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 2ov5_1_C DATA FIRST_RESID 30 DATA SEQUENCE AEPFAKLEQD FGGSIGVYAM DTGSGATVXS YRAEERFPLc SSFKGFLAAA DATA SEQUENCE VLARSQQQAG LLDTPIRYGK NALVPWSPIS EKYLTTGMTV AELSAAAVQY DATA SEQUENCE SDNAAANLLL KELGGPAGLT AFMRSIGDTT FRLDRWELEL NSAIPGDARD DATA SEQUENCE TSSPRAVTES LQKLTLGSAL AAPQRQQFVD WLKGNTTGNH RIRAAVPADW DATA SEQUENCE AVGDKTGTcG VYGTANDYAV VWPXTGRAPI VLAVYTRAPN KDDKHSEAVI DATA SEQUENCE AAAARLALEG LGV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 30 A C 0.000 177.622 177.584 0.063 0.000 1.274 30 A CA 0.000 52.105 52.037 0.113 0.000 0.836 30 A CB 0.000 19.068 19.000 0.113 0.000 0.831 31 E N 0.929 121.134 120.200 0.008 0.000 2.481 31 E HA 0.023 4.373 4.350 0.000 0.000 0.195 31 E C -1.228 175.318 176.600 -0.089 0.000 1.047 31 E CA 0.339 56.732 56.400 -0.012 0.000 0.867 31 E CB -0.252 29.450 29.700 0.003 0.000 0.858 31 E HN 0.539 nan 8.360 nan 0.000 0.513 32 P HA -0.135 nan 4.420 nan 0.000 0.216 32 P C 0.646 177.743 177.300 -0.340 0.000 1.153 32 P CA 1.086 64.002 63.100 -0.306 0.000 0.844 32 P CB 0.058 31.469 31.700 -0.482 0.000 0.787 33 F N -0.071 119.694 119.950 -0.308 0.000 2.146 33 F HA -0.127 4.400 4.527 0.000 0.000 0.298 33 F C 2.491 178.069 175.800 -0.370 0.000 1.096 33 F CA 0.905 58.604 58.000 -0.501 0.000 1.275 33 F CB -1.152 37.124 39.000 -1.206 0.000 1.008 33 F HN -0.140 nan 8.300 nan 0.000 0.480 34 A N 0.353 123.104 122.820 -0.116 0.000 1.884 34 A HA -0.329 3.991 4.320 0.000 0.000 0.219 34 A C 2.176 179.820 177.584 0.100 0.000 1.197 34 A CA 2.448 54.543 52.037 0.097 0.000 0.637 34 A CB -0.873 18.194 19.000 0.113 0.000 0.827 34 A HN 0.395 nan 8.150 nan 0.000 0.450 35 K N -0.983 119.440 120.400 0.038 0.000 2.116 35 K HA -0.052 4.268 4.320 0.000 0.000 0.203 35 K C 1.931 178.567 176.600 0.060 0.000 1.052 35 K CA 1.137 57.450 56.287 0.042 0.000 0.952 35 K CB -0.270 32.234 32.500 0.006 0.000 0.729 35 K HN 0.302 nan 8.250 nan 0.000 0.446 36 L N 2.490 123.734 121.223 0.035 0.000 2.043 36 L HA -0.223 4.117 4.340 0.000 0.000 0.212 36 L C 1.949 178.918 176.870 0.163 0.000 1.075 36 L CA 2.208 57.087 54.840 0.064 0.000 0.752 36 L CB -0.532 41.541 42.059 0.023 0.000 0.891 36 L HN 0.402 nan 8.230 nan 0.000 0.432 37 E N -1.923 118.406 120.200 0.216 0.000 2.285 37 E HA -0.196 4.155 4.350 0.000 0.000 0.194 37 E C 1.969 178.743 176.600 0.289 0.000 0.997 37 E CA 0.706 57.310 56.400 0.340 0.000 0.845 37 E CB -0.448 29.483 29.700 0.384 0.000 0.782 37 E HN 0.670 nan 8.360 nan 0.000 0.491 38 Q N 0.650 120.564 119.800 0.189 0.000 2.172 38 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 38 Q C 1.468 177.528 176.000 0.100 0.000 0.964 38 Q CA 1.317 57.195 55.803 0.126 0.000 0.855 38 Q CB 0.148 28.944 28.738 0.096 0.000 0.918 38 Q HN 0.386 nan 8.270 nan 0.000 0.444 39 D N 0.141 120.612 120.400 0.119 0.000 2.123 39 D HA -0.135 4.505 4.640 0.000 0.000 0.200 39 D C 1.614 177.995 176.300 0.134 0.000 0.976 39 D CA 0.759 54.819 54.000 0.099 0.000 0.831 39 D CB -0.174 40.681 40.800 0.090 0.000 0.974 39 D HN 0.141 nan 8.370 nan 0.000 0.469 40 F N 1.192 121.172 119.950 0.051 0.000 2.075 40 F HA 0.044 4.571 4.527 0.000 0.000 0.297 40 F C 1.414 177.250 175.800 0.061 0.000 1.113 40 F CA 2.025 60.059 58.000 0.057 0.000 1.218 40 F CB -0.149 38.900 39.000 0.081 0.000 0.984 40 F HN 0.122 nan 8.300 nan 0.000 0.472 41 G N -0.135 108.528 108.800 -0.228 0.000 2.309 41 G HA2 0.298 4.258 3.960 0.000 0.000 0.183 41 G HA3 0.298 4.258 3.960 0.000 0.000 0.183 41 G C 0.102 174.775 174.900 -0.378 0.000 1.063 41 G CA -0.069 44.834 45.100 -0.328 0.000 0.768 41 G HN 1.186 nan 8.290 nan 0.000 0.490 42 G N -1.215 107.590 108.800 0.007 0.000 2.529 42 G HA2 0.780 4.740 3.960 0.000 0.000 0.238 42 G HA3 0.780 4.740 3.960 0.000 0.000 0.238 42 G C -0.740 174.408 174.900 0.413 0.000 1.207 42 G CA 0.576 45.824 45.100 0.248 0.000 0.928 42 G HN 1.170 nan 8.290 nan 0.000 0.495 43 S N -0.412 115.578 115.700 0.483 0.000 2.513 43 S HA 0.741 5.211 4.470 0.000 0.000 0.299 43 S C -0.706 174.193 174.600 0.498 0.000 1.087 43 S CA -0.375 58.092 58.200 0.446 0.000 1.012 43 S CB 1.519 64.927 63.200 0.347 0.000 1.044 43 S HN 0.526 nan 8.310 nan 0.000 0.485 44 I N 1.696 122.530 120.570 0.441 0.000 2.433 44 I HA 0.562 4.732 4.170 0.000 0.000 0.292 44 I C 0.367 176.596 176.117 0.186 0.000 1.001 44 I CA -0.660 60.795 61.300 0.258 0.000 1.119 44 I CB 1.951 40.105 38.000 0.257 0.000 1.289 44 I HN 0.759 nan 8.210 nan 0.000 0.438 45 G N 5.929 114.560 108.800 -0.281 0.000 2.588 45 G HA2 0.610 4.570 3.960 0.000 0.000 0.312 45 G HA3 0.610 4.570 3.960 0.000 0.000 0.312 45 G C -0.898 173.872 174.900 -0.216 0.000 1.257 45 G CA -0.271 44.618 45.100 -0.352 0.000 0.994 45 G HN 0.329 nan 8.290 nan 0.000 0.498 46 V N 2.217 122.064 119.914 -0.111 0.000 2.769 46 V HA 0.646 4.766 4.120 0.000 0.000 0.312 46 V C -1.193 174.917 176.094 0.026 0.000 1.061 46 V CA -1.004 61.243 62.300 -0.089 0.000 0.931 46 V CB 1.928 33.581 31.823 -0.284 0.000 1.010 46 V HN 0.681 nan 8.190 nan 0.000 0.433 47 Y N 2.485 122.756 120.300 -0.047 0.000 2.323 47 Y HA 0.721 5.271 4.550 0.000 0.000 0.322 47 Y C -0.246 175.660 175.900 0.010 0.000 1.133 47 Y CA -0.355 57.733 58.100 -0.020 0.000 1.093 47 Y CB 1.319 39.768 38.460 -0.018 0.000 1.203 47 Y HN 0.897 nan 8.280 nan 0.000 0.427 48 A N 6.399 128.897 122.820 -0.536 0.000 2.288 48 A HA 0.924 5.244 4.320 0.000 0.000 0.328 48 A C -1.124 176.164 177.584 -0.494 0.000 1.123 48 A CA -0.863 50.972 52.037 -0.336 0.000 0.861 48 A CB 1.566 20.469 19.000 -0.163 0.000 1.272 48 A HN 0.832 nan 8.150 nan 0.000 0.490 49 M N 1.987 121.452 119.600 -0.226 0.000 2.265 49 M HA 0.220 4.700 4.480 0.000 0.000 0.251 49 M C -2.255 173.992 176.300 -0.088 0.000 1.005 49 M CA -0.402 54.807 55.300 -0.150 0.000 0.998 49 M CB 1.531 34.110 32.600 -0.035 0.000 2.070 49 M HN 0.730 nan 8.290 nan 0.000 0.476 50 D N 4.184 124.538 120.400 -0.076 0.000 2.393 50 D HA 0.129 4.769 4.640 0.000 0.000 0.232 50 D C 1.172 177.445 176.300 -0.045 0.000 1.192 50 D CA 0.302 54.265 54.000 -0.063 0.000 0.882 50 D CB 1.491 42.259 40.800 -0.052 0.000 1.038 50 D HN 0.804 nan 8.370 nan 0.000 0.499 51 T N 0.473 114.998 114.554 -0.049 0.000 3.118 51 T HA -0.031 4.319 4.350 0.000 0.000 0.269 51 T C 1.307 175.996 174.700 -0.018 0.000 1.166 51 T CA 0.848 62.932 62.100 -0.027 0.000 1.073 51 T CB 0.188 69.040 68.868 -0.027 0.000 0.884 51 T HN 0.353 nan 8.240 nan 0.000 0.550 52 G N 1.584 110.369 108.800 -0.026 0.000 2.687 52 G HA2 0.092 4.053 3.960 0.000 0.000 0.222 52 G HA3 0.092 4.053 3.960 0.000 0.000 0.222 52 G C 1.656 176.547 174.900 -0.015 0.000 1.445 52 G CA 0.373 45.462 45.100 -0.019 0.000 0.836 52 G HN 0.579 nan 8.290 nan 0.000 0.598 53 S N 0.370 116.059 115.700 -0.019 0.000 2.537 53 S HA 0.219 4.689 4.470 0.000 0.000 0.240 53 S C 2.163 176.757 174.600 -0.011 0.000 0.981 53 S CA 1.261 59.452 58.200 -0.014 0.000 0.948 53 S CB -0.466 62.724 63.200 -0.017 0.000 0.759 53 S HN 1.818 nan 8.310 nan 0.000 0.531 54 G N 1.230 110.023 108.800 -0.012 0.000 2.302 54 G HA2 -0.280 3.680 3.960 0.000 0.000 0.263 54 G HA3 -0.280 3.680 3.960 0.000 0.000 0.263 54 G C 0.402 175.296 174.900 -0.010 0.000 0.995 54 G CA 0.274 45.371 45.100 -0.005 0.000 0.622 54 G HN 1.576 nan 8.290 nan 0.000 0.538 55 A N 0.784 123.594 122.820 -0.017 0.000 2.546 55 A HA 0.551 4.871 4.320 0.000 0.000 0.243 55 A C 0.932 178.483 177.584 -0.054 0.000 1.063 55 A CA 1.736 53.759 52.037 -0.023 0.000 0.757 55 A CB 0.004 18.993 19.000 -0.018 0.000 0.991 55 A HN 1.909 nan 8.150 nan 0.000 0.503 56 T N -0.306 114.208 114.554 -0.067 0.000 2.924 56 T HA 0.730 5.080 4.350 0.000 0.000 0.291 56 T C -0.204 174.410 174.700 -0.143 0.000 1.045 56 T CA -0.694 61.304 62.100 -0.170 0.000 1.015 56 T CB 1.353 70.090 68.868 -0.219 0.000 1.103 56 T HN 0.606 nan 8.240 nan 0.000 0.496 60 Y N 2.458 122.666 120.300 -0.153 0.000 2.298 60 Y HA 0.458 5.008 4.550 0.000 0.000 0.322 60 Y C 0.299 176.153 175.900 -0.076 0.000 1.138 60 Y CA -0.594 57.389 58.100 -0.194 0.000 1.127 60 Y CB 0.757 38.862 38.460 -0.593 0.000 1.178 60 Y HN 0.830 nan 8.280 nan 0.000 0.428 61 R N 2.732 123.005 120.500 -0.379 0.000 3.741 61 R HA -0.277 4.063 4.340 0.000 0.000 0.292 61 R C 1.055 177.356 176.300 0.002 0.000 1.176 61 R CA 0.805 56.785 56.100 -0.199 0.000 0.794 61 R CB -1.556 28.644 30.300 -0.167 0.000 1.213 61 R HN 0.676 nan 8.270 nan 0.000 0.494 62 A N 0.531 123.354 122.820 0.006 0.000 2.070 62 A HA -0.150 4.170 4.320 0.000 0.000 0.220 62 A C 1.592 179.151 177.584 -0.041 0.000 1.159 62 A CA 1.518 53.576 52.037 0.036 0.000 0.656 62 A CB -0.025 19.071 19.000 0.160 0.000 0.800 62 A HN 0.392 nan 8.150 nan 0.000 0.453 63 E N 0.003 120.180 120.200 -0.038 0.000 2.476 63 E HA 0.164 4.514 4.350 0.000 0.000 0.196 63 E C -0.075 176.499 176.600 -0.043 0.000 1.029 63 E CA -0.066 56.296 56.400 -0.063 0.000 0.896 63 E CB 0.332 29.990 29.700 -0.070 0.000 1.012 63 E HN 0.650 nan 8.360 nan 0.000 0.475 64 E N 0.786 120.994 120.200 0.014 0.000 2.277 64 E HA 0.280 4.630 4.350 0.000 0.000 0.274 64 E C -0.207 176.373 176.600 -0.034 0.000 1.022 64 E CA -0.531 55.845 56.400 -0.041 0.000 0.853 64 E CB 1.022 30.683 29.700 -0.066 0.000 1.086 64 E HN -0.020 nan 8.360 nan 0.000 0.397 65 R N 2.119 122.496 120.500 -0.204 0.000 2.340 65 R HA 0.321 4.661 4.340 0.000 0.000 0.300 65 R C -0.858 175.213 176.300 -0.381 0.000 1.069 65 R CA 0.080 56.071 56.100 -0.181 0.000 0.984 65 R CB 0.440 30.637 30.300 -0.172 0.000 1.003 65 R HN 0.299 nan 8.270 nan 0.000 0.459 66 F N 2.948 122.858 119.950 -0.067 0.000 2.569 66 F HA 0.347 4.874 4.527 0.000 0.000 0.312 66 F C -2.006 173.831 175.800 0.062 0.000 1.109 66 F CA -2.845 55.175 58.000 0.033 0.000 0.919 66 F CB 1.899 40.981 39.000 0.138 0.000 1.211 66 F HN 0.314 nan 8.300 nan 0.000 0.446 67 P HA 0.099 nan 4.420 nan 0.000 0.264 67 P C 0.698 178.179 177.300 0.302 0.000 1.183 67 P CA 0.312 63.516 63.100 0.174 0.000 0.763 67 P CB 0.674 32.452 31.700 0.130 0.000 0.807 68 L N 2.134 123.499 121.223 0.237 0.000 2.240 68 L HA -0.118 4.222 4.340 0.000 0.000 0.211 68 L C 1.276 178.351 176.870 0.342 0.000 1.106 68 L CA 0.764 55.835 54.840 0.385 0.000 0.793 68 L CB -0.515 41.721 42.059 0.295 0.000 0.927 68 L HN 0.579 nan 8.230 nan 0.000 0.446 69 c N -1.529 117.207 118.600 0.226 0.000 0.168 69 c HA -0.332 4.238 4.570 0.000 0.000 0.017 69 c C 2.489 176.745 174.090 0.277 0.000 0.171 69 c CA 0.508 56.941 56.329 0.174 0.000 0.499 69 c CB -1.667 40.888 42.510 0.074 0.000 3.212 69 c HN 0.529 nan 8.230 nan 0.000 1.118 70 S N 1.344 117.129 115.700 0.142 0.000 2.442 70 S HA -0.153 4.317 4.470 0.000 0.000 0.236 70 S C 1.818 176.436 174.600 0.031 0.000 1.007 70 S CA 1.675 59.932 58.200 0.095 0.000 0.965 70 S CB -0.495 62.656 63.200 -0.081 0.000 0.773 70 S HN 1.078 nan 8.310 nan 0.000 0.504 71 S N 2.364 118.111 115.700 0.077 0.000 2.465 71 S HA -0.180 4.290 4.470 0.000 0.000 0.241 71 S C 1.650 176.447 174.600 0.330 0.000 1.000 71 S CA 1.104 59.344 58.200 0.067 0.000 0.964 71 S CB -1.060 62.233 63.200 0.155 0.000 0.763 71 S HN 0.715 nan 8.310 nan 0.000 0.512 72 F N 1.909 122.088 119.950 0.382 0.000 2.333 72 F HA 0.195 4.722 4.527 0.000 0.000 0.300 72 F C 1.777 177.798 175.800 0.368 0.000 1.083 72 F CA 0.673 58.993 58.000 0.534 0.000 1.395 72 F CB -0.548 38.719 39.000 0.444 0.000 1.056 72 F HN 0.054 nan 8.300 nan 0.000 0.529 73 K N 0.982 120.874 120.400 -0.847 0.000 2.211 73 K HA -0.057 4.263 4.320 0.000 0.000 0.204 73 K C 2.452 178.932 176.600 -0.200 0.000 1.047 73 K CA 1.088 56.937 56.287 -0.729 0.000 0.935 73 K CB -0.766 31.362 32.500 -0.619 0.000 0.728 73 K HN 0.520 nan 8.250 nan 0.000 0.452 74 G N 0.648 109.421 108.800 -0.044 0.000 2.414 74 G HA2 -0.210 3.750 3.960 0.000 0.000 0.215 74 G HA3 -0.210 3.750 3.960 0.000 0.000 0.215 74 G C 1.230 176.260 174.900 0.217 0.000 1.188 74 G CA 0.462 45.642 45.100 0.133 0.000 0.783 74 G HN 0.200 nan 8.290 nan 0.000 0.537 75 F N 0.038 120.185 119.950 0.328 0.000 2.365 75 F HA 0.073 4.600 4.527 0.000 0.000 0.300 75 F C 2.321 178.131 175.800 0.016 0.000 1.090 75 F CA 0.138 58.222 58.000 0.140 0.000 1.408 75 F CB -0.070 38.951 39.000 0.035 0.000 1.060 75 F HN 0.132 nan 8.300 nan 0.000 0.534 76 L N 0.768 122.104 121.223 0.187 0.000 2.044 76 L HA -0.030 4.310 4.340 0.000 0.000 0.205 76 L C 2.418 179.268 176.870 -0.033 0.000 1.075 76 L CA 1.947 56.831 54.840 0.074 0.000 0.747 76 L CB -1.166 40.928 42.059 0.058 0.000 0.903 76 L HN 0.010 nan 8.230 nan 0.000 0.435 77 A N -0.406 122.421 122.820 0.011 0.000 1.933 77 A HA -0.056 4.264 4.320 0.000 0.000 0.218 77 A C 2.425 180.034 177.584 0.042 0.000 1.175 77 A CA 1.696 53.767 52.037 0.057 0.000 0.628 77 A CB -1.131 17.944 19.000 0.126 0.000 0.814 77 A HN 0.591 nan 8.150 nan 0.000 0.444 78 A N -0.183 122.526 122.820 -0.185 0.000 1.930 78 A HA 0.208 4.528 4.320 0.000 0.000 0.217 78 A C 2.457 179.719 177.584 -0.536 0.000 1.175 78 A CA 1.851 53.553 52.037 -0.559 0.000 0.627 78 A CB -0.878 17.543 19.000 -0.965 0.000 0.815 78 A HN 1.010 nan 8.150 nan 0.000 0.443 79 A N -0.505 121.858 122.820 -0.762 0.000 1.930 79 A HA 0.049 4.369 4.320 0.000 0.000 0.217 79 A C 2.199 179.399 177.584 -0.641 0.000 1.175 79 A CA 1.674 52.863 52.037 -1.413 0.000 0.627 79 A CB -0.775 17.570 19.000 -1.091 0.000 0.815 79 A HN 0.352 nan 8.150 nan 0.000 0.443 80 V N 0.191 119.918 119.914 -0.312 0.000 2.270 80 V HA -0.258 3.862 4.120 0.000 0.000 0.245 80 V C 2.562 178.607 176.094 -0.083 0.000 1.043 80 V CA 1.932 64.154 62.300 -0.129 0.000 1.014 80 V CB -0.887 30.925 31.823 -0.018 0.000 0.645 80 V HN 0.572 nan 8.190 nan 0.000 0.447 81 L N 0.184 121.379 121.223 -0.047 0.000 2.013 81 L HA -0.234 4.106 4.340 0.000 0.000 0.212 81 L C 2.812 179.648 176.870 -0.058 0.000 1.073 81 L CA 1.792 56.620 54.840 -0.020 0.000 0.753 81 L CB -0.963 41.083 42.059 -0.021 0.000 0.890 81 L HN 0.383 nan 8.230 nan 0.000 0.432 82 A N 0.325 123.076 122.820 -0.115 0.000 1.873 82 A HA -0.315 4.005 4.320 0.000 0.000 0.218 82 A C 2.414 179.983 177.584 -0.026 0.000 1.193 82 A CA 2.316 54.331 52.037 -0.037 0.000 0.629 82 A CB -0.777 18.235 19.000 0.020 0.000 0.826 82 A HN 0.423 nan 8.150 nan 0.000 0.447 83 R N 0.214 120.669 120.500 -0.075 0.000 2.159 83 R HA -0.135 4.205 4.340 0.000 0.000 0.237 83 R C 2.163 178.455 176.300 -0.013 0.000 1.131 83 R CA 1.899 57.978 56.100 -0.035 0.000 0.982 83 R CB -0.308 29.959 30.300 -0.055 0.000 0.868 83 R HN 0.656 nan 8.270 nan 0.000 0.453 84 S N 0.054 115.746 115.700 -0.013 0.000 2.522 84 S HA -0.129 4.341 4.470 0.000 0.000 0.227 84 S C 1.595 176.197 174.600 0.003 0.000 0.986 84 S CA 0.582 58.784 58.200 0.003 0.000 0.929 84 S CB 0.024 63.232 63.200 0.014 0.000 0.769 84 S HN 0.669 nan 8.310 nan 0.000 0.529 85 Q N -0.761 119.040 119.800 0.002 0.000 2.365 85 Q HA 0.264 4.604 4.340 0.000 0.000 0.203 85 Q C 1.248 177.253 176.000 0.009 0.000 0.929 85 Q CA 0.141 55.947 55.803 0.005 0.000 0.948 85 Q CB 0.012 28.754 28.738 0.006 0.000 1.043 85 Q HN 0.348 nan 8.270 nan 0.000 0.505 86 Q N 0.509 120.315 119.800 0.010 0.000 2.113 86 Q HA 0.195 4.535 4.340 0.000 0.000 0.225 86 Q C -0.894 175.112 176.000 0.011 0.000 0.786 86 Q CA 0.216 56.026 55.803 0.012 0.000 0.989 86 Q CB 1.479 30.227 28.738 0.016 0.000 1.174 86 Q HN 0.517 nan 8.270 nan 0.000 0.470 87 Q N 0.225 120.031 119.800 0.010 0.000 2.650 87 Q HA 0.598 4.938 4.340 0.000 0.000 0.239 87 Q C -1.417 174.590 176.000 0.012 0.000 0.893 87 Q CA -0.251 55.559 55.803 0.012 0.000 0.755 87 Q CB 1.318 30.064 28.738 0.013 0.000 1.349 87 Q HN 0.171 nan 8.270 nan 0.000 0.461 88 A N 1.800 124.627 122.820 0.012 0.000 2.477 88 A HA 0.547 4.867 4.320 0.000 0.000 0.246 88 A C 1.275 178.868 177.584 0.015 0.000 1.078 88 A CA 0.883 52.927 52.037 0.012 0.000 0.770 88 A CB -0.130 18.875 19.000 0.009 0.000 1.011 88 A HN 1.575 nan 8.150 nan 0.000 0.494 89 G N 0.800 109.610 108.800 0.017 0.000 2.179 89 G HA2 -0.222 3.738 3.960 0.000 0.000 0.260 89 G HA3 -0.222 3.738 3.960 0.000 0.000 0.260 89 G C 0.788 175.704 174.900 0.027 0.000 0.977 89 G CA 0.739 45.852 45.100 0.021 0.000 0.641 89 G HN 1.554 nan 8.290 nan 0.000 0.533 90 L N 0.100 121.339 121.223 0.028 0.000 2.046 90 L HA 0.189 4.529 4.340 0.000 0.000 0.208 90 L C 2.541 179.439 176.870 0.045 0.000 1.077 90 L CA 2.435 57.295 54.840 0.033 0.000 0.747 90 L CB -0.444 41.632 42.059 0.028 0.000 0.896 90 L HN 0.240 nan 8.230 nan 0.000 0.432 91 L N -0.274 120.981 121.223 0.054 0.000 2.141 91 L HA -0.170 4.171 4.340 0.000 0.000 0.209 91 L C 2.091 179.001 176.870 0.066 0.000 1.094 91 L CA 1.535 56.422 54.840 0.078 0.000 0.763 91 L CB -1.122 40.991 42.059 0.091 0.000 0.908 91 L HN 0.393 nan 8.230 nan 0.000 0.437 92 D N -1.606 118.823 120.400 0.047 0.000 2.323 92 D HA -0.030 4.610 4.640 0.000 0.000 0.209 92 D C 0.497 176.818 176.300 0.035 0.000 0.973 92 D CA 0.268 54.291 54.000 0.038 0.000 0.874 92 D CB -0.044 40.774 40.800 0.029 0.000 0.930 92 D HN 0.255 nan 8.370 nan 0.000 0.521 93 T N 4.848 119.424 114.554 0.037 0.000 2.704 93 T HA 0.037 4.387 4.350 0.000 0.000 0.271 93 T C -2.188 172.536 174.700 0.040 0.000 1.000 93 T CA -0.653 61.469 62.100 0.037 0.000 1.216 93 T CB 0.699 69.590 68.868 0.039 0.000 0.961 93 T HN 0.125 nan 8.240 nan 0.000 0.515 94 P HA 0.306 nan 4.420 nan 0.000 0.275 94 P C -0.769 176.561 177.300 0.051 0.000 1.227 94 P CA -0.408 62.714 63.100 0.037 0.000 0.781 94 P CB 0.778 32.492 31.700 0.024 0.000 0.906 95 I N 2.936 123.550 120.570 0.072 0.000 2.468 95 I HA 0.352 4.522 4.170 0.000 0.000 0.285 95 I C 0.779 176.968 176.117 0.119 0.000 1.039 95 I CA -0.671 60.694 61.300 0.108 0.000 1.074 95 I CB 1.758 39.847 38.000 0.149 0.000 1.228 95 I HN 0.298 nan 8.210 nan 0.000 0.436 96 R N 5.318 125.851 120.500 0.055 0.000 2.532 96 R HA 0.681 5.021 4.340 0.000 0.000 0.272 96 R C -1.285 175.047 176.300 0.053 0.000 1.032 96 R CA -0.490 55.574 56.100 -0.060 0.000 1.089 96 R CB 1.779 32.039 30.300 -0.067 0.000 1.098 96 R HN 0.576 nan 8.270 nan 0.000 0.526 97 Y N -2.722 117.594 120.300 0.027 0.000 2.624 97 Y HA 0.609 5.160 4.550 0.000 0.000 0.334 97 Y C -0.444 175.468 175.900 0.019 0.000 1.155 97 Y CA -1.343 56.773 58.100 0.025 0.000 1.046 97 Y CB 0.692 39.172 38.460 0.033 0.000 1.316 97 Y HN 0.666 nan 8.280 nan 0.000 0.457 98 G N 0.985 109.913 108.800 0.213 0.000 2.613 98 G HA2 0.365 4.325 3.960 0.000 0.000 0.303 98 G HA3 0.365 4.325 3.960 0.000 0.000 0.303 98 G C -0.200 174.801 174.900 0.167 0.000 1.312 98 G CA -1.208 43.967 45.100 0.125 0.000 1.036 98 G HN 0.736 nan 8.290 nan 0.000 0.513 99 K N -0.522 119.935 120.400 0.094 0.000 2.283 99 K HA -0.112 4.208 4.320 0.000 0.000 0.202 99 K C 2.088 178.726 176.600 0.063 0.000 1.048 99 K CA 1.505 57.839 56.287 0.079 0.000 0.948 99 K CB -0.021 32.505 32.500 0.043 0.000 0.742 99 K HN 0.619 nan 8.250 nan 0.000 0.458 100 N N 0.182 118.915 118.700 0.055 0.000 2.457 100 N HA -0.074 4.666 4.740 0.000 0.000 0.180 100 N C 1.504 177.034 175.510 0.034 0.000 1.050 100 N CA 0.871 53.942 53.050 0.034 0.000 0.906 100 N CB 0.035 38.535 38.487 0.020 0.000 0.968 100 N HN 0.007 nan 8.380 nan 0.000 0.445 101 A N 0.298 123.154 122.820 0.059 0.000 2.167 101 A HA 0.217 4.537 4.320 0.000 0.000 0.214 101 A C 0.695 178.284 177.584 0.008 0.000 1.151 101 A CA 0.012 52.071 52.037 0.037 0.000 0.735 101 A CB -0.337 18.706 19.000 0.072 0.000 0.802 101 A HN 0.308 nan 8.150 nan 0.000 0.467 102 L N 1.963 123.205 121.223 0.033 0.000 2.325 102 L HA 0.316 4.656 4.340 0.000 0.000 0.284 102 L C 0.016 176.903 176.870 0.028 0.000 1.089 102 L CA -0.633 54.218 54.840 0.019 0.000 0.836 102 L CB 0.736 42.819 42.059 0.040 0.000 1.184 102 L HN 0.256 nan 8.230 nan 0.000 0.444 103 V N 1.987 121.924 119.914 0.037 0.000 3.177 103 V HA 0.657 4.777 4.120 0.000 0.000 0.319 103 V C -2.455 173.689 176.094 0.084 0.000 1.125 103 V CA -2.842 59.495 62.300 0.061 0.000 1.029 103 V CB 1.033 32.904 31.823 0.079 0.000 1.119 103 V HN 0.438 nan 8.190 nan 0.000 0.452 104 P HA -0.020 nan 4.420 nan 0.000 0.265 104 P C -0.021 177.433 177.300 0.257 0.000 1.187 104 P CA 0.557 63.749 63.100 0.154 0.000 0.766 104 P CB 0.007 31.801 31.700 0.157 0.000 0.820 105 W N 2.304 123.625 121.300 0.034 0.000 5.820 105 W HA -0.194 4.467 4.660 0.000 0.000 0.415 105 W C -1.172 175.364 176.519 0.029 0.000 1.627 105 W CA 1.029 58.395 57.345 0.036 0.000 0.991 105 W CB -1.907 27.579 29.460 0.044 0.000 2.842 105 W HN 0.268 nan 8.180 nan 0.000 1.416 106 S N 2.060 117.737 115.700 -0.038 0.000 2.272 106 S HA 0.147 4.617 4.470 0.000 0.000 0.207 106 S C -0.540 173.976 174.600 -0.140 0.000 1.336 106 S CA -0.344 57.835 58.200 -0.036 0.000 1.259 106 S CB 0.953 64.142 63.200 -0.019 0.000 1.130 106 S HN 0.207 nan 8.310 nan 0.000 0.444 107 P HA -0.117 nan 4.420 nan 0.000 0.215 107 P C 1.301 178.486 177.300 -0.192 0.000 1.153 107 P CA 1.054 63.975 63.100 -0.298 0.000 0.853 107 P CB 0.021 31.456 31.700 -0.442 0.000 0.788 108 I N 0.139 120.610 120.570 -0.164 0.000 2.286 108 I HA -0.111 4.059 4.170 0.000 0.000 0.245 108 I C 2.509 178.683 176.117 0.095 0.000 1.104 108 I CA 1.277 62.540 61.300 -0.063 0.000 1.397 108 I CB -2.070 35.864 38.000 -0.109 0.000 1.072 108 I HN -0.035 nan 8.210 nan 0.000 0.417 109 S N 1.056 116.768 115.700 0.019 0.000 2.383 109 S HA -0.205 4.266 4.470 0.000 0.000 0.229 109 S C 1.765 176.464 174.600 0.165 0.000 1.030 109 S CA 1.595 59.818 58.200 0.038 0.000 1.002 109 S CB -0.337 62.733 63.200 -0.216 0.000 0.829 109 S HN 0.656 nan 8.310 nan 0.000 0.467 110 E N 1.391 121.622 120.200 0.051 0.000 2.208 110 E HA -0.089 4.262 4.350 0.000 0.000 0.193 110 E C 1.776 178.372 176.600 -0.007 0.000 0.988 110 E CA 0.764 57.189 56.400 0.043 0.000 0.828 110 E CB -0.199 29.485 29.700 -0.026 0.000 0.763 110 E HN 0.382 nan 8.360 nan 0.000 0.478 111 K N 0.326 120.679 120.400 -0.079 0.000 2.025 111 K HA -0.098 4.222 4.320 0.000 0.000 0.207 111 K C 1.068 177.436 176.600 -0.386 0.000 1.049 111 K CA 1.379 57.491 56.287 -0.293 0.000 0.933 111 K CB -0.128 32.079 32.500 -0.489 0.000 0.714 111 K HN 0.223 nan 8.250 nan 0.000 0.438 112 Y N 1.024 121.348 120.300 0.041 0.000 2.495 112 Y HA 0.110 4.661 4.550 0.000 0.000 0.293 112 Y C 1.513 177.421 175.900 0.012 0.000 1.186 112 Y CA -0.232 57.891 58.100 0.039 0.000 1.266 112 Y CB -0.226 38.272 38.460 0.062 0.000 1.101 112 Y HN 0.047 nan 8.280 nan 0.000 0.517 113 L N 0.196 121.483 121.223 0.107 0.000 2.043 113 L HA -0.307 4.033 4.340 0.000 0.000 0.212 113 L C 2.507 179.253 176.870 -0.206 0.000 1.075 113 L CA 2.313 57.126 54.840 -0.046 0.000 0.752 113 L CB -0.431 41.667 42.059 0.064 0.000 0.891 113 L HN 0.481 nan 8.230 nan 0.000 0.432 114 T N -4.702 109.792 114.554 -0.101 0.000 2.833 114 T HA -0.165 4.185 4.350 0.000 0.000 0.269 114 T C 1.519 176.165 174.700 -0.091 0.000 1.054 114 T CA 1.631 63.676 62.100 -0.092 0.000 1.135 114 T CB -0.743 68.088 68.868 -0.060 0.000 0.869 114 T HN 0.560 nan 8.240 nan 0.000 0.466 115 T N -2.228 112.293 114.554 -0.055 0.000 3.014 115 T HA 0.531 4.881 4.350 0.000 0.000 0.250 115 T C 1.353 176.010 174.700 -0.071 0.000 1.060 115 T CA 0.292 62.375 62.100 -0.028 0.000 1.040 115 T CB -0.316 68.585 68.868 0.056 0.000 0.971 115 T HN 1.108 nan 8.240 nan 0.000 0.497 116 G N 1.442 110.138 108.800 -0.174 0.000 2.741 116 G HA2 -0.030 3.931 3.960 0.000 0.000 0.222 116 G HA3 -0.030 3.931 3.960 0.000 0.000 0.222 116 G C -0.784 174.156 174.900 0.067 0.000 1.364 116 G CA -0.271 44.683 45.100 -0.244 0.000 0.866 116 G HN 0.634 nan 8.290 nan 0.000 0.555 117 M N 0.270 119.975 119.600 0.177 0.000 2.531 117 M HA 0.512 4.992 4.480 0.000 0.000 0.286 117 M C 0.626 176.972 176.300 0.075 0.000 1.232 117 M CA -0.313 55.048 55.300 0.102 0.000 0.877 117 M CB 2.617 35.285 32.600 0.114 0.000 1.726 117 M HN 1.136 nan 8.290 nan 0.000 0.463 118 T N -1.422 113.147 114.554 0.025 0.000 2.754 118 T HA 0.298 4.648 4.350 0.000 0.000 0.286 118 T C 1.067 175.790 174.700 0.038 0.000 0.997 118 T CA -0.841 61.280 62.100 0.035 0.000 0.982 118 T CB 0.716 69.601 68.868 0.028 0.000 1.027 118 T HN 0.411 nan 8.240 nan 0.000 0.529 119 V N 1.361 121.303 119.914 0.047 0.000 2.407 119 V HA -0.119 4.001 4.120 0.000 0.000 0.248 119 V C 3.052 179.173 176.094 0.046 0.000 1.055 119 V CA 2.247 64.574 62.300 0.045 0.000 1.049 119 V CB -1.652 30.204 31.823 0.055 0.000 0.662 119 V HN 1.064 nan 8.190 nan 0.000 0.455 120 A N -0.329 122.545 122.820 0.090 0.000 1.898 120 A HA -0.216 4.104 4.320 0.000 0.000 0.216 120 A C 2.169 179.794 177.584 0.068 0.000 1.181 120 A CA 1.733 53.877 52.037 0.178 0.000 0.620 120 A CB -0.410 18.723 19.000 0.222 0.000 0.819 120 A HN 0.618 nan 8.150 nan 0.000 0.442 121 E N -0.067 120.137 120.200 0.007 0.000 2.072 121 E HA -0.126 4.224 4.350 0.000 0.000 0.191 121 E C 1.914 178.441 176.600 -0.122 0.000 0.985 121 E CA 1.064 57.421 56.400 -0.070 0.000 0.801 121 E CB -0.300 29.327 29.700 -0.121 0.000 0.750 121 E HN 0.609 nan 8.360 nan 0.000 0.452 122 L N 0.751 121.920 121.223 -0.091 0.000 2.083 122 L HA -0.181 4.159 4.340 0.000 0.000 0.209 122 L C 2.461 179.214 176.870 -0.196 0.000 1.083 122 L CA 0.861 55.638 54.840 -0.105 0.000 0.752 122 L CB -0.252 41.779 42.059 -0.048 0.000 0.899 122 L HN 0.066 nan 8.230 nan 0.000 0.433 123 S N -0.240 115.282 115.700 -0.296 0.000 2.387 123 S HA -0.079 4.391 4.470 0.000 0.000 0.226 123 S C 2.143 176.190 174.600 -0.922 0.000 1.026 123 S CA 1.058 58.910 58.200 -0.581 0.000 0.972 123 S CB -0.148 62.612 63.200 -0.734 0.000 0.814 123 S HN 0.491 nan 8.310 nan 0.000 0.477 124 A N 1.379 123.675 122.820 -0.875 0.000 1.968 124 A HA 0.319 4.639 4.320 0.000 0.000 0.217 124 A C 2.284 179.705 177.584 -0.273 0.000 1.169 124 A CA 1.328 52.903 52.037 -0.770 0.000 0.638 124 A CB -0.840 17.956 19.000 -0.339 0.000 0.812 124 A HN 0.475 nan 8.150 nan 0.000 0.446 125 A N 0.149 122.868 122.820 -0.167 0.000 1.873 125 A HA 0.191 4.511 4.320 0.000 0.000 0.215 125 A C 2.515 180.102 177.584 0.004 0.000 1.186 125 A CA 1.981 54.015 52.037 -0.004 0.000 0.616 125 A CB -1.086 17.879 19.000 -0.058 0.000 0.823 125 A HN 0.991 nan 8.150 nan 0.000 0.442 126 A N -0.553 122.198 122.820 -0.115 0.000 1.883 126 A HA -0.038 4.282 4.320 0.000 0.000 0.217 126 A C 2.268 179.763 177.584 -0.148 0.000 1.186 126 A CA 2.062 54.026 52.037 -0.123 0.000 0.624 126 A CB -0.992 17.902 19.000 -0.176 0.000 0.822 126 A HN 0.402 nan 8.150 nan 0.000 0.444 127 V N -0.094 119.688 119.914 -0.219 0.000 2.283 127 V HA -0.257 3.863 4.120 0.000 0.000 0.243 127 V C 2.538 178.541 176.094 -0.152 0.000 1.039 127 V CA 2.152 64.338 62.300 -0.189 0.000 1.016 127 V CB -0.944 30.757 31.823 -0.202 0.000 0.650 127 V HN 0.678 nan 8.190 nan 0.000 0.449 128 Q N -1.726 117.991 119.800 -0.138 0.000 2.389 128 Q HA -0.029 4.311 4.340 0.000 0.000 0.204 128 Q C 1.316 177.082 176.000 -0.390 0.000 0.944 128 Q CA 1.213 56.884 55.803 -0.221 0.000 0.908 128 Q CB 0.112 28.734 28.738 -0.193 0.000 1.002 128 Q HN 0.753 nan 8.270 nan 0.000 0.493 129 Y N -1.195 119.105 120.300 0.001 0.000 2.527 129 Y HA 0.237 4.787 4.550 0.000 0.000 0.247 129 Y C 0.631 176.655 175.900 0.206 0.000 1.138 129 Y CA -0.305 57.865 58.100 0.116 0.000 1.228 129 Y CB 1.213 39.732 38.460 0.098 0.000 1.252 129 Y HN -0.165 nan 8.280 nan 0.000 0.531 130 S N 1.756 117.545 115.700 0.149 0.000 3.614 130 S HA -0.226 4.244 4.470 0.000 0.000 0.360 130 S C -0.158 174.582 174.600 0.234 0.000 1.023 130 S CA 0.597 58.840 58.200 0.071 0.000 1.114 130 S CB -1.254 61.909 63.200 -0.061 0.000 0.907 130 S HN 0.572 nan 8.310 nan 0.000 0.470 131 D N 0.782 121.318 120.400 0.227 0.000 2.382 131 D HA 0.096 4.736 4.640 0.000 0.000 0.259 131 D C 1.332 177.717 176.300 0.142 0.000 1.224 131 D CA -0.173 53.953 54.000 0.210 0.000 0.894 131 D CB 0.373 41.226 40.800 0.088 0.000 1.127 131 D HN 0.398 nan 8.370 nan 0.000 0.487 132 N N 3.343 122.158 118.700 0.192 0.000 2.106 132 N HA -0.139 4.601 4.740 0.000 0.000 0.188 132 N C 1.641 177.222 175.510 0.119 0.000 1.029 132 N CA 1.250 54.403 53.050 0.172 0.000 0.848 132 N CB -0.414 38.194 38.487 0.201 0.000 1.007 132 N HN 0.563 nan 8.380 nan 0.000 0.423 133 A N 1.186 124.034 122.820 0.047 0.000 1.908 133 A HA -0.054 4.267 4.320 0.000 0.000 0.218 133 A C 2.378 179.923 177.584 -0.065 0.000 1.181 133 A CA 2.138 54.154 52.037 -0.036 0.000 0.627 133 A CB -0.883 18.025 19.000 -0.153 0.000 0.818 133 A HN 0.337 nan 8.150 nan 0.000 0.445 134 A N -0.236 122.539 122.820 -0.075 0.000 1.902 134 A HA 0.151 4.471 4.320 0.000 0.000 0.217 134 A C 2.519 180.101 177.584 -0.002 0.000 1.181 134 A CA 2.166 54.158 52.037 -0.075 0.000 0.623 134 A CB -1.035 17.920 19.000 -0.075 0.000 0.818 134 A HN 1.100 nan 8.150 nan 0.000 0.443 135 A N 0.130 122.977 122.820 0.046 0.000 1.902 135 A HA -0.183 4.137 4.320 0.000 0.000 0.217 135 A C 1.920 179.638 177.584 0.223 0.000 1.181 135 A CA 1.723 53.825 52.037 0.108 0.000 0.623 135 A CB -0.581 18.502 19.000 0.138 0.000 0.818 135 A HN 0.547 nan 8.150 nan 0.000 0.443 136 N N -0.024 118.829 118.700 0.255 0.000 2.270 136 N HA -0.034 4.706 4.740 0.000 0.000 0.181 136 N C 1.631 177.340 175.510 0.331 0.000 1.016 136 N CA 1.036 54.317 53.050 0.385 0.000 0.870 136 N CB -0.369 38.333 38.487 0.358 0.000 0.979 136 N HN 0.504 nan 8.380 nan 0.000 0.431 137 L N 0.487 121.812 121.223 0.169 0.000 2.109 137 L HA -0.039 4.301 4.340 0.000 0.000 0.207 137 L C 2.162 179.111 176.870 0.133 0.000 1.086 137 L CA 0.657 55.576 54.840 0.132 0.000 0.760 137 L CB -0.299 41.788 42.059 0.047 0.000 0.910 137 L HN 0.089 nan 8.230 nan 0.000 0.437 138 L N -0.789 120.494 121.223 0.100 0.000 2.093 138 L HA -0.208 4.132 4.340 0.000 0.000 0.208 138 L C 2.489 179.407 176.870 0.080 0.000 1.085 138 L CA 0.968 55.849 54.840 0.069 0.000 0.755 138 L CB -0.389 41.687 42.059 0.028 0.000 0.904 138 L HN 0.251 nan 8.230 nan 0.000 0.435 139 L N 0.108 121.396 121.223 0.108 0.000 2.012 139 L HA -0.276 4.064 4.340 0.000 0.000 0.210 139 L C 2.778 179.664 176.870 0.027 0.000 1.073 139 L CA 1.543 56.377 54.840 -0.011 0.000 0.748 139 L CB -0.478 41.454 42.059 -0.212 0.000 0.891 139 L HN 0.299 nan 8.230 nan 0.000 0.431 140 K N -0.125 120.434 120.400 0.265 0.000 2.103 140 K HA -0.213 4.107 4.320 0.000 0.000 0.207 140 K C 1.852 178.555 176.600 0.171 0.000 1.048 140 K CA 1.345 57.836 56.287 0.340 0.000 0.930 140 K CB 0.095 32.798 32.500 0.339 0.000 0.716 140 K HN 0.235 nan 8.250 nan 0.000 0.444 141 E N 0.288 120.559 120.200 0.118 0.000 2.274 141 E HA -0.111 4.239 4.350 0.000 0.000 0.194 141 E C 1.105 177.733 176.600 0.047 0.000 0.996 141 E CA 0.686 57.131 56.400 0.075 0.000 0.840 141 E CB 0.162 29.898 29.700 0.060 0.000 0.772 141 E HN 0.229 nan 8.360 nan 0.000 0.491 142 L N -0.610 120.632 121.223 0.030 0.000 2.818 142 L HA 0.280 4.621 4.340 0.000 0.000 0.243 142 L C 1.065 177.939 176.870 0.007 0.000 1.185 142 L CA 0.461 55.303 54.840 0.003 0.000 0.988 142 L CB 0.499 42.539 42.059 -0.030 0.000 1.292 142 L HN 0.148 nan 8.230 nan 0.000 0.519 143 G N -1.357 107.462 108.800 0.032 0.000 2.132 143 G HA2 0.013 3.973 3.960 0.000 0.000 0.234 143 G HA3 0.013 3.973 3.960 0.000 0.000 0.234 143 G C 0.815 175.714 174.900 -0.003 0.000 0.989 143 G CA 0.051 45.175 45.100 0.039 0.000 0.676 143 G HN 0.918 nan 8.290 nan 0.000 0.522 144 G N -0.982 107.750 108.800 -0.112 0.000 2.693 144 G HA2 0.065 4.025 3.960 0.000 0.000 0.226 144 G HA3 0.065 4.025 3.960 0.000 0.000 0.226 144 G C -0.744 173.894 174.900 -0.437 0.000 1.354 144 G CA 0.299 45.117 45.100 -0.469 0.000 0.873 144 G HN 0.663 nan 8.290 nan 0.000 0.562 145 P HA -0.113 nan 4.420 nan 0.000 0.216 145 P C 2.290 179.516 177.300 -0.125 0.000 1.157 145 P CA 3.384 66.266 63.100 -0.362 0.000 0.880 145 P CB -0.177 31.292 31.700 -0.384 0.000 0.791 146 A N -0.573 122.194 122.820 -0.089 0.000 1.972 146 A HA -0.064 4.256 4.320 0.000 0.000 0.219 146 A C 2.472 180.063 177.584 0.012 0.000 1.169 146 A CA 1.979 54.006 52.037 -0.015 0.000 0.635 146 A CB -1.798 17.200 19.000 -0.003 0.000 0.810 146 A HN 0.297 nan 8.150 nan 0.000 0.446 147 G N -0.358 108.437 108.800 -0.007 0.000 2.408 147 G HA2 -0.087 3.873 3.960 0.000 0.000 0.217 147 G HA3 -0.087 3.873 3.960 0.000 0.000 0.217 147 G C 1.458 176.391 174.900 0.055 0.000 1.150 147 G CA 1.143 46.254 45.100 0.020 0.000 0.776 147 G HN 0.488 nan 8.290 nan 0.000 0.542 148 L N 0.773 122.028 121.223 0.053 0.000 2.109 148 L HA 0.101 4.441 4.340 0.000 0.000 0.207 148 L C 2.806 179.763 176.870 0.145 0.000 1.086 148 L CA 2.219 57.126 54.840 0.112 0.000 0.760 148 L CB -0.821 41.329 42.059 0.151 0.000 0.910 148 L HN 0.128 nan 8.230 nan 0.000 0.437 149 T N -0.076 114.594 114.554 0.194 0.000 2.788 149 T HA -0.139 4.211 4.350 0.000 0.000 0.268 149 T C 1.871 176.628 174.700 0.096 0.000 1.044 149 T CA 1.295 63.540 62.100 0.242 0.000 1.139 149 T CB -0.428 68.548 68.868 0.180 0.000 0.867 149 T HN 0.519 nan 8.240 nan 0.000 0.454 150 A N 0.686 123.550 122.820 0.072 0.000 2.015 150 A HA 0.034 4.354 4.320 0.000 0.000 0.219 150 A C 1.945 179.547 177.584 0.030 0.000 1.163 150 A CA 0.999 53.059 52.037 0.038 0.000 0.646 150 A CB -0.787 18.240 19.000 0.044 0.000 0.806 150 A HN 0.509 nan 8.150 nan 0.000 0.448 151 F N 0.251 120.153 119.950 -0.079 0.000 2.113 151 F HA -0.150 4.378 4.527 0.000 0.000 0.297 151 F C 2.141 177.844 175.800 -0.163 0.000 1.103 151 F CA 1.788 59.723 58.000 -0.109 0.000 1.248 151 F CB -0.248 38.683 39.000 -0.115 0.000 0.999 151 F HN 0.084 nan 8.300 nan 0.000 0.475 152 M N 0.494 119.862 119.600 -0.387 0.000 2.149 152 M HA -0.179 4.301 4.480 0.000 0.000 0.261 152 M C 2.160 178.222 176.300 -0.397 0.000 1.064 152 M CA 1.396 56.361 55.300 -0.557 0.000 1.102 152 M CB -1.276 30.976 32.600 -0.580 0.000 1.369 152 M HN 0.155 nan 8.290 nan 0.000 0.408 153 R N 0.218 120.577 120.500 -0.236 0.000 2.081 153 R HA -0.064 4.276 4.340 0.000 0.000 0.235 153 R C 2.268 178.446 176.300 -0.203 0.000 1.131 153 R CA 1.799 57.800 56.100 -0.166 0.000 0.960 153 R CB -1.365 28.882 30.300 -0.089 0.000 0.856 153 R HN 0.578 nan 8.270 nan 0.000 0.436 154 S N 1.195 116.751 115.700 -0.241 0.000 2.500 154 S HA -0.093 4.377 4.470 0.000 0.000 0.239 154 S C 1.803 176.230 174.600 -0.288 0.000 0.989 154 S CA 1.140 59.206 58.200 -0.224 0.000 0.951 154 S CB -0.552 62.539 63.200 -0.182 0.000 0.759 154 S HN 0.564 nan 8.310 nan 0.000 0.523 155 I N -3.850 116.482 120.570 -0.396 0.000 4.025 155 I HA 0.612 4.782 4.170 0.000 0.000 0.336 155 I C 1.201 177.175 176.117 -0.239 0.000 1.390 155 I CA 0.096 61.186 61.300 -0.349 0.000 1.099 155 I CB 0.057 37.756 38.000 -0.502 0.000 1.049 155 I HN 0.309 nan 8.210 nan 0.000 0.394 156 G N 1.419 110.095 108.800 -0.206 0.000 2.176 156 G HA2 -0.259 3.701 3.960 0.000 0.000 0.232 156 G HA3 -0.259 3.701 3.960 0.000 0.000 0.232 156 G C -0.205 174.604 174.900 -0.152 0.000 0.986 156 G CA 0.238 45.248 45.100 -0.151 0.000 0.643 156 G HN 0.546 nan 8.290 nan 0.000 0.522 157 D N 1.313 121.596 120.400 -0.194 0.000 2.347 157 D HA 0.509 5.149 4.640 0.000 0.000 0.235 157 D C 1.628 177.857 176.300 -0.118 0.000 1.149 157 D CA 0.570 54.466 54.000 -0.172 0.000 0.850 157 D CB 0.941 41.593 40.800 -0.248 0.000 1.061 157 D HN 0.273 nan 8.370 nan 0.000 0.487 158 T N -0.450 114.051 114.554 -0.089 0.000 3.054 158 T HA 0.080 4.430 4.350 0.000 0.000 0.255 158 T C 1.266 175.937 174.700 -0.050 0.000 1.035 158 T CA -0.050 62.013 62.100 -0.063 0.000 0.941 158 T CB 0.277 69.106 68.868 -0.065 0.000 1.026 158 T HN 0.215 nan 8.240 nan 0.000 0.533 159 T N 0.982 115.506 114.554 -0.050 0.000 3.033 159 T HA 0.290 4.640 4.350 0.000 0.000 0.248 159 T C 0.248 174.926 174.700 -0.036 0.000 1.040 159 T CA -0.452 61.614 62.100 -0.057 0.000 1.133 159 T CB -0.326 68.494 68.868 -0.081 0.000 0.895 159 T HN 0.463 nan 8.240 nan 0.000 0.465 160 F N 3.658 123.514 119.950 -0.157 0.000 2.629 160 F HA 0.168 4.695 4.527 0.000 0.000 0.377 160 F C 0.678 176.418 175.800 -0.101 0.000 1.101 160 F CA -0.039 57.873 58.000 -0.148 0.000 1.301 160 F CB 0.359 39.229 39.000 -0.216 0.000 1.062 160 F HN -0.082 nan 8.300 nan 0.000 0.583 161 R N 7.297 127.352 120.500 -0.742 0.000 2.569 161 R HA 0.469 4.809 4.340 0.000 0.000 0.293 161 R C -2.502 173.441 176.300 -0.595 0.000 1.186 161 R CA -0.849 54.976 56.100 -0.458 0.000 0.956 161 R CB 0.821 30.967 30.300 -0.257 0.000 1.196 161 R HN 0.744 nan 8.270 nan 0.000 0.444 162 L N 4.174 125.146 121.223 -0.419 0.000 2.305 162 L HA 0.481 4.821 4.340 0.000 0.000 0.284 162 L C -0.604 176.147 176.870 -0.198 0.000 1.013 162 L CA 0.238 54.889 54.840 -0.316 0.000 0.819 162 L CB 1.956 43.914 42.059 -0.169 0.000 1.227 162 L HN 0.755 nan 8.230 nan 0.000 0.417 163 D N 2.213 122.500 120.400 -0.189 0.000 2.470 163 D HA 0.218 4.858 4.640 0.000 0.000 0.238 163 D C 0.188 176.433 176.300 -0.091 0.000 1.054 163 D CA 0.316 54.245 54.000 -0.118 0.000 0.896 163 D CB 0.525 41.275 40.800 -0.084 0.000 1.118 163 D HN 0.404 nan 8.370 nan 0.000 0.497 164 R N -0.857 119.573 120.500 -0.116 0.000 3.029 164 R HA 0.560 4.900 4.340 0.000 0.000 0.239 164 R C -1.091 175.148 176.300 -0.101 0.000 1.351 164 R CA -0.903 55.203 56.100 0.010 0.000 1.052 164 R CB 0.984 31.326 30.300 0.070 0.000 1.354 164 R HN -0.064 nan 8.270 nan 0.000 0.499 165 W N 0.117 121.364 121.300 -0.087 0.000 2.568 165 W HA 0.372 5.032 4.660 0.000 0.000 0.396 165 W C 0.116 176.610 176.519 -0.041 0.000 1.554 165 W CA -0.516 56.784 57.345 -0.075 0.000 1.605 165 W CB 0.297 29.753 29.460 -0.008 0.000 1.543 165 W HN 0.109 nan 8.180 nan 0.000 0.692 166 E N 1.124 121.506 120.200 0.303 0.000 2.289 166 E HA 0.157 4.507 4.350 0.000 0.000 0.278 166 E C 0.097 176.820 176.600 0.204 0.000 1.032 166 E CA -0.130 56.417 56.400 0.245 0.000 0.854 166 E CB 1.205 31.088 29.700 0.305 0.000 1.046 166 E HN 0.293 nan 8.360 nan 0.000 0.409 167 L N 2.870 124.183 121.223 0.149 0.000 2.728 167 L HA 0.089 4.429 4.340 0.000 0.000 0.238 167 L C 1.469 178.401 176.870 0.104 0.000 1.143 167 L CA 0.265 55.184 54.840 0.131 0.000 0.937 167 L CB -0.077 42.051 42.059 0.116 0.000 1.225 167 L HN 0.324 nan 8.230 nan 0.000 0.507 168 E N 0.693 120.955 120.200 0.104 0.000 2.209 168 E HA -0.192 4.158 4.350 0.000 0.000 0.196 168 E C 1.910 178.548 176.600 0.062 0.000 0.993 168 E CA 1.095 57.544 56.400 0.081 0.000 0.819 168 E CB -0.381 29.371 29.700 0.087 0.000 0.745 168 E HN 0.508 nan 8.360 nan 0.000 0.477 169 L N -0.855 120.399 121.223 0.051 0.000 2.633 169 L HA 0.068 4.408 4.340 0.000 0.000 0.235 169 L C 0.831 177.718 176.870 0.029 0.000 1.163 169 L CA 1.213 56.055 54.840 0.003 0.000 0.859 169 L CB -0.354 41.654 42.059 -0.085 0.000 0.973 169 L HN -0.038 nan 8.230 nan 0.000 0.451 170 N N 0.065 118.801 118.700 0.059 0.000 2.280 170 N HA 0.002 4.742 4.740 0.000 0.000 0.192 170 N C 1.670 177.229 175.510 0.083 0.000 1.109 170 N CA 0.811 53.905 53.050 0.072 0.000 0.855 170 N CB 0.262 38.795 38.487 0.077 0.000 0.974 170 N HN 0.656 nan 8.380 nan 0.000 0.482 171 S N 1.337 117.079 115.700 0.069 0.000 2.387 171 S HA -0.159 4.311 4.470 0.000 0.000 0.230 171 S C 1.438 176.092 174.600 0.091 0.000 1.035 171 S CA 0.972 59.224 58.200 0.086 0.000 1.014 171 S CB -0.396 62.834 63.200 0.051 0.000 0.836 171 S HN 0.371 nan 8.310 nan 0.000 0.466 172 A N 0.503 123.336 122.820 0.022 0.000 2.783 172 A HA -0.175 4.145 4.320 0.000 0.000 0.292 172 A C 0.268 177.648 177.584 -0.339 0.000 1.495 172 A CA 0.895 52.908 52.037 -0.041 0.000 0.787 172 A CB -2.618 16.445 19.000 0.104 0.000 1.017 172 A HN 0.681 nan 8.150 nan 0.000 0.516 173 I N 0.590 120.961 120.570 -0.331 0.000 2.587 173 I HA 0.136 4.306 4.170 0.000 0.000 0.284 173 I C -1.702 174.155 176.117 -0.434 0.000 1.134 173 I CA -1.558 59.441 61.300 -0.502 0.000 1.410 173 I CB 0.450 38.323 38.000 -0.212 0.000 1.392 173 I HN 0.128 nan 8.210 nan 0.000 0.545 174 P HA -0.026 nan 4.420 nan 0.000 0.261 174 P C 0.831 178.018 177.300 -0.189 0.000 1.173 174 P CA 0.780 63.705 63.100 -0.291 0.000 0.760 174 P CB 0.518 32.091 31.700 -0.211 0.000 0.783 175 G N 1.793 110.494 108.800 -0.164 0.000 2.184 175 G HA2 -0.233 3.727 3.960 0.000 0.000 0.264 175 G HA3 -0.233 3.727 3.960 0.000 0.000 0.264 175 G C 0.113 174.940 174.900 -0.123 0.000 0.975 175 G CA 0.012 45.033 45.100 -0.131 0.000 0.642 175 G HN 0.625 nan 8.290 nan 0.000 0.536 176 D N 0.312 120.630 120.400 -0.137 0.000 2.277 176 D HA 0.682 5.322 4.640 0.000 0.000 0.249 176 D C 1.211 177.444 176.300 -0.112 0.000 1.134 176 D CA 0.374 54.306 54.000 -0.114 0.000 0.863 176 D CB 1.066 41.797 40.800 -0.114 0.000 1.143 176 D HN 0.356 nan 8.370 nan 0.000 0.458 177 A N 4.861 127.621 122.820 -0.100 0.000 2.178 177 A HA 0.057 4.377 4.320 0.000 0.000 0.211 177 A C 1.106 178.624 177.584 -0.110 0.000 1.157 177 A CA 0.132 52.106 52.037 -0.106 0.000 0.780 177 A CB 0.034 18.976 19.000 -0.097 0.000 0.828 177 A HN 0.529 nan 8.150 nan 0.000 0.476 178 R N 1.447 121.889 120.500 -0.097 0.000 2.570 178 R HA 0.157 4.497 4.340 0.000 0.000 0.277 178 R C -0.615 175.613 176.300 -0.120 0.000 1.039 178 R CA 0.268 56.307 56.100 -0.102 0.000 1.065 178 R CB 0.032 30.288 30.300 -0.074 0.000 0.964 178 R HN 0.345 nan 8.270 nan 0.000 0.428 179 D N 0.779 121.078 120.400 -0.168 0.000 2.697 179 D HA -0.160 4.480 4.640 0.000 0.000 0.238 179 D C -0.197 176.001 176.300 -0.169 0.000 1.152 179 D CA 1.703 55.582 54.000 -0.202 0.000 0.666 179 D CB -0.888 39.828 40.800 -0.140 0.000 1.037 179 D HN 0.759 nan 8.370 nan 0.000 0.423 180 T N -4.022 110.400 114.554 -0.220 0.000 2.864 180 T HA 0.774 5.124 4.350 0.000 0.000 0.289 180 T C -0.246 174.316 174.700 -0.230 0.000 1.082 180 T CA -0.441 61.566 62.100 -0.154 0.000 1.009 180 T CB 3.377 72.179 68.868 -0.111 0.000 1.234 180 T HN 0.108 nan 8.240 nan 0.000 0.526 181 S N -0.633 114.982 115.700 -0.141 0.000 2.683 181 S HA 0.714 5.184 4.470 0.000 0.000 0.269 181 S C -1.484 173.048 174.600 -0.114 0.000 1.165 181 S CA -0.279 57.839 58.200 -0.138 0.000 0.840 181 S CB 0.922 64.063 63.200 -0.098 0.000 1.169 181 S HN 1.571 nan 8.310 nan 0.000 0.490 182 S N 0.831 116.458 115.700 -0.123 0.000 2.568 182 S HA 0.658 5.128 4.470 0.000 0.000 0.302 182 S C -2.467 172.018 174.600 -0.193 0.000 1.082 182 S CA -1.303 56.839 58.200 -0.097 0.000 1.009 182 S CB 1.347 64.499 63.200 -0.079 0.000 1.069 182 S HN 0.414 nan 8.310 nan 0.000 0.500 183 P HA -0.126 nan 4.420 nan 0.000 0.216 183 P C 1.613 178.876 177.300 -0.062 0.000 1.153 183 P CA 1.075 64.099 63.100 -0.127 0.000 0.858 183 P CB 0.063 31.740 31.700 -0.038 0.000 0.789 184 R N -0.232 120.131 120.500 -0.229 0.000 2.073 184 R HA -0.105 4.235 4.340 0.000 0.000 0.234 184 R C 2.080 178.166 176.300 -0.356 0.000 1.134 184 R CA 1.760 57.475 56.100 -0.642 0.000 0.952 184 R CB -0.868 28.927 30.300 -0.842 0.000 0.850 184 R HN 0.063 nan 8.270 nan 0.000 0.433 185 A N 0.305 122.985 122.820 -0.234 0.000 1.933 185 A HA -0.085 4.235 4.320 0.000 0.000 0.218 185 A C 2.266 179.779 177.584 -0.118 0.000 1.175 185 A CA 1.463 53.399 52.037 -0.168 0.000 0.628 185 A CB -0.475 18.442 19.000 -0.139 0.000 0.814 185 A HN 0.236 nan 8.150 nan 0.000 0.444 186 V N 0.517 120.392 119.914 -0.066 0.000 2.295 186 V HA -0.250 3.870 4.120 0.000 0.000 0.246 186 V C 3.086 179.248 176.094 0.114 0.000 1.049 186 V CA 2.553 64.894 62.300 0.069 0.000 1.024 186 V CB -1.333 30.567 31.823 0.128 0.000 0.648 186 V HN 0.861 nan 8.190 nan 0.000 0.447 187 T N -1.523 113.096 114.554 0.108 0.000 2.777 187 T HA -0.197 4.153 4.350 0.000 0.000 0.266 187 T C 1.665 176.430 174.700 0.109 0.000 1.040 187 T CA 1.647 63.838 62.100 0.151 0.000 1.141 187 T CB -0.415 68.628 68.868 0.292 0.000 0.868 187 T HN 0.600 nan 8.240 nan 0.000 0.444 188 E N 1.156 121.387 120.200 0.053 0.000 2.077 188 E HA -0.070 4.280 4.350 0.000 0.000 0.193 188 E C 2.602 179.207 176.600 0.008 0.000 0.989 188 E CA 1.377 57.789 56.400 0.020 0.000 0.800 188 E CB -0.232 29.436 29.700 -0.052 0.000 0.746 188 E HN 0.496 nan 8.360 nan 0.000 0.452 189 S N 0.936 116.623 115.700 -0.021 0.000 2.383 189 S HA -0.103 4.367 4.470 0.000 0.000 0.227 189 S C 1.887 176.586 174.600 0.166 0.000 1.026 189 S CA 0.504 58.684 58.200 -0.032 0.000 0.981 189 S CB -0.103 62.936 63.200 -0.267 0.000 0.818 189 S HN 0.134 nan 8.310 nan 0.000 0.472 190 L N 1.856 123.216 121.223 0.228 0.000 2.056 190 L HA -0.010 4.330 4.340 0.000 0.000 0.207 190 L C 2.372 179.348 176.870 0.176 0.000 1.078 190 L CA 1.746 56.723 54.840 0.228 0.000 0.749 190 L CB -0.656 41.432 42.059 0.049 0.000 0.901 190 L HN 0.205 nan 8.230 nan 0.000 0.433 191 Q N -0.063 119.804 119.800 0.113 0.000 2.124 191 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 191 Q C 2.105 178.162 176.000 0.095 0.000 0.977 191 Q CA 1.723 57.577 55.803 0.085 0.000 0.850 191 Q CB 0.028 28.803 28.738 0.062 0.000 0.901 191 Q HN 0.594 nan 8.270 nan 0.000 0.429 192 K N -0.135 120.314 120.400 0.082 0.000 2.155 192 K HA -0.042 4.278 4.320 0.000 0.000 0.203 192 K C 2.181 178.836 176.600 0.092 0.000 1.052 192 K CA 0.715 57.038 56.287 0.059 0.000 0.948 192 K CB 0.092 32.596 32.500 0.006 0.000 0.728 192 K HN 0.213 nan 8.250 nan 0.000 0.448 193 L N 0.445 121.761 121.223 0.155 0.000 2.209 193 L HA -0.062 4.278 4.340 0.000 0.000 0.207 193 L C 2.466 179.523 176.870 0.311 0.000 1.094 193 L CA 1.138 56.093 54.840 0.191 0.000 0.790 193 L CB -0.286 41.886 42.059 0.188 0.000 0.932 193 L HN 0.296 nan 8.230 nan 0.000 0.447 194 T N -3.979 110.781 114.554 0.342 0.000 3.023 194 T HA 0.162 4.512 4.350 0.000 0.000 0.249 194 T C 1.527 176.372 174.700 0.241 0.000 1.050 194 T CA 0.173 62.474 62.100 0.336 0.000 1.088 194 T CB 0.176 69.217 68.868 0.289 0.000 0.946 194 T HN 0.155 nan 8.240 nan 0.000 0.480 195 L N 0.023 121.352 121.223 0.178 0.000 2.717 195 L HA 0.485 4.825 4.340 0.000 0.000 0.239 195 L C 1.792 178.723 176.870 0.101 0.000 1.086 195 L CA -0.067 54.859 54.840 0.143 0.000 0.897 195 L CB 0.049 42.173 42.059 0.107 0.000 1.214 195 L HN 0.388 nan 8.230 nan 0.000 0.508 196 G N -0.017 108.837 108.800 0.091 0.000 2.630 196 G HA2 0.198 4.158 3.960 0.000 0.000 0.223 196 G HA3 0.198 4.158 3.960 0.000 0.000 0.223 196 G C 0.571 175.503 174.900 0.055 0.000 1.434 196 G CA 0.499 45.635 45.100 0.060 0.000 1.057 196 G HN 0.155 nan 8.290 nan 0.000 0.570 197 S N -1.439 114.281 115.700 0.034 0.000 2.664 197 S HA 0.459 4.929 4.470 0.000 0.000 0.245 197 S C 1.548 176.160 174.600 0.019 0.000 1.019 197 S CA 0.664 58.880 58.200 0.027 0.000 0.996 197 S CB 0.849 64.058 63.200 0.016 0.000 0.878 197 S HN 0.834 nan 8.310 nan 0.000 0.493 198 A N 1.502 124.334 122.820 0.020 0.000 2.015 198 A HA 0.346 4.666 4.320 0.000 0.000 0.219 198 A C 0.779 178.387 177.584 0.040 0.000 1.163 198 A CA 0.748 52.788 52.037 0.005 0.000 0.646 198 A CB -0.236 18.757 19.000 -0.012 0.000 0.806 198 A HN 0.620 nan 8.150 nan 0.000 0.448 199 L N -1.239 120.013 121.223 0.047 0.000 2.354 199 L HA 0.619 4.959 4.340 0.000 0.000 0.269 199 L C 0.388 177.278 176.870 0.033 0.000 1.005 199 L CA -1.044 53.822 54.840 0.043 0.000 0.819 199 L CB 1.866 43.945 42.059 0.032 0.000 1.311 199 L HN 0.193 nan 8.230 nan 0.000 0.423 200 A N 1.424 124.257 122.820 0.021 0.000 2.466 200 A HA 0.386 4.706 4.320 0.000 0.000 0.238 200 A C 1.302 178.894 177.584 0.013 0.000 1.074 200 A CA 0.606 52.651 52.037 0.014 0.000 0.774 200 A CB 0.458 19.461 19.000 0.006 0.000 1.015 200 A HN 1.004 nan 8.150 nan 0.000 0.498 201 A N 2.855 125.682 122.820 0.011 0.000 1.896 201 A HA -0.152 4.168 4.320 0.000 0.000 0.220 201 A C -0.054 177.528 177.584 -0.005 0.000 1.206 201 A CA 2.415 54.458 52.037 0.009 0.000 0.647 201 A CB -1.962 17.040 19.000 0.003 0.000 0.828 201 A HN 0.670 nan 8.150 nan 0.000 0.455 202 P HA -0.163 nan 4.420 nan 0.000 0.213 202 P C 1.452 178.719 177.300 -0.055 0.000 1.170 202 P CA 1.648 64.726 63.100 -0.038 0.000 0.898 202 P CB -0.112 31.568 31.700 -0.033 0.000 0.787 203 Q N -0.876 118.899 119.800 -0.041 0.000 2.050 203 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 203 Q C 2.314 178.302 176.000 -0.019 0.000 0.980 203 Q CA 1.484 57.255 55.803 -0.053 0.000 0.840 203 Q CB -0.828 27.891 28.738 -0.030 0.000 0.898 203 Q HN 0.134 nan 8.270 nan 0.000 0.424 204 R N 0.038 120.554 120.500 0.027 0.000 2.103 204 R HA -0.247 4.093 4.340 0.000 0.000 0.242 204 R C 2.020 178.383 176.300 0.106 0.000 1.142 204 R CA 1.740 57.902 56.100 0.102 0.000 0.960 204 R CB -0.020 30.337 30.300 0.094 0.000 0.858 204 R HN 0.188 nan 8.270 nan 0.000 0.439 205 Q N 0.200 120.008 119.800 0.013 0.000 2.245 205 Q HA -0.153 4.187 4.340 0.000 0.000 0.201 205 Q C 1.798 177.730 176.000 -0.113 0.000 0.955 205 Q CA 1.544 57.325 55.803 -0.036 0.000 0.870 205 Q CB 0.006 28.704 28.738 -0.066 0.000 0.945 205 Q HN 0.297 nan 8.270 nan 0.000 0.461 206 Q N -0.961 118.728 119.800 -0.185 0.000 2.167 206 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 206 Q C 1.488 177.203 176.000 -0.476 0.000 0.970 206 Q CA 1.271 56.799 55.803 -0.459 0.000 0.855 206 Q CB -0.519 27.880 28.738 -0.567 0.000 0.911 206 Q HN 0.441 nan 8.270 nan 0.000 0.438 207 F N -0.542 119.247 119.950 -0.270 0.000 2.128 207 F HA -0.071 4.456 4.527 0.000 0.000 0.295 207 F C 1.832 177.679 175.800 0.078 0.000 1.100 207 F CA 0.998 58.998 58.000 -0.001 0.000 1.260 207 F CB -0.532 38.516 39.000 0.080 0.000 1.009 207 F HN -0.031 nan 8.300 nan 0.000 0.476 208 V N 0.629 120.560 119.914 0.028 0.000 2.343 208 V HA -0.297 3.823 4.120 0.000 0.000 0.247 208 V C 2.150 178.219 176.094 -0.042 0.000 1.051 208 V CA 2.205 64.496 62.300 -0.015 0.000 1.036 208 V CB -0.747 31.103 31.823 0.044 0.000 0.654 208 V HN 0.256 nan 8.190 nan 0.000 0.451 209 D N -1.075 119.274 120.400 -0.086 0.000 2.144 209 D HA -0.186 4.454 4.640 0.000 0.000 0.199 209 D C 1.995 178.329 176.300 0.058 0.000 0.984 209 D CA 1.142 55.099 54.000 -0.072 0.000 0.834 209 D CB -0.239 40.471 40.800 -0.150 0.000 0.955 209 D HN 0.503 nan 8.370 nan 0.000 0.465 210 W N 1.243 122.523 121.300 -0.032 0.000 2.379 210 W HA 0.029 4.689 4.660 0.000 0.000 0.307 210 W C 2.409 178.868 176.519 -0.099 0.000 1.200 210 W CA 0.159 57.481 57.345 -0.039 0.000 1.297 210 W CB -1.090 28.375 29.460 0.009 0.000 1.140 210 W HN 0.023 nan 8.180 nan 0.000 0.507 211 L N 0.231 121.493 121.223 0.066 0.000 2.046 211 L HA -0.221 4.119 4.340 0.000 0.000 0.208 211 L C 2.423 179.292 176.870 -0.003 0.000 1.077 211 L CA 1.435 56.240 54.840 -0.058 0.000 0.747 211 L CB -0.804 41.144 42.059 -0.186 0.000 0.896 211 L HN -0.103 nan 8.230 nan 0.000 0.432 212 K N -0.174 120.246 120.400 0.033 0.000 2.147 212 K HA -0.102 4.218 4.320 0.000 0.000 0.205 212 K C 1.794 178.403 176.600 0.015 0.000 1.049 212 K CA 1.197 57.509 56.287 0.041 0.000 0.936 212 K CB -0.324 32.184 32.500 0.013 0.000 0.722 212 K HN 0.386 nan 8.250 nan 0.000 0.446 213 G N 1.081 109.897 108.800 0.027 0.000 3.088 213 G HA2 -0.109 3.851 3.960 0.000 0.000 0.212 213 G HA3 -0.109 3.851 3.960 0.000 0.000 0.212 213 G C 0.141 175.004 174.900 -0.062 0.000 1.173 213 G CA -0.384 44.722 45.100 0.010 0.000 0.779 213 G HN 0.176 nan 8.290 nan 0.000 0.540 214 N N 0.844 119.493 118.700 -0.085 0.000 2.458 214 N HA 0.084 4.824 4.740 0.000 0.000 0.258 214 N C 1.586 176.976 175.510 -0.200 0.000 1.219 214 N CA 0.950 53.902 53.050 -0.164 0.000 0.902 214 N CB 1.050 39.445 38.487 -0.154 0.000 1.076 214 N HN 0.032 nan 8.380 nan 0.000 0.455 215 T N -1.951 112.422 114.554 -0.303 0.000 3.054 215 T HA 0.020 4.370 4.350 0.000 0.000 0.255 215 T C 1.226 175.810 174.700 -0.193 0.000 1.035 215 T CA 0.602 62.536 62.100 -0.276 0.000 0.941 215 T CB -0.432 68.167 68.868 -0.448 0.000 1.026 215 T HN 0.546 nan 8.240 nan 0.000 0.533 216 T N -2.018 112.425 114.554 -0.185 0.000 3.069 216 T HA 0.368 4.718 4.350 0.000 0.000 0.252 216 T C 1.567 176.171 174.700 -0.161 0.000 1.053 216 T CA 0.294 62.312 62.100 -0.138 0.000 0.964 216 T CB 0.037 68.824 68.868 -0.135 0.000 1.005 216 T HN 0.373 nan 8.240 nan 0.000 0.532 217 G N 0.999 109.690 108.800 -0.181 0.000 3.805 217 G HA2 0.184 4.144 3.960 0.000 0.000 0.290 217 G HA3 0.184 4.144 3.960 0.000 0.000 0.290 217 G C 0.827 175.608 174.900 -0.198 0.000 1.077 217 G CA -0.517 44.476 45.100 -0.178 0.000 0.852 217 G HN 0.269 nan 8.290 nan 0.000 0.531 218 N N 0.890 119.409 118.700 -0.301 0.000 2.381 218 N HA -0.059 4.681 4.740 0.000 0.000 0.182 218 N C 0.995 176.261 175.510 -0.406 0.000 1.025 218 N CA 0.799 53.619 53.050 -0.384 0.000 0.888 218 N CB 0.029 38.215 38.487 -0.501 0.000 0.965 218 N HN 0.416 nan 8.380 nan 0.000 0.438 219 H N -0.481 118.560 119.070 -0.048 0.000 2.549 219 H HA 0.293 4.849 4.556 0.000 0.000 0.279 219 H C 1.071 176.368 175.328 -0.052 0.000 1.018 219 H CA -0.078 55.943 56.048 -0.044 0.000 1.175 219 H CB 0.957 30.700 29.762 -0.032 0.000 1.485 219 H HN 0.202 nan 8.280 nan 0.000 0.543 220 R N -0.193 120.301 120.500 -0.009 0.000 1.888 220 R HA 0.318 4.658 4.340 0.000 0.000 0.123 220 R C 1.872 178.145 176.300 -0.045 0.000 1.949 220 R CA -0.575 55.506 56.100 -0.033 0.000 1.713 220 R CB 0.131 30.387 30.300 -0.073 0.000 1.367 220 R HN -0.052 nan 8.270 nan 0.000 0.489 221 I N 1.547 122.081 120.570 -0.059 0.000 2.286 221 I HA -0.208 3.962 4.170 0.000 0.000 0.248 221 I C 2.442 178.532 176.117 -0.045 0.000 1.115 221 I CA 1.315 62.590 61.300 -0.041 0.000 1.392 221 I CB -0.263 37.718 38.000 -0.031 0.000 1.065 221 I HN 0.259 nan 8.210 nan 0.000 0.418 222 R N 0.722 121.186 120.500 -0.059 0.000 2.152 222 R HA -0.085 4.255 4.340 0.000 0.000 0.232 222 R C 2.184 178.437 176.300 -0.079 0.000 1.117 222 R CA 1.236 57.298 56.100 -0.063 0.000 0.981 222 R CB -0.301 29.953 30.300 -0.077 0.000 0.870 222 R HN 0.334 nan 8.270 nan 0.000 0.451 223 A N 0.351 123.131 122.820 -0.066 0.000 2.206 223 A HA 0.139 4.460 4.320 0.000 0.000 0.211 223 A C 1.933 179.472 177.584 -0.075 0.000 1.158 223 A CA 1.044 53.048 52.037 -0.054 0.000 0.761 223 A CB -0.052 18.947 19.000 -0.002 0.000 0.801 223 A HN 0.343 nan 8.150 nan 0.000 0.473 224 A N -0.452 122.316 122.820 -0.086 0.000 2.115 224 A HA 0.444 4.764 4.320 0.000 0.000 0.211 224 A C 1.031 178.504 177.584 -0.186 0.000 1.169 224 A CA 0.886 52.862 52.037 -0.101 0.000 0.787 224 A CB -0.419 18.546 19.000 -0.059 0.000 0.858 224 A HN 0.923 nan 8.150 nan 0.000 0.474 225 V N -3.636 116.134 119.914 -0.240 0.000 2.994 225 V HA 0.660 4.780 4.120 0.000 0.000 0.318 225 V C -3.009 172.745 176.094 -0.567 0.000 1.085 225 V CA -2.629 59.369 62.300 -0.504 0.000 0.998 225 V CB 0.813 32.417 31.823 -0.365 0.000 1.063 225 V HN 0.051 nan 8.190 nan 0.000 0.447 226 P HA 0.402 nan 4.420 nan 0.000 0.274 226 P C 0.280 177.357 177.300 -0.372 0.000 1.260 226 P CA 0.073 62.772 63.100 -0.668 0.000 0.793 226 P CB 0.633 31.804 31.700 -0.881 0.000 1.048 227 A N 0.732 123.454 122.820 -0.164 0.000 2.275 227 A HA -0.014 4.306 4.320 0.000 0.000 0.212 227 A C 1.061 178.681 177.584 0.061 0.000 1.201 227 A CA 0.548 52.562 52.037 -0.039 0.000 0.843 227 A CB -0.745 18.238 19.000 -0.029 0.000 0.873 227 A HN 0.620 nan 8.150 nan 0.000 0.492 228 D N -2.025 118.463 120.400 0.148 0.000 2.369 228 D HA -0.003 4.637 4.640 0.000 0.000 0.211 228 D C -0.640 175.927 176.300 0.444 0.000 1.077 228 D CA -0.247 53.910 54.000 0.261 0.000 0.842 228 D CB -0.148 40.807 40.800 0.259 0.000 0.947 228 D HN 0.363 nan 8.370 nan 0.000 0.509 229 W N 2.140 123.472 121.300 0.055 0.000 2.291 229 W HA 0.638 5.298 4.660 0.000 0.000 0.312 229 W C 0.144 176.743 176.519 0.134 0.000 1.061 229 W CA -2.039 55.364 57.345 0.097 0.000 1.296 229 W CB 0.614 30.123 29.460 0.081 0.000 1.223 229 W HN -0.079 nan 8.180 nan 0.000 0.421 230 A N 3.255 126.293 122.820 0.364 0.000 2.524 230 A HA 0.485 4.805 4.320 0.000 0.000 0.250 230 A C -0.382 177.552 177.584 0.583 0.000 1.078 230 A CA 0.090 52.309 52.037 0.304 0.000 0.761 230 A CB 0.118 19.150 19.000 0.054 0.000 1.012 230 A HN 0.457 nan 8.150 nan 0.000 0.500 231 V N 1.893 122.054 119.914 0.411 0.000 2.841 231 V HA 0.766 4.886 4.120 0.000 0.000 0.310 231 V C 0.465 176.734 176.094 0.291 0.000 1.090 231 V CA -0.028 62.501 62.300 0.381 0.000 0.930 231 V CB 2.353 34.297 31.823 0.201 0.000 1.014 231 V HN 1.304 nan 8.190 nan 0.000 0.425 232 G N 2.416 111.382 108.800 0.278 0.000 2.617 232 G HA2 0.779 4.739 3.960 0.000 0.000 0.306 232 G HA3 0.779 4.739 3.960 0.000 0.000 0.306 232 G C -1.658 173.265 174.900 0.038 0.000 1.360 232 G CA -0.304 44.885 45.100 0.148 0.000 0.983 232 G HN 0.780 nan 8.290 nan 0.000 0.496 233 D N 0.040 120.418 120.400 -0.037 0.000 2.643 233 D HA 0.635 5.275 4.640 0.000 0.000 0.283 233 D C -1.368 174.795 176.300 -0.229 0.000 1.242 233 D CA -0.878 53.061 54.000 -0.102 0.000 0.863 233 D CB 2.552 43.283 40.800 -0.114 0.000 1.382 233 D HN 0.339 nan 8.370 nan 0.000 0.444 234 K N 0.402 120.518 120.400 -0.473 0.000 2.565 234 K HA 0.404 4.725 4.320 0.000 0.000 0.249 234 K C -0.974 175.205 176.600 -0.702 0.000 0.958 234 K CA -0.318 55.605 56.287 -0.606 0.000 0.806 234 K CB 1.484 33.544 32.500 -0.734 0.000 1.194 234 K HN 0.601 nan 8.250 nan 0.000 0.434 235 T N -0.059 114.230 114.554 -0.442 0.000 2.874 235 T HA 0.797 5.147 4.350 0.000 0.000 0.281 235 T C 0.340 174.840 174.700 -0.334 0.000 0.994 235 T CA -0.694 61.180 62.100 -0.377 0.000 1.015 235 T CB 1.568 70.268 68.868 -0.280 0.000 1.028 235 T HN 0.588 nan 8.240 nan 0.000 0.523 236 G N 0.376 108.992 108.800 -0.307 0.000 2.732 236 G HA2 0.564 4.524 3.960 0.000 0.000 0.295 236 G HA3 0.564 4.524 3.960 0.000 0.000 0.295 236 G C -1.092 173.669 174.900 -0.231 0.000 1.456 236 G CA -0.768 44.206 45.100 -0.211 0.000 1.050 236 G HN 0.837 nan 8.290 nan 0.000 0.525 237 T N 1.491 115.920 114.554 -0.209 0.000 3.031 237 T HA 0.216 4.566 4.350 0.000 0.000 0.305 237 T C 0.392 174.996 174.700 -0.160 0.000 0.985 237 T CA -0.376 61.559 62.100 -0.275 0.000 1.008 237 T CB 1.406 70.046 68.868 -0.381 0.000 1.005 237 T HN 0.512 nan 8.240 nan 0.000 0.444 238 c N 1.661 120.202 118.600 -0.098 0.000 2.533 238 c HA 0.414 4.984 4.570 0.000 0.000 0.272 238 c C 2.319 176.415 174.090 0.010 0.000 1.371 238 c CA 0.734 57.062 56.329 -0.002 0.000 1.758 238 c CB -1.110 41.440 42.510 0.067 0.000 1.972 238 c HN 1.263 nan 8.230 nan 0.000 0.522 239 G N 0.447 109.232 108.800 -0.025 0.000 2.205 239 G HA2 -0.212 3.748 3.960 0.000 0.000 0.261 239 G HA3 -0.212 3.748 3.960 0.000 0.000 0.261 239 G C 0.193 175.140 174.900 0.080 0.000 0.980 239 G CA 0.855 45.974 45.100 0.032 0.000 0.632 239 G HN 1.204 nan 8.290 nan 0.000 0.533 240 V N -5.481 114.499 119.914 0.109 0.000 3.114 240 V HA 0.782 4.902 4.120 0.000 0.000 0.308 240 V C 0.666 176.897 176.094 0.228 0.000 1.168 240 V CA -0.885 61.480 62.300 0.107 0.000 1.015 240 V CB 1.412 33.309 31.823 0.122 0.000 1.050 240 V HN 1.176 nan 8.190 nan 0.000 0.433 241 Y N 1.305 121.658 120.300 0.089 0.000 3.491 241 Y HA -0.125 4.425 4.550 0.000 0.000 0.215 241 Y C 1.734 177.733 175.900 0.166 0.000 1.219 241 Y CA 1.585 59.745 58.100 0.101 0.000 1.485 241 Y CB -1.412 37.099 38.460 0.085 0.000 1.450 241 Y HN 1.937 nan 8.280 nan 0.000 0.603 242 G N 0.395 109.360 108.800 0.276 0.000 2.439 242 G HA2 -0.325 3.635 3.960 0.000 0.000 0.305 242 G HA3 -0.325 3.635 3.960 0.000 0.000 0.305 242 G C 0.196 175.348 174.900 0.421 0.000 0.966 242 G CA 0.881 46.223 45.100 0.403 0.000 0.890 242 G HN 0.536 nan 8.290 nan 0.000 0.513 243 T N 0.465 115.192 114.554 0.289 0.000 2.728 243 T HA 0.697 5.047 4.350 0.000 0.000 0.296 243 T C 0.410 175.131 174.700 0.035 0.000 0.940 243 T CA 0.534 62.760 62.100 0.209 0.000 1.013 243 T CB 1.599 70.595 68.868 0.213 0.000 0.912 243 T HN 1.393 nan 8.240 nan 0.000 0.484 244 A N 4.257 127.063 122.820 -0.024 0.000 2.609 244 A HA 0.898 5.218 4.320 0.000 0.000 0.291 244 A C -0.833 176.612 177.584 -0.233 0.000 1.096 244 A CA -1.138 50.779 52.037 -0.201 0.000 0.684 244 A CB 1.670 20.491 19.000 -0.300 0.000 1.282 244 A HN 0.905 nan 8.150 nan 0.000 0.412 245 N N -0.265 118.220 118.700 -0.358 0.000 3.339 245 N HA 0.679 5.419 4.740 0.000 0.000 0.275 245 N C -1.762 173.445 175.510 -0.505 0.000 1.514 245 N CA -0.329 52.370 53.050 -0.585 0.000 0.879 245 N CB 1.379 39.085 38.487 -1.302 0.000 1.557 245 N HN 0.658 nan 8.380 nan 0.000 0.524 246 D N -2.467 117.610 120.400 -0.539 0.000 2.738 246 D HA 0.341 4.981 4.640 0.000 0.000 0.229 246 D C -2.053 174.151 176.300 -0.161 0.000 1.200 246 D CA -0.398 53.379 54.000 -0.372 0.000 0.746 246 D CB 0.820 41.472 40.800 -0.246 0.000 1.597 246 D HN 0.592 nan 8.370 nan 0.000 0.471 247 Y N 0.781 121.047 120.300 -0.056 0.000 2.477 247 Y HA 0.975 5.525 4.550 0.000 0.000 0.347 247 Y C -0.980 174.905 175.900 -0.025 0.000 0.981 247 Y CA -1.204 56.918 58.100 0.036 0.000 1.033 247 Y CB 1.334 39.891 38.460 0.163 0.000 1.245 247 Y HN 0.566 nan 8.280 nan 0.000 0.455 248 A N 1.424 124.377 122.820 0.220 0.000 2.602 248 A HA 0.848 5.168 4.320 0.000 0.000 0.290 248 A C -2.126 175.456 177.584 -0.003 0.000 1.114 248 A CA -0.866 51.226 52.037 0.091 0.000 0.683 248 A CB 1.461 20.472 19.000 0.019 0.000 1.281 248 A HN 0.822 nan 8.150 nan 0.000 0.416 249 V N 0.615 120.455 119.914 -0.124 0.000 2.531 249 V HA 0.594 4.714 4.120 0.000 0.000 0.301 249 V C -0.625 175.126 176.094 -0.571 0.000 1.034 249 V CA -0.526 61.531 62.300 -0.404 0.000 0.865 249 V CB 1.394 32.895 31.823 -0.538 0.000 0.995 249 V HN 0.747 nan 8.190 nan 0.000 0.424 250 V N 3.066 122.662 119.914 -0.531 0.000 2.628 250 V HA 0.490 4.610 4.120 0.000 0.000 0.306 250 V C -0.847 174.990 176.094 -0.427 0.000 1.045 250 V CA -0.610 61.528 62.300 -0.269 0.000 0.905 250 V CB 2.496 34.345 31.823 0.043 0.000 0.997 250 V HN 0.886 nan 8.190 nan 0.000 0.436 251 W N 4.095 125.422 121.300 0.044 0.000 2.374 251 W HA 0.379 5.039 4.660 0.000 0.000 0.302 251 W C -2.546 173.836 176.519 -0.229 0.000 0.942 251 W CA -1.823 55.484 57.345 -0.064 0.000 1.666 251 W CB 1.155 30.596 29.460 -0.031 0.000 1.593 251 W HN 0.428 nan 8.180 nan 0.000 0.412 255 G N 4.358 113.066 108.800 -0.153 0.000 2.207 255 G HA2 -0.034 3.926 3.960 0.000 0.000 0.216 255 G HA3 -0.034 3.926 3.960 0.000 0.000 0.216 255 G C -0.256 174.579 174.900 -0.107 0.000 1.053 255 G CA 0.381 45.419 45.100 -0.103 0.000 0.764 255 G HN 1.335 nan 8.290 nan 0.000 0.495 256 R N -2.173 118.258 120.500 -0.115 0.000 2.828 256 R HA 0.724 5.064 4.340 0.000 0.000 0.280 256 R C 0.121 176.378 176.300 -0.072 0.000 1.020 256 R CA -0.578 55.464 56.100 -0.098 0.000 0.855 256 R CB 0.069 30.290 30.300 -0.133 0.000 1.278 256 R HN 1.434 nan 8.270 nan 0.000 0.495 257 A N 1.618 124.408 122.820 -0.051 0.000 2.507 257 A HA 0.409 4.729 4.320 0.000 0.000 0.235 257 A C -2.055 175.481 177.584 -0.079 0.000 1.070 257 A CA -0.822 51.198 52.037 -0.029 0.000 0.768 257 A CB -0.496 18.488 19.000 -0.025 0.000 1.011 257 A HN 0.518 nan 8.150 nan 0.000 0.502 258 P HA 0.240 nan 4.420 nan 0.000 0.268 258 P C -0.790 176.353 177.300 -0.262 0.000 1.208 258 P CA 0.435 63.341 63.100 -0.323 0.000 0.777 258 P CB 0.352 31.815 31.700 -0.394 0.000 0.875 259 I N 1.408 121.787 120.570 -0.319 0.000 2.466 259 I HA 0.268 4.438 4.170 0.000 0.000 0.289 259 I C -0.679 175.317 176.117 -0.201 0.000 1.026 259 I CA -1.003 60.181 61.300 -0.193 0.000 1.078 259 I CB 2.059 39.987 38.000 -0.120 0.000 1.249 259 I HN -0.060 nan 8.210 nan 0.000 0.429 260 V N 7.253 127.092 119.914 -0.125 0.000 2.398 260 V HA 0.584 4.704 4.120 0.000 0.000 0.286 260 V C -0.151 175.939 176.094 -0.007 0.000 1.026 260 V CA -0.560 61.698 62.300 -0.071 0.000 0.868 260 V CB 1.521 33.329 31.823 -0.026 0.000 0.982 260 V HN 0.577 nan 8.190 nan 0.000 0.443 261 L N 2.579 123.822 121.223 0.032 0.000 2.469 261 L HA 1.111 5.451 4.340 0.000 0.000 0.256 261 L C -0.794 176.169 176.870 0.155 0.000 1.006 261 L CA -0.855 54.029 54.840 0.074 0.000 0.832 261 L CB 2.399 44.476 42.059 0.030 0.000 1.421 261 L HN 0.620 nan 8.230 nan 0.000 0.410 262 A N 1.827 124.767 122.820 0.200 0.000 2.398 262 A HA 0.812 5.132 4.320 0.000 0.000 0.301 262 A C -1.257 176.471 177.584 0.241 0.000 1.041 262 A CA -0.564 51.655 52.037 0.304 0.000 0.711 262 A CB 2.046 21.302 19.000 0.426 0.000 1.240 262 A HN 0.548 nan 8.150 nan 0.000 0.420 263 V N 3.001 123.020 119.914 0.175 0.000 2.444 263 V HA 0.506 4.626 4.120 0.000 0.000 0.294 263 V C -1.392 174.668 176.094 -0.056 0.000 1.022 263 V CA -0.361 61.969 62.300 0.049 0.000 0.850 263 V CB 0.997 32.808 31.823 -0.019 0.000 0.992 263 V HN 0.781 nan 8.190 nan 0.000 0.426 264 Y N 2.381 122.489 120.300 -0.321 0.000 2.462 264 Y HA 0.733 5.283 4.550 0.000 0.000 0.346 264 Y C 0.532 176.138 175.900 -0.491 0.000 0.976 264 Y CA -0.684 57.166 58.100 -0.416 0.000 1.044 264 Y CB 2.510 40.609 38.460 -0.601 0.000 1.230 264 Y HN 0.736 nan 8.280 nan 0.000 0.455 265 T N 1.029 115.539 114.554 -0.073 0.000 2.901 265 T HA 0.967 5.317 4.350 0.000 0.000 0.293 265 T C -0.906 174.009 174.700 0.358 0.000 1.084 265 T CA -1.040 61.113 62.100 0.087 0.000 1.008 265 T CB 2.726 71.491 68.868 -0.172 0.000 1.170 265 T HN 0.857 nan 8.240 nan 0.000 0.509 266 R N 0.033 120.822 120.500 0.482 0.000 2.712 266 R HA 0.804 5.144 4.340 0.000 0.000 0.272 266 R C -1.834 174.781 176.300 0.524 0.000 1.032 266 R CA -1.270 55.109 56.100 0.465 0.000 0.874 266 R CB 1.041 31.562 30.300 0.370 0.000 1.256 266 R HN 1.029 nan 8.270 nan 0.000 0.468 267 A N 1.087 124.146 122.820 0.398 0.000 2.527 267 A HA 0.713 5.033 4.320 0.000 0.000 0.293 267 A C -2.330 175.399 177.584 0.241 0.000 1.117 267 A CA -1.733 50.452 52.037 0.246 0.000 0.723 267 A CB 1.781 20.839 19.000 0.096 0.000 1.313 267 A HN 0.677 nan 8.150 nan 0.000 0.411 268 P HA -0.032 nan 4.420 nan 0.000 0.222 268 P C -0.275 177.175 177.300 0.252 0.000 1.153 268 P CA 0.733 63.938 63.100 0.176 0.000 0.798 268 P CB 0.094 31.843 31.700 0.081 0.000 0.796 269 N N 0.889 119.655 118.700 0.111 0.000 2.438 269 N HA 0.059 4.799 4.740 0.000 0.000 0.282 269 N C 1.091 176.384 175.510 -0.362 0.000 1.037 269 N CA -0.292 52.732 53.050 -0.044 0.000 0.942 269 N CB 2.076 40.522 38.487 -0.068 0.000 1.136 269 N HN 0.037 nan 8.380 nan 0.000 0.481 270 K N 1.671 121.565 120.400 -0.843 0.000 2.034 270 K HA -0.189 4.131 4.320 0.000 0.000 0.214 270 K C 0.131 176.396 176.600 -0.558 0.000 1.051 270 K CA 1.633 57.084 56.287 -1.394 0.000 0.931 270 K CB 0.144 32.126 32.500 -0.863 0.000 0.715 270 K HN 0.413 nan 8.250 nan 0.000 0.446 271 D N 1.229 121.449 120.400 -0.299 0.000 2.378 271 D HA -0.043 4.597 4.640 0.000 0.000 0.227 271 D C -0.296 175.946 176.300 -0.097 0.000 1.012 271 D CA 0.492 54.402 54.000 -0.149 0.000 0.905 271 D CB -0.245 40.496 40.800 -0.099 0.000 0.895 271 D HN 0.230 nan 8.370 nan 0.000 0.532 272 D N 1.737 122.071 120.400 -0.110 0.000 2.455 272 D HA 0.013 4.653 4.640 0.000 0.000 0.241 272 D C 0.760 177.079 176.300 0.033 0.000 1.138 272 D CA 0.415 54.386 54.000 -0.048 0.000 0.877 272 D CB 0.919 41.689 40.800 -0.051 0.000 1.187 272 D HN -0.165 nan 8.370 nan 0.000 0.451 273 K N 2.109 122.537 120.400 0.048 0.000 2.098 273 K HA 0.174 4.494 4.320 0.000 0.000 0.257 273 K C 0.684 177.423 176.600 0.232 0.000 0.999 273 K CA -0.544 55.804 56.287 0.102 0.000 0.924 273 K CB 0.925 33.429 32.500 0.008 0.000 1.028 273 K HN 0.597 nan 8.250 nan 0.000 0.466 274 H N -1.540 117.642 119.070 0.187 0.000 2.497 274 H HA 0.431 4.987 4.556 0.000 0.000 0.331 274 H C -0.782 174.650 175.328 0.174 0.000 1.457 274 H CA -0.643 55.546 56.048 0.235 0.000 1.459 274 H CB 1.208 31.028 29.762 0.097 0.000 1.728 274 H HN 0.359 nan 8.280 nan 0.000 0.691 275 S N -0.715 114.999 115.700 0.023 0.000 2.720 275 S HA 0.151 4.621 4.470 0.000 0.000 0.278 275 S C 0.282 174.861 174.600 -0.035 0.000 1.172 275 S CA -0.678 57.478 58.200 -0.073 0.000 1.019 275 S CB 1.120 64.329 63.200 0.014 0.000 1.049 275 S HN 0.691 nan 8.310 nan 0.000 0.483 276 E N 2.944 123.136 120.200 -0.013 0.000 2.208 276 E HA -0.061 4.289 4.350 0.000 0.000 0.193 276 E C 2.055 178.648 176.600 -0.011 0.000 0.988 276 E CA 0.995 57.412 56.400 0.028 0.000 0.828 276 E CB -0.006 29.735 29.700 0.068 0.000 0.763 276 E HN 0.750 nan 8.360 nan 0.000 0.478 277 A N 1.005 123.807 122.820 -0.030 0.000 1.930 277 A HA -0.119 4.201 4.320 0.000 0.000 0.217 277 A C 2.468 180.030 177.584 -0.036 0.000 1.175 277 A CA 0.916 52.936 52.037 -0.028 0.000 0.627 277 A CB -0.493 18.490 19.000 -0.028 0.000 0.815 277 A HN 0.099 nan 8.150 nan 0.000 0.443 278 V N 0.298 120.174 119.914 -0.063 0.000 2.358 278 V HA -0.254 3.866 4.120 0.000 0.000 0.246 278 V C 2.400 178.440 176.094 -0.089 0.000 1.047 278 V CA 1.998 64.239 62.300 -0.099 0.000 1.035 278 V CB -0.616 31.046 31.823 -0.268 0.000 0.658 278 V HN 0.582 nan 8.190 nan 0.000 0.452 279 I N 0.277 120.789 120.570 -0.097 0.000 2.315 279 I HA -0.213 3.958 4.170 0.000 0.000 0.248 279 I C 2.633 178.727 176.117 -0.038 0.000 1.117 279 I CA 1.327 62.582 61.300 -0.076 0.000 1.404 279 I CB -0.589 37.357 38.000 -0.090 0.000 1.071 279 I HN 0.294 nan 8.210 nan 0.000 0.419 280 A N 0.992 123.793 122.820 -0.031 0.000 1.858 280 A HA -0.153 4.167 4.320 0.000 0.000 0.216 280 A C 2.599 180.170 177.584 -0.021 0.000 1.190 280 A CA 1.847 53.870 52.037 -0.023 0.000 0.617 280 A CB -0.944 18.046 19.000 -0.017 0.000 0.827 280 A HN 0.401 nan 8.150 nan 0.000 0.443 281 A N -0.091 122.715 122.820 -0.023 0.000 1.892 281 A HA 0.063 4.383 4.320 0.000 0.000 0.218 281 A C 2.521 180.099 177.584 -0.009 0.000 1.188 281 A CA 2.492 54.513 52.037 -0.027 0.000 0.631 281 A CB -1.119 17.864 19.000 -0.028 0.000 0.822 281 A HN 1.155 nan 8.150 nan 0.000 0.447 282 A N -0.391 122.451 122.820 0.037 0.000 1.933 282 A HA 0.169 4.489 4.320 0.000 0.000 0.218 282 A C 2.475 180.159 177.584 0.167 0.000 1.175 282 A CA 2.077 54.209 52.037 0.159 0.000 0.628 282 A CB -0.926 18.161 19.000 0.145 0.000 0.814 282 A HN 1.106 nan 8.150 nan 0.000 0.444 283 A N -0.192 122.671 122.820 0.072 0.000 1.969 283 A HA -0.105 4.215 4.320 0.000 0.000 0.218 283 A C 2.203 179.813 177.584 0.043 0.000 1.169 283 A CA 1.330 53.401 52.037 0.057 0.000 0.635 283 A CB -0.393 18.617 19.000 0.017 0.000 0.810 283 A HN 0.570 nan 8.150 nan 0.000 0.445 284 R N -0.237 120.268 120.500 0.009 0.000 2.073 284 R HA -0.050 4.291 4.340 0.000 0.000 0.234 284 R C 2.008 178.293 176.300 -0.025 0.000 1.134 284 R CA 1.562 57.650 56.100 -0.020 0.000 0.952 284 R CB -0.577 29.694 30.300 -0.048 0.000 0.850 284 R HN 0.504 nan 8.270 nan 0.000 0.433 285 L N 0.250 121.438 121.223 -0.057 0.000 2.027 285 L HA -0.116 4.224 4.340 0.000 0.000 0.206 285 L C 2.784 179.663 176.870 0.015 0.000 1.074 285 L CA 1.266 56.013 54.840 -0.155 0.000 0.745 285 L CB -0.833 40.897 42.059 -0.547 0.000 0.898 285 L HN 0.235 nan 8.230 nan 0.000 0.433 286 A N 0.302 123.247 122.820 0.209 0.000 1.892 286 A HA -0.230 4.090 4.320 0.000 0.000 0.218 286 A C 2.217 179.859 177.584 0.097 0.000 1.188 286 A CA 1.800 53.975 52.037 0.230 0.000 0.631 286 A CB -0.760 18.350 19.000 0.184 0.000 0.822 286 A HN 0.270 nan 8.150 nan 0.000 0.447 287 L N -0.536 120.731 121.223 0.073 0.000 2.046 287 L HA -0.148 4.192 4.340 0.000 0.000 0.208 287 L C 2.377 179.280 176.870 0.054 0.000 1.077 287 L CA 2.302 57.183 54.840 0.069 0.000 0.747 287 L CB -0.960 41.151 42.059 0.086 0.000 0.896 287 L HN 0.485 nan 8.230 nan 0.000 0.432 288 E N -0.607 119.610 120.200 0.029 0.000 2.023 288 E HA -0.188 4.163 4.350 0.000 0.000 0.196 288 E C 2.174 178.780 176.600 0.011 0.000 1.003 288 E CA 1.487 57.891 56.400 0.007 0.000 0.809 288 E CB -0.832 28.845 29.700 -0.038 0.000 0.755 288 E HN 0.430 nan 8.360 nan 0.000 0.449 289 G N -0.041 108.770 108.800 0.017 0.000 2.549 289 G HA2 -0.234 3.726 3.960 0.000 0.000 0.222 289 G HA3 -0.234 3.726 3.960 0.000 0.000 0.222 289 G C 1.185 176.099 174.900 0.022 0.000 1.100 289 G CA 0.827 45.944 45.100 0.030 0.000 0.739 289 G HN 0.253 nan 8.290 nan 0.000 0.577 290 L N -0.163 121.072 121.223 0.019 0.000 2.607 290 L HA 0.277 4.618 4.340 0.000 0.000 0.228 290 L C 1.970 178.845 176.870 0.008 0.000 1.123 290 L CA 0.307 55.150 54.840 0.005 0.000 0.890 290 L CB 0.116 42.172 42.059 -0.004 0.000 1.103 290 L HN 0.319 nan 8.230 nan 0.000 0.468 291 G N 0.445 109.254 108.800 0.016 0.000 2.153 291 G HA2 -0.251 3.709 3.960 0.000 0.000 0.252 291 G HA3 -0.251 3.709 3.960 0.000 0.000 0.252 291 G C 0.280 175.198 174.900 0.030 0.000 0.994 291 G CA 0.368 45.479 45.100 0.017 0.000 0.698 291 G HN 0.152 nan 8.290 nan 0.000 0.521 292 V N 0.000 119.943 119.914 0.048 0.000 2.409 292 V HA 0.000 4.120 4.120 0.000 0.000 0.244 292 V CA 0.000 62.352 62.300 0.086 0.000 1.235 292 V CB 0.000 31.880 31.823 0.094 0.000 1.184 292 V HN 0.000 nan 8.190 nan 0.000 0.556