E C -0.265 176.315 176.600 -0.032 0.000 0.982 254 E CA 0.950 57.357 56.400 0.012 0.000 0.800 254 E CB 0.369 30.087 29.700 0.030 0.000 0.756 254 E HN 0.495 nan 8.360 nan 0.000 0.449 255 E N 0.209 120.374 120.200 -0.059 0.000 2.288 255 E HA 0.454 4.804 4.350 -0.000 0.000 0.268 255 E C -1.254 175.195 176.600 -0.252 0.000 0.885 255 E CA -0.579 55.696 56.400 -0.207 0.000 0.767 255 E CB 3.089 32.621 29.700 -0.280 0.000 1.220 255 E HN -0.167 nan 8.360 nan 0.000 0.427 256 V N 2.334 122.023 119.914 -0.376 0.000 2.588 256 V HA 0.368 4.488 4.120 -0.000 0.000 0.304 256 V C -1.427 174.435 176.094 -0.386 0.000 1.042 256 V CA -0.766 61.386 62.300 -0.246 0.000 0.877 256 V CB 1.063 32.813 31.823 -0.121 0.000 0.996 256 V HN 0.566 nan 8.190 nan 0.000 0.425 257 Y N 3.811 124.154 120.300 0.072 0.000 2.364 257 Y HA 0.662 5.212 4.550 -0.000 0.000 0.340 257 Y C -0.748 175.255 175.900 0.172 0.000 0.975 257 Y CA -0.665 57.491 58.100 0.094 0.000 1.089 257 Y CB 1.898 40.391 38.460 0.056 0.000 1.192 257 Y HN 0.633 nan 8.280 nan 0.000 0.454 258 Y N 2.558 122.950 120.300 0.154 0.000 2.330 258 Y HA 0.440 4.990 4.550 -0.000 0.000 0.324 258 Y C -1.429 174.529 175.900 0.096 0.000 1.093 258 Y CA -0.787 57.370 58.100 0.096 0.000 1.103 258 Y CB 1.480 39.967 38.460 0.046 0.000 1.183 258 Y HN 0.805 nan 8.280 nan 0.000 0.433 259 D N 0.942 121.172 120.400 -0.284 0.000 2.643 259 D HA 0.418 5.058 4.640 -0.000 0.000 0.283 259 D C -0.133 175.999 176.300 -0.281 0.000 1.242 259 D CA -0.287 53.613 54.000 -0.167 0.000 0.863 259 D CB 1.918 42.717 40.800 -0.002 0.000 1.382 259 D HN 0.302 nan 8.370 nan 0.000 0.444 260 S N -0.693 114.925 115.700 -0.138 0.000 2.388 260 S HA 0.053 4.523 4.470 -0.000 0.000 0.223 260 S C 0.927 175.487 174.600 -0.066 0.000 1.034 260 S CA 0.042 58.175 58.200 -0.111 0.000 0.963 260 S CB -0.031 63.137 63.200 -0.053 0.000 0.827 260 S HN 0.379 nan 8.310 nan 0.000 0.481 261 S N 1.400 117.087 115.700 -0.023 0.000 2.474 261 S HA 0.337 4.807 4.470 -0.000 0.000 0.276 261 S C 1.002 175.638 174.600 0.060 0.000 1.227 261 S CA -0.531 57.681 58.200 0.020 0.000 1.050 261 S CB 0.075 63.306 63.200 0.050 0.000 0.939 261 S HN 0.315 nan 8.310 nan 0.000 0.490 262 L N 4.130 125.412 121.223 0.098 0.000 2.093 262 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 262 L C 1.771 178.755 176.870 0.191 0.000 1.085 262 L CA 0.930 55.842 54.840 0.119 0.000 0.755 262 L CB -0.473 41.660 42.059 0.124 0.000 0.904 262 L HN 0.702 nan 8.230 nan 0.000 0.435 263 W N 0.858 122.139 121.300 -0.032 0.000 2.313 263 W HA -0.209 4.451 4.660 -0.000 0.000 0.293 263 W C 2.680 179.180 176.519 -0.031 0.000 1.216 263 W CA 1.710 59.037 57.345 -0.029 0.000 1.223 263 W CB -1.221 28.228 29.460 -0.018 0.000 1.138 263 W HN 0.103 nan 8.180 nan 0.000 0.535 264 T N -1.163 113.504 114.554 0.189 0.000 2.770 264 T HA -0.153 4.197 4.350 -0.000 0.000 0.258 264 T C 1.772 176.490 174.700 0.029 0.000 1.039 264 T CA 2.296 64.457 62.100 0.101 0.000 1.143 264 T CB -0.903 68.026 68.868 0.102 0.000 0.866 264 T HN 0.234 nan 8.240 nan 0.000 0.428 265 T N 0.338 114.902 114.554 0.016 0.000 3.155 265 T HA 0.141 4.491 4.350 -0.000 0.000 0.264 265 T C 1.657 176.274 174.700 -0.138 0.000 1.160 265 T CA 0.626 62.695 62.100 -0.052 0.000 1.075 265 T CB -0.439 68.424 68.868 -0.009 0.000 0.921 265 T HN 0.248 nan 8.240 nan 0.000 0.533 266 L N -0.983 120.181 121.223 -0.100 0.000 2.445 266 L HA 0.414 4.754 4.340 -0.000 0.000 0.207 266 L C 2.309 179.088 176.870 -0.151 0.000 1.053 266 L CA 0.192 54.948 54.840 -0.140 0.000 0.841 266 L CB -0.002 41.977 42.059 -0.133 0.000 1.074 266 L HN 0.195 nan 8.230 nan 0.000 0.479 267 L N -0.511 120.645 121.223 -0.111 0.000 2.395 267 L HA -0.089 4.251 4.340 -0.000 0.000 0.218 267 L C 2.303 179.124 176.870 -0.082 0.000 1.130 267 L CA 0.333 55.118 54.840 -0.092 0.000 0.826 267 L CB -0.025 42.003 42.059 -0.053 0.000 0.941 267 L HN 0.232 nan 8.230 nan 0.000 0.451 268 I N 0.027 120.535 120.570 -0.104 0.000 2.439 268 I HA -0.111 4.059 4.170 -0.000 0.000 0.251 268 I C 1.494 177.535 176.117 -0.126 0.000 1.139 268 I CA 0.724 61.977 61.300 -0.078 0.000 1.438 268 I CB -0.126 37.865 38.000 -0.016 0.000 1.085 268 I HN 0.049 nan 8.210 nan 0.000 0.427 269 R N 1.049 121.393 120.500 -0.260 0.000 2.623 269 R HA 0.014 4.354 4.340 -0.000 0.000 0.271 269 R C 0.146 176.398 176.300 -0.081 0.000 1.043 269 R CA 0.416 56.392 56.100 -0.207 0.000 1.083 269 R CB -0.108 30.037 30.300 -0.258 0.000 0.974 269 R HN 0.279 nan 8.270 nan 0.000 0.436 270 N N 3.313 121.998 118.700 -0.025 0.000 2.851 270 N HA 0.190 4.930 4.740 -0.000 0.000 0.248 270 N C -1.823 173.688 175.510 0.001 0.000 1.221 270 N CA -1.564 51.482 53.050 -0.006 0.000 0.847 270 N CB 0.943 39.438 38.487 0.013 0.000 1.150 270 N HN 0.368 nan 8.380 nan 0.000 0.507 271 P HA -0.074 nan 4.420 nan 0.000 0.219 271 P C 1.037 178.341 177.300 0.008 0.000 1.150 271 P CA 0.901 63.995 63.100 -0.010 0.000 0.814 271 P CB 0.393 32.076 31.700 -0.027 0.000 0.787 272 S N 0.558 116.264 115.700 0.010 0.000 2.365 272 S HA -0.206 4.264 4.470 -0.000 0.000 0.225 272 S C 2.160 176.787 174.600 0.045 0.000 1.039 272 S CA 1.740 59.954 58.200 0.025 0.000 1.033 272 S CB -0.745 62.467 63.200 0.021 0.000 0.887 272 S HN 0.258 nan 8.310 nan 0.000 0.447 273 R N 1.206 121.731 120.500 0.042 0.000 2.075 273 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 273 R C 1.909 178.252 176.300 0.071 0.000 1.126 273 R CA 1.164 57.296 56.100 0.054 0.000 0.963 273 R CB -0.070 30.253 30.300 0.039 0.000 0.858 273 R HN 0.063 nan 8.270 nan 0.000 0.435 274 K N 0.809 121.245 120.400 0.060 0.000 2.057 274 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 274 K C 2.065 178.728 176.600 0.106 0.000 1.049 274 K CA 1.406 57.735 56.287 0.071 0.000 0.931 274 K CB -0.403 32.120 32.500 0.037 0.000 0.714 274 K HN 0.315 nan 8.250 nan 0.000 0.440 275 I N 0.809 121.430 120.570 0.086 0.000 2.142 275 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 275 I C 2.391 178.608 176.117 0.167 0.000 1.078 275 I CA 0.942 62.312 61.300 0.116 0.000 1.343 275 I CB -0.229 37.809 38.000 0.064 0.000 1.046 275 I HN 0.050 nan 8.210 nan 0.000 0.405 276 L N 0.345 121.654 121.223 0.144 0.000 2.081 276 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 276 L C 2.483 179.513 176.870 0.267 0.000 1.080 276 L CA 1.704 56.663 54.840 0.198 0.000 0.754 276 L CB -0.416 41.765 42.059 0.203 0.000 0.893 276 L HN 0.342 nan 8.230 nan 0.000 0.433 277 E N -1.168 119.157 120.200 0.209 0.000 2.158 277 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 277 E C 1.905 178.623 176.600 0.197 0.000 0.982 277 E CA 0.899 57.412 56.400 0.189 0.000 0.823 277 E CB -0.025 29.752 29.700 0.127 0.000 0.766 277 E HN 0.406 nan 8.360 nan 0.000 0.468 278 F N 1.438 121.425 119.950 0.061 0.000 2.163 278 F HA -0.079 4.448 4.527 -0.000 0.000 0.297 278 F C 1.830 177.641 175.800 0.018 0.000 1.094 278 F CA 0.950 58.972 58.000 0.036 0.000 1.290 278 F CB 0.036 39.048 39.000 0.020 0.000 1.017 278 F HN -0.097 nan 8.300 nan 0.000 0.483 279 L N -0.948 120.298 121.223 0.038 0.000 2.017 279 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 279 L C 2.305 179.038 176.870 -0.228 0.000 1.073 279 L CA 1.617 56.370 54.840 -0.144 0.000 0.745 279 L CB -1.185 40.800 42.059 -0.123 0.000 0.894 279 L HN 0.166 nan 8.230 nan 0.000 0.432 280 Y N 0.656 120.917 120.300 -0.065 0.000 2.421 280 Y HA -0.223 4.327 4.550 -0.000 0.000 0.292 280 Y C 2.983 178.827 175.900 -0.094 0.000 1.136 280 Y CA 1.124 59.186 58.100 -0.063 0.000 1.255 280 Y CB -0.518 37.923 38.460 -0.031 0.000 0.991 280 Y HN 0.329 nan 8.280 nan 0.000 0.552 281 S N -0.322 115.368 115.700 -0.018 0.000 2.389 281 S HA -0.270 4.200 4.470 -0.000 0.000 0.229 281 S C 1.595 176.147 174.600 -0.080 0.000 1.048 281 S CA 1.469 59.624 58.200 -0.075 0.000 1.117 281 S CB -1.775 61.311 63.200 -0.191 0.000 1.020 281 S HN 0.535 nan 8.310 nan 0.000 0.430 282 T N 0.000 114.465 114.554 -0.149 0.000 3.816 282 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 282 T CA 0.000 62.028 62.100 -0.119 0.000 1.349 282 T CB 0.000 68.774 68.868 -0.157 0.000 0.612 282 T HN 0.000 nan 8.240 nan 0.000 0.658