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 2r2t_1_A DATA FIRST_RESID 24 DATA SEQUENCE TWLSDFPQAW AETGGMGLAV RQAPLIIPLK ATSTPVSIKQ YPMSQEARLG DATA SEQUENCE IKPHIQRLLD QGILVPCQSP WNTPLLPVKK PGTNDYRPVQ DLREVNKRVE DATA SEQUENCE DIHPTVPNPY NLLSGLPPSH QWYTVLDLKD AFFCLRLHPT SQPLFAFEWR DATA SEQUENCE DPEMGISGQL TWTRLPQGFK NSPTLFDEAL HRDLADFRIQ HPDLILLQYV DATA SEQUENCE DDLLLAATSE LDCQQGTRAL LQTLGNLGYR ASAKKAQICQ KQVKYLGYLL DATA SEQUENCE KEGQR 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 24 T HA 0.000 nan 4.350 nan 0.000 0.228 24 T C 0.000 174.699 174.700 -0.002 0.000 1.109 24 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 24 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 25 W N 1.744 123.129 121.300 0.141 0.000 2.418 25 W HA 0.152 4.812 4.660 0.000 0.000 0.292 25 W C 2.155 178.939 176.519 0.442 0.000 1.213 25 W CA 0.157 57.727 57.345 0.374 0.000 1.283 25 W CB -0.217 29.514 29.460 0.452 0.000 1.119 25 W HN 0.648 nan 8.180 nan 0.000 0.542 26 L N 0.832 122.229 121.223 0.288 0.000 2.127 26 L HA -0.257 4.084 4.340 0.001 0.000 0.211 26 L C 2.540 179.537 176.870 0.213 0.000 1.089 26 L CA 2.136 56.991 54.840 0.026 0.000 0.757 26 L CB -0.538 41.380 42.059 -0.235 0.000 0.899 26 L HN 0.061 nan 8.230 nan 0.000 0.434 27 S N -2.065 113.707 115.700 0.121 0.000 2.406 27 S HA -0.102 4.368 4.470 0.001 0.000 0.224 27 S C 1.532 176.124 174.600 -0.013 0.000 1.030 27 S CA 0.695 58.926 58.200 0.051 0.000 0.958 27 S CB -0.337 62.859 63.200 -0.006 0.000 0.811 27 S HN 0.439 nan 8.310 nan 0.000 0.489 28 D N 0.560 120.885 120.400 -0.125 0.000 2.317 28 D HA 0.105 4.745 4.640 0.001 0.000 0.211 28 D C -0.548 175.342 176.300 -0.684 0.000 0.966 28 D CA 0.744 54.455 54.000 -0.482 0.000 0.876 28 D CB -0.021 40.301 40.800 -0.796 0.000 0.927 28 D HN 0.464 nan 8.370 nan 0.000 0.519 29 F N -0.554 119.544 119.950 0.247 0.000 2.564 29 F HA 0.293 4.820 4.527 0.000 0.000 0.329 29 F C -1.866 174.088 175.800 0.256 0.000 1.458 29 F CA -2.074 56.051 58.000 0.208 0.000 1.117 29 F CB 1.512 40.625 39.000 0.189 0.000 1.383 29 F HN -0.219 nan 8.300 nan 0.000 0.571 30 P HA -0.243 nan 4.420 nan 0.000 0.216 30 P C 1.787 179.225 177.300 0.231 0.000 1.153 30 P CA 1.526 64.791 63.100 0.274 0.000 0.858 30 P CB 0.266 32.057 31.700 0.152 0.000 0.789 31 Q N -0.951 118.945 119.800 0.160 0.000 2.230 31 Q HA -0.072 4.268 4.340 0.001 0.000 0.202 31 Q C 1.870 177.891 176.000 0.035 0.000 0.963 31 Q CA 1.212 57.074 55.803 0.097 0.000 0.866 31 Q CB -0.415 28.371 28.738 0.080 0.000 0.931 31 Q HN 0.120 nan 8.270 nan 0.000 0.452 32 A N -0.490 122.300 122.820 -0.050 0.000 2.119 32 A HA -0.025 4.295 4.320 0.001 0.000 0.216 32 A C -0.235 177.078 177.584 -0.451 0.000 1.152 32 A CA 0.040 51.883 52.037 -0.325 0.000 0.708 32 A CB -0.127 18.534 19.000 -0.565 0.000 0.805 32 A HN 0.359 nan 8.150 nan 0.000 0.460 33 W N -1.883 119.484 121.300 0.111 0.000 2.496 33 W HA 0.575 5.235 4.660 0.001 0.000 0.327 33 W C 1.175 177.736 176.519 0.070 0.000 1.086 33 W CA -0.363 57.034 57.345 0.086 0.000 1.222 33 W CB 1.486 31.005 29.460 0.099 0.000 1.304 33 W HN 0.089 nan 8.180 nan 0.000 0.547 34 A N 1.470 124.472 122.820 0.305 0.000 2.019 34 A HA -0.188 4.132 4.320 0.001 0.000 0.219 34 A C 1.697 179.385 177.584 0.174 0.000 1.164 34 A CA 1.620 53.769 52.037 0.187 0.000 0.644 34 A CB -0.263 18.824 19.000 0.145 0.000 0.805 34 A HN 0.732 nan 8.150 nan 0.000 0.449 35 E N -0.476 119.849 120.200 0.209 0.000 2.106 35 E HA -0.088 4.263 4.350 0.001 0.000 0.192 35 E C 1.701 178.382 176.600 0.136 0.000 0.984 35 E CA 1.764 58.247 56.400 0.139 0.000 0.806 35 E CB -0.168 29.588 29.700 0.093 0.000 0.750 35 E HN 0.754 nan 8.360 nan 0.000 0.458 36 T N -4.515 110.154 114.554 0.193 0.000 3.231 36 T HA 0.376 4.726 4.350 0.001 0.000 0.292 36 T C 1.173 175.964 174.700 0.151 0.000 1.001 36 T CA 0.044 62.239 62.100 0.160 0.000 0.920 36 T CB 0.825 69.796 68.868 0.173 0.000 1.140 36 T HN 0.113 nan 8.240 nan 0.000 0.525 37 G N 0.247 109.135 108.800 0.147 0.000 3.274 37 G HA2 0.570 4.530 3.960 0.001 0.000 0.250 37 G HA3 0.570 4.530 3.960 0.001 0.000 0.250 37 G C 0.827 175.776 174.900 0.082 0.000 1.024 37 G CA 0.040 45.206 45.100 0.111 0.000 0.840 37 G HN 1.016 nan 8.290 nan 0.000 0.522 38 G N 0.108 108.958 108.800 0.083 0.000 2.814 38 G HA2 0.057 4.017 3.960 0.001 0.000 0.677 38 G HA3 0.057 4.017 3.960 0.001 0.000 0.677 38 G C -0.016 174.925 174.900 0.068 0.000 1.429 38 G CA -0.143 44.997 45.100 0.067 0.000 0.868 38 G HN 0.846 nan 8.290 nan 0.000 0.553 39 M N 1.168 120.807 119.600 0.065 0.000 2.245 39 M HA 0.507 4.988 4.480 0.001 0.000 0.335 39 M C 1.222 177.559 176.300 0.061 0.000 1.155 39 M CA 1.050 56.396 55.300 0.076 0.000 1.055 39 M CB 0.119 32.765 32.600 0.076 0.000 1.670 39 M HN 1.631 nan 8.290 nan 0.000 0.447 40 G N 4.158 112.999 108.800 0.069 0.000 2.580 40 G HA2 0.604 4.565 3.960 0.001 0.000 0.278 40 G HA3 0.604 4.565 3.960 0.001 0.000 0.278 40 G C -1.598 173.309 174.900 0.010 0.000 1.212 40 G CA -0.768 44.350 45.100 0.029 0.000 0.939 40 G HN 0.954 nan 8.290 nan 0.000 0.513 41 L N -0.446 120.736 121.223 -0.067 0.000 2.795 41 L HA 0.521 4.861 4.340 0.001 0.000 0.260 41 L C -0.106 176.650 176.870 -0.189 0.000 0.935 41 L CA -0.848 53.949 54.840 -0.071 0.000 0.985 41 L CB 1.336 43.377 42.059 -0.031 0.000 1.433 41 L HN 0.724 nan 8.230 nan 0.000 0.447 42 A N 4.090 126.759 122.820 -0.252 0.000 2.666 42 A HA 0.364 4.684 4.320 0.001 0.000 0.301 42 A C 1.224 178.719 177.584 -0.148 0.000 1.470 42 A CA 0.215 52.032 52.037 -0.367 0.000 1.159 42 A CB -0.027 18.769 19.000 -0.340 0.000 1.116 42 A HN 1.059 nan 8.150 nan 0.000 0.548 43 V N 0.999 120.840 119.914 -0.121 0.000 2.720 43 V HA -0.178 3.942 4.120 0.001 0.000 0.256 43 V C 1.795 177.875 176.094 -0.023 0.000 1.082 43 V CA 1.656 63.924 62.300 -0.052 0.000 1.101 43 V CB -0.769 31.030 31.823 -0.039 0.000 0.693 43 V HN 0.758 nan 8.190 nan 0.000 0.479 44 R N -0.216 120.272 120.500 -0.020 0.000 2.246 44 R HA 0.228 4.568 4.340 0.001 0.000 0.199 44 R C 0.529 176.841 176.300 0.020 0.000 0.984 44 R CA 0.123 56.229 56.100 0.010 0.000 1.015 44 R CB -0.289 30.027 30.300 0.027 0.000 0.930 44 R HN 0.545 nan 8.270 nan 0.000 0.475 45 Q N 0.935 120.744 119.800 0.015 0.000 2.296 45 Q HA 0.376 4.716 4.340 0.001 0.000 0.257 45 Q C -0.390 175.633 176.000 0.038 0.000 0.942 45 Q CA -0.312 55.510 55.803 0.032 0.000 0.939 45 Q CB 1.676 30.439 28.738 0.041 0.000 1.198 45 Q HN 0.086 nan 8.270 nan 0.000 0.429 46 A N 5.275 128.123 122.820 0.046 0.000 2.498 46 A HA 0.339 4.659 4.320 0.001 0.000 0.239 46 A C -1.943 175.689 177.584 0.081 0.000 1.068 46 A CA -0.871 51.202 52.037 0.060 0.000 0.766 46 A CB -0.455 18.581 19.000 0.059 0.000 1.003 46 A HN 0.445 nan 8.150 nan 0.000 0.497 47 P HA 0.108 nan 4.420 nan 0.000 0.262 47 P C -0.680 176.713 177.300 0.155 0.000 1.182 47 P CA 0.372 63.550 63.100 0.129 0.000 0.761 47 P CB 0.248 32.029 31.700 0.136 0.000 0.795 48 L N 4.260 125.561 121.223 0.130 0.000 2.367 48 L HA 0.253 4.594 4.340 0.001 0.000 0.275 48 L C 0.601 177.541 176.870 0.116 0.000 1.129 48 L CA -0.058 54.849 54.840 0.110 0.000 0.839 48 L CB 0.084 42.206 42.059 0.105 0.000 1.133 48 L HN 0.276 nan 8.230 nan 0.000 0.453 49 I N 4.536 125.138 120.570 0.054 0.000 2.321 49 I HA 0.249 4.419 4.170 0.001 0.000 0.291 49 I C -0.263 175.871 176.117 0.028 0.000 0.998 49 I CA -0.507 60.795 61.300 0.003 0.000 1.227 49 I CB 1.647 39.582 38.000 -0.108 0.000 1.368 49 I HN 0.363 nan 8.210 nan 0.000 0.466 50 I N 8.380 128.963 120.570 0.022 0.000 2.307 50 I HA 0.319 4.489 4.170 0.001 0.000 0.287 50 I C -2.160 173.956 176.117 -0.001 0.000 1.054 50 I CA -2.302 59.019 61.300 0.034 0.000 1.218 50 I CB 0.244 38.229 38.000 -0.026 0.000 1.398 50 I HN 0.205 nan 8.210 nan 0.000 0.475 51 P HA 0.318 nan 4.420 nan 0.000 0.276 51 P C -0.230 177.089 177.300 0.032 0.000 1.230 51 P CA -0.236 62.877 63.100 0.022 0.000 0.776 51 P CB 0.850 32.568 31.700 0.030 0.000 0.888 52 L N 2.337 123.577 121.223 0.028 0.000 2.416 52 L HA 0.375 4.716 4.340 0.001 0.000 0.262 52 L C 0.980 177.888 176.870 0.063 0.000 1.093 52 L CA -0.988 53.883 54.840 0.052 0.000 0.801 52 L CB 0.597 42.706 42.059 0.084 0.000 1.191 52 L HN 0.284 nan 8.230 nan 0.000 0.459 53 K N 0.327 120.772 120.400 0.075 0.000 2.319 53 K HA 0.116 4.436 4.320 0.001 0.000 0.265 53 K C 0.977 177.612 176.600 0.059 0.000 1.000 53 K CA 0.182 56.507 56.287 0.064 0.000 0.943 53 K CB 0.814 33.355 32.500 0.067 0.000 0.950 53 K HN 0.728 nan 8.250 nan 0.000 0.485 54 A N 1.461 124.308 122.820 0.045 0.000 1.958 54 A HA -0.196 4.125 4.320 0.001 0.000 0.221 54 A C 1.915 179.522 177.584 0.038 0.000 1.178 54 A CA 2.439 54.498 52.037 0.038 0.000 0.642 54 A CB -0.842 18.175 19.000 0.029 0.000 0.816 54 A HN 0.878 nan 8.150 nan 0.000 0.453 55 T N -3.393 111.185 114.554 0.040 0.000 3.069 55 T HA 0.280 4.630 4.350 0.001 0.000 0.252 55 T C 0.648 175.372 174.700 0.040 0.000 1.053 55 T CA 0.449 62.569 62.100 0.034 0.000 0.964 55 T CB -0.226 68.658 68.868 0.026 0.000 1.005 55 T HN 0.158 nan 8.240 nan 0.000 0.532 56 S N 2.038 117.778 115.700 0.067 0.000 2.568 56 S HA 0.407 4.877 4.470 0.001 0.000 0.282 56 S C 0.141 174.777 174.600 0.059 0.000 1.338 56 S CA -0.140 58.114 58.200 0.091 0.000 1.045 56 S CB 0.711 64.018 63.200 0.177 0.000 0.873 56 S HN 0.506 nan 8.310 nan 0.000 0.516 57 T N 3.506 118.049 114.554 -0.018 0.000 2.906 57 T HA 0.482 4.832 4.350 0.001 0.000 0.295 57 T C -2.695 171.725 174.700 -0.467 0.000 1.061 57 T CA -1.263 60.747 62.100 -0.149 0.000 1.000 57 T CB 1.631 70.421 68.868 -0.130 0.000 1.103 57 T HN 0.228 nan 8.240 nan 0.000 0.486 58 P HA 0.212 nan 4.420 nan 0.000 0.266 58 P C -1.179 175.521 177.300 -1.000 0.000 1.195 58 P CA -0.284 61.730 63.100 -1.809 0.000 0.768 58 P CB 0.479 31.305 31.700 -1.457 0.000 0.838 59 V N 2.800 122.187 119.914 -0.878 0.000 2.495 59 V HA 0.524 4.644 4.120 0.001 0.000 0.298 59 V C -0.577 175.439 176.094 -0.130 0.000 1.031 59 V CA -0.273 61.857 62.300 -0.283 0.000 0.871 59 V CB 1.717 33.505 31.823 -0.059 0.000 0.988 59 V HN 0.498 nan 8.190 nan 0.000 0.432 60 S N 7.577 123.223 115.700 -0.091 0.000 2.667 60 S HA 0.599 5.069 4.470 0.001 0.000 0.304 60 S C -0.721 173.879 174.600 -0.000 0.000 1.135 60 S CA -0.604 57.581 58.200 -0.025 0.000 1.125 60 S CB 0.218 63.387 63.200 -0.052 0.000 0.996 60 S HN 0.636 nan 8.310 nan 0.000 0.474 61 I N 4.733 125.317 120.570 0.024 0.000 2.321 61 I HA 0.357 4.527 4.170 0.001 0.000 0.291 61 I C 0.493 176.590 176.117 -0.034 0.000 0.998 61 I CA -0.966 60.338 61.300 0.006 0.000 1.227 61 I CB 1.008 39.014 38.000 0.011 0.000 1.368 61 I HN 0.317 nan 8.210 nan 0.000 0.466 62 K N 4.444 124.828 120.400 -0.027 0.000 2.436 62 K HA -0.004 4.316 4.320 0.001 0.000 0.275 62 K C -0.056 176.464 176.600 -0.134 0.000 0.999 62 K CA -0.021 56.245 56.287 -0.035 0.000 0.980 62 K CB 0.556 33.062 32.500 0.011 0.000 0.919 62 K HN 0.452 nan 8.250 nan 0.000 0.484 63 Q N 3.042 122.787 119.800 -0.090 0.000 2.289 63 Q HA -0.000 4.340 4.340 0.001 0.000 0.273 63 Q C -1.165 174.803 176.000 -0.053 0.000 1.029 63 Q CA 0.425 56.154 55.803 -0.124 0.000 0.896 63 Q CB 0.131 28.872 28.738 0.005 0.000 1.182 63 Q HN 0.214 nan 8.270 nan 0.000 0.385 64 Y N 4.961 125.304 120.300 0.072 0.000 2.425 64 Y HA 0.246 4.796 4.550 0.001 0.000 0.331 64 Y C -1.670 174.252 175.900 0.037 0.000 1.157 64 Y CA -2.470 55.660 58.100 0.051 0.000 1.372 64 Y CB -0.389 38.104 38.460 0.055 0.000 1.253 64 Y HN 0.631 nan 8.280 nan 0.000 0.536 65 P HA -0.025 nan 4.420 nan 0.000 0.261 65 P C -0.395 176.951 177.300 0.078 0.000 1.173 65 P CA 0.314 63.464 63.100 0.084 0.000 0.760 65 P CB 0.390 32.126 31.700 0.059 0.000 0.783 66 M N 2.659 122.278 119.600 0.033 0.000 2.436 66 M HA 0.329 4.809 4.480 0.001 0.000 0.331 66 M C 0.117 176.400 176.300 -0.029 0.000 1.135 66 M CA -0.592 54.717 55.300 0.014 0.000 0.987 66 M CB 1.489 34.098 32.600 0.014 0.000 1.687 66 M HN 0.393 nan 8.290 nan 0.000 0.445 67 S N 2.395 118.068 115.700 -0.044 0.000 2.589 67 S HA 0.043 4.514 4.470 0.001 0.000 0.265 67 S C 0.659 175.212 174.600 -0.078 0.000 1.342 67 S CA -0.285 57.882 58.200 -0.055 0.000 1.005 67 S CB 1.147 64.313 63.200 -0.057 0.000 0.909 67 S HN 0.944 nan 8.310 nan 0.000 0.555 68 Q N 0.363 120.127 119.800 -0.059 0.000 2.124 68 Q HA -0.196 4.144 4.340 0.001 0.000 0.202 68 Q C 2.032 177.994 176.000 -0.063 0.000 0.977 68 Q CA 1.737 57.507 55.803 -0.054 0.000 0.850 68 Q CB -0.242 28.476 28.738 -0.033 0.000 0.901 68 Q HN 0.949 nan 8.270 nan 0.000 0.429 69 E N -0.234 119.920 120.200 -0.076 0.000 2.038 69 E HA -0.246 4.105 4.350 0.001 0.000 0.195 69 E C 1.831 178.280 176.600 -0.252 0.000 1.000 69 E CA 1.268 57.614 56.400 -0.089 0.000 0.803 69 E CB -0.213 29.462 29.700 -0.041 0.000 0.750 69 E HN 0.475 nan 8.360 nan 0.000 0.448 70 A N 1.268 123.799 122.820 -0.482 0.000 1.902 70 A HA -0.209 4.111 4.320 0.001 0.000 0.217 70 A C 2.204 179.658 177.584 -0.218 0.000 1.181 70 A CA 1.720 53.300 52.037 -0.761 0.000 0.623 70 A CB -0.606 18.029 19.000 -0.609 0.000 0.818 70 A HN 0.267 nan 8.150 nan 0.000 0.443 71 R N -0.902 119.547 120.500 -0.084 0.000 2.073 71 R HA -0.122 4.219 4.340 0.001 0.000 0.234 71 R C 1.794 178.184 176.300 0.149 0.000 1.134 71 R CA 1.620 57.758 56.100 0.064 0.000 0.952 71 R CB -0.420 29.850 30.300 -0.051 0.000 0.850 71 R HN 0.370 nan 8.270 nan 0.000 0.433 72 L N 0.014 121.276 121.223 0.065 0.000 2.083 72 L HA -0.013 4.327 4.340 0.001 0.000 0.209 72 L C 2.411 179.354 176.870 0.121 0.000 1.083 72 L CA 2.136 57.031 54.840 0.091 0.000 0.752 72 L CB -1.067 41.024 42.059 0.052 0.000 0.899 72 L HN 0.428 nan 8.230 nan 0.000 0.433 73 G N -0.921 107.953 108.800 0.124 0.000 2.408 73 G HA2 -0.168 3.792 3.960 0.001 0.000 0.217 73 G HA3 -0.168 3.792 3.960 0.001 0.000 0.217 73 G C 1.677 176.742 174.900 0.276 0.000 1.150 73 G CA 0.634 45.864 45.100 0.216 0.000 0.776 73 G HN 0.376 nan 8.290 nan 0.000 0.542 74 I N 0.091 120.831 120.570 0.284 0.000 2.584 74 I HA -0.021 4.149 4.170 0.001 0.000 0.255 74 I C 2.583 178.840 176.117 0.232 0.000 1.145 74 I CA 0.659 62.163 61.300 0.340 0.000 1.462 74 I CB -0.123 38.069 38.000 0.320 0.000 1.102 74 I HN 0.127 nan 8.210 nan 0.000 0.433 75 K N 1.709 122.274 120.400 0.275 0.000 2.052 75 K HA -0.226 4.095 4.320 0.001 0.000 0.215 75 K C -0.604 176.008 176.600 0.020 0.000 1.053 75 K CA 2.212 58.632 56.287 0.220 0.000 0.934 75 K CB -1.022 31.665 32.500 0.311 0.000 0.717 75 K HN 0.161 nan 8.250 nan 0.000 0.450 76 P HA -0.126 nan 4.420 nan 0.000 0.218 76 P C 0.409 177.601 177.300 -0.179 0.000 1.148 76 P CA 1.507 64.524 63.100 -0.140 0.000 0.822 76 P CB -0.044 31.523 31.700 -0.222 0.000 0.784 77 H N -1.441 117.623 119.070 -0.011 0.000 2.333 77 H HA -0.043 4.513 4.556 0.001 0.000 0.302 77 H C 1.881 177.155 175.328 -0.090 0.000 1.075 77 H CA 0.764 56.802 56.048 -0.016 0.000 1.348 77 H CB -0.508 29.265 29.762 0.018 0.000 1.393 77 H HN -0.006 nan 8.280 nan 0.000 0.509 78 I N 0.829 121.338 120.570 -0.103 0.000 2.226 78 I HA -0.237 3.934 4.170 0.001 0.000 0.245 78 I C 2.377 178.353 176.117 -0.234 0.000 1.100 78 I CA 1.298 62.409 61.300 -0.316 0.000 1.374 78 I CB -0.930 36.566 38.000 -0.840 0.000 1.057 78 I HN 0.315 nan 8.210 nan 0.000 0.413 79 Q N 1.243 120.947 119.800 -0.159 0.000 2.084 79 Q HA -0.210 4.130 4.340 0.001 0.000 0.202 79 Q C 2.405 178.362 176.000 -0.071 0.000 0.978 79 Q CA 1.756 57.502 55.803 -0.095 0.000 0.844 79 Q CB -0.345 28.367 28.738 -0.044 0.000 0.898 79 Q HN 0.341 nan 8.270 nan 0.000 0.426 80 R N -0.615 119.855 120.500 -0.049 0.000 2.081 80 R HA -0.111 4.229 4.340 0.001 0.000 0.235 80 R C 2.187 178.468 176.300 -0.031 0.000 1.131 80 R CA 1.539 57.627 56.100 -0.020 0.000 0.960 80 R CB -0.323 29.988 30.300 0.018 0.000 0.856 80 R HN 0.368 nan 8.270 nan 0.000 0.436 81 L N 0.481 121.674 121.223 -0.051 0.000 2.141 81 L HA -0.167 4.173 4.340 0.001 0.000 0.209 81 L C 2.369 179.155 176.870 -0.141 0.000 1.094 81 L CA 0.939 55.719 54.840 -0.099 0.000 0.763 81 L CB -0.278 41.703 42.059 -0.131 0.000 0.908 81 L HN 0.266 nan 8.230 nan 0.000 0.437 82 L N -0.618 120.518 121.223 -0.146 0.000 2.056 82 L HA -0.187 4.154 4.340 0.001 0.000 0.207 82 L C 2.163 178.979 176.870 -0.090 0.000 1.078 82 L CA 0.954 55.710 54.840 -0.139 0.000 0.749 82 L CB -0.489 41.488 42.059 -0.137 0.000 0.901 82 L HN 0.250 nan 8.230 nan 0.000 0.433 83 D N -0.257 120.103 120.400 -0.067 0.000 2.178 83 D HA -0.187 4.453 4.640 0.001 0.000 0.202 83 D C 2.067 178.344 176.300 -0.038 0.000 0.974 83 D CA 1.089 55.063 54.000 -0.043 0.000 0.841 83 D CB -0.069 40.715 40.800 -0.028 0.000 0.953 83 D HN 0.411 nan 8.370 nan 0.000 0.478 84 Q N -0.646 119.127 119.800 -0.044 0.000 2.444 84 Q HA 0.185 4.525 4.340 0.001 0.000 0.206 84 Q C 1.164 177.133 176.000 -0.051 0.000 0.948 84 Q CA 0.493 56.274 55.803 -0.036 0.000 0.946 84 Q CB 0.531 29.253 28.738 -0.026 0.000 1.027 84 Q HN 0.302 nan 8.270 nan 0.000 0.513 85 G N 0.849 109.607 108.800 -0.070 0.000 2.162 85 G HA2 -0.298 3.663 3.960 0.001 0.000 0.260 85 G HA3 -0.298 3.663 3.960 0.001 0.000 0.260 85 G C 0.712 175.557 174.900 -0.093 0.000 0.976 85 G CA 0.485 45.541 45.100 -0.074 0.000 0.655 85 G HN 0.425 nan 8.290 nan 0.000 0.533 86 I N -0.404 120.089 120.570 -0.129 0.000 2.617 86 I HA 0.205 4.375 4.170 0.001 0.000 0.256 86 I C 1.308 177.308 176.117 -0.196 0.000 1.167 86 I CA 0.813 62.013 61.300 -0.167 0.000 1.469 86 I CB -0.015 37.802 38.000 -0.305 0.000 1.098 86 I HN 0.118 nan 8.210 nan 0.000 0.436 87 L N 1.318 122.379 121.223 -0.270 0.000 2.346 87 L HA 0.548 4.889 4.340 0.001 0.000 0.274 87 L C -0.748 175.969 176.870 -0.256 0.000 1.007 87 L CA -0.760 53.849 54.840 -0.385 0.000 0.818 87 L CB 2.210 43.973 42.059 -0.493 0.000 1.284 87 L HN -0.167 nan 8.230 nan 0.000 0.424 88 V N 0.727 120.493 119.914 -0.246 0.000 3.049 88 V HA 0.660 4.781 4.120 0.001 0.000 0.309 88 V C -2.806 173.176 176.094 -0.185 0.000 1.148 88 V CA -2.472 59.725 62.300 -0.172 0.000 0.990 88 V CB 1.812 33.566 31.823 -0.115 0.000 1.039 88 V HN 0.471 nan 8.190 nan 0.000 0.430 89 P HA 0.554 nan 4.420 nan 0.000 0.272 89 P C -0.465 176.770 177.300 -0.108 0.000 1.230 89 P CA -0.004 63.019 63.100 -0.128 0.000 0.788 89 P CB 0.552 32.202 31.700 -0.083 0.000 0.949 90 C N -0.020 119.219 119.300 -0.102 0.000 3.259 90 C HA 0.611 5.071 4.460 0.001 0.000 0.344 90 C C -1.801 173.159 174.990 -0.050 0.000 1.401 90 C CA -0.566 58.412 59.018 -0.067 0.000 1.219 90 C CB 1.003 28.705 27.740 -0.063 0.000 1.521 90 C HN 0.571 nan 8.230 nan 0.000 0.455 91 Q N 1.412 121.199 119.800 -0.021 0.000 2.303 91 Q HA 0.657 4.998 4.340 0.001 0.000 0.267 91 Q C -1.017 174.995 176.000 0.020 0.000 1.011 91 Q CA 0.248 56.047 55.803 -0.007 0.000 0.740 91 Q CB 1.822 30.555 28.738 -0.008 0.000 1.250 91 Q HN 1.029 nan 8.270 nan 0.000 0.458 92 S N 2.923 118.646 115.700 0.039 0.000 2.549 92 S HA 0.607 5.078 4.470 0.001 0.000 0.280 92 S C -2.234 172.418 174.600 0.087 0.000 1.109 92 S CA -1.419 56.838 58.200 0.096 0.000 0.905 92 S CB 1.398 64.686 63.200 0.147 0.000 1.081 92 S HN 0.574 nan 8.310 nan 0.000 0.477 93 P HA 0.140 nan 4.420 nan 0.000 0.241 93 P C -0.500 176.718 177.300 -0.138 0.000 1.191 93 P CA 0.268 63.328 63.100 -0.067 0.000 0.771 93 P CB 0.013 31.627 31.700 -0.143 0.000 0.929 94 W N 1.094 122.382 121.300 -0.021 0.000 2.449 94 W HA 0.520 5.180 4.660 0.000 0.000 0.331 94 W C 0.242 176.766 176.519 0.008 0.000 1.119 94 W CA -0.092 57.242 57.345 -0.019 0.000 1.240 94 W CB 0.713 30.143 29.460 -0.050 0.000 1.251 94 W HN -0.158 nan 8.180 nan 0.000 0.576 95 N N 0.479 119.336 118.700 0.262 0.000 2.521 95 N HA 0.434 5.174 4.740 0.001 0.000 0.269 95 N C -1.465 174.154 175.510 0.182 0.000 1.079 95 N CA -0.405 52.764 53.050 0.198 0.000 0.980 95 N CB 1.225 39.778 38.487 0.111 0.000 1.667 95 N HN 0.325 nan 8.380 nan 0.000 0.498 96 T N 0.291 114.974 114.554 0.214 0.000 2.907 96 T HA 0.682 5.033 4.350 0.001 0.000 0.292 96 T C -2.995 171.777 174.700 0.119 0.000 1.043 96 T CA -1.821 60.375 62.100 0.160 0.000 1.003 96 T CB 2.199 71.192 68.868 0.207 0.000 1.084 96 T HN 0.239 nan 8.240 nan 0.000 0.483 97 P HA 0.358 nan 4.420 nan 0.000 0.278 97 P C -0.982 176.336 177.300 0.029 0.000 1.238 97 P CA -0.643 62.381 63.100 -0.126 0.000 0.794 97 P CB 0.838 32.161 31.700 -0.629 0.000 0.955 98 L N 3.562 124.828 121.223 0.072 0.000 2.289 98 L HA 0.348 4.689 4.340 0.001 0.000 0.285 98 L C -0.213 176.742 176.870 0.141 0.000 1.049 98 L CA -0.352 54.536 54.840 0.080 0.000 0.804 98 L CB 0.397 42.531 42.059 0.125 0.000 1.195 98 L HN 0.255 nan 8.230 nan 0.000 0.428 99 L N 6.456 127.761 121.223 0.137 0.000 2.307 99 L HA 0.502 4.842 4.340 0.001 0.000 0.284 99 L C -2.218 174.753 176.870 0.169 0.000 1.023 99 L CA -1.803 53.142 54.840 0.174 0.000 0.810 99 L CB 1.633 43.789 42.059 0.162 0.000 1.231 99 L HN 0.453 nan 8.230 nan 0.000 0.423 100 P HA 0.176 nan 4.420 nan 0.000 0.284 100 P C -0.938 176.575 177.300 0.354 0.000 1.343 100 P CA -0.151 63.115 63.100 0.276 0.000 0.826 100 P CB 0.955 32.755 31.700 0.165 0.000 0.956 101 V N 5.293 125.364 119.914 0.262 0.000 2.409 101 V HA 0.354 4.474 4.120 0.001 0.000 0.291 101 V C 0.273 176.370 176.094 0.005 0.000 1.020 101 V CA -0.653 61.720 62.300 0.121 0.000 0.848 101 V CB 1.607 33.465 31.823 0.058 0.000 0.990 101 V HN 0.429 nan 8.190 nan 0.000 0.430 102 K N 4.131 124.426 120.400 -0.175 0.000 2.307 102 K HA 0.591 4.911 4.320 0.001 0.000 0.263 102 K C 0.201 176.698 176.600 -0.173 0.000 0.973 102 K CA -0.945 55.157 56.287 -0.307 0.000 0.846 102 K CB 2.098 34.160 32.500 -0.731 0.000 1.100 102 K HN 0.171 nan 8.250 nan 0.000 0.438 103 K N 1.396 121.727 120.400 -0.116 0.000 2.002 103 K HA -0.004 4.316 4.320 0.001 0.000 0.209 103 K C -1.123 175.429 176.600 -0.080 0.000 1.048 103 K CA 1.112 57.351 56.287 -0.080 0.000 0.930 103 K CB -1.477 30.987 32.500 -0.061 0.000 0.714 103 K HN 0.637 nan 8.250 nan 0.000 0.438 104 P HA -0.029 nan 4.420 nan 0.000 0.281 104 P C 1.093 178.348 177.300 -0.075 0.000 1.274 104 P CA 0.336 63.395 63.100 -0.070 0.000 0.794 104 P CB 0.047 31.709 31.700 -0.065 0.000 1.201 105 G N -1.599 107.167 108.800 -0.056 0.000 2.471 105 G HA2 -0.027 3.933 3.960 0.001 0.000 0.219 105 G HA3 -0.027 3.933 3.960 0.001 0.000 0.219 105 G C 0.542 175.407 174.900 -0.058 0.000 1.125 105 G CA 1.417 46.489 45.100 -0.047 0.000 0.775 105 G HN 0.696 nan 8.290 nan 0.000 0.548 106 T N -1.592 112.912 114.554 -0.082 0.000 5.189 106 T HA 0.061 4.411 4.350 0.001 0.000 0.158 106 T C -0.128 174.513 174.700 -0.099 0.000 0.704 106 T CA -0.135 61.903 62.100 -0.104 0.000 0.679 106 T CB -1.358 67.491 68.868 -0.033 0.000 0.712 106 T HN 0.200 nan 8.240 nan 0.000 0.321 107 N N 1.327 119.945 118.700 -0.136 0.000 1.862 107 N HA 0.330 5.070 4.740 0.001 0.000 0.179 107 N C -0.288 175.170 175.510 -0.087 0.000 1.263 107 N CA 0.027 53.033 53.050 -0.073 0.000 1.036 107 N CB 0.048 38.510 38.487 -0.042 0.000 1.292 107 N HN 0.644 nan 8.380 nan 0.000 0.382 108 D N 0.354 120.726 120.400 -0.046 0.000 2.350 108 D HA 0.030 4.670 4.640 0.001 0.000 0.249 108 D C -0.750 175.540 176.300 -0.018 0.000 1.119 108 D CA 0.082 54.107 54.000 0.043 0.000 0.886 108 D CB 0.377 41.229 40.800 0.086 0.000 1.195 108 D HN 0.238 nan 8.370 nan 0.000 0.437 109 Y N 0.650 121.014 120.300 0.107 0.000 2.376 109 Y HA 0.340 4.891 4.550 0.001 0.000 0.325 109 Y C 0.947 176.906 175.900 0.098 0.000 1.199 109 Y CA -0.597 57.561 58.100 0.097 0.000 1.206 109 Y CB 1.474 40.002 38.460 0.113 0.000 1.229 109 Y HN 0.374 nan 8.280 nan 0.000 0.480 110 R N 2.412 123.014 120.500 0.170 0.000 2.651 110 R HA 0.539 4.880 4.340 0.001 0.000 0.278 110 R C -3.449 172.869 176.300 0.029 0.000 1.010 110 R CA -2.278 53.794 56.100 -0.046 0.000 0.896 110 R CB 2.091 32.277 30.300 -0.190 0.000 1.211 110 R HN 0.279 nan 8.270 nan 0.000 0.456 111 P HA 0.075 nan 4.420 nan 0.000 0.276 111 P C -0.663 176.644 177.300 0.012 0.000 1.243 111 P CA -0.294 62.827 63.100 0.034 0.000 0.768 111 P CB 1.334 33.041 31.700 0.011 0.000 0.856 112 V N 4.772 124.704 119.914 0.030 0.000 2.409 112 V HA 0.245 4.365 4.120 0.001 0.000 0.290 112 V C 0.388 176.499 176.094 0.028 0.000 1.017 112 V CA -0.589 61.723 62.300 0.019 0.000 0.841 112 V CB 1.378 33.220 31.823 0.031 0.000 1.003 112 V HN 0.540 nan 8.190 nan 0.000 0.426 113 Q N 2.824 122.628 119.800 0.008 0.000 2.286 113 Q HA 0.215 4.555 4.340 0.001 0.000 0.257 113 Q C -0.410 175.637 176.000 0.078 0.000 0.941 113 Q CA -0.420 55.402 55.803 0.032 0.000 0.912 113 Q CB 1.076 29.839 28.738 0.042 0.000 1.192 113 Q HN 0.759 nan 8.270 nan 0.000 0.410 114 D N 4.879 125.344 120.400 0.108 0.000 2.453 114 D HA 0.091 4.732 4.640 0.001 0.000 0.223 114 D C -0.014 176.375 176.300 0.147 0.000 1.183 114 D CA 0.044 54.121 54.000 0.128 0.000 0.933 114 D CB 0.226 41.121 40.800 0.158 0.000 1.038 114 D HN 0.655 nan 8.370 nan 0.000 0.513 115 L N 3.239 124.555 121.223 0.155 0.000 2.629 115 L HA 0.204 4.544 4.340 0.001 0.000 0.230 115 L C 2.205 179.186 176.870 0.184 0.000 1.151 115 L CA -0.178 54.782 54.840 0.200 0.000 0.924 115 L CB 0.056 42.268 42.059 0.256 0.000 1.137 115 L HN 0.218 nan 8.230 nan 0.000 0.457 116 R N 0.132 120.721 120.500 0.148 0.000 2.091 116 R HA -0.163 4.177 4.340 0.001 0.000 0.238 116 R C 1.769 178.151 176.300 0.137 0.000 1.136 116 R CA 1.185 57.362 56.100 0.129 0.000 0.959 116 R CB -0.036 30.328 30.300 0.106 0.000 0.856 116 R HN 0.307 nan 8.270 nan 0.000 0.437 117 E N 0.140 120.429 120.200 0.148 0.000 2.274 117 E HA -0.084 4.266 4.350 0.001 0.000 0.194 117 E C 2.023 178.742 176.600 0.198 0.000 0.996 117 E CA 0.672 57.164 56.400 0.154 0.000 0.840 117 E CB 0.094 29.882 29.700 0.146 0.000 0.772 117 E HN 0.157 nan 8.360 nan 0.000 0.491 118 V N 1.986 122.021 119.914 0.202 0.000 2.346 118 V HA -0.175 3.946 4.120 0.001 0.000 0.244 118 V C 1.900 178.088 176.094 0.156 0.000 1.037 118 V CA 1.183 63.582 62.300 0.165 0.000 1.029 118 V CB -0.399 31.446 31.823 0.036 0.000 0.663 118 V HN 0.185 nan 8.190 nan 0.000 0.454 119 N N 0.714 119.537 118.700 0.206 0.000 2.094 119 N HA -0.212 4.528 4.740 0.001 0.000 0.191 119 N C 1.767 177.367 175.510 0.149 0.000 1.023 119 N CA 1.468 54.647 53.050 0.216 0.000 0.857 119 N CB -0.317 38.268 38.487 0.163 0.000 1.013 119 N HN 0.490 nan 8.380 nan 0.000 0.426 120 K N 0.400 120.878 120.400 0.131 0.000 2.283 120 K HA 0.019 4.340 4.320 0.001 0.000 0.202 120 K C 1.694 178.363 176.600 0.115 0.000 1.048 120 K CA 0.806 57.157 56.287 0.106 0.000 0.948 120 K CB 0.089 32.647 32.500 0.097 0.000 0.742 120 K HN 0.167 nan 8.250 nan 0.000 0.458 121 R N 0.031 120.621 120.500 0.149 0.000 2.312 121 R HA 0.128 4.468 4.340 0.001 0.000 0.205 121 R C -0.199 176.180 176.300 0.131 0.000 0.904 121 R CA -0.098 56.101 56.100 0.165 0.000 1.052 121 R CB 0.657 31.128 30.300 0.285 0.000 1.014 121 R HN -0.098 nan 8.270 nan 0.000 0.503 122 V N 1.823 121.810 119.914 0.121 0.000 2.509 122 V HA 0.054 4.174 4.120 0.001 0.000 0.284 122 V C 0.229 176.388 176.094 0.109 0.000 1.047 122 V CA -0.707 61.666 62.300 0.121 0.000 0.952 122 V CB 1.539 33.509 31.823 0.245 0.000 0.988 122 V HN 0.094 nan 8.190 nan 0.000 0.469 123 E N 3.598 123.852 120.200 0.090 0.000 2.414 123 E HA 0.030 4.380 4.350 0.001 0.000 0.263 123 E C -0.248 176.389 176.600 0.061 0.000 1.000 123 E CA 0.009 56.450 56.400 0.068 0.000 0.914 123 E CB 0.365 30.099 29.700 0.057 0.000 0.948 123 E HN 0.605 nan 8.360 nan 0.000 0.444 124 D N 3.087 123.512 120.400 0.041 0.000 2.362 124 D HA 0.228 4.868 4.640 0.001 0.000 0.242 124 D C 0.322 176.636 176.300 0.024 0.000 1.132 124 D CA 0.125 54.137 54.000 0.020 0.000 0.907 124 D CB 0.545 41.354 40.800 0.016 0.000 1.195 124 D HN 0.472 nan 8.370 nan 0.000 0.429 125 I N -1.856 118.717 120.570 0.006 0.000 2.892 125 I HA 0.366 4.536 4.170 0.001 0.000 0.306 125 I C -0.169 175.973 176.117 0.042 0.000 1.078 125 I CA -1.156 60.161 61.300 0.028 0.000 1.032 125 I CB 1.918 39.924 38.000 0.010 0.000 1.229 125 I HN 0.134 nan 8.210 nan 0.000 0.435 126 H N 4.184 123.240 119.070 -0.023 0.000 2.964 126 H HA 0.297 4.854 4.556 0.001 0.000 0.328 126 H C -2.347 172.962 175.328 -0.031 0.000 1.030 126 H CA -1.124 54.910 56.048 -0.023 0.000 1.445 126 H CB 0.708 30.459 29.762 -0.019 0.000 1.449 126 H HN 0.355 nan 8.280 nan 0.000 0.581 127 P HA 0.067 nan 4.420 nan 0.000 0.277 127 P C 0.205 177.310 177.300 -0.325 0.000 1.354 127 P CA -0.076 62.834 63.100 -0.316 0.000 0.891 127 P CB 0.488 32.026 31.700 -0.271 0.000 1.058 128 T N -1.247 113.223 114.554 -0.141 0.000 3.081 128 T HA 0.089 4.439 4.350 0.001 0.000 0.250 128 T C 0.617 175.299 174.700 -0.030 0.000 1.100 128 T CA -0.005 62.066 62.100 -0.049 0.000 1.038 128 T CB -0.184 68.692 68.868 0.015 0.000 0.962 128 T HN 0.004 nan 8.240 nan 0.000 0.516 129 V N 5.237 125.125 119.914 -0.044 0.000 2.470 129 V HA 0.288 4.409 4.120 0.001 0.000 0.276 129 V C -1.572 174.550 176.094 0.046 0.000 1.040 129 V CA -1.875 60.416 62.300 -0.015 0.000 1.008 129 V CB 0.269 32.027 31.823 -0.109 0.000 0.990 129 V HN 0.433 nan 8.190 nan 0.000 0.477 130 P HA 0.181 nan 4.420 nan 0.000 0.274 130 P C -0.661 176.771 177.300 0.220 0.000 1.231 130 P CA -0.527 62.653 63.100 0.134 0.000 0.790 130 P CB 0.643 32.419 31.700 0.127 0.000 0.951 131 N N 1.893 120.689 118.700 0.159 0.000 2.508 131 N HA 0.108 4.848 4.740 0.001 0.000 0.264 131 N C -2.016 173.550 175.510 0.094 0.000 1.216 131 N CA -1.498 51.646 53.050 0.157 0.000 0.943 131 N CB -0.705 37.846 38.487 0.106 0.000 1.113 131 N HN 0.152 nan 8.380 nan 0.000 0.447 132 P HA -0.243 nan 4.420 nan 0.000 0.218 132 P C 0.844 178.108 177.300 -0.061 0.000 1.154 132 P CA 1.318 64.311 63.100 -0.179 0.000 0.872 132 P CB -0.141 31.399 31.700 -0.266 0.000 0.790 133 Y N 0.603 120.871 120.300 -0.054 0.000 2.097 133 Y HA -0.249 4.302 4.550 0.001 0.000 0.282 133 Y C 2.049 177.906 175.900 -0.072 0.000 1.152 133 Y CA 1.789 59.849 58.100 -0.066 0.000 1.136 133 Y CB -0.850 37.608 38.460 -0.003 0.000 0.975 133 Y HN -0.086 nan 8.280 nan 0.000 0.498 134 N N 0.174 118.989 118.700 0.191 0.000 2.188 134 N HA -0.163 4.577 4.740 0.001 0.000 0.184 134 N C 1.848 177.366 175.510 0.014 0.000 1.018 134 N CA 1.291 54.410 53.050 0.115 0.000 0.858 134 N CB -0.647 37.915 38.487 0.125 0.000 0.989 134 N HN 0.384 nan 8.380 nan 0.000 0.426 135 L N 1.165 122.396 121.223 0.014 0.000 2.017 135 L HA -0.045 4.295 4.340 0.001 0.000 0.208 135 L C 1.863 178.706 176.870 -0.046 0.000 1.073 135 L CA 1.313 56.166 54.840 0.022 0.000 0.745 135 L CB -0.573 41.532 42.059 0.077 0.000 0.894 135 L HN 0.078 nan 8.230 nan 0.000 0.432 136 L N -0.275 120.855 121.223 -0.155 0.000 2.275 136 L HA -0.106 4.234 4.340 0.001 0.000 0.215 136 L C 2.675 179.405 176.870 -0.233 0.000 1.119 136 L CA 1.714 56.413 54.840 -0.235 0.000 0.790 136 L CB -1.692 40.092 42.059 -0.459 0.000 0.919 136 L HN 0.602 nan 8.230 nan 0.000 0.443 137 S N -0.774 114.793 115.700 -0.222 0.000 2.469 137 S HA -0.074 4.396 4.470 0.001 0.000 0.238 137 S C 1.718 176.265 174.600 -0.089 0.000 0.998 137 S CA 0.829 58.930 58.200 -0.166 0.000 0.957 137 S CB -0.582 62.555 63.200 -0.105 0.000 0.764 137 S HN 0.412 nan 8.310 nan 0.000 0.514 138 G N 0.604 109.362 108.800 -0.070 0.000 3.314 138 G HA2 0.379 4.339 3.960 0.001 0.000 0.238 138 G HA3 0.379 4.339 3.960 0.001 0.000 0.238 138 G C -0.003 174.863 174.900 -0.057 0.000 1.184 138 G CA -0.445 44.628 45.100 -0.045 0.000 0.806 138 G HN 0.545 nan 8.290 nan 0.000 0.536 139 L N 1.715 122.897 121.223 -0.068 0.000 2.272 139 L HA 0.436 4.777 4.340 0.001 0.000 0.284 139 L C -2.231 174.632 176.870 -0.013 0.000 1.045 139 L CA -1.896 52.913 54.840 -0.050 0.000 0.842 139 L CB 1.720 43.742 42.059 -0.063 0.000 1.224 139 L HN -0.098 nan 8.230 nan 0.000 0.430 140 P HA 0.237 nan 4.420 nan 0.000 0.272 140 P C -2.238 175.132 177.300 0.116 0.000 1.223 140 P CA -1.094 62.040 63.100 0.057 0.000 0.784 140 P CB 0.332 32.079 31.700 0.078 0.000 0.923 141 P HA -0.141 nan 4.420 nan 0.000 0.221 141 P C 1.335 178.687 177.300 0.087 0.000 1.150 141 P CA 1.185 64.333 63.100 0.079 0.000 0.800 141 P CB -0.155 31.573 31.700 0.046 0.000 0.787 142 S N -1.715 114.060 115.700 0.124 0.000 2.399 142 S HA -0.175 4.296 4.470 0.001 0.000 0.231 142 S C 0.688 175.288 174.600 0.000 0.000 1.022 142 S CA 1.015 59.259 58.200 0.073 0.000 0.983 142 S CB -1.452 61.803 63.200 0.092 0.000 0.803 142 S HN 0.266 nan 8.310 nan 0.000 0.480 143 H N 1.816 120.896 119.070 0.017 0.000 2.818 143 H HA 0.437 4.994 4.556 0.001 0.000 0.269 143 H C 0.853 176.082 175.328 -0.164 0.000 1.277 143 H CA -0.426 55.618 56.048 -0.006 0.000 1.290 143 H CB 0.489 30.275 29.762 0.040 0.000 1.479 143 H HN 0.277 nan 8.280 nan 0.000 0.507 144 Q N 1.546 121.220 119.800 -0.210 0.000 2.402 144 Q HA -0.003 4.337 4.340 0.001 0.000 0.206 144 Q C -0.229 175.124 176.000 -1.080 0.000 0.919 144 Q CA 0.300 55.749 55.803 -0.590 0.000 0.923 144 Q CB 0.454 28.940 28.738 -0.421 0.000 1.048 144 Q HN 0.604 nan 8.270 nan 0.000 0.515 145 W N 1.378 122.328 121.300 -0.584 0.000 2.342 145 W HA 0.310 4.970 4.660 0.001 0.000 0.310 145 W C -0.459 175.811 176.519 -0.414 0.000 1.128 145 W CA -0.523 56.562 57.345 -0.435 0.000 1.322 145 W CB 0.095 29.441 29.460 -0.191 0.000 1.251 145 W HN -0.058 nan 8.180 nan 0.000 0.439 146 Y N 1.546 121.904 120.300 0.096 0.000 2.496 146 Y HA 0.718 5.268 4.550 0.001 0.000 0.331 146 Y C 0.632 176.533 175.900 0.002 0.000 1.140 146 Y CA -1.073 57.038 58.100 0.018 0.000 1.166 146 Y CB 1.874 40.301 38.460 -0.056 0.000 1.249 146 Y HN 0.018 nan 8.280 nan 0.000 0.479 147 T N 1.921 116.543 114.554 0.112 0.000 2.991 147 T HA 0.480 4.831 4.350 0.001 0.000 0.303 147 T C -1.371 173.291 174.700 -0.065 0.000 1.015 147 T CA -0.631 61.466 62.100 -0.005 0.000 1.007 147 T CB 1.209 70.040 68.868 -0.061 0.000 1.034 147 T HN 0.343 nan 8.240 nan 0.000 0.446 148 V N 5.345 125.227 119.914 -0.053 0.000 2.495 148 V HA 0.655 4.776 4.120 0.001 0.000 0.298 148 V C -0.626 175.465 176.094 -0.005 0.000 1.031 148 V CA -0.724 61.546 62.300 -0.051 0.000 0.871 148 V CB 1.591 33.421 31.823 0.013 0.000 0.988 148 V HN 0.696 nan 8.190 nan 0.000 0.432 149 L N 4.716 125.936 121.223 -0.004 0.000 2.388 149 L HA 0.711 5.051 4.340 0.001 0.000 0.264 149 L C -1.160 175.729 176.870 0.031 0.000 0.998 149 L CA -0.688 54.162 54.840 0.017 0.000 0.817 149 L CB 2.574 44.599 42.059 -0.055 0.000 1.338 149 L HN 0.715 nan 8.230 nan 0.000 0.414 150 D N 2.824 123.245 120.400 0.037 0.000 2.649 150 D HA 0.414 5.054 4.640 0.001 0.000 0.249 150 D C -0.828 175.463 176.300 -0.016 0.000 1.112 150 D CA -0.555 53.450 54.000 0.008 0.000 0.850 150 D CB 2.412 43.212 40.800 0.001 0.000 1.399 150 D HN 0.312 nan 8.370 nan 0.000 0.503 151 L N 1.107 122.295 121.223 -0.057 0.000 2.331 151 L HA 0.249 4.589 4.340 0.001 0.000 0.278 151 L C 0.603 177.409 176.870 -0.107 0.000 1.106 151 L CA -0.651 54.157 54.840 -0.054 0.000 0.824 151 L CB 0.586 42.627 42.059 -0.030 0.000 1.142 151 L HN 0.259 nan 8.230 nan 0.000 0.443 152 K N 2.767 123.138 120.400 -0.048 0.000 2.249 152 K HA 0.085 4.406 4.320 0.001 0.000 0.280 152 K C -0.170 176.366 176.600 -0.107 0.000 1.033 152 K CA -0.097 56.147 56.287 -0.072 0.000 0.946 152 K CB 0.455 32.959 32.500 0.006 0.000 1.005 152 K HN 0.517 nan 8.250 nan 0.000 0.469 153 D N 3.044 123.317 120.400 -0.211 0.000 2.697 153 D HA -0.244 4.396 4.640 0.001 0.000 0.235 153 D C 0.554 176.696 176.300 -0.264 0.000 1.167 153 D CA 0.966 54.799 54.000 -0.278 0.000 0.656 153 D CB -1.104 39.687 40.800 -0.016 0.000 1.025 153 D HN 0.637 nan 8.370 nan 0.000 0.419 154 A N -0.079 122.458 122.820 -0.472 0.000 1.865 154 A HA -0.217 4.104 4.320 0.001 0.000 0.217 154 A C 1.899 179.318 177.584 -0.275 0.000 1.191 154 A CA 1.388 53.091 52.037 -0.556 0.000 0.623 154 A CB -0.491 17.723 19.000 -1.310 0.000 0.826 154 A HN 0.283 nan 8.150 nan 0.000 0.444 155 F N -0.769 118.922 119.950 -0.431 0.000 2.126 155 F HA -0.123 4.404 4.527 0.000 0.000 0.299 155 F C 2.026 177.899 175.800 0.121 0.000 1.096 155 F CA 0.378 58.294 58.000 -0.139 0.000 1.255 155 F CB -1.501 37.342 39.000 -0.263 0.000 0.997 155 F HN 0.212 nan 8.300 nan 0.000 0.479 156 F N -0.623 119.413 119.950 0.144 0.000 2.494 156 F HA -0.146 4.382 4.527 0.001 0.000 0.298 156 F C 2.384 178.255 175.800 0.119 0.000 1.106 156 F CA -0.086 57.981 58.000 0.113 0.000 1.452 156 F CB -1.825 37.222 39.000 0.079 0.000 1.085 156 F HN 0.024 nan 8.300 nan 0.000 0.569 157 C N -0.227 119.271 119.300 0.329 0.000 2.481 157 C HA 0.092 4.553 4.460 0.001 0.000 0.275 157 C C 1.368 176.472 174.990 0.190 0.000 1.419 157 C CA -0.207 58.942 59.018 0.218 0.000 1.773 157 C CB -1.286 26.590 27.740 0.227 0.000 1.862 157 C HN 0.018 nan 8.230 nan 0.000 0.530 158 L N 1.875 123.268 121.223 0.282 0.000 2.264 158 L HA 0.336 4.677 4.340 0.001 0.000 0.289 158 L C 0.260 177.225 176.870 0.158 0.000 1.044 158 L CA -0.157 54.810 54.840 0.213 0.000 0.807 158 L CB 0.492 42.711 42.059 0.267 0.000 1.192 158 L HN 0.245 nan 8.230 nan 0.000 0.425 159 R N 3.049 123.612 120.500 0.106 0.000 2.643 159 R HA 0.406 4.746 4.340 0.001 0.000 0.270 159 R C -0.598 175.759 176.300 0.094 0.000 1.061 159 R CA -0.326 55.825 56.100 0.086 0.000 1.107 159 R CB 0.780 31.112 30.300 0.054 0.000 0.999 159 R HN 0.497 nan 8.270 nan 0.000 0.460 160 L N 2.088 123.364 121.223 0.088 0.000 2.317 160 L HA 0.253 4.593 4.340 0.001 0.000 0.281 160 L C 0.048 176.982 176.870 0.107 0.000 1.024 160 L CA -0.859 54.044 54.840 0.105 0.000 0.810 160 L CB 1.386 43.509 42.059 0.106 0.000 1.240 160 L HN 0.632 nan 8.230 nan 0.000 0.427 161 H N 5.192 124.289 119.070 0.045 0.000 2.897 161 H HA 0.048 4.604 4.556 0.001 0.000 0.347 161 H C -1.808 173.538 175.328 0.030 0.000 1.068 161 H CA -0.529 55.539 56.048 0.033 0.000 1.426 161 H CB 1.173 30.950 29.762 0.026 0.000 1.410 161 H HN 0.313 nan 8.280 nan 0.000 0.597 162 P HA -0.171 nan 4.420 nan 0.000 0.217 162 P C 1.049 178.372 177.300 0.038 0.000 1.148 162 P CA 1.886 64.908 63.100 -0.131 0.000 0.828 162 P CB 0.239 31.802 31.700 -0.227 0.000 0.783 163 T N -1.928 112.776 114.554 0.250 0.000 2.915 163 T HA -0.042 4.308 4.350 0.001 0.000 0.269 163 T C 1.715 176.474 174.700 0.097 0.000 1.071 163 T CA 1.418 63.646 62.100 0.213 0.000 1.132 163 T CB -0.466 68.562 68.868 0.267 0.000 0.878 163 T HN 0.114 nan 8.240 nan 0.000 0.479 164 S N 0.807 116.569 115.700 0.104 0.000 2.503 164 S HA 0.081 4.552 4.470 0.001 0.000 0.215 164 S C 1.987 176.581 174.600 -0.010 0.000 1.003 164 S CA -0.093 58.104 58.200 -0.005 0.000 0.910 164 S CB 0.021 63.245 63.200 0.040 0.000 0.790 164 S HN 0.494 nan 8.310 nan 0.000 0.514 165 Q N 1.247 121.089 119.800 0.070 0.000 2.112 165 Q HA -0.108 4.232 4.340 0.001 0.000 0.206 165 Q C -0.827 175.211 176.000 0.065 0.000 0.987 165 Q CA 1.588 57.465 55.803 0.124 0.000 0.858 165 Q CB -1.301 27.487 28.738 0.083 0.000 0.905 165 Q HN 0.409 nan 8.270 nan 0.000 0.420 166 P HA -0.178 nan 4.420 nan 0.000 0.218 166 P C 1.149 178.332 177.300 -0.193 0.000 1.146 166 P CA 0.847 63.934 63.100 -0.021 0.000 0.813 166 P CB -0.018 31.708 31.700 0.044 0.000 0.778 167 L N -1.547 119.316 121.223 -0.601 0.000 2.127 167 L HA -0.091 4.249 4.340 0.001 0.000 0.211 167 L C 1.252 177.594 176.870 -0.880 0.000 1.089 167 L CA 1.878 55.934 54.840 -1.306 0.000 0.757 167 L CB -1.082 39.996 42.059 -1.636 0.000 0.899 167 L HN -0.112 nan 8.230 nan 0.000 0.434 168 F N 0.007 119.897 119.950 -0.100 0.000 2.668 168 F HA 0.477 5.005 4.527 0.000 0.000 0.297 168 F C 1.160 177.167 175.800 0.346 0.000 1.124 168 F CA -0.249 57.836 58.000 0.142 0.000 1.353 168 F CB -1.128 38.004 39.000 0.219 0.000 0.992 168 F HN 0.010 nan 8.300 nan 0.000 0.524 169 A N 1.099 124.110 122.820 0.318 0.000 2.445 169 A HA 0.527 4.847 4.320 0.001 0.000 0.242 169 A C -0.405 177.388 177.584 0.347 0.000 1.075 169 A CA 0.034 52.209 52.037 0.231 0.000 0.777 169 A CB -0.105 18.961 19.000 0.110 0.000 1.013 169 A HN 0.368 nan 8.150 nan 0.000 0.493 170 F N -0.957 119.069 119.950 0.126 0.000 2.664 170 F HA 0.719 5.247 4.527 0.001 0.000 0.317 170 F C -0.513 175.352 175.800 0.110 0.000 1.108 170 F CA -1.146 56.931 58.000 0.129 0.000 0.957 170 F CB 1.263 40.366 39.000 0.171 0.000 1.365 170 F HN 0.622 nan 8.300 nan 0.000 0.475 171 E N 1.738 122.082 120.200 0.240 0.000 2.249 171 E HA 0.190 4.540 4.350 0.001 0.000 0.280 171 E C -1.925 174.857 176.600 0.303 0.000 1.016 171 E CA -0.717 55.760 56.400 0.130 0.000 0.830 171 E CB 1.325 31.078 29.700 0.089 0.000 1.081 171 E HN 0.741 nan 8.360 nan 0.000 0.395 172 W N 6.272 127.548 121.300 -0.039 0.000 2.756 172 W HA 0.371 5.032 4.660 0.000 0.000 0.333 172 W C -1.455 175.057 176.519 -0.012 0.000 1.025 172 W CA -0.615 56.741 57.345 0.017 0.000 1.246 172 W CB 1.190 30.645 29.460 -0.009 0.000 1.358 172 W HN 0.561 nan 8.180 nan 0.000 0.444 173 R N 4.233 124.329 120.500 -0.674 0.000 2.473 173 R HA 0.104 4.445 4.340 0.001 0.000 0.303 173 R C -0.729 175.198 176.300 -0.623 0.000 1.002 173 R CA -0.726 55.080 56.100 -0.490 0.000 0.884 173 R CB 2.097 32.244 30.300 -0.256 0.000 1.173 173 R HN 0.369 nan 8.270 nan 0.000 0.464 174 D N 4.717 124.844 120.400 -0.456 0.000 2.365 174 D HA 0.124 4.764 4.640 0.001 0.000 0.237 174 D C -1.572 174.626 176.300 -0.170 0.000 1.190 174 D CA -2.049 51.776 54.000 -0.292 0.000 0.867 174 D CB 1.632 42.381 40.800 -0.086 0.000 1.050 174 D HN 0.130 nan 8.370 nan 0.000 0.491 175 P HA -0.175 nan 4.420 nan 0.000 0.222 175 P C -0.391 176.869 177.300 -0.067 0.000 1.154 175 P CA 1.328 64.365 63.100 -0.104 0.000 0.874 175 P CB 0.239 31.885 31.700 -0.089 0.000 0.787 176 E N -0.664 119.505 120.200 -0.053 0.000 2.376 176 E HA 0.293 4.644 4.350 0.001 0.000 0.236 176 E C -0.253 176.335 176.600 -0.020 0.000 0.962 176 E CA -0.558 55.824 56.400 -0.029 0.000 0.768 176 E CB 0.349 30.039 29.700 -0.017 0.000 1.236 176 E HN -0.095 nan 8.360 nan 0.000 0.431 177 M N 1.498 121.085 119.600 -0.023 0.000 3.551 177 M HA -0.104 4.377 4.480 0.001 0.000 0.168 177 M C -1.020 175.276 176.300 -0.008 0.000 1.401 177 M CA 0.231 55.524 55.300 -0.010 0.000 0.935 177 M CB -1.326 31.277 32.600 0.004 0.000 1.315 177 M HN 0.567 nan 8.290 nan 0.000 0.549 178 G N 3.278 112.058 108.800 -0.033 0.000 2.400 178 G HA2 0.647 4.607 3.960 0.001 0.000 0.301 178 G HA3 0.647 4.607 3.960 0.001 0.000 0.301 178 G C 0.427 175.327 174.900 -0.000 0.000 1.154 178 G CA -0.816 44.256 45.100 -0.046 0.000 0.852 178 G HN 0.690 nan 8.290 nan 0.000 0.511 179 I N 0.989 121.596 120.570 0.063 0.000 3.161 179 I HA -0.147 4.023 4.170 0.001 0.000 0.284 179 I C 2.324 178.450 176.117 0.015 0.000 1.252 179 I CA 0.492 61.832 61.300 0.067 0.000 1.374 179 I CB 0.691 38.775 38.000 0.139 0.000 1.359 179 I HN 0.774 nan 8.210 nan 0.000 0.606 180 S N 3.250 118.949 115.700 -0.001 0.000 2.427 180 S HA -0.267 4.204 4.470 0.001 0.000 0.261 180 S C 1.248 175.835 174.600 -0.023 0.000 1.091 180 S CA 1.646 59.836 58.200 -0.017 0.000 1.251 180 S CB -0.840 62.345 63.200 -0.026 0.000 1.160 180 S HN 1.069 nan 8.310 nan 0.000 0.436 181 G N 0.532 109.316 108.800 -0.026 0.000 4.262 181 G HA2 0.244 4.205 3.960 0.001 0.000 0.140 181 G HA3 0.244 4.205 3.960 0.001 0.000 0.140 181 G C -0.615 174.259 174.900 -0.044 0.000 1.200 181 G CA -0.239 44.842 45.100 -0.031 0.000 1.048 181 G HN 0.506 nan 8.290 nan 0.000 0.358 182 Q N 0.237 119.989 119.800 -0.081 0.000 2.214 182 Q HA 0.782 5.122 4.340 0.001 0.000 0.251 182 Q C -0.972 174.862 176.000 -0.277 0.000 0.936 182 Q CA -0.282 55.421 55.803 -0.166 0.000 0.894 182 Q CB 2.422 31.092 28.738 -0.113 0.000 1.252 182 Q HN 0.307 nan 8.270 nan 0.000 0.448 183 L N 0.056 120.936 121.223 -0.572 0.000 2.350 183 L HA 0.720 5.060 4.340 0.001 0.000 0.260 183 L C -0.350 176.093 176.870 -0.711 0.000 1.015 183 L CA -0.632 53.807 54.840 -0.667 0.000 0.821 183 L CB 2.563 44.081 42.059 -0.900 0.000 1.370 183 L HN 0.595 nan 8.230 nan 0.000 0.416 184 T N -0.750 113.531 114.554 -0.455 0.000 2.787 184 T HA 0.552 4.902 4.350 0.001 0.000 0.297 184 T C -1.966 172.543 174.700 -0.318 0.000 1.221 184 T CA -0.397 61.553 62.100 -0.250 0.000 1.006 184 T CB 1.038 69.904 68.868 -0.004 0.000 1.328 184 T HN 0.370 nan 8.240 nan 0.000 0.509 185 W N 1.206 122.570 121.300 0.106 0.000 2.381 185 W HA 0.449 5.109 4.660 0.001 0.000 0.329 185 W C 1.473 177.986 176.519 -0.010 0.000 1.157 185 W CA -0.388 56.967 57.345 0.017 0.000 1.240 185 W CB 0.771 30.221 29.460 -0.017 0.000 1.199 185 W HN 0.749 nan 8.180 nan 0.000 0.579 186 T N -1.529 113.115 114.554 0.151 0.000 3.054 186 T HA 0.341 4.691 4.350 0.001 0.000 0.255 186 T C 0.474 175.232 174.700 0.096 0.000 1.035 186 T CA -0.280 61.869 62.100 0.080 0.000 0.941 186 T CB 0.059 68.934 68.868 0.011 0.000 1.026 186 T HN 0.187 nan 8.240 nan 0.000 0.533 187 R N 0.430 121.018 120.500 0.145 0.000 2.867 187 R HA 0.522 4.862 4.340 0.001 0.000 0.268 187 R C -1.044 175.329 176.300 0.122 0.000 1.014 187 R CA -1.454 54.737 56.100 0.151 0.000 0.946 187 R CB 0.935 31.346 30.300 0.186 0.000 1.208 187 R HN 0.191 nan 8.270 nan 0.000 0.477 188 L N 5.056 126.346 121.223 0.111 0.000 2.660 188 L HA 0.092 4.432 4.340 0.001 0.000 0.272 188 L C -2.027 174.797 176.870 -0.076 0.000 1.194 188 L CA -0.343 54.475 54.840 -0.036 0.000 0.945 188 L CB 0.006 42.090 42.059 0.042 0.000 1.212 188 L HN 0.382 nan 8.230 nan 0.000 0.490 189 P HA 0.147 nan 4.420 nan 0.000 0.281 189 P C -1.249 175.828 177.300 -0.372 0.000 1.264 189 P CA -0.672 62.068 63.100 -0.600 0.000 0.824 189 P CB 0.876 31.847 31.700 -1.215 0.000 1.092 190 Q N -0.151 119.442 119.800 -0.344 0.000 2.354 190 Q HA 0.335 4.675 4.340 0.001 0.000 0.244 190 Q C 1.233 177.143 176.000 -0.149 0.000 0.969 190 Q CA 0.712 56.431 55.803 -0.141 0.000 0.885 190 Q CB 0.393 29.017 28.738 -0.190 0.000 1.241 190 Q HN 0.934 nan 8.270 nan 0.000 0.461 191 G N 1.606 110.377 108.800 -0.049 0.000 2.225 191 G HA2 -0.302 3.658 3.960 0.001 0.000 0.254 191 G HA3 -0.302 3.658 3.960 0.001 0.000 0.254 191 G C -0.281 174.661 174.900 0.071 0.000 0.988 191 G CA 0.125 45.224 45.100 -0.002 0.000 0.625 191 G HN 0.536 nan 8.290 nan 0.000 0.527 192 F N 3.177 123.036 119.950 -0.152 0.000 2.420 192 F HA 0.518 5.046 4.527 0.001 0.000 0.352 192 F C 1.781 177.515 175.800 -0.111 0.000 1.108 192 F CA -0.995 56.948 58.000 -0.096 0.000 1.162 192 F CB 0.928 39.792 39.000 -0.226 0.000 1.118 192 F HN 0.247 nan 8.300 nan 0.000 0.510 193 K N 2.669 122.820 120.400 -0.414 0.000 2.218 193 K HA -0.214 4.106 4.320 0.001 0.000 0.205 193 K C 0.448 176.631 176.600 -0.695 0.000 1.046 193 K CA 1.997 58.008 56.287 -0.461 0.000 0.933 193 K CB -0.239 32.105 32.500 -0.260 0.000 0.728 193 K HN 0.482 nan 8.250 nan 0.000 0.454 194 N N 0.323 118.200 118.700 -1.372 0.000 2.280 194 N HA 0.081 4.822 4.740 0.001 0.000 0.192 194 N C 0.823 175.942 175.510 -0.651 0.000 1.109 194 N CA 0.270 52.780 53.050 -0.900 0.000 0.855 194 N CB 0.594 38.632 38.487 -0.748 0.000 0.974 194 N HN 0.191 nan 8.380 nan 0.000 0.482 195 S N 1.590 116.851 115.700 -0.733 0.000 2.353 195 S HA -0.062 4.408 4.470 0.001 0.000 0.222 195 S C -0.660 173.519 174.600 -0.703 0.000 1.035 195 S CA 1.189 58.929 58.200 -0.767 0.000 1.025 195 S CB -0.927 61.495 63.200 -1.295 0.000 0.902 195 S HN 0.308 nan 8.310 nan 0.000 0.440 196 P HA -0.053 nan 4.420 nan 0.000 0.215 196 P C 1.471 178.754 177.300 -0.029 0.000 1.157 196 P CA 1.369 64.439 63.100 -0.049 0.000 0.868 196 P CB -0.274 31.401 31.700 -0.043 0.000 0.788 197 T N -0.288 114.196 114.554 -0.117 0.000 2.708 197 T HA -0.083 4.267 4.350 0.001 0.000 0.266 197 T C 1.757 176.437 174.700 -0.033 0.000 1.037 197 T CA 1.111 63.165 62.100 -0.077 0.000 1.146 197 T CB -0.955 67.847 68.868 -0.111 0.000 0.865 197 T HN 0.042 nan 8.240 nan 0.000 0.435 198 L N -0.204 120.988 121.223 -0.053 0.000 2.093 198 L HA -0.004 4.336 4.340 0.001 0.000 0.208 198 L C 2.253 179.143 176.870 0.033 0.000 1.085 198 L CA 1.168 56.006 54.840 -0.004 0.000 0.755 198 L CB -0.515 41.551 42.059 0.013 0.000 0.904 198 L HN 0.207 nan 8.230 nan 0.000 0.435 199 F N 1.237 121.172 119.950 -0.025 0.000 2.113 199 F HA -0.236 4.291 4.527 0.000 0.000 0.297 199 F C 2.188 178.016 175.800 0.047 0.000 1.103 199 F CA 1.902 59.946 58.000 0.074 0.000 1.248 199 F CB -0.171 38.964 39.000 0.226 0.000 0.999 199 F HN 0.082 nan 8.300 nan 0.000 0.475 200 D N 0.014 120.470 120.400 0.093 0.000 2.123 200 D HA -0.207 4.434 4.640 0.001 0.000 0.196 200 D C 2.021 178.334 176.300 0.022 0.000 0.992 200 D CA 1.834 55.857 54.000 0.038 0.000 0.833 200 D CB -0.107 40.744 40.800 0.085 0.000 0.954 200 D HN 0.504 nan 8.370 nan 0.000 0.455 201 E N -0.287 119.921 120.200 0.013 0.000 2.107 201 E HA -0.085 4.266 4.350 0.001 0.000 0.191 201 E C 2.113 178.701 176.600 -0.020 0.000 0.982 201 E CA 0.799 57.216 56.400 0.029 0.000 0.809 201 E CB -0.104 29.601 29.700 0.008 0.000 0.756 201 E HN 0.329 nan 8.360 nan 0.000 0.459 202 A N 1.299 124.050 122.820 -0.114 0.000 1.898 202 A HA -0.144 4.176 4.320 0.001 0.000 0.216 202 A C 2.156 179.627 177.584 -0.187 0.000 1.181 202 A CA 0.894 52.857 52.037 -0.124 0.000 0.620 202 A CB -0.444 18.480 19.000 -0.128 0.000 0.819 202 A HN 0.204 nan 8.150 nan 0.000 0.442 203 L N -0.893 120.066 121.223 -0.439 0.000 2.093 203 L HA -0.137 4.204 4.340 0.001 0.000 0.208 203 L C 2.306 179.000 176.870 -0.293 0.000 1.085 203 L CA 1.985 56.511 54.840 -0.523 0.000 0.755 203 L CB -0.808 40.779 42.059 -0.787 0.000 0.904 203 L HN 0.500 nan 8.230 nan 0.000 0.435 204 H N -0.056 118.906 119.070 -0.180 0.000 2.352 204 H HA -0.092 4.464 4.556 0.001 0.000 0.299 204 H C 2.385 177.682 175.328 -0.053 0.000 1.097 204 H CA 1.798 57.792 56.048 -0.090 0.000 1.311 204 H CB 0.158 29.884 29.762 -0.059 0.000 1.377 204 H HN 0.374 nan 8.280 nan 0.000 0.504 205 R N 0.231 120.773 120.500 0.071 0.000 2.081 205 R HA -0.108 4.233 4.340 0.001 0.000 0.235 205 R C 1.771 178.097 176.300 0.043 0.000 1.131 205 R CA 1.358 57.488 56.100 0.051 0.000 0.960 205 R CB -0.014 30.306 30.300 0.033 0.000 0.856 205 R HN 0.285 nan 8.270 nan 0.000 0.436 206 D N 0.418 120.831 120.400 0.021 0.000 2.224 206 D HA -0.054 4.586 4.640 0.001 0.000 0.205 206 D C 1.467 177.789 176.300 0.036 0.000 0.965 206 D CA 0.959 54.988 54.000 0.049 0.000 0.852 206 D CB 0.196 41.067 40.800 0.119 0.000 0.947 206 D HN 0.196 nan 8.370 nan 0.000 0.494 207 L N -0.061 121.158 121.223 -0.006 0.000 2.667 207 L HA 0.294 4.634 4.340 0.001 0.000 0.232 207 L C 2.075 179.025 176.870 0.134 0.000 1.138 207 L CA -0.166 54.691 54.840 0.029 0.000 0.921 207 L CB 0.177 42.172 42.059 -0.105 0.000 1.180 207 L HN -0.111 nan 8.230 nan 0.000 0.487 208 A N 0.776 123.662 122.820 0.110 0.000 1.883 208 A HA -0.296 4.024 4.320 0.001 0.000 0.217 208 A C 1.948 179.604 177.584 0.120 0.000 1.186 208 A CA 2.356 54.463 52.037 0.116 0.000 0.624 208 A CB -0.487 18.563 19.000 0.084 0.000 0.822 208 A HN 0.424 nan 8.150 nan 0.000 0.444 209 D N -1.517 118.952 120.400 0.116 0.000 2.123 209 D HA -0.193 4.447 4.640 0.001 0.000 0.196 209 D C 1.659 178.039 176.300 0.133 0.000 0.992 209 D CA 1.564 55.623 54.000 0.099 0.000 0.833 209 D CB -0.286 40.568 40.800 0.091 0.000 0.954 209 D HN 0.400 nan 8.370 nan 0.000 0.455 210 F N 1.091 121.083 119.950 0.070 0.000 2.126 210 F HA -0.115 4.413 4.527 0.000 0.000 0.299 210 F C 2.245 178.153 175.800 0.180 0.000 1.096 210 F CA 1.480 59.568 58.000 0.146 0.000 1.255 210 F CB -0.109 38.947 39.000 0.093 0.000 0.997 210 F HN -0.139 nan 8.300 nan 0.000 0.479 211 R N 0.293 120.928 120.500 0.224 0.000 2.096 211 R HA -0.118 4.222 4.340 0.001 0.000 0.235 211 R C 2.276 178.569 176.300 -0.010 0.000 1.127 211 R CA 1.925 58.090 56.100 0.109 0.000 0.968 211 R CB -0.505 29.885 30.300 0.150 0.000 0.861 211 R HN 0.385 nan 8.270 nan 0.000 0.440 212 I N 0.765 121.330 120.570 -0.009 0.000 2.394 212 I HA -0.218 3.952 4.170 0.001 0.000 0.251 212 I C 1.852 177.892 176.117 -0.129 0.000 1.136 212 I CA 0.999 62.271 61.300 -0.046 0.000 1.425 212 I CB -0.145 37.843 38.000 -0.020 0.000 1.079 212 I HN 0.153 nan 8.210 nan 0.000 0.425 213 Q N -0.191 119.475 119.800 -0.224 0.000 2.432 213 Q HA 0.041 4.381 4.340 0.001 0.000 0.205 213 Q C 0.203 175.753 176.000 -0.751 0.000 0.945 213 Q CA 0.860 56.403 55.803 -0.434 0.000 0.924 213 Q CB 0.130 28.586 28.738 -0.470 0.000 1.016 213 Q HN 0.598 nan 8.270 nan 0.000 0.503 214 H N -0.731 118.147 119.070 -0.320 0.000 2.379 214 H HA 0.218 4.774 4.556 0.001 0.000 0.229 214 H C -1.818 173.412 175.328 -0.164 0.000 1.423 214 H CA -1.640 54.228 56.048 -0.301 0.000 1.375 214 H CB 1.183 30.605 29.762 -0.567 0.000 1.592 214 H HN -0.020 nan 8.280 nan 0.000 0.507 215 P HA -0.147 nan 4.420 nan 0.000 0.216 215 P C 1.006 178.328 177.300 0.038 0.000 1.150 215 P CA 1.237 64.334 63.100 -0.006 0.000 0.843 215 P CB 0.517 32.205 31.700 -0.020 0.000 0.787 216 D N -1.258 119.178 120.400 0.060 0.000 2.277 216 D HA 0.002 4.642 4.640 0.001 0.000 0.208 216 D C 0.854 177.284 176.300 0.217 0.000 0.962 216 D CA 0.541 54.617 54.000 0.126 0.000 0.865 216 D CB -0.364 40.491 40.800 0.092 0.000 0.939 216 D HN 0.197 nan 8.370 nan 0.000 0.510 217 L N 0.981 122.288 121.223 0.139 0.000 2.418 217 L HA 0.198 4.538 4.340 0.001 0.000 0.265 217 L C 0.173 177.071 176.870 0.047 0.000 1.143 217 L CA -0.408 54.514 54.840 0.137 0.000 0.809 217 L CB 1.286 43.403 42.059 0.096 0.000 1.124 217 L HN -0.160 nan 8.230 nan 0.000 0.456 218 I N 3.821 124.381 120.570 -0.018 0.000 2.355 218 I HA 0.293 4.464 4.170 0.001 0.000 0.288 218 I C -0.518 175.596 176.117 -0.005 0.000 0.999 218 I CA -0.425 60.820 61.300 -0.093 0.000 1.163 218 I CB 1.610 39.446 38.000 -0.274 0.000 1.316 218 I HN 0.311 nan 8.210 nan 0.000 0.454 219 L N 8.328 129.567 121.223 0.027 0.000 2.343 219 L HA 0.568 4.908 4.340 0.001 0.000 0.278 219 L C -1.346 175.529 176.870 0.009 0.000 0.996 219 L CA -0.384 54.470 54.840 0.023 0.000 0.831 219 L CB 1.412 43.524 42.059 0.087 0.000 1.232 219 L HN 0.300 nan 8.230 nan 0.000 0.413 220 L N 4.794 126.000 121.223 -0.029 0.000 2.307 220 L HA 0.577 4.918 4.340 0.001 0.000 0.284 220 L C -0.323 176.595 176.870 0.081 0.000 1.023 220 L CA 0.063 54.928 54.840 0.041 0.000 0.810 220 L CB 1.774 43.859 42.059 0.043 0.000 1.231 220 L HN 0.627 nan 8.230 nan 0.000 0.423 221 Q N 3.065 122.937 119.800 0.120 0.000 2.330 221 Q HA 0.372 4.713 4.340 0.001 0.000 0.269 221 Q C -1.616 174.522 176.000 0.229 0.000 1.022 221 Q CA -0.592 55.262 55.803 0.085 0.000 0.796 221 Q CB 2.613 31.227 28.738 -0.207 0.000 1.271 221 Q HN 0.471 nan 8.270 nan 0.000 0.450 222 Y N 4.085 124.447 120.300 0.103 0.000 2.705 222 Y HA 0.270 4.820 4.550 0.001 0.000 0.355 222 Y C 0.196 176.134 175.900 0.062 0.000 1.039 222 Y CA -0.399 57.740 58.100 0.066 0.000 1.233 222 Y CB -0.117 38.334 38.460 -0.016 0.000 1.103 222 Y HN 0.683 nan 8.280 nan 0.000 0.624 223 V N 1.109 120.947 119.914 -0.127 0.000 0.686 223 V HA -0.515 3.605 4.120 0.001 0.000 0.092 223 V C 1.179 177.368 176.094 0.158 0.000 0.856 223 V CA 2.195 64.512 62.300 0.028 0.000 3.113 223 V CB -1.100 30.625 31.823 -0.163 0.000 0.236 223 V HN 0.773 nan 8.190 nan 0.000 0.173 224 D N 0.810 121.182 120.400 -0.047 0.000 2.363 224 D HA 0.157 4.798 4.640 0.001 0.000 0.214 224 D C -0.038 176.255 176.300 -0.012 0.000 1.093 224 D CA 0.341 54.282 54.000 -0.098 0.000 0.837 224 D CB -0.199 40.363 40.800 -0.397 0.000 0.948 224 D HN 0.698 nan 8.370 nan 0.000 0.507 225 D N 1.116 121.566 120.400 0.084 0.000 2.392 225 D HA 0.294 4.934 4.640 0.001 0.000 0.228 225 D C -0.044 176.440 176.300 0.307 0.000 1.074 225 D CA -0.340 53.768 54.000 0.181 0.000 0.838 225 D CB 1.985 42.880 40.800 0.158 0.000 1.067 225 D HN 0.142 nan 8.370 nan 0.000 0.511 226 L N 2.075 123.414 121.223 0.194 0.000 2.334 226 L HA 0.538 4.879 4.340 0.001 0.000 0.276 226 L C -0.529 176.253 176.870 -0.147 0.000 1.014 226 L CA -1.121 53.747 54.840 0.047 0.000 0.815 226 L CB 1.808 43.818 42.059 -0.083 0.000 1.268 226 L HN 0.096 nan 8.230 nan 0.000 0.428 227 L N 3.967 124.966 121.223 -0.373 0.000 2.372 227 L HA 0.575 4.916 4.340 0.001 0.000 0.274 227 L C -1.322 175.391 176.870 -0.263 0.000 0.988 227 L CA -0.364 54.123 54.840 -0.588 0.000 0.833 227 L CB 1.710 42.996 42.059 -1.289 0.000 1.236 227 L HN 0.465 nan 8.230 nan 0.000 0.410 228 L N 5.258 126.395 121.223 -0.144 0.000 2.296 228 L HA 0.926 5.267 4.340 0.001 0.000 0.286 228 L C -0.562 176.344 176.870 0.061 0.000 1.023 228 L CA -0.109 54.711 54.840 -0.033 0.000 0.812 228 L CB 1.466 43.507 42.059 -0.030 0.000 1.223 228 L HN 0.777 nan 8.230 nan 0.000 0.421 229 A N 4.237 127.121 122.820 0.107 0.000 2.355 229 A HA 0.978 5.298 4.320 0.001 0.000 0.317 229 A C -0.842 176.920 177.584 0.297 0.000 1.094 229 A CA 0.031 52.193 52.037 0.209 0.000 0.764 229 A CB 1.347 20.491 19.000 0.241 0.000 1.230 229 A HN 1.051 nan 8.150 nan 0.000 0.448 230 A N 1.054 124.041 122.820 0.278 0.000 2.485 230 A HA 0.760 5.081 4.320 0.001 0.000 0.292 230 A C 0.708 178.317 177.584 0.042 0.000 1.147 230 A CA 0.137 52.313 52.037 0.233 0.000 0.750 230 A CB 0.562 19.627 19.000 0.108 0.000 1.331 230 A HN 0.720 nan 8.150 nan 0.000 0.419 231 T N 0.770 115.217 114.554 -0.179 0.000 2.939 231 T HA 0.120 4.471 4.350 0.001 0.000 0.254 231 T C 0.966 175.701 174.700 0.059 0.000 1.041 231 T CA 1.493 63.488 62.100 -0.175 0.000 1.142 231 T CB -0.230 68.468 68.868 -0.284 0.000 0.874 231 T HN 1.043 nan 8.240 nan 0.000 0.452 232 S N 0.423 116.037 115.700 -0.143 0.000 2.566 232 S HA 0.459 4.929 4.470 0.001 0.000 0.298 232 S C 0.691 174.702 174.600 -0.983 0.000 1.083 232 S CA -0.868 57.062 58.200 -0.449 0.000 0.978 232 S CB 2.604 65.640 63.200 -0.273 0.000 1.073 232 S HN 0.294 nan 8.310 nan 0.000 0.491 233 E N 0.144 119.214 120.200 -1.884 0.000 2.130 233 E HA -0.214 4.137 4.350 0.001 0.000 0.196 233 E C 1.641 177.851 176.600 -0.649 0.000 0.998 233 E CA 1.377 56.719 56.400 -1.764 0.000 0.806 233 E CB -0.172 28.404 29.700 -1.872 0.000 0.738 233 E HN 0.668 nan 8.360 nan 0.000 0.459 234 L N 1.432 122.379 121.223 -0.460 0.000 1.994 234 L HA -0.183 4.157 4.340 0.001 0.000 0.208 234 L C 1.643 178.437 176.870 -0.127 0.000 1.071 234 L CA 2.230 56.943 54.840 -0.212 0.000 0.745 234 L CB -0.585 41.377 42.059 -0.162 0.000 0.892 234 L HN 0.060 nan 8.230 nan 0.000 0.431 235 D N -0.995 119.318 120.400 -0.146 0.000 2.123 235 D HA -0.250 4.390 4.640 0.001 0.000 0.196 235 D C 2.388 178.680 176.300 -0.015 0.000 0.992 235 D CA 1.596 55.561 54.000 -0.058 0.000 0.833 235 D CB -0.759 40.006 40.800 -0.058 0.000 0.954 235 D HN 0.545 nan 8.370 nan 0.000 0.455 236 C N 0.567 119.838 119.300 -0.049 0.000 2.425 236 C HA -0.105 4.355 4.460 0.001 0.000 0.277 236 C C 2.526 177.565 174.990 0.081 0.000 1.280 236 C CA 0.770 59.806 59.018 0.030 0.000 1.744 236 C CB -0.964 26.818 27.740 0.069 0.000 1.989 236 C HN 0.313 nan 8.230 nan 0.000 0.491 237 Q N -0.295 119.564 119.800 0.100 0.000 1.990 237 Q HA -0.220 4.121 4.340 0.001 0.000 0.200 237 Q C 2.374 178.578 176.000 0.340 0.000 0.980 237 Q CA 1.841 57.836 55.803 0.319 0.000 0.832 237 Q CB -0.268 28.599 28.738 0.215 0.000 0.897 237 Q HN 0.728 nan 8.270 nan 0.000 0.427 238 Q N -0.346 119.555 119.800 0.168 0.000 2.124 238 Q HA -0.115 4.226 4.340 0.001 0.000 0.202 238 Q C 2.112 178.196 176.000 0.141 0.000 0.977 238 Q CA 1.159 57.052 55.803 0.149 0.000 0.850 238 Q CB -0.225 28.568 28.738 0.092 0.000 0.901 238 Q HN 0.473 nan 8.270 nan 0.000 0.429 239 G N 0.194 109.049 108.800 0.092 0.000 2.402 239 G HA2 -0.234 3.727 3.960 0.001 0.000 0.216 239 G HA3 -0.234 3.727 3.960 0.001 0.000 0.216 239 G C 1.389 176.326 174.900 0.062 0.000 1.162 239 G CA 1.248 46.361 45.100 0.021 0.000 0.777 239 G HN 0.249 nan 8.290 nan 0.000 0.539 240 T N 0.618 115.225 114.554 0.087 0.000 2.821 240 T HA -0.057 4.293 4.350 0.001 0.000 0.267 240 T C 2.493 177.216 174.700 0.038 0.000 1.046 240 T CA 0.956 63.059 62.100 0.006 0.000 1.139 240 T CB -0.119 68.670 68.868 -0.132 0.000 0.871 240 T HN 0.249 nan 8.240 nan 0.000 0.454 241 R N 1.045 121.711 120.500 0.276 0.000 2.081 241 R HA -0.001 4.340 4.340 0.001 0.000 0.235 241 R C 2.808 179.033 176.300 -0.126 0.000 1.131 241 R CA 1.390 57.546 56.100 0.094 0.000 0.960 241 R CB -0.510 30.036 30.300 0.411 0.000 0.856 241 R HN 0.363 nan 8.270 nan 0.000 0.436 242 A N 1.271 124.130 122.820 0.064 0.000 1.930 242 A HA -0.137 4.183 4.320 0.001 0.000 0.217 242 A C 2.093 179.724 177.584 0.079 0.000 1.175 242 A CA 0.963 53.090 52.037 0.149 0.000 0.627 242 A CB -0.366 18.774 19.000 0.234 0.000 0.815 242 A HN 0.224 nan 8.150 nan 0.000 0.443 243 L N -0.285 120.879 121.223 -0.097 0.000 2.056 243 L HA -0.025 4.315 4.340 0.001 0.000 0.207 243 L C 2.212 178.827 176.870 -0.426 0.000 1.078 243 L CA 1.556 56.100 54.840 -0.494 0.000 0.749 243 L CB -0.548 41.163 42.059 -0.580 0.000 0.901 243 L HN 0.379 nan 8.230 nan 0.000 0.433 244 L N -0.841 120.101 121.223 -0.469 0.000 2.046 244 L HA -0.210 4.131 4.340 0.001 0.000 0.208 244 L C 2.650 179.268 176.870 -0.421 0.000 1.077 244 L CA 1.421 55.908 54.840 -0.587 0.000 0.747 244 L CB -0.613 40.908 42.059 -0.897 0.000 0.896 244 L HN 0.371 nan 8.230 nan 0.000 0.432 245 Q N -0.054 119.538 119.800 -0.347 0.000 2.084 245 Q HA -0.176 4.164 4.340 0.001 0.000 0.202 245 Q C 2.045 178.040 176.000 -0.009 0.000 0.978 245 Q CA 2.512 58.298 55.803 -0.029 0.000 0.844 245 Q CB -0.373 28.442 28.738 0.128 0.000 0.898 245 Q HN 0.365 nan 8.270 nan 0.000 0.426 246 T N 0.802 115.333 114.554 -0.038 0.000 2.737 246 T HA -0.073 4.277 4.350 0.001 0.000 0.265 246 T C 1.751 176.434 174.700 -0.028 0.000 1.038 246 T CA 1.351 63.449 62.100 -0.003 0.000 1.144 246 T CB -0.301 68.565 68.868 -0.002 0.000 0.866 246 T HN 0.220 nan 8.240 nan 0.000 0.434 247 L N 0.721 121.876 121.223 -0.113 0.000 2.042 247 L HA -0.055 4.286 4.340 0.001 0.000 0.210 247 L C 3.019 179.906 176.870 0.028 0.000 1.076 247 L CA 1.469 56.290 54.840 -0.032 0.000 0.749 247 L CB -1.040 40.928 42.059 -0.151 0.000 0.893 247 L HN 0.372 nan 8.230 nan 0.000 0.432 248 G N -0.251 108.520 108.800 -0.048 0.000 2.421 248 G HA2 -0.276 3.684 3.960 0.001 0.000 0.216 248 G HA3 -0.276 3.684 3.960 0.001 0.000 0.216 248 G C 1.313 176.221 174.900 0.014 0.000 1.171 248 G CA 1.102 46.191 45.100 -0.018 0.000 0.775 248 G HN 0.477 nan 8.290 nan 0.000 0.543 249 N N 0.021 118.737 118.700 0.028 0.000 2.223 249 N HA 0.009 4.749 4.740 0.001 0.000 0.185 249 N C 2.096 177.617 175.510 0.019 0.000 1.016 249 N CA 0.404 53.474 53.050 0.033 0.000 0.863 249 N CB -0.132 38.385 38.487 0.050 0.000 0.983 249 N HN 0.240 nan 8.380 nan 0.000 0.429 250 L N -0.528 120.716 121.223 0.036 0.000 2.291 250 L HA 0.055 4.395 4.340 0.001 0.000 0.214 250 L C 1.365 178.141 176.870 -0.156 0.000 1.120 250 L CA 0.614 55.463 54.840 0.014 0.000 0.799 250 L CB -0.084 42.083 42.059 0.181 0.000 0.925 250 L HN 0.344 nan 8.230 nan 0.000 0.446 251 G N -1.991 106.726 108.800 -0.139 0.000 2.154 251 G HA2 -0.236 3.724 3.960 0.001 0.000 0.186 251 G HA3 -0.236 3.724 3.960 0.001 0.000 0.186 251 G C -0.158 174.572 174.900 -0.283 0.000 1.000 251 G CA -0.643 44.327 45.100 -0.217 0.000 0.664 251 G HN 0.146 nan 8.290 nan 0.000 0.513 252 Y N 0.413 120.721 120.300 0.013 0.000 2.432 252 Y HA 0.846 5.396 4.550 0.001 0.000 0.322 252 Y C 0.961 176.851 175.900 -0.017 0.000 1.246 252 Y CA -0.754 57.361 58.100 0.026 0.000 1.268 252 Y CB 0.902 39.376 38.460 0.023 0.000 1.276 252 Y HN -0.004 nan 8.280 nan 0.000 0.499 253 R N 1.021 121.616 120.500 0.158 0.000 2.538 253 R HA 0.692 5.033 4.340 0.001 0.000 0.292 253 R C -1.146 175.180 176.300 0.043 0.000 1.008 253 R CA -1.061 55.077 56.100 0.064 0.000 0.896 253 R CB 1.739 32.089 30.300 0.083 0.000 1.187 253 R HN 0.766 nan 8.270 nan 0.000 0.440 254 A N 1.366 124.172 122.820 -0.024 0.000 2.295 254 A HA 0.461 4.781 4.320 0.001 0.000 0.318 254 A C 0.001 177.752 177.584 0.278 0.000 1.134 254 A CA -0.424 51.630 52.037 0.028 0.000 0.827 254 A CB 1.218 20.115 19.000 -0.173 0.000 1.136 254 A HN 0.545 nan 8.150 nan 0.000 0.493 255 S N 0.862 116.716 115.700 0.256 0.000 2.448 255 S HA 0.398 4.869 4.470 0.001 0.000 0.279 255 S C 1.199 175.994 174.600 0.326 0.000 1.195 255 S CA -0.070 58.281 58.200 0.251 0.000 1.051 255 S CB 0.394 63.660 63.200 0.110 0.000 0.948 255 S HN 1.245 nan 8.310 nan 0.000 0.493 256 A N 5.567 128.523 122.820 0.226 0.000 1.930 256 A HA -0.012 4.309 4.320 0.001 0.000 0.217 256 A C 2.039 179.501 177.584 -0.204 0.000 1.175 256 A CA 1.636 53.477 52.037 -0.327 0.000 0.627 256 A CB -0.563 18.087 19.000 -0.583 0.000 0.815 256 A HN 0.788 nan 8.150 nan 0.000 0.443 257 K N 0.617 120.972 120.400 -0.075 0.000 2.032 257 K HA -0.125 4.195 4.320 0.001 0.000 0.209 257 K C 1.575 178.152 176.600 -0.037 0.000 1.048 257 K CA 2.128 58.382 56.287 -0.055 0.000 0.927 257 K CB -0.259 32.228 32.500 -0.021 0.000 0.712 257 K HN 0.453 nan 8.250 nan 0.000 0.441 258 K N 0.062 120.460 120.400 -0.003 0.000 2.426 258 K HA 0.238 4.558 4.320 0.001 0.000 0.193 258 K C 0.062 176.673 176.600 0.019 0.000 1.028 258 K CA 0.243 56.535 56.287 0.007 0.000 1.047 258 K CB 0.372 32.882 32.500 0.017 0.000 0.821 258 K HN 0.190 nan 8.250 nan 0.000 0.513 259 A N 2.155 124.992 122.820 0.027 0.000 2.546 259 A HA -0.029 4.291 4.320 0.001 0.000 0.243 259 A C -0.378 177.196 177.584 -0.016 0.000 1.063 259 A CA 0.340 52.406 52.037 0.048 0.000 0.757 259 A CB 0.042 19.104 19.000 0.103 0.000 0.991 259 A HN 0.254 nan 8.150 nan 0.000 0.503 260 Q N 1.987 121.780 119.800 -0.011 0.000 2.381 260 Q HA 0.497 4.838 4.340 0.001 0.000 0.263 260 Q C -1.085 174.878 176.000 -0.062 0.000 1.030 260 Q CA 0.043 55.831 55.803 -0.025 0.000 0.772 260 Q CB 1.595 30.336 28.738 0.004 0.000 1.232 260 Q HN 0.729 nan 8.270 nan 0.000 0.476 261 I N 1.069 121.566 120.570 -0.121 0.000 2.354 261 I HA 0.193 4.363 4.170 0.001 0.000 0.292 261 I C 0.166 176.231 176.117 -0.087 0.000 0.989 261 I CA -0.911 60.252 61.300 -0.230 0.000 1.188 261 I CB 1.605 39.252 38.000 -0.588 0.000 1.342 261 I HN 0.770 nan 8.210 nan 0.000 0.457 262 C N 4.712 123.998 119.300 -0.022 0.000 3.563 262 C HA -0.157 4.303 4.460 0.001 0.000 0.284 262 C C 0.686 175.845 174.990 0.281 0.000 1.356 262 C CA 0.214 59.339 59.018 0.177 0.000 2.166 262 C CB -2.684 25.166 27.740 0.183 0.000 1.399 262 C HN 0.665 nan 8.230 nan 0.000 0.583 263 Q N 0.143 120.042 119.800 0.165 0.000 2.204 263 Q HA 0.366 4.707 4.340 0.001 0.000 0.254 263 Q C 1.066 177.033 176.000 -0.055 0.000 0.981 263 Q CA -0.445 55.409 55.803 0.085 0.000 0.897 263 Q CB 0.935 29.709 28.738 0.061 0.000 1.273 263 Q HN 0.460 nan 8.270 nan 0.000 0.464 264 K N 0.236 120.517 120.400 -0.200 0.000 2.314 264 K HA 0.029 4.349 4.320 0.001 0.000 0.198 264 K C 0.382 176.939 176.600 -0.071 0.000 1.045 264 K CA 0.451 56.509 56.287 -0.382 0.000 0.988 264 K CB 0.690 32.929 32.500 -0.435 0.000 0.783 264 K HN 0.537 nan 8.250 nan 0.000 0.484 265 Q N 0.900 120.712 119.800 0.019 0.000 2.305 265 Q HA 0.373 4.714 4.340 0.001 0.000 0.271 265 Q C -1.445 174.595 176.000 0.067 0.000 1.046 265 Q CA -0.562 55.282 55.803 0.068 0.000 0.798 265 Q CB 2.117 30.863 28.738 0.013 0.000 1.286 265 Q HN -0.053 nan 8.270 nan 0.000 0.435 266 V N -0.186 119.755 119.914 0.046 0.000 3.188 266 V HA 0.644 4.764 4.120 0.001 0.000 0.305 266 V C -1.514 174.581 176.094 0.002 0.000 1.232 266 V CA -1.135 61.178 62.300 0.021 0.000 1.043 266 V CB 2.166 34.007 31.823 0.029 0.000 1.068 266 V HN 0.750 nan 8.190 nan 0.000 0.439 267 K N 2.005 122.421 120.400 0.027 0.000 2.263 267 K HA 0.596 4.917 4.320 0.001 0.000 0.272 267 K C -1.854 174.814 176.600 0.114 0.000 1.033 267 K CA -0.421 55.891 56.287 0.042 0.000 0.884 267 K CB 1.503 34.012 32.500 0.015 0.000 1.107 267 K HN 0.772 nan 8.250 nan 0.000 0.460 268 Y N 3.348 123.620 120.300 -0.047 0.000 2.386 268 Y HA 0.199 4.750 4.550 0.001 0.000 0.334 268 Y C 0.047 175.947 175.900 0.001 0.000 1.002 268 Y CA -1.134 56.937 58.100 -0.048 0.000 1.068 268 Y CB 0.797 39.196 38.460 -0.103 0.000 1.203 268 Y HN 0.607 nan 8.280 nan 0.000 0.443 269 L N 6.381 127.307 121.223 -0.494 0.000 3.678 269 L HA -0.339 4.001 4.340 0.001 0.000 0.425 269 L C 1.123 177.873 176.870 -0.200 0.000 1.240 269 L CA 1.203 55.770 54.840 -0.456 0.000 0.876 269 L CB -1.710 39.930 42.059 -0.697 0.000 1.766 269 L HN 1.203 nan 8.230 nan 0.000 0.917 270 G N -2.531 106.165 108.800 -0.173 0.000 2.205 270 G HA2 -0.348 3.612 3.960 0.001 0.000 0.261 270 G HA3 -0.348 3.612 3.960 0.001 0.000 0.261 270 G C 0.029 174.759 174.900 -0.283 0.000 0.980 270 G CA 0.519 45.480 45.100 -0.231 0.000 0.632 270 G HN 0.451 nan 8.290 nan 0.000 0.533 271 Y N -1.191 119.036 120.300 -0.122 0.000 2.432 271 Y HA 0.694 5.244 4.550 0.001 0.000 0.322 271 Y C 0.359 176.215 175.900 -0.073 0.000 1.246 271 Y CA -1.039 57.005 58.100 -0.093 0.000 1.268 271 Y CB 1.524 39.921 38.460 -0.105 0.000 1.276 271 Y HN 0.154 nan 8.280 nan 0.000 0.499 272 L N 3.126 124.413 121.223 0.107 0.000 2.337 272 L HA 0.455 4.796 4.340 0.001 0.000 0.269 272 L C -1.718 175.157 176.870 0.007 0.000 1.018 272 L CA -0.588 54.272 54.840 0.033 0.000 0.876 272 L CB 0.100 42.165 42.059 0.011 0.000 1.236 272 L HN 0.411 nan 8.230 nan 0.000 0.436 273 L N 5.379 126.562 121.223 -0.066 0.000 2.325 273 L HA 0.440 4.781 4.340 0.001 0.000 0.284 273 L C 0.075 176.915 176.870 -0.049 0.000 1.089 273 L CA 0.423 55.157 54.840 -0.176 0.000 0.836 273 L CB 0.314 42.034 42.059 -0.566 0.000 1.184 273 L HN 0.551 nan 8.230 nan 0.000 0.444 274 K N 3.074 123.485 120.400 0.017 0.000 2.581 274 K HA 0.336 4.656 4.320 0.001 0.000 0.249 274 K C -0.189 176.441 176.600 0.050 0.000 0.966 274 K CA -0.366 55.954 56.287 0.056 0.000 0.811 274 K CB 0.915 33.425 32.500 0.016 0.000 1.223 274 K HN 0.619 nan 8.250 nan 0.000 0.438 275 E N 1.996 122.225 120.200 0.048 0.000 3.370 275 E HA -0.271 4.079 4.350 0.001 0.000 0.291 275 E C 0.478 177.102 176.600 0.041 0.000 0.916 275 E CA 0.863 57.268 56.400 0.008 0.000 0.981 275 E CB -1.383 28.312 29.700 -0.009 0.000 1.498 275 E HN 1.147 nan 8.360 nan 0.000 0.452 276 G N -0.483 108.382 108.800 0.109 0.000 2.141 276 G HA2 -0.285 3.675 3.960 0.001 0.000 0.231 276 G HA3 -0.285 3.675 3.960 0.001 0.000 0.231 276 G C -0.022 174.892 174.900 0.024 0.000 0.984 276 G CA 0.227 45.386 45.100 0.099 0.000 0.660 276 G HN 0.113 nan 8.290 nan 0.000 0.525 277 Q N 0.143 119.949 119.800 0.010 0.000 2.230 277 Q HA 0.720 5.060 4.340 0.001 0.000 0.248 277 Q C 1.096 177.074 176.000 -0.037 0.000 0.915 277 Q CA -0.209 55.587 55.803 -0.011 0.000 0.900 277 Q CB 1.227 29.967 28.738 0.003 0.000 1.229 277 Q HN 0.574 nan 8.270 nan 0.000 0.439 278 R N 0.000 120.473 120.500 -0.045 0.000 2.786 278 R HA 0.000 4.340 4.340 0.001 0.000 0.208 278 R CA 0.000 56.061 56.100 -0.065 0.000 0.921 278 R CB 0.000 30.356 30.300 0.093 0.000 0.687 278 R HN 0.000 nan 8.270 nan 0.000 0.535