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 3cqz_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEGPQVKIRE ASKDNVDFIL SNVDLAMANS LRRVMIAEIP TLAIDSVEVE DATA SEQUENCE TNTTVLADEF IAHRLGLIPL QSMDIEQLEY SRDCFCEDHC DKCSVVLTLQ DATA SEQUENCE AFGESESTTN VYSKDLVIVS NLMGRNIGHP IIQDKEGNGV LICKLRKGQE DATA SEQUENCE LKLTCVAKKG IAKEHAKWGP AAAIEFEYDP WNKLKHTDYW YEQDSAKEWP DATA SEQUENCE QSKNCEYEDP PNEGDPFDYK AQADTFYMNV ESVGSIPVDQ VVVRGIDTLQ DATA SEQUENCE KKVASILLAL TQMDQ 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.599 176.600 -0.002 0.000 1.382 3 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 3 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 4 E N 1.126 121.325 120.200 -0.001 0.000 2.414 4 E HA 0.466 4.816 4.350 0.000 0.000 0.263 4 E C 0.678 177.280 176.600 0.003 0.000 1.000 4 E CA 1.135 57.536 56.400 0.001 0.000 0.914 4 E CB 0.784 30.485 29.700 0.001 0.000 0.948 4 E HN 0.451 nan 8.360 nan 0.000 0.444 5 G N 3.397 112.200 108.800 0.005 0.000 2.292 5 G HA2 -0.080 3.880 3.960 0.000 0.000 0.194 5 G HA3 -0.080 3.880 3.960 0.000 0.000 0.194 5 G C -2.784 172.125 174.900 0.015 0.000 1.329 5 G CA -1.151 43.955 45.100 0.010 0.000 1.100 5 G HN 0.415 nan 8.290 nan 0.000 0.470 6 P HA 0.419 nan 4.420 nan 0.000 0.269 6 P C -0.474 176.841 177.300 0.025 0.000 1.252 6 P CA 0.182 63.302 63.100 0.033 0.000 0.780 6 P CB 1.132 32.855 31.700 0.038 0.000 0.829 7 Q N 2.744 122.559 119.800 0.025 0.000 2.327 7 Q HA 0.335 4.675 4.340 0.000 0.000 0.254 7 Q C -0.775 175.245 176.000 0.033 0.000 0.952 7 Q CA -0.053 55.760 55.803 0.017 0.000 0.884 7 Q CB 0.623 29.365 28.738 0.006 0.000 1.224 7 Q HN 0.202 nan 8.270 nan 0.000 0.422 8 V N 3.988 123.915 119.914 0.022 0.000 2.495 8 V HA 0.463 4.583 4.120 0.000 0.000 0.298 8 V C -0.039 176.075 176.094 0.032 0.000 1.031 8 V CA -0.784 61.540 62.300 0.041 0.000 0.871 8 V CB 1.789 33.593 31.823 -0.030 0.000 0.988 8 V HN 0.726 nan 8.190 nan 0.000 0.432 9 K N 2.714 123.151 120.400 0.061 0.000 2.660 9 K HA 0.806 5.126 4.320 0.000 0.000 0.262 9 K C -0.748 175.894 176.600 0.069 0.000 0.981 9 K CA -0.480 55.832 56.287 0.041 0.000 1.532 9 K CB 0.565 33.072 32.500 0.012 0.000 2.490 9 K HN 0.557 nan 8.250 nan 0.000 0.886 10 I N -0.493 120.117 120.570 0.066 0.000 2.411 10 I HA -0.005 4.165 4.170 0.000 0.000 0.309 10 I C -0.600 175.539 176.117 0.036 0.000 2.094 10 I CA -0.247 61.105 61.300 0.086 0.000 0.973 10 I CB 1.360 39.395 38.000 0.058 0.000 1.690 10 I HN 0.472 nan 8.210 nan 0.000 0.595 11 R N 2.255 122.778 120.500 0.038 0.000 2.977 11 R HA 0.276 4.616 4.340 0.000 0.000 0.161 11 R C -0.488 175.830 176.300 0.030 0.000 0.805 11 R CA -0.184 55.920 56.100 0.008 0.000 1.044 11 R CB 0.440 30.711 30.300 -0.048 0.000 1.433 11 R HN 0.512 nan 8.270 nan 0.000 0.570 12 E N 0.334 120.561 120.200 0.044 0.000 2.227 12 E HA 0.716 5.066 4.350 0.000 0.000 0.268 12 E C -1.213 175.422 176.600 0.058 0.000 0.990 12 E CA -0.836 55.593 56.400 0.048 0.000 0.856 12 E CB 2.026 31.756 29.700 0.049 0.000 1.159 12 E HN 0.261 nan 8.360 nan 0.000 0.401 13 A N 1.115 123.963 122.820 0.047 0.000 2.540 13 A HA 0.647 4.967 4.320 0.000 0.000 0.297 13 A C -0.886 176.718 177.584 0.034 0.000 1.056 13 A CA -0.524 51.541 52.037 0.046 0.000 0.700 13 A CB 1.490 20.512 19.000 0.035 0.000 1.280 13 A HN 0.620 nan 8.150 nan 0.000 0.398 14 S N 1.073 116.793 115.700 0.035 0.000 2.752 14 S HA 0.491 4.961 4.470 0.000 0.000 0.284 14 S C 0.671 175.285 174.600 0.024 0.000 1.189 14 S CA 0.075 58.291 58.200 0.026 0.000 0.835 14 S CB 1.185 64.402 63.200 0.027 0.000 1.192 14 S HN 1.066 nan 8.310 nan 0.000 0.506 15 K N -0.133 120.278 120.400 0.018 0.000 2.442 15 K HA -0.066 4.254 4.320 0.000 0.000 0.198 15 K C -0.093 176.520 176.600 0.021 0.000 1.042 15 K CA 1.696 57.992 56.287 0.016 0.000 0.958 15 K CB -0.265 32.241 32.500 0.010 0.000 0.766 15 K HN 0.600 nan 8.250 nan 0.000 0.474 16 D N -0.503 119.913 120.400 0.027 0.000 2.461 16 D HA 0.091 4.731 4.640 0.000 0.000 0.266 16 D C -0.149 176.177 176.300 0.045 0.000 1.085 16 D CA 0.103 54.122 54.000 0.032 0.000 0.887 16 D CB 0.450 41.266 40.800 0.027 0.000 1.309 16 D HN 0.154 nan 8.370 nan 0.000 0.498 17 N N 0.675 119.405 118.700 0.050 0.000 2.238 17 N HA 0.318 5.058 4.740 0.000 0.000 0.302 17 N C -1.371 174.189 175.510 0.084 0.000 1.072 17 N CA -0.358 52.733 53.050 0.068 0.000 0.792 17 N CB 3.596 42.120 38.487 0.061 0.000 1.425 17 N HN -0.176 nan 8.380 nan 0.000 0.478 18 V N 1.128 121.118 119.914 0.127 0.000 2.444 18 V HA 0.297 4.417 4.120 0.000 0.000 0.294 18 V C -1.240 175.015 176.094 0.268 0.000 1.022 18 V CA -0.571 61.833 62.300 0.173 0.000 0.850 18 V CB 1.568 33.479 31.823 0.146 0.000 0.992 18 V HN 0.641 nan 8.190 nan 0.000 0.426 19 D N 6.721 127.240 120.400 0.199 0.000 2.454 19 D HA 0.521 5.161 4.640 0.000 0.000 0.225 19 D C -0.661 175.741 176.300 0.171 0.000 1.081 19 D CA -0.145 53.930 54.000 0.125 0.000 0.864 19 D CB 0.534 41.370 40.800 0.060 0.000 1.040 19 D HN 0.500 nan 8.370 nan 0.000 0.517 20 F N 1.652 121.602 119.950 -0.001 0.000 2.593 20 F HA 0.657 5.184 4.527 0.000 0.000 0.320 20 F C -0.975 174.796 175.800 -0.049 0.000 1.060 20 F CA -1.367 56.618 58.000 -0.026 0.000 0.940 20 F CB 1.036 40.025 39.000 -0.018 0.000 1.268 20 F HN -0.019 nan 8.300 nan 0.000 0.475 21 I N 3.573 124.178 120.570 0.058 0.000 2.330 21 I HA 0.292 4.462 4.170 0.000 0.000 0.289 21 I C -0.632 175.511 176.117 0.044 0.000 1.001 21 I CA -0.573 60.651 61.300 -0.126 0.000 1.193 21 I CB 1.524 39.408 38.000 -0.194 0.000 1.345 21 I HN 0.533 nan 8.210 nan 0.000 0.461 22 L N 6.571 127.809 121.223 0.025 0.000 2.349 22 L HA 0.412 4.752 4.340 0.000 0.000 0.275 22 L C 0.250 177.141 176.870 0.034 0.000 1.115 22 L CA 0.209 55.134 54.840 0.142 0.000 0.820 22 L CB 1.255 43.459 42.059 0.242 0.000 1.135 22 L HN 0.781 nan 8.230 nan 0.000 0.445 23 S N 1.698 117.423 115.700 0.041 0.000 2.596 23 S HA 0.379 4.849 4.470 0.000 0.000 0.270 23 S C -0.249 174.363 174.600 0.020 0.000 1.155 23 S CA -0.769 57.416 58.200 -0.025 0.000 0.827 23 S CB 1.627 64.774 63.200 -0.089 0.000 1.130 23 S HN 0.709 nan 8.310 nan 0.000 0.467 24 N N -1.149 117.548 118.700 -0.005 0.000 2.758 24 N HA -0.156 4.584 4.740 0.000 0.000 0.248 24 N C -0.554 174.992 175.510 0.061 0.000 1.076 24 N CA 1.025 54.084 53.050 0.016 0.000 0.696 24 N CB -1.637 36.856 38.487 0.010 0.000 0.979 24 N HN 1.497 nan 8.380 nan 0.000 0.550 25 V N -2.265 117.725 119.914 0.125 0.000 2.971 25 V HA 0.578 4.698 4.120 0.000 0.000 0.309 25 V C -0.116 176.126 176.094 0.247 0.000 1.130 25 V CA -0.998 61.405 62.300 0.172 0.000 0.964 25 V CB 1.965 33.895 31.823 0.177 0.000 1.029 25 V HN 0.233 nan 8.190 nan 0.000 0.427 26 D N 2.498 122.985 120.400 0.145 0.000 2.382 26 D HA 0.084 4.724 4.640 0.000 0.000 0.245 26 D C 1.138 177.518 176.300 0.133 0.000 1.120 26 D CA -0.429 53.654 54.000 0.138 0.000 0.890 26 D CB 2.153 42.995 40.800 0.070 0.000 1.201 26 D HN 0.639 nan 8.370 nan 0.000 0.433 27 L N 2.451 123.788 121.223 0.189 0.000 2.089 27 L HA -0.251 4.089 4.340 0.000 0.000 0.213 27 L C 2.303 179.120 176.870 -0.087 0.000 1.079 27 L CA 2.571 57.441 54.840 0.050 0.000 0.758 27 L CB -0.600 41.510 42.059 0.086 0.000 0.891 27 L HN 0.612 nan 8.230 nan 0.000 0.433 28 A N -0.749 122.058 122.820 -0.023 0.000 1.908 28 A HA -0.283 4.037 4.320 0.000 0.000 0.218 28 A C 2.408 179.957 177.584 -0.058 0.000 1.181 28 A CA 2.262 54.279 52.037 -0.033 0.000 0.627 28 A CB -0.656 18.340 19.000 -0.008 0.000 0.818 28 A HN 0.602 nan 8.150 nan 0.000 0.445 29 M N -0.747 118.818 119.600 -0.057 0.000 2.132 29 M HA -0.086 4.394 4.480 0.000 0.000 0.263 29 M C 2.359 178.609 176.300 -0.083 0.000 1.065 29 M CA 1.385 56.655 55.300 -0.050 0.000 1.122 29 M CB -0.274 32.313 32.600 -0.021 0.000 1.365 29 M HN 0.461 nan 8.290 nan 0.000 0.411 30 A N 0.299 122.996 122.820 -0.205 0.000 1.978 30 A HA -0.237 4.083 4.320 0.000 0.000 0.220 30 A C 1.712 179.290 177.584 -0.009 0.000 1.170 30 A CA 2.309 54.203 52.037 -0.240 0.000 0.636 30 A CB -0.997 17.429 19.000 -0.956 0.000 0.810 30 A HN 0.641 nan 8.150 nan 0.000 0.448 31 N N -0.416 118.231 118.700 -0.087 0.000 2.207 31 N HA -0.067 4.674 4.740 0.000 0.000 0.182 31 N C 1.819 177.258 175.510 -0.117 0.000 1.020 31 N CA 1.587 54.534 53.050 -0.172 0.000 0.858 31 N CB -0.139 38.234 38.487 -0.190 0.000 0.991 31 N HN 0.307 nan 8.380 nan 0.000 0.427 32 S N 0.214 115.872 115.700 -0.071 0.000 2.399 32 S HA -0.088 4.382 4.470 0.000 0.000 0.231 32 S C 1.679 176.265 174.600 -0.023 0.000 1.022 32 S CA 0.698 58.871 58.200 -0.045 0.000 0.983 32 S CB -0.337 62.845 63.200 -0.031 0.000 0.803 32 S HN 0.363 nan 8.310 nan 0.000 0.480 33 L N 2.365 123.584 121.223 -0.005 0.000 2.072 33 L HA 0.084 4.424 4.340 0.000 0.000 0.205 33 L C 2.268 179.162 176.870 0.041 0.000 1.079 33 L CA 1.636 56.493 54.840 0.027 0.000 0.752 33 L CB -0.731 41.359 42.059 0.051 0.000 0.906 33 L HN 0.127 nan 8.230 nan 0.000 0.436 34 R N -0.254 120.266 120.500 0.033 0.000 2.094 34 R HA -0.215 4.125 4.340 0.000 0.000 0.239 34 R C 2.399 178.685 176.300 -0.023 0.000 1.137 34 R CA 2.087 58.195 56.100 0.013 0.000 0.943 34 R CB -0.233 29.999 30.300 -0.114 0.000 0.850 34 R HN 0.399 nan 8.270 nan 0.000 0.433 35 R N -0.180 120.286 120.500 -0.057 0.000 2.080 35 R HA -0.117 4.223 4.340 0.000 0.000 0.236 35 R C 2.434 178.728 176.300 -0.011 0.000 1.137 35 R CA 1.702 57.775 56.100 -0.044 0.000 0.943 35 R CB -0.690 29.578 30.300 -0.053 0.000 0.846 35 R HN 0.108 nan 8.270 nan 0.000 0.431 36 V N 1.643 121.556 119.914 -0.002 0.000 2.252 36 V HA -0.333 3.787 4.120 0.000 0.000 0.249 36 V C 2.420 178.529 176.094 0.026 0.000 1.056 36 V CA 2.023 64.329 62.300 0.011 0.000 1.022 36 V CB -0.362 31.468 31.823 0.012 0.000 0.641 36 V HN 0.360 nan 8.190 nan 0.000 0.445 37 M N -1.132 118.489 119.600 0.036 0.000 2.149 37 M HA -0.208 4.272 4.480 0.000 0.000 0.261 37 M C 2.074 178.404 176.300 0.049 0.000 1.064 37 M CA 2.009 57.338 55.300 0.050 0.000 1.102 37 M CB -0.501 32.141 32.600 0.071 0.000 1.369 37 M HN 0.298 nan 8.290 nan 0.000 0.408 38 I N -0.539 120.054 120.570 0.038 0.000 2.394 38 I HA -0.191 3.979 4.170 0.000 0.000 0.251 38 I C 2.301 178.444 176.117 0.043 0.000 1.136 38 I CA 1.181 62.503 61.300 0.036 0.000 1.425 38 I CB -0.318 37.692 38.000 0.017 0.000 1.079 38 I HN 0.267 nan 8.210 nan 0.000 0.425 39 A N -0.374 122.468 122.820 0.036 0.000 2.074 39 A HA 0.156 4.476 4.320 0.000 0.000 0.200 39 A C 1.589 179.199 177.584 0.043 0.000 1.335 39 A CA 0.015 52.074 52.037 0.037 0.000 0.922 39 A CB 0.278 19.288 19.000 0.016 0.000 0.972 39 A HN 0.303 nan 8.150 nan 0.000 0.475 40 E N -0.265 119.957 120.200 0.037 0.000 2.676 40 E HA 0.286 4.636 4.350 0.000 0.000 0.222 40 E C -0.770 175.853 176.600 0.038 0.000 0.968 40 E CA -0.191 56.227 56.400 0.030 0.000 1.090 40 E CB 0.712 30.420 29.700 0.014 0.000 1.066 40 E HN 0.502 nan 8.360 nan 0.000 0.496 41 I N 3.597 124.196 120.570 0.048 0.000 2.337 41 I HA 0.182 4.352 4.170 0.000 0.000 0.291 41 I C -2.274 173.871 176.117 0.047 0.000 1.046 41 I CA -2.078 59.248 61.300 0.044 0.000 1.324 41 I CB 0.214 38.240 38.000 0.044 0.000 1.409 41 I HN -0.318 nan 8.210 nan 0.000 0.494 42 P HA 0.105 nan 4.420 nan 0.000 0.266 42 P C -0.459 176.843 177.300 0.002 0.000 1.195 42 P CA 0.282 63.373 63.100 -0.015 0.000 0.768 42 P CB 0.665 32.319 31.700 -0.076 0.000 0.838 43 T N 1.907 116.478 114.554 0.028 0.000 2.853 43 T HA 0.422 4.772 4.350 0.000 0.000 0.311 43 T C -1.342 173.503 174.700 0.242 0.000 1.307 43 T CA -0.453 61.731 62.100 0.141 0.000 1.019 43 T CB 0.811 69.815 68.868 0.227 0.000 1.264 43 T HN 0.122 nan 8.240 nan 0.000 0.497 44 L N 2.579 123.922 121.223 0.199 0.000 2.325 44 L HA 0.899 5.239 4.340 0.000 0.000 0.279 44 L C -0.531 176.470 176.870 0.217 0.000 1.054 44 L CA 0.076 55.045 54.840 0.216 0.000 0.804 44 L CB 0.712 42.824 42.059 0.089 0.000 1.200 44 L HN 0.863 nan 8.230 nan 0.000 0.436 45 A N 4.778 127.732 122.820 0.223 0.000 2.594 45 A HA 0.500 4.820 4.320 0.000 0.000 0.296 45 A C -0.939 176.571 177.584 -0.123 0.000 1.061 45 A CA -0.668 51.299 52.037 -0.117 0.000 0.689 45 A CB 0.476 19.107 19.000 -0.614 0.000 1.280 45 A HN 0.639 nan 8.150 nan 0.000 0.406 46 I N 1.594 122.057 120.570 -0.178 0.000 2.742 46 I HA -0.028 4.142 4.170 0.000 0.000 0.287 46 I C 0.529 176.533 176.117 -0.189 0.000 1.186 46 I CA 0.848 62.061 61.300 -0.144 0.000 1.417 46 I CB 0.522 38.438 38.000 -0.140 0.000 1.377 46 I HN 0.771 nan 8.210 nan 0.000 0.556 47 D N 3.393 123.751 120.400 -0.071 0.000 2.469 47 D HA 0.103 4.743 4.640 0.000 0.000 0.215 47 D C -0.199 176.085 176.300 -0.027 0.000 1.154 47 D CA 0.203 54.185 54.000 -0.031 0.000 0.832 47 D CB 0.558 41.480 40.800 0.203 0.000 1.008 47 D HN 0.400 nan 8.370 nan 0.000 0.506 48 S N -0.181 115.487 115.700 -0.054 0.000 2.605 48 S HA 0.461 4.931 4.470 0.000 0.000 0.279 48 S C -1.486 173.084 174.600 -0.051 0.000 1.166 48 S CA -0.680 57.494 58.200 -0.043 0.000 0.975 48 S CB 0.755 63.936 63.200 -0.032 0.000 1.111 48 S HN -0.168 nan 8.310 nan 0.000 0.465 49 V N 3.660 123.554 119.914 -0.033 0.000 2.513 49 V HA 0.640 4.760 4.120 0.000 0.000 0.299 49 V C -0.115 175.974 176.094 -0.007 0.000 1.035 49 V CA -0.619 61.667 62.300 -0.024 0.000 0.889 49 V CB 1.598 33.409 31.823 -0.020 0.000 0.988 49 V HN 0.922 nan 8.190 nan 0.000 0.440 50 E N 3.101 123.299 120.200 -0.003 0.000 2.145 50 E HA 0.501 4.851 4.350 0.000 0.000 0.262 50 E C -1.262 175.345 176.600 0.011 0.000 0.883 50 E CA -0.351 56.054 56.400 0.009 0.000 0.748 50 E CB 1.689 31.399 29.700 0.016 0.000 1.140 50 E HN 0.470 nan 8.360 nan 0.000 0.417 51 V N 5.582 125.505 119.914 0.014 0.000 2.348 51 V HA 0.121 4.241 4.120 0.000 0.000 0.270 51 V C 1.217 177.321 176.094 0.017 0.000 1.037 51 V CA -0.135 62.174 62.300 0.015 0.000 0.872 51 V CB 1.170 33.003 31.823 0.017 0.000 1.002 51 V HN 0.853 nan 8.190 nan 0.000 0.464 52 E N 3.248 123.459 120.200 0.018 0.000 2.021 52 E HA -0.046 4.304 4.350 0.000 0.000 0.189 52 E C 0.753 177.366 176.600 0.022 0.000 0.980 52 E CA 1.356 57.768 56.400 0.020 0.000 0.803 52 E CB 0.411 30.123 29.700 0.021 0.000 0.766 52 E HN 0.796 nan 8.360 nan 0.000 0.449 53 T N -0.707 113.862 114.554 0.025 0.000 2.971 53 T HA 0.400 4.750 4.350 0.000 0.000 0.304 53 T C -1.100 173.613 174.700 0.022 0.000 1.038 53 T CA -1.095 61.021 62.100 0.026 0.000 1.007 53 T CB 1.685 70.576 68.868 0.037 0.000 1.055 53 T HN 0.003 nan 8.240 nan 0.000 0.451 54 N N 1.243 119.951 118.700 0.014 0.000 2.352 54 N HA 0.514 5.254 4.740 0.000 0.000 0.291 54 N C -0.451 175.055 175.510 -0.007 0.000 1.040 54 N CA -0.590 52.462 53.050 0.003 0.000 0.864 54 N CB 2.269 40.758 38.487 0.004 0.000 1.440 54 N HN 0.686 nan 8.380 nan 0.000 0.483 55 T N 0.611 115.152 114.554 -0.022 0.000 3.262 55 T HA 0.119 4.469 4.350 0.000 0.000 0.300 55 T C 0.393 175.057 174.700 -0.059 0.000 0.959 55 T CA 0.084 62.164 62.100 -0.034 0.000 0.936 55 T CB -0.109 68.744 68.868 -0.024 0.000 1.169 55 T HN 0.745 nan 8.240 nan 0.000 0.532 56 T N -0.181 114.337 114.554 -0.060 0.000 2.753 56 T HA 0.305 4.655 4.350 0.000 0.000 0.309 56 T C 1.690 176.340 174.700 -0.085 0.000 1.043 56 T CA 0.085 62.138 62.100 -0.079 0.000 0.964 56 T CB 0.630 69.454 68.868 -0.074 0.000 1.206 56 T HN 0.034 nan 8.240 nan 0.000 0.528 57 V N -1.606 118.244 119.914 -0.106 0.000 3.649 57 V HA 0.403 4.523 4.120 0.000 0.000 0.275 57 V C 0.536 176.526 176.094 -0.173 0.000 1.281 57 V CA -0.043 62.184 62.300 -0.122 0.000 1.143 57 V CB -1.360 30.389 31.823 -0.123 0.000 0.892 57 V HN 0.620 nan 8.190 nan 0.000 0.441 58 L N 1.361 122.477 121.223 -0.178 0.000 2.375 58 L HA 0.838 5.179 4.340 0.000 0.000 0.268 58 L C 0.730 177.533 176.870 -0.112 0.000 1.058 58 L CA -0.357 54.332 54.840 -0.252 0.000 0.803 58 L CB 1.089 42.994 42.059 -0.256 0.000 1.212 58 L HN 0.160 nan 8.230 nan 0.000 0.451 59 A N 0.433 123.210 122.820 -0.071 0.000 2.351 59 A HA 0.164 4.485 4.320 0.000 0.000 0.257 59 A C 0.592 178.230 177.584 0.090 0.000 1.087 59 A CA -0.460 51.595 52.037 0.030 0.000 0.798 59 A CB 0.235 19.279 19.000 0.072 0.000 1.033 59 A HN 0.861 nan 8.150 nan 0.000 0.488 60 D N 0.899 121.336 120.400 0.062 0.000 2.106 60 D HA -0.206 4.434 4.640 0.000 0.000 0.191 60 D C 1.887 178.242 176.300 0.092 0.000 0.997 60 D CA 1.966 56.004 54.000 0.064 0.000 0.834 60 D CB -0.171 40.653 40.800 0.040 0.000 0.956 60 D HN 0.831 nan 8.370 nan 0.000 0.448 61 E N 0.573 120.828 120.200 0.092 0.000 2.204 61 E HA -0.180 4.170 4.350 0.000 0.000 0.194 61 E C 2.212 178.891 176.600 0.132 0.000 0.989 61 E CA 0.380 56.831 56.400 0.085 0.000 0.824 61 E CB -0.902 28.829 29.700 0.051 0.000 0.756 61 E HN 0.357 nan 8.360 nan 0.000 0.477 62 F N 1.624 121.588 119.950 0.023 0.000 2.095 62 F HA -0.151 4.376 4.527 0.000 0.000 0.298 62 F C 2.300 178.143 175.800 0.071 0.000 1.104 62 F CA 1.701 59.728 58.000 0.044 0.000 1.232 62 F CB -0.052 38.959 39.000 0.019 0.000 0.987 62 F HN -0.100 nan 8.300 nan 0.000 0.475 63 I N -0.204 120.548 120.570 0.303 0.000 2.202 63 I HA -0.264 3.906 4.170 0.000 0.000 0.242 63 I C 2.659 178.818 176.117 0.069 0.000 1.091 63 I CA 1.074 62.480 61.300 0.176 0.000 1.368 63 I CB -0.795 37.276 38.000 0.118 0.000 1.058 63 I HN 0.205 nan 8.210 nan 0.000 0.410 64 A N 0.207 123.064 122.820 0.060 0.000 1.948 64 A HA -0.344 3.976 4.320 0.000 0.000 0.220 64 A C 2.188 179.765 177.584 -0.012 0.000 1.177 64 A CA 2.398 54.443 52.037 0.012 0.000 0.636 64 A CB -1.056 17.955 19.000 0.018 0.000 0.815 64 A HN 0.583 nan 8.150 nan 0.000 0.449 65 H N -0.270 118.742 119.070 -0.096 0.000 2.353 65 H HA -0.051 4.505 4.556 0.000 0.000 0.300 65 H C 2.188 177.426 175.328 -0.149 0.000 1.090 65 H CA 2.118 58.081 56.048 -0.143 0.000 1.327 65 H CB -0.141 29.507 29.762 -0.190 0.000 1.383 65 H HN 0.477 nan 8.280 nan 0.000 0.508 66 R N -0.254 120.100 120.500 -0.242 0.000 2.066 66 R HA -0.041 4.299 4.340 0.000 0.000 0.232 66 R C 2.628 178.804 176.300 -0.207 0.000 1.131 66 R CA 1.379 57.315 56.100 -0.272 0.000 0.955 66 R CB -0.368 29.869 30.300 -0.105 0.000 0.851 66 R HN 0.289 nan 8.270 nan 0.000 0.432 67 L N -0.050 121.093 121.223 -0.133 0.000 2.021 67 L HA -0.200 4.140 4.340 0.000 0.000 0.215 67 L C 2.573 179.337 176.870 -0.178 0.000 1.074 67 L CA 1.709 56.477 54.840 -0.119 0.000 0.760 67 L CB -0.988 41.021 42.059 -0.083 0.000 0.889 67 L HN 0.400 nan 8.230 nan 0.000 0.433 68 G N -0.361 108.295 108.800 -0.240 0.000 2.501 68 G HA2 -0.173 3.787 3.960 0.000 0.000 0.220 68 G HA3 -0.173 3.787 3.960 0.000 0.000 0.220 68 G C 1.523 176.218 174.900 -0.342 0.000 1.114 68 G CA 0.523 45.422 45.100 -0.336 0.000 0.757 68 G HN 0.314 nan 8.290 nan 0.000 0.559 69 L N -0.124 120.920 121.223 -0.298 0.000 2.529 69 L HA 0.338 4.678 4.340 0.000 0.000 0.223 69 L C 0.581 177.357 176.870 -0.157 0.000 1.113 69 L CA -0.381 54.315 54.840 -0.240 0.000 0.861 69 L CB 0.126 42.016 42.059 -0.282 0.000 1.012 69 L HN 0.053 nan 8.230 nan 0.000 0.461 70 I N 2.810 123.298 120.570 -0.138 0.000 2.505 70 I HA 0.042 4.212 4.170 0.000 0.000 0.287 70 I C -1.779 174.294 176.117 -0.074 0.000 1.104 70 I CA -1.441 59.810 61.300 -0.081 0.000 1.387 70 I CB 0.384 38.347 38.000 -0.061 0.000 1.404 70 I HN -0.130 nan 8.210 nan 0.000 0.528 71 P HA 0.216 nan 4.420 nan 0.000 0.276 71 P C -0.874 176.421 177.300 -0.008 0.000 1.230 71 P CA -0.081 63.003 63.100 -0.027 0.000 0.776 71 P CB 0.841 32.536 31.700 -0.008 0.000 0.888 72 L N 1.750 122.973 121.223 0.000 0.000 2.322 72 L HA 0.380 4.720 4.340 0.000 0.000 0.269 72 L C 0.719 177.613 176.870 0.040 0.000 1.012 72 L CA -1.301 53.549 54.840 0.017 0.000 0.815 72 L CB 1.392 43.453 42.059 0.004 0.000 1.295 72 L HN 0.295 nan 8.230 nan 0.000 0.438 73 Q N 0.781 120.619 119.800 0.064 0.000 2.263 73 Q HA 0.031 4.371 4.340 0.000 0.000 0.289 73 Q C -0.189 175.849 176.000 0.064 0.000 1.061 73 Q CA 0.627 56.478 55.803 0.080 0.000 0.927 73 Q CB 0.805 29.633 28.738 0.150 0.000 1.154 73 Q HN 0.586 nan 8.270 nan 0.000 0.378 74 S N 4.040 119.771 115.700 0.052 0.000 2.855 74 S HA 0.060 4.530 4.470 0.000 0.000 0.249 74 S C 0.788 175.407 174.600 0.030 0.000 1.033 74 S CA -0.136 58.090 58.200 0.042 0.000 1.038 74 S CB -0.019 63.212 63.200 0.052 0.000 0.960 74 S HN 0.794 nan 8.310 nan 0.000 0.548 75 M N 2.232 121.852 119.600 0.033 0.000 2.106 75 M HA -0.066 4.414 4.480 0.000 0.000 0.259 75 M C -0.010 176.298 176.300 0.012 0.000 1.068 75 M CA 1.876 57.189 55.300 0.022 0.000 1.100 75 M CB -0.071 32.541 32.600 0.021 0.000 1.351 75 M HN -0.101 nan 8.290 nan 0.000 0.404 76 D N -0.105 120.304 120.400 0.015 0.000 2.894 76 D HA 0.137 4.777 4.640 0.000 0.000 0.248 76 D C 0.965 177.257 176.300 -0.014 0.000 1.291 76 D CA 0.068 54.070 54.000 0.003 0.000 0.840 76 D CB -0.073 40.734 40.800 0.012 0.000 1.044 76 D HN 0.348 nan 8.370 nan 0.000 0.484 77 I N 0.666 121.222 120.570 -0.024 0.000 2.617 77 I HA -0.144 4.026 4.170 0.000 0.000 0.256 77 I C 1.535 177.597 176.117 -0.092 0.000 1.167 77 I CA 1.208 62.474 61.300 -0.055 0.000 1.469 77 I CB 0.258 38.226 38.000 -0.053 0.000 1.098 77 I HN -0.148 nan 8.210 nan 0.000 0.436 78 E N 0.122 120.281 120.200 -0.069 0.000 2.204 78 E HA -0.241 4.109 4.350 0.000 0.000 0.195 78 E C 1.939 178.503 176.600 -0.060 0.000 0.990 78 E CA 1.030 57.388 56.400 -0.070 0.000 0.821 78 E CB -0.338 29.339 29.700 -0.039 0.000 0.750 78 E HN 0.600 nan 8.360 nan 0.000 0.477 79 Q N -0.301 119.472 119.800 -0.045 0.000 2.472 79 Q HA 0.063 4.403 4.340 0.000 0.000 0.208 79 Q C -0.111 175.864 176.000 -0.043 0.000 0.958 79 Q CA 0.003 55.787 55.803 -0.032 0.000 0.932 79 Q CB 0.240 28.969 28.738 -0.016 0.000 1.007 79 Q HN 0.173 nan 8.270 nan 0.000 0.508 80 L N 1.067 122.246 121.223 -0.073 0.000 2.322 80 L HA 0.207 4.547 4.340 0.000 0.000 0.279 80 L C -0.163 176.625 176.870 -0.138 0.000 1.036 80 L CA -0.231 54.557 54.840 -0.085 0.000 0.807 80 L CB 1.210 43.217 42.059 -0.087 0.000 1.226 80 L HN -0.116 nan 8.230 nan 0.000 0.433 81 E N 2.677 122.817 120.200 -0.100 0.000 2.318 81 E HA 0.109 4.459 4.350 0.000 0.000 0.265 81 E C -1.242 175.277 176.600 -0.135 0.000 1.069 81 E CA -0.441 55.899 56.400 -0.099 0.000 0.893 81 E CB 0.773 30.454 29.700 -0.032 0.000 1.076 81 E HN 0.460 nan 8.360 nan 0.000 0.414 82 Y N 1.117 121.372 120.300 -0.075 0.000 2.496 82 Y HA -0.104 4.446 4.550 0.000 0.000 0.334 82 Y C 1.885 177.733 175.900 -0.087 0.000 1.080 82 Y CA 0.379 58.421 58.100 -0.096 0.000 1.355 82 Y CB 1.006 39.396 38.460 -0.117 0.000 1.193 82 Y HN 0.559 nan 8.280 nan 0.000 0.523 83 S N 3.822 119.580 115.700 0.096 0.000 2.372 83 S HA -0.302 4.168 4.470 0.000 0.000 0.227 83 S C 2.244 176.852 174.600 0.014 0.000 1.044 83 S CA 2.140 60.371 58.200 0.052 0.000 1.050 83 S CB -0.200 63.042 63.200 0.070 0.000 0.901 83 S HN 0.850 nan 8.310 nan 0.000 0.447 84 R N 0.010 120.516 120.500 0.011 0.000 2.249 84 R HA -0.073 4.267 4.340 0.000 0.000 0.230 84 R C 0.741 176.979 176.300 -0.103 0.000 1.121 84 R CA 1.859 57.931 56.100 -0.047 0.000 0.997 84 R CB -0.454 29.802 30.300 -0.074 0.000 0.867 84 R HN 0.357 nan 8.270 nan 0.000 0.465 85 D N 0.091 120.429 120.400 -0.104 0.000 2.388 85 D HA 0.035 4.675 4.640 0.000 0.000 0.208 85 D C 0.191 176.258 176.300 -0.390 0.000 1.035 85 D CA -0.020 53.849 54.000 -0.220 0.000 0.875 85 D CB -0.079 40.655 40.800 -0.111 0.000 0.984 85 D HN 0.160 nan 8.370 nan 0.000 0.508 86 C N 1.024 120.189 119.300 -0.223 0.000 2.653 86 C HA 0.065 4.525 4.460 0.000 0.000 0.421 86 C C 1.533 176.375 174.990 -0.248 0.000 1.334 86 C CA -0.271 58.634 59.018 -0.189 0.000 1.885 86 C CB -1.224 26.489 27.740 -0.045 0.000 2.645 86 C HN 0.199 nan 8.230 nan 0.000 0.601 87 F N 3.830 123.790 119.950 0.016 0.000 2.802 87 F HA 0.099 4.626 4.527 0.000 0.000 0.300 87 F C 1.910 177.712 175.800 0.005 0.000 1.168 87 F CA -0.115 57.891 58.000 0.009 0.000 1.433 87 F CB -0.579 38.425 39.000 0.006 0.000 1.115 87 F HN 0.778 nan 8.300 nan 0.000 0.582 88 C N -0.499 118.866 119.300 0.108 0.000 2.656 88 C HA 0.133 4.593 4.460 0.000 0.000 0.391 88 C C 2.058 177.069 174.990 0.035 0.000 1.300 88 C CA -0.824 58.231 59.018 0.061 0.000 2.302 88 C CB 0.802 28.559 27.740 0.030 0.000 2.655 88 C HN 0.703 nan 8.230 nan 0.000 0.656 89 E N 0.662 120.871 120.200 0.015 0.000 2.097 89 E HA -0.250 4.100 4.350 0.000 0.000 0.196 89 E C 1.099 177.698 176.600 -0.001 0.000 1.000 89 E CA 2.593 58.996 56.400 0.005 0.000 0.804 89 E CB 0.122 29.813 29.700 -0.014 0.000 0.740 89 E HN 0.951 nan 8.360 nan 0.000 0.454 90 D N -1.691 118.697 120.400 -0.020 0.000 2.887 90 D HA 0.004 4.645 4.640 0.000 0.000 0.162 90 D C -0.510 175.836 176.300 0.076 0.000 1.495 90 D CA 0.291 54.302 54.000 0.018 0.000 1.531 90 D CB 0.362 41.168 40.800 0.010 0.000 1.459 90 D HN 0.308 nan 8.370 nan 0.000 0.256 91 H N -0.592 118.489 119.070 0.018 0.000 2.851 91 H HA 0.686 5.242 4.556 0.000 0.000 0.372 91 H C -0.588 174.750 175.328 0.017 0.000 1.158 91 H CA -0.751 55.308 56.048 0.018 0.000 1.159 91 H CB 1.353 31.127 29.762 0.020 0.000 1.757 91 H HN 0.489 nan 8.280 nan 0.000 0.546 92 C N 0.955 120.326 119.300 0.118 0.000 3.336 92 C HA 0.293 4.753 4.460 0.000 0.000 0.339 92 C C 0.945 175.989 174.990 0.090 0.000 1.468 92 C CA -0.640 58.417 59.018 0.066 0.000 1.287 92 C CB 1.367 29.118 27.740 0.018 0.000 1.682 92 C HN 0.874 nan 8.230 nan 0.000 0.451 93 D N 0.129 120.566 120.400 0.060 0.000 2.311 93 D HA -0.082 4.559 4.640 0.000 0.000 0.212 93 D C 1.714 178.033 176.300 0.032 0.000 0.972 93 D CA 1.200 55.227 54.000 0.044 0.000 0.887 93 D CB -0.012 40.807 40.800 0.032 0.000 0.915 93 D HN 0.567 nan 8.370 nan 0.000 0.497 94 K N -0.382 120.038 120.400 0.034 0.000 2.366 94 K HA -0.017 4.303 4.320 0.000 0.000 0.198 94 K C 1.549 178.157 176.600 0.013 0.000 1.044 94 K CA 0.717 57.019 56.287 0.025 0.000 0.973 94 K CB 0.390 32.912 32.500 0.036 0.000 0.767 94 K HN 0.287 nan 8.250 nan 0.000 0.475 95 C N -1.671 117.643 119.300 0.023 0.000 3.935 95 C HA 0.346 4.806 4.460 0.000 0.000 0.301 95 C C 0.000 175.007 174.990 0.027 0.000 1.874 95 C CA -0.618 58.407 59.018 0.011 0.000 1.723 95 C CB -0.524 27.227 27.740 0.019 0.000 3.192 95 C HN 0.129 nan 8.230 nan 0.000 0.577 96 S N -0.243 115.482 115.700 0.041 0.000 2.547 96 S HA 0.775 5.245 4.470 0.000 0.000 0.270 96 S C -1.444 173.166 174.600 0.017 0.000 1.150 96 S CA -0.383 57.837 58.200 0.034 0.000 0.850 96 S CB 1.479 64.713 63.200 0.056 0.000 1.118 96 S HN 0.598 nan 8.310 nan 0.000 0.461 97 V N 1.844 121.749 119.914 -0.013 0.000 2.495 97 V HA 0.615 4.735 4.120 0.000 0.000 0.298 97 V C -0.538 175.525 176.094 -0.053 0.000 1.031 97 V CA -0.656 61.626 62.300 -0.030 0.000 0.871 97 V CB 1.673 33.467 31.823 -0.047 0.000 0.988 97 V HN 0.845 nan 8.190 nan 0.000 0.432 98 V N 6.408 126.297 119.914 -0.041 0.000 2.398 98 V HA 0.550 4.670 4.120 0.000 0.000 0.286 98 V C -0.378 175.691 176.094 -0.042 0.000 1.026 98 V CA -0.423 61.847 62.300 -0.051 0.000 0.868 98 V CB 1.376 33.192 31.823 -0.012 0.000 0.982 98 V HN 0.623 nan 8.190 nan 0.000 0.443 99 L N 3.638 124.833 121.223 -0.046 0.000 2.341 99 L HA 0.738 5.078 4.340 0.000 0.000 0.267 99 L C 0.206 177.062 176.870 -0.022 0.000 1.009 99 L CA -0.143 54.675 54.840 -0.035 0.000 0.819 99 L CB 2.173 44.208 42.059 -0.041 0.000 1.323 99 L HN 0.521 nan 8.230 nan 0.000 0.425 100 T N 1.825 116.372 114.554 -0.010 0.000 2.856 100 T HA 0.703 5.053 4.350 0.000 0.000 0.283 100 T C -1.441 173.262 174.700 0.005 0.000 1.008 100 T CA -0.291 61.808 62.100 -0.001 0.000 0.997 100 T CB 1.381 70.253 68.868 0.006 0.000 0.992 100 T HN 0.273 nan 8.240 nan 0.000 0.454 101 L N 3.801 125.028 121.223 0.007 0.000 2.372 101 L HA 0.496 4.836 4.340 0.000 0.000 0.273 101 L C -0.979 175.904 176.870 0.021 0.000 0.989 101 L CA -0.187 54.661 54.840 0.013 0.000 0.841 101 L CB 1.573 43.636 42.059 0.008 0.000 1.225 101 L HN 0.626 nan 8.230 nan 0.000 0.414 102 Q N 3.765 123.582 119.800 0.029 0.000 2.327 102 Q HA 0.875 5.215 4.340 0.000 0.000 0.270 102 Q C -0.992 175.040 176.000 0.054 0.000 1.022 102 Q CA -0.523 55.305 55.803 0.042 0.000 0.773 102 Q CB 2.324 31.087 28.738 0.041 0.000 1.251 102 Q HN 0.728 nan 8.270 nan 0.000 0.457 103 A N 2.543 125.401 122.820 0.063 0.000 2.449 103 A HA 0.814 5.134 4.320 0.000 0.000 0.302 103 A C -1.900 175.764 177.584 0.133 0.000 1.048 103 A CA -0.497 51.586 52.037 0.076 0.000 0.708 103 A CB 1.093 20.105 19.000 0.020 0.000 1.274 103 A HN 0.643 nan 8.150 nan 0.000 0.410 104 F N 1.268 121.210 119.950 -0.013 0.000 2.551 104 F HA 0.654 5.181 4.527 0.000 0.000 0.316 104 F C 0.540 176.331 175.800 -0.015 0.000 1.089 104 F CA -0.305 57.688 58.000 -0.013 0.000 0.915 104 F CB 2.161 41.156 39.000 -0.008 0.000 1.186 104 F HN 0.711 nan 8.300 nan 0.000 0.456 105 G N 3.146 111.610 108.800 -0.559 0.000 2.393 105 G HA2 0.280 4.240 3.960 0.000 0.000 0.311 105 G HA3 0.280 4.240 3.960 0.000 0.000 0.311 105 G C -0.334 174.452 174.900 -0.190 0.000 1.067 105 G CA -0.282 44.640 45.100 -0.296 0.000 1.000 105 G HN 0.790 nan 8.290 nan 0.000 0.422 106 E N 1.541 121.799 120.200 0.096 0.000 2.609 106 E HA 0.245 4.595 4.350 0.000 0.000 0.208 106 E C 0.183 176.839 176.600 0.093 0.000 1.013 106 E CA -0.307 56.217 56.400 0.207 0.000 1.093 106 E CB 0.220 30.097 29.700 0.295 0.000 1.129 106 E HN 0.469 nan 8.360 nan 0.000 0.450 107 S N -1.352 114.368 115.700 0.032 0.000 2.569 107 S HA 0.284 4.755 4.470 0.000 0.000 0.280 107 S C 0.616 175.215 174.600 -0.002 0.000 1.111 107 S CA -0.966 57.246 58.200 0.019 0.000 0.887 107 S CB 1.596 64.805 63.200 0.016 0.000 1.095 107 S HN 0.146 nan 8.310 nan 0.000 0.476 108 E N 1.211 121.412 120.200 0.003 0.000 2.070 108 E HA -0.115 4.235 4.350 0.000 0.000 0.197 108 E C 0.930 177.522 176.600 -0.013 0.000 1.004 108 E CA 1.201 57.597 56.400 -0.005 0.000 0.805 108 E CB -0.073 29.627 29.700 0.000 0.000 0.744 108 E HN 0.559 nan 8.360 nan 0.000 0.451 109 S N 0.098 115.794 115.700 -0.007 0.000 2.569 109 S HA -0.010 4.460 4.470 0.000 0.000 0.274 109 S C 0.093 174.680 174.600 -0.021 0.000 1.353 109 S CA -0.174 58.021 58.200 -0.009 0.000 1.023 109 S CB 0.759 63.960 63.200 0.001 0.000 0.876 109 S HN 0.012 nan 8.310 nan 0.000 0.540 110 T N 3.531 118.071 114.554 -0.024 0.000 2.780 110 T HA 0.355 4.705 4.350 0.000 0.000 0.294 110 T C -0.393 174.281 174.700 -0.043 0.000 0.949 110 T CA -0.198 61.878 62.100 -0.041 0.000 1.074 110 T CB 0.553 69.398 68.868 -0.039 0.000 0.910 110 T HN 0.662 nan 8.240 nan 0.000 0.501 111 T N 5.405 119.920 114.554 -0.066 0.000 2.771 111 T HA 0.310 4.660 4.350 0.000 0.000 0.291 111 T C 0.317 174.944 174.700 -0.121 0.000 0.954 111 T CA -0.592 61.465 62.100 -0.072 0.000 1.045 111 T CB 0.373 69.199 68.868 -0.070 0.000 0.917 111 T HN 0.504 nan 8.240 nan 0.000 0.484 112 N N 1.375 119.978 118.700 -0.162 0.000 2.473 112 N HA 0.537 5.277 4.740 0.000 0.000 0.291 112 N C -1.071 174.141 175.510 -0.496 0.000 1.083 112 N CA -0.705 52.122 53.050 -0.372 0.000 0.951 112 N CB 1.508 39.693 38.487 -0.504 0.000 1.164 112 N HN 0.244 nan 8.380 nan 0.000 0.480 113 V N 2.957 122.547 119.914 -0.540 0.000 2.409 113 V HA 0.404 4.524 4.120 0.000 0.000 0.291 113 V C -1.061 174.785 176.094 -0.413 0.000 1.020 113 V CA -0.551 61.536 62.300 -0.356 0.000 0.848 113 V CB 0.315 32.039 31.823 -0.164 0.000 0.990 113 V HN 0.585 nan 8.190 nan 0.000 0.430 114 Y N 1.321 121.625 120.300 0.007 0.000 2.598 114 Y HA 0.317 4.867 4.550 0.000 0.000 0.340 114 Y C 1.597 177.498 175.900 0.003 0.000 1.038 114 Y CA -0.604 57.499 58.100 0.004 0.000 1.100 114 Y CB 1.949 40.412 38.460 0.005 0.000 1.281 114 Y HN 0.605 nan 8.280 nan 0.000 0.488 115 S N -0.248 115.560 115.700 0.180 0.000 2.465 115 S HA -0.243 4.227 4.470 0.000 0.000 0.241 115 S C 1.527 176.176 174.600 0.082 0.000 1.000 115 S CA 1.502 59.756 58.200 0.090 0.000 0.964 115 S CB -0.472 62.762 63.200 0.056 0.000 0.763 115 S HN 0.816 nan 8.310 nan 0.000 0.512 116 K N 1.354 121.819 120.400 0.108 0.000 2.288 116 K HA -0.075 4.245 4.320 0.000 0.000 0.201 116 K C 0.863 177.511 176.600 0.081 0.000 1.048 116 K CA 1.451 57.784 56.287 0.077 0.000 0.956 116 K CB -0.266 32.267 32.500 0.054 0.000 0.746 116 K HN 0.205 nan 8.250 nan 0.000 0.461 117 D N 1.280 121.739 120.400 0.099 0.000 2.317 117 D HA 0.022 4.662 4.640 0.000 0.000 0.211 117 D C 0.681 177.009 176.300 0.047 0.000 0.966 117 D CA 0.356 54.400 54.000 0.073 0.000 0.876 117 D CB 0.036 40.880 40.800 0.073 0.000 0.927 117 D HN 0.233 nan 8.370 nan 0.000 0.519 118 L N 0.987 122.234 121.223 0.040 0.000 2.483 118 L HA 0.051 4.391 4.340 0.000 0.000 0.276 118 L C 0.036 176.917 176.870 0.019 0.000 1.213 118 L CA 0.108 54.960 54.840 0.020 0.000 0.843 118 L CB 0.863 42.928 42.059 0.009 0.000 1.107 118 L HN -0.271 nan 8.230 nan 0.000 0.487 119 V N 4.559 124.477 119.914 0.007 0.000 2.524 119 V HA 0.317 4.437 4.120 0.000 0.000 0.297 119 V C 0.111 176.197 176.094 -0.014 0.000 1.035 119 V CA -0.566 61.737 62.300 0.005 0.000 0.867 119 V CB 1.816 33.647 31.823 0.013 0.000 1.004 119 V HN 0.486 nan 8.190 nan 0.000 0.426 120 I N 4.023 124.573 120.570 -0.034 0.000 2.710 120 I HA 0.067 4.237 4.170 0.000 0.000 0.286 120 I C 0.861 176.962 176.117 -0.027 0.000 1.181 120 I CA 0.739 62.004 61.300 -0.058 0.000 1.430 120 I CB 1.191 39.116 38.000 -0.125 0.000 1.367 120 I HN 0.418 nan 8.210 nan 0.000 0.577 121 V N 4.361 124.263 119.914 -0.020 0.000 3.485 121 V HA 0.030 4.151 4.120 0.000 0.000 0.280 121 V C 0.667 176.764 176.094 0.004 0.000 1.495 121 V CA 0.377 62.676 62.300 -0.002 0.000 1.018 121 V CB 0.736 32.562 31.823 0.005 0.000 0.818 121 V HN 0.864 nan 8.190 nan 0.000 0.436 122 S N 0.476 116.175 115.700 -0.001 0.000 2.681 122 S HA 0.384 4.854 4.470 0.000 0.000 0.270 122 S C -0.193 174.408 174.600 0.002 0.000 1.209 122 S CA -0.418 57.789 58.200 0.011 0.000 0.988 122 S CB 1.259 64.470 63.200 0.017 0.000 1.006 122 S HN 0.329 nan 8.310 nan 0.000 0.558 123 N N -0.072 118.635 118.700 0.011 0.000 2.414 123 N HA 0.274 5.014 4.740 0.000 0.000 0.256 123 N C 0.127 175.639 175.510 0.004 0.000 1.029 123 N CA -0.442 52.613 53.050 0.008 0.000 0.948 123 N CB 0.139 38.634 38.487 0.014 0.000 1.102 123 N HN 0.674 nan 8.380 nan 0.000 0.496 124 L N 3.115 124.337 121.223 -0.000 0.000 2.599 124 L HA 0.143 4.483 4.340 0.000 0.000 0.230 124 L C 0.757 177.634 176.870 0.013 0.000 1.141 124 L CA 0.008 54.847 54.840 -0.002 0.000 0.877 124 L CB -0.321 41.733 42.059 -0.009 0.000 1.009 124 L HN 0.723 nan 8.230 nan 0.000 0.447 125 M N 0.164 119.774 119.600 0.015 0.000 2.545 125 M HA -0.271 4.209 4.480 0.000 0.000 0.192 125 M C 1.083 177.396 176.300 0.021 0.000 0.512 125 M CA 1.044 56.354 55.300 0.017 0.000 0.508 125 M CB -1.730 30.878 32.600 0.014 0.000 1.844 125 M HN 0.437 nan 8.290 nan 0.000 0.756 126 G N -0.253 108.566 108.800 0.030 0.000 2.233 126 G HA2 -0.342 3.618 3.960 0.000 0.000 0.270 126 G HA3 -0.342 3.618 3.960 0.000 0.000 0.270 126 G C 0.041 174.964 174.900 0.038 0.000 1.011 126 G CA 0.771 45.893 45.100 0.037 0.000 0.762 126 G HN 0.572 nan 8.290 nan 0.000 0.511 127 R N -0.198 120.323 120.500 0.036 0.000 2.390 127 R HA 0.405 4.745 4.340 0.000 0.000 0.291 127 R C 0.321 176.660 176.300 0.066 0.000 1.070 127 R CA -0.609 55.513 56.100 0.035 0.000 1.014 127 R CB 0.421 30.733 30.300 0.019 0.000 1.007 127 R HN 0.201 nan 8.270 nan 0.000 0.466 128 N N 3.036 121.775 118.700 0.066 0.000 2.421 128 N HA 0.244 4.984 4.740 0.000 0.000 0.260 128 N C -1.099 174.478 175.510 0.111 0.000 1.173 128 N CA 0.237 53.350 53.050 0.105 0.000 0.960 128 N CB 0.006 38.524 38.487 0.052 0.000 1.273 128 N HN 0.554 nan 8.380 nan 0.000 0.497 129 I N 1.133 121.796 120.570 0.155 0.000 2.800 129 I HA 0.378 4.548 4.170 0.000 0.000 0.294 129 I C 0.724 176.836 176.117 -0.009 0.000 1.538 129 I CA -0.166 61.178 61.300 0.072 0.000 1.010 129 I CB 1.602 39.615 38.000 0.021 0.000 1.381 129 I HN 0.577 nan 8.210 nan 0.000 0.462 130 G N 3.782 112.567 108.800 -0.024 0.000 2.358 130 G HA2 -0.205 3.755 3.960 0.000 0.000 0.224 130 G HA3 -0.205 3.755 3.960 0.000 0.000 0.224 130 G C 0.258 175.083 174.900 -0.126 0.000 1.073 130 G CA -0.011 45.022 45.100 -0.112 0.000 0.635 130 G HN 0.692 nan 8.290 nan 0.000 0.509 131 H N 2.901 121.973 119.070 0.003 0.000 3.157 131 H HA 0.232 4.789 4.556 0.000 0.000 0.299 131 H C -2.207 173.121 175.328 0.001 0.000 0.961 131 H CA -0.258 55.791 56.048 0.002 0.000 1.428 131 H CB 0.266 30.029 29.762 0.002 0.000 1.459 131 H HN 0.247 nan 8.280 nan 0.000 0.566 132 P HA -0.034 nan 4.420 nan 0.000 0.268 132 P C 0.279 177.611 177.300 0.054 0.000 1.204 132 P CA -0.056 63.073 63.100 0.050 0.000 0.768 132 P CB 0.507 32.229 31.700 0.036 0.000 0.842 133 I N 4.890 125.480 120.570 0.035 0.000 2.471 133 I HA 0.168 4.339 4.170 0.000 0.000 0.286 133 I C 0.740 176.865 176.117 0.013 0.000 1.079 133 I CA 0.016 61.331 61.300 0.026 0.000 1.398 133 I CB -0.460 37.552 38.000 0.020 0.000 1.403 133 I HN 0.283 nan 8.210 nan 0.000 0.530 134 I N 6.575 127.149 120.570 0.006 0.000 2.433 134 I HA 0.256 4.426 4.170 0.000 0.000 0.292 134 I C 0.688 176.797 176.117 -0.013 0.000 1.001 134 I CA -0.126 61.169 61.300 -0.008 0.000 1.119 134 I CB 1.849 39.840 38.000 -0.015 0.000 1.289 134 I HN 0.577 nan 8.210 nan 0.000 0.438 135 Q N 2.679 122.468 119.800 -0.018 0.000 2.126 135 Q HA 0.063 4.403 4.340 0.000 0.000 0.233 135 Q C -0.547 175.440 176.000 -0.021 0.000 0.788 135 Q CA -0.249 55.545 55.803 -0.015 0.000 0.968 135 Q CB 1.085 29.819 28.738 -0.006 0.000 1.163 135 Q HN 0.730 nan 8.270 nan 0.000 0.471 136 D N -0.223 120.156 120.400 -0.034 0.000 2.294 136 D HA 0.093 4.733 4.640 0.000 0.000 0.250 136 D C 0.382 176.654 176.300 -0.047 0.000 1.058 136 D CA -0.304 53.672 54.000 -0.041 0.000 0.950 136 D CB 1.430 42.197 40.800 -0.055 0.000 1.158 136 D HN -0.189 nan 8.370 nan 0.000 0.453 137 K N -0.254 120.123 120.400 -0.040 0.000 2.218 137 K HA -0.159 4.161 4.320 0.000 0.000 0.205 137 K C 1.211 177.783 176.600 -0.046 0.000 1.046 137 K CA 1.444 57.710 56.287 -0.035 0.000 0.933 137 K CB 0.093 32.577 32.500 -0.026 0.000 0.728 137 K HN 0.558 nan 8.250 nan 0.000 0.454 138 E N -0.646 119.513 120.200 -0.068 0.000 2.465 138 E HA 0.109 4.460 4.350 0.000 0.000 0.195 138 E C 0.511 177.047 176.600 -0.107 0.000 1.028 138 E CA 0.358 56.709 56.400 -0.082 0.000 0.899 138 E CB 0.657 30.300 29.700 -0.094 0.000 1.032 138 E HN 0.274 nan 8.360 nan 0.000 0.468 139 G N 2.312 111.053 108.800 -0.098 0.000 2.249 139 G HA2 -0.288 3.672 3.960 0.000 0.000 0.273 139 G HA3 -0.288 3.672 3.960 0.000 0.000 0.273 139 G C 0.519 175.337 174.900 -0.137 0.000 1.036 139 G CA 0.562 45.608 45.100 -0.090 0.000 0.824 139 G HN 0.263 nan 8.290 nan 0.000 0.504 140 N N 0.283 118.842 118.700 -0.235 0.000 2.432 140 N HA 0.280 5.020 4.740 0.000 0.000 0.174 140 N C 1.901 177.278 175.510 -0.221 0.000 1.037 140 N CA 1.754 54.545 53.050 -0.431 0.000 0.892 140 N CB -0.116 37.785 38.487 -0.976 0.000 1.049 140 N HN 1.553 nan 8.380 nan 0.000 0.442 141 G N 0.901 109.625 108.800 -0.127 0.000 2.569 141 G HA2 -0.302 3.658 3.960 0.000 0.000 0.259 141 G HA3 -0.302 3.658 3.960 0.000 0.000 0.259 141 G C -0.309 174.609 174.900 0.029 0.000 1.263 141 G CA -0.033 45.050 45.100 -0.028 0.000 0.928 141 G HN 0.108 nan 8.290 nan 0.000 0.572 142 V N 1.133 121.095 119.914 0.079 0.000 2.614 142 V HA 0.367 4.487 4.120 0.000 0.000 0.291 142 V C 1.000 177.228 176.094 0.223 0.000 1.049 142 V CA 0.021 62.387 62.300 0.111 0.000 1.038 142 V CB 1.358 33.212 31.823 0.052 0.000 0.980 142 V HN 0.869 nan 8.190 nan 0.000 0.481 143 L N 6.299 127.659 121.223 0.227 0.000 2.485 143 L HA 0.243 4.583 4.340 0.000 0.000 0.279 143 L C 0.711 177.605 176.870 0.039 0.000 1.124 143 L CA 0.791 55.718 54.840 0.145 0.000 0.888 143 L CB -0.273 41.856 42.059 0.116 0.000 1.217 143 L HN 0.578 nan 8.230 nan 0.000 0.464 144 I N 3.306 123.872 120.570 -0.005 0.000 2.339 144 I HA -0.058 4.112 4.170 0.000 0.000 0.245 144 I C 1.032 177.146 176.117 -0.003 0.000 1.096 144 I CA 0.834 62.133 61.300 -0.001 0.000 1.408 144 I CB 0.093 38.089 38.000 -0.007 0.000 1.092 144 I HN 0.651 nan 8.210 nan 0.000 0.423 145 C N -0.641 118.619 119.300 -0.065 0.000 3.340 145 C HA 0.518 4.978 4.460 0.000 0.000 0.333 145 C C -1.467 173.451 174.990 -0.120 0.000 1.464 145 C CA -0.824 58.156 59.018 -0.064 0.000 1.337 145 C CB 1.802 29.510 27.740 -0.052 0.000 1.740 145 C HN 0.172 nan 8.230 nan 0.000 0.450 146 K N 1.703 122.041 120.400 -0.103 0.000 2.468 146 K HA 0.754 5.074 4.320 0.000 0.000 0.252 146 K C -1.800 174.734 176.600 -0.110 0.000 0.932 146 K CA -0.270 55.947 56.287 -0.116 0.000 0.794 146 K CB 1.812 34.258 32.500 -0.091 0.000 1.241 146 K HN 0.510 nan 8.250 nan 0.000 0.428 147 L N 2.343 123.494 121.223 -0.119 0.000 2.362 147 L HA 0.518 4.858 4.340 0.000 0.000 0.275 147 L C 0.050 176.842 176.870 -0.129 0.000 0.998 147 L CA -0.873 53.887 54.840 -0.132 0.000 0.820 147 L CB 1.826 43.792 42.059 -0.156 0.000 1.270 147 L HN 0.463 nan 8.230 nan 0.000 0.415 148 R N 1.693 122.114 120.500 -0.131 0.000 2.637 148 R HA 0.167 4.507 4.340 0.000 0.000 0.269 148 R C -0.163 176.036 176.300 -0.169 0.000 1.089 148 R CA -0.721 55.306 56.100 -0.122 0.000 1.177 148 R CB 0.926 31.165 30.300 -0.102 0.000 1.091 148 R HN 0.430 nan 8.270 nan 0.000 0.540 149 K N 0.532 120.852 120.400 -0.134 0.000 2.484 149 K HA -0.012 4.308 4.320 0.000 0.000 0.280 149 K C 0.632 177.111 176.600 -0.202 0.000 1.013 149 K CA 1.563 57.759 56.287 -0.151 0.000 1.029 149 K CB 0.113 32.573 32.500 -0.067 0.000 0.902 149 K HN 0.718 nan 8.250 nan 0.000 0.481 150 G N 2.342 110.931 108.800 -0.352 0.000 2.253 150 G HA2 -0.306 3.654 3.960 0.000 0.000 0.251 150 G HA3 -0.306 3.654 3.960 0.000 0.000 0.251 150 G C -0.053 174.570 174.900 -0.462 0.000 0.998 150 G CA 0.416 45.317 45.100 -0.332 0.000 0.621 150 G HN 0.638 nan 8.290 nan 0.000 0.524 151 Q N 0.372 119.896 119.800 -0.461 0.000 2.312 151 Q HA 0.626 4.966 4.340 0.000 0.000 0.236 151 Q C -0.042 175.716 176.000 -0.403 0.000 0.965 151 Q CA 0.051 55.659 55.803 -0.325 0.000 0.894 151 Q CB 1.169 29.780 28.738 -0.211 0.000 1.225 151 Q HN 0.502 nan 8.270 nan 0.000 0.478 152 E N 1.347 121.446 120.200 -0.169 0.000 2.356 152 E HA 0.521 4.871 4.350 0.000 0.000 0.275 152 E C -2.087 174.511 176.600 -0.002 0.000 0.904 152 E CA -0.775 55.603 56.400 -0.037 0.000 0.757 152 E CB 1.494 31.282 29.700 0.147 0.000 1.232 152 E HN 0.321 nan 8.360 nan 0.000 0.442 153 L N 3.316 124.555 121.223 0.027 0.000 2.541 153 L HA 0.481 4.821 4.340 0.000 0.000 0.266 153 L C -1.776 175.116 176.870 0.036 0.000 0.966 153 L CA -0.200 54.651 54.840 0.019 0.000 0.871 153 L CB 1.278 43.334 42.059 -0.004 0.000 1.232 153 L HN 0.416 nan 8.230 nan 0.000 0.408 154 K N 6.292 126.713 120.400 0.035 0.000 2.397 154 K HA 0.772 5.092 4.320 0.000 0.000 0.253 154 K C -1.675 174.938 176.600 0.022 0.000 0.932 154 K CA -0.739 55.567 56.287 0.032 0.000 0.795 154 K CB 2.811 35.334 32.500 0.038 0.000 1.159 154 K HN 0.661 nan 8.250 nan 0.000 0.424 155 L N 0.174 121.407 121.223 0.017 0.000 2.582 155 L HA 0.546 4.886 4.340 0.000 0.000 0.257 155 L C -1.697 175.176 176.870 0.005 0.000 0.974 155 L CA -0.381 54.465 54.840 0.010 0.000 0.851 155 L CB 2.701 44.765 42.059 0.008 0.000 1.424 155 L HN 0.551 nan 8.230 nan 0.000 0.412 156 T N 1.687 116.241 114.554 -0.000 0.000 2.840 156 T HA 0.581 4.931 4.350 0.000 0.000 0.287 156 T C -0.591 174.092 174.700 -0.028 0.000 0.991 156 T CA -0.434 61.661 62.100 -0.009 0.000 0.964 156 T CB 0.920 69.789 68.868 0.002 0.000 0.954 156 T HN 0.706 nan 8.240 nan 0.000 0.438 157 C N 2.296 121.570 119.300 -0.043 0.000 2.435 157 C HA 0.825 5.285 4.460 0.000 0.000 0.333 157 C C 0.269 175.197 174.990 -0.102 0.000 1.202 157 C CA -0.984 57.994 59.018 -0.067 0.000 1.830 157 C CB 0.748 28.451 27.740 -0.062 0.000 2.326 157 C HN 0.717 nan 8.230 nan 0.000 0.507 158 V N 2.357 122.189 119.914 -0.138 0.000 2.357 158 V HA 0.630 4.750 4.120 0.000 0.000 0.284 158 V C 0.585 176.620 176.094 -0.099 0.000 1.018 158 V CA -0.154 62.032 62.300 -0.190 0.000 0.841 158 V CB 1.018 32.605 31.823 -0.393 0.000 0.991 158 V HN 1.127 nan 8.190 nan 0.000 0.437 159 A N 5.658 128.439 122.820 -0.065 0.000 2.363 159 A HA 0.754 5.074 4.320 0.000 0.000 0.270 159 A C -0.007 177.603 177.584 0.043 0.000 1.121 159 A CA -0.309 51.724 52.037 -0.006 0.000 0.800 159 A CB 0.494 19.487 19.000 -0.012 0.000 1.052 159 A HN 0.846 nan 8.150 nan 0.000 0.493 160 K N 0.836 121.327 120.400 0.152 0.000 2.482 160 K HA 0.378 4.698 4.320 0.000 0.000 0.257 160 K C -0.769 175.973 176.600 0.236 0.000 0.969 160 K CA -0.864 55.523 56.287 0.166 0.000 0.842 160 K CB 2.434 35.042 32.500 0.181 0.000 1.359 160 K HN 0.710 nan 8.250 nan 0.000 0.441 161 K N 0.575 120.989 120.400 0.023 0.000 2.350 161 K HA 0.408 4.728 4.320 0.000 0.000 0.279 161 K C -0.369 176.004 176.600 -0.379 0.000 1.027 161 K CA 0.009 56.195 56.287 -0.167 0.000 0.969 161 K CB 0.683 32.919 32.500 -0.441 0.000 0.954 161 K HN 0.760 nan 8.250 nan 0.000 0.474 162 G N 2.872 111.147 108.800 -0.874 0.000 2.600 162 G HA2 0.493 4.453 3.960 0.000 0.000 0.293 162 G HA3 0.493 4.453 3.960 0.000 0.000 0.293 162 G C -1.275 173.131 174.900 -0.824 0.000 1.408 162 G CA -0.926 43.271 45.100 -1.505 0.000 0.782 162 G HN 0.710 nan 8.290 nan 0.000 0.482 163 I N -2.735 117.556 120.570 -0.464 0.000 3.002 163 I HA 0.766 4.936 4.170 0.000 0.000 0.310 163 I C 1.244 177.477 176.117 0.192 0.000 1.087 163 I CA -0.821 60.465 61.300 -0.024 0.000 1.017 163 I CB 2.000 39.995 38.000 -0.009 0.000 1.226 163 I HN 0.712 nan 8.210 nan 0.000 0.443 164 A N 2.621 125.564 122.820 0.206 0.000 1.908 164 A HA -0.149 4.171 4.320 0.000 0.000 0.218 164 A C 2.119 179.798 177.584 0.158 0.000 1.181 164 A CA 1.790 53.954 52.037 0.212 0.000 0.627 164 A CB -0.751 18.329 19.000 0.134 0.000 0.818 164 A HN 0.869 nan 8.150 nan 0.000 0.445 165 K N -0.831 119.624 120.400 0.092 0.000 2.127 165 K HA -0.247 4.073 4.320 0.000 0.000 0.208 165 K C 2.090 178.739 176.600 0.082 0.000 1.047 165 K CA 1.861 58.181 56.287 0.056 0.000 0.927 165 K CB -0.120 32.390 32.500 0.016 0.000 0.716 165 K HN 0.744 nan 8.250 nan 0.000 0.450 166 E N -0.553 119.724 120.200 0.128 0.000 2.076 166 E HA -0.089 4.261 4.350 0.000 0.000 0.190 166 E C -0.117 176.703 176.600 0.366 0.000 0.979 166 E CA 0.615 57.124 56.400 0.182 0.000 0.807 166 E CB 0.355 30.108 29.700 0.088 0.000 0.761 166 E HN 0.261 nan 8.360 nan 0.000 0.454 167 H N -2.827 116.469 119.070 0.376 0.000 3.151 167 H HA 0.326 4.882 4.556 0.000 0.000 0.333 167 H C -0.259 175.199 175.328 0.218 0.000 1.093 167 H CA 0.212 56.422 56.048 0.270 0.000 1.342 167 H CB 1.416 31.317 29.762 0.231 0.000 1.983 167 H HN 0.010 nan 8.280 nan 0.000 0.503 168 A N 4.127 126.945 122.820 -0.002 0.000 2.234 168 A HA -0.164 4.156 4.320 0.000 0.000 0.216 168 A C 1.907 179.584 177.584 0.154 0.000 1.167 168 A CA 1.467 53.550 52.037 0.077 0.000 0.698 168 A CB -0.561 18.416 19.000 -0.040 0.000 0.779 168 A HN 0.754 nan 8.150 nan 0.000 0.475 169 K N -1.820 118.739 120.400 0.265 0.000 2.439 169 K HA -0.111 4.209 4.320 0.000 0.000 0.197 169 K C 1.140 177.671 176.600 -0.115 0.000 1.041 169 K CA 0.757 57.013 56.287 -0.052 0.000 0.970 169 K CB -0.119 32.171 32.500 -0.349 0.000 0.773 169 K HN 0.629 nan 8.250 nan 0.000 0.479 170 W N 2.368 123.727 121.300 0.098 0.000 3.197 170 W HA 0.260 4.920 4.660 0.000 0.000 0.274 170 W C 0.394 176.941 176.519 0.048 0.000 1.297 170 W CA -0.087 57.294 57.345 0.061 0.000 1.662 170 W CB -0.038 29.465 29.460 0.072 0.000 1.106 170 W HN 0.103 nan 8.180 nan 0.000 0.663 171 G N 2.549 111.481 108.800 0.219 0.000 2.354 171 G HA2 0.138 4.098 3.960 0.000 0.000 0.266 171 G HA3 0.138 4.098 3.960 0.000 0.000 0.266 171 G C -1.161 173.803 174.900 0.107 0.000 1.242 171 G CA -0.576 44.610 45.100 0.144 0.000 0.923 171 G HN -0.115 nan 8.290 nan 0.000 0.476 172 P HA 0.078 nan 4.420 nan 0.000 0.229 172 P C 0.633 177.970 177.300 0.061 0.000 1.160 172 P CA 0.689 63.834 63.100 0.075 0.000 0.777 172 P CB 0.565 32.306 31.700 0.068 0.000 0.814 173 A N -0.627 122.230 122.820 0.061 0.000 2.324 173 A HA 0.671 4.991 4.320 0.000 0.000 0.330 173 A C 1.059 178.672 177.584 0.049 0.000 1.165 173 A CA -0.076 51.995 52.037 0.057 0.000 0.813 173 A CB 1.348 20.386 19.000 0.063 0.000 1.197 173 A HN 0.107 nan 8.150 nan 0.000 0.484 174 A N 1.791 124.639 122.820 0.046 0.000 2.109 174 A HA 0.676 4.996 4.320 0.000 0.000 0.220 174 A C 1.213 178.820 177.584 0.039 0.000 1.613 174 A CA 1.209 53.269 52.037 0.038 0.000 0.620 174 A CB -0.735 18.286 19.000 0.035 0.000 1.212 174 A HN 2.011 nan 8.150 nan 0.000 0.508 175 A N -1.279 121.568 122.820 0.044 0.000 2.387 175 A HA 0.701 5.021 4.320 0.000 0.000 0.298 175 A C -0.937 176.683 177.584 0.061 0.000 1.165 175 A CA -0.503 51.562 52.037 0.046 0.000 0.814 175 A CB 0.949 19.974 19.000 0.042 0.000 1.357 175 A HN 0.423 nan 8.150 nan 0.000 0.443 176 I N 1.298 121.907 120.570 0.066 0.000 2.468 176 I HA 0.264 4.434 4.170 0.000 0.000 0.284 176 I C -0.513 175.670 176.117 0.111 0.000 1.038 176 I CA -0.145 61.210 61.300 0.092 0.000 1.083 176 I CB 1.027 39.086 38.000 0.099 0.000 1.223 176 I HN 0.761 nan 8.210 nan 0.000 0.443 177 E N 5.436 125.696 120.200 0.101 0.000 2.354 177 E HA 0.473 4.823 4.350 0.000 0.000 0.269 177 E C -1.380 175.332 176.600 0.187 0.000 1.036 177 E CA -0.171 56.299 56.400 0.116 0.000 0.876 177 E CB 1.818 31.558 29.700 0.066 0.000 1.009 177 E HN 0.410 nan 8.360 nan 0.000 0.416 178 F N 1.639 121.608 119.950 0.032 0.000 2.588 178 F HA 0.309 4.836 4.527 0.000 0.000 0.314 178 F C -0.957 174.918 175.800 0.125 0.000 1.134 178 F CA -0.377 57.663 58.000 0.066 0.000 0.961 178 F CB 1.758 40.795 39.000 0.061 0.000 1.239 178 F HN 0.470 nan 8.300 nan 0.000 0.448 179 E N 4.821 124.993 120.200 -0.047 0.000 2.375 179 E HA 0.407 4.757 4.350 0.000 0.000 0.280 179 E C -2.063 174.641 176.600 0.173 0.000 0.972 179 E CA -0.664 55.788 56.400 0.088 0.000 0.782 179 E CB 2.521 32.265 29.700 0.073 0.000 1.229 179 E HN 0.606 nan 8.360 nan 0.000 0.439 180 Y N 0.336 120.694 120.300 0.097 0.000 2.625 180 Y HA 0.528 5.078 4.550 0.000 0.000 0.338 180 Y C -0.524 175.401 175.900 0.041 0.000 1.123 180 Y CA -1.004 57.121 58.100 0.043 0.000 1.046 180 Y CB 1.044 39.438 38.460 -0.111 0.000 1.299 180 Y HN 0.544 nan 8.280 nan 0.000 0.464 181 D N 1.898 122.385 120.400 0.146 0.000 2.803 181 D HA -0.133 4.507 4.640 0.000 0.000 0.233 181 D C -1.667 174.615 176.300 -0.030 0.000 1.182 181 D CA 0.821 54.859 54.000 0.064 0.000 0.726 181 D CB -0.074 40.758 40.800 0.054 0.000 0.987 181 D HN 0.579 nan 8.370 nan 0.000 0.412 182 P HA -0.143 nan 4.420 nan 0.000 0.220 182 P C 1.445 178.611 177.300 -0.223 0.000 1.148 182 P CA 1.124 64.074 63.100 -0.250 0.000 0.803 182 P CB -0.205 31.208 31.700 -0.478 0.000 0.782 183 W N -0.743 120.550 121.300 -0.011 0.000 3.139 183 W HA 0.135 4.795 4.660 0.000 0.000 0.260 183 W C 0.761 177.311 176.519 0.052 0.000 1.312 183 W CA -0.153 57.195 57.345 0.005 0.000 1.606 183 W CB -0.520 28.941 29.460 0.000 0.000 1.118 183 W HN -0.014 nan 8.180 nan 0.000 0.675 184 N N 0.354 119.205 118.700 0.252 0.000 2.776 184 N HA -0.254 4.486 4.740 0.000 0.000 0.250 184 N C 0.829 176.479 175.510 0.233 0.000 1.112 184 N CA 1.290 54.470 53.050 0.215 0.000 0.733 184 N CB -1.253 37.410 38.487 0.293 0.000 1.097 184 N HN 0.136 nan 8.380 nan 0.000 0.558 185 K N -0.006 120.531 120.400 0.228 0.000 2.059 185 K HA -0.106 4.214 4.320 0.000 0.000 0.212 185 K C 1.623 178.405 176.600 0.304 0.000 1.050 185 K CA 1.921 58.335 56.287 0.211 0.000 0.927 185 K CB -0.165 32.414 32.500 0.132 0.000 0.714 185 K HN 0.406 nan 8.250 nan 0.000 0.447 186 L N 0.632 122.008 121.223 0.256 0.000 2.465 186 L HA -0.037 4.303 4.340 0.000 0.000 0.224 186 L C 0.121 177.334 176.870 0.572 0.000 1.145 186 L CA 0.397 55.457 54.840 0.366 0.000 0.834 186 L CB -0.300 41.810 42.059 0.085 0.000 0.944 186 L HN 0.192 nan 8.230 nan 0.000 0.451 187 K N 0.167 120.797 120.400 0.383 0.000 3.419 187 K HA -0.246 4.074 4.320 0.000 0.000 0.272 187 K C 0.449 177.214 176.600 0.275 0.000 0.973 187 K CA 0.271 56.692 56.287 0.223 0.000 0.749 187 K CB -1.588 30.926 32.500 0.024 0.000 1.403 187 K HN 0.530 nan 8.250 nan 0.000 0.456 188 H N -1.296 117.824 119.070 0.083 0.000 2.525 188 H HA 0.009 4.565 4.556 0.000 0.000 0.275 188 H C 1.055 176.358 175.328 -0.042 0.000 0.984 188 H CA 0.632 56.724 56.048 0.073 0.000 1.264 188 H CB 0.828 30.700 29.762 0.183 0.000 1.432 188 H HN 0.261 nan 8.280 nan 0.000 0.549 189 T N -0.234 114.299 114.554 -0.035 0.000 2.940 189 T HA 0.214 4.564 4.350 0.000 0.000 0.288 189 T C -1.415 173.107 174.700 -0.296 0.000 1.045 189 T CA -0.726 61.223 62.100 -0.252 0.000 1.018 189 T CB 1.991 70.561 68.868 -0.496 0.000 1.151 189 T HN 0.086 nan 8.240 nan 0.000 0.529 190 D N 1.108 121.306 120.400 -0.336 0.000 2.479 190 D HA 0.259 4.899 4.640 0.000 0.000 0.246 190 D C -1.506 174.734 176.300 -0.101 0.000 1.336 190 D CA -0.300 53.612 54.000 -0.147 0.000 0.967 190 D CB 0.356 41.131 40.800 -0.042 0.000 1.275 190 D HN 0.428 nan 8.370 nan 0.000 0.577 191 Y N 2.061 122.381 120.300 0.034 0.000 2.436 191 Y HA 0.189 4.739 4.550 0.000 0.000 0.343 191 Y C 0.487 176.644 175.900 0.427 0.000 1.008 191 Y CA -0.801 57.323 58.100 0.040 0.000 1.241 191 Y CB 0.638 38.997 38.460 -0.169 0.000 1.153 191 Y HN 0.399 nan 8.280 nan 0.000 0.521 192 W N 7.504 129.081 121.300 0.462 0.000 2.223 192 W HA 0.239 4.899 4.660 0.000 0.000 0.334 192 W C -0.984 175.867 176.519 0.553 0.000 1.334 192 W CA -0.174 57.399 57.345 0.379 0.000 1.246 192 W CB 0.163 29.832 29.460 0.348 0.000 1.184 192 W HN 0.512 nan 8.180 nan 0.000 0.563 193 Y N 1.935 122.144 120.300 -0.152 0.000 2.670 193 Y HA 0.461 5.011 4.550 0.000 0.000 0.334 193 Y C 0.180 175.732 175.900 -0.581 0.000 1.185 193 Y CA -1.335 56.688 58.100 -0.128 0.000 1.053 193 Y CB 1.057 39.567 38.460 0.083 0.000 1.298 193 Y HN 0.455 nan 8.280 nan 0.000 0.459 194 E N 0.178 120.339 120.200 -0.064 0.000 2.134 194 E HA 0.056 4.406 4.350 0.000 0.000 0.194 194 E C 1.006 177.684 176.600 0.130 0.000 0.937 194 E CA 0.797 57.147 56.400 -0.083 0.000 0.874 194 E CB 0.324 30.036 29.700 0.019 0.000 0.853 194 E HN 0.805 nan 8.360 nan 0.000 0.471 195 Q N -0.262 119.644 119.800 0.177 0.000 2.530 195 Q HA 0.084 4.424 4.340 0.000 0.000 0.198 195 Q C -0.316 175.712 176.000 0.046 0.000 0.956 195 Q CA 0.472 56.352 55.803 0.127 0.000 0.870 195 Q CB 0.835 29.604 28.738 0.053 0.000 1.050 195 Q HN -0.057 nan 8.270 nan 0.000 0.604 196 D N -1.110 119.285 120.400 -0.009 0.000 2.788 196 D HA 0.142 4.782 4.640 0.000 0.000 0.247 196 D C 0.135 176.400 176.300 -0.059 0.000 1.236 196 D CA -0.189 53.716 54.000 -0.158 0.000 0.898 196 D CB 1.590 42.338 40.800 -0.087 0.000 1.401 196 D HN 0.110 nan 8.370 nan 0.000 0.549 197 S N 2.727 118.339 115.700 -0.147 0.000 2.368 197 S HA -0.169 4.301 4.470 0.000 0.000 0.225 197 S C 2.199 176.889 174.600 0.150 0.000 1.030 197 S CA 0.904 59.223 58.200 0.197 0.000 0.999 197 S CB -0.503 62.820 63.200 0.206 0.000 0.844 197 S HN 0.549 nan 8.310 nan 0.000 0.459 198 A N 2.845 125.670 122.820 0.008 0.000 1.927 198 A HA -0.230 4.090 4.320 0.000 0.000 0.220 198 A C 2.255 179.864 177.584 0.043 0.000 1.185 198 A CA 2.005 54.051 52.037 0.014 0.000 0.639 198 A CB -0.600 18.397 19.000 -0.004 0.000 0.820 198 A HN 0.632 nan 8.150 nan 0.000 0.451 199 K N -0.860 119.559 120.400 0.032 0.000 2.098 199 K HA -0.047 4.273 4.320 0.000 0.000 0.203 199 K C 1.846 178.458 176.600 0.019 0.000 1.051 199 K CA 1.310 57.611 56.287 0.023 0.000 0.957 199 K CB -0.149 32.356 32.500 0.009 0.000 0.738 199 K HN 0.629 nan 8.250 nan 0.000 0.447 200 E N -0.139 120.077 120.200 0.027 0.000 2.216 200 E HA -0.084 4.266 4.350 0.000 0.000 0.192 200 E C -0.212 176.273 176.600 -0.191 0.000 0.988 200 E CA 0.445 56.804 56.400 -0.069 0.000 0.834 200 E CB 0.089 29.760 29.700 -0.049 0.000 0.772 200 E HN 0.204 nan 8.360 nan 0.000 0.479 201 W N 2.367 123.652 121.300 -0.025 0.000 2.335 201 W HA 0.265 4.925 4.660 0.000 0.000 0.307 201 W C -2.145 174.317 176.519 -0.095 0.000 1.117 201 W CA -2.337 54.963 57.345 -0.074 0.000 1.228 201 W CB 0.657 29.973 29.460 -0.239 0.000 1.240 201 W HN -0.118 nan 8.180 nan 0.000 0.468 202 P HA 0.084 nan 4.420 nan 0.000 0.275 202 P C -0.787 176.524 177.300 0.018 0.000 1.227 202 P CA -0.346 62.786 63.100 0.053 0.000 0.781 202 P CB 0.698 32.416 31.700 0.030 0.000 0.906 203 Q N 0.837 120.600 119.800 -0.062 0.000 2.332 203 Q HA 0.245 4.585 4.340 0.000 0.000 0.263 203 Q C 0.804 176.686 176.000 -0.195 0.000 0.979 203 Q CA -0.244 55.441 55.803 -0.196 0.000 0.885 203 Q CB 0.368 28.950 28.738 -0.260 0.000 1.218 203 Q HN 0.578 nan 8.270 nan 0.000 0.405 204 S N 2.015 117.564 115.700 -0.252 0.000 2.606 204 S HA 0.060 4.530 4.470 0.000 0.000 0.257 204 S C 0.830 175.290 174.600 -0.234 0.000 1.327 204 S CA -0.384 57.696 58.200 -0.199 0.000 0.984 204 S CB 0.842 63.922 63.200 -0.200 0.000 0.941 204 S HN 0.632 nan 8.310 nan 0.000 0.576 205 K N 1.228 121.531 120.400 -0.162 0.000 2.000 205 K HA -0.173 4.147 4.320 0.000 0.000 0.218 205 K C 1.666 178.104 176.600 -0.270 0.000 1.053 205 K CA 2.018 58.218 56.287 -0.145 0.000 0.946 205 K CB -0.631 31.858 32.500 -0.018 0.000 0.723 205 K HN 0.608 nan 8.250 nan 0.000 0.446 206 N N 0.810 119.346 118.700 -0.273 0.000 2.635 206 N HA -0.101 4.639 4.740 0.000 0.000 0.191 206 N C 1.344 176.550 175.510 -0.507 0.000 1.155 206 N CA 0.664 53.501 53.050 -0.355 0.000 0.927 206 N CB -0.535 37.429 38.487 -0.870 0.000 0.976 206 N HN 0.278 nan 8.380 nan 0.000 0.448 207 C N 0.618 119.555 119.300 -0.604 0.000 2.432 207 C HA -0.061 4.399 4.460 0.000 0.000 0.280 207 C C 2.629 177.431 174.990 -0.314 0.000 1.353 207 C CA 0.084 58.654 59.018 -0.746 0.000 1.766 207 C CB -0.893 26.207 27.740 -1.067 0.000 1.924 207 C HN 0.534 nan 8.230 nan 0.000 0.509 208 E N 0.091 120.015 120.200 -0.460 0.000 2.118 208 E HA -0.210 4.140 4.350 0.000 0.000 0.195 208 E C 0.665 177.047 176.600 -0.364 0.000 0.992 208 E CA 1.382 57.502 56.400 -0.466 0.000 0.804 208 E CB -0.136 29.126 29.700 -0.731 0.000 0.741 208 E HN 0.840 nan 8.360 nan 0.000 0.458 209 Y N 0.091 120.375 120.300 -0.027 0.000 2.537 209 Y HA 0.396 4.946 4.550 0.000 0.000 0.303 209 Y C 0.004 175.966 175.900 0.104 0.000 1.176 209 Y CA -0.297 57.827 58.100 0.039 0.000 1.273 209 Y CB 0.435 38.926 38.460 0.052 0.000 1.110 209 Y HN -0.093 nan 8.280 nan 0.000 0.518 210 E N -0.139 120.198 120.200 0.229 0.000 2.388 210 E HA 0.158 4.508 4.350 0.000 0.000 0.280 210 E C -1.762 175.044 176.600 0.344 0.000 1.019 210 E CA -0.883 55.692 56.400 0.291 0.000 0.806 210 E CB 1.524 31.423 29.700 0.332 0.000 1.246 210 E HN 0.009 nan 8.360 nan 0.000 0.443 211 D N 3.253 123.762 120.400 0.182 0.000 2.308 211 D HA 0.239 4.879 4.640 0.000 0.000 0.251 211 D C -2.333 173.811 176.300 -0.261 0.000 1.127 211 D CA -1.288 52.719 54.000 0.011 0.000 0.876 211 D CB 0.824 41.611 40.800 -0.023 0.000 1.176 211 D HN 0.031 nan 8.370 nan 0.000 0.446 212 P HA 0.223 nan 4.420 nan 0.000 0.275 212 P C -2.479 174.465 177.300 -0.593 0.000 1.227 212 P CA -1.350 61.025 63.100 -1.207 0.000 0.781 212 P CB -0.138 30.824 31.700 -1.230 0.000 0.906 213 P HA 0.182 nan 4.420 nan 0.000 0.275 213 P C -0.755 176.427 177.300 -0.198 0.000 1.228 213 P CA -0.168 62.790 63.100 -0.237 0.000 0.786 213 P CB 0.487 32.106 31.700 -0.135 0.000 0.927 214 N N 1.108 119.729 118.700 -0.132 0.000 2.444 214 N HA 0.049 4.789 4.740 0.000 0.000 0.271 214 N C 1.105 176.573 175.510 -0.070 0.000 1.069 214 N CA -0.310 52.678 53.050 -0.104 0.000 0.965 214 N CB 0.738 39.175 38.487 -0.083 0.000 1.092 214 N HN 0.439 nan 8.380 nan 0.000 0.476 215 E N 2.055 122.216 120.200 -0.065 0.000 2.118 215 E HA -0.092 4.258 4.350 0.000 0.000 0.195 215 E C 0.776 177.363 176.600 -0.021 0.000 0.992 215 E CA 0.860 57.236 56.400 -0.041 0.000 0.804 215 E CB -0.161 29.514 29.700 -0.042 0.000 0.741 215 E HN 0.705 nan 8.360 nan 0.000 0.458 216 G N 0.871 109.656 108.800 -0.024 0.000 2.916 216 G HA2 0.111 4.071 3.960 0.000 0.000 0.280 216 G HA3 0.111 4.071 3.960 0.000 0.000 0.280 216 G C -0.785 174.108 174.900 -0.011 0.000 0.758 216 G CA -0.014 45.077 45.100 -0.014 0.000 1.993 216 G HN 0.106 nan 8.290 nan 0.000 0.564 217 D N 1.592 121.993 120.400 0.003 0.000 2.878 217 D HA 0.194 4.834 4.640 0.000 0.000 0.211 217 D C -2.353 173.972 176.300 0.042 0.000 1.271 217 D CA -0.648 53.356 54.000 0.007 0.000 0.845 217 D CB 2.729 43.522 40.800 -0.012 0.000 1.679 217 D HN 0.187 nan 8.370 nan 0.000 0.536 218 P HA 0.159 nan 4.420 nan 0.000 0.269 218 P C -0.165 177.210 177.300 0.125 0.000 1.209 218 P CA -0.355 62.804 63.100 0.099 0.000 0.776 218 P CB 0.326 32.074 31.700 0.080 0.000 0.876 219 F N 2.401 122.394 119.950 0.072 0.000 2.602 219 F HA 0.002 4.529 4.527 0.000 0.000 0.385 219 F C 0.641 176.480 175.800 0.065 0.000 1.063 219 F CA -0.289 57.759 58.000 0.081 0.000 1.233 219 F CB -0.033 39.037 39.000 0.117 0.000 1.067 219 F HN 0.237 nan 8.300 nan 0.000 0.564 220 D N 6.447 126.376 120.400 -0.786 0.000 2.383 220 D HA -0.050 4.590 4.640 0.000 0.000 0.245 220 D C 0.459 176.097 176.300 -1.103 0.000 1.263 220 D CA -0.080 53.446 54.000 -0.789 0.000 0.936 220 D CB -0.045 40.470 40.800 -0.475 0.000 1.053 220 D HN 0.607 nan 8.370 nan 0.000 0.507 221 Y N 2.280 122.219 120.300 -0.601 0.000 2.544 221 Y HA 0.238 4.788 4.550 0.000 0.000 0.286 221 Y C 1.681 177.513 175.900 -0.115 0.000 1.141 221 Y CA 0.176 58.095 58.100 -0.301 0.000 1.299 221 Y CB -0.052 38.426 38.460 0.030 0.000 1.030 221 Y HN 0.112 nan 8.280 nan 0.000 0.543 222 K N 1.184 121.467 120.400 -0.195 0.000 2.166 222 K HA 0.307 4.627 4.320 0.000 0.000 0.201 222 K C 1.160 177.723 176.600 -0.061 0.000 1.052 222 K CA 0.437 56.690 56.287 -0.056 0.000 0.969 222 K CB -0.106 32.333 32.500 -0.101 0.000 0.761 222 K HN 0.261 nan 8.250 nan 0.000 0.459 223 A N 2.172 124.910 122.820 -0.138 0.000 2.624 223 A HA -0.117 4.203 4.320 0.000 0.000 0.231 223 A C -0.177 177.397 177.584 -0.016 0.000 1.034 223 A CA 0.899 52.880 52.037 -0.093 0.000 0.754 223 A CB 0.084 19.003 19.000 -0.134 0.000 0.953 223 A HN 0.281 nan 8.150 nan 0.000 0.509 224 Q N -0.312 119.475 119.800 -0.022 0.000 2.495 224 Q HA 0.577 4.917 4.340 0.000 0.000 0.287 224 Q C -0.444 175.506 176.000 -0.084 0.000 1.078 224 Q CA -0.698 55.105 55.803 -0.000 0.000 0.793 224 Q CB 2.285 31.035 28.738 0.020 0.000 1.459 224 Q HN 1.056 nan 8.270 nan 0.000 0.422 225 A N 1.870 124.612 122.820 -0.130 0.000 2.489 225 A HA 0.094 4.415 4.320 0.000 0.000 0.289 225 A C -0.007 177.395 177.584 -0.303 0.000 1.216 225 A CA 0.479 52.312 52.037 -0.341 0.000 0.883 225 A CB -0.443 18.213 19.000 -0.574 0.000 1.110 225 A HN 0.724 nan 8.150 nan 0.000 0.523 226 D N 0.849 120.965 120.400 -0.473 0.000 2.510 226 D HA 0.069 4.709 4.640 0.000 0.000 0.234 226 D C -0.090 175.829 176.300 -0.636 0.000 1.178 226 D CA 0.399 54.175 54.000 -0.372 0.000 0.816 226 D CB 0.063 40.773 40.800 -0.150 0.000 1.143 226 D HN 0.241 nan 8.370 nan 0.000 0.526 227 T N 0.625 114.602 114.554 -0.961 0.000 2.812 227 T HA 0.579 4.929 4.350 0.000 0.000 0.282 227 T C -1.089 172.931 174.700 -1.133 0.000 0.990 227 T CA -0.420 61.201 62.100 -0.799 0.000 0.960 227 T CB 0.973 69.580 68.868 -0.435 0.000 0.948 227 T HN -0.061 nan 8.240 nan 0.000 0.438 228 F N 1.792 121.436 119.950 -0.510 0.000 2.539 228 F HA 0.450 4.977 4.527 0.000 0.000 0.318 228 F C -0.734 174.620 175.800 -0.743 0.000 1.135 228 F CA -1.258 56.402 58.000 -0.566 0.000 0.915 228 F CB 1.430 40.114 39.000 -0.527 0.000 1.176 228 F HN 0.511 nan 8.300 nan 0.000 0.440 229 Y N 4.086 124.286 120.300 -0.167 0.000 2.594 229 Y HA 0.495 5.045 4.550 0.000 0.000 0.342 229 Y C 0.189 175.912 175.900 -0.295 0.000 1.010 229 Y CA -0.532 57.439 58.100 -0.215 0.000 1.270 229 Y CB 0.477 38.856 38.460 -0.135 0.000 1.125 229 Y HN 0.408 nan 8.280 nan 0.000 0.513 230 M N 2.638 121.988 119.600 -0.416 0.000 2.654 230 M HA 0.401 4.881 4.480 0.000 0.000 0.310 230 M C -0.606 175.428 176.300 -0.442 0.000 1.211 230 M CA -0.803 54.200 55.300 -0.496 0.000 0.947 230 M CB 2.119 34.186 32.600 -0.888 0.000 1.647 230 M HN 0.539 nan 8.290 nan 0.000 0.481 231 N N 1.167 119.750 118.700 -0.195 0.000 2.542 231 N HA 0.318 5.058 4.740 0.000 0.000 0.288 231 N C -2.356 173.195 175.510 0.068 0.000 1.115 231 N CA -0.229 52.797 53.050 -0.040 0.000 0.924 231 N CB 1.623 40.114 38.487 0.006 0.000 1.526 231 N HN 0.405 nan 8.380 nan 0.000 0.515 232 V N 2.678 122.694 119.914 0.170 0.000 2.407 232 V HA 0.383 4.503 4.120 0.000 0.000 0.278 232 V C 0.374 176.541 176.094 0.122 0.000 1.037 232 V CA -0.613 61.790 62.300 0.171 0.000 0.900 232 V CB 1.252 33.224 31.823 0.248 0.000 0.983 232 V HN 0.647 nan 8.190 nan 0.000 0.459 233 E N 3.202 123.457 120.200 0.091 0.000 2.129 233 E HA 0.426 4.776 4.350 0.000 0.000 0.268 233 E C -0.563 176.073 176.600 0.060 0.000 0.900 233 E CA -0.257 56.185 56.400 0.069 0.000 0.755 233 E CB 1.416 31.150 29.700 0.056 0.000 1.117 233 E HN 0.677 nan 8.360 nan 0.000 0.410 234 S N 3.207 118.939 115.700 0.054 0.000 2.537 234 S HA 0.121 4.591 4.470 0.000 0.000 0.275 234 S C 0.588 175.210 174.600 0.037 0.000 1.272 234 S CA -0.660 57.568 58.200 0.046 0.000 1.050 234 S CB 1.627 64.852 63.200 0.042 0.000 0.961 234 S HN 0.500 nan 8.310 nan 0.000 0.496 235 V N 4.823 124.758 119.914 0.035 0.000 3.573 235 V HA 0.275 4.395 4.120 0.000 0.000 0.270 235 V C 1.668 177.775 176.094 0.023 0.000 1.221 235 V CA 1.537 63.853 62.300 0.027 0.000 1.163 235 V CB -0.644 31.195 31.823 0.027 0.000 0.847 235 V HN 1.296 nan 8.190 nan 0.000 0.468 236 G N 0.053 108.868 108.800 0.025 0.000 2.284 236 G HA2 -0.328 3.632 3.960 0.000 0.000 0.216 236 G HA3 -0.328 3.632 3.960 0.000 0.000 0.216 236 G C 1.200 176.116 174.900 0.025 0.000 1.009 236 G CA 0.953 46.066 45.100 0.021 0.000 0.625 236 G HN 0.908 nan 8.290 nan 0.000 0.501 237 S N -0.128 115.590 115.700 0.031 0.000 2.453 237 S HA 0.441 4.911 4.470 0.000 0.000 0.231 237 S C 0.912 175.535 174.600 0.038 0.000 1.005 237 S CA 1.130 59.353 58.200 0.037 0.000 0.949 237 S CB 0.078 63.305 63.200 0.045 0.000 0.774 237 S HN 0.753 nan 8.310 nan 0.000 0.510 238 I N 1.193 121.784 120.570 0.035 0.000 2.769 238 I HA 0.441 4.611 4.170 0.000 0.000 0.298 238 I C -2.914 173.217 176.117 0.024 0.000 1.128 238 I CA -3.046 58.271 61.300 0.028 0.000 1.031 238 I CB 2.421 40.439 38.000 0.030 0.000 1.235 238 I HN -0.158 nan 8.210 nan 0.000 0.423 239 P HA 0.006 nan 4.420 nan 0.000 0.265 239 P C 1.034 178.344 177.300 0.016 0.000 1.193 239 P CA -0.200 62.908 63.100 0.014 0.000 0.765 239 P CB 0.523 32.226 31.700 0.006 0.000 0.823 240 V N 3.467 123.394 119.914 0.021 0.000 2.233 240 V HA -0.372 3.748 4.120 0.000 0.000 0.252 240 V C 2.023 178.125 176.094 0.013 0.000 1.063 240 V CA 2.481 64.799 62.300 0.029 0.000 1.032 240 V CB -1.657 30.190 31.823 0.039 0.000 0.645 240 V HN 0.632 nan 8.190 nan 0.000 0.446 241 D N -0.584 119.814 120.400 -0.003 0.000 2.254 241 D HA -0.300 4.340 4.640 0.000 0.000 0.201 241 D C 1.960 178.241 176.300 -0.032 0.000 0.998 241 D CA 1.805 55.786 54.000 -0.031 0.000 0.885 241 D CB -0.280 40.502 40.800 -0.030 0.000 0.915 241 D HN 0.494 nan 8.370 nan 0.000 0.460 242 Q N 0.661 120.454 119.800 -0.012 0.000 2.033 242 Q HA -0.011 4.329 4.340 0.000 0.000 0.196 242 Q C 2.912 178.911 176.000 -0.000 0.000 0.970 242 Q CA 0.478 56.276 55.803 -0.008 0.000 0.828 242 Q CB -0.799 27.939 28.738 0.000 0.000 0.895 242 Q HN 0.287 nan 8.270 nan 0.000 0.440 243 V N 0.679 120.602 119.914 0.015 0.000 2.252 243 V HA -0.315 3.805 4.120 0.000 0.000 0.255 243 V C 2.474 178.583 176.094 0.025 0.000 1.071 243 V CA 2.067 64.385 62.300 0.030 0.000 1.050 243 V CB -1.036 30.816 31.823 0.048 0.000 0.654 243 V HN 0.098 nan 8.190 nan 0.000 0.448 244 V N -0.997 118.921 119.914 0.006 0.000 2.244 244 V HA -0.221 3.899 4.120 0.000 0.000 0.244 244 V C 2.356 178.426 176.094 -0.040 0.000 1.042 244 V CA 1.958 64.243 62.300 -0.025 0.000 1.006 244 V CB -0.396 31.347 31.823 -0.133 0.000 0.641 244 V HN 0.371 nan 8.190 nan 0.000 0.446 245 V N 0.052 119.934 119.914 -0.054 0.000 2.220 245 V HA -0.374 3.747 4.120 0.000 0.000 0.250 245 V C 2.630 178.711 176.094 -0.022 0.000 1.056 245 V CA 2.650 64.923 62.300 -0.045 0.000 1.016 245 V CB -0.702 31.095 31.823 -0.042 0.000 0.639 245 V HN 0.500 nan 8.190 nan 0.000 0.446 246 R N -0.379 120.114 120.500 -0.011 0.000 2.148 246 R HA -0.076 4.264 4.340 0.000 0.000 0.227 246 R C 2.372 178.675 176.300 0.006 0.000 1.103 246 R CA 1.072 57.171 56.100 -0.001 0.000 0.983 246 R CB -0.775 29.527 30.300 0.004 0.000 0.874 246 R HN 0.646 nan 8.270 nan 0.000 0.451 247 G N 1.722 110.528 108.800 0.010 0.000 2.491 247 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 247 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 247 G C 1.391 176.298 174.900 0.012 0.000 1.180 247 G CA 0.956 46.067 45.100 0.019 0.000 0.774 247 G HN 0.174 nan 8.290 nan 0.000 0.562 248 I N 0.564 121.135 120.570 0.002 0.000 2.179 248 I HA -0.132 4.038 4.170 0.000 0.000 0.242 248 I C 2.466 178.582 176.117 -0.002 0.000 1.088 248 I CA 1.359 62.658 61.300 -0.003 0.000 1.357 248 I CB -0.244 37.747 38.000 -0.015 0.000 1.051 248 I HN 0.078 nan 8.210 nan 0.000 0.409 249 D N 0.703 121.101 120.400 -0.004 0.000 2.092 249 D HA -0.178 4.462 4.640 0.000 0.000 0.193 249 D C 2.134 178.435 176.300 0.002 0.000 0.994 249 D CA 2.123 56.121 54.000 -0.002 0.000 0.828 249 D CB -0.025 40.773 40.800 -0.003 0.000 0.963 249 D HN 0.271 nan 8.370 nan 0.000 0.450 250 T N 1.401 115.959 114.554 0.006 0.000 2.759 250 T HA -0.129 4.221 4.350 0.000 0.000 0.269 250 T C 2.125 176.828 174.700 0.006 0.000 1.042 250 T CA 0.392 62.498 62.100 0.009 0.000 1.140 250 T CB -0.243 68.634 68.868 0.014 0.000 0.864 250 T HN 0.169 nan 8.240 nan 0.000 0.455 251 L N 0.547 121.773 121.223 0.004 0.000 2.046 251 L HA -0.181 4.159 4.340 0.000 0.000 0.208 251 L C 2.909 179.779 176.870 -0.000 0.000 1.077 251 L CA 1.601 56.441 54.840 0.001 0.000 0.747 251 L CB -0.447 41.613 42.059 0.001 0.000 0.896 251 L HN 0.397 nan 8.230 nan 0.000 0.432 252 Q N -0.269 119.531 119.800 0.000 0.000 2.002 252 Q HA -0.279 4.061 4.340 0.000 0.000 0.204 252 Q C 2.180 178.180 176.000 0.000 0.000 0.988 252 Q CA 1.767 57.570 55.803 -0.000 0.000 0.843 252 Q CB -0.121 28.616 28.738 -0.001 0.000 0.908 252 Q HN 0.400 nan 8.270 nan 0.000 0.420 253 K N 0.449 120.850 120.400 0.002 0.000 2.173 253 K HA -0.191 4.129 4.320 0.000 0.000 0.207 253 K C 2.087 178.688 176.600 0.000 0.000 1.046 253 K CA 1.070 57.358 56.287 0.003 0.000 0.929 253 K CB 0.005 32.510 32.500 0.007 0.000 0.720 253 K HN 0.046 nan 8.250 nan 0.000 0.453 254 K N 0.402 120.801 120.400 -0.001 0.000 2.062 254 K HA -0.060 4.260 4.320 0.000 0.000 0.205 254 K C 2.110 178.707 176.600 -0.006 0.000 1.051 254 K CA 0.920 57.204 56.287 -0.005 0.000 0.941 254 K CB -0.098 32.398 32.500 -0.006 0.000 0.719 254 K HN -0.008 nan 8.250 nan 0.000 0.440 255 V N 1.322 121.234 119.914 -0.004 0.000 2.379 255 V HA -0.159 3.961 4.120 0.000 0.000 0.245 255 V C 2.416 178.508 176.094 -0.003 0.000 1.044 255 V CA 1.703 64.001 62.300 -0.004 0.000 1.036 255 V CB -0.575 31.246 31.823 -0.003 0.000 0.664 255 V HN 0.257 nan 8.190 nan 0.000 0.453 256 A N 0.199 123.018 122.820 -0.002 0.000 1.940 256 A HA -0.251 4.069 4.320 0.000 0.000 0.219 256 A C 2.564 180.147 177.584 -0.002 0.000 1.176 256 A CA 2.277 54.314 52.037 -0.001 0.000 0.631 256 A CB -0.803 18.197 19.000 -0.000 0.000 0.814 256 A HN 0.591 nan 8.150 nan 0.000 0.446 257 S N -0.915 114.783 115.700 -0.003 0.000 2.442 257 S HA -0.106 4.364 4.470 0.000 0.000 0.236 257 S C 1.722 176.319 174.600 -0.006 0.000 1.007 257 S CA 1.373 59.570 58.200 -0.005 0.000 0.965 257 S CB -0.477 62.719 63.200 -0.007 0.000 0.773 257 S HN 0.319 nan 8.310 nan 0.000 0.504 258 I N 1.274 121.841 120.570 -0.006 0.000 2.406 258 I HA 0.083 4.253 4.170 0.000 0.000 0.249 258 I C 2.183 178.298 176.117 -0.004 0.000 1.122 258 I CA 0.799 62.096 61.300 -0.006 0.000 1.431 258 I CB -0.292 37.704 38.000 -0.006 0.000 1.087 258 I HN 0.327 nan 8.210 nan 0.000 0.424 259 L N -0.621 120.600 121.223 -0.003 0.000 2.083 259 L HA -0.196 4.144 4.340 0.000 0.000 0.209 259 L C 2.385 179.254 176.870 -0.001 0.000 1.083 259 L CA 0.995 55.834 54.840 -0.002 0.000 0.752 259 L CB -0.576 41.483 42.059 -0.001 0.000 0.899 259 L HN 0.301 nan 8.230 nan 0.000 0.433 260 L N -0.352 120.870 121.223 -0.002 0.000 2.291 260 L HA -0.041 4.299 4.340 0.000 0.000 0.214 260 L C 2.405 179.274 176.870 -0.002 0.000 1.120 260 L CA 1.641 56.480 54.840 -0.001 0.000 0.799 260 L CB -0.400 41.659 42.059 -0.001 0.000 0.925 260 L HN 0.084 nan 8.230 nan 0.000 0.446 261 A N -0.414 122.404 122.820 -0.003 0.000 1.903 261 A HA 0.016 4.336 4.320 0.000 0.000 0.213 261 A C 2.168 179.750 177.584 -0.003 0.000 1.185 261 A CA 1.318 53.352 52.037 -0.004 0.000 0.628 261 A CB -0.656 18.340 19.000 -0.006 0.000 0.830 261 A HN 0.449 nan 8.150 nan 0.000 0.446 262 L N -0.856 120.365 121.223 -0.003 0.000 1.994 262 L HA -0.182 4.158 4.340 0.000 0.000 0.208 262 L C 2.798 179.667 176.870 -0.001 0.000 1.071 262 L CA 1.873 56.711 54.840 -0.002 0.000 0.745 262 L CB -1.051 41.007 42.059 -0.002 0.000 0.892 262 L HN 0.324 nan 8.230 nan 0.000 0.431 263 T N -1.026 113.527 114.554 -0.001 0.000 2.685 263 T HA -0.349 4.001 4.350 0.000 0.000 0.268 263 T C 1.845 176.545 174.700 -0.000 0.000 1.034 263 T CA 1.906 64.006 62.100 -0.000 0.000 1.149 263 T CB -0.148 68.720 68.868 0.000 0.000 0.860 263 T HN 0.294 nan 8.240 nan 0.000 0.449 264 Q N 0.171 119.971 119.800 -0.001 0.000 2.435 264 Q HA 0.134 4.474 4.340 0.000 0.000 0.207 264 Q C 1.507 177.507 176.000 -0.001 0.000 0.956 264 Q CA 0.541 56.344 55.803 -0.000 0.000 0.917 264 Q CB -0.004 28.733 28.738 -0.001 0.000 0.997 264 Q HN 0.631 nan 8.270 nan 0.000 0.497 265 M N -1.138 118.462 119.600 -0.001 0.000 2.738 265 M HA 0.279 4.759 4.480 0.000 0.000 0.295 265 M C -0.236 176.063 176.300 -0.001 0.000 1.266 265 M CA 0.108 55.407 55.300 -0.001 0.000 0.985 265 M CB 0.271 32.870 32.600 -0.002 0.000 1.365 265 M HN 0.001 nan 8.290 nan 0.000 0.492 266 D N 0.626 121.026 120.400 -0.000 0.000 2.566 266 D HA 0.027 4.667 4.640 0.000 0.000 0.253 266 D C 0.668 176.968 176.300 0.000 0.000 0.992 266 D CA 0.497 54.497 54.000 -0.000 0.000 0.940 266 D CB 0.178 40.978 40.800 0.000 0.000 1.095 266 D HN 0.461 nan 8.370 nan 0.000 0.480 267 Q N 0.000 119.800 119.800 0.000 0.000 2.315 267 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 267 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 267 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 267 Q HN 0.000 nan 8.270 nan 0.000 0.481