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 2fvs_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 0.000 174.654 174.700 -0.077 0.000 1.109 24 T CA 0.000 62.036 62.100 -0.107 0.000 1.349 24 T CB 0.000 68.786 68.868 -0.137 0.000 0.612 25 W N 0.937 122.276 121.300 0.065 0.000 2.332 25 W HA 0.166 4.826 4.660 0.001 0.000 0.321 25 W C 2.138 178.821 176.519 0.273 0.000 1.219 25 W CA 0.879 58.364 57.345 0.234 0.000 1.277 25 W CB -0.359 29.265 29.460 0.273 0.000 1.161 25 W HN 0.414 nan 8.180 nan 0.000 0.476 26 L N 0.630 121.952 121.223 0.165 0.000 2.651 26 L HA -0.164 4.176 4.340 0.001 0.000 0.236 26 L C 1.490 178.431 176.870 0.119 0.000 1.173 26 L CA 0.992 55.755 54.840 -0.129 0.000 0.843 26 L CB -0.213 41.629 42.059 -0.361 0.000 0.964 26 L HN -0.078 nan 8.230 nan 0.000 0.454 27 S N -1.556 114.218 115.700 0.124 0.000 2.566 27 S HA 0.040 4.511 4.470 0.001 0.000 0.234 27 S C 1.254 175.842 174.600 -0.020 0.000 1.075 27 S CA 0.116 58.341 58.200 0.040 0.000 0.926 27 S CB 0.078 63.263 63.200 -0.026 0.000 0.811 27 S HN 0.442 nan 8.310 nan 0.000 0.518 28 D N 0.900 121.207 120.400 -0.156 0.000 2.224 28 D HA 0.042 4.683 4.640 0.001 0.000 0.205 28 D C -0.411 175.521 176.300 -0.613 0.000 0.965 28 D CA 0.939 54.638 54.000 -0.501 0.000 0.852 28 D CB 0.007 40.265 40.800 -0.902 0.000 0.947 28 D HN 0.356 nan 8.370 nan 0.000 0.494 29 F N -0.556 119.547 119.950 0.256 0.000 2.597 29 F HA 0.309 4.836 4.527 0.001 0.000 0.336 29 F C -1.842 174.105 175.800 0.244 0.000 1.432 29 F CA -2.159 55.955 58.000 0.190 0.000 1.120 29 F CB 1.389 40.463 39.000 0.122 0.000 1.253 29 F HN -0.209 nan 8.300 nan 0.000 0.546 30 P HA -0.244 nan 4.420 nan 0.000 0.216 30 P C 1.708 179.157 177.300 0.249 0.000 1.150 30 P CA 1.399 64.683 63.100 0.306 0.000 0.843 30 P CB 0.206 32.009 31.700 0.172 0.000 0.787 31 Q N -0.682 119.222 119.800 0.172 0.000 2.436 31 Q HA -0.037 4.304 4.340 0.001 0.000 0.209 31 Q C 1.636 177.660 176.000 0.040 0.000 0.965 31 Q CA 1.073 56.938 55.803 0.103 0.000 0.910 31 Q CB -0.363 28.425 28.738 0.084 0.000 0.980 31 Q HN 0.127 nan 8.270 nan 0.000 0.491 32 A N -0.418 122.380 122.820 -0.037 0.000 2.095 32 A HA 0.092 4.412 4.320 0.001 0.000 0.212 32 A C -0.333 177.036 177.584 -0.358 0.000 1.162 32 A CA -0.326 51.541 52.037 -0.283 0.000 0.753 32 A CB -0.037 18.646 19.000 -0.529 0.000 0.840 32 A HN 0.415 nan 8.150 nan 0.000 0.468 33 W N -1.106 120.258 121.300 0.106 0.000 2.417 33 W HA 0.560 5.221 4.660 0.001 0.000 0.317 33 W C 1.223 177.782 176.519 0.066 0.000 1.121 33 W CA -0.302 57.092 57.345 0.082 0.000 1.208 33 W CB 1.314 30.831 29.460 0.096 0.000 1.253 33 W HN 0.158 nan 8.180 nan 0.000 0.533 34 A N 1.969 124.960 122.820 0.285 0.000 2.024 34 A HA -0.221 4.099 4.320 0.001 0.000 0.220 34 A C 1.639 179.321 177.584 0.163 0.000 1.164 34 A CA 1.720 53.864 52.037 0.177 0.000 0.643 34 A CB -0.251 18.832 19.000 0.138 0.000 0.806 34 A HN 0.754 nan 8.150 nan 0.000 0.451 35 E N -0.856 119.461 120.200 0.194 0.000 2.230 35 E HA -0.030 4.320 4.350 0.001 0.000 0.192 35 E C 1.557 178.235 176.600 0.129 0.000 0.987 35 E CA 1.377 57.855 56.400 0.129 0.000 0.841 35 E CB -0.028 29.724 29.700 0.087 0.000 0.783 35 E HN 0.732 nan 8.360 nan 0.000 0.481 36 T N -4.055 110.612 114.554 0.188 0.000 3.200 36 T HA 0.365 4.716 4.350 0.001 0.000 0.284 36 T C 1.172 175.966 174.700 0.156 0.000 1.009 36 T CA 0.032 62.229 62.100 0.162 0.000 0.907 36 T CB 0.837 69.818 68.868 0.188 0.000 1.120 36 T HN 0.112 nan 8.240 nan 0.000 0.534 37 G N 0.107 108.996 108.800 0.147 0.000 3.443 37 G HA2 0.567 4.527 3.960 0.001 0.000 0.252 37 G HA3 0.567 4.527 3.960 0.001 0.000 0.252 37 G C 0.792 175.742 174.900 0.082 0.000 1.015 37 G CA 0.097 45.264 45.100 0.111 0.000 0.891 37 G HN 1.003 nan 8.290 nan 0.000 0.510 38 G N 0.273 109.123 108.800 0.083 0.000 2.846 38 G HA2 0.066 4.026 3.960 0.001 0.000 0.660 38 G HA3 0.066 4.026 3.960 0.001 0.000 0.660 38 G C 0.048 174.989 174.900 0.069 0.000 1.464 38 G CA -0.100 45.040 45.100 0.067 0.000 0.891 38 G HN 0.955 nan 8.290 nan 0.000 0.552 39 M N 1.112 120.753 119.600 0.067 0.000 2.245 39 M HA 0.494 4.974 4.480 0.001 0.000 0.335 39 M C 1.200 177.539 176.300 0.064 0.000 1.155 39 M CA 1.138 56.486 55.300 0.080 0.000 1.055 39 M CB 0.057 32.707 32.600 0.083 0.000 1.670 39 M HN 1.640 nan 8.290 nan 0.000 0.447 40 G N 4.184 113.029 108.800 0.074 0.000 2.547 40 G HA2 0.625 4.585 3.960 0.001 0.000 0.291 40 G HA3 0.625 4.585 3.960 0.001 0.000 0.291 40 G C -1.606 173.304 174.900 0.017 0.000 1.211 40 G CA -0.802 44.319 45.100 0.034 0.000 0.950 40 G HN 0.945 nan 8.290 nan 0.000 0.504 41 L N -0.287 120.900 121.223 -0.061 0.000 2.830 41 L HA 0.520 4.860 4.340 0.001 0.000 0.259 41 L C -0.088 176.669 176.870 -0.188 0.000 0.943 41 L CA -0.889 53.909 54.840 -0.070 0.000 0.997 41 L CB 1.395 43.435 42.059 -0.032 0.000 1.427 41 L HN 0.713 nan 8.230 nan 0.000 0.456 42 A N 4.151 126.827 122.820 -0.239 0.000 2.785 42 A HA 0.347 4.668 4.320 0.001 0.000 0.294 42 A C 1.250 178.745 177.584 -0.149 0.000 1.597 42 A CA 0.215 52.042 52.037 -0.350 0.000 1.283 42 A CB -0.101 18.725 19.000 -0.290 0.000 1.088 42 A HN 0.976 nan 8.150 nan 0.000 0.568 43 V N 1.101 120.938 119.914 -0.129 0.000 2.568 43 V HA -0.208 3.913 4.120 0.001 0.000 0.253 43 V C 1.804 177.880 176.094 -0.030 0.000 1.072 43 V CA 1.776 64.041 62.300 -0.059 0.000 1.084 43 V CB -0.798 30.997 31.823 -0.046 0.000 0.676 43 V HN 0.782 nan 8.190 nan 0.000 0.469 44 R N -0.101 120.381 120.500 -0.029 0.000 2.297 44 R HA 0.219 4.559 4.340 0.001 0.000 0.197 44 R C 0.320 176.625 176.300 0.008 0.000 0.943 44 R CA 0.054 56.153 56.100 -0.000 0.000 1.038 44 R CB -0.163 30.146 30.300 0.015 0.000 0.957 44 R HN 0.544 nan 8.270 nan 0.000 0.484 45 Q N 0.966 120.768 119.800 0.003 0.000 2.296 45 Q HA 0.381 4.722 4.340 0.001 0.000 0.257 45 Q C -0.361 175.654 176.000 0.024 0.000 0.942 45 Q CA -0.334 55.480 55.803 0.018 0.000 0.939 45 Q CB 1.725 30.479 28.738 0.027 0.000 1.198 45 Q HN 0.087 nan 8.270 nan 0.000 0.429 46 A N 5.098 127.933 122.820 0.025 0.000 2.483 46 A HA 0.348 4.669 4.320 0.001 0.000 0.238 46 A C -1.931 175.682 177.584 0.048 0.000 1.070 46 A CA -0.863 51.193 52.037 0.031 0.000 0.770 46 A CB -0.448 18.561 19.000 0.016 0.000 1.008 46 A HN 0.440 nan 8.150 nan 0.000 0.497 47 P HA 0.117 nan 4.420 nan 0.000 0.264 47 P C -0.638 176.724 177.300 0.102 0.000 1.193 47 P CA 0.335 63.506 63.100 0.118 0.000 0.763 47 P CB 0.244 32.066 31.700 0.204 0.000 0.810 48 L N 4.513 125.797 121.223 0.101 0.000 2.410 48 L HA 0.193 4.534 4.340 0.001 0.000 0.273 48 L C 0.576 177.506 176.870 0.100 0.000 1.152 48 L CA 0.119 55.009 54.840 0.084 0.000 0.855 48 L CB -0.034 42.077 42.059 0.087 0.000 1.129 48 L HN 0.274 nan 8.230 nan 0.000 0.463 49 I N 4.567 125.165 120.570 0.046 0.000 2.354 49 I HA 0.270 4.441 4.170 0.001 0.000 0.292 49 I C -0.313 175.836 176.117 0.053 0.000 0.989 49 I CA -0.565 60.756 61.300 0.035 0.000 1.188 49 I CB 1.842 39.808 38.000 -0.057 0.000 1.342 49 I HN 0.343 nan 8.210 nan 0.000 0.457 50 I N 7.977 128.578 120.570 0.052 0.000 2.307 50 I HA 0.335 4.506 4.170 0.001 0.000 0.287 50 I C -2.149 173.987 176.117 0.033 0.000 1.054 50 I CA -2.529 58.809 61.300 0.063 0.000 1.218 50 I CB 0.212 38.212 38.000 0.001 0.000 1.398 50 I HN 0.219 nan 8.210 nan 0.000 0.475 51 P HA 0.345 nan 4.420 nan 0.000 0.276 51 P C -0.311 177.017 177.300 0.047 0.000 1.230 51 P CA -0.267 62.859 63.100 0.043 0.000 0.776 51 P CB 0.888 32.615 31.700 0.044 0.000 0.888 52 L N 2.294 123.543 121.223 0.043 0.000 2.375 52 L HA 0.398 4.738 4.340 0.001 0.000 0.268 52 L C 0.882 177.792 176.870 0.067 0.000 1.058 52 L CA -1.060 53.815 54.840 0.059 0.000 0.803 52 L CB 0.829 42.940 42.059 0.087 0.000 1.212 52 L HN 0.271 nan 8.230 nan 0.000 0.451 53 K N 0.463 120.909 120.400 0.075 0.000 2.319 53 K HA 0.120 4.441 4.320 0.001 0.000 0.265 53 K C 0.946 177.583 176.600 0.062 0.000 1.000 53 K CA 0.149 56.474 56.287 0.064 0.000 0.943 53 K CB 0.822 33.361 32.500 0.065 0.000 0.950 53 K HN 0.734 nan 8.250 nan 0.000 0.485 54 A N 1.688 124.537 122.820 0.047 0.000 1.997 54 A HA -0.183 4.138 4.320 0.001 0.000 0.221 54 A C 1.839 179.448 177.584 0.041 0.000 1.172 54 A CA 2.337 54.399 52.037 0.041 0.000 0.645 54 A CB -0.797 18.222 19.000 0.031 0.000 0.813 54 A HN 0.865 nan 8.150 nan 0.000 0.454 55 T N -3.296 111.284 114.554 0.044 0.000 3.105 55 T HA 0.310 4.660 4.350 0.001 0.000 0.253 55 T C 0.484 175.212 174.700 0.046 0.000 1.047 55 T CA 0.341 62.463 62.100 0.037 0.000 0.944 55 T CB -0.144 68.742 68.868 0.030 0.000 1.016 55 T HN 0.130 nan 8.240 nan 0.000 0.544 56 S N 2.514 118.259 115.700 0.074 0.000 2.549 56 S HA 0.446 4.916 4.470 0.001 0.000 0.283 56 S C 0.114 174.759 174.600 0.075 0.000 1.320 56 S CA -0.316 57.949 58.200 0.108 0.000 1.058 56 S CB 0.640 63.955 63.200 0.190 0.000 0.882 56 S HN 0.554 nan 8.310 nan 0.000 0.498 57 T N 4.459 119.010 114.554 -0.006 0.000 2.893 57 T HA 0.459 4.809 4.350 0.001 0.000 0.291 57 T C -2.749 171.665 174.700 -0.476 0.000 1.028 57 T CA -1.474 60.537 62.100 -0.150 0.000 0.995 57 T CB 1.547 70.336 68.868 -0.131 0.000 1.051 57 T HN 0.202 nan 8.240 nan 0.000 0.470 58 P HA 0.171 nan 4.420 nan 0.000 0.264 58 P C -1.043 175.674 177.300 -0.972 0.000 1.183 58 P CA -0.235 61.797 63.100 -1.780 0.000 0.763 58 P CB 0.449 31.337 31.700 -1.354 0.000 0.807 59 V N 3.303 122.718 119.914 -0.831 0.000 2.444 59 V HA 0.425 4.545 4.120 0.001 0.000 0.294 59 V C -0.474 175.570 176.094 -0.084 0.000 1.022 59 V CA -0.263 61.891 62.300 -0.243 0.000 0.850 59 V CB 1.624 33.436 31.823 -0.019 0.000 0.992 59 V HN 0.476 nan 8.190 nan 0.000 0.426 60 S N 7.764 123.421 115.700 -0.072 0.000 2.532 60 S HA 0.598 5.069 4.470 0.001 0.000 0.318 60 S C -0.530 174.081 174.600 0.019 0.000 1.083 60 S CA -0.582 57.614 58.200 -0.006 0.000 1.131 60 S CB 0.059 63.236 63.200 -0.038 0.000 0.973 60 S HN 0.627 nan 8.310 nan 0.000 0.468 61 I N 4.794 125.394 120.570 0.050 0.000 2.353 61 I HA 0.337 4.508 4.170 0.001 0.000 0.293 61 I C 0.634 176.752 176.117 0.002 0.000 0.992 61 I CA -0.942 60.380 61.300 0.037 0.000 1.268 61 I CB 0.968 39.001 38.000 0.054 0.000 1.387 61 I HN 0.316 nan 8.210 nan 0.000 0.478 62 K N 4.163 124.563 120.400 -0.001 0.000 2.414 62 K HA 0.002 4.322 4.320 0.001 0.000 0.272 62 K C -0.157 176.367 176.600 -0.126 0.000 0.993 62 K CA -0.038 56.237 56.287 -0.020 0.000 0.964 62 K CB 0.584 33.099 32.500 0.026 0.000 0.925 62 K HN 0.430 nan 8.250 nan 0.000 0.487 63 Q N 3.159 122.897 119.800 -0.103 0.000 2.314 63 Q HA 0.095 4.435 4.340 0.001 0.000 0.257 63 Q C -1.231 174.709 176.000 -0.099 0.000 0.975 63 Q CA -0.087 55.606 55.803 -0.182 0.000 0.933 63 Q CB 0.159 28.871 28.738 -0.043 0.000 1.195 63 Q HN 0.215 nan 8.270 nan 0.000 0.426 64 Y N 4.407 124.742 120.300 0.058 0.000 2.610 64 Y HA 0.210 4.761 4.550 0.001 0.000 0.332 64 Y C -1.660 174.257 175.900 0.028 0.000 1.201 64 Y CA -2.240 55.884 58.100 0.040 0.000 1.465 64 Y CB -0.643 37.843 38.460 0.043 0.000 1.283 64 Y HN 0.598 nan 8.280 nan 0.000 0.563 65 P HA 0.007 nan 4.420 nan 0.000 0.265 65 P C -0.477 176.870 177.300 0.078 0.000 1.187 65 P CA 0.104 63.250 63.100 0.076 0.000 0.766 65 P CB 0.434 32.166 31.700 0.053 0.000 0.820 66 M N 2.484 122.101 119.600 0.027 0.000 2.190 66 M HA 0.288 4.768 4.480 0.001 0.000 0.312 66 M C -0.105 176.182 176.300 -0.022 0.000 0.990 66 M CA -0.624 54.687 55.300 0.018 0.000 0.927 66 M CB 1.334 33.940 32.600 0.010 0.000 1.571 66 M HN 0.412 nan 8.290 nan 0.000 0.427 67 S N 3.020 118.710 115.700 -0.016 0.000 2.558 67 S HA -0.045 4.426 4.470 0.001 0.000 0.287 67 S C 0.789 175.352 174.600 -0.062 0.000 1.321 67 S CA 0.144 58.326 58.200 -0.031 0.000 1.048 67 S CB 1.033 64.222 63.200 -0.018 0.000 0.844 67 S HN 0.977 nan 8.310 nan 0.000 0.512 68 Q N 1.090 120.858 119.800 -0.053 0.000 2.112 68 Q HA -0.262 4.078 4.340 0.001 0.000 0.206 68 Q C 2.058 178.014 176.000 -0.074 0.000 0.987 68 Q CA 2.103 57.871 55.803 -0.058 0.000 0.858 68 Q CB -0.327 28.389 28.738 -0.037 0.000 0.905 68 Q HN 0.976 nan 8.270 nan 0.000 0.420 69 E N -0.373 119.782 120.200 -0.075 0.000 2.049 69 E HA -0.269 4.082 4.350 0.001 0.000 0.198 69 E C 1.842 178.257 176.600 -0.307 0.000 1.007 69 E CA 1.345 57.682 56.400 -0.105 0.000 0.809 69 E CB -0.263 29.415 29.700 -0.037 0.000 0.749 69 E HN 0.498 nan 8.360 nan 0.000 0.450 70 A N 1.316 123.888 122.820 -0.413 0.000 1.865 70 A HA -0.238 4.082 4.320 0.001 0.000 0.217 70 A C 2.224 179.602 177.584 -0.344 0.000 1.191 70 A CA 1.878 53.488 52.037 -0.712 0.000 0.623 70 A CB -0.703 18.089 19.000 -0.347 0.000 0.826 70 A HN 0.303 nan 8.150 nan 0.000 0.444 71 R N -1.105 119.314 120.500 -0.135 0.000 2.091 71 R HA -0.140 4.201 4.340 0.001 0.000 0.238 71 R C 1.842 178.198 176.300 0.093 0.000 1.136 71 R CA 1.626 57.732 56.100 0.011 0.000 0.959 71 R CB -0.392 29.853 30.300 -0.090 0.000 0.856 71 R HN 0.369 nan 8.270 nan 0.000 0.437 72 L N 0.053 121.281 121.223 0.008 0.000 2.093 72 L HA 0.025 4.365 4.340 0.001 0.000 0.208 72 L C 2.303 179.224 176.870 0.083 0.000 1.085 72 L CA 2.124 56.997 54.840 0.054 0.000 0.755 72 L CB -1.093 40.979 42.059 0.021 0.000 0.904 72 L HN 0.424 nan 8.230 nan 0.000 0.435 73 G N -1.034 107.770 108.800 0.007 0.000 2.408 73 G HA2 -0.179 3.782 3.960 0.001 0.000 0.217 73 G HA3 -0.179 3.782 3.960 0.001 0.000 0.217 73 G C 1.671 176.705 174.900 0.223 0.000 1.150 73 G CA 0.673 45.845 45.100 0.120 0.000 0.776 73 G HN 0.385 nan 8.290 nan 0.000 0.542 74 I N 0.002 120.678 120.570 0.176 0.000 2.584 74 I HA -0.013 4.158 4.170 0.001 0.000 0.255 74 I C 2.580 178.842 176.117 0.242 0.000 1.145 74 I CA 0.636 62.066 61.300 0.217 0.000 1.462 74 I CB -0.128 37.998 38.000 0.211 0.000 1.102 74 I HN 0.124 nan 8.210 nan 0.000 0.433 75 K N 1.564 122.151 120.400 0.310 0.000 2.052 75 K HA -0.233 4.087 4.320 0.001 0.000 0.215 75 K C -0.568 176.096 176.600 0.108 0.000 1.053 75 K CA 2.266 58.715 56.287 0.270 0.000 0.934 75 K CB -0.977 31.722 32.500 0.331 0.000 0.717 75 K HN 0.150 nan 8.250 nan 0.000 0.450 76 P HA -0.145 nan 4.420 nan 0.000 0.216 76 P C 0.552 177.801 177.300 -0.084 0.000 1.153 76 P CA 1.627 64.720 63.100 -0.012 0.000 0.858 76 P CB -0.068 31.596 31.700 -0.060 0.000 0.789 77 H N -1.232 117.834 119.070 -0.008 0.000 2.353 77 H HA -0.091 4.465 4.556 0.001 0.000 0.300 77 H C 1.923 177.199 175.328 -0.088 0.000 1.090 77 H CA 1.076 57.115 56.048 -0.014 0.000 1.327 77 H CB -0.983 28.791 29.762 0.020 0.000 1.383 77 H HN 0.039 nan 8.280 nan 0.000 0.508 78 I N 0.574 121.098 120.570 -0.078 0.000 2.163 78 I HA -0.246 3.925 4.170 0.001 0.000 0.243 78 I C 2.393 178.375 176.117 -0.226 0.000 1.085 78 I CA 1.345 62.463 61.300 -0.304 0.000 1.347 78 I CB -1.003 36.530 38.000 -0.778 0.000 1.044 78 I HN 0.296 nan 8.210 nan 0.000 0.408 79 Q N 1.329 121.042 119.800 -0.145 0.000 2.050 79 Q HA -0.218 4.122 4.340 0.001 0.000 0.202 79 Q C 2.398 178.352 176.000 -0.077 0.000 0.980 79 Q CA 1.845 57.596 55.803 -0.088 0.000 0.840 79 Q CB -0.413 28.306 28.738 -0.032 0.000 0.898 79 Q HN 0.365 nan 8.270 nan 0.000 0.424 80 R N -0.576 119.884 120.500 -0.065 0.000 2.091 80 R HA -0.122 4.219 4.340 0.001 0.000 0.238 80 R C 2.217 178.487 176.300 -0.050 0.000 1.136 80 R CA 1.591 57.662 56.100 -0.048 0.000 0.959 80 R CB -0.374 29.900 30.300 -0.045 0.000 0.856 80 R HN 0.380 nan 8.270 nan 0.000 0.437 81 L N 0.546 121.730 121.223 -0.064 0.000 2.131 81 L HA -0.170 4.170 4.340 0.001 0.000 0.210 81 L C 2.391 179.177 176.870 -0.141 0.000 1.092 81 L CA 0.935 55.716 54.840 -0.099 0.000 0.759 81 L CB -0.287 41.698 42.059 -0.124 0.000 0.903 81 L HN 0.281 nan 8.230 nan 0.000 0.435 82 L N -0.610 120.525 121.223 -0.147 0.000 2.072 82 L HA -0.186 4.154 4.340 0.001 0.000 0.205 82 L C 2.191 179.005 176.870 -0.092 0.000 1.079 82 L CA 0.945 55.702 54.840 -0.139 0.000 0.752 82 L CB -0.503 41.475 42.059 -0.134 0.000 0.906 82 L HN 0.262 nan 8.230 nan 0.000 0.436 83 D N -0.200 120.158 120.400 -0.070 0.000 2.144 83 D HA -0.202 4.439 4.640 0.001 0.000 0.199 83 D C 2.043 178.318 176.300 -0.042 0.000 0.984 83 D CA 1.147 55.120 54.000 -0.047 0.000 0.834 83 D CB -0.109 40.670 40.800 -0.034 0.000 0.955 83 D HN 0.409 nan 8.370 nan 0.000 0.465 84 Q N -0.606 119.166 119.800 -0.048 0.000 2.444 84 Q HA 0.187 4.527 4.340 0.001 0.000 0.206 84 Q C 1.168 177.136 176.000 -0.053 0.000 0.948 84 Q CA 0.462 56.242 55.803 -0.038 0.000 0.946 84 Q CB 0.478 29.199 28.738 -0.029 0.000 1.027 84 Q HN 0.315 nan 8.270 nan 0.000 0.513 85 G N 0.918 109.675 108.800 -0.072 0.000 2.168 85 G HA2 -0.306 3.654 3.960 0.001 0.000 0.263 85 G HA3 -0.306 3.654 3.960 0.001 0.000 0.263 85 G C 0.730 175.573 174.900 -0.095 0.000 0.977 85 G CA 0.561 45.615 45.100 -0.077 0.000 0.659 85 G HN 0.440 nan 8.290 nan 0.000 0.533 86 I N -0.452 120.042 120.570 -0.127 0.000 2.546 86 I HA 0.155 4.325 4.170 0.001 0.000 0.255 86 I C 1.360 177.368 176.117 -0.182 0.000 1.163 86 I CA 0.879 62.083 61.300 -0.160 0.000 1.457 86 I CB -0.062 37.762 38.000 -0.293 0.000 1.092 86 I HN 0.133 nan 8.210 nan 0.000 0.434 87 L N 1.181 122.247 121.223 -0.262 0.000 2.346 87 L HA 0.567 4.908 4.340 0.001 0.000 0.274 87 L C -0.727 175.986 176.870 -0.261 0.000 1.007 87 L CA -0.743 53.867 54.840 -0.383 0.000 0.818 87 L CB 2.264 44.021 42.059 -0.503 0.000 1.284 87 L HN -0.164 nan 8.230 nan 0.000 0.424 88 V N 0.560 120.320 119.914 -0.256 0.000 3.114 88 V HA 0.648 4.769 4.120 0.001 0.000 0.308 88 V C -2.823 173.154 176.094 -0.195 0.000 1.168 88 V CA -2.391 59.801 62.300 -0.181 0.000 1.015 88 V CB 1.802 33.551 31.823 -0.123 0.000 1.050 88 V HN 0.473 nan 8.190 nan 0.000 0.433 89 P HA 0.536 nan 4.420 nan 0.000 0.270 89 P C -0.462 176.769 177.300 -0.115 0.000 1.223 89 P CA 0.053 63.075 63.100 -0.130 0.000 0.785 89 P CB 0.474 32.124 31.700 -0.083 0.000 0.923 90 C N -0.335 118.901 119.300 -0.106 0.000 3.231 90 C HA 0.491 4.952 4.460 0.001 0.000 0.343 90 C C -2.037 172.920 174.990 -0.055 0.000 1.349 90 C CA -0.603 58.371 59.018 -0.075 0.000 1.209 90 C CB 0.846 28.539 27.740 -0.077 0.000 1.475 90 C HN 0.550 nan 8.230 nan 0.000 0.460 91 Q N 1.657 121.440 119.800 -0.028 0.000 2.309 91 Q HA 0.676 5.017 4.340 0.001 0.000 0.270 91 Q C -0.841 175.166 176.000 0.012 0.000 1.023 91 Q CA 0.060 55.856 55.803 -0.013 0.000 0.758 91 Q CB 2.033 30.763 28.738 -0.013 0.000 1.247 91 Q HN 0.912 nan 8.270 nan 0.000 0.455 92 S N 1.958 117.677 115.700 0.032 0.000 2.549 92 S HA 0.548 5.019 4.470 0.001 0.000 0.280 92 S C -2.162 172.482 174.600 0.074 0.000 1.109 92 S CA -1.514 56.737 58.200 0.085 0.000 0.905 92 S CB 1.314 64.600 63.200 0.142 0.000 1.081 92 S HN 0.431 nan 8.310 nan 0.000 0.477 93 P HA 0.115 nan 4.420 nan 0.000 0.237 93 P C -0.423 176.788 177.300 -0.148 0.000 1.178 93 P CA 0.306 63.353 63.100 -0.088 0.000 0.766 93 P CB 0.000 31.598 31.700 -0.169 0.000 0.876 94 W N 0.969 122.258 121.300 -0.018 0.000 2.448 94 W HA 0.523 5.183 4.660 0.001 0.000 0.339 94 W C 0.259 176.785 176.519 0.012 0.000 1.124 94 W CA -0.102 57.235 57.345 -0.013 0.000 1.262 94 W CB 0.724 30.159 29.460 -0.041 0.000 1.251 94 W HN -0.162 nan 8.180 nan 0.000 0.597 95 N N 0.264 119.139 118.700 0.291 0.000 2.666 95 N HA 0.378 5.119 4.740 0.001 0.000 0.260 95 N C -1.503 174.128 175.510 0.201 0.000 1.077 95 N CA -0.382 52.796 53.050 0.214 0.000 1.026 95 N CB 1.107 39.670 38.487 0.127 0.000 1.653 95 N HN 0.338 nan 8.380 nan 0.000 0.533 96 T N 0.327 115.017 114.554 0.227 0.000 2.907 96 T HA 0.689 5.040 4.350 0.001 0.000 0.292 96 T C -2.945 171.831 174.700 0.127 0.000 1.043 96 T CA -1.974 60.230 62.100 0.174 0.000 1.003 96 T CB 1.930 70.924 68.868 0.209 0.000 1.084 96 T HN 0.145 nan 8.240 nan 0.000 0.483 97 P HA 0.321 nan 4.420 nan 0.000 0.269 97 P C -1.019 176.274 177.300 -0.011 0.000 1.209 97 P CA -0.608 62.409 63.100 -0.138 0.000 0.776 97 P CB 0.337 31.791 31.700 -0.410 0.000 0.876 98 L N 4.139 125.356 121.223 -0.010 0.000 2.296 98 L HA 0.438 4.779 4.340 0.001 0.000 0.286 98 L C -1.166 175.750 176.870 0.076 0.000 1.023 98 L CA -0.344 54.490 54.840 -0.009 0.000 0.812 98 L CB 0.721 42.776 42.059 -0.006 0.000 1.223 98 L HN 0.133 nan 8.230 nan 0.000 0.421 99 L N 6.865 128.144 121.223 0.094 0.000 2.346 99 L HA 0.688 5.029 4.340 0.001 0.000 0.274 99 L C -2.293 174.660 176.870 0.138 0.000 1.007 99 L CA -1.539 53.392 54.840 0.151 0.000 0.818 99 L CB 1.655 43.812 42.059 0.164 0.000 1.284 99 L HN 0.476 nan 8.230 nan 0.000 0.424 100 P HA 0.422 nan 4.420 nan 0.000 0.297 100 P C -1.289 176.182 177.300 0.286 0.000 1.331 100 P CA -0.478 62.773 63.100 0.253 0.000 0.803 100 P CB 1.433 33.260 31.700 0.211 0.000 0.929 101 V N 4.404 124.449 119.914 0.217 0.000 2.604 101 V HA 0.469 4.589 4.120 0.001 0.000 0.305 101 V C 0.245 176.272 176.094 -0.111 0.000 1.043 101 V CA -0.740 61.594 62.300 0.057 0.000 0.888 101 V CB 1.954 33.789 31.823 0.020 0.000 0.995 101 V HN 0.484 nan 8.190 nan 0.000 0.429 102 K N 3.189 123.429 120.400 -0.265 0.000 2.166 102 K HA 0.686 5.007 4.320 0.001 0.000 0.245 102 K C -0.175 176.305 176.600 -0.199 0.000 0.967 102 K CA -0.986 55.058 56.287 -0.404 0.000 0.863 102 K CB 2.269 34.405 32.500 -0.607 0.000 1.107 102 K HN 0.232 nan 8.250 nan 0.000 0.436 103 K N 0.930 121.233 120.400 -0.162 0.000 2.230 103 K HA 0.168 4.488 4.320 0.001 0.000 0.219 103 K C -0.880 175.672 176.600 -0.081 0.000 1.033 103 K CA 0.270 56.499 56.287 -0.096 0.000 0.937 103 K CB -1.363 31.097 32.500 -0.067 0.000 1.018 103 K HN 0.492 nan 8.250 nan 0.000 0.463 104 P HA -0.114 nan 4.420 nan 0.000 0.201 104 P C 0.793 178.059 177.300 -0.056 0.000 1.046 104 P CA 1.815 64.883 63.100 -0.054 0.000 0.942 104 P CB -0.039 31.635 31.700 -0.044 0.000 0.733 105 G N -5.016 103.747 108.800 -0.062 0.000 3.941 105 G HA2 0.212 4.172 3.960 0.001 0.000 0.222 105 G HA3 0.212 4.172 3.960 0.001 0.000 0.222 105 G C 0.595 175.460 174.900 -0.057 0.000 1.118 105 G CA 0.928 45.997 45.100 -0.052 0.000 0.880 105 G HN 0.512 nan 8.290 nan 0.000 0.546 106 T N -1.028 113.478 114.554 -0.079 0.000 3.426 106 T HA 0.106 4.456 4.350 0.001 0.000 0.276 106 T C 0.131 174.781 174.700 -0.083 0.000 0.846 106 T CA 0.357 62.418 62.100 -0.066 0.000 0.870 106 T CB -0.520 68.345 68.868 -0.005 0.000 1.198 106 T HN 0.126 nan 8.240 nan 0.000 0.681 107 N N 2.693 121.354 118.700 -0.064 0.000 2.431 107 N HA 0.397 5.137 4.740 0.001 0.000 0.289 107 N C -1.285 174.172 175.510 -0.088 0.000 1.277 107 N CA 0.745 53.785 53.050 -0.017 0.000 0.972 107 N CB 0.278 38.776 38.487 0.019 0.000 1.143 107 N HN 0.546 nan 8.380 nan 0.000 0.578 108 D N -0.269 120.154 120.400 0.039 0.000 5.149 108 D HA -0.282 4.358 4.640 0.001 0.000 0.201 108 D C -0.962 175.320 176.300 -0.031 0.000 0.960 108 D CA 1.017 55.060 54.000 0.072 0.000 1.121 108 D CB -0.938 39.892 40.800 0.050 0.000 1.010 108 D HN 0.296 nan 8.370 nan 0.000 0.557 109 Y N 1.708 122.034 120.300 0.044 0.000 2.618 109 Y HA 0.664 5.214 4.550 0.001 0.000 0.326 109 Y C 1.130 176.951 175.900 -0.133 0.000 1.168 109 Y CA -0.694 57.401 58.100 -0.008 0.000 1.269 109 Y CB 1.379 39.853 38.460 0.023 0.000 1.388 109 Y HN 0.600 nan 8.280 nan 0.000 0.528 110 R N 0.185 120.693 120.500 0.013 0.000 2.633 110 R HA 0.349 4.690 4.340 0.001 0.000 0.255 110 R C -3.554 172.700 176.300 -0.076 0.000 1.106 110 R CA -1.975 53.980 56.100 -0.241 0.000 0.959 110 R CB 1.577 31.764 30.300 -0.188 0.000 1.259 110 R HN 0.252 nan 8.270 nan 0.000 0.453 111 P HA 0.113 nan 4.420 nan 0.000 0.276 111 P C -0.593 176.708 177.300 0.001 0.000 1.253 111 P CA -0.306 62.781 63.100 -0.021 0.000 0.766 111 P CB 1.418 33.088 31.700 -0.050 0.000 0.845 112 V N 4.833 124.756 119.914 0.015 0.000 2.444 112 V HA 0.280 4.400 4.120 0.001 0.000 0.294 112 V C 0.337 176.445 176.094 0.023 0.000 1.022 112 V CA -0.562 61.751 62.300 0.021 0.000 0.850 112 V CB 1.592 33.433 31.823 0.031 0.000 0.992 112 V HN 0.540 nan 8.190 nan 0.000 0.426 113 Q N 2.783 122.597 119.800 0.023 0.000 2.241 113 Q HA 0.299 4.640 4.340 0.001 0.000 0.254 113 Q C -0.766 175.287 176.000 0.087 0.000 0.917 113 Q CA -0.603 55.226 55.803 0.043 0.000 0.919 113 Q CB 1.403 30.186 28.738 0.075 0.000 1.237 113 Q HN 0.762 nan 8.270 nan 0.000 0.434 114 D N 4.617 125.083 120.400 0.109 0.000 2.411 114 D HA 0.127 4.767 4.640 0.001 0.000 0.225 114 D C -0.100 176.290 176.300 0.149 0.000 1.156 114 D CA 0.015 54.092 54.000 0.127 0.000 0.874 114 D CB 0.496 41.386 40.800 0.150 0.000 1.034 114 D HN 0.645 nan 8.370 nan 0.000 0.502 115 L N 3.681 124.998 121.223 0.157 0.000 2.700 115 L HA 0.245 4.585 4.340 0.001 0.000 0.234 115 L C 2.197 179.171 176.870 0.174 0.000 1.156 115 L CA -0.241 54.717 54.840 0.196 0.000 0.946 115 L CB 0.139 42.354 42.059 0.260 0.000 1.216 115 L HN 0.227 nan 8.230 nan 0.000 0.493 116 R N 0.198 120.782 120.500 0.139 0.000 2.103 116 R HA -0.165 4.175 4.340 0.001 0.000 0.242 116 R C 1.744 178.119 176.300 0.126 0.000 1.142 116 R CA 1.194 57.365 56.100 0.118 0.000 0.960 116 R CB -0.051 30.308 30.300 0.098 0.000 0.858 116 R HN 0.294 nan 8.270 nan 0.000 0.439 117 E N 0.164 120.449 120.200 0.141 0.000 2.274 117 E HA -0.092 4.259 4.350 0.001 0.000 0.194 117 E C 2.027 178.739 176.600 0.186 0.000 0.996 117 E CA 0.729 57.220 56.400 0.151 0.000 0.840 117 E CB 0.092 29.884 29.700 0.154 0.000 0.772 117 E HN 0.159 nan 8.360 nan 0.000 0.491 118 V N 1.994 122.013 119.914 0.176 0.000 2.379 118 V HA -0.168 3.952 4.120 0.001 0.000 0.243 118 V C 1.862 178.029 176.094 0.122 0.000 1.035 118 V CA 1.180 63.549 62.300 0.114 0.000 1.035 118 V CB -0.388 31.428 31.823 -0.011 0.000 0.673 118 V HN 0.187 nan 8.190 nan 0.000 0.457 119 N N 0.727 119.532 118.700 0.175 0.000 2.137 119 N HA -0.199 4.542 4.740 0.001 0.000 0.190 119 N C 1.731 177.307 175.510 0.111 0.000 1.017 119 N CA 1.356 54.508 53.050 0.170 0.000 0.859 119 N CB -0.298 38.260 38.487 0.120 0.000 1.002 119 N HN 0.515 nan 8.380 nan 0.000 0.428 120 K N 0.447 120.911 120.400 0.107 0.000 2.283 120 K HA 0.042 4.362 4.320 0.001 0.000 0.202 120 K C 1.661 178.321 176.600 0.100 0.000 1.048 120 K CA 0.718 57.058 56.287 0.089 0.000 0.948 120 K CB 0.101 32.654 32.500 0.087 0.000 0.742 120 K HN 0.152 nan 8.250 nan 0.000 0.458 121 R N 0.269 120.847 120.500 0.130 0.000 2.334 121 R HA 0.133 4.473 4.340 0.001 0.000 0.216 121 R C -0.182 176.186 176.300 0.114 0.000 0.905 121 R CA -0.074 56.115 56.100 0.150 0.000 1.064 121 R CB 0.624 31.086 30.300 0.271 0.000 1.046 121 R HN -0.086 nan 8.270 nan 0.000 0.508 122 V N 1.542 121.516 119.914 0.100 0.000 2.567 122 V HA 0.072 4.193 4.120 0.001 0.000 0.289 122 V C 0.176 176.322 176.094 0.087 0.000 1.049 122 V CA -0.766 61.597 62.300 0.105 0.000 0.969 122 V CB 1.713 33.670 31.823 0.225 0.000 0.995 122 V HN 0.070 nan 8.190 nan 0.000 0.471 123 E N 3.199 123.445 120.200 0.077 0.000 2.384 123 E HA 0.057 4.408 4.350 0.001 0.000 0.266 123 E C -0.296 176.330 176.600 0.042 0.000 1.012 123 E CA -0.061 56.372 56.400 0.056 0.000 0.901 123 E CB 0.371 30.102 29.700 0.052 0.000 0.967 123 E HN 0.600 nan 8.360 nan 0.000 0.435 124 D N 2.976 123.391 120.400 0.026 0.000 2.368 124 D HA 0.248 4.889 4.640 0.001 0.000 0.240 124 D C 0.356 176.663 176.300 0.013 0.000 1.169 124 D CA 0.202 54.205 54.000 0.005 0.000 0.906 124 D CB 0.472 41.277 40.800 0.008 0.000 1.187 124 D HN 0.480 nan 8.370 nan 0.000 0.435 125 I N -2.267 118.302 120.570 -0.001 0.000 2.969 125 I HA 0.358 4.528 4.170 0.001 0.000 0.307 125 I C -0.414 175.727 176.117 0.041 0.000 1.149 125 I CA -1.189 60.125 61.300 0.023 0.000 1.008 125 I CB 2.067 40.069 38.000 0.003 0.000 1.232 125 I HN 0.120 nan 8.210 nan 0.000 0.435 126 H N 4.183 123.237 119.070 -0.025 0.000 2.886 126 H HA 0.369 4.925 4.556 0.001 0.000 0.329 126 H C -2.412 172.897 175.328 -0.031 0.000 1.044 126 H CA -1.331 54.703 56.048 -0.025 0.000 1.456 126 H CB 0.787 30.537 29.762 -0.019 0.000 1.464 126 H HN 0.353 nan 8.280 nan 0.000 0.573 127 P HA 0.093 nan 4.420 nan 0.000 0.280 127 P C 0.168 177.185 177.300 -0.471 0.000 1.300 127 P CA -0.222 62.649 63.100 -0.380 0.000 0.785 127 P CB 0.740 32.272 31.700 -0.280 0.000 0.874 128 T N -1.279 113.133 114.554 -0.236 0.000 3.069 128 T HA 0.110 4.460 4.350 0.001 0.000 0.252 128 T C 0.567 175.225 174.700 -0.070 0.000 1.053 128 T CA -0.065 61.955 62.100 -0.133 0.000 0.964 128 T CB -0.200 68.640 68.868 -0.048 0.000 1.005 128 T HN 0.041 nan 8.240 nan 0.000 0.532 129 V N 5.442 125.312 119.914 -0.073 0.000 2.439 129 V HA 0.269 4.389 4.120 0.001 0.000 0.271 129 V C -1.555 174.564 176.094 0.042 0.000 1.040 129 V CA -1.852 60.430 62.300 -0.029 0.000 1.002 129 V CB 0.084 31.835 31.823 -0.120 0.000 1.000 129 V HN 0.439 nan 8.190 nan 0.000 0.477 130 P HA 0.140 nan 4.420 nan 0.000 0.272 130 P C -0.569 176.868 177.300 0.228 0.000 1.223 130 P CA -0.460 62.722 63.100 0.136 0.000 0.784 130 P CB 0.596 32.374 31.700 0.129 0.000 0.923 131 N N 2.036 120.832 118.700 0.161 0.000 2.508 131 N HA 0.106 4.846 4.740 0.001 0.000 0.264 131 N C -2.009 173.549 175.510 0.080 0.000 1.216 131 N CA -1.544 51.599 53.050 0.153 0.000 0.943 131 N CB -0.667 37.884 38.487 0.107 0.000 1.113 131 N HN 0.153 nan 8.380 nan 0.000 0.447 132 P HA -0.249 nan 4.420 nan 0.000 0.218 132 P C 0.845 178.110 177.300 -0.059 0.000 1.154 132 P CA 1.362 64.340 63.100 -0.204 0.000 0.872 132 P CB -0.140 31.406 31.700 -0.258 0.000 0.790 133 Y N 0.526 120.795 120.300 -0.052 0.000 2.097 133 Y HA -0.227 4.323 4.550 0.001 0.000 0.282 133 Y C 2.059 177.913 175.900 -0.077 0.000 1.152 133 Y CA 1.766 59.828 58.100 -0.063 0.000 1.136 133 Y CB -0.816 37.645 38.460 0.002 0.000 0.975 133 Y HN -0.096 nan 8.280 nan 0.000 0.498 134 N N 0.239 119.044 118.700 0.174 0.000 2.188 134 N HA -0.155 4.586 4.740 0.001 0.000 0.184 134 N C 1.856 177.361 175.510 -0.008 0.000 1.018 134 N CA 1.256 54.361 53.050 0.091 0.000 0.858 134 N CB -0.621 37.938 38.487 0.120 0.000 0.989 134 N HN 0.398 nan 8.380 nan 0.000 0.426 135 L N 1.094 122.316 121.223 -0.001 0.000 2.079 135 L HA -0.056 4.285 4.340 0.001 0.000 0.210 135 L C 1.840 178.671 176.870 -0.065 0.000 1.081 135 L CA 1.329 56.172 54.840 0.004 0.000 0.752 135 L CB -0.484 41.606 42.059 0.052 0.000 0.896 135 L HN 0.081 nan 8.230 nan 0.000 0.433 136 L N -0.440 120.678 121.223 -0.175 0.000 2.217 136 L HA -0.082 4.258 4.340 0.001 0.000 0.211 136 L C 2.743 179.462 176.870 -0.252 0.000 1.107 136 L CA 1.693 56.379 54.840 -0.256 0.000 0.783 136 L CB -1.488 40.289 42.059 -0.469 0.000 0.919 136 L HN 0.614 nan 8.230 nan 0.000 0.442 137 S N -0.459 115.090 115.700 -0.251 0.000 2.419 137 S HA -0.111 4.359 4.470 0.001 0.000 0.235 137 S C 1.653 176.185 174.600 -0.113 0.000 1.019 137 S CA 0.954 59.038 58.200 -0.193 0.000 0.982 137 S CB -0.813 62.304 63.200 -0.139 0.000 0.789 137 S HN 0.414 nan 8.310 nan 0.000 0.490 138 G N 0.793 109.538 108.800 -0.091 0.000 3.474 138 G HA2 0.456 4.417 3.960 0.001 0.000 0.269 138 G HA3 0.456 4.417 3.960 0.001 0.000 0.269 138 G C -0.230 174.621 174.900 -0.082 0.000 1.339 138 G CA -0.421 44.640 45.100 -0.064 0.000 1.258 138 G HN 0.532 nan 8.290 nan 0.000 0.560 139 L N 1.232 122.398 121.223 -0.095 0.000 2.366 139 L HA 0.381 4.722 4.340 0.001 0.000 0.266 139 L C -2.253 174.599 176.870 -0.030 0.000 1.010 139 L CA -1.853 52.932 54.840 -0.092 0.000 0.879 139 L CB 2.280 44.261 42.059 -0.131 0.000 1.228 139 L HN -0.031 nan 8.230 nan 0.000 0.439 140 P HA 0.145 nan 4.420 nan 0.000 0.268 140 P C -2.248 175.137 177.300 0.143 0.000 1.208 140 P CA -0.872 62.287 63.100 0.098 0.000 0.777 140 P CB 0.231 32.044 31.700 0.188 0.000 0.875 141 P HA -0.092 nan 4.420 nan 0.000 0.233 141 P C 1.082 178.430 177.300 0.080 0.000 1.167 141 P CA 0.886 64.032 63.100 0.076 0.000 0.770 141 P CB -0.096 31.627 31.700 0.038 0.000 0.837 142 S N -1.769 113.997 115.700 0.110 0.000 2.387 142 S HA -0.124 4.346 4.470 0.001 0.000 0.226 142 S C 0.659 175.228 174.600 -0.050 0.000 1.026 142 S CA 0.754 58.963 58.200 0.016 0.000 0.972 142 S CB -1.325 61.859 63.200 -0.026 0.000 0.814 142 S HN 0.263 nan 8.310 nan 0.000 0.477 143 H N 1.782 120.898 119.070 0.076 0.000 2.761 143 H HA 0.454 5.011 4.556 0.001 0.000 0.284 143 H C 0.752 176.113 175.328 0.055 0.000 1.105 143 H CA -0.361 55.752 56.048 0.108 0.000 1.352 143 H CB 0.547 30.400 29.762 0.152 0.000 1.423 143 H HN 0.226 nan 8.280 nan 0.000 0.464 144 Q N 2.036 121.782 119.800 -0.089 0.000 2.281 144 Q HA 0.039 4.379 4.340 0.001 0.000 0.215 144 Q C -0.420 174.862 176.000 -1.197 0.000 0.867 144 Q CA 0.116 55.578 55.803 -0.568 0.000 0.940 144 Q CB 0.646 29.076 28.738 -0.514 0.000 1.111 144 Q HN 0.627 nan 8.270 nan 0.000 0.513 145 W N 1.158 122.145 121.300 -0.521 0.000 2.316 145 W HA 0.383 5.044 4.660 0.001 0.000 0.308 145 W C -0.437 175.907 176.519 -0.291 0.000 1.106 145 W CA -0.503 56.589 57.345 -0.422 0.000 1.262 145 W CB 0.384 29.751 29.460 -0.155 0.000 1.233 145 W HN -0.081 nan 8.180 nan 0.000 0.447 146 Y N 1.515 121.889 120.300 0.123 0.000 2.468 146 Y HA 0.678 5.228 4.550 0.001 0.000 0.342 146 Y C 0.446 176.354 175.900 0.013 0.000 1.021 146 Y CA -1.333 56.786 58.100 0.031 0.000 1.079 146 Y CB 2.208 40.640 38.460 -0.047 0.000 1.226 146 Y HN 0.028 nan 8.280 nan 0.000 0.460 147 T N 2.501 117.130 114.554 0.125 0.000 2.965 147 T HA 0.379 4.729 4.350 0.001 0.000 0.306 147 T C -1.015 173.644 174.700 -0.068 0.000 0.991 147 T CA -0.583 61.518 62.100 0.001 0.000 1.001 147 T CB 0.854 69.691 68.868 -0.051 0.000 0.984 147 T HN 0.305 nan 8.240 nan 0.000 0.446 148 V N 5.594 125.470 119.914 -0.064 0.000 2.398 148 V HA 0.577 4.697 4.120 0.001 0.000 0.286 148 V C -0.285 175.785 176.094 -0.040 0.000 1.026 148 V CA -0.699 61.545 62.300 -0.094 0.000 0.868 148 V CB 1.369 33.164 31.823 -0.046 0.000 0.982 148 V HN 0.702 nan 8.190 nan 0.000 0.443 149 L N 3.951 125.145 121.223 -0.049 0.000 2.362 149 L HA 0.660 5.000 4.340 0.001 0.000 0.271 149 L C -1.207 175.668 176.870 0.008 0.000 1.002 149 L CA -0.715 54.114 54.840 -0.019 0.000 0.818 149 L CB 2.354 44.359 42.059 -0.090 0.000 1.298 149 L HN 0.513 nan 8.230 nan 0.000 0.420 150 D N 2.851 123.265 120.400 0.024 0.000 2.408 150 D HA 0.483 5.123 4.640 0.001 0.000 0.243 150 D C -0.465 175.824 176.300 -0.017 0.000 1.075 150 D CA -0.227 53.777 54.000 0.006 0.000 0.832 150 D CB 1.852 42.657 40.800 0.008 0.000 1.162 150 D HN 0.204 nan 8.370 nan 0.000 0.515 151 L N 1.981 123.169 121.223 -0.058 0.000 2.380 151 L HA 0.298 4.638 4.340 0.001 0.000 0.273 151 L C 0.584 177.395 176.870 -0.099 0.000 1.138 151 L CA -0.445 54.360 54.840 -0.058 0.000 0.832 151 L CB 0.560 42.589 42.059 -0.050 0.000 1.124 151 L HN 0.100 nan 8.230 nan 0.000 0.454 152 K N 2.317 122.690 120.400 -0.045 0.000 2.172 152 K HA 0.128 4.448 4.320 0.001 0.000 0.276 152 K C -0.301 176.240 176.600 -0.099 0.000 1.013 152 K CA -0.210 56.038 56.287 -0.065 0.000 0.913 152 K CB 0.590 33.096 32.500 0.011 0.000 1.055 152 K HN 0.493 nan 8.250 nan 0.000 0.461 153 D N 3.052 123.330 120.400 -0.203 0.000 2.686 153 D HA -0.254 4.387 4.640 0.001 0.000 0.235 153 D C 0.623 176.764 176.300 -0.266 0.000 1.160 153 D CA 0.978 54.805 54.000 -0.288 0.000 0.645 153 D CB -1.120 39.658 40.800 -0.037 0.000 1.039 153 D HN 0.636 nan 8.370 nan 0.000 0.423 154 A N 0.005 122.560 122.820 -0.441 0.000 1.869 154 A HA -0.249 4.072 4.320 0.001 0.000 0.218 154 A C 1.916 179.378 177.584 -0.204 0.000 1.203 154 A CA 1.595 53.335 52.037 -0.495 0.000 0.638 154 A CB -0.560 17.671 19.000 -1.283 0.000 0.831 154 A HN 0.283 nan 8.150 nan 0.000 0.450 155 F N -0.751 118.954 119.950 -0.409 0.000 2.091 155 F HA -0.159 4.368 4.527 0.001 0.000 0.299 155 F C 2.111 177.984 175.800 0.122 0.000 1.103 155 F CA 0.560 58.479 58.000 -0.135 0.000 1.228 155 F CB -1.595 37.247 39.000 -0.264 0.000 0.984 155 F HN 0.224 nan 8.300 nan 0.000 0.477 156 F N -0.517 119.525 119.950 0.154 0.000 2.373 156 F HA -0.178 4.350 4.527 0.001 0.000 0.300 156 F C 2.474 178.348 175.800 0.124 0.000 1.080 156 F CA 0.022 58.090 58.000 0.113 0.000 1.417 156 F CB -1.892 37.158 39.000 0.084 0.000 1.070 156 F HN 0.033 nan 8.300 nan 0.000 0.546 157 C N -0.172 119.335 119.300 0.345 0.000 2.456 157 C HA 0.039 4.500 4.460 0.001 0.000 0.279 157 C C 1.423 176.527 174.990 0.190 0.000 1.427 157 C CA -0.168 58.989 59.018 0.230 0.000 1.778 157 C CB -1.349 26.541 27.740 0.250 0.000 1.842 157 C HN 0.026 nan 8.230 nan 0.000 0.531 158 L N 1.731 123.116 121.223 0.271 0.000 2.265 158 L HA 0.330 4.671 4.340 0.001 0.000 0.288 158 L C 0.305 177.262 176.870 0.144 0.000 1.058 158 L CA -0.141 54.816 54.840 0.195 0.000 0.809 158 L CB 0.473 42.674 42.059 0.236 0.000 1.179 158 L HN 0.242 nan 8.230 nan 0.000 0.429 159 R N 2.955 123.514 120.500 0.098 0.000 2.641 159 R HA 0.454 4.794 4.340 0.001 0.000 0.269 159 R C -0.616 175.737 176.300 0.088 0.000 1.074 159 R CA -0.453 55.697 56.100 0.083 0.000 1.133 159 R CB 0.867 31.205 30.300 0.064 0.000 1.029 159 R HN 0.496 nan 8.270 nan 0.000 0.488 160 L N 2.043 123.315 121.223 0.082 0.000 2.307 160 L HA 0.249 4.589 4.340 0.001 0.000 0.284 160 L C -0.111 176.827 176.870 0.114 0.000 1.023 160 L CA -0.892 54.004 54.840 0.093 0.000 0.810 160 L CB 1.294 43.401 42.059 0.079 0.000 1.231 160 L HN 0.617 nan 8.230 nan 0.000 0.423 161 H N 5.601 124.694 119.070 0.038 0.000 2.848 161 H HA 0.084 4.641 4.556 0.001 0.000 0.341 161 H C -1.840 173.506 175.328 0.030 0.000 1.060 161 H CA -0.871 55.195 56.048 0.030 0.000 1.444 161 H CB 1.176 30.954 29.762 0.026 0.000 1.446 161 H HN 0.311 nan 8.280 nan 0.000 0.583 162 P HA -0.193 nan 4.420 nan 0.000 0.217 162 P C 1.052 178.262 177.300 -0.151 0.000 1.148 162 P CA 2.062 64.995 63.100 -0.278 0.000 0.834 162 P CB 0.231 31.723 31.700 -0.346 0.000 0.783 163 T N -2.091 112.396 114.554 -0.112 0.000 2.951 163 T HA -0.033 4.317 4.350 0.001 0.000 0.268 163 T C 1.684 176.419 174.700 0.058 0.000 1.073 163 T CA 1.387 63.530 62.100 0.072 0.000 1.134 163 T CB -0.426 68.588 68.868 0.244 0.000 0.884 163 T HN 0.113 nan 8.240 nan 0.000 0.479 164 S N 0.806 116.549 115.700 0.071 0.000 2.517 164 S HA 0.097 4.568 4.470 0.001 0.000 0.214 164 S C 1.945 176.549 174.600 0.007 0.000 0.991 164 S CA -0.145 58.057 58.200 0.003 0.000 0.906 164 S CB 0.058 63.290 63.200 0.053 0.000 0.789 164 S HN 0.492 nan 8.310 nan 0.000 0.513 165 Q N 1.334 121.168 119.800 0.057 0.000 2.061 165 Q HA -0.095 4.246 4.340 0.001 0.000 0.204 165 Q C -0.807 175.238 176.000 0.074 0.000 0.984 165 Q CA 1.554 57.426 55.803 0.116 0.000 0.846 165 Q CB -1.319 27.456 28.738 0.061 0.000 0.902 165 Q HN 0.402 nan 8.270 nan 0.000 0.421 166 P HA -0.195 nan 4.420 nan 0.000 0.217 166 P C 1.231 178.458 177.300 -0.122 0.000 1.148 166 P CA 0.895 64.001 63.100 0.009 0.000 0.828 166 P CB -0.053 31.691 31.700 0.074 0.000 0.783 167 L N -1.508 119.412 121.223 -0.505 0.000 2.129 167 L HA -0.136 4.204 4.340 0.001 0.000 0.212 167 L C 1.392 177.749 176.870 -0.856 0.000 1.087 167 L CA 1.921 56.029 54.840 -1.220 0.000 0.757 167 L CB -1.173 40.001 42.059 -1.475 0.000 0.896 167 L HN -0.098 nan 8.230 nan 0.000 0.434 168 F N -0.202 119.673 119.950 -0.126 0.000 2.639 168 F HA 0.470 4.997 4.527 0.001 0.000 0.300 168 F C 1.305 177.275 175.800 0.285 0.000 1.109 168 F CA -0.188 57.873 58.000 0.102 0.000 1.335 168 F CB -1.117 37.994 39.000 0.184 0.000 1.014 168 F HN 0.025 nan 8.300 nan 0.000 0.537 169 A N 1.177 124.163 122.820 0.276 0.000 2.466 169 A HA 0.460 4.780 4.320 0.001 0.000 0.238 169 A C -0.399 177.363 177.584 0.297 0.000 1.074 169 A CA 0.173 52.315 52.037 0.175 0.000 0.774 169 A CB -0.186 18.862 19.000 0.081 0.000 1.015 169 A HN 0.392 nan 8.150 nan 0.000 0.498 170 F N -1.355 118.662 119.950 0.111 0.000 2.668 170 F HA 0.643 5.170 4.527 0.001 0.000 0.309 170 F C -0.623 175.236 175.800 0.099 0.000 1.117 170 F CA -1.009 57.060 58.000 0.115 0.000 0.951 170 F CB 1.290 40.380 39.000 0.149 0.000 1.323 170 F HN 0.655 nan 8.300 nan 0.000 0.451 171 E N 2.785 123.160 120.200 0.292 0.000 2.313 171 E HA 0.115 4.465 4.350 0.001 0.000 0.276 171 E C -1.759 175.064 176.600 0.373 0.000 1.031 171 E CA -0.639 55.871 56.400 0.184 0.000 0.857 171 E CB 1.071 30.835 29.700 0.106 0.000 1.040 171 E HN 0.750 nan 8.360 nan 0.000 0.408 172 W N 6.742 128.058 121.300 0.027 0.000 2.647 172 W HA 0.338 4.998 4.660 0.001 0.000 0.328 172 W C -1.317 175.215 176.519 0.021 0.000 1.018 172 W CA -0.809 56.581 57.345 0.074 0.000 1.245 172 W CB 1.216 30.707 29.460 0.053 0.000 1.356 172 W HN 0.479 nan 8.180 nan 0.000 0.443 173 R N 4.151 124.161 120.500 -0.817 0.000 2.387 173 R HA 0.239 4.579 4.340 0.001 0.000 0.314 173 R C -0.603 175.106 176.300 -0.985 0.000 0.958 173 R CA -0.560 55.133 56.100 -0.678 0.000 0.846 173 R CB 1.860 31.933 30.300 -0.379 0.000 1.147 173 R HN 0.511 nan 8.270 nan 0.000 0.447 174 D N 3.232 123.297 120.400 -0.559 0.000 2.168 174 D HA 0.241 4.881 4.640 0.001 0.000 0.246 174 D C -1.645 174.537 176.300 -0.197 0.000 1.050 174 D CA -1.948 51.859 54.000 -0.322 0.000 0.857 174 D CB 2.055 42.825 40.800 -0.049 0.000 1.169 174 D HN 0.021 nan 8.370 nan 0.000 0.453 175 P HA -0.302 nan 4.420 nan 0.000 0.233 175 P C 0.561 177.814 177.300 -0.080 0.000 0.771 175 P CA 2.364 65.406 63.100 -0.096 0.000 1.081 175 P CB 0.310 31.980 31.700 -0.049 0.000 0.741 176 E N -2.638 117.532 120.200 -0.051 0.000 2.121 176 E HA 0.134 4.484 4.350 0.001 0.000 0.194 176 E C 0.962 177.541 176.600 -0.035 0.000 0.940 176 E CA 0.400 56.776 56.400 -0.040 0.000 0.884 176 E CB -0.873 28.812 29.700 -0.025 0.000 0.874 176 E HN 0.057 nan 8.360 nan 0.000 0.471 177 M N 2.372 121.960 119.600 -0.021 0.000 2.261 177 M HA 0.503 4.983 4.480 0.001 0.000 0.349 177 M C -0.568 175.730 176.300 -0.003 0.000 1.305 177 M CA -0.194 55.100 55.300 -0.009 0.000 1.240 177 M CB -0.174 32.427 32.600 0.002 0.000 1.394 177 M HN 0.255 nan 8.290 nan 0.000 0.438 178 G N 5.201 113.991 108.800 -0.017 0.000 2.591 178 G HA2 0.588 4.549 3.960 0.001 0.000 0.306 178 G HA3 0.588 4.549 3.960 0.001 0.000 0.306 178 G C -0.403 174.504 174.900 0.011 0.000 1.334 178 G CA -0.777 44.320 45.100 -0.005 0.000 0.981 178 G HN 0.722 nan 8.290 nan 0.000 0.491 179 I N 1.358 121.965 120.570 0.062 0.000 3.141 179 I HA -0.183 3.988 4.170 0.001 0.000 0.295 179 I C 2.378 178.504 176.117 0.015 0.000 1.252 179 I CA 0.696 62.023 61.300 0.045 0.000 1.406 179 I CB 0.600 38.643 38.000 0.071 0.000 1.333 179 I HN 0.816 nan 8.210 nan 0.000 0.594 180 S N 3.713 119.411 115.700 -0.002 0.000 2.432 180 S HA -0.286 4.185 4.470 0.001 0.000 0.266 180 S C 1.293 175.882 174.600 -0.018 0.000 1.076 180 S CA 1.656 59.847 58.200 -0.015 0.000 1.320 180 S CB -0.931 62.257 63.200 -0.021 0.000 1.222 180 S HN 1.068 nan 8.310 nan 0.000 0.439 181 G N 0.327 109.118 108.800 -0.016 0.000 4.315 181 G HA2 0.207 4.168 3.960 0.001 0.000 0.190 181 G HA3 0.207 4.168 3.960 0.001 0.000 0.190 181 G C -0.451 174.437 174.900 -0.021 0.000 1.222 181 G CA -0.232 44.859 45.100 -0.015 0.000 1.019 181 G HN 0.529 nan 8.290 nan 0.000 0.362 182 Q N 0.613 120.375 119.800 -0.062 0.000 2.235 182 Q HA 0.722 5.063 4.340 0.001 0.000 0.250 182 Q C -0.922 174.925 176.000 -0.256 0.000 0.909 182 Q CA -0.009 55.709 55.803 -0.143 0.000 0.910 182 Q CB 2.148 30.828 28.738 -0.096 0.000 1.223 182 Q HN 0.297 nan 8.270 nan 0.000 0.432 183 L N 0.581 121.480 121.223 -0.540 0.000 2.354 183 L HA 0.719 5.060 4.340 0.001 0.000 0.264 183 L C -0.217 176.193 176.870 -0.766 0.000 1.008 183 L CA -0.661 53.784 54.840 -0.659 0.000 0.819 183 L CB 2.485 44.029 42.059 -0.857 0.000 1.339 183 L HN 0.571 nan 8.230 nan 0.000 0.420 184 T N -0.753 113.493 114.554 -0.514 0.000 2.787 184 T HA 0.549 4.900 4.350 0.001 0.000 0.297 184 T C -1.903 172.600 174.700 -0.328 0.000 1.221 184 T CA -0.408 61.498 62.100 -0.324 0.000 1.006 184 T CB 1.021 69.858 68.868 -0.051 0.000 1.328 184 T HN 0.375 nan 8.240 nan 0.000 0.509 185 W N 1.068 122.390 121.300 0.038 0.000 2.375 185 W HA 0.470 5.130 4.660 0.001 0.000 0.336 185 W C 1.431 177.921 176.519 -0.049 0.000 1.160 185 W CA -0.319 57.007 57.345 -0.031 0.000 1.266 185 W CB 0.758 30.181 29.460 -0.061 0.000 1.195 185 W HN 0.739 nan 8.180 nan 0.000 0.599 186 T N -1.789 112.855 114.554 0.150 0.000 3.084 186 T HA 0.373 4.723 4.350 0.001 0.000 0.270 186 T C 0.372 175.120 174.700 0.080 0.000 1.008 186 T CA -0.374 61.770 62.100 0.073 0.000 0.900 186 T CB 0.044 68.918 68.868 0.010 0.000 1.084 186 T HN 0.205 nan 8.240 nan 0.000 0.538 187 R N 0.382 120.950 120.500 0.114 0.000 2.867 187 R HA 0.521 4.861 4.340 0.001 0.000 0.268 187 R C -1.127 175.216 176.300 0.072 0.000 1.014 187 R CA -1.401 54.768 56.100 0.115 0.000 0.946 187 R CB 0.894 31.280 30.300 0.143 0.000 1.208 187 R HN 0.177 nan 8.270 nan 0.000 0.477 188 L N 5.166 126.436 121.223 0.079 0.000 2.615 188 L HA 0.102 4.443 4.340 0.001 0.000 0.271 188 L C -1.990 174.813 176.870 -0.112 0.000 1.183 188 L CA -0.501 54.296 54.840 -0.073 0.000 0.933 188 L CB -0.020 42.047 42.059 0.013 0.000 1.199 188 L HN 0.368 nan 8.230 nan 0.000 0.487 189 P HA 0.122 nan 4.420 nan 0.000 0.279 189 P C -1.117 175.950 177.300 -0.389 0.000 1.252 189 P CA -0.671 62.029 63.100 -0.667 0.000 0.811 189 P CB 0.836 31.764 31.700 -1.286 0.000 1.035 190 Q N 0.037 119.640 119.800 -0.327 0.000 2.394 190 Q HA 0.309 4.650 4.340 0.001 0.000 0.248 190 Q C 1.400 177.337 176.000 -0.104 0.000 0.992 190 Q CA 0.911 56.655 55.803 -0.097 0.000 0.888 190 Q CB 0.297 28.954 28.738 -0.135 0.000 1.257 190 Q HN 0.933 nan 8.270 nan 0.000 0.462 191 G N 1.603 110.398 108.800 -0.008 0.000 2.225 191 G HA2 -0.307 3.653 3.960 0.001 0.000 0.254 191 G HA3 -0.307 3.653 3.960 0.001 0.000 0.254 191 G C -0.206 174.754 174.900 0.099 0.000 0.988 191 G CA 0.153 45.273 45.100 0.032 0.000 0.625 191 G HN 0.521 nan 8.290 nan 0.000 0.527 192 F N 3.326 123.199 119.950 -0.127 0.000 2.438 192 F HA 0.495 5.023 4.527 0.001 0.000 0.356 192 F C 1.843 177.583 175.800 -0.101 0.000 1.099 192 F CA -0.812 57.147 58.000 -0.069 0.000 1.185 192 F CB 0.876 39.774 39.000 -0.171 0.000 1.115 192 F HN 0.264 nan 8.300 nan 0.000 0.526 193 K N 2.648 122.797 120.400 -0.418 0.000 2.218 193 K HA -0.204 4.116 4.320 0.001 0.000 0.205 193 K C 0.405 176.625 176.600 -0.634 0.000 1.046 193 K CA 1.927 57.947 56.287 -0.446 0.000 0.933 193 K CB -0.227 32.102 32.500 -0.286 0.000 0.728 193 K HN 0.488 nan 8.250 nan 0.000 0.454 194 N N 0.352 118.330 118.700 -1.203 0.000 2.236 194 N HA 0.082 4.823 4.740 0.001 0.000 0.196 194 N C 0.795 175.997 175.510 -0.513 0.000 1.114 194 N CA 0.208 52.804 53.050 -0.757 0.000 0.859 194 N CB 0.654 38.747 38.487 -0.656 0.000 0.982 194 N HN 0.169 nan 8.380 nan 0.000 0.493 195 S N 1.745 117.101 115.700 -0.573 0.000 2.353 195 S HA -0.071 4.399 4.470 0.001 0.000 0.222 195 S C -0.648 173.592 174.600 -0.600 0.000 1.035 195 S CA 1.249 59.038 58.200 -0.684 0.000 1.025 195 S CB -0.912 61.505 63.200 -1.306 0.000 0.902 195 S HN 0.295 nan 8.310 nan 0.000 0.440 196 P HA -0.074 nan 4.420 nan 0.000 0.214 196 P C 1.508 178.810 177.300 0.003 0.000 1.163 196 P CA 1.456 64.551 63.100 -0.008 0.000 0.889 196 P CB -0.305 31.378 31.700 -0.029 0.000 0.790 197 T N -0.276 114.225 114.554 -0.089 0.000 2.708 197 T HA -0.105 4.245 4.350 0.001 0.000 0.266 197 T C 1.793 176.482 174.700 -0.018 0.000 1.037 197 T CA 1.135 63.197 62.100 -0.063 0.000 1.146 197 T CB -1.007 67.798 68.868 -0.106 0.000 0.865 197 T HN 0.040 nan 8.240 nan 0.000 0.435 198 L N -0.236 120.968 121.223 -0.032 0.000 2.083 198 L HA -0.032 4.309 4.340 0.001 0.000 0.209 198 L C 2.273 179.172 176.870 0.048 0.000 1.083 198 L CA 1.289 56.135 54.840 0.009 0.000 0.752 198 L CB -0.522 41.551 42.059 0.024 0.000 0.899 198 L HN 0.205 nan 8.230 nan 0.000 0.433 199 F N 1.203 121.144 119.950 -0.015 0.000 2.113 199 F HA -0.253 4.275 4.527 0.001 0.000 0.297 199 F C 2.213 178.039 175.800 0.043 0.000 1.103 199 F CA 1.973 60.016 58.000 0.072 0.000 1.248 199 F CB -0.218 38.907 39.000 0.208 0.000 0.999 199 F HN 0.087 nan 8.300 nan 0.000 0.475 200 D N -0.015 120.472 120.400 0.145 0.000 2.133 200 D HA -0.222 4.418 4.640 0.001 0.000 0.195 200 D C 2.020 178.346 176.300 0.043 0.000 0.997 200 D CA 1.933 55.976 54.000 0.071 0.000 0.840 200 D CB -0.110 40.750 40.800 0.101 0.000 0.947 200 D HN 0.525 nan 8.370 nan 0.000 0.452 201 E N -0.271 119.942 120.200 0.022 0.000 2.107 201 E HA -0.082 4.269 4.350 0.001 0.000 0.191 201 E C 2.159 178.747 176.600 -0.020 0.000 0.982 201 E CA 0.751 57.169 56.400 0.030 0.000 0.809 201 E CB -0.123 29.581 29.700 0.005 0.000 0.756 201 E HN 0.333 nan 8.360 nan 0.000 0.459 202 A N 1.517 124.270 122.820 -0.111 0.000 1.877 202 A HA -0.170 4.151 4.320 0.001 0.000 0.216 202 A C 2.189 179.660 177.584 -0.188 0.000 1.186 202 A CA 1.082 53.041 52.037 -0.130 0.000 0.620 202 A CB -0.534 18.376 19.000 -0.151 0.000 0.822 202 A HN 0.221 nan 8.150 nan 0.000 0.443 203 L N -1.078 119.886 121.223 -0.431 0.000 2.141 203 L HA -0.126 4.215 4.340 0.001 0.000 0.209 203 L C 2.273 178.971 176.870 -0.287 0.000 1.094 203 L CA 1.915 56.452 54.840 -0.505 0.000 0.763 203 L CB -0.724 40.861 42.059 -0.791 0.000 0.908 203 L HN 0.500 nan 8.230 nan 0.000 0.437 204 H N -0.137 118.829 119.070 -0.173 0.000 2.387 204 H HA -0.050 4.506 4.556 0.001 0.000 0.299 204 H C 2.328 177.625 175.328 -0.052 0.000 1.090 204 H CA 1.630 57.626 56.048 -0.087 0.000 1.332 204 H CB 0.222 29.949 29.762 -0.058 0.000 1.386 204 H HN 0.388 nan 8.280 nan 0.000 0.516 205 R N 0.256 120.796 120.500 0.066 0.000 2.075 205 R HA -0.095 4.245 4.340 0.001 0.000 0.232 205 R C 1.680 178.003 176.300 0.037 0.000 1.126 205 R CA 1.268 57.395 56.100 0.046 0.000 0.963 205 R CB 0.006 30.323 30.300 0.028 0.000 0.858 205 R HN 0.245 nan 8.270 nan 0.000 0.435 206 D N 0.469 120.878 120.400 0.015 0.000 2.264 206 D HA -0.054 4.587 4.640 0.001 0.000 0.208 206 D C 1.414 177.731 176.300 0.028 0.000 0.966 206 D CA 0.955 54.980 54.000 0.042 0.000 0.864 206 D CB 0.216 41.084 40.800 0.113 0.000 0.933 206 D HN 0.204 nan 8.370 nan 0.000 0.499 207 L N -0.301 120.918 121.223 -0.007 0.000 2.693 207 L HA 0.314 4.654 4.340 0.001 0.000 0.235 207 L C 2.074 179.027 176.870 0.138 0.000 1.127 207 L CA -0.159 54.700 54.840 0.031 0.000 0.914 207 L CB 0.198 42.200 42.059 -0.095 0.000 1.193 207 L HN -0.121 nan 8.230 nan 0.000 0.502 208 A N 1.069 123.953 122.820 0.107 0.000 1.849 208 A HA -0.317 4.003 4.320 0.001 0.000 0.217 208 A C 1.937 179.587 177.584 0.109 0.000 1.202 208 A CA 2.471 54.573 52.037 0.108 0.000 0.629 208 A CB -0.649 18.396 19.000 0.076 0.000 0.834 208 A HN 0.438 nan 8.150 nan 0.000 0.447 209 D N -1.616 118.844 120.400 0.100 0.000 2.133 209 D HA -0.212 4.428 4.640 0.001 0.000 0.195 209 D C 1.653 178.011 176.300 0.096 0.000 0.997 209 D CA 1.661 55.707 54.000 0.077 0.000 0.840 209 D CB -0.285 40.558 40.800 0.072 0.000 0.947 209 D HN 0.416 nan 8.370 nan 0.000 0.452 210 F N 0.974 120.948 119.950 0.039 0.000 2.161 210 F HA -0.067 4.460 4.527 0.001 0.000 0.300 210 F C 2.220 178.099 175.800 0.132 0.000 1.089 210 F CA 1.365 59.425 58.000 0.099 0.000 1.282 210 F CB -0.089 38.965 39.000 0.090 0.000 1.010 210 F HN -0.142 nan 8.300 nan 0.000 0.485 211 R N 0.163 120.768 120.500 0.176 0.000 2.148 211 R HA -0.080 4.260 4.340 0.001 0.000 0.227 211 R C 2.215 178.483 176.300 -0.052 0.000 1.103 211 R CA 1.623 57.765 56.100 0.070 0.000 0.983 211 R CB -0.374 30.003 30.300 0.129 0.000 0.874 211 R HN 0.396 nan 8.270 nan 0.000 0.451 212 I N 0.438 120.972 120.570 -0.061 0.000 2.353 212 I HA -0.200 3.971 4.170 0.001 0.000 0.248 212 I C 1.910 177.911 176.117 -0.192 0.000 1.119 212 I CA 0.923 62.169 61.300 -0.089 0.000 1.417 212 I CB -0.067 37.902 38.000 -0.051 0.000 1.078 212 I HN 0.107 nan 8.210 nan 0.000 0.421 213 Q N 0.023 119.619 119.800 -0.341 0.000 2.472 213 Q HA -0.003 4.337 4.340 0.001 0.000 0.208 213 Q C 0.137 175.594 176.000 -0.906 0.000 0.958 213 Q CA 0.925 56.379 55.803 -0.582 0.000 0.932 213 Q CB 0.058 28.389 28.738 -0.679 0.000 1.007 213 Q HN 0.588 nan 8.270 nan 0.000 0.508 214 H N -1.261 117.618 119.070 -0.318 0.000 2.439 214 H HA 0.220 4.776 4.556 0.001 0.000 0.230 214 H C -1.824 173.415 175.328 -0.149 0.000 1.420 214 H CA -1.740 54.143 56.048 -0.274 0.000 1.305 214 H CB 0.974 30.450 29.762 -0.475 0.000 1.667 214 H HN -0.000 nan 8.280 nan 0.000 0.515 215 P HA -0.158 nan 4.420 nan 0.000 0.217 215 P C 1.156 178.481 177.300 0.041 0.000 1.148 215 P CA 1.278 64.375 63.100 -0.006 0.000 0.828 215 P CB 0.503 32.192 31.700 -0.019 0.000 0.783 216 D N -1.190 119.249 120.400 0.065 0.000 2.277 216 D HA 0.014 4.654 4.640 0.001 0.000 0.208 216 D C 0.950 177.362 176.300 0.187 0.000 0.962 216 D CA 0.521 54.594 54.000 0.123 0.000 0.865 216 D CB -0.032 40.825 40.800 0.095 0.000 0.939 216 D HN 0.235 nan 8.370 nan 0.000 0.510 217 L N 1.205 122.504 121.223 0.126 0.000 2.418 217 L HA 0.212 4.552 4.340 0.001 0.000 0.265 217 L C 0.283 177.175 176.870 0.037 0.000 1.143 217 L CA -0.416 54.494 54.840 0.117 0.000 0.809 217 L CB 1.416 43.525 42.059 0.082 0.000 1.124 217 L HN -0.200 nan 8.230 nan 0.000 0.456 218 I N 3.569 124.124 120.570 -0.026 0.000 2.362 218 I HA 0.300 4.471 4.170 0.001 0.000 0.289 218 I C -0.517 175.582 176.117 -0.029 0.000 0.994 218 I CA -0.436 60.799 61.300 -0.109 0.000 1.158 218 I CB 1.655 39.476 38.000 -0.299 0.000 1.315 218 I HN 0.305 nan 8.210 nan 0.000 0.451 219 L N 8.342 129.566 121.223 0.001 0.000 2.343 219 L HA 0.556 4.896 4.340 0.001 0.000 0.278 219 L C -1.344 175.520 176.870 -0.010 0.000 0.996 219 L CA -0.432 54.412 54.840 0.007 0.000 0.831 219 L CB 1.393 43.501 42.059 0.081 0.000 1.232 219 L HN 0.274 nan 8.230 nan 0.000 0.413 220 L N 4.844 126.038 121.223 -0.049 0.000 2.307 220 L HA 0.578 4.918 4.340 0.001 0.000 0.284 220 L C -0.278 176.622 176.870 0.050 0.000 1.023 220 L CA 0.018 54.867 54.840 0.014 0.000 0.810 220 L CB 1.708 43.773 42.059 0.009 0.000 1.231 220 L HN 0.632 nan 8.230 nan 0.000 0.423 221 Q N 3.040 122.895 119.800 0.090 0.000 2.340 221 Q HA 0.396 4.737 4.340 0.001 0.000 0.268 221 Q C -1.575 174.561 176.000 0.226 0.000 1.031 221 Q CA -0.585 55.257 55.803 0.064 0.000 0.804 221 Q CB 2.678 31.281 28.738 -0.224 0.000 1.286 221 Q HN 0.468 nan 8.270 nan 0.000 0.448 222 Y N 3.867 124.224 120.300 0.095 0.000 2.628 222 Y HA 0.269 4.820 4.550 0.001 0.000 0.354 222 Y C 0.064 176.005 175.900 0.069 0.000 1.061 222 Y CA -0.375 57.769 58.100 0.074 0.000 1.251 222 Y CB -0.137 38.331 38.460 0.014 0.000 1.098 222 Y HN 0.682 nan 8.280 nan 0.000 0.626 223 V N 0.723 120.585 119.914 -0.085 0.000 0.685 223 V HA -0.499 3.621 4.120 0.001 0.000 0.092 223 V C 1.163 177.340 176.094 0.138 0.000 0.864 223 V CA 2.108 64.432 62.300 0.041 0.000 3.115 223 V CB -1.035 30.683 31.823 -0.174 0.000 0.240 223 V HN 0.743 nan 8.190 nan 0.000 0.180 224 D N 0.750 121.098 120.400 -0.088 0.000 2.363 224 D HA 0.170 4.810 4.640 0.001 0.000 0.214 224 D C -0.081 176.207 176.300 -0.020 0.000 1.093 224 D CA 0.303 54.223 54.000 -0.133 0.000 0.837 224 D CB -0.140 40.408 40.800 -0.421 0.000 0.948 224 D HN 0.675 nan 8.370 nan 0.000 0.507 225 D N 1.101 121.556 120.400 0.091 0.000 2.392 225 D HA 0.320 4.961 4.640 0.001 0.000 0.228 225 D C -0.008 176.470 176.300 0.296 0.000 1.074 225 D CA -0.326 53.796 54.000 0.204 0.000 0.838 225 D CB 1.802 42.742 40.800 0.233 0.000 1.067 225 D HN 0.139 nan 8.370 nan 0.000 0.511 226 L N 2.017 123.328 121.223 0.146 0.000 2.329 226 L HA 0.556 4.897 4.340 0.001 0.000 0.279 226 L C -0.551 176.168 176.870 -0.251 0.000 1.014 226 L CA -1.176 53.653 54.840 -0.017 0.000 0.814 226 L CB 1.814 43.810 42.059 -0.104 0.000 1.257 226 L HN 0.094 nan 8.230 nan 0.000 0.424 227 L N 3.931 124.905 121.223 -0.415 0.000 2.372 227 L HA 0.552 4.892 4.340 0.001 0.000 0.274 227 L C -1.236 175.462 176.870 -0.286 0.000 0.988 227 L CA -0.324 54.155 54.840 -0.602 0.000 0.833 227 L CB 1.696 43.052 42.059 -1.172 0.000 1.236 227 L HN 0.471 nan 8.230 nan 0.000 0.410 228 L N 5.205 126.327 121.223 -0.168 0.000 2.295 228 L HA 0.907 5.247 4.340 0.001 0.000 0.285 228 L C -0.444 176.464 176.870 0.064 0.000 1.035 228 L CA -0.041 54.774 54.840 -0.042 0.000 0.806 228 L CB 1.481 43.527 42.059 -0.021 0.000 1.214 228 L HN 0.777 nan 8.230 nan 0.000 0.426 229 A N 4.376 127.258 122.820 0.103 0.000 2.343 229 A HA 0.952 5.272 4.320 0.001 0.000 0.316 229 A C -0.827 176.940 177.584 0.306 0.000 1.104 229 A CA -0.021 52.172 52.037 0.261 0.000 0.768 229 A CB 1.243 20.361 19.000 0.196 0.000 1.213 229 A HN 0.997 nan 8.150 nan 0.000 0.456 230 A N 1.330 124.366 122.820 0.361 0.000 2.430 230 A HA 0.724 5.044 4.320 0.001 0.000 0.300 230 A C 0.760 178.510 177.584 0.278 0.000 1.124 230 A CA 0.031 52.266 52.037 0.331 0.000 0.766 230 A CB 0.695 19.813 19.000 0.197 0.000 1.328 230 A HN 0.719 nan 8.150 nan 0.000 0.424 231 T N 0.858 115.466 114.554 0.089 0.000 2.896 231 T HA 0.079 4.429 4.350 0.001 0.000 0.263 231 T C 1.000 175.808 174.700 0.181 0.000 1.050 231 T CA 1.667 63.762 62.100 -0.008 0.000 1.140 231 T CB -0.244 68.532 68.868 -0.152 0.000 0.877 231 T HN 1.049 nan 8.240 nan 0.000 0.457 232 S N 0.172 115.878 115.700 0.010 0.000 2.600 232 S HA 0.453 4.923 4.470 0.001 0.000 0.300 232 S C 0.626 174.734 174.600 -0.819 0.000 1.087 232 S CA -0.910 57.108 58.200 -0.304 0.000 0.965 232 S CB 2.504 65.581 63.200 -0.204 0.000 1.089 232 S HN 0.256 nan 8.310 nan 0.000 0.496 233 E N -0.225 118.975 120.200 -1.667 0.000 2.209 233 E HA -0.168 4.182 4.350 0.001 0.000 0.196 233 E C 1.486 177.749 176.600 -0.562 0.000 0.993 233 E CA 0.975 56.460 56.400 -1.526 0.000 0.819 233 E CB -0.091 28.547 29.700 -1.769 0.000 0.745 233 E HN 0.650 nan 8.360 nan 0.000 0.477 234 L N 1.174 122.158 121.223 -0.398 0.000 2.049 234 L HA -0.099 4.242 4.340 0.001 0.000 0.203 234 L C 1.605 178.421 176.870 -0.092 0.000 1.074 234 L CA 1.878 56.610 54.840 -0.180 0.000 0.749 234 L CB -0.380 41.596 42.059 -0.138 0.000 0.907 234 L HN -0.010 nan 8.230 nan 0.000 0.439 235 D N -0.886 119.458 120.400 -0.093 0.000 2.158 235 D HA -0.263 4.378 4.640 0.001 0.000 0.197 235 D C 2.386 178.694 176.300 0.014 0.000 0.995 235 D CA 1.524 55.512 54.000 -0.019 0.000 0.846 235 D CB -0.700 40.097 40.800 -0.004 0.000 0.941 235 D HN 0.530 nan 8.370 nan 0.000 0.456 236 C N 0.661 119.959 119.300 -0.003 0.000 2.432 236 C HA -0.138 4.323 4.460 0.001 0.000 0.277 236 C C 2.608 177.655 174.990 0.096 0.000 1.249 236 C CA 0.913 59.968 59.018 0.062 0.000 1.725 236 C CB -0.986 26.809 27.740 0.090 0.000 2.028 236 C HN 0.342 nan 8.230 nan 0.000 0.477 237 Q N -0.224 119.642 119.800 0.109 0.000 2.061 237 Q HA -0.261 4.079 4.340 0.001 0.000 0.204 237 Q C 2.312 178.464 176.000 0.253 0.000 0.984 237 Q CA 2.057 58.021 55.803 0.268 0.000 0.846 237 Q CB -0.277 28.576 28.738 0.191 0.000 0.902 237 Q HN 0.760 nan 8.270 nan 0.000 0.421 238 Q N -0.435 119.444 119.800 0.132 0.000 2.167 238 Q HA -0.089 4.251 4.340 0.001 0.000 0.202 238 Q C 2.133 178.182 176.000 0.081 0.000 0.970 238 Q CA 1.078 56.950 55.803 0.114 0.000 0.855 238 Q CB -0.165 28.617 28.738 0.074 0.000 0.911 238 Q HN 0.462 nan 8.270 nan 0.000 0.438 239 G N 0.612 109.438 108.800 0.044 0.000 2.414 239 G HA2 -0.225 3.736 3.960 0.001 0.000 0.215 239 G HA3 -0.225 3.736 3.960 0.001 0.000 0.215 239 G C 1.415 176.329 174.900 0.023 0.000 1.188 239 G CA 1.197 46.282 45.100 -0.025 0.000 0.783 239 G HN 0.232 nan 8.290 nan 0.000 0.537 240 T N 0.811 115.396 114.554 0.051 0.000 2.699 240 T HA -0.134 4.217 4.350 0.001 0.000 0.268 240 T C 2.480 177.171 174.700 -0.015 0.000 1.036 240 T CA 1.364 63.456 62.100 -0.014 0.000 1.147 240 T CB -0.152 68.675 68.868 -0.067 0.000 0.862 240 T HN 0.259 nan 8.240 nan 0.000 0.446 241 R N 0.932 121.534 120.500 0.170 0.000 2.070 241 R HA 0.042 4.382 4.340 0.001 0.000 0.233 241 R C 2.903 179.093 176.300 -0.183 0.000 1.137 241 R CA 1.358 57.490 56.100 0.054 0.000 0.945 241 R CB -0.608 29.941 30.300 0.415 0.000 0.845 241 R HN 0.373 nan 8.270 nan 0.000 0.430 242 A N 1.428 124.263 122.820 0.024 0.000 1.940 242 A HA -0.164 4.156 4.320 0.001 0.000 0.219 242 A C 2.095 179.718 177.584 0.065 0.000 1.176 242 A CA 1.133 53.248 52.037 0.131 0.000 0.631 242 A CB -0.420 18.712 19.000 0.220 0.000 0.814 242 A HN 0.233 nan 8.150 nan 0.000 0.446 243 L N -0.372 120.771 121.223 -0.134 0.000 2.027 243 L HA -0.033 4.308 4.340 0.001 0.000 0.206 243 L C 2.257 178.835 176.870 -0.486 0.000 1.074 243 L CA 1.634 56.140 54.840 -0.556 0.000 0.745 243 L CB -0.723 41.029 42.059 -0.512 0.000 0.898 243 L HN 0.376 nan 8.230 nan 0.000 0.433 244 L N -0.689 120.221 121.223 -0.521 0.000 2.012 244 L HA -0.251 4.089 4.340 0.001 0.000 0.210 244 L C 2.695 179.243 176.870 -0.538 0.000 1.073 244 L CA 1.651 56.097 54.840 -0.656 0.000 0.748 244 L CB -0.615 40.868 42.059 -0.959 0.000 0.891 244 L HN 0.388 nan 8.230 nan 0.000 0.431 245 Q N -0.356 119.133 119.800 -0.520 0.000 2.084 245 Q HA -0.173 4.167 4.340 0.001 0.000 0.202 245 Q C 2.065 178.016 176.000 -0.082 0.000 0.978 245 Q CA 2.427 58.128 55.803 -0.170 0.000 0.844 245 Q CB -0.317 28.428 28.738 0.013 0.000 0.898 245 Q HN 0.385 nan 8.270 nan 0.000 0.426 246 T N 0.717 115.206 114.554 -0.108 0.000 2.737 246 T HA -0.056 4.294 4.350 0.001 0.000 0.265 246 T C 1.724 176.379 174.700 -0.076 0.000 1.038 246 T CA 1.261 63.326 62.100 -0.058 0.000 1.144 246 T CB -0.257 68.565 68.868 -0.077 0.000 0.866 246 T HN 0.215 nan 8.240 nan 0.000 0.434 247 L N 0.732 121.857 121.223 -0.164 0.000 2.012 247 L HA -0.060 4.280 4.340 0.001 0.000 0.210 247 L C 3.030 179.903 176.870 0.006 0.000 1.073 247 L CA 1.524 56.328 54.840 -0.061 0.000 0.748 247 L CB -1.164 40.790 42.059 -0.176 0.000 0.891 247 L HN 0.367 nan 8.230 nan 0.000 0.431 248 G N 0.089 108.841 108.800 -0.080 0.000 2.459 248 G HA2 -0.273 3.688 3.960 0.001 0.000 0.217 248 G HA3 -0.273 3.688 3.960 0.001 0.000 0.217 248 G C 1.350 176.245 174.900 -0.008 0.000 1.183 248 G CA 0.812 45.885 45.100 -0.044 0.000 0.776 248 G HN 0.349 nan 8.290 nan 0.000 0.552 249 N N 0.441 119.144 118.700 0.005 0.000 2.381 249 N HA -0.004 4.737 4.740 0.001 0.000 0.182 249 N C 2.114 177.625 175.510 0.001 0.000 1.025 249 N CA 0.495 53.555 53.050 0.015 0.000 0.888 249 N CB -0.100 38.407 38.487 0.034 0.000 0.965 249 N HN 0.307 nan 8.380 nan 0.000 0.438 250 L N -0.582 120.647 121.223 0.010 0.000 2.418 250 L HA 0.089 4.429 4.340 0.001 0.000 0.218 250 L C 1.348 178.103 176.870 -0.191 0.000 1.125 250 L CA 0.599 55.431 54.840 -0.013 0.000 0.835 250 L CB -0.089 42.056 42.059 0.143 0.000 0.953 250 L HN 0.258 nan 8.230 nan 0.000 0.454 251 G N -1.861 106.831 108.800 -0.180 0.000 2.192 251 G HA2 -0.237 3.723 3.960 0.001 0.000 0.193 251 G HA3 -0.237 3.723 3.960 0.001 0.000 0.193 251 G C -0.136 174.573 174.900 -0.318 0.000 0.999 251 G CA -0.626 44.319 45.100 -0.259 0.000 0.659 251 G HN 0.144 nan 8.290 nan 0.000 0.503 252 Y N 0.612 120.912 120.300 0.000 0.000 2.374 252 Y HA 0.838 5.389 4.550 0.001 0.000 0.322 252 Y C 0.932 176.817 175.900 -0.026 0.000 1.275 252 Y CA -0.745 57.363 58.100 0.013 0.000 1.307 252 Y CB 0.843 39.306 38.460 0.005 0.000 1.282 252 Y HN -0.029 nan 8.280 nan 0.000 0.509 253 R N 1.082 121.677 120.500 0.158 0.000 2.532 253 R HA 0.717 5.057 4.340 0.001 0.000 0.297 253 R C -1.042 175.280 176.300 0.037 0.000 0.984 253 R CA -1.108 55.030 56.100 0.063 0.000 0.884 253 R CB 1.730 32.080 30.300 0.083 0.000 1.182 253 R HN 0.775 nan 8.270 nan 0.000 0.442 254 A N 1.279 124.081 122.820 -0.030 0.000 2.295 254 A HA 0.490 4.810 4.320 0.001 0.000 0.318 254 A C -0.126 177.600 177.584 0.236 0.000 1.134 254 A CA -0.440 51.600 52.037 0.005 0.000 0.827 254 A CB 1.260 20.137 19.000 -0.204 0.000 1.136 254 A HN 0.530 nan 8.150 nan 0.000 0.493 255 S N 0.800 116.642 115.700 0.236 0.000 2.411 255 S HA 0.431 4.901 4.470 0.001 0.000 0.294 255 S C 1.174 175.960 174.600 0.310 0.000 1.115 255 S CA -0.081 58.265 58.200 0.243 0.000 1.071 255 S CB 0.491 63.755 63.200 0.107 0.000 0.967 255 S HN 1.271 nan 8.310 nan 0.000 0.488 256 A N 5.506 128.471 122.820 0.242 0.000 1.933 256 A HA -0.046 4.275 4.320 0.001 0.000 0.218 256 A C 2.061 179.551 177.584 -0.157 0.000 1.175 256 A CA 1.682 53.576 52.037 -0.238 0.000 0.628 256 A CB -0.563 18.115 19.000 -0.537 0.000 0.814 256 A HN 0.746 nan 8.150 nan 0.000 0.444 257 K N 0.458 120.824 120.400 -0.057 0.000 2.097 257 K HA -0.097 4.223 4.320 0.001 0.000 0.206 257 K C 1.654 178.239 176.600 -0.025 0.000 1.049 257 K CA 1.997 58.257 56.287 -0.044 0.000 0.933 257 K CB -0.224 32.265 32.500 -0.018 0.000 0.717 257 K HN 0.512 nan 8.250 nan 0.000 0.442 258 K N -0.136 120.267 120.400 0.006 0.000 2.323 258 K HA 0.245 4.566 4.320 0.001 0.000 0.197 258 K C 0.199 176.812 176.600 0.021 0.000 1.043 258 K CA 0.375 56.670 56.287 0.014 0.000 0.997 258 K CB 0.212 32.726 32.500 0.023 0.000 0.807 258 K HN 0.133 nan 8.250 nan 0.000 0.497 259 A N 2.679 125.524 122.820 0.041 0.000 2.572 259 A HA -0.130 4.191 4.320 0.001 0.000 0.256 259 A C -0.354 177.221 177.584 -0.015 0.000 1.041 259 A CA 0.616 52.685 52.037 0.053 0.000 0.790 259 A CB -0.245 18.836 19.000 0.134 0.000 0.947 259 A HN 0.282 nan 8.150 nan 0.000 0.518 260 Q N 2.482 122.276 119.800 -0.010 0.000 2.465 260 Q HA 0.438 4.779 4.340 0.001 0.000 0.237 260 Q C -0.698 175.275 176.000 -0.046 0.000 1.051 260 Q CA 0.033 55.826 55.803 -0.016 0.000 0.874 260 Q CB 0.994 29.742 28.738 0.017 0.000 1.207 260 Q HN 0.758 nan 8.270 nan 0.000 0.508 261 I N 0.553 121.058 120.570 -0.108 0.000 2.440 261 I HA 0.117 4.287 4.170 0.001 0.000 0.294 261 I C 0.415 176.509 176.117 -0.038 0.000 0.995 261 I CA -0.875 60.311 61.300 -0.190 0.000 1.306 261 I CB 1.397 39.076 38.000 -0.535 0.000 1.407 261 I HN 0.692 nan 8.210 nan 0.000 0.501 262 C N 4.879 124.191 119.300 0.019 0.000 2.769 262 C HA -0.168 4.293 4.460 0.001 0.000 0.222 262 C C 0.451 175.595 174.990 0.256 0.000 1.371 262 C CA 0.268 59.395 59.018 0.182 0.000 2.390 262 C CB -2.653 25.203 27.740 0.193 0.000 1.523 262 C HN 0.618 nan 8.230 nan 0.000 0.394 263 Q N 0.171 120.080 119.800 0.183 0.000 2.359 263 Q HA 0.407 4.747 4.340 0.001 0.000 0.275 263 Q C 0.549 176.497 176.000 -0.086 0.000 1.082 263 Q CA -0.603 55.259 55.803 0.099 0.000 0.849 263 Q CB 1.284 30.064 28.738 0.071 0.000 1.377 263 Q HN 0.551 nan 8.270 nan 0.000 0.452 264 K N 0.198 120.445 120.400 -0.255 0.000 2.358 264 K HA 0.140 4.460 4.320 0.001 0.000 0.197 264 K C -0.035 176.426 176.600 -0.231 0.000 1.025 264 K CA 0.187 56.146 56.287 -0.547 0.000 1.104 264 K CB 0.889 32.957 32.500 -0.720 0.000 0.855 264 K HN 0.436 nan 8.250 nan 0.000 0.531 265 Q N 1.157 120.933 119.800 -0.040 0.000 2.268 265 Q HA 0.317 4.658 4.340 0.001 0.000 0.266 265 Q C -1.638 174.424 176.000 0.105 0.000 1.006 265 Q CA -0.654 55.186 55.803 0.062 0.000 0.824 265 Q CB 2.070 30.813 28.738 0.010 0.000 1.306 265 Q HN 0.012 nan 8.270 nan 0.000 0.424 266 V N -0.321 119.675 119.914 0.137 0.000 3.188 266 V HA 0.660 4.781 4.120 0.001 0.000 0.305 266 V C -1.505 174.639 176.094 0.083 0.000 1.232 266 V CA -1.159 61.201 62.300 0.100 0.000 1.043 266 V CB 2.178 34.065 31.823 0.107 0.000 1.068 266 V HN 0.714 nan 8.190 nan 0.000 0.439 267 K N 1.658 122.106 120.400 0.080 0.000 2.211 267 K HA 0.658 4.979 4.320 0.001 0.000 0.275 267 K C -1.826 174.869 176.600 0.159 0.000 1.024 267 K CA -0.471 55.866 56.287 0.084 0.000 0.887 267 K CB 1.526 34.054 32.500 0.045 0.000 1.084 267 K HN 0.791 nan 8.250 nan 0.000 0.463 268 Y N 3.563 123.855 120.300 -0.013 0.000 2.298 268 Y HA 0.168 4.719 4.550 0.001 0.000 0.322 268 Y C -0.419 175.487 175.900 0.010 0.000 1.138 268 Y CA -1.049 57.035 58.100 -0.027 0.000 1.127 268 Y CB 0.542 38.955 38.460 -0.079 0.000 1.178 268 Y HN 0.634 nan 8.280 nan 0.000 0.428 269 L N 6.348 127.291 121.223 -0.465 0.000 3.634 269 L HA -0.306 4.035 4.340 0.001 0.000 0.423 269 L C 1.128 177.854 176.870 -0.241 0.000 1.253 269 L CA 1.146 55.712 54.840 -0.457 0.000 0.885 269 L CB -1.695 39.925 42.059 -0.732 0.000 1.789 269 L HN 1.210 nan 8.230 nan 0.000 0.904 270 G N -2.467 106.216 108.800 -0.195 0.000 2.205 270 G HA2 -0.346 3.615 3.960 0.001 0.000 0.261 270 G HA3 -0.346 3.615 3.960 0.001 0.000 0.261 270 G C 0.009 174.718 174.900 -0.319 0.000 0.980 270 G CA 0.540 45.484 45.100 -0.259 0.000 0.632 270 G HN 0.461 nan 8.290 nan 0.000 0.533 271 Y N -1.154 119.081 120.300 -0.107 0.000 2.453 271 Y HA 0.702 5.252 4.550 0.001 0.000 0.326 271 Y C 0.307 176.185 175.900 -0.036 0.000 1.186 271 Y CA -1.131 56.928 58.100 -0.069 0.000 1.200 271 Y CB 1.596 40.007 38.460 -0.082 0.000 1.247 271 Y HN 0.154 nan 8.280 nan 0.000 0.482 272 L N 3.261 124.572 121.223 0.147 0.000 2.295 272 L HA 0.478 4.818 4.340 0.001 0.000 0.281 272 L C -1.663 175.257 176.870 0.084 0.000 1.018 272 L CA -0.598 54.294 54.840 0.086 0.000 0.841 272 L CB 0.193 42.282 42.059 0.050 0.000 1.218 272 L HN 0.438 nan 8.230 nan 0.000 0.424 273 L N 5.649 126.912 121.223 0.067 0.000 2.290 273 L HA 0.559 4.900 4.340 0.001 0.000 0.284 273 L C -0.099 176.850 176.870 0.131 0.000 1.078 273 L CA 0.279 55.147 54.840 0.047 0.000 0.815 273 L CB 0.830 42.813 42.059 -0.126 0.000 1.162 273 L HN 0.622 nan 8.230 nan 0.000 0.435 274 K N 2.586 123.054 120.400 0.113 0.000 2.570 274 K HA 0.253 4.574 4.320 0.001 0.000 0.256 274 K C -0.236 176.381 176.600 0.028 0.000 0.939 274 K CA -0.366 55.960 56.287 0.065 0.000 0.833 274 K CB 0.953 33.468 32.500 0.026 0.000 1.318 274 K HN 0.639 nan 8.250 nan 0.000 0.433 275 E N 1.556 121.739 120.200 -0.029 0.000 3.680 275 E HA -0.290 4.060 4.350 0.001 0.000 0.309 275 E C 0.444 177.040 176.600 -0.008 0.000 0.793 275 E CA 1.113 57.483 56.400 -0.051 0.000 1.083 275 E CB -1.177 28.500 29.700 -0.038 0.000 1.548 275 E HN 1.129 nan 8.360 nan 0.000 0.456 276 G N -0.136 108.697 108.800 0.054 0.000 2.135 276 G HA2 -0.232 3.729 3.960 0.001 0.000 0.183 276 G HA3 -0.232 3.729 3.960 0.001 0.000 0.183 276 G C -0.201 174.711 174.900 0.020 0.000 1.004 276 G CA 0.106 45.247 45.100 0.067 0.000 0.677 276 G HN 0.076 nan 8.290 nan 0.000 0.512 277 Q N 0.026 119.836 119.800 0.016 0.000 2.266 277 Q HA 0.796 5.137 4.340 0.001 0.000 0.261 277 Q C 0.954 176.942 176.000 -0.021 0.000 0.985 277 Q CA -0.330 55.471 55.803 -0.003 0.000 0.873 277 Q CB 1.661 30.405 28.738 0.010 0.000 1.306 277 Q HN 0.582 nan 8.270 nan 0.000 0.447 278 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 56.049 56.100 -0.085 0.000 0.921 278 R CB 0.000 30.348 30.300 0.079 0.000 0.687 278 R HN 0.000 nan 8.270 nan 0.000 0.535