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 1urd_1_A DATA FIRST_RESID 30 DATA SEQUENCE QTITVWSWQT GPELQDVKQI AAQWAKAHGD KVIVVDQSSN PKGFQFYATA DATA SEQUENCE ARTGKGPDVV FGMPHDNNGV FAEEGLMAPV PSGVLNTGLY APNTIDAIKV DATA SEQUENCE NGTMYSVPVS VQVAAIYYNK KLVPQPPQTW AEFVKDANAH GFMYDQANLY DATA SEQUENCE FDYAIIGGYG GYVFKDNNGT LDPNNIGLDT PGAVQAYTLM RDMVSKYHWM DATA SEQUENCE TPSTNGSIAK AEFLAGKIGM YVSGPWDTAD IEKAKIDFGV TPWPTLPNGK DATA SEQUENCE HATPFLGVIT AFVNKESKTQ AADWSLVQAL TSAQAQQMYF RDSQQIPALL DATA SEQUENCE SVQRSSAVQS SPTFKAFVEQ LRYAVPMPNI PQMQAVWQAM SILQNIIAGK DATA SEQUENCE VSPEQGAKDF VQNIQKGIMA 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 30 Q HA 0.000 nan 4.340 nan 0.000 0.214 30 Q C 0.000 176.032 176.000 0.054 0.000 1.003 30 Q CA 0.000 55.828 55.803 0.042 0.000 1.022 30 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 31 T N 1.787 116.369 114.554 0.045 0.000 2.824 31 T HA 0.581 4.927 4.350 -0.005 0.000 0.280 31 T C -0.274 174.447 174.700 0.036 0.000 0.995 31 T CA -0.297 61.834 62.100 0.051 0.000 1.009 31 T CB 1.228 70.121 68.868 0.043 0.000 0.955 31 T HN 0.063 nan 8.240 nan 0.000 0.452 32 I N 2.865 123.459 120.570 0.040 0.000 2.315 32 I HA 0.249 4.416 4.170 -0.005 0.000 0.291 32 I C 0.404 176.502 176.117 -0.031 0.000 1.006 32 I CA -0.442 60.849 61.300 -0.014 0.000 1.265 32 I CB 1.276 39.251 38.000 -0.040 0.000 1.387 32 I HN 0.502 nan 8.210 nan 0.000 0.475 33 T N 6.081 120.602 114.554 -0.056 0.000 2.767 33 T HA 0.431 4.778 4.350 -0.005 0.000 0.284 33 T C -0.161 174.496 174.700 -0.071 0.000 0.973 33 T CA -0.407 61.677 62.100 -0.028 0.000 0.996 33 T CB 1.538 70.402 68.868 -0.006 0.000 0.927 33 T HN 0.172 nan 8.240 nan 0.000 0.456 34 V N 3.874 123.794 119.914 0.010 0.000 2.459 34 V HA 0.431 4.548 4.120 -0.005 0.000 0.295 34 V C -0.964 175.277 176.094 0.244 0.000 1.029 34 V CA -0.989 61.323 62.300 0.020 0.000 0.874 34 V CB 1.518 33.322 31.823 -0.032 0.000 0.985 34 V HN 0.791 nan 8.190 nan 0.000 0.438 35 W N 2.775 124.050 121.300 -0.041 0.000 2.376 35 W HA 0.632 5.289 4.660 -0.004 0.000 0.312 35 W C 0.423 176.951 176.519 0.014 0.000 1.060 35 W CA -0.838 56.470 57.345 -0.062 0.000 1.221 35 W CB 1.698 31.150 29.460 -0.013 0.000 1.281 35 W HN 0.504 nan 8.180 nan 0.000 0.456 36 S N 3.346 119.117 115.700 0.119 0.000 2.454 36 S HA 0.405 4.872 4.470 -0.005 0.000 0.306 36 S C 0.075 174.715 174.600 0.068 0.000 1.100 36 S CA -0.464 57.868 58.200 0.220 0.000 1.087 36 S CB 0.703 64.009 63.200 0.176 0.000 1.019 36 S HN 0.600 nan 8.310 nan 0.000 0.480 37 W N 2.851 124.250 121.300 0.164 0.000 3.239 37 W HA 0.246 4.903 4.660 -0.006 0.000 0.348 37 W C 0.106 176.698 176.519 0.122 0.000 1.183 37 W CA -0.295 57.135 57.345 0.141 0.000 1.819 37 W CB 0.531 30.151 29.460 0.266 0.000 1.091 37 W HN 0.539 nan 8.180 nan 0.000 0.629 38 Q N 0.169 120.142 119.800 0.287 0.000 2.282 38 Q HA 0.330 4.667 4.340 -0.005 0.000 0.260 38 Q C 0.145 176.224 176.000 0.132 0.000 0.964 38 Q CA 0.198 56.132 55.803 0.218 0.000 0.880 38 Q CB 2.901 31.789 28.738 0.251 0.000 1.286 38 Q HN -0.211 nan 8.270 nan 0.000 0.445 39 T N -0.386 114.228 114.554 0.099 0.000 2.718 39 T HA 0.755 5.101 4.350 -0.005 0.000 0.267 39 T C 0.305 175.041 174.700 0.060 0.000 0.957 39 T CA 0.555 62.684 62.100 0.048 0.000 1.025 39 T CB 0.943 69.820 68.868 0.015 0.000 1.355 39 T HN 0.828 nan 8.240 nan 0.000 0.572 40 G N 1.203 110.027 108.800 0.039 0.000 2.564 40 G HA2 -0.184 3.772 3.960 -0.005 0.000 0.273 40 G HA3 -0.184 3.772 3.960 -0.005 0.000 0.273 40 G C -1.829 173.100 174.900 0.049 0.000 1.242 40 G CA 0.178 45.305 45.100 0.045 0.000 0.951 40 G HN 0.667 nan 8.290 nan 0.000 0.564 41 P HA 0.026 nan 4.420 nan 0.000 0.218 41 P C 1.568 178.925 177.300 0.094 0.000 1.148 41 P CA 1.815 64.957 63.100 0.070 0.000 0.822 41 P CB -0.027 31.715 31.700 0.071 0.000 0.784 42 E N -0.700 119.560 120.200 0.099 0.000 2.106 42 E HA -0.176 4.170 4.350 -0.005 0.000 0.192 42 E C 1.800 178.422 176.600 0.036 0.000 0.984 42 E CA 0.599 57.055 56.400 0.094 0.000 0.806 42 E CB -0.456 29.274 29.700 0.050 0.000 0.750 42 E HN 0.036 nan 8.360 nan 0.000 0.458 43 L N 1.020 122.263 121.223 0.033 0.000 2.093 43 L HA -0.181 4.156 4.340 -0.005 0.000 0.208 43 L C 2.160 179.028 176.870 -0.003 0.000 1.085 43 L CA 1.629 56.468 54.840 -0.003 0.000 0.755 43 L CB -0.296 41.765 42.059 0.003 0.000 0.904 43 L HN 0.098 nan 8.230 nan 0.000 0.435 44 Q N -0.233 119.582 119.800 0.026 0.000 2.124 44 Q HA -0.186 4.151 4.340 -0.005 0.000 0.202 44 Q C 1.896 177.924 176.000 0.047 0.000 0.977 44 Q CA 1.706 57.527 55.803 0.030 0.000 0.850 44 Q CB -0.355 28.405 28.738 0.037 0.000 0.901 44 Q HN 0.611 nan 8.270 nan 0.000 0.429 45 D N -0.123 120.333 120.400 0.093 0.000 2.144 45 D HA -0.093 4.544 4.640 -0.005 0.000 0.200 45 D C 2.076 178.447 176.300 0.119 0.000 0.978 45 D CA 0.635 54.721 54.000 0.144 0.000 0.833 45 D CB -0.025 40.952 40.800 0.296 0.000 0.961 45 D HN 0.027 nan 8.370 nan 0.000 0.470 46 V N 1.259 121.199 119.914 0.043 0.000 2.343 46 V HA -0.242 3.875 4.120 -0.005 0.000 0.247 46 V C 2.343 178.387 176.094 -0.084 0.000 1.051 46 V CA 1.587 63.806 62.300 -0.133 0.000 1.036 46 V CB -0.319 31.247 31.823 -0.429 0.000 0.654 46 V HN 0.169 nan 8.190 nan 0.000 0.451 47 K N -0.501 119.872 120.400 -0.045 0.000 2.097 47 K HA -0.207 4.109 4.320 -0.005 0.000 0.206 47 K C 2.279 178.888 176.600 0.014 0.000 1.049 47 K CA 1.496 57.773 56.287 -0.017 0.000 0.933 47 K CB -0.191 32.304 32.500 -0.008 0.000 0.717 47 K HN 0.557 nan 8.250 nan 0.000 0.442 48 Q N 0.540 120.355 119.800 0.026 0.000 2.050 48 Q HA -0.115 4.221 4.340 -0.005 0.000 0.202 48 Q C 2.172 178.204 176.000 0.053 0.000 0.980 48 Q CA 1.332 57.158 55.803 0.040 0.000 0.840 48 Q CB -0.130 28.633 28.738 0.041 0.000 0.898 48 Q HN 0.316 nan 8.270 nan 0.000 0.424 49 I N 0.656 121.254 120.570 0.048 0.000 2.226 49 I HA -0.270 3.897 4.170 -0.005 0.000 0.245 49 I C 2.409 178.591 176.117 0.107 0.000 1.100 49 I CA 0.902 62.242 61.300 0.067 0.000 1.374 49 I CB -0.381 37.642 38.000 0.039 0.000 1.057 49 I HN 0.171 nan 8.210 nan 0.000 0.413 50 A N 0.746 123.602 122.820 0.060 0.000 1.902 50 A HA -0.150 4.167 4.320 -0.005 0.000 0.217 50 A C 2.544 180.240 177.584 0.186 0.000 1.181 50 A CA 1.811 53.900 52.037 0.087 0.000 0.623 50 A CB -0.780 18.219 19.000 -0.001 0.000 0.818 50 A HN 0.426 nan 8.150 nan 0.000 0.443 51 A N -0.754 122.140 122.820 0.124 0.000 1.933 51 A HA -0.196 4.121 4.320 -0.005 0.000 0.218 51 A C 2.118 179.783 177.584 0.135 0.000 1.175 51 A CA 1.618 53.726 52.037 0.118 0.000 0.628 51 A CB -0.529 18.515 19.000 0.073 0.000 0.814 51 A HN 0.654 nan 8.150 nan 0.000 0.444 52 Q N -2.153 117.730 119.800 0.139 0.000 2.119 52 Q HA -0.217 4.120 4.340 -0.005 0.000 0.201 52 Q C 1.922 178.030 176.000 0.180 0.000 0.972 52 Q CA 1.591 57.470 55.803 0.126 0.000 0.847 52 Q CB -0.250 28.556 28.738 0.112 0.000 0.903 52 Q HN 0.890 nan 8.270 nan 0.000 0.433 53 W N 0.976 122.322 121.300 0.078 0.000 2.358 53 W HA -0.158 4.499 4.660 -0.005 0.000 0.303 53 W C 2.223 178.854 176.519 0.186 0.000 1.208 53 W CA 1.822 59.255 57.345 0.146 0.000 1.274 53 W CB -0.234 29.265 29.460 0.065 0.000 1.138 53 W HN 0.085 nan 8.180 nan 0.000 0.515 54 A N 0.246 123.275 122.820 0.348 0.000 1.972 54 A HA -0.211 4.105 4.320 -0.005 0.000 0.219 54 A C 1.991 179.575 177.584 0.001 0.000 1.169 54 A CA 1.874 54.013 52.037 0.170 0.000 0.635 54 A CB -0.871 18.270 19.000 0.235 0.000 0.810 54 A HN 0.400 nan 8.150 nan 0.000 0.446 55 K N -0.420 119.989 120.400 0.015 0.000 2.097 55 K HA -0.058 4.259 4.320 -0.005 0.000 0.206 55 K C 1.982 178.522 176.600 -0.100 0.000 1.049 55 K CA 1.179 57.451 56.287 -0.025 0.000 0.933 55 K CB -0.230 32.270 32.500 -0.000 0.000 0.717 55 K HN 0.401 nan 8.250 nan 0.000 0.442 56 A N -0.176 122.542 122.820 -0.171 0.000 1.943 56 A HA -0.035 4.282 4.320 -0.005 0.000 0.213 56 A C 1.604 178.893 177.584 -0.491 0.000 1.181 56 A CA 0.718 52.570 52.037 -0.309 0.000 0.653 56 A CB -0.372 18.418 19.000 -0.350 0.000 0.833 56 A HN 0.338 nan 8.150 nan 0.000 0.451 57 H N -1.551 117.206 119.070 -0.521 0.000 2.547 57 H HA 0.167 4.720 4.556 -0.005 0.000 0.272 57 H C 1.921 177.057 175.328 -0.320 0.000 0.971 57 H CA 0.942 56.653 56.048 -0.562 0.000 1.245 57 H CB 0.473 29.511 29.762 -1.206 0.000 1.440 57 H HN 0.605 nan 8.280 nan 0.000 0.540 58 G N 1.304 110.023 108.800 -0.137 0.000 2.363 58 G HA2 -0.277 3.679 3.960 -0.005 0.000 0.238 58 G HA3 -0.277 3.679 3.960 -0.005 0.000 0.238 58 G C -0.054 174.850 174.900 0.007 0.000 1.062 58 G CA 0.314 45.382 45.100 -0.053 0.000 0.629 58 G HN 0.396 nan 8.290 nan 0.000 0.514 59 D N 2.217 122.634 120.400 0.028 0.000 2.458 59 D HA 0.461 5.098 4.640 -0.005 0.000 0.243 59 D C 0.795 177.208 176.300 0.189 0.000 1.146 59 D CA 0.503 54.588 54.000 0.142 0.000 0.877 59 D CB 0.651 41.625 40.800 0.290 0.000 1.176 59 D HN 0.461 nan 8.370 nan 0.000 0.461 60 K N 0.871 121.356 120.400 0.143 0.000 2.237 60 K HA 0.488 4.805 4.320 -0.005 0.000 0.270 60 K C -0.730 175.959 176.600 0.148 0.000 1.015 60 K CA -0.585 55.778 56.287 0.126 0.000 0.949 60 K CB 1.124 33.671 32.500 0.079 0.000 0.976 60 K HN 0.139 nan 8.250 nan 0.000 0.472 61 V N 3.607 123.600 119.914 0.132 0.000 2.638 61 V HA 0.370 4.487 4.120 -0.005 0.000 0.306 61 V C -1.081 175.046 176.094 0.055 0.000 1.052 61 V CA -0.955 61.400 62.300 0.092 0.000 0.885 61 V CB 1.695 33.582 31.823 0.106 0.000 0.999 61 V HN 0.599 nan 8.190 nan 0.000 0.424 62 I N 5.231 125.823 120.570 0.036 0.000 2.436 62 I HA 0.658 4.825 4.170 -0.005 0.000 0.289 62 I C -0.702 175.435 176.117 0.033 0.000 1.010 62 I CA -0.308 61.014 61.300 0.035 0.000 1.098 62 I CB 1.931 39.959 38.000 0.045 0.000 1.266 62 I HN 0.365 nan 8.210 nan 0.000 0.434 63 V N 7.885 127.810 119.914 0.017 0.000 2.347 63 V HA 0.469 4.585 4.120 -0.005 0.000 0.280 63 V C -0.232 175.863 176.094 0.002 0.000 1.021 63 V CA -0.675 61.631 62.300 0.011 0.000 0.847 63 V CB 1.351 33.157 31.823 -0.028 0.000 0.990 63 V HN 0.497 nan 8.190 nan 0.000 0.444 64 V N 3.572 123.498 119.914 0.021 0.000 2.427 64 V HA 0.362 4.478 4.120 -0.005 0.000 0.286 64 V C -0.083 175.888 176.094 -0.206 0.000 1.034 64 V CA -0.580 61.664 62.300 -0.095 0.000 0.893 64 V CB 1.913 33.656 31.823 -0.134 0.000 0.982 64 V HN 0.865 nan 8.190 nan 0.000 0.452 65 D N 3.715 123.969 120.400 -0.243 0.000 2.339 65 D HA 0.209 4.845 4.640 -0.005 0.000 0.241 65 D C 0.488 176.507 176.300 -0.469 0.000 1.183 65 D CA -0.090 53.741 54.000 -0.281 0.000 0.859 65 D CB 1.405 42.091 40.800 -0.189 0.000 1.067 65 D HN 0.464 nan 8.370 nan 0.000 0.484 66 Q N 1.805 121.184 119.800 -0.701 0.000 2.219 66 Q HA 0.010 4.347 4.340 -0.005 0.000 0.209 66 Q C 1.677 177.154 176.000 -0.872 0.000 0.854 66 Q CA 0.021 55.220 55.803 -1.007 0.000 0.960 66 Q CB 0.494 28.168 28.738 -1.773 0.000 1.116 66 Q HN 0.602 nan 8.270 nan 0.000 0.500 67 S N -0.355 115.026 115.700 -0.532 0.000 2.402 67 S HA -0.090 4.377 4.470 -0.005 0.000 0.233 67 S C 1.701 176.163 174.600 -0.229 0.000 1.030 67 S CA 1.432 59.476 58.200 -0.259 0.000 1.003 67 S CB -0.054 63.081 63.200 -0.108 0.000 0.813 67 S HN 0.095 nan 8.310 nan 0.000 0.477 68 S N 1.616 117.161 115.700 -0.260 0.000 2.568 68 S HA 0.279 4.746 4.470 -0.005 0.000 0.232 68 S C 0.292 174.738 174.600 -0.257 0.000 0.975 68 S CA -0.618 57.452 58.200 -0.217 0.000 0.949 68 S CB -0.378 62.717 63.200 -0.174 0.000 0.829 68 S HN 0.588 nan 8.310 nan 0.000 0.479 69 N N 3.580 122.078 118.700 -0.336 0.000 2.454 69 N HA 0.026 4.763 4.740 -0.005 0.000 0.260 69 N C -1.414 173.924 175.510 -0.287 0.000 1.218 69 N CA -0.967 51.843 53.050 -0.400 0.000 0.904 69 N CB 1.189 39.341 38.487 -0.558 0.000 1.065 69 N HN 0.081 nan 8.380 nan 0.000 0.462 70 P HA -0.120 nan 4.420 nan 0.000 0.219 70 P C 0.290 177.515 177.300 -0.124 0.000 1.146 70 P CA 1.336 64.330 63.100 -0.177 0.000 0.808 70 P CB 0.332 31.936 31.700 -0.159 0.000 0.779 71 K N -0.301 120.016 120.400 -0.138 0.000 2.487 71 K HA 0.213 4.530 4.320 -0.005 0.000 0.192 71 K C 1.299 177.968 176.600 0.115 0.000 1.027 71 K CA 0.372 56.679 56.287 0.034 0.000 1.054 71 K CB -0.211 32.398 32.500 0.181 0.000 0.824 71 K HN 0.178 nan 8.250 nan 0.000 0.510 72 G N 1.374 110.188 108.800 0.025 0.000 2.601 72 G HA2 -0.344 3.613 3.960 -0.005 0.000 0.261 72 G HA3 -0.344 3.613 3.960 -0.005 0.000 0.261 72 G C 0.517 175.535 174.900 0.197 0.000 1.289 72 G CA 0.115 45.196 45.100 -0.031 0.000 0.920 72 G HN 0.204 nan 8.290 nan 0.000 0.571 73 F N -0.074 119.935 119.950 0.098 0.000 2.161 73 F HA -0.085 4.439 4.527 -0.005 0.000 0.300 73 F C 2.996 178.827 175.800 0.051 0.000 1.089 73 F CA 1.853 59.694 58.000 -0.266 0.000 1.282 73 F CB -0.109 38.668 39.000 -0.371 0.000 1.010 73 F HN 0.262 nan 8.300 nan 0.000 0.485 74 Q N -0.299 119.729 119.800 0.379 0.000 2.541 74 Q HA -0.136 4.200 4.340 -0.005 0.000 0.215 74 Q C 1.801 178.077 176.000 0.460 0.000 0.977 74 Q CA 0.476 56.553 55.803 0.457 0.000 0.934 74 Q CB -0.704 28.219 28.738 0.309 0.000 0.988 74 Q HN 0.461 nan 8.270 nan 0.000 0.521 75 F N 0.278 120.449 119.950 0.368 0.000 2.269 75 F HA -0.253 4.272 4.527 -0.004 0.000 0.301 75 F C 1.910 177.972 175.800 0.437 0.000 1.082 75 F CA 0.783 59.006 58.000 0.373 0.000 1.360 75 F CB -0.265 38.979 39.000 0.406 0.000 1.041 75 F HN 0.117 nan 8.300 nan 0.000 0.512 76 Y N 0.672 121.126 120.300 0.257 0.000 2.181 76 Y HA -0.157 4.389 4.550 -0.006 0.000 0.288 76 Y C 2.331 178.056 175.900 -0.292 0.000 1.146 76 Y CA 1.699 59.775 58.100 -0.041 0.000 1.164 76 Y CB -0.908 37.309 38.460 -0.405 0.000 0.982 76 Y HN 0.047 nan 8.280 nan 0.000 0.515 77 A N -0.783 121.872 122.820 -0.275 0.000 1.898 77 A HA -0.148 4.168 4.320 -0.005 0.000 0.216 77 A C 2.239 179.700 177.584 -0.204 0.000 1.181 77 A CA 2.114 54.033 52.037 -0.197 0.000 0.620 77 A CB -1.330 17.815 19.000 0.241 0.000 0.819 77 A HN 0.495 nan 8.150 nan 0.000 0.442 78 T N 0.387 114.870 114.554 -0.118 0.000 2.684 78 T HA -0.094 4.253 4.350 -0.005 0.000 0.267 78 T C 2.198 176.753 174.700 -0.242 0.000 1.036 78 T CA 1.850 63.887 62.100 -0.104 0.000 1.148 78 T CB -0.435 68.457 68.868 0.039 0.000 0.863 78 T HN 0.597 nan 8.240 nan 0.000 0.436 79 A N 1.292 123.829 122.820 -0.472 0.000 1.854 79 A HA 0.305 4.622 4.320 -0.005 0.000 0.214 79 A C 2.644 179.994 177.584 -0.389 0.000 1.192 79 A CA 1.604 53.391 52.037 -0.416 0.000 0.611 79 A CB -1.131 17.606 19.000 -0.439 0.000 0.832 79 A HN 0.491 nan 8.150 nan 0.000 0.442 80 A N -0.238 122.225 122.820 -0.595 0.000 2.019 80 A HA -0.149 4.167 4.320 -0.005 0.000 0.219 80 A C 2.156 179.555 177.584 -0.309 0.000 1.164 80 A CA 1.502 53.208 52.037 -0.552 0.000 0.644 80 A CB -0.453 17.999 19.000 -0.914 0.000 0.805 80 A HN 0.541 nan 8.150 nan 0.000 0.449 81 R N -0.569 119.783 120.500 -0.247 0.000 2.193 81 R HA -0.073 4.264 4.340 -0.005 0.000 0.229 81 R C 1.549 177.787 176.300 -0.103 0.000 1.110 81 R CA 1.571 57.590 56.100 -0.136 0.000 0.988 81 R CB -0.290 29.956 30.300 -0.091 0.000 0.871 81 R HN 0.685 nan 8.270 nan 0.000 0.458 82 T N -3.770 110.716 114.554 -0.114 0.000 3.176 82 T HA 0.254 4.601 4.350 -0.005 0.000 0.263 82 T C 1.027 175.677 174.700 -0.082 0.000 1.021 82 T CA 0.169 62.224 62.100 -0.076 0.000 0.905 82 T CB 1.014 69.851 68.868 -0.052 0.000 1.057 82 T HN 0.289 nan 8.240 nan 0.000 0.558 83 G N 2.118 110.849 108.800 -0.115 0.000 2.198 83 G HA2 -0.271 3.685 3.960 -0.005 0.000 0.260 83 G HA3 -0.271 3.685 3.960 -0.005 0.000 0.260 83 G C 0.276 175.108 174.900 -0.114 0.000 1.025 83 G CA 0.374 45.408 45.100 -0.109 0.000 0.769 83 G HN 0.611 nan 8.290 nan 0.000 0.507 84 K N 0.032 120.346 120.400 -0.144 0.000 2.758 84 K HA 0.387 4.704 4.320 -0.005 0.000 0.208 84 K C 1.304 177.777 176.600 -0.211 0.000 1.091 84 K CA 0.069 56.288 56.287 -0.114 0.000 1.059 84 K CB 1.024 33.504 32.500 -0.035 0.000 0.801 84 K HN 0.361 nan 8.250 nan 0.000 0.470 85 G N 2.323 110.906 108.800 -0.362 0.000 2.547 85 G HA2 0.325 4.281 3.960 -0.005 0.000 0.291 85 G HA3 0.325 4.281 3.960 -0.005 0.000 0.291 85 G C -2.404 172.097 174.900 -0.665 0.000 1.211 85 G CA -1.032 43.677 45.100 -0.652 0.000 0.950 85 G HN -0.086 nan 8.290 nan 0.000 0.504 86 P HA 0.236 nan 4.420 nan 0.000 0.277 86 P C -0.268 176.793 177.300 -0.399 0.000 1.271 86 P CA -0.391 62.220 63.100 -0.815 0.000 0.795 86 P CB 1.753 32.657 31.700 -1.326 0.000 1.101 87 D N -1.107 119.115 120.400 -0.297 0.000 2.162 87 D HA 0.047 4.684 4.640 -0.005 0.000 0.205 87 D C 0.361 176.498 176.300 -0.270 0.000 0.964 87 D CA 1.324 55.190 54.000 -0.224 0.000 0.847 87 D CB 0.329 41.018 40.800 -0.184 0.000 0.988 87 D HN 0.069 nan 8.370 nan 0.000 0.480 88 V N 0.956 120.688 119.914 -0.302 0.000 2.876 88 V HA 0.330 4.447 4.120 -0.005 0.000 0.312 88 V C -0.269 175.612 176.094 -0.354 0.000 1.085 88 V CA -0.804 61.282 62.300 -0.357 0.000 0.945 88 V CB 3.021 34.655 31.823 -0.316 0.000 1.017 88 V HN -0.258 nan 8.190 nan 0.000 0.428 89 V N 3.968 123.530 119.914 -0.587 0.000 2.495 89 V HA 0.554 4.671 4.120 -0.005 0.000 0.298 89 V C -0.966 174.949 176.094 -0.299 0.000 1.031 89 V CA -0.528 61.453 62.300 -0.531 0.000 0.871 89 V CB 1.661 32.675 31.823 -1.350 0.000 0.988 89 V HN 0.710 nan 8.190 nan 0.000 0.432 90 F N 3.042 122.932 119.950 -0.100 0.000 2.540 90 F HA 0.738 5.262 4.527 -0.006 0.000 0.317 90 F C 0.713 176.573 175.800 0.101 0.000 1.104 90 F CA 0.431 58.413 58.000 -0.029 0.000 0.913 90 F CB 2.039 41.026 39.000 -0.023 0.000 1.170 90 F HN 0.770 nan 8.300 nan 0.000 0.450 91 G N 4.833 113.170 108.800 -0.772 0.000 2.171 91 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.238 91 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.238 91 G C -0.514 174.345 174.900 -0.069 0.000 1.039 91 G CA 0.090 44.949 45.100 -0.401 0.000 0.759 91 G HN 0.780 nan 8.290 nan 0.000 0.501 92 M N 0.987 120.518 119.600 -0.114 0.000 2.113 92 M HA 0.617 5.093 4.480 -0.005 0.000 0.352 92 M C -2.365 173.793 176.300 -0.237 0.000 1.170 92 M CA -2.829 52.378 55.300 -0.155 0.000 1.053 92 M CB 1.034 33.644 32.600 0.017 0.000 1.601 92 M HN -0.077 nan 8.290 nan 0.000 0.459 93 P HA 0.064 nan 4.420 nan 0.000 0.265 93 P C -0.293 176.794 177.300 -0.355 0.000 1.193 93 P CA 0.344 63.170 63.100 -0.458 0.000 0.765 93 P CB 0.294 31.501 31.700 -0.820 0.000 0.823 94 H N 2.866 121.821 119.070 -0.193 0.000 2.457 94 H HA -0.202 4.351 4.556 -0.005 0.000 0.297 94 H C 1.244 176.463 175.328 -0.182 0.000 1.092 94 H CA 1.859 57.818 56.048 -0.148 0.000 1.309 94 H CB -0.654 29.059 29.762 -0.082 0.000 1.382 94 H HN 0.391 nan 8.280 nan 0.000 0.535 95 D N 0.695 120.613 120.400 -0.803 0.000 2.178 95 D HA -0.218 4.419 4.640 -0.005 0.000 0.201 95 D C 1.232 177.324 176.300 -0.347 0.000 0.980 95 D CA 1.013 54.717 54.000 -0.493 0.000 0.842 95 D CB -0.454 40.133 40.800 -0.356 0.000 0.948 95 D HN 0.539 nan 8.370 nan 0.000 0.472 96 N N 0.821 119.261 118.700 -0.434 0.000 2.381 96 N HA -0.076 4.661 4.740 -0.005 0.000 0.182 96 N C 1.141 176.053 175.510 -0.997 0.000 1.025 96 N CA 0.462 53.147 53.050 -0.608 0.000 0.888 96 N CB -0.191 37.962 38.487 -0.557 0.000 0.965 96 N HN 0.247 nan 8.380 nan 0.000 0.438 97 N N 0.855 119.169 118.700 -0.644 0.000 2.453 97 N HA -0.058 4.679 4.740 -0.005 0.000 0.183 97 N C 1.798 177.027 175.510 -0.467 0.000 1.041 97 N CA 0.492 53.197 53.050 -0.574 0.000 0.900 97 N CB -0.535 37.772 38.487 -0.300 0.000 0.961 97 N HN 0.275 nan 8.380 nan 0.000 0.443 98 G N 0.576 109.147 108.800 -0.381 0.000 2.422 98 G HA2 -0.168 3.789 3.960 -0.005 0.000 0.218 98 G HA3 -0.168 3.789 3.960 -0.005 0.000 0.218 98 G C 1.646 176.379 174.900 -0.279 0.000 1.146 98 G CA 0.616 45.550 45.100 -0.277 0.000 0.769 98 G HN 0.192 nan 8.290 nan 0.000 0.547 99 V N 0.669 120.374 119.914 -0.347 0.000 2.270 99 V HA -0.114 4.003 4.120 -0.005 0.000 0.245 99 V C 2.528 178.585 176.094 -0.062 0.000 1.043 99 V CA 1.688 63.861 62.300 -0.212 0.000 1.014 99 V CB -0.802 30.890 31.823 -0.218 0.000 0.645 99 V HN 0.458 nan 8.190 nan 0.000 0.447 100 F N 0.731 120.608 119.950 -0.123 0.000 2.095 100 F HA -0.214 4.310 4.527 -0.006 0.000 0.298 100 F C 2.584 178.244 175.800 -0.235 0.000 1.104 100 F CA 0.957 58.888 58.000 -0.114 0.000 1.232 100 F CB -0.618 38.295 39.000 -0.144 0.000 0.987 100 F HN 0.170 nan 8.300 nan 0.000 0.475 101 A N 0.881 123.558 122.820 -0.238 0.000 1.898 101 A HA -0.225 4.092 4.320 -0.005 0.000 0.216 101 A C 2.069 179.454 177.584 -0.331 0.000 1.181 101 A CA 1.677 53.378 52.037 -0.560 0.000 0.620 101 A CB -0.924 17.459 19.000 -1.028 0.000 0.819 101 A HN 0.575 nan 8.150 nan 0.000 0.442 102 E N 0.190 120.265 120.200 -0.209 0.000 2.153 102 E HA -0.215 4.132 4.350 -0.005 0.000 0.194 102 E C 1.310 177.868 176.600 -0.069 0.000 0.988 102 E CA 1.448 57.775 56.400 -0.121 0.000 0.811 102 E CB -0.347 29.294 29.700 -0.099 0.000 0.746 102 E HN 0.711 nan 8.360 nan 0.000 0.466 103 E N 0.105 120.278 120.200 -0.045 0.000 2.489 103 E HA 0.088 4.435 4.350 -0.005 0.000 0.193 103 E C 0.596 177.188 176.600 -0.014 0.000 1.057 103 E CA 0.218 56.610 56.400 -0.014 0.000 0.866 103 E CB 0.381 30.091 29.700 0.016 0.000 0.916 103 E HN 0.526 nan 8.360 nan 0.000 0.500 104 G N 1.616 110.397 108.800 -0.030 0.000 2.176 104 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.252 104 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.252 104 G C 0.631 175.544 174.900 0.023 0.000 1.024 104 G CA 0.227 45.326 45.100 -0.001 0.000 0.755 104 G HN 0.302 nan 8.290 nan 0.000 0.507 105 L N -1.303 119.936 121.223 0.028 0.000 2.592 105 L HA 0.422 4.759 4.340 -0.005 0.000 0.227 105 L C 1.421 178.381 176.870 0.150 0.000 1.127 105 L CA 0.280 55.166 54.840 0.077 0.000 0.884 105 L CB -0.013 42.095 42.059 0.082 0.000 1.065 105 L HN 0.315 nan 8.230 nan 0.000 0.457 106 M N 0.186 119.835 119.600 0.082 0.000 2.383 106 M HA 0.523 5.000 4.480 -0.005 0.000 0.325 106 M C -0.187 176.286 176.300 0.288 0.000 1.092 106 M CA -0.408 54.967 55.300 0.124 0.000 0.961 106 M CB 2.304 34.862 32.600 -0.071 0.000 1.672 106 M HN -0.062 nan 8.290 nan 0.000 0.438 107 A N 3.971 126.986 122.820 0.325 0.000 2.366 107 A HA 0.629 4.946 4.320 -0.005 0.000 0.272 107 A C -2.519 175.326 177.584 0.436 0.000 1.135 107 A CA -1.349 50.908 52.037 0.367 0.000 0.804 107 A CB -0.523 18.715 19.000 0.397 0.000 1.064 107 A HN 0.424 nan 8.150 nan 0.000 0.499 108 P HA 0.140 nan 4.420 nan 0.000 0.269 108 P C -0.352 176.917 177.300 -0.053 0.000 1.209 108 P CA -0.133 62.912 63.100 -0.092 0.000 0.776 108 P CB 0.521 32.090 31.700 -0.218 0.000 0.876 109 V N 5.821 125.612 119.914 -0.206 0.000 2.529 109 V HA 0.053 4.170 4.120 -0.005 0.000 0.292 109 V C -1.740 174.045 176.094 -0.514 0.000 1.028 109 V CA -0.904 61.079 62.300 -0.529 0.000 1.074 109 V CB -0.293 31.313 31.823 -0.362 0.000 0.958 109 V HN 0.600 nan 8.190 nan 0.000 0.481 110 P HA 0.120 nan 4.420 nan 0.000 0.269 110 P C -0.076 177.044 177.300 -0.300 0.000 1.209 110 P CA 0.010 62.855 63.100 -0.427 0.000 0.776 110 P CB 0.354 31.770 31.700 -0.474 0.000 0.876 111 S N 1.343 116.929 115.700 -0.191 0.000 2.558 111 S HA 0.282 4.749 4.470 -0.005 0.000 0.291 111 S C 1.629 176.159 174.600 -0.117 0.000 1.306 111 S CA 1.072 59.192 58.200 -0.135 0.000 1.056 111 S CB -0.394 62.750 63.200 -0.092 0.000 0.836 111 S HN 0.922 nan 8.310 nan 0.000 0.504 112 G N 1.219 109.966 108.800 -0.088 0.000 2.267 112 G HA2 -0.309 3.648 3.960 -0.005 0.000 0.257 112 G HA3 -0.309 3.648 3.960 -0.005 0.000 0.257 112 G C 0.867 175.735 174.900 -0.053 0.000 0.998 112 G CA 0.288 45.354 45.100 -0.057 0.000 0.620 112 G HN 0.618 nan 8.290 nan 0.000 0.529 113 V N 0.705 120.557 119.914 -0.104 0.000 2.407 113 V HA 0.146 4.263 4.120 -0.005 0.000 0.248 113 V C 1.575 177.664 176.094 -0.009 0.000 1.055 113 V CA 1.816 64.064 62.300 -0.086 0.000 1.049 113 V CB -0.179 31.507 31.823 -0.228 0.000 0.662 113 V HN 0.412 nan 8.190 nan 0.000 0.455 114 L N 1.181 122.393 121.223 -0.018 0.000 2.313 114 L HA 0.440 4.777 4.340 -0.005 0.000 0.283 114 L C -0.173 176.749 176.870 0.087 0.000 1.013 114 L CA -0.241 54.637 54.840 0.063 0.000 0.816 114 L CB 1.342 43.399 42.059 -0.002 0.000 1.236 114 L HN 0.126 nan 8.230 nan 0.000 0.419 115 N N 1.565 120.368 118.700 0.171 0.000 2.527 115 N HA 0.061 4.797 4.740 -0.005 0.000 0.236 115 N C 1.073 176.710 175.510 0.212 0.000 0.999 115 N CA -0.156 52.967 53.050 0.123 0.000 0.935 115 N CB 1.449 39.977 38.487 0.068 0.000 1.132 115 N HN 0.718 nan 8.380 nan 0.000 0.511 116 T N -0.082 114.567 114.554 0.158 0.000 2.822 116 T HA -0.124 4.223 4.350 -0.005 0.000 0.270 116 T C 1.751 176.565 174.700 0.191 0.000 1.064 116 T CA 1.330 63.544 62.100 0.190 0.000 1.131 116 T CB -0.392 68.524 68.868 0.080 0.000 0.858 116 T HN 0.405 nan 8.240 nan 0.000 0.483 117 G N 0.813 109.673 108.800 0.101 0.000 2.679 117 G HA2 0.164 4.121 3.960 -0.005 0.000 0.212 117 G HA3 0.164 4.121 3.960 -0.005 0.000 0.212 117 G C 1.260 176.162 174.900 0.004 0.000 1.137 117 G CA 0.108 45.238 45.100 0.051 0.000 0.787 117 G HN 0.576 nan 8.290 nan 0.000 0.534 118 L N -0.825 120.366 121.223 -0.053 0.000 2.592 118 L HA 0.347 4.684 4.340 -0.005 0.000 0.227 118 L C -0.125 176.437 176.870 -0.514 0.000 1.127 118 L CA -0.180 54.477 54.840 -0.305 0.000 0.884 118 L CB -0.076 41.711 42.059 -0.453 0.000 1.065 118 L HN 0.122 nan 8.230 nan 0.000 0.457 119 Y N -0.866 119.453 120.300 0.033 0.000 2.605 119 Y HA 0.649 5.196 4.550 -0.006 0.000 0.343 119 Y C 0.412 176.339 175.900 0.046 0.000 1.036 119 Y CA -1.416 56.711 58.100 0.045 0.000 1.065 119 Y CB 1.018 39.503 38.460 0.043 0.000 1.288 119 Y HN -0.185 nan 8.280 nan 0.000 0.481 120 A N 1.715 124.678 122.820 0.239 0.000 2.407 120 A HA 0.325 4.642 4.320 -0.005 0.000 0.248 120 A C -1.866 175.793 177.584 0.126 0.000 1.082 120 A CA -1.102 51.027 52.037 0.153 0.000 0.785 120 A CB -0.127 18.967 19.000 0.156 0.000 1.020 120 A HN 0.653 nan 8.150 nan 0.000 0.489 121 P HA -0.192 nan 4.420 nan 0.000 0.216 121 P C 1.027 178.343 177.300 0.027 0.000 1.157 121 P CA 1.986 65.114 63.100 0.047 0.000 0.880 121 P CB -0.055 31.662 31.700 0.028 0.000 0.791 122 N N -1.742 116.974 118.700 0.027 0.000 2.289 122 N HA -0.102 4.634 4.740 -0.005 0.000 0.184 122 N C 1.419 176.913 175.510 -0.026 0.000 1.016 122 N CA 1.204 54.256 53.050 0.004 0.000 0.872 122 N CB -0.299 38.200 38.487 0.019 0.000 0.973 122 N HN 0.196 nan 8.380 nan 0.000 0.433 123 T N 1.442 116.004 114.554 0.012 0.000 2.737 123 T HA -0.035 4.312 4.350 -0.005 0.000 0.265 123 T C 1.878 176.506 174.700 -0.120 0.000 1.038 123 T CA 0.584 62.670 62.100 -0.024 0.000 1.144 123 T CB 0.043 68.965 68.868 0.089 0.000 0.866 123 T HN 0.152 nan 8.240 nan 0.000 0.434 124 I N 1.752 122.264 120.570 -0.096 0.000 2.353 124 I HA -0.099 4.068 4.170 -0.005 0.000 0.248 124 I C 2.444 178.502 176.117 -0.099 0.000 1.119 124 I CA 1.170 62.386 61.300 -0.139 0.000 1.417 124 I CB -0.967 36.987 38.000 -0.077 0.000 1.078 124 I HN 0.322 nan 8.210 nan 0.000 0.421 125 D N 1.263 121.622 120.400 -0.069 0.000 2.178 125 D HA -0.149 4.487 4.640 -0.005 0.000 0.201 125 D C 2.053 178.306 176.300 -0.078 0.000 0.980 125 D CA 1.272 55.238 54.000 -0.056 0.000 0.842 125 D CB 0.500 41.279 40.800 -0.035 0.000 0.948 125 D HN 0.276 nan 8.370 nan 0.000 0.472 126 A N 0.681 123.410 122.820 -0.151 0.000 2.019 126 A HA -0.134 4.182 4.320 -0.005 0.000 0.219 126 A C 2.019 179.527 177.584 -0.127 0.000 1.164 126 A CA 1.243 53.119 52.037 -0.269 0.000 0.644 126 A CB -0.497 18.098 19.000 -0.675 0.000 0.805 126 A HN 0.445 nan 8.150 nan 0.000 0.449 127 I N -3.556 116.958 120.570 -0.093 0.000 3.883 127 I HA 0.290 4.457 4.170 -0.005 0.000 0.326 127 I C 0.112 176.242 176.117 0.022 0.000 1.283 127 I CA -0.357 60.929 61.300 -0.023 0.000 1.161 127 I CB -0.032 37.939 38.000 -0.048 0.000 1.012 127 I HN -0.111 nan 8.210 nan 0.000 0.421 128 K N 1.123 121.529 120.400 0.009 0.000 2.156 128 K HA 0.712 5.029 4.320 -0.005 0.000 0.271 128 K C -1.015 175.632 176.600 0.079 0.000 0.995 128 K CA -0.742 55.569 56.287 0.041 0.000 0.890 128 K CB 2.679 35.177 32.500 -0.003 0.000 1.073 128 K HN -0.024 nan 8.250 nan 0.000 0.454 129 V N 3.850 123.870 119.914 0.176 0.000 2.483 129 V HA 0.152 4.268 4.120 -0.005 0.000 0.297 129 V C -0.038 176.141 176.094 0.141 0.000 1.027 129 V CA -0.990 61.383 62.300 0.120 0.000 0.855 129 V CB 1.292 33.139 31.823 0.040 0.000 0.995 129 V HN 0.892 nan 8.190 nan 0.000 0.424 130 N N 3.898 122.628 118.700 0.050 0.000 2.735 130 N HA -0.225 4.512 4.740 -0.005 0.000 0.248 130 N C 1.204 176.736 175.510 0.036 0.000 1.083 130 N CA 1.448 54.520 53.050 0.037 0.000 0.703 130 N CB -0.884 37.632 38.487 0.048 0.000 1.005 130 N HN 1.570 nan 8.380 nan 0.000 0.550 131 G N -2.288 106.525 108.800 0.022 0.000 2.179 131 G HA2 -0.315 3.642 3.960 -0.005 0.000 0.260 131 G HA3 -0.315 3.642 3.960 -0.005 0.000 0.260 131 G C 0.176 175.060 174.900 -0.026 0.000 0.977 131 G CA 0.850 45.948 45.100 -0.004 0.000 0.641 131 G HN 0.497 nan 8.290 nan 0.000 0.533 132 T N 1.730 116.274 114.554 -0.016 0.000 2.823 132 T HA 0.634 4.981 4.350 -0.005 0.000 0.279 132 T C 0.580 175.150 174.700 -0.217 0.000 0.998 132 T CA -0.411 61.591 62.100 -0.164 0.000 0.994 132 T CB 1.218 69.915 68.868 -0.284 0.000 0.960 132 T HN 0.259 nan 8.240 nan 0.000 0.448 133 M N 3.483 122.927 119.600 -0.261 0.000 2.184 133 M HA 0.237 4.714 4.480 -0.005 0.000 0.351 133 M C -0.233 175.896 176.300 -0.285 0.000 1.395 133 M CA 0.179 55.369 55.300 -0.183 0.000 1.117 133 M CB 0.440 32.950 32.600 -0.150 0.000 1.708 133 M HN 0.779 nan 8.290 nan 0.000 0.468 134 Y N 0.263 120.559 120.300 -0.006 0.000 2.453 134 Y HA 0.172 4.719 4.550 -0.005 0.000 0.247 134 Y C 0.888 176.849 175.900 0.101 0.000 1.124 134 Y CA -0.308 57.808 58.100 0.028 0.000 1.243 134 Y CB 0.889 39.319 38.460 -0.049 0.000 1.213 134 Y HN 0.727 nan 8.280 nan 0.000 0.523 135 S N -1.309 114.528 115.700 0.227 0.000 2.625 135 S HA 0.678 5.144 4.470 -0.005 0.000 0.271 135 S C -1.378 173.334 174.600 0.186 0.000 1.161 135 S CA -0.883 57.486 58.200 0.281 0.000 0.820 135 S CB 1.737 65.083 63.200 0.243 0.000 1.137 135 S HN -0.229 nan 8.310 nan 0.000 0.470 136 V N 2.353 122.401 119.914 0.223 0.000 2.398 136 V HA 0.514 4.631 4.120 -0.005 0.000 0.286 136 V C -2.530 173.607 176.094 0.070 0.000 1.026 136 V CA -2.022 60.360 62.300 0.136 0.000 0.868 136 V CB 1.257 33.226 31.823 0.243 0.000 0.982 136 V HN 0.772 nan 8.190 nan 0.000 0.443 137 P HA 0.165 nan 4.420 nan 0.000 0.276 137 P C 0.462 177.841 177.300 0.131 0.000 1.230 137 P CA 0.095 63.185 63.100 -0.015 0.000 0.776 137 P CB 1.155 32.739 31.700 -0.192 0.000 0.888 138 V N 0.304 120.290 119.914 0.121 0.000 3.090 138 V HA 0.321 4.438 4.120 -0.005 0.000 0.237 138 V C 0.490 176.710 176.094 0.210 0.000 1.209 138 V CA 0.701 63.115 62.300 0.191 0.000 1.209 138 V CB 0.269 32.156 31.823 0.106 0.000 0.971 138 V HN 0.502 nan 8.190 nan 0.000 0.477 139 S N -0.221 115.567 115.700 0.146 0.000 2.588 139 S HA 0.766 5.233 4.470 -0.005 0.000 0.275 139 S C -1.062 173.629 174.600 0.152 0.000 1.130 139 S CA 0.049 58.346 58.200 0.161 0.000 0.855 139 S CB 1.929 65.231 63.200 0.169 0.000 1.116 139 S HN 1.398 nan 8.310 nan 0.000 0.472 140 V N 1.306 121.304 119.914 0.141 0.000 2.680 140 V HA 0.782 4.899 4.120 -0.005 0.000 0.309 140 V C -1.083 175.150 176.094 0.231 0.000 1.052 140 V CA -0.644 61.776 62.300 0.200 0.000 0.908 140 V CB 1.348 33.314 31.823 0.239 0.000 1.001 140 V HN 0.906 nan 8.190 nan 0.000 0.431 141 Q N 2.185 122.219 119.800 0.390 0.000 2.359 141 Q HA 0.822 5.159 4.340 -0.005 0.000 0.274 141 Q C -1.722 174.620 176.000 0.571 0.000 1.074 141 Q CA -0.831 55.257 55.803 0.475 0.000 0.810 141 Q CB 3.218 32.272 28.738 0.527 0.000 1.342 141 Q HN 0.718 nan 8.270 nan 0.000 0.427 142 V N 1.254 121.517 119.914 0.582 0.000 2.567 142 V HA 0.521 4.638 4.120 -0.005 0.000 0.298 142 V C -0.393 175.989 176.094 0.480 0.000 1.047 142 V CA -0.872 61.724 62.300 0.494 0.000 0.880 142 V CB 1.615 33.673 31.823 0.392 0.000 1.009 142 V HN 0.932 nan 8.190 nan 0.000 0.429 143 A N 3.809 126.942 122.820 0.521 0.000 2.531 143 A HA 0.762 5.079 4.320 -0.005 0.000 0.236 143 A C 0.488 178.364 177.584 0.487 0.000 1.062 143 A CA 0.879 53.268 52.037 0.587 0.000 0.760 143 A CB 0.373 19.845 19.000 0.787 0.000 0.995 143 A HN 1.736 nan 8.150 nan 0.000 0.501 144 A N 1.609 124.644 122.820 0.358 0.000 2.567 144 A HA 0.687 5.003 4.320 -0.005 0.000 0.289 144 A C -0.684 176.921 177.584 0.034 0.000 1.177 144 A CA -0.647 51.500 52.037 0.183 0.000 0.694 144 A CB 0.760 19.849 19.000 0.148 0.000 1.292 144 A HN 0.669 nan 8.150 nan 0.000 0.425 145 I N 1.264 121.776 120.570 -0.096 0.000 2.352 145 I HA 0.242 4.409 4.170 -0.005 0.000 0.290 145 I C -1.112 175.037 176.117 0.053 0.000 1.036 145 I CA 0.065 61.316 61.300 -0.081 0.000 1.336 145 I CB 0.058 37.979 38.000 -0.131 0.000 1.407 145 I HN 0.478 nan 8.210 nan 0.000 0.497 146 Y N 7.429 127.646 120.300 -0.138 0.000 2.328 146 Y HA 0.377 4.924 4.550 -0.005 0.000 0.337 146 Y C 0.115 176.125 175.900 0.183 0.000 1.008 146 Y CA -0.562 57.509 58.100 -0.048 0.000 1.129 146 Y CB 0.972 39.202 38.460 -0.384 0.000 1.185 146 Y HN 0.432 nan 8.280 nan 0.000 0.476 147 Y N -0.096 120.400 120.300 0.326 0.000 2.536 147 Y HA 0.503 5.050 4.550 -0.006 0.000 0.347 147 Y C -0.902 175.305 175.900 0.512 0.000 1.000 147 Y CA -2.146 56.212 58.100 0.431 0.000 1.051 147 Y CB 1.174 39.746 38.460 0.186 0.000 1.259 147 Y HN 0.600 nan 8.280 nan 0.000 0.468 148 N N 2.404 121.374 118.700 0.451 0.000 2.437 148 N HA 0.175 4.912 4.740 -0.005 0.000 0.243 148 N C 0.197 175.760 175.510 0.089 0.000 1.041 148 N CA -0.515 52.601 53.050 0.109 0.000 0.940 148 N CB 0.710 39.115 38.487 -0.135 0.000 1.133 148 N HN 0.774 nan 8.380 nan 0.000 0.506 149 K N 1.862 122.272 120.400 0.016 0.000 2.280 149 K HA -0.187 4.129 4.320 -0.005 0.000 0.202 149 K C 1.514 178.112 176.600 -0.003 0.000 1.047 149 K CA 0.910 57.226 56.287 0.048 0.000 0.942 149 K CB 0.111 32.597 32.500 -0.023 0.000 0.739 149 K HN 0.381 nan 8.250 nan 0.000 0.457 150 K N 1.361 121.730 120.400 -0.052 0.000 2.155 150 K HA -0.039 4.278 4.320 -0.005 0.000 0.203 150 K C 1.556 178.070 176.600 -0.145 0.000 1.052 150 K CA 1.111 57.348 56.287 -0.083 0.000 0.948 150 K CB 0.122 32.567 32.500 -0.092 0.000 0.728 150 K HN 0.087 nan 8.250 nan 0.000 0.448 151 L N -0.862 120.239 121.223 -0.204 0.000 2.316 151 L HA 0.198 4.535 4.340 -0.005 0.000 0.207 151 L C -0.004 176.629 176.870 -0.396 0.000 1.070 151 L CA -0.083 54.461 54.840 -0.493 0.000 0.820 151 L CB 0.571 42.320 42.059 -0.518 0.000 0.992 151 L HN -0.222 nan 8.230 nan 0.000 0.466 152 V N 0.699 120.558 119.914 -0.093 0.000 2.320 152 V HA 0.207 4.324 4.120 -0.005 0.000 0.268 152 V C -1.738 174.425 176.094 0.116 0.000 1.021 152 V CA -0.912 61.400 62.300 0.019 0.000 0.813 152 V CB 1.082 32.942 31.823 0.061 0.000 1.054 152 V HN -0.051 nan 8.190 nan 0.000 0.444 153 P HA -0.144 nan 4.420 nan 0.000 0.214 153 P C 0.346 177.714 177.300 0.114 0.000 1.169 153 P CA 1.396 64.543 63.100 0.079 0.000 0.908 153 P CB 0.250 31.967 31.700 0.028 0.000 0.791 154 Q N -0.562 119.249 119.800 0.020 0.000 2.322 154 Q HA 0.330 4.667 4.340 -0.005 0.000 0.265 154 Q C -2.325 173.554 176.000 -0.201 0.000 0.985 154 Q CA -2.386 53.393 55.803 -0.041 0.000 0.849 154 Q CB 0.986 29.706 28.738 -0.031 0.000 1.274 154 Q HN 0.193 nan 8.270 nan 0.000 0.449 155 P HA 0.217 nan 4.420 nan 0.000 0.271 155 P C -2.492 174.636 177.300 -0.287 0.000 1.218 155 P CA -1.141 61.600 63.100 -0.599 0.000 0.780 155 P CB 0.272 31.413 31.700 -0.932 0.000 0.901 156 P HA 0.227 nan 4.420 nan 0.000 0.278 156 P C -0.032 177.222 177.300 -0.078 0.000 1.238 156 P CA -0.065 62.961 63.100 -0.123 0.000 0.794 156 P CB 1.450 33.085 31.700 -0.108 0.000 0.955 157 Q N -0.123 119.651 119.800 -0.044 0.000 2.369 157 Q HA 0.091 4.428 4.340 -0.005 0.000 0.254 157 Q C 0.712 176.706 176.000 -0.010 0.000 0.858 157 Q CA 0.450 56.242 55.803 -0.019 0.000 0.961 157 Q CB 0.532 29.267 28.738 -0.006 0.000 1.119 157 Q HN 0.631 nan 8.270 nan 0.000 0.538 158 T N -3.429 111.125 114.554 0.000 0.000 2.952 158 T HA 0.114 4.461 4.350 -0.005 0.000 0.286 158 T C 0.275 175.032 174.700 0.096 0.000 1.024 158 T CA -0.899 61.219 62.100 0.031 0.000 1.029 158 T CB 1.371 70.258 68.868 0.031 0.000 1.094 158 T HN 0.333 nan 8.240 nan 0.000 0.515 159 W N 0.935 122.217 121.300 -0.030 0.000 2.358 159 W HA -0.129 4.527 4.660 -0.005 0.000 0.303 159 W C 2.154 178.741 176.519 0.114 0.000 1.208 159 W CA 1.650 59.017 57.345 0.036 0.000 1.274 159 W CB -0.690 28.782 29.460 0.021 0.000 1.138 159 W HN 0.921 nan 8.180 nan 0.000 0.515 160 A N 0.930 123.833 122.820 0.139 0.000 1.883 160 A HA -0.279 4.038 4.320 -0.005 0.000 0.217 160 A C 1.801 179.358 177.584 -0.046 0.000 1.186 160 A CA 2.154 54.224 52.037 0.056 0.000 0.624 160 A CB -1.070 17.983 19.000 0.088 0.000 0.822 160 A HN 0.496 nan 8.150 nan 0.000 0.444 161 E N -1.583 118.594 120.200 -0.039 0.000 2.110 161 E HA -0.169 4.178 4.350 -0.005 0.000 0.193 161 E C 1.793 178.296 176.600 -0.162 0.000 0.988 161 E CA 1.207 57.560 56.400 -0.078 0.000 0.804 161 E CB -0.288 29.380 29.700 -0.054 0.000 0.745 161 E HN 0.689 nan 8.360 nan 0.000 0.458 162 F N 1.476 121.202 119.950 -0.374 0.000 2.134 162 F HA -0.215 4.309 4.527 -0.005 0.000 0.299 162 F C 2.138 177.533 175.800 -0.676 0.000 1.097 162 F CA 1.068 58.719 58.000 -0.582 0.000 1.264 162 F CB -0.185 38.361 39.000 -0.756 0.000 1.001 162 F HN -0.216 nan 8.300 nan 0.000 0.479 163 V N 0.739 120.316 119.914 -0.560 0.000 2.343 163 V HA -0.328 3.789 4.120 -0.005 0.000 0.247 163 V C 2.330 178.291 176.094 -0.222 0.000 1.051 163 V CA 2.265 64.366 62.300 -0.331 0.000 1.036 163 V CB -0.727 31.053 31.823 -0.072 0.000 0.654 163 V HN 0.295 nan 8.190 nan 0.000 0.451 164 K N -0.173 120.109 120.400 -0.196 0.000 2.026 164 K HA -0.184 4.133 4.320 -0.005 0.000 0.208 164 K C 1.921 178.400 176.600 -0.202 0.000 1.048 164 K CA 1.743 57.950 56.287 -0.134 0.000 0.929 164 K CB -0.315 32.130 32.500 -0.093 0.000 0.713 164 K HN 0.458 nan 8.250 nan 0.000 0.439 165 D N 0.537 120.751 120.400 -0.309 0.000 2.149 165 D HA -0.074 4.562 4.640 -0.005 0.000 0.201 165 D C 1.856 177.910 176.300 -0.409 0.000 0.972 165 D CA 1.053 54.875 54.000 -0.296 0.000 0.835 165 D CB -0.070 40.541 40.800 -0.316 0.000 0.966 165 D HN 0.194 nan 8.370 nan 0.000 0.476 166 A N 1.179 123.543 122.820 -0.760 0.000 1.930 166 A HA -0.173 4.144 4.320 -0.005 0.000 0.217 166 A C 2.015 179.333 177.584 -0.443 0.000 1.175 166 A CA 1.201 52.681 52.037 -0.929 0.000 0.627 166 A CB -0.351 17.432 19.000 -2.030 0.000 0.815 166 A HN 0.084 nan 8.150 nan 0.000 0.443 167 N N 0.510 119.108 118.700 -0.171 0.000 2.106 167 N HA -0.066 4.671 4.740 -0.005 0.000 0.188 167 N C 1.878 177.355 175.510 -0.056 0.000 1.029 167 N CA 1.654 54.752 53.050 0.080 0.000 0.848 167 N CB -0.579 37.985 38.487 0.127 0.000 1.007 167 N HN 0.440 nan 8.380 nan 0.000 0.423 168 A N 0.026 122.737 122.820 -0.182 0.000 1.898 168 A HA -0.097 4.220 4.320 -0.005 0.000 0.216 168 A C 1.201 178.403 177.584 -0.637 0.000 1.181 168 A CA 1.303 53.106 52.037 -0.391 0.000 0.620 168 A CB -0.294 18.450 19.000 -0.426 0.000 0.819 168 A HN 0.391 nan 8.150 nan 0.000 0.442 169 H N -1.885 117.145 119.070 -0.066 0.000 3.233 169 H HA 0.372 4.924 4.556 -0.006 0.000 0.263 169 H C 0.786 176.095 175.328 -0.031 0.000 1.168 169 H CA 0.425 56.448 56.048 -0.041 0.000 1.159 169 H CB 0.282 30.022 29.762 -0.037 0.000 1.593 169 H HN 0.706 nan 8.280 nan 0.000 0.580 170 G N 1.440 110.242 108.800 0.002 0.000 2.692 170 G HA2 -0.076 3.881 3.960 -0.005 0.000 0.686 170 G HA3 -0.076 3.881 3.960 -0.005 0.000 0.686 170 G C -1.399 173.506 174.900 0.008 0.000 1.243 170 G CA -0.515 44.595 45.100 0.017 0.000 0.782 170 G HN 0.221 nan 8.290 nan 0.000 0.625 171 F N 2.384 122.230 119.950 -0.172 0.000 2.623 171 F HA 0.819 5.344 4.527 -0.004 0.000 0.323 171 F C -0.607 175.245 175.800 0.086 0.000 1.158 171 F CA -1.142 56.761 58.000 -0.162 0.000 1.030 171 F CB 1.510 40.172 39.000 -0.563 0.000 1.280 171 F HN 0.718 nan 8.300 nan 0.000 0.474 172 M N 6.819 126.018 119.600 -0.668 0.000 2.569 172 M HA 0.555 5.032 4.480 -0.005 0.000 0.279 172 M C -1.661 174.414 176.300 -0.375 0.000 1.253 172 M CA -0.768 54.267 55.300 -0.442 0.000 0.867 172 M CB 3.225 35.764 32.600 -0.101 0.000 1.727 172 M HN 0.732 nan 8.290 nan 0.000 0.467 173 Y N -1.919 118.155 120.300 -0.377 0.000 2.818 173 Y HA 0.427 4.973 4.550 -0.006 0.000 0.341 173 Y C -1.321 174.535 175.900 -0.075 0.000 1.283 173 Y CA -1.262 56.708 58.100 -0.217 0.000 1.075 173 Y CB 0.789 39.108 38.460 -0.235 0.000 1.370 173 Y HN 0.573 nan 8.280 nan 0.000 0.448 174 D N 2.060 122.293 120.400 -0.278 0.000 2.671 174 D HA 0.026 4.663 4.640 -0.005 0.000 0.228 174 D C 1.143 177.175 176.300 -0.447 0.000 1.102 174 D CA 0.629 54.494 54.000 -0.225 0.000 1.044 174 D CB 0.304 41.096 40.800 -0.013 0.000 1.113 174 D HN 0.681 nan 8.370 nan 0.000 0.480 175 Q N 0.781 120.110 119.800 -0.785 0.000 2.197 175 Q HA -0.201 4.136 4.340 -0.005 0.000 0.207 175 Q C 1.234 177.145 176.000 -0.149 0.000 0.984 175 Q CA 1.568 56.930 55.803 -0.736 0.000 0.869 175 Q CB -0.076 28.449 28.738 -0.356 0.000 0.906 175 Q HN 0.258 nan 8.270 nan 0.000 0.426 176 A N 0.834 123.623 122.820 -0.052 0.000 2.345 176 A HA 0.093 4.410 4.320 -0.005 0.000 0.225 176 A C 0.365 178.016 177.584 0.111 0.000 1.243 176 A CA -0.301 51.755 52.037 0.032 0.000 0.875 176 A CB 0.050 19.052 19.000 0.002 0.000 0.929 176 A HN 0.299 nan 8.150 nan 0.000 0.502 177 N N 0.959 119.779 118.700 0.200 0.000 2.420 177 N HA 0.171 4.907 4.740 -0.005 0.000 0.249 177 N C 0.671 176.448 175.510 0.446 0.000 1.033 177 N CA -0.444 52.801 53.050 0.324 0.000 0.944 177 N CB 0.948 39.707 38.487 0.453 0.000 1.113 177 N HN 0.134 nan 8.380 nan 0.000 0.502 178 L N 5.994 127.497 121.223 0.467 0.000 2.129 178 L HA -0.162 4.175 4.340 -0.005 0.000 0.212 178 L C 1.702 179.016 176.870 0.741 0.000 1.087 178 L CA 1.750 56.953 54.840 0.605 0.000 0.757 178 L CB -0.971 41.504 42.059 0.695 0.000 0.896 178 L HN 0.705 nan 8.230 nan 0.000 0.434 179 Y N -0.868 119.753 120.300 0.534 0.000 2.193 179 Y HA -0.309 4.238 4.550 -0.006 0.000 0.285 179 Y C 1.817 177.879 175.900 0.270 0.000 1.166 179 Y CA 2.123 60.447 58.100 0.373 0.000 1.181 179 Y CB -0.325 37.966 38.460 -0.282 0.000 0.976 179 Y HN 0.248 nan 8.280 nan 0.000 0.520 180 F N 0.163 120.430 119.950 0.528 0.000 2.274 180 F HA 0.026 4.551 4.527 -0.004 0.000 0.288 180 F C 2.172 178.308 175.800 0.560 0.000 1.069 180 F CA 1.132 59.462 58.000 0.551 0.000 1.343 180 F CB -0.861 38.598 39.000 0.765 0.000 1.089 180 F HN 0.151 nan 8.300 nan 0.000 0.517 181 D N -1.211 119.630 120.400 0.734 0.000 2.371 181 D HA -0.236 4.401 4.640 -0.005 0.000 0.221 181 D C 1.738 178.169 176.300 0.217 0.000 0.986 181 D CA 0.478 54.807 54.000 0.548 0.000 0.899 181 D CB -1.199 39.913 40.800 0.519 0.000 0.902 181 D HN 0.399 nan 8.370 nan 0.000 0.530 182 Y N 1.288 121.619 120.300 0.051 0.000 2.333 182 Y HA -0.043 4.503 4.550 -0.006 0.000 0.290 182 Y C 2.399 178.071 175.900 -0.380 0.000 1.144 182 Y CA 1.154 59.136 58.100 -0.196 0.000 1.228 182 Y CB -0.374 37.768 38.460 -0.529 0.000 0.985 182 Y HN 0.066 nan 8.280 nan 0.000 0.542 183 A N 0.455 122.989 122.820 -0.477 0.000 1.948 183 A HA -0.209 4.108 4.320 -0.005 0.000 0.220 183 A C 2.240 179.355 177.584 -0.783 0.000 1.177 183 A CA 2.184 53.726 52.037 -0.825 0.000 0.636 183 A CB -1.006 17.058 19.000 -1.561 0.000 0.815 183 A HN 0.587 nan 8.150 nan 0.000 0.449 184 I N -0.732 119.486 120.570 -0.588 0.000 2.277 184 I HA -0.167 3.999 4.170 -0.005 0.000 0.243 184 I C 2.266 178.221 176.117 -0.269 0.000 1.094 184 I CA 0.897 62.001 61.300 -0.327 0.000 1.393 184 I CB -0.336 37.592 38.000 -0.120 0.000 1.078 184 I HN 0.275 nan 8.210 nan 0.000 0.417 185 I N 1.118 121.455 120.570 -0.388 0.000 2.118 185 I HA -0.258 3.908 4.170 -0.005 0.000 0.241 185 I C 2.654 178.469 176.117 -0.504 0.000 1.070 185 I CA 1.932 62.964 61.300 -0.448 0.000 1.327 185 I CB -0.973 36.768 38.000 -0.430 0.000 1.034 185 I HN 0.280 nan 8.210 nan 0.000 0.405 186 G N 0.180 108.462 108.800 -0.864 0.000 2.443 186 G HA2 -0.146 3.811 3.960 -0.005 0.000 0.219 186 G HA3 -0.146 3.811 3.960 -0.005 0.000 0.219 186 G C 1.674 176.362 174.900 -0.353 0.000 1.131 186 G CA 0.726 45.444 45.100 -0.637 0.000 0.775 186 G HN 0.527 nan 8.290 nan 0.000 0.547 187 G N -0.445 108.138 108.800 -0.362 0.000 2.443 187 G HA2 -0.126 3.830 3.960 -0.005 0.000 0.219 187 G HA3 -0.126 3.830 3.960 -0.005 0.000 0.219 187 G C 1.188 175.873 174.900 -0.358 0.000 1.131 187 G CA 0.337 45.238 45.100 -0.332 0.000 0.775 187 G HN 0.464 nan 8.290 nan 0.000 0.547 188 Y N 0.012 120.140 120.300 -0.286 0.000 2.524 188 Y HA 0.379 4.926 4.550 -0.005 0.000 0.266 188 Y C 1.919 177.711 175.900 -0.181 0.000 1.180 188 Y CA -0.044 57.918 58.100 -0.230 0.000 1.244 188 Y CB 0.640 38.948 38.460 -0.253 0.000 1.125 188 Y HN 0.261 nan 8.280 nan 0.000 0.524 189 G N -0.697 108.058 108.800 -0.075 0.000 2.194 189 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.236 189 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.236 189 G C 0.829 175.747 174.900 0.030 0.000 0.987 189 G CA -0.172 44.916 45.100 -0.019 0.000 0.635 189 G HN 0.711 nan 8.290 nan 0.000 0.520 190 G N -0.327 108.426 108.800 -0.079 0.000 2.634 190 G HA2 0.713 4.670 3.960 -0.005 0.000 0.255 190 G HA3 0.713 4.670 3.960 -0.005 0.000 0.255 190 G C -0.299 174.618 174.900 0.028 0.000 1.205 190 G CA 0.283 45.301 45.100 -0.136 0.000 0.884 190 G HN 1.663 nan 8.290 nan 0.000 0.549 191 Y N -3.140 117.172 120.300 0.021 0.000 2.677 191 Y HA 0.536 5.083 4.550 -0.005 0.000 0.334 191 Y C 0.167 176.108 175.900 0.067 0.000 1.196 191 Y CA -1.272 56.914 58.100 0.143 0.000 1.059 191 Y CB 0.432 38.940 38.460 0.080 0.000 1.315 191 Y HN 0.307 nan 8.280 nan 0.000 0.455 192 V N 0.061 120.072 119.914 0.162 0.000 2.284 192 V HA 0.060 4.177 4.120 -0.005 0.000 0.236 192 V C -0.269 175.612 176.094 -0.356 0.000 1.044 192 V CA 1.005 63.122 62.300 -0.305 0.000 1.019 192 V CB -0.374 31.148 31.823 -0.502 0.000 0.657 192 V HN 0.606 nan 8.190 nan 0.000 0.465 193 F N 0.137 120.195 119.950 0.180 0.000 2.507 193 F HA 0.613 5.137 4.527 -0.005 0.000 0.325 193 F C 0.016 175.914 175.800 0.163 0.000 1.116 193 F CA -1.617 56.476 58.000 0.156 0.000 0.930 193 F CB 1.164 40.177 39.000 0.022 0.000 1.146 193 F HN -0.153 nan 8.300 nan 0.000 0.447 194 K N 1.876 122.454 120.400 0.297 0.000 2.472 194 K HA 0.029 4.346 4.320 -0.005 0.000 0.280 194 K C -0.916 175.669 176.600 -0.024 0.000 1.028 194 K CA 0.314 56.551 56.287 -0.082 0.000 1.045 194 K CB 0.138 32.587 32.500 -0.085 0.000 0.902 194 K HN 0.600 nan 8.250 nan 0.000 0.478 195 D N 3.612 123.961 120.400 -0.084 0.000 2.373 195 D HA 0.188 4.825 4.640 -0.005 0.000 0.227 195 D C -1.159 175.107 176.300 -0.057 0.000 1.091 195 D CA -0.521 53.458 54.000 -0.035 0.000 0.840 195 D CB 0.300 41.093 40.800 -0.012 0.000 1.060 195 D HN 0.598 nan 8.370 nan 0.000 0.502 196 N N 2.877 121.553 118.700 -0.040 0.000 2.346 196 N HA 0.217 4.954 4.740 -0.005 0.000 0.289 196 N C -0.417 175.075 175.510 -0.029 0.000 1.027 196 N CA -0.660 52.365 53.050 -0.040 0.000 0.864 196 N CB 1.258 39.721 38.487 -0.040 0.000 1.370 196 N HN 0.474 nan 8.380 nan 0.000 0.481 197 N N 1.572 120.256 118.700 -0.028 0.000 2.721 197 N HA -0.224 4.513 4.740 -0.005 0.000 0.249 197 N C 0.936 176.434 175.510 -0.020 0.000 1.072 197 N CA 2.036 55.073 53.050 -0.022 0.000 0.710 197 N CB -1.285 37.189 38.487 -0.021 0.000 0.993 197 N HN 1.212 nan 8.380 nan 0.000 0.547 198 G N -2.964 105.825 108.800 -0.018 0.000 2.212 198 G HA2 -0.302 3.655 3.960 -0.005 0.000 0.266 198 G HA3 -0.302 3.655 3.960 -0.005 0.000 0.266 198 G C 0.275 175.167 174.900 -0.014 0.000 0.978 198 G CA 0.800 45.892 45.100 -0.014 0.000 0.632 198 G HN 0.715 nan 8.290 nan 0.000 0.537 199 T N 1.399 115.942 114.554 -0.019 0.000 2.824 199 T HA 0.649 4.995 4.350 -0.005 0.000 0.280 199 T C 0.354 175.039 174.700 -0.024 0.000 0.995 199 T CA -0.488 61.597 62.100 -0.025 0.000 1.009 199 T CB 1.832 70.682 68.868 -0.030 0.000 0.955 199 T HN 0.315 nan 8.240 nan 0.000 0.452 200 L N 2.666 123.870 121.223 -0.032 0.000 2.312 200 L HA 0.425 4.762 4.340 -0.005 0.000 0.281 200 L C 0.223 177.053 176.870 -0.067 0.000 1.070 200 L CA -0.825 54.002 54.840 -0.023 0.000 0.805 200 L CB 0.910 42.959 42.059 -0.017 0.000 1.174 200 L HN 0.563 nan 8.230 nan 0.000 0.434 201 D N 4.999 125.385 120.400 -0.023 0.000 2.443 201 D HA 0.186 4.823 4.640 -0.005 0.000 0.221 201 D C -1.509 174.755 176.300 -0.060 0.000 1.097 201 D CA -2.178 51.800 54.000 -0.038 0.000 0.865 201 D CB 1.548 42.356 40.800 0.012 0.000 1.034 201 D HN 0.207 nan 8.370 nan 0.000 0.511 202 P HA -0.152 nan 4.420 nan 0.000 0.221 202 P C 0.843 178.117 177.300 -0.044 0.000 1.145 202 P CA 0.796 63.622 63.100 -0.456 0.000 0.795 202 P CB 0.504 31.917 31.700 -0.478 0.000 0.775 203 N N -0.500 118.204 118.700 0.007 0.000 2.415 203 N HA -0.058 4.679 4.740 -0.005 0.000 0.176 203 N C 0.658 176.233 175.510 0.109 0.000 1.042 203 N CA 0.084 53.166 53.050 0.054 0.000 0.902 203 N CB -0.452 38.046 38.487 0.018 0.000 0.986 203 N HN -0.140 nan 8.380 nan 0.000 0.447 204 N N 1.175 119.967 118.700 0.152 0.000 2.663 204 N HA 0.140 4.876 4.740 -0.005 0.000 0.250 204 N C -1.233 174.463 175.510 0.310 0.000 1.129 204 N CA -0.047 53.123 53.050 0.200 0.000 0.995 204 N CB -0.200 38.396 38.487 0.181 0.000 1.324 204 N HN 0.207 nan 8.380 nan 0.000 0.512 205 I N 0.574 121.239 120.570 0.159 0.000 2.428 205 I HA 0.317 4.484 4.170 -0.005 0.000 0.296 205 I C 1.361 177.298 176.117 -0.300 0.000 0.985 205 I CA -0.647 60.640 61.300 -0.021 0.000 1.260 205 I CB 1.929 39.865 38.000 -0.106 0.000 1.389 205 I HN 0.450 nan 8.210 nan 0.000 0.484 206 G N 5.836 114.160 108.800 -0.792 0.000 4.044 206 G HA2 0.319 4.275 3.960 -0.005 0.000 0.297 206 G HA3 0.319 4.275 3.960 -0.005 0.000 0.297 206 G C 0.604 175.112 174.900 -0.654 0.000 1.101 206 G CA -0.156 44.155 45.100 -1.316 0.000 0.884 206 G HN 0.536 nan 8.290 nan 0.000 0.538 207 L N 0.537 121.528 121.223 -0.386 0.000 2.592 207 L HA 0.223 4.560 4.340 -0.005 0.000 0.227 207 L C 1.155 178.037 176.870 0.020 0.000 1.127 207 L CA 0.308 55.052 54.840 -0.160 0.000 0.884 207 L CB 0.383 42.288 42.059 -0.257 0.000 1.065 207 L HN 0.311 nan 8.230 nan 0.000 0.457 208 D N -1.615 118.742 120.400 -0.071 0.000 2.582 208 D HA 0.010 4.647 4.640 -0.005 0.000 0.246 208 D C 0.628 176.908 176.300 -0.033 0.000 1.334 208 D CA -0.057 53.957 54.000 0.023 0.000 0.805 208 D CB -0.064 40.743 40.800 0.012 0.000 1.087 208 D HN 0.064 nan 8.370 nan 0.000 0.499 209 T N -1.826 112.665 114.554 -0.105 0.000 2.766 209 T HA 0.239 4.586 4.350 -0.005 0.000 0.295 209 T C -1.604 173.056 174.700 -0.066 0.000 1.024 209 T CA -0.903 61.146 62.100 -0.086 0.000 1.018 209 T CB 1.478 70.279 68.868 -0.111 0.000 1.002 209 T HN -0.328 nan 8.240 nan 0.000 0.532 210 P HA 0.002 nan 4.420 nan 0.000 0.216 210 P C 1.795 179.058 177.300 -0.063 0.000 1.150 210 P CA 1.290 64.368 63.100 -0.037 0.000 0.837 210 P CB -0.426 31.264 31.700 -0.017 0.000 0.786 211 G N 0.030 108.795 108.800 -0.058 0.000 2.402 211 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.216 211 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.216 211 G C 1.652 176.448 174.900 -0.174 0.000 1.162 211 G CA 0.871 45.942 45.100 -0.048 0.000 0.777 211 G HN 0.308 nan 8.290 nan 0.000 0.539 212 A N 0.186 122.858 122.820 -0.247 0.000 1.933 212 A HA 0.055 4.372 4.320 -0.005 0.000 0.218 212 A C 2.583 179.762 177.584 -0.675 0.000 1.175 212 A CA 1.823 53.564 52.037 -0.493 0.000 0.628 212 A CB -0.621 18.153 19.000 -0.378 0.000 0.814 212 A HN 0.263 nan 8.150 nan 0.000 0.444 213 V N -0.109 119.632 119.914 -0.288 0.000 2.407 213 V HA -0.313 3.804 4.120 -0.005 0.000 0.248 213 V C 2.606 178.578 176.094 -0.204 0.000 1.055 213 V CA 2.198 64.433 62.300 -0.108 0.000 1.049 213 V CB -0.870 30.952 31.823 -0.002 0.000 0.662 213 V HN 0.636 nan 8.190 nan 0.000 0.455 214 Q N -0.363 119.261 119.800 -0.293 0.000 2.084 214 Q HA -0.177 4.160 4.340 -0.005 0.000 0.202 214 Q C 2.443 178.011 176.000 -0.720 0.000 0.978 214 Q CA 1.750 57.303 55.803 -0.417 0.000 0.844 214 Q CB -0.362 28.153 28.738 -0.371 0.000 0.898 214 Q HN 0.692 nan 8.270 nan 0.000 0.426 215 A N 0.195 122.519 122.820 -0.826 0.000 1.877 215 A HA -0.183 4.134 4.320 -0.005 0.000 0.216 215 A C 1.750 179.118 177.584 -0.360 0.000 1.186 215 A CA 1.178 52.759 52.037 -0.760 0.000 0.620 215 A CB -0.975 17.661 19.000 -0.608 0.000 0.822 215 A HN 0.460 nan 8.150 nan 0.000 0.443 216 Y N 0.280 120.482 120.300 -0.163 0.000 2.274 216 Y HA -0.181 4.366 4.550 -0.005 0.000 0.290 216 Y C 2.909 178.768 175.900 -0.068 0.000 1.145 216 Y CA 1.102 59.160 58.100 -0.071 0.000 1.203 216 Y CB -0.543 37.893 38.460 -0.040 0.000 0.984 216 Y HN 0.273 nan 8.280 nan 0.000 0.533 217 T N 0.561 115.122 114.554 0.011 0.000 2.821 217 T HA -0.177 4.170 4.350 -0.005 0.000 0.267 217 T C 1.822 176.513 174.700 -0.015 0.000 1.046 217 T CA 1.191 63.282 62.100 -0.016 0.000 1.139 217 T CB -0.442 68.382 68.868 -0.073 0.000 0.871 217 T HN 0.173 nan 8.240 nan 0.000 0.454 218 L N 0.695 121.867 121.223 -0.084 0.000 2.093 218 L HA 0.134 4.470 4.340 -0.005 0.000 0.208 218 L C 2.227 179.189 176.870 0.154 0.000 1.085 218 L CA 1.568 56.407 54.840 -0.003 0.000 0.755 218 L CB -0.623 41.347 42.059 -0.148 0.000 0.904 218 L HN 0.239 nan 8.230 nan 0.000 0.435 219 M N -0.990 118.705 119.600 0.157 0.000 2.086 219 M HA -0.215 4.261 4.480 -0.005 0.000 0.261 219 M C 2.383 178.816 176.300 0.222 0.000 1.067 219 M CA 1.858 57.313 55.300 0.258 0.000 1.116 219 M CB -0.402 32.351 32.600 0.255 0.000 1.348 219 M HN 0.190 nan 8.290 nan 0.000 0.407 220 R N 1.009 121.598 120.500 0.149 0.000 2.081 220 R HA -0.142 4.195 4.340 -0.005 0.000 0.235 220 R C 1.352 177.718 176.300 0.110 0.000 1.131 220 R CA 1.905 58.071 56.100 0.110 0.000 0.960 220 R CB -0.834 29.506 30.300 0.066 0.000 0.856 220 R HN 0.264 nan 8.270 nan 0.000 0.436 221 D N -0.046 120.420 120.400 0.110 0.000 2.182 221 D HA -0.147 4.490 4.640 -0.005 0.000 0.201 221 D C 1.682 178.085 176.300 0.172 0.000 0.986 221 D CA 1.349 55.396 54.000 0.079 0.000 0.847 221 D CB -0.129 40.726 40.800 0.092 0.000 0.942 221 D HN 0.344 nan 8.370 nan 0.000 0.467 222 M N -0.255 119.534 119.600 0.316 0.000 2.446 222 M HA -0.101 4.376 4.480 -0.005 0.000 0.263 222 M C 1.658 178.103 176.300 0.243 0.000 1.066 222 M CA 0.575 56.085 55.300 0.350 0.000 1.087 222 M CB 0.336 33.308 32.600 0.621 0.000 1.406 222 M HN -0.061 nan 8.290 nan 0.000 0.459 223 V N -1.155 118.873 119.914 0.190 0.000 2.599 223 V HA -0.092 4.025 4.120 -0.005 0.000 0.237 223 V C 2.256 178.439 176.094 0.149 0.000 1.081 223 V CA 1.642 64.050 62.300 0.179 0.000 1.107 223 V CB -0.075 31.841 31.823 0.155 0.000 0.808 223 V HN 0.479 nan 8.190 nan 0.000 0.486 224 S N 0.257 115.998 115.700 0.068 0.000 2.428 224 S HA -0.159 4.308 4.470 -0.005 0.000 0.230 224 S C 1.847 176.328 174.600 -0.197 0.000 1.014 224 S CA 1.679 59.897 58.200 0.030 0.000 0.957 224 S CB -0.099 63.111 63.200 0.017 0.000 0.784 224 S HN 0.598 nan 8.310 nan 0.000 0.499 225 K N -0.327 119.855 120.400 -0.364 0.000 2.286 225 K HA 0.187 4.504 4.320 -0.005 0.000 0.203 225 K C 1.460 177.509 176.600 -0.919 0.000 1.078 225 K CA 0.184 56.094 56.287 -0.628 0.000 0.957 225 K CB -0.107 32.031 32.500 -0.605 0.000 1.018 225 K HN 0.394 nan 8.250 nan 0.000 0.484 226 Y N 0.198 120.104 120.300 -0.657 0.000 2.490 226 Y HA 0.061 4.608 4.550 -0.006 0.000 0.285 226 Y C 0.092 175.605 175.900 -0.645 0.000 1.117 226 Y CA 0.598 58.169 58.100 -0.882 0.000 1.262 226 Y CB 0.296 37.692 38.460 -1.775 0.000 1.043 226 Y HN 0.206 nan 8.280 nan 0.000 0.553 227 H N -3.268 115.730 119.070 -0.119 0.000 2.899 227 H HA -0.234 4.319 4.556 -0.005 0.000 0.282 227 H C 0.483 175.923 175.328 0.187 0.000 1.198 227 H CA 0.643 56.710 56.048 0.031 0.000 1.140 227 H CB -1.835 27.947 29.762 0.034 0.000 1.317 227 H HN 0.491 nan 8.280 nan 0.000 0.375 228 W N -0.127 121.364 121.300 0.319 0.000 2.436 228 W HA 0.195 4.851 4.660 -0.007 0.000 0.284 228 W C 1.312 177.949 176.519 0.197 0.000 1.225 228 W CA 0.533 58.032 57.345 0.257 0.000 1.271 228 W CB 0.082 29.740 29.460 0.329 0.000 1.114 228 W HN 0.160 nan 8.180 nan 0.000 0.559 229 M N -0.880 118.966 119.600 0.410 0.000 2.667 229 M HA 0.312 4.788 4.480 -0.005 0.000 0.286 229 M C 0.161 176.577 176.300 0.194 0.000 1.270 229 M CA -0.392 55.061 55.300 0.256 0.000 0.826 229 M CB 2.438 35.178 32.600 0.234 0.000 1.743 229 M HN -0.341 nan 8.290 nan 0.000 0.460 230 T N -3.373 111.259 114.554 0.129 0.000 2.949 230 T HA 0.528 4.875 4.350 -0.005 0.000 0.287 230 T C -2.511 172.235 174.700 0.077 0.000 1.034 230 T CA -1.867 60.291 62.100 0.096 0.000 1.018 230 T CB 1.537 70.443 68.868 0.064 0.000 1.135 230 T HN 0.296 nan 8.240 nan 0.000 0.532 231 P HA -0.074 nan 4.420 nan 0.000 0.219 231 P C 1.569 178.886 177.300 0.028 0.000 1.146 231 P CA 1.113 64.239 63.100 0.042 0.000 0.808 231 P CB -0.052 31.667 31.700 0.032 0.000 0.779 232 S N -3.160 112.556 115.700 0.026 0.000 2.527 232 S HA 0.021 4.488 4.470 -0.005 0.000 0.222 232 S C 0.926 175.534 174.600 0.013 0.000 0.985 232 S CA 0.175 58.385 58.200 0.016 0.000 0.921 232 S CB -1.425 61.784 63.200 0.014 0.000 0.772 232 S HN 0.009 nan 8.310 nan 0.000 0.529 233 T N 4.675 119.242 114.554 0.021 0.000 2.867 233 T HA 0.328 4.675 4.350 -0.005 0.000 0.297 233 T C 0.121 174.811 174.700 -0.016 0.000 0.989 233 T CA 0.055 62.162 62.100 0.012 0.000 1.159 233 T CB 0.052 68.939 68.868 0.031 0.000 0.928 233 T HN 0.812 nan 8.240 nan 0.000 0.538 234 N N 1.231 119.919 118.700 -0.020 0.000 3.157 234 N HA 0.509 5.246 4.740 -0.005 0.000 0.291 234 N C 1.368 176.863 175.510 -0.024 0.000 1.515 234 N CA -0.550 52.481 53.050 -0.031 0.000 0.807 234 N CB 0.159 38.641 38.487 -0.008 0.000 1.672 234 N HN 0.344 nan 8.380 nan 0.000 0.592 235 G N -0.234 108.560 108.800 -0.010 0.000 2.440 235 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.218 235 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.218 235 G C 0.992 175.918 174.900 0.044 0.000 1.154 235 G CA 1.343 46.451 45.100 0.014 0.000 0.767 235 G HN 0.526 nan 8.290 nan 0.000 0.552 236 S N 0.543 116.261 115.700 0.030 0.000 2.359 236 S HA -0.067 4.399 4.470 -0.005 0.000 0.224 236 S C 2.283 176.890 174.600 0.011 0.000 1.035 236 S CA 1.089 59.304 58.200 0.024 0.000 1.018 236 S CB -0.248 62.958 63.200 0.010 0.000 0.876 236 S HN 0.387 nan 8.310 nan 0.000 0.448 237 I N 1.638 122.210 120.570 0.004 0.000 2.252 237 I HA -0.198 3.968 4.170 -0.005 0.000 0.245 237 I C 2.729 178.840 176.117 -0.011 0.000 1.102 237 I CA 1.065 62.363 61.300 -0.003 0.000 1.385 237 I CB -0.543 37.457 38.000 0.000 0.000 1.064 237 I HN 0.268 nan 8.210 nan 0.000 0.414 238 A N 0.802 123.620 122.820 -0.002 0.000 1.902 238 A HA -0.274 4.042 4.320 -0.005 0.000 0.217 238 A C 2.396 179.918 177.584 -0.104 0.000 1.181 238 A CA 2.011 54.043 52.037 -0.009 0.000 0.623 238 A CB -0.548 18.486 19.000 0.056 0.000 0.818 238 A HN 0.359 nan 8.150 nan 0.000 0.443 239 K N -0.359 120.001 120.400 -0.066 0.000 2.026 239 K HA -0.090 4.226 4.320 -0.005 0.000 0.208 239 K C 2.184 178.700 176.600 -0.140 0.000 1.048 239 K CA 1.263 57.440 56.287 -0.183 0.000 0.929 239 K CB -0.365 32.158 32.500 0.039 0.000 0.713 239 K HN 0.350 nan 8.250 nan 0.000 0.439 240 A N 1.579 124.362 122.820 -0.062 0.000 1.908 240 A HA -0.186 4.130 4.320 -0.005 0.000 0.218 240 A C 1.906 179.454 177.584 -0.060 0.000 1.181 240 A CA 1.733 53.742 52.037 -0.048 0.000 0.627 240 A CB -0.478 18.505 19.000 -0.028 0.000 0.818 240 A HN 0.383 nan 8.150 nan 0.000 0.445 241 E N -1.125 119.041 120.200 -0.057 0.000 2.106 241 E HA -0.151 4.195 4.350 -0.005 0.000 0.192 241 E C 1.746 178.304 176.600 -0.070 0.000 0.984 241 E CA 0.985 57.356 56.400 -0.048 0.000 0.806 241 E CB -0.454 29.235 29.700 -0.019 0.000 0.750 241 E HN 0.739 nan 8.360 nan 0.000 0.458 242 F N 1.169 120.945 119.950 -0.291 0.000 2.163 242 F HA -0.077 4.447 4.527 -0.005 0.000 0.297 242 F C 2.129 177.789 175.800 -0.233 0.000 1.094 242 F CA 0.893 58.687 58.000 -0.342 0.000 1.290 242 F CB -0.018 38.493 39.000 -0.814 0.000 1.017 242 F HN -0.095 nan 8.300 nan 0.000 0.483 243 L N -0.203 120.941 121.223 -0.132 0.000 2.275 243 L HA -0.106 4.231 4.340 -0.005 0.000 0.215 243 L C 2.307 179.086 176.870 -0.151 0.000 1.119 243 L CA 0.859 55.623 54.840 -0.126 0.000 0.790 243 L CB -0.853 41.177 42.059 -0.049 0.000 0.919 243 L HN 0.230 nan 8.230 nan 0.000 0.443 244 A N -0.509 122.225 122.820 -0.144 0.000 2.275 244 A HA 0.347 4.664 4.320 -0.005 0.000 0.212 244 A C 1.691 179.191 177.584 -0.140 0.000 1.201 244 A CA 0.570 52.540 52.037 -0.113 0.000 0.843 244 A CB -0.256 18.699 19.000 -0.075 0.000 0.873 244 A HN 0.454 nan 8.150 nan 0.000 0.492 245 G N -0.056 108.606 108.800 -0.228 0.000 2.160 245 G HA2 -0.299 3.657 3.960 -0.005 0.000 0.251 245 G HA3 -0.299 3.657 3.960 -0.005 0.000 0.251 245 G C 0.787 175.599 174.900 -0.146 0.000 1.008 245 G CA 0.883 45.841 45.100 -0.236 0.000 0.724 245 G HN 0.561 nan 8.290 nan 0.000 0.514 246 K N -0.610 119.724 120.400 -0.111 0.000 2.323 246 K HA 0.321 4.638 4.320 -0.005 0.000 0.197 246 K C 1.315 177.915 176.600 0.000 0.000 1.043 246 K CA 1.102 57.365 56.287 -0.041 0.000 0.997 246 K CB 0.353 32.837 32.500 -0.026 0.000 0.807 246 K HN 0.774 nan 8.250 nan 0.000 0.497 247 I N -3.735 116.834 120.570 -0.000 0.000 2.608 247 I HA 0.431 4.598 4.170 -0.005 0.000 0.295 247 I C 0.690 176.887 176.117 0.132 0.000 1.049 247 I CA -0.955 60.397 61.300 0.087 0.000 1.063 247 I CB 2.074 40.146 38.000 0.119 0.000 1.248 247 I HN -0.131 nan 8.210 nan 0.000 0.424 248 G N 5.314 114.217 108.800 0.171 0.000 2.623 248 G HA2 0.289 4.246 3.960 -0.005 0.000 0.214 248 G HA3 0.289 4.246 3.960 -0.005 0.000 0.214 248 G C 0.381 175.535 174.900 0.423 0.000 1.138 248 G CA 0.193 45.418 45.100 0.208 0.000 0.794 248 G HN 0.564 nan 8.290 nan 0.000 0.535 249 M N -0.886 118.968 119.600 0.423 0.000 2.470 249 M HA 0.512 4.989 4.480 -0.005 0.000 0.285 249 M C -1.402 175.193 176.300 0.490 0.000 1.213 249 M CA -1.058 54.519 55.300 0.460 0.000 0.901 249 M CB 2.749 35.514 32.600 0.276 0.000 1.718 249 M HN 0.243 nan 8.290 nan 0.000 0.469 250 Y N -1.093 119.246 120.300 0.065 0.000 2.641 250 Y HA 0.764 5.312 4.550 -0.003 0.000 0.333 250 Y C -2.024 173.824 175.900 -0.087 0.000 1.174 250 Y CA -1.469 56.585 58.100 -0.077 0.000 1.057 250 Y CB 0.957 39.293 38.460 -0.208 0.000 1.322 250 Y HN 0.363 nan 8.280 nan 0.000 0.457 251 V N 3.157 122.881 119.914 -0.316 0.000 2.432 251 V HA 0.644 4.761 4.120 -0.005 0.000 0.275 251 V C -0.022 175.699 176.094 -0.622 0.000 1.043 251 V CA 0.328 62.393 62.300 -0.392 0.000 0.925 251 V CB 0.535 32.224 31.823 -0.222 0.000 0.985 251 V HN 0.900 nan 8.190 nan 0.000 0.466 252 S N 2.629 118.029 115.700 -0.500 0.000 3.003 252 S HA 0.904 5.371 4.470 -0.005 0.000 0.313 252 S C -0.328 173.967 174.600 -0.508 0.000 1.230 252 S CA 0.165 58.023 58.200 -0.570 0.000 0.977 252 S CB 1.568 63.955 63.200 -1.356 0.000 1.340 252 S HN 1.132 nan 8.310 nan 0.000 0.608 253 G N 0.215 108.149 108.800 -1.443 0.000 2.721 253 G HA2 0.555 4.512 3.960 -0.005 0.000 0.296 253 G HA3 0.555 4.512 3.960 -0.005 0.000 0.296 253 G C -2.790 171.287 174.900 -1.372 0.000 1.383 253 G CA -0.839 43.334 45.100 -1.544 0.000 0.788 253 G HN 0.400 nan 8.290 nan 0.000 0.500 254 P HA -0.053 nan 4.420 nan 0.000 0.223 254 P C 1.199 178.406 177.300 -0.155 0.000 1.144 254 P CA 1.300 64.277 63.100 -0.205 0.000 0.783 254 P CB -0.022 31.710 31.700 0.053 0.000 0.771 255 W N -1.205 120.127 121.300 0.052 0.000 2.611 255 W HA 0.016 4.672 4.660 -0.007 0.000 0.251 255 W C 0.570 177.084 176.519 -0.007 0.000 1.265 255 W CA 0.618 57.988 57.345 0.042 0.000 1.295 255 W CB -1.424 28.078 29.460 0.070 0.000 1.129 255 W HN -0.117 nan 8.180 nan 0.000 0.630 256 D N -0.101 120.152 120.400 -0.244 0.000 2.398 256 D HA -0.006 4.630 4.640 -0.005 0.000 0.210 256 D C 1.858 178.036 176.300 -0.205 0.000 1.094 256 D CA 0.781 54.680 54.000 -0.168 0.000 0.839 256 D CB -0.049 40.578 40.800 -0.289 0.000 0.963 256 D HN 0.008 nan 8.370 nan 0.000 0.506 257 T N 0.547 114.978 114.554 -0.205 0.000 2.635 257 T HA -0.233 4.113 4.350 -0.005 0.000 0.267 257 T C 2.032 176.689 174.700 -0.072 0.000 1.040 257 T CA 1.794 63.797 62.100 -0.161 0.000 1.156 257 T CB -0.188 68.664 68.868 -0.028 0.000 0.863 257 T HN 0.224 nan 8.240 nan 0.000 0.430 258 A N 2.106 124.920 122.820 -0.011 0.000 1.865 258 A HA -0.204 4.113 4.320 -0.005 0.000 0.217 258 A C 2.155 179.747 177.584 0.013 0.000 1.191 258 A CA 1.996 54.045 52.037 0.020 0.000 0.623 258 A CB -0.759 18.263 19.000 0.037 0.000 0.826 258 A HN 0.431 nan 8.150 nan 0.000 0.444 259 D N -0.177 120.226 120.400 0.005 0.000 2.144 259 D HA -0.088 4.549 4.640 -0.005 0.000 0.200 259 D C 1.916 178.219 176.300 0.006 0.000 0.978 259 D CA 1.140 55.147 54.000 0.011 0.000 0.833 259 D CB -0.300 40.513 40.800 0.022 0.000 0.961 259 D HN 0.548 nan 8.370 nan 0.000 0.470 260 I N 1.236 121.790 120.570 -0.027 0.000 2.252 260 I HA -0.214 3.953 4.170 -0.005 0.000 0.245 260 I C 2.189 178.338 176.117 0.054 0.000 1.102 260 I CA 1.098 62.393 61.300 -0.009 0.000 1.385 260 I CB -0.204 37.671 38.000 -0.207 0.000 1.064 260 I HN -0.051 nan 8.210 nan 0.000 0.414 261 E N 0.714 120.955 120.200 0.069 0.000 2.152 261 E HA -0.231 4.115 4.350 -0.005 0.000 0.192 261 E C 2.071 178.716 176.600 0.076 0.000 0.983 261 E CA 0.733 57.215 56.400 0.136 0.000 0.818 261 E CB -0.043 29.748 29.700 0.151 0.000 0.758 261 E HN 0.377 nan 8.360 nan 0.000 0.467 262 K N 1.007 121.434 120.400 0.046 0.000 2.148 262 K HA -0.040 4.277 4.320 -0.005 0.000 0.204 262 K C 1.866 178.477 176.600 0.018 0.000 1.050 262 K CA 0.982 57.286 56.287 0.028 0.000 0.942 262 K CB 0.013 32.525 32.500 0.020 0.000 0.724 262 K HN 0.048 nan 8.250 nan 0.000 0.446 263 A N 1.101 123.930 122.820 0.016 0.000 2.235 263 A HA 0.014 4.331 4.320 -0.005 0.000 0.208 263 A C 0.067 177.648 177.584 -0.006 0.000 1.172 263 A CA 0.592 52.626 52.037 -0.006 0.000 0.786 263 A CB -0.286 18.700 19.000 -0.023 0.000 0.804 263 A HN 0.442 nan 8.150 nan 0.000 0.479 264 K N -0.888 119.525 120.400 0.022 0.000 3.129 264 K HA -0.133 4.184 4.320 -0.005 0.000 0.273 264 K C -0.628 175.984 176.600 0.019 0.000 1.123 264 K CA 0.603 56.904 56.287 0.024 0.000 0.800 264 K CB -1.616 30.885 32.500 0.001 0.000 1.238 264 K HN 0.397 nan 8.250 nan 0.000 0.492 265 I N 1.639 122.239 120.570 0.050 0.000 2.352 265 I HA 0.029 4.195 4.170 -0.005 0.000 0.290 265 I C 0.759 176.961 176.117 0.142 0.000 1.036 265 I CA -0.391 60.930 61.300 0.034 0.000 1.336 265 I CB 0.948 38.934 38.000 -0.024 0.000 1.407 265 I HN 0.053 nan 8.210 nan 0.000 0.497 266 D N 7.962 128.385 120.400 0.038 0.000 2.498 266 D HA 0.099 4.736 4.640 -0.005 0.000 0.229 266 D C -0.200 176.088 176.300 -0.020 0.000 1.188 266 D CA -0.194 53.797 54.000 -0.015 0.000 1.028 266 D CB -0.385 40.381 40.800 -0.056 0.000 1.087 266 D HN 0.261 nan 8.370 nan 0.000 0.510 267 F N 0.863 120.783 119.950 -0.050 0.000 2.378 267 F HA 0.811 5.335 4.527 -0.005 0.000 0.325 267 F C 0.458 176.081 175.800 -0.296 0.000 1.097 267 F CA -0.911 57.041 58.000 -0.079 0.000 1.079 267 F CB 1.112 40.215 39.000 0.172 0.000 1.240 267 F HN 0.110 nan 8.300 nan 0.000 0.519 268 G N 0.725 109.167 108.800 -0.598 0.000 2.630 268 G HA2 0.642 4.598 3.960 -0.005 0.000 0.296 268 G HA3 0.642 4.598 3.960 -0.005 0.000 0.296 268 G C -2.105 172.521 174.900 -0.456 0.000 1.285 268 G CA -1.111 43.464 45.100 -0.874 0.000 0.958 268 G HN 0.747 nan 8.290 nan 0.000 0.479 269 V N -0.306 119.539 119.914 -0.115 0.000 2.656 269 V HA 0.813 4.930 4.120 -0.005 0.000 0.307 269 V C -0.071 176.107 176.094 0.140 0.000 1.051 269 V CA -0.581 61.640 62.300 -0.132 0.000 0.893 269 V CB 1.706 33.344 31.823 -0.308 0.000 0.999 269 V HN 0.947 nan 8.190 nan 0.000 0.426 270 T N 4.997 119.613 114.554 0.104 0.000 2.868 270 T HA 0.612 4.959 4.350 -0.005 0.000 0.306 270 T C -2.958 171.758 174.700 0.027 0.000 1.224 270 T CA -1.569 60.572 62.100 0.068 0.000 1.012 270 T CB 2.551 71.409 68.868 -0.017 0.000 1.221 270 T HN 0.418 nan 8.240 nan 0.000 0.499 271 P HA 0.238 nan 4.420 nan 0.000 0.273 271 P C -0.736 176.612 177.300 0.081 0.000 1.250 271 P CA -0.304 62.856 63.100 0.100 0.000 0.793 271 P CB 0.350 32.117 31.700 0.111 0.000 1.011 272 W N 2.190 123.471 121.300 -0.031 0.000 2.170 272 W HA 0.117 4.774 4.660 -0.005 0.000 0.342 272 W C -1.439 174.994 176.519 -0.144 0.000 1.294 272 W CA -0.544 56.731 57.345 -0.117 0.000 1.246 272 W CB -0.835 28.561 29.460 -0.108 0.000 1.156 272 W HN 0.350 nan 8.180 nan 0.000 0.572 273 P HA 0.103 nan 4.420 nan 0.000 0.276 273 P C -0.231 177.069 177.300 -0.001 0.000 1.261 273 P CA -0.248 62.821 63.100 -0.051 0.000 0.800 273 P CB 0.525 32.096 31.700 -0.216 0.000 1.066 274 T N -1.080 113.431 114.554 -0.072 0.000 2.860 274 T HA 0.354 4.700 4.350 -0.005 0.000 0.299 274 T C 0.794 175.473 174.700 -0.036 0.000 1.045 274 T CA -0.568 61.405 62.100 -0.212 0.000 1.071 274 T CB -0.020 68.632 68.868 -0.359 0.000 0.985 274 T HN 0.185 nan 8.240 nan 0.000 0.537 275 L N 1.938 123.049 121.223 -0.186 0.000 2.488 275 L HA 0.325 4.662 4.340 -0.005 0.000 0.249 275 L C -1.305 175.344 176.870 -0.369 0.000 1.151 275 L CA -2.583 52.083 54.840 -0.291 0.000 0.806 275 L CB 0.408 42.228 42.059 -0.399 0.000 1.261 275 L HN 0.415 nan 8.230 nan 0.000 0.484 276 P HA -0.123 nan 4.420 nan 0.000 0.221 276 P C 0.426 177.581 177.300 -0.243 0.000 1.145 276 P CA 1.214 64.031 63.100 -0.473 0.000 0.795 276 P CB -0.132 31.241 31.700 -0.546 0.000 0.775 277 N N -1.998 116.493 118.700 -0.348 0.000 2.383 277 N HA 0.082 4.818 4.740 -0.005 0.000 0.192 277 N C 1.170 176.510 175.510 -0.284 0.000 1.141 277 N CA 0.474 53.326 53.050 -0.331 0.000 0.851 277 N CB -0.434 37.712 38.487 -0.569 0.000 0.976 277 N HN 0.006 nan 8.380 nan 0.000 0.465 278 G N 0.443 109.091 108.800 -0.253 0.000 2.184 278 G HA2 -0.280 3.677 3.960 -0.005 0.000 0.264 278 G HA3 -0.280 3.677 3.960 -0.005 0.000 0.264 278 G C -0.083 174.640 174.900 -0.294 0.000 0.975 278 G CA 0.252 45.222 45.100 -0.217 0.000 0.642 278 G HN 0.293 nan 8.290 nan 0.000 0.536 279 K N 0.562 120.744 120.400 -0.363 0.000 2.087 279 K HA 0.469 4.786 4.320 -0.005 0.000 0.255 279 K C 0.297 176.623 176.600 -0.456 0.000 0.988 279 K CA -0.782 55.282 56.287 -0.373 0.000 0.915 279 K CB 0.513 32.802 32.500 -0.352 0.000 1.043 279 K HN 0.356 nan 8.250 nan 0.000 0.457 280 H N 0.159 118.972 119.070 -0.429 0.000 2.652 280 H HA 0.179 4.732 4.556 -0.006 0.000 0.349 280 H C 0.022 175.058 175.328 -0.487 0.000 1.099 280 H CA -0.143 55.564 56.048 -0.568 0.000 1.417 280 H CB 1.178 30.204 29.762 -1.227 0.000 1.457 280 H HN 0.627 nan 8.280 nan 0.000 0.568 281 A N 2.134 124.790 122.820 -0.274 0.000 2.386 281 A HA 0.228 4.545 4.320 -0.005 0.000 0.248 281 A C 0.548 177.928 177.584 -0.340 0.000 1.082 281 A CA -0.125 51.682 52.037 -0.383 0.000 0.789 281 A CB 0.013 18.704 19.000 -0.515 0.000 1.025 281 A HN 0.777 nan 8.150 nan 0.000 0.490 282 T N 0.581 114.899 114.554 -0.394 0.000 3.331 282 T HA 0.521 4.868 4.350 -0.005 0.000 0.381 282 T C -2.526 172.028 174.700 -0.244 0.000 1.656 282 T CA -1.650 60.313 62.100 -0.228 0.000 1.453 282 T CB 0.428 69.189 68.868 -0.179 0.000 1.066 282 T HN 0.492 nan 8.240 nan 0.000 0.655 283 P HA 0.222 nan 4.420 nan 0.000 0.270 283 P C -0.288 177.023 177.300 0.018 0.000 1.223 283 P CA -0.541 62.489 63.100 -0.117 0.000 0.785 283 P CB 0.625 32.369 31.700 0.074 0.000 0.923 284 F N 0.653 120.623 119.950 0.034 0.000 2.496 284 F HA 0.150 4.674 4.527 -0.006 0.000 0.344 284 F C 1.070 176.951 175.800 0.135 0.000 1.155 284 F CA 0.083 58.109 58.000 0.044 0.000 1.302 284 F CB -0.039 38.931 39.000 -0.050 0.000 1.159 284 F HN 0.120 nan 8.300 nan 0.000 0.595 285 L N 2.271 123.751 121.223 0.430 0.000 2.282 285 L HA 0.732 5.069 4.340 -0.005 0.000 0.288 285 L C -0.184 176.941 176.870 0.424 0.000 1.033 285 L CA -0.062 54.995 54.840 0.362 0.000 0.807 285 L CB 0.836 43.046 42.059 0.251 0.000 1.209 285 L HN 0.545 nan 8.230 nan 0.000 0.423 286 G N 4.470 113.536 108.800 0.442 0.000 2.461 286 G HA2 0.612 4.569 3.960 -0.005 0.000 0.323 286 G HA3 0.612 4.569 3.960 -0.005 0.000 0.323 286 G C -1.599 173.519 174.900 0.364 0.000 1.229 286 G CA -0.523 44.841 45.100 0.440 0.000 0.941 286 G HN 0.511 nan 8.290 nan 0.000 0.477 287 V N 3.815 123.988 119.914 0.432 0.000 2.384 287 V HA 0.317 4.434 4.120 -0.005 0.000 0.287 287 V C -0.244 175.942 176.094 0.154 0.000 1.020 287 V CA -0.932 61.482 62.300 0.191 0.000 0.850 287 V CB 1.430 33.231 31.823 -0.037 0.000 0.987 287 V HN 0.542 nan 8.190 nan 0.000 0.436 288 I N 5.013 125.632 120.570 0.081 0.000 2.371 288 I HA 0.399 4.566 4.170 -0.005 0.000 0.290 288 I C 0.730 176.818 176.117 -0.047 0.000 1.028 288 I CA 0.426 61.715 61.300 -0.019 0.000 1.345 288 I CB 1.402 39.378 38.000 -0.040 0.000 1.407 288 I HN 0.822 nan 8.210 nan 0.000 0.501 289 T N 2.847 117.359 114.554 -0.070 0.000 2.926 289 T HA 0.911 5.258 4.350 -0.005 0.000 0.289 289 T C -0.575 174.077 174.700 -0.080 0.000 1.054 289 T CA -0.837 61.254 62.100 -0.015 0.000 1.015 289 T CB 2.441 71.372 68.868 0.105 0.000 1.167 289 T HN 0.703 nan 8.240 nan 0.000 0.526 290 A N 1.364 124.200 122.820 0.026 0.000 2.414 290 A HA 0.914 5.231 4.320 -0.005 0.000 0.306 290 A C -0.968 176.703 177.584 0.144 0.000 1.054 290 A CA -1.013 51.015 52.037 -0.015 0.000 0.724 290 A CB 0.871 19.916 19.000 0.075 0.000 1.267 290 A HN 1.351 nan 8.150 nan 0.000 0.418 291 F N -0.295 119.606 119.950 -0.082 0.000 2.745 291 F HA 0.802 5.326 4.527 -0.005 0.000 0.316 291 F C -1.437 174.141 175.800 -0.369 0.000 1.155 291 F CA -1.315 56.596 58.000 -0.148 0.000 0.937 291 F CB 0.957 39.940 39.000 -0.029 0.000 1.361 291 F HN 0.367 nan 8.300 nan 0.000 0.472 292 V N 1.971 121.794 119.914 -0.151 0.000 2.555 292 V HA 0.356 4.473 4.120 -0.005 0.000 0.302 292 V C -0.503 175.620 176.094 0.047 0.000 1.038 292 V CA -0.848 61.248 62.300 -0.340 0.000 0.887 292 V CB 1.444 32.723 31.823 -0.907 0.000 0.991 292 V HN 0.801 nan 8.190 nan 0.000 0.434 293 N N 2.983 121.686 118.700 0.004 0.000 2.468 293 N HA 0.036 4.773 4.740 -0.005 0.000 0.265 293 N C 0.891 176.450 175.510 0.082 0.000 1.199 293 N CA 0.011 53.140 53.050 0.131 0.000 0.928 293 N CB 1.233 39.754 38.487 0.058 0.000 1.059 293 N HN 0.680 nan 8.380 nan 0.000 0.467 294 K N 2.509 122.984 120.400 0.124 0.000 2.211 294 K HA -0.114 4.203 4.320 -0.005 0.000 0.204 294 K C 1.261 177.894 176.600 0.055 0.000 1.047 294 K CA 1.287 57.637 56.287 0.105 0.000 0.935 294 K CB 0.063 32.628 32.500 0.108 0.000 0.728 294 K HN 0.598 nan 8.250 nan 0.000 0.452 295 E N 0.465 120.678 120.200 0.022 0.000 2.435 295 E HA -0.034 4.313 4.350 -0.005 0.000 0.195 295 E C -0.328 176.259 176.600 -0.020 0.000 1.029 295 E CA 0.062 56.457 56.400 -0.009 0.000 0.865 295 E CB -0.004 29.671 29.700 -0.043 0.000 0.833 295 E HN 0.211 nan 8.360 nan 0.000 0.510 296 S N 0.633 116.317 115.700 -0.027 0.000 2.549 296 S HA 0.022 4.489 4.470 -0.005 0.000 0.286 296 S C 0.866 175.457 174.600 -0.016 0.000 1.314 296 S CA -0.044 58.129 58.200 -0.045 0.000 1.062 296 S CB 0.656 63.807 63.200 -0.081 0.000 0.865 296 S HN 0.148 nan 8.310 nan 0.000 0.498 297 K N 1.749 122.140 120.400 -0.014 0.000 2.426 297 K HA 0.029 4.346 4.320 -0.005 0.000 0.193 297 K C 0.618 177.231 176.600 0.021 0.000 1.028 297 K CA 0.714 57.006 56.287 0.007 0.000 1.047 297 K CB 0.129 32.632 32.500 0.006 0.000 0.821 297 K HN 0.760 nan 8.250 nan 0.000 0.513 298 T N -1.413 113.148 114.554 0.012 0.000 3.444 298 T HA 0.197 4.544 4.350 -0.005 0.000 0.265 298 T C 0.799 175.514 174.700 0.026 0.000 1.537 298 T CA -0.691 61.429 62.100 0.034 0.000 1.530 298 T CB 0.793 69.687 68.868 0.042 0.000 0.958 298 T HN -0.112 nan 8.240 nan 0.000 0.684 299 Q N 1.339 121.170 119.800 0.051 0.000 2.112 299 Q HA -0.143 4.194 4.340 -0.005 0.000 0.206 299 Q C 2.481 178.590 176.000 0.182 0.000 0.987 299 Q CA 1.954 57.808 55.803 0.085 0.000 0.858 299 Q CB -0.598 28.244 28.738 0.173 0.000 0.905 299 Q HN 0.816 nan 8.270 nan 0.000 0.420 300 A N 1.223 124.159 122.820 0.194 0.000 1.877 300 A HA -0.051 4.266 4.320 -0.005 0.000 0.216 300 A C 2.387 180.100 177.584 0.216 0.000 1.186 300 A CA 1.854 54.031 52.037 0.232 0.000 0.620 300 A CB -0.689 18.416 19.000 0.176 0.000 0.822 300 A HN 0.385 nan 8.150 nan 0.000 0.443 301 A N 0.084 123.007 122.820 0.172 0.000 1.902 301 A HA -0.167 4.150 4.320 -0.005 0.000 0.217 301 A C 1.748 179.352 177.584 0.034 0.000 1.181 301 A CA 1.842 54.009 52.037 0.217 0.000 0.623 301 A CB -0.589 18.566 19.000 0.259 0.000 0.818 301 A HN 0.467 nan 8.150 nan 0.000 0.443 302 D N -0.888 119.460 120.400 -0.086 0.000 2.104 302 D HA -0.193 4.444 4.640 -0.005 0.000 0.194 302 D C 1.678 177.783 176.300 -0.325 0.000 0.994 302 D CA 1.227 55.044 54.000 -0.305 0.000 0.830 302 D CB -0.493 40.066 40.800 -0.402 0.000 0.959 302 D HN 0.763 nan 8.370 nan 0.000 0.452 303 W N 1.026 122.307 121.300 -0.031 0.000 2.402 303 W HA -0.089 4.567 4.660 -0.005 0.000 0.286 303 W C 2.852 179.366 176.519 -0.008 0.000 1.221 303 W CA 0.841 58.182 57.345 -0.006 0.000 1.257 303 W CB -0.289 29.190 29.460 0.032 0.000 1.120 303 W HN -0.097 nan 8.180 nan 0.000 0.551 304 S N 0.427 116.252 115.700 0.208 0.000 2.368 304 S HA -0.188 4.279 4.470 -0.005 0.000 0.224 304 S C 1.883 176.473 174.600 -0.016 0.000 1.029 304 S CA 1.415 59.747 58.200 0.220 0.000 0.988 304 S CB -0.496 62.920 63.200 0.359 0.000 0.838 304 S HN 0.169 nan 8.310 nan 0.000 0.462 305 L N 1.730 122.642 121.223 -0.519 0.000 2.046 305 L HA 0.048 4.385 4.340 -0.005 0.000 0.208 305 L C 2.300 178.929 176.870 -0.401 0.000 1.077 305 L CA 1.604 55.817 54.840 -1.045 0.000 0.747 305 L CB -0.857 40.398 42.059 -1.339 0.000 0.896 305 L HN 0.218 nan 8.230 nan 0.000 0.432 306 V N -0.368 119.425 119.914 -0.202 0.000 2.343 306 V HA -0.331 3.785 4.120 -0.005 0.000 0.247 306 V C 2.589 178.755 176.094 0.120 0.000 1.051 306 V CA 1.994 64.291 62.300 -0.005 0.000 1.036 306 V CB -0.622 31.233 31.823 0.053 0.000 0.654 306 V HN 0.570 nan 8.190 nan 0.000 0.451 307 Q N -0.419 119.471 119.800 0.149 0.000 2.084 307 Q HA -0.197 4.140 4.340 -0.005 0.000 0.202 307 Q C 2.425 178.514 176.000 0.148 0.000 0.978 307 Q CA 1.793 57.703 55.803 0.178 0.000 0.844 307 Q CB -0.376 28.478 28.738 0.193 0.000 0.898 307 Q HN 0.691 nan 8.270 nan 0.000 0.426 308 A N 0.785 123.672 122.820 0.110 0.000 1.930 308 A HA -0.120 4.196 4.320 -0.005 0.000 0.217 308 A C 1.972 179.612 177.584 0.095 0.000 1.175 308 A CA 0.997 53.107 52.037 0.123 0.000 0.627 308 A CB -0.515 18.582 19.000 0.162 0.000 0.815 308 A HN 0.290 nan 8.150 nan 0.000 0.443 309 L N -0.172 121.099 121.223 0.079 0.000 2.478 309 L HA -0.037 4.300 4.340 -0.005 0.000 0.223 309 L C 1.945 179.038 176.870 0.371 0.000 1.140 309 L CA 1.436 56.369 54.840 0.155 0.000 0.842 309 L CB -0.212 41.888 42.059 0.069 0.000 0.953 309 L HN 0.635 nan 8.230 nan 0.000 0.452 310 T N -5.061 109.670 114.554 0.296 0.000 3.145 310 T HA 0.143 4.490 4.350 -0.005 0.000 0.281 310 T C 0.748 175.583 174.700 0.225 0.000 1.003 310 T CA -0.032 62.268 62.100 0.333 0.000 0.901 310 T CB 0.015 69.073 68.868 0.316 0.000 1.112 310 T HN 0.182 nan 8.240 nan 0.000 0.535 311 S N 0.862 116.653 115.700 0.152 0.000 2.596 311 S HA 0.609 5.076 4.470 -0.005 0.000 0.260 311 S C 1.910 176.545 174.600 0.059 0.000 1.336 311 S CA -0.187 58.073 58.200 0.100 0.000 0.993 311 S CB 0.660 63.906 63.200 0.076 0.000 0.923 311 S HN 0.484 nan 8.310 nan 0.000 0.567 312 A N 0.391 123.231 122.820 0.032 0.000 1.940 312 A HA -0.161 4.156 4.320 -0.005 0.000 0.219 312 A C 2.336 179.908 177.584 -0.022 0.000 1.176 312 A CA 1.859 53.896 52.037 0.001 0.000 0.631 312 A CB -1.228 17.762 19.000 -0.016 0.000 0.814 312 A HN 0.966 nan 8.150 nan 0.000 0.446 313 Q N -0.610 119.177 119.800 -0.021 0.000 2.084 313 Q HA -0.103 4.234 4.340 -0.005 0.000 0.202 313 Q C 2.185 178.117 176.000 -0.114 0.000 0.978 313 Q CA 1.548 57.325 55.803 -0.043 0.000 0.844 313 Q CB -0.349 28.377 28.738 -0.019 0.000 0.898 313 Q HN 0.603 nan 8.270 nan 0.000 0.426 314 A N 0.677 123.406 122.820 -0.152 0.000 1.877 314 A HA -0.248 4.069 4.320 -0.005 0.000 0.216 314 A C 1.961 179.145 177.584 -0.667 0.000 1.186 314 A CA 1.684 53.471 52.037 -0.417 0.000 0.620 314 A CB -0.650 18.198 19.000 -0.253 0.000 0.822 314 A HN 0.541 nan 8.150 nan 0.000 0.443 315 Q N -0.684 118.977 119.800 -0.232 0.000 2.170 315 Q HA -0.243 4.094 4.340 -0.005 0.000 0.203 315 Q C 2.289 178.301 176.000 0.021 0.000 0.976 315 Q CA 1.684 57.485 55.803 -0.004 0.000 0.858 315 Q CB -0.213 28.594 28.738 0.115 0.000 0.907 315 Q HN 0.781 nan 8.270 nan 0.000 0.433 316 Q N -0.055 119.727 119.800 -0.030 0.000 2.084 316 Q HA -0.137 4.199 4.340 -0.005 0.000 0.202 316 Q C 2.067 178.112 176.000 0.075 0.000 0.978 316 Q CA 1.258 57.084 55.803 0.039 0.000 0.844 316 Q CB -0.070 28.668 28.738 0.000 0.000 0.898 316 Q HN 0.446 nan 8.270 nan 0.000 0.426 317 M N -0.689 118.873 119.600 -0.063 0.000 2.099 317 M HA -0.173 4.304 4.480 -0.005 0.000 0.262 317 M C 1.796 178.153 176.300 0.094 0.000 1.067 317 M CA 1.665 56.941 55.300 -0.040 0.000 1.124 317 M CB -0.385 32.122 32.600 -0.155 0.000 1.353 317 M HN 0.272 nan 8.290 nan 0.000 0.410 318 Y N -1.137 119.257 120.300 0.156 0.000 2.207 318 Y HA -0.279 4.268 4.550 -0.005 0.000 0.287 318 Y C 2.377 178.380 175.900 0.171 0.000 1.156 318 Y CA 0.680 58.882 58.100 0.170 0.000 1.182 318 Y CB -0.422 38.171 38.460 0.223 0.000 0.979 318 Y HN 0.156 nan 8.280 nan 0.000 0.521 319 F N 1.223 121.297 119.950 0.207 0.000 2.113 319 F HA -0.143 4.381 4.527 -0.005 0.000 0.297 319 F C 2.629 178.498 175.800 0.115 0.000 1.103 319 F CA 1.414 59.497 58.000 0.138 0.000 1.248 319 F CB -0.437 38.605 39.000 0.071 0.000 0.999 319 F HN -0.200 nan 8.300 nan 0.000 0.475 320 R N 0.237 120.755 120.500 0.030 0.000 2.091 320 R HA -0.173 4.164 4.340 -0.005 0.000 0.238 320 R C 1.332 177.583 176.300 -0.081 0.000 1.136 320 R CA 2.166 58.232 56.100 -0.058 0.000 0.959 320 R CB -0.494 29.844 30.300 0.063 0.000 0.856 320 R HN 0.295 nan 8.270 nan 0.000 0.437 321 D N -1.278 119.127 120.400 0.008 0.000 2.354 321 D HA -0.010 4.627 4.640 -0.005 0.000 0.209 321 D C 1.082 177.402 176.300 0.033 0.000 1.015 321 D CA 1.037 55.058 54.000 0.035 0.000 0.867 321 D CB 0.897 41.752 40.800 0.091 0.000 0.933 321 D HN 0.363 nan 8.370 nan 0.000 0.520 322 S N -1.223 114.485 115.700 0.012 0.000 2.733 322 S HA -0.006 4.461 4.470 -0.005 0.000 0.270 322 S C 0.592 175.187 174.600 -0.008 0.000 1.062 322 S CA -0.306 57.915 58.200 0.034 0.000 1.256 322 S CB 0.874 64.138 63.200 0.106 0.000 1.187 322 S HN -0.136 nan 8.310 nan 0.000 0.666 323 Q N 0.624 120.319 119.800 -0.175 0.000 2.465 323 Q HA -0.137 4.200 4.340 -0.005 0.000 0.248 323 Q C -0.799 175.292 176.000 0.153 0.000 0.819 323 Q CA 0.890 56.528 55.803 -0.275 0.000 1.219 323 Q CB -1.933 26.756 28.738 -0.082 0.000 1.472 323 Q HN 0.731 nan 8.270 nan 0.000 0.630 324 Q N 0.712 120.649 119.800 0.228 0.000 2.289 324 Q HA 0.157 4.494 4.340 -0.005 0.000 0.273 324 Q C 0.723 176.959 176.000 0.394 0.000 1.029 324 Q CA 0.060 56.038 55.803 0.292 0.000 0.896 324 Q CB 0.510 29.415 28.738 0.279 0.000 1.182 324 Q HN 0.211 nan 8.270 nan 0.000 0.385 325 I N 5.754 126.471 120.570 0.246 0.000 2.533 325 I HA 0.104 4.271 4.170 -0.005 0.000 0.284 325 I C -1.989 174.162 176.117 0.056 0.000 1.109 325 I CA -2.394 58.958 61.300 0.087 0.000 1.412 325 I CB 0.001 37.848 38.000 -0.256 0.000 1.396 325 I HN 0.203 nan 8.210 nan 0.000 0.543 326 P HA 0.082 nan 4.420 nan 0.000 0.269 326 P C 0.296 177.639 177.300 0.071 0.000 1.209 326 P CA -0.034 63.103 63.100 0.062 0.000 0.776 326 P CB 0.821 32.505 31.700 -0.026 0.000 0.876 327 A N 3.744 126.660 122.820 0.160 0.000 1.970 327 A HA 0.007 4.324 4.320 -0.005 0.000 0.216 327 A C 0.943 178.671 177.584 0.240 0.000 1.170 327 A CA 0.730 52.913 52.037 0.244 0.000 0.645 327 A CB -0.847 18.345 19.000 0.320 0.000 0.816 327 A HN 0.488 nan 8.150 nan 0.000 0.447 328 L N 0.963 122.243 121.223 0.096 0.000 2.410 328 L HA 0.088 4.425 4.340 -0.005 0.000 0.273 328 L C 1.184 177.997 176.870 -0.095 0.000 1.144 328 L CA -0.412 54.349 54.840 -0.131 0.000 0.863 328 L CB 0.850 42.827 42.059 -0.137 0.000 1.140 328 L HN 0.360 nan 8.230 nan 0.000 0.463 329 L N 2.055 123.208 121.223 -0.117 0.000 2.083 329 L HA -0.219 4.118 4.340 -0.005 0.000 0.209 329 L C 2.614 179.435 176.870 -0.082 0.000 1.083 329 L CA 1.511 56.320 54.840 -0.051 0.000 0.752 329 L CB -0.445 41.595 42.059 -0.031 0.000 0.899 329 L HN 0.924 nan 8.230 nan 0.000 0.433 330 S N -0.694 114.942 115.700 -0.108 0.000 2.399 330 S HA -0.119 4.348 4.470 -0.005 0.000 0.231 330 S C 1.814 176.344 174.600 -0.117 0.000 1.022 330 S CA 1.192 59.333 58.200 -0.098 0.000 0.983 330 S CB -0.657 62.488 63.200 -0.091 0.000 0.803 330 S HN 0.209 nan 8.310 nan 0.000 0.480 331 V N 1.758 121.594 119.914 -0.131 0.000 2.591 331 V HA -0.061 4.056 4.120 -0.005 0.000 0.249 331 V C 2.763 178.689 176.094 -0.279 0.000 1.053 331 V CA 1.460 63.660 62.300 -0.166 0.000 1.068 331 V CB -0.943 30.805 31.823 -0.124 0.000 0.689 331 V HN 0.496 nan 8.190 nan 0.000 0.462 332 Q N 0.147 119.785 119.800 -0.271 0.000 2.170 332 Q HA -0.135 4.202 4.340 -0.005 0.000 0.203 332 Q C 2.165 177.868 176.000 -0.495 0.000 0.976 332 Q CA 1.208 56.737 55.803 -0.457 0.000 0.858 332 Q CB -0.128 28.493 28.738 -0.196 0.000 0.907 332 Q HN 0.576 nan 8.270 nan 0.000 0.433 333 R N 0.838 121.185 120.500 -0.255 0.000 2.313 333 R HA 0.043 4.380 4.340 -0.005 0.000 0.199 333 R C 0.746 176.941 176.300 -0.175 0.000 0.958 333 R CA 0.034 56.030 56.100 -0.175 0.000 1.047 333 R CB 0.221 30.471 30.300 -0.082 0.000 0.955 333 R HN 0.116 nan 8.270 nan 0.000 0.481 334 S N -0.179 115.385 115.700 -0.228 0.000 2.593 334 S HA 0.008 4.475 4.470 -0.005 0.000 0.269 334 S C 1.497 175.994 174.600 -0.171 0.000 1.334 334 S CA -0.241 57.854 58.200 -0.174 0.000 1.015 334 S CB 1.675 64.768 63.200 -0.179 0.000 0.912 334 S HN 0.227 nan 8.310 nan 0.000 0.541 335 S N 1.967 117.609 115.700 -0.096 0.000 2.368 335 S HA -0.122 4.345 4.470 -0.005 0.000 0.225 335 S C 2.051 176.623 174.600 -0.048 0.000 1.030 335 S CA 0.820 58.986 58.200 -0.057 0.000 0.999 335 S CB -1.357 61.830 63.200 -0.021 0.000 0.844 335 S HN 1.162 nan 8.310 nan 0.000 0.459 336 A N 1.423 124.220 122.820 -0.039 0.000 1.902 336 A HA 0.055 4.372 4.320 -0.005 0.000 0.217 336 A C 2.424 180.005 177.584 -0.006 0.000 1.181 336 A CA 1.759 53.835 52.037 0.064 0.000 0.623 336 A CB -1.024 18.070 19.000 0.158 0.000 0.818 336 A HN 0.467 nan 8.150 nan 0.000 0.443 337 V N -0.301 119.363 119.914 -0.417 0.000 2.346 337 V HA -0.188 3.929 4.120 -0.005 0.000 0.244 337 V C 2.588 178.412 176.094 -0.449 0.000 1.037 337 V CA 1.688 63.507 62.300 -0.801 0.000 1.029 337 V CB -0.760 30.362 31.823 -1.169 0.000 0.663 337 V HN 0.513 nan 8.190 nan 0.000 0.454 338 Q N 0.744 120.329 119.800 -0.358 0.000 2.234 338 Q HA -0.163 4.173 4.340 -0.005 0.000 0.206 338 Q C 2.410 178.480 176.000 0.115 0.000 0.980 338 Q CA 1.971 57.731 55.803 -0.072 0.000 0.869 338 Q CB -0.453 28.260 28.738 -0.042 0.000 0.912 338 Q HN 0.806 nan 8.270 nan 0.000 0.436 339 S N -0.517 115.228 115.700 0.075 0.000 2.548 339 S HA 0.047 4.514 4.470 -0.005 0.000 0.215 339 S C 0.962 175.655 174.600 0.155 0.000 0.976 339 S CA -0.021 58.246 58.200 0.110 0.000 0.908 339 S CB 0.018 63.264 63.200 0.077 0.000 0.781 339 S HN 0.239 nan 8.310 nan 0.000 0.519 340 S N 1.720 117.558 115.700 0.231 0.000 2.584 340 S HA 0.443 4.910 4.470 -0.005 0.000 0.273 340 S C -2.054 172.694 174.600 0.247 0.000 1.311 340 S CA -1.110 57.256 58.200 0.277 0.000 1.034 340 S CB 1.019 64.525 63.200 0.509 0.000 0.939 340 S HN 0.005 nan 8.310 nan 0.000 0.513 341 P HA -0.006 nan 4.420 nan 0.000 0.217 341 P C 1.392 178.784 177.300 0.153 0.000 1.151 341 P CA 1.100 64.265 63.100 0.109 0.000 0.828 341 P CB -0.172 31.529 31.700 0.001 0.000 0.788 342 T N -0.848 113.833 114.554 0.211 0.000 2.746 342 T HA -0.158 4.189 4.350 -0.005 0.000 0.267 342 T C 1.441 176.339 174.700 0.330 0.000 1.039 342 T CA 1.071 63.318 62.100 0.245 0.000 1.142 342 T CB -0.960 68.088 68.868 0.300 0.000 0.866 342 T HN 0.017 nan 8.240 nan 0.000 0.444 343 F N 2.055 122.141 119.950 0.226 0.000 2.186 343 F HA 0.074 4.597 4.527 -0.006 0.000 0.299 343 F C 2.257 178.200 175.800 0.239 0.000 1.090 343 F CA 1.045 59.172 58.000 0.212 0.000 1.307 343 F CB -0.221 38.845 39.000 0.110 0.000 1.019 343 F HN -0.036 nan 8.300 nan 0.000 0.489 344 K N 0.259 120.757 120.400 0.162 0.000 2.063 344 K HA -0.186 4.131 4.320 -0.005 0.000 0.208 344 K C 2.213 178.816 176.600 0.005 0.000 1.048 344 K CA 1.389 57.702 56.287 0.042 0.000 0.928 344 K CB -0.428 32.132 32.500 0.100 0.000 0.713 344 K HN 0.292 nan 8.250 nan 0.000 0.442 345 A N 0.628 123.492 122.820 0.073 0.000 1.898 345 A HA -0.141 4.176 4.320 -0.005 0.000 0.216 345 A C 1.987 179.620 177.584 0.082 0.000 1.181 345 A CA 1.259 53.342 52.037 0.077 0.000 0.620 345 A CB -0.783 18.273 19.000 0.093 0.000 0.819 345 A HN 0.534 nan 8.150 nan 0.000 0.442 346 F N 1.397 121.317 119.950 -0.049 0.000 2.095 346 F HA -0.214 4.309 4.527 -0.006 0.000 0.298 346 F C 2.300 177.997 175.800 -0.172 0.000 1.104 346 F CA 2.399 60.364 58.000 -0.059 0.000 1.232 346 F CB -0.355 38.627 39.000 -0.031 0.000 0.987 346 F HN 0.125 nan 8.300 nan 0.000 0.475 347 V N -1.790 117.929 119.914 -0.325 0.000 2.626 347 V HA -0.186 3.930 4.120 -0.005 0.000 0.252 347 V C 1.834 177.759 176.094 -0.281 0.000 1.067 347 V CA 2.079 64.127 62.300 -0.419 0.000 1.081 347 V CB -1.011 30.530 31.823 -0.469 0.000 0.686 347 V HN 0.476 nan 8.190 nan 0.000 0.468 348 E N 0.098 120.192 120.200 -0.175 0.000 2.216 348 E HA -0.099 4.247 4.350 -0.005 0.000 0.192 348 E C 2.244 178.807 176.600 -0.062 0.000 0.988 348 E CA 1.129 57.472 56.400 -0.094 0.000 0.834 348 E CB -0.023 29.663 29.700 -0.025 0.000 0.772 348 E HN 0.737 nan 8.360 nan 0.000 0.479 349 Q N -0.110 119.641 119.800 -0.083 0.000 2.378 349 Q HA 0.030 4.367 4.340 -0.005 0.000 0.216 349 Q C 1.969 177.890 176.000 -0.132 0.000 0.892 349 Q CA -0.103 55.710 55.803 0.015 0.000 0.931 349 Q CB 0.257 29.037 28.738 0.071 0.000 1.086 349 Q HN 0.138 nan 8.270 nan 0.000 0.528 350 L N 1.461 122.462 121.223 -0.370 0.000 2.051 350 L HA -0.210 4.127 4.340 -0.005 0.000 0.214 350 L C 2.228 178.916 176.870 -0.303 0.000 1.076 350 L CA 1.762 56.341 54.840 -0.435 0.000 0.758 350 L CB -0.292 41.398 42.059 -0.615 0.000 0.890 350 L HN 0.060 nan 8.230 nan 0.000 0.433 351 R N -1.364 118.893 120.500 -0.405 0.000 2.189 351 R HA -0.134 4.202 4.340 -0.005 0.000 0.223 351 R C 1.799 177.793 176.300 -0.510 0.000 1.092 351 R CA 1.408 57.211 56.100 -0.495 0.000 0.989 351 R CB -0.386 29.500 30.300 -0.690 0.000 0.876 351 R HN 0.562 nan 8.270 nan 0.000 0.457 352 Y N -0.988 119.234 120.300 -0.130 0.000 2.478 352 Y HA 0.361 4.907 4.550 -0.005 0.000 0.261 352 Y C 1.006 176.867 175.900 -0.065 0.000 1.127 352 Y CA -0.069 57.971 58.100 -0.100 0.000 1.288 352 Y CB 0.150 38.539 38.460 -0.117 0.000 1.084 352 Y HN -0.095 nan 8.280 nan 0.000 0.530 353 A N 1.125 123.975 122.820 0.051 0.000 2.477 353 A HA 0.419 4.736 4.320 -0.005 0.000 0.246 353 A C -0.298 177.349 177.584 0.104 0.000 1.078 353 A CA -0.192 51.891 52.037 0.076 0.000 0.770 353 A CB 0.074 19.105 19.000 0.052 0.000 1.011 353 A HN 0.042 nan 8.150 nan 0.000 0.494 354 V N 5.778 125.797 119.914 0.175 0.000 2.370 354 V HA 0.338 4.454 4.120 -0.005 0.000 0.283 354 V C -2.036 174.250 176.094 0.319 0.000 1.023 354 V CA -1.573 60.861 62.300 0.222 0.000 0.857 354 V CB 1.429 33.414 31.823 0.269 0.000 0.985 354 V HN 0.866 nan 8.190 nan 0.000 0.443 355 P HA 0.108 nan 4.420 nan 0.000 0.268 355 P C -0.192 177.271 177.300 0.271 0.000 1.204 355 P CA -0.142 63.102 63.100 0.241 0.000 0.768 355 P CB 0.666 32.436 31.700 0.116 0.000 0.842 356 M N 4.810 124.562 119.600 0.253 0.000 2.249 356 M HA 0.116 4.593 4.480 -0.005 0.000 0.340 356 M C -1.925 174.395 176.300 0.034 0.000 1.166 356 M CA -1.055 54.169 55.300 -0.127 0.000 1.115 356 M CB -0.373 32.001 32.600 -0.378 0.000 1.606 356 M HN 0.194 nan 8.290 nan 0.000 0.448 357 P HA 0.050 nan 4.420 nan 0.000 0.271 357 P C -0.390 176.890 177.300 -0.032 0.000 1.218 357 P CA -0.024 63.100 63.100 0.041 0.000 0.780 357 P CB 0.424 32.227 31.700 0.172 0.000 0.901 358 N N 2.361 121.057 118.700 -0.007 0.000 2.187 358 N HA 0.038 4.774 4.740 -0.005 0.000 0.212 358 N C 0.317 175.760 175.510 -0.113 0.000 1.152 358 N CA -0.158 52.852 53.050 -0.067 0.000 0.872 358 N CB -0.587 37.913 38.487 0.021 0.000 1.025 358 N HN 0.365 nan 8.380 nan 0.000 0.514 359 I N -2.303 118.197 120.570 -0.116 0.000 2.779 359 I HA 0.302 4.469 4.170 -0.005 0.000 0.285 359 I C -1.535 174.485 176.117 -0.162 0.000 1.134 359 I CA -1.684 59.518 61.300 -0.164 0.000 1.398 359 I CB 0.434 38.285 38.000 -0.248 0.000 1.404 359 I HN -0.315 nan 8.210 nan 0.000 0.587 360 P HA -0.198 nan 4.420 nan 0.000 0.216 360 P C 1.186 178.428 177.300 -0.096 0.000 1.150 360 P CA 1.572 64.597 63.100 -0.125 0.000 0.843 360 P CB 0.033 31.668 31.700 -0.109 0.000 0.787 361 Q N -1.974 117.750 119.800 -0.127 0.000 2.368 361 Q HA -0.142 4.195 4.340 -0.005 0.000 0.210 361 Q C 2.003 178.035 176.000 0.055 0.000 0.982 361 Q CA 1.109 56.873 55.803 -0.064 0.000 0.884 361 Q CB -0.799 27.824 28.738 -0.191 0.000 0.933 361 Q HN 0.192 nan 8.270 nan 0.000 0.460 362 M N 0.045 119.648 119.600 0.004 0.000 2.279 362 M HA -0.149 4.328 4.480 -0.005 0.000 0.264 362 M C 1.283 177.406 176.300 -0.295 0.000 1.062 362 M CA 1.531 56.749 55.300 -0.136 0.000 1.099 362 M CB 0.074 32.546 32.600 -0.214 0.000 1.394 362 M HN 0.036 nan 8.290 nan 0.000 0.426 363 Q N -0.445 119.319 119.800 -0.061 0.000 2.224 363 Q HA 0.059 4.396 4.340 -0.005 0.000 0.203 363 Q C 2.156 178.210 176.000 0.090 0.000 0.970 363 Q CA 1.573 57.437 55.803 0.103 0.000 0.865 363 Q CB -0.886 27.915 28.738 0.105 0.000 0.922 363 Q HN 0.653 nan 8.270 nan 0.000 0.445 364 A N 0.259 123.100 122.820 0.034 0.000 2.015 364 A HA -0.071 4.246 4.320 -0.005 0.000 0.219 364 A C 2.377 179.991 177.584 0.050 0.000 1.163 364 A CA 1.083 53.153 52.037 0.054 0.000 0.646 364 A CB -0.345 18.681 19.000 0.043 0.000 0.806 364 A HN 0.195 nan 8.150 nan 0.000 0.448 365 V N -1.955 117.923 119.914 -0.059 0.000 2.323 365 V HA -0.267 3.850 4.120 -0.005 0.000 0.244 365 V C 2.247 178.406 176.094 0.109 0.000 1.041 365 V CA 1.624 63.855 62.300 -0.116 0.000 1.025 365 V CB -1.117 30.434 31.823 -0.453 0.000 0.656 365 V HN 0.820 nan 8.190 nan 0.000 0.451 366 W N -0.043 121.320 121.300 0.105 0.000 2.363 366 W HA -0.172 4.485 4.660 -0.005 0.000 0.296 366 W C 2.600 179.183 176.519 0.107 0.000 1.212 366 W CA 0.663 58.070 57.345 0.103 0.000 1.260 366 W CB -0.257 29.231 29.460 0.047 0.000 1.131 366 W HN 0.216 nan 8.180 nan 0.000 0.530 367 Q N -0.303 119.691 119.800 0.324 0.000 2.369 367 Q HA -0.030 4.307 4.340 -0.005 0.000 0.206 367 Q C 2.096 178.206 176.000 0.183 0.000 0.963 367 Q CA 1.132 57.063 55.803 0.213 0.000 0.894 367 Q CB -0.101 28.734 28.738 0.161 0.000 0.965 367 Q HN 0.273 nan 8.270 nan 0.000 0.475 368 A N 0.581 123.544 122.820 0.238 0.000 2.303 368 A HA 0.063 4.379 4.320 -0.005 0.000 0.217 368 A C 1.820 179.527 177.584 0.205 0.000 1.205 368 A CA -0.199 51.989 52.037 0.252 0.000 0.875 368 A CB -0.271 18.924 19.000 0.325 0.000 0.910 368 A HN 0.445 nan 8.150 nan 0.000 0.501 369 M N 0.051 119.768 119.600 0.196 0.000 2.632 369 M HA -0.045 4.431 4.480 -0.005 0.000 0.256 369 M C 1.602 177.791 176.300 -0.186 0.000 1.080 369 M CA 1.678 56.900 55.300 -0.129 0.000 1.084 369 M CB -0.784 31.919 32.600 0.173 0.000 1.439 369 M HN 0.317 nan 8.290 nan 0.000 0.509 370 S N 1.204 116.866 115.700 -0.063 0.000 2.440 370 S HA -0.151 4.315 4.470 -0.005 0.000 0.238 370 S C 1.808 176.333 174.600 -0.125 0.000 1.010 370 S CA 1.147 59.312 58.200 -0.058 0.000 0.972 370 S CB -1.067 62.128 63.200 -0.009 0.000 0.774 370 S HN 0.743 nan 8.310 nan 0.000 0.501 371 I N 0.904 121.347 120.570 -0.212 0.000 2.614 371 I HA -0.065 4.101 4.170 -0.005 0.000 0.258 371 I C 1.894 177.831 176.117 -0.300 0.000 1.189 371 I CA 0.833 61.993 61.300 -0.234 0.000 1.462 371 I CB -0.106 37.746 38.000 -0.247 0.000 1.092 371 I HN 0.321 nan 8.210 nan 0.000 0.442 372 L N 0.259 121.253 121.223 -0.381 0.000 2.131 372 L HA -0.242 4.095 4.340 -0.005 0.000 0.210 372 L C 2.538 179.316 176.870 -0.152 0.000 1.092 372 L CA 1.140 55.790 54.840 -0.315 0.000 0.759 372 L CB -0.647 41.263 42.059 -0.248 0.000 0.903 372 L HN 0.323 nan 8.230 nan 0.000 0.435 373 Q N 0.520 120.255 119.800 -0.109 0.000 2.084 373 Q HA -0.180 4.156 4.340 -0.005 0.000 0.202 373 Q C 1.990 177.958 176.000 -0.053 0.000 0.978 373 Q CA 1.626 57.396 55.803 -0.055 0.000 0.844 373 Q CB -0.063 28.652 28.738 -0.039 0.000 0.898 373 Q HN 0.425 nan 8.270 nan 0.000 0.426 374 N N -0.159 118.496 118.700 -0.074 0.000 2.166 374 N HA -0.128 4.608 4.740 -0.005 0.000 0.186 374 N C 1.775 177.251 175.510 -0.058 0.000 1.019 374 N CA 1.514 54.529 53.050 -0.059 0.000 0.856 374 N CB -0.140 38.307 38.487 -0.067 0.000 0.993 374 N HN 0.372 nan 8.380 nan 0.000 0.426 375 I N 1.274 121.789 120.570 -0.091 0.000 2.202 375 I HA -0.185 3.982 4.170 -0.005 0.000 0.242 375 I C 2.086 178.192 176.117 -0.019 0.000 1.091 375 I CA 0.918 62.174 61.300 -0.073 0.000 1.368 375 I CB -0.213 37.703 38.000 -0.140 0.000 1.058 375 I HN 0.004 nan 8.210 nan 0.000 0.410 376 I N 0.912 121.477 120.570 -0.008 0.000 2.454 376 I HA -0.227 3.940 4.170 -0.005 0.000 0.254 376 I C 2.489 178.627 176.117 0.035 0.000 1.156 376 I CA 1.078 62.399 61.300 0.035 0.000 1.433 376 I CB -0.373 37.654 38.000 0.046 0.000 1.082 376 I HN 0.181 nan 8.210 nan 0.000 0.432 377 A N 0.198 123.026 122.820 0.013 0.000 2.178 377 A HA 0.305 4.622 4.320 -0.005 0.000 0.211 377 A C 1.901 179.493 177.584 0.014 0.000 1.157 377 A CA 0.781 52.828 52.037 0.016 0.000 0.780 377 A CB -0.390 18.613 19.000 0.005 0.000 0.828 377 A HN 0.525 nan 8.150 nan 0.000 0.476 378 G N -0.344 108.462 108.800 0.009 0.000 2.143 378 G HA2 -0.294 3.663 3.960 -0.005 0.000 0.249 378 G HA3 -0.294 3.663 3.960 -0.005 0.000 0.249 378 G C 0.846 175.746 174.900 -0.000 0.000 0.981 378 G CA 0.780 45.884 45.100 0.007 0.000 0.665 378 G HN 0.541 nan 8.290 nan 0.000 0.528 379 K N -0.648 119.748 120.400 -0.007 0.000 2.228 379 K HA 0.317 4.634 4.320 -0.005 0.000 0.202 379 K C 1.168 177.760 176.600 -0.013 0.000 1.051 379 K CA 1.406 57.688 56.287 -0.009 0.000 0.960 379 K CB 0.355 32.848 32.500 -0.013 0.000 0.743 379 K HN 0.959 nan 8.250 nan 0.000 0.458 380 V N -1.547 118.355 119.914 -0.020 0.000 2.925 380 V HA 0.395 4.512 4.120 -0.005 0.000 0.311 380 V C -0.192 175.890 176.094 -0.019 0.000 1.104 380 V CA -1.306 60.982 62.300 -0.021 0.000 0.954 380 V CB 1.839 33.641 31.823 -0.034 0.000 1.022 380 V HN 0.141 nan 8.190 nan 0.000 0.427 381 S N 2.307 118.000 115.700 -0.010 0.000 2.593 381 S HA 0.438 4.905 4.470 -0.005 0.000 0.269 381 S C -1.741 172.859 174.600 0.000 0.000 1.334 381 S CA -0.415 57.784 58.200 -0.001 0.000 1.015 381 S CB 0.869 64.071 63.200 0.004 0.000 0.912 381 S HN 0.710 nan 8.310 nan 0.000 0.541 382 P HA -0.045 nan 4.420 nan 0.000 0.217 382 P C 1.045 178.398 177.300 0.089 0.000 1.150 382 P CA 1.144 64.283 63.100 0.066 0.000 0.832 382 P CB 0.033 31.790 31.700 0.094 0.000 0.787 383 E N -0.775 119.461 120.200 0.060 0.000 2.047 383 E HA -0.212 4.135 4.350 -0.005 0.000 0.191 383 E C 2.158 178.786 176.600 0.046 0.000 0.987 383 E CA 1.122 57.557 56.400 0.058 0.000 0.799 383 E CB -0.824 28.895 29.700 0.032 0.000 0.752 383 E HN 0.123 nan 8.360 nan 0.000 0.449 384 Q N 0.127 119.942 119.800 0.024 0.000 2.079 384 Q HA -0.016 4.321 4.340 -0.005 0.000 0.200 384 Q C 2.108 178.112 176.000 0.007 0.000 0.974 384 Q CA 1.870 57.681 55.803 0.015 0.000 0.840 384 Q CB -0.791 27.951 28.738 0.005 0.000 0.898 384 Q HN 0.308 nan 8.270 nan 0.000 0.430 385 G N -0.069 108.719 108.800 -0.021 0.000 2.418 385 G HA2 -0.218 3.739 3.960 -0.005 0.000 0.217 385 G HA3 -0.218 3.739 3.960 -0.005 0.000 0.217 385 G C 1.467 176.333 174.900 -0.055 0.000 1.158 385 G CA 1.043 46.098 45.100 -0.074 0.000 0.771 385 G HN 0.515 nan 8.290 nan 0.000 0.545 386 A N 0.742 123.560 122.820 -0.005 0.000 1.877 386 A HA -0.023 4.293 4.320 -0.005 0.000 0.216 386 A C 2.215 179.885 177.584 0.144 0.000 1.186 386 A CA 2.150 54.273 52.037 0.142 0.000 0.620 386 A CB -0.463 18.732 19.000 0.324 0.000 0.822 386 A HN 0.403 nan 8.150 nan 0.000 0.443 387 K N -0.477 119.975 120.400 0.086 0.000 2.032 387 K HA -0.211 4.106 4.320 -0.005 0.000 0.209 387 K C 1.337 177.974 176.600 0.061 0.000 1.048 387 K CA 1.821 58.142 56.287 0.057 0.000 0.927 387 K CB -0.257 32.266 32.500 0.038 0.000 0.712 387 K HN 0.427 nan 8.250 nan 0.000 0.441 388 D N 0.081 120.520 120.400 0.066 0.000 2.178 388 D HA -0.151 4.485 4.640 -0.005 0.000 0.202 388 D C 1.747 178.130 176.300 0.139 0.000 0.974 388 D CA 0.663 54.705 54.000 0.071 0.000 0.841 388 D CB -0.207 40.619 40.800 0.043 0.000 0.953 388 D HN 0.177 nan 8.370 nan 0.000 0.478 389 F N 2.171 122.092 119.950 -0.048 0.000 2.069 389 F HA -0.203 4.321 4.527 -0.005 0.000 0.298 389 F C 2.194 177.979 175.800 -0.024 0.000 1.113 389 F CA 0.843 58.813 58.000 -0.049 0.000 1.214 389 F CB -0.748 38.196 39.000 -0.092 0.000 0.978 389 F HN -0.227 nan 8.300 nan 0.000 0.474 390 V N 0.669 120.561 119.914 -0.037 0.000 2.358 390 V HA -0.298 3.818 4.120 -0.005 0.000 0.246 390 V C 2.421 178.478 176.094 -0.062 0.000 1.047 390 V CA 2.074 64.274 62.300 -0.167 0.000 1.035 390 V CB -0.838 30.911 31.823 -0.123 0.000 0.658 390 V HN 0.376 nan 8.190 nan 0.000 0.452 391 Q N 0.004 119.805 119.800 0.001 0.000 2.084 391 Q HA -0.215 4.122 4.340 -0.005 0.000 0.202 391 Q C 2.196 178.211 176.000 0.024 0.000 0.978 391 Q CA 1.634 57.445 55.803 0.013 0.000 0.844 391 Q CB -0.299 28.453 28.738 0.024 0.000 0.898 391 Q HN 0.630 nan 8.270 nan 0.000 0.426 392 N N 0.730 119.462 118.700 0.052 0.000 2.188 392 N HA -0.094 4.643 4.740 -0.005 0.000 0.184 392 N C 1.771 177.311 175.510 0.051 0.000 1.018 392 N CA 0.964 54.055 53.050 0.068 0.000 0.858 392 N CB -0.167 38.391 38.487 0.118 0.000 0.989 392 N HN 0.262 nan 8.380 nan 0.000 0.426 393 I N 1.307 121.884 120.570 0.013 0.000 2.226 393 I HA -0.251 3.916 4.170 -0.005 0.000 0.245 393 I C 1.925 178.045 176.117 0.005 0.000 1.100 393 I CA 1.067 62.355 61.300 -0.020 0.000 1.374 393 I CB -0.232 37.677 38.000 -0.151 0.000 1.057 393 I HN 0.129 nan 8.210 nan 0.000 0.413 394 Q N 0.643 120.442 119.800 -0.002 0.000 2.364 394 Q HA -0.172 4.164 4.340 -0.005 0.000 0.207 394 Q C 1.906 177.914 176.000 0.013 0.000 0.970 394 Q CA 0.884 56.693 55.803 0.010 0.000 0.888 394 Q CB -0.051 28.690 28.738 0.004 0.000 0.951 394 Q HN 0.479 nan 8.270 nan 0.000 0.469 395 K N 0.134 120.545 120.400 0.018 0.000 2.283 395 K HA -0.006 4.310 4.320 -0.005 0.000 0.202 395 K C 0.984 177.594 176.600 0.017 0.000 1.048 395 K CA 0.499 56.797 56.287 0.019 0.000 0.948 395 K CB -0.075 32.441 32.500 0.026 0.000 0.742 395 K HN 0.294 nan 8.250 nan 0.000 0.458 396 G N 1.492 110.304 108.800 0.020 0.000 2.698 396 G HA2 -0.281 3.675 3.960 -0.005 0.000 0.233 396 G HA3 -0.281 3.675 3.960 -0.005 0.000 0.233 396 G C -0.533 174.380 174.900 0.021 0.000 1.352 396 G CA -0.597 44.513 45.100 0.016 0.000 0.879 396 G HN 0.171 nan 8.290 nan 0.000 0.567 397 I N 0.454 121.033 120.570 0.015 0.000 2.436 397 I HA 0.345 4.512 4.170 -0.005 0.000 0.289 397 I C 0.875 177.000 176.117 0.014 0.000 1.010 397 I CA -0.655 60.658 61.300 0.022 0.000 1.098 397 I CB 1.873 39.890 38.000 0.027 0.000 1.266 397 I HN 0.769 nan 8.210 nan 0.000 0.434 398 M N 5.791 125.402 119.600 0.017 0.000 2.290 398 M HA 0.171 4.648 4.480 -0.005 0.000 0.356 398 M C 0.620 176.926 176.300 0.010 0.000 1.448 398 M CA 0.252 55.559 55.300 0.012 0.000 0.993 398 M CB 0.562 33.171 32.600 0.015 0.000 1.934 398 M HN 0.800 nan 8.290 nan 0.000 0.461 399 A N 0.000 122.822 122.820 0.004 0.000 2.254 399 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 399 A CA 0.000 52.038 52.037 0.001 0.000 0.836 399 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 399 A HN 0.000 nan 8.150 nan 0.000 0.486