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 1pji_1_A DATA FIRST_RESID 1 DATA SEQUENCE PELPEVETVR RELEKRIVGQ KIISIEATYP RMVLTGFEQL KKELTGKTIQ DATA SEQUENCE GISRRGKYLI FEIGDDFRLI SHLRMEGKYR LATLDAPREK HDHLTMKFAD DATA SEQUENCE GQLIYADVRK FGTWELISTD QVLPYFLKKK IGPEPTYEDF DEKLFREKLR DATA SEQUENCE KSTKKIKPYL LEQTLVAGLG NIYVDEVLWL AKIHPEKETN QLIESSIHLL DATA SEQUENCE HDSIIEILQK AIKLGGSSXX XXSALGSTGK MQNELQVYGK TGEKCSRCGA DATA SEQUENCE EIQKIKVAGR GTHFCPVCQQ K 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.326 177.300 0.043 0.000 1.155 1 P CA 0.000 63.125 63.100 0.041 0.000 0.800 1 P CB 0.000 31.728 31.700 0.047 0.000 0.726 2 E N 0.214 120.459 120.200 0.075 0.000 2.405 2 E HA 0.393 4.742 4.350 -0.002 0.000 0.249 2 E C 0.700 177.329 176.600 0.048 0.000 1.028 2 E CA -1.024 55.436 56.400 0.099 0.000 0.897 2 E CB 1.450 31.294 29.700 0.240 0.000 1.262 2 E HN 0.402 nan 8.360 nan 0.000 0.442 3 L N 1.359 122.584 121.223 0.004 0.000 2.021 3 L HA -0.168 4.171 4.340 -0.002 0.000 0.215 3 L C -0.995 175.823 176.870 -0.087 0.000 1.074 3 L CA 1.982 56.783 54.840 -0.064 0.000 0.760 3 L CB -0.693 41.300 42.059 -0.109 0.000 0.889 3 L HN 0.435 nan 8.230 nan 0.000 0.433 4 P HA -0.158 nan 4.420 nan 0.000 0.215 4 P C 1.089 178.367 177.300 -0.038 0.000 1.153 4 P CA 1.410 64.429 63.100 -0.136 0.000 0.853 4 P CB 0.057 31.596 31.700 -0.268 0.000 0.788 5 E N -0.843 119.371 120.200 0.024 0.000 2.106 5 E HA -0.097 4.252 4.350 -0.002 0.000 0.192 5 E C 2.000 178.613 176.600 0.021 0.000 0.984 5 E CA 0.823 57.245 56.400 0.038 0.000 0.806 5 E CB -1.279 28.459 29.700 0.063 0.000 0.750 5 E HN 0.028 nan 8.360 nan 0.000 0.458 6 V N 0.901 120.816 119.914 0.002 0.000 2.427 6 V HA -0.214 3.904 4.120 -0.002 0.000 0.248 6 V C 2.286 178.359 176.094 -0.035 0.000 1.051 6 V CA 1.846 64.140 62.300 -0.010 0.000 1.048 6 V CB -0.425 31.373 31.823 -0.043 0.000 0.666 6 V HN 0.211 nan 8.190 nan 0.000 0.456 7 E N 0.748 120.918 120.200 -0.051 0.000 2.110 7 E HA -0.182 4.166 4.350 -0.002 0.000 0.193 7 E C 2.128 178.698 176.600 -0.051 0.000 0.988 7 E CA 2.025 58.386 56.400 -0.065 0.000 0.804 7 E CB -0.499 29.154 29.700 -0.078 0.000 0.745 7 E HN 0.576 nan 8.360 nan 0.000 0.458 8 T N -0.194 114.341 114.554 -0.031 0.000 2.708 8 T HA -0.115 4.234 4.350 -0.002 0.000 0.266 8 T C 1.873 176.568 174.700 -0.009 0.000 1.037 8 T CA 1.423 63.513 62.100 -0.017 0.000 1.146 8 T CB -0.363 68.505 68.868 0.000 0.000 0.865 8 T HN 0.026 nan 8.240 nan 0.000 0.435 9 V N 1.479 121.396 119.914 0.005 0.000 2.343 9 V HA -0.153 3.966 4.120 -0.002 0.000 0.247 9 V C 2.655 178.720 176.094 -0.048 0.000 1.051 9 V CA 1.602 63.912 62.300 0.017 0.000 1.036 9 V CB -0.615 31.256 31.823 0.081 0.000 0.654 9 V HN 0.369 nan 8.190 nan 0.000 0.451 10 R N 0.129 120.579 120.500 -0.082 0.000 2.083 10 R HA -0.185 4.153 4.340 -0.002 0.000 0.237 10 R C 2.560 178.798 176.300 -0.105 0.000 1.137 10 R CA 1.825 57.843 56.100 -0.137 0.000 0.951 10 R CB -0.189 30.030 30.300 -0.135 0.000 0.851 10 R HN 0.447 nan 8.270 nan 0.000 0.434 11 R N 0.217 120.674 120.500 -0.071 0.000 2.081 11 R HA -0.124 4.215 4.340 -0.002 0.000 0.235 11 R C 2.286 178.561 176.300 -0.043 0.000 1.131 11 R CA 1.867 57.934 56.100 -0.055 0.000 0.960 11 R CB -0.214 30.060 30.300 -0.042 0.000 0.856 11 R HN 0.443 nan 8.270 nan 0.000 0.436 12 E N 0.713 120.894 120.200 -0.031 0.000 2.077 12 E HA -0.167 4.181 4.350 -0.002 0.000 0.193 12 E C 2.097 178.684 176.600 -0.022 0.000 0.989 12 E CA 0.990 57.381 56.400 -0.015 0.000 0.800 12 E CB -0.090 29.614 29.700 0.007 0.000 0.746 12 E HN 0.296 nan 8.360 nan 0.000 0.452 13 L N 0.845 122.045 121.223 -0.039 0.000 2.093 13 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 13 L C 2.678 179.518 176.870 -0.050 0.000 1.085 13 L CA 1.147 55.963 54.840 -0.039 0.000 0.755 13 L CB -0.348 41.661 42.059 -0.083 0.000 0.904 13 L HN 0.177 nan 8.230 nan 0.000 0.435 14 E N 0.888 121.047 120.200 -0.068 0.000 2.085 14 E HA -0.299 4.049 4.350 -0.002 0.000 0.194 14 E C 2.211 178.781 176.600 -0.049 0.000 0.994 14 E CA 1.447 57.810 56.400 -0.061 0.000 0.801 14 E CB 0.061 29.722 29.700 -0.066 0.000 0.743 14 E HN 0.313 nan 8.360 nan 0.000 0.453 15 K N -0.182 120.193 120.400 -0.042 0.000 2.228 15 K HA -0.060 4.259 4.320 -0.002 0.000 0.202 15 K C 2.030 178.605 176.600 -0.041 0.000 1.051 15 K CA 0.676 56.941 56.287 -0.036 0.000 0.960 15 K CB 0.221 32.704 32.500 -0.028 0.000 0.743 15 K HN 0.021 nan 8.250 nan 0.000 0.458 16 R N -0.040 120.432 120.500 -0.045 0.000 2.221 16 R HA 0.150 4.488 4.340 -0.002 0.000 0.195 16 R C 2.079 178.309 176.300 -0.117 0.000 0.956 16 R CA 0.715 56.779 56.100 -0.060 0.000 1.064 16 R CB 0.317 30.597 30.300 -0.032 0.000 1.049 16 R HN 0.310 nan 8.270 nan 0.000 0.534 17 I N -2.113 118.381 120.570 -0.127 0.000 4.057 17 I HA 0.223 4.392 4.170 -0.002 0.000 0.334 17 I C 0.171 176.174 176.117 -0.190 0.000 1.308 17 I CA -0.199 60.951 61.300 -0.251 0.000 1.125 17 I CB 0.666 38.524 38.000 -0.236 0.000 1.034 17 I HN -0.333 nan 8.210 nan 0.000 0.401 18 V N 3.869 123.724 119.914 -0.098 0.000 2.585 18 V HA 0.347 4.465 4.120 -0.002 0.000 0.296 18 V C 1.467 177.517 176.094 -0.072 0.000 1.035 18 V CA 1.326 63.590 62.300 -0.060 0.000 1.084 18 V CB 0.084 31.883 31.823 -0.041 0.000 0.953 18 V HN 0.773 nan 8.190 nan 0.000 0.483 19 G N 3.397 112.167 108.800 -0.050 0.000 2.194 19 G HA2 -0.179 3.779 3.960 -0.002 0.000 0.236 19 G HA3 -0.179 3.779 3.960 -0.002 0.000 0.236 19 G C 0.181 175.047 174.900 -0.056 0.000 0.987 19 G CA -0.220 44.854 45.100 -0.042 0.000 0.635 19 G HN 0.596 nan 8.290 nan 0.000 0.520 20 Q N 0.590 120.318 119.800 -0.120 0.000 2.288 20 Q HA 0.362 4.701 4.340 -0.002 0.000 0.254 20 Q C 0.126 176.153 176.000 0.045 0.000 0.932 20 Q CA -0.101 55.608 55.803 -0.156 0.000 0.902 20 Q CB 1.631 29.992 28.738 -0.629 0.000 1.203 20 Q HN 0.461 nan 8.270 nan 0.000 0.415 21 K N 3.389 123.867 120.400 0.130 0.000 2.227 21 K HA 0.283 4.601 4.320 -0.002 0.000 0.280 21 K C -0.453 176.328 176.600 0.302 0.000 1.041 21 K CA -0.427 55.965 56.287 0.174 0.000 0.905 21 K CB 0.538 33.103 32.500 0.107 0.000 1.068 21 K HN 0.533 nan 8.250 nan 0.000 0.470 22 I N 6.667 127.373 120.570 0.227 0.000 2.505 22 I HA -0.070 4.099 4.170 -0.002 0.000 0.287 22 I C 1.199 177.334 176.117 0.031 0.000 1.104 22 I CA -0.421 60.935 61.300 0.094 0.000 1.387 22 I CB 0.549 38.550 38.000 0.001 0.000 1.404 22 I HN 0.691 nan 8.210 nan 0.000 0.528 23 I N 3.914 124.483 120.570 -0.002 0.000 2.339 23 I HA -0.020 4.148 4.170 -0.002 0.000 0.245 23 I C 1.109 177.211 176.117 -0.025 0.000 1.096 23 I CA 1.128 62.431 61.300 0.004 0.000 1.408 23 I CB -0.765 37.246 38.000 0.019 0.000 1.092 23 I HN 0.696 nan 8.210 nan 0.000 0.423 24 S N -0.015 115.649 115.700 -0.060 0.000 2.588 24 S HA 0.720 5.189 4.470 -0.002 0.000 0.269 24 S C -0.949 173.620 174.600 -0.051 0.000 1.157 24 S CA -0.795 57.380 58.200 -0.042 0.000 0.824 24 S CB 2.316 65.506 63.200 -0.016 0.000 1.126 24 S HN 0.028 nan 8.310 nan 0.000 0.464 25 I N 1.035 121.610 120.570 0.007 0.000 2.569 25 I HA 0.521 4.689 4.170 -0.002 0.000 0.290 25 I C -0.761 175.485 176.117 0.215 0.000 1.088 25 I CA -0.483 60.869 61.300 0.087 0.000 1.047 25 I CB 2.239 40.297 38.000 0.097 0.000 1.237 25 I HN 0.746 nan 8.210 nan 0.000 0.421 26 E N 4.431 124.750 120.200 0.199 0.000 2.369 26 E HA 0.868 5.216 4.350 -0.002 0.000 0.270 26 E C -1.197 175.384 176.600 -0.031 0.000 0.909 26 E CA -1.119 55.379 56.400 0.164 0.000 0.775 26 E CB 2.985 32.717 29.700 0.054 0.000 1.270 26 E HN 0.630 nan 8.360 nan 0.000 0.445 27 A N 0.250 122.891 122.820 -0.298 0.000 2.486 27 A HA 0.539 4.858 4.320 -0.002 0.000 0.300 27 A C 0.109 177.506 177.584 -0.311 0.000 1.048 27 A CA -0.583 51.152 52.037 -0.504 0.000 0.696 27 A CB 1.418 19.657 19.000 -1.268 0.000 1.278 27 A HN 0.687 nan 8.150 nan 0.000 0.405 28 T N -2.357 112.103 114.554 -0.157 0.000 2.985 28 T HA 0.218 4.567 4.350 -0.002 0.000 0.254 28 T C 0.043 174.763 174.700 0.034 0.000 1.021 28 T CA 0.709 62.779 62.100 -0.051 0.000 0.957 28 T CB -0.174 68.696 68.868 0.002 0.000 1.047 28 T HN 0.657 nan 8.240 nan 0.000 0.511 29 Y N 2.802 122.991 120.300 -0.186 0.000 2.490 29 Y HA 0.339 4.887 4.550 -0.002 0.000 0.346 29 Y C -2.132 173.595 175.900 -0.290 0.000 1.023 29 Y CA -2.412 55.562 58.100 -0.210 0.000 1.142 29 Y CB 1.634 39.930 38.460 -0.272 0.000 1.126 29 Y HN -0.049 nan 8.280 nan 0.000 0.647 30 P HA -0.199 nan 4.420 nan 0.000 0.221 30 P C 0.861 177.933 177.300 -0.380 0.000 1.145 30 P CA 1.251 64.049 63.100 -0.502 0.000 0.795 30 P CB 0.259 31.713 31.700 -0.409 0.000 0.775 31 R N 0.265 120.388 120.500 -0.629 0.000 2.241 31 R HA -0.039 4.300 4.340 -0.002 0.000 0.224 31 R C 2.405 178.470 176.300 -0.392 0.000 1.101 31 R CA 1.398 57.184 56.100 -0.523 0.000 0.995 31 R CB -0.909 29.002 30.300 -0.649 0.000 0.870 31 R HN 0.412 nan 8.270 nan 0.000 0.463 32 M N -0.860 118.479 119.600 -0.434 0.000 2.619 32 M HA 0.081 4.559 4.480 -0.002 0.000 0.251 32 M C 0.244 176.529 176.300 -0.025 0.000 1.106 32 M CA 0.948 56.175 55.300 -0.121 0.000 1.086 32 M CB 0.349 32.948 32.600 -0.001 0.000 1.465 32 M HN -0.309 nan 8.290 nan 0.000 0.506 33 V N 3.117 123.023 119.914 -0.013 0.000 2.322 33 V HA 0.113 4.232 4.120 -0.002 0.000 0.258 33 V C 1.374 177.532 176.094 0.108 0.000 1.074 33 V CA -0.195 62.193 62.300 0.146 0.000 0.909 33 V CB 0.374 32.345 31.823 0.246 0.000 1.090 33 V HN 0.558 nan 8.190 nan 0.000 0.486 34 L N 3.364 124.660 121.223 0.123 0.000 2.265 34 L HA -0.098 4.240 4.340 -0.002 0.000 0.215 34 L C 2.259 179.178 176.870 0.082 0.000 1.117 34 L CA 1.638 56.533 54.840 0.092 0.000 0.782 34 L CB -0.574 41.554 42.059 0.115 0.000 0.914 34 L HN 0.838 nan 8.230 nan 0.000 0.441 35 T N -3.061 111.548 114.554 0.092 0.000 3.122 35 T HA 0.422 4.770 4.350 -0.002 0.000 0.250 35 T C 0.833 175.562 174.700 0.049 0.000 1.067 35 T CA 0.194 62.333 62.100 0.065 0.000 0.966 35 T CB 0.434 69.337 68.868 0.057 0.000 1.002 35 T HN 0.407 nan 8.240 nan 0.000 0.542 36 G N 1.002 109.840 108.800 0.063 0.000 3.434 36 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.686 36 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.686 36 G C -0.276 174.667 174.900 0.072 0.000 1.099 36 G CA -0.334 44.799 45.100 0.056 0.000 0.931 36 G HN 0.168 nan 8.290 nan 0.000 0.520 37 F N 1.944 121.883 119.950 -0.018 0.000 2.084 37 F HA 0.018 4.544 4.527 -0.002 0.000 0.296 37 F C 2.327 178.119 175.800 -0.014 0.000 1.111 37 F CA 2.303 60.296 58.000 -0.013 0.000 1.224 37 F CB 0.146 39.119 39.000 -0.045 0.000 0.991 37 F HN 0.513 nan 8.300 nan 0.000 0.471 38 E N 0.360 120.426 120.200 -0.225 0.000 2.160 38 E HA -0.245 4.103 4.350 -0.002 0.000 0.195 38 E C 2.040 178.469 176.600 -0.284 0.000 0.991 38 E CA 1.480 57.696 56.400 -0.307 0.000 0.810 38 E CB -0.437 29.220 29.700 -0.072 0.000 0.742 38 E HN 0.571 nan 8.360 nan 0.000 0.466 39 Q N 0.579 120.270 119.800 -0.183 0.000 2.079 39 Q HA -0.047 4.291 4.340 -0.002 0.000 0.200 39 Q C 2.312 178.186 176.000 -0.210 0.000 0.974 39 Q CA 0.734 56.450 55.803 -0.144 0.000 0.840 39 Q CB -0.293 28.401 28.738 -0.074 0.000 0.898 39 Q HN 0.262 nan 8.270 nan 0.000 0.430 40 L N 0.556 121.630 121.223 -0.247 0.000 2.056 40 L HA -0.190 4.148 4.340 -0.002 0.000 0.207 40 L C 2.297 178.960 176.870 -0.346 0.000 1.078 40 L CA 1.512 56.191 54.840 -0.268 0.000 0.749 40 L CB -0.194 41.786 42.059 -0.132 0.000 0.901 40 L HN 0.138 nan 8.230 nan 0.000 0.433 41 K N 0.211 120.304 120.400 -0.512 0.000 2.063 41 K HA -0.292 4.027 4.320 -0.002 0.000 0.208 41 K C 2.280 178.715 176.600 -0.276 0.000 1.048 41 K CA 1.988 58.000 56.287 -0.458 0.000 0.928 41 K CB -0.120 31.967 32.500 -0.688 0.000 0.713 41 K HN 0.291 nan 8.250 nan 0.000 0.442 42 K N 0.220 120.472 120.400 -0.247 0.000 2.103 42 K HA -0.110 4.209 4.320 -0.002 0.000 0.204 42 K C 1.768 178.280 176.600 -0.146 0.000 1.052 42 K CA 1.211 57.405 56.287 -0.156 0.000 0.945 42 K CB 0.175 32.605 32.500 -0.117 0.000 0.722 42 K HN 0.149 nan 8.250 nan 0.000 0.443 43 E N 0.600 120.669 120.200 -0.219 0.000 2.072 43 E HA -0.111 4.238 4.350 -0.002 0.000 0.190 43 E C 1.993 178.374 176.600 -0.364 0.000 0.982 43 E CA 0.934 57.158 56.400 -0.294 0.000 0.803 43 E CB 0.096 29.470 29.700 -0.544 0.000 0.755 43 E HN 0.375 nan 8.360 nan 0.000 0.453 44 L N 0.702 121.704 121.223 -0.368 0.000 2.477 44 L HA 0.071 4.410 4.340 -0.002 0.000 0.220 44 L C 0.882 177.675 176.870 -0.128 0.000 1.106 44 L CA 0.140 54.816 54.840 -0.273 0.000 0.851 44 L CB -0.138 41.744 42.059 -0.295 0.000 0.994 44 L HN -0.142 nan 8.230 nan 0.000 0.462 45 T N 0.941 115.426 114.554 -0.116 0.000 2.867 45 T HA 0.270 4.618 4.350 -0.002 0.000 0.297 45 T C 1.171 175.855 174.700 -0.026 0.000 0.989 45 T CA 1.067 63.127 62.100 -0.066 0.000 1.159 45 T CB 0.875 69.704 68.868 -0.066 0.000 0.928 45 T HN 0.590 nan 8.240 nan 0.000 0.538 46 G N 2.713 111.513 108.800 -0.001 0.000 2.195 46 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.246 46 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.246 46 G C 0.216 175.141 174.900 0.042 0.000 0.984 46 G CA -0.286 44.828 45.100 0.023 0.000 0.633 46 G HN 0.573 nan 8.290 nan 0.000 0.525 47 K N 0.956 121.383 120.400 0.044 0.000 2.098 47 K HA 0.649 4.967 4.320 -0.002 0.000 0.257 47 K C 0.101 176.751 176.600 0.084 0.000 0.999 47 K CA -0.139 56.191 56.287 0.072 0.000 0.924 47 K CB 0.931 33.486 32.500 0.092 0.000 1.028 47 K HN 0.125 nan 8.250 nan 0.000 0.466 48 T N 1.794 116.399 114.554 0.084 0.000 2.859 48 T HA 0.373 4.722 4.350 -0.002 0.000 0.281 48 T C 0.341 175.091 174.700 0.084 0.000 1.005 48 T CA -0.705 61.445 62.100 0.083 0.000 1.025 48 T CB 0.770 69.672 68.868 0.056 0.000 0.977 48 T HN 0.191 nan 8.240 nan 0.000 0.458 49 I N 4.118 124.741 120.570 0.089 0.000 2.436 49 I HA 0.095 4.263 4.170 -0.002 0.000 0.289 49 I C 1.365 177.512 176.117 0.049 0.000 1.083 49 I CA 0.089 61.442 61.300 0.088 0.000 1.372 49 I CB 1.002 39.065 38.000 0.105 0.000 1.408 49 I HN 0.672 nan 8.210 nan 0.000 0.516 50 Q N 4.689 124.519 119.800 0.051 0.000 2.339 50 Q HA 0.278 4.616 4.340 -0.002 0.000 0.205 50 Q C 0.914 176.921 176.000 0.013 0.000 0.925 50 Q CA 0.239 56.058 55.803 0.027 0.000 0.898 50 Q CB 1.131 29.885 28.738 0.027 0.000 1.013 50 Q HN 0.876 nan 8.270 nan 0.000 0.504 51 G N 0.110 108.922 108.800 0.020 0.000 2.349 51 G HA2 0.475 4.433 3.960 -0.002 0.000 0.294 51 G HA3 0.475 4.433 3.960 -0.002 0.000 0.294 51 G C -1.746 173.137 174.900 -0.028 0.000 1.380 51 G CA -0.700 44.394 45.100 -0.010 0.000 0.811 51 G HN -0.029 nan 8.290 nan 0.000 0.519 52 I N 1.024 121.544 120.570 -0.085 0.000 2.500 52 I HA 0.519 4.688 4.170 -0.002 0.000 0.286 52 I C -0.084 175.937 176.117 -0.161 0.000 1.063 52 I CA -0.627 60.563 61.300 -0.184 0.000 1.062 52 I CB 0.956 38.796 38.000 -0.267 0.000 1.223 52 I HN 0.414 nan 8.210 nan 0.000 0.435 53 S N 5.691 121.297 115.700 -0.156 0.000 2.786 53 S HA 0.786 5.254 4.470 -0.002 0.000 0.307 53 S C -0.318 174.204 174.600 -0.130 0.000 1.121 53 S CA -0.764 57.367 58.200 -0.116 0.000 0.975 53 S CB 2.963 66.120 63.200 -0.072 0.000 1.220 53 S HN 0.649 nan 8.310 nan 0.000 0.550 54 R N 0.415 120.848 120.500 -0.111 0.000 2.604 54 R HA 0.607 4.945 4.340 -0.002 0.000 0.270 54 R C -2.028 174.178 176.300 -0.157 0.000 1.052 54 R CA -0.657 55.380 56.100 -0.105 0.000 0.902 54 R CB 1.416 31.654 30.300 -0.102 0.000 1.233 54 R HN 0.534 nan 8.270 nan 0.000 0.455 55 R N 2.419 122.799 120.500 -0.200 0.000 2.502 55 R HA 0.459 4.797 4.340 -0.002 0.000 0.298 55 R C 0.069 176.254 176.300 -0.191 0.000 1.018 55 R CA 0.774 56.631 56.100 -0.405 0.000 0.899 55 R CB 1.385 31.004 30.300 -1.136 0.000 1.181 55 R HN 0.908 nan 8.270 nan 0.000 0.444 56 G N 3.788 112.513 108.800 -0.126 0.000 2.611 56 G HA2 -0.397 3.562 3.960 -0.002 0.000 0.301 56 G HA3 -0.397 3.562 3.960 -0.002 0.000 0.301 56 G C 0.071 174.994 174.900 0.037 0.000 1.233 56 G CA 0.576 45.676 45.100 0.001 0.000 0.993 56 G HN 0.604 nan 8.290 nan 0.000 0.553 57 K N 0.147 120.609 120.400 0.105 0.000 2.417 57 K HA 0.275 4.594 4.320 -0.002 0.000 0.196 57 K C -0.122 176.346 176.600 -0.219 0.000 1.023 57 K CA -0.029 56.210 56.287 -0.080 0.000 1.122 57 K CB 0.274 32.698 32.500 -0.126 0.000 0.850 57 K HN 0.405 nan 8.250 nan 0.000 0.521 58 Y N 0.886 121.173 120.300 -0.022 0.000 2.313 58 Y HA 0.190 4.739 4.550 -0.002 0.000 0.332 58 Y C 0.065 175.973 175.900 0.014 0.000 1.071 58 Y CA -1.169 56.980 58.100 0.082 0.000 1.169 58 Y CB 0.784 39.483 38.460 0.399 0.000 1.192 58 Y HN -0.073 nan 8.280 nan 0.000 0.487 59 L N 5.087 126.393 121.223 0.138 0.000 2.334 59 L HA 0.547 4.886 4.340 -0.002 0.000 0.277 59 L C -0.882 175.976 176.870 -0.021 0.000 1.075 59 L CA -0.391 54.429 54.840 -0.034 0.000 0.804 59 L CB 0.662 42.648 42.059 -0.121 0.000 1.174 59 L HN 0.497 nan 8.230 nan 0.000 0.438 60 I N 5.082 125.561 120.570 -0.151 0.000 2.448 60 I HA 0.259 4.427 4.170 -0.002 0.000 0.281 60 I C -1.052 174.957 176.117 -0.179 0.000 1.027 60 I CA -0.302 60.955 61.300 -0.072 0.000 1.111 60 I CB 0.877 38.887 38.000 0.018 0.000 1.236 60 I HN 0.379 nan 8.210 nan 0.000 0.452 61 F N 4.321 124.214 119.950 -0.095 0.000 2.427 61 F HA 0.276 4.802 4.527 -0.003 0.000 0.352 61 F C 0.794 176.556 175.800 -0.062 0.000 1.100 61 F CA -0.304 57.634 58.000 -0.103 0.000 1.191 61 F CB 0.777 39.671 39.000 -0.175 0.000 1.128 61 F HN 0.388 nan 8.300 nan 0.000 0.533 62 E N 5.194 125.469 120.200 0.125 0.000 2.055 62 E HA 0.430 4.779 4.350 -0.002 0.000 0.274 62 E C -0.742 175.923 176.600 0.108 0.000 0.949 62 E CA -0.219 56.233 56.400 0.088 0.000 0.775 62 E CB 1.173 30.897 29.700 0.041 0.000 1.097 62 E HN 0.462 nan 8.360 nan 0.000 0.404 63 I N 2.305 122.953 120.570 0.130 0.000 2.465 63 I HA 0.476 4.645 4.170 -0.002 0.000 0.291 63 I C 0.854 177.084 176.117 0.188 0.000 1.014 63 I CA -0.561 60.820 61.300 0.135 0.000 1.093 63 I CB 1.684 39.737 38.000 0.088 0.000 1.267 63 I HN 0.733 nan 8.210 nan 0.000 0.431 64 G N 5.139 114.025 108.800 0.143 0.000 2.601 64 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.252 64 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.252 64 G C -0.063 174.872 174.900 0.059 0.000 1.294 64 G CA 0.512 45.694 45.100 0.135 0.000 0.912 64 G HN 0.679 nan 8.290 nan 0.000 0.574 65 D N -0.533 119.865 120.400 -0.005 0.000 2.149 65 D HA 0.226 4.865 4.640 -0.002 0.000 0.206 65 D C 1.566 177.805 176.300 -0.102 0.000 0.967 65 D CA 1.449 55.417 54.000 -0.053 0.000 0.848 65 D CB 0.132 40.888 40.800 -0.073 0.000 0.998 65 D HN 0.379 nan 8.370 nan 0.000 0.474 66 D N -1.575 118.685 120.400 -0.233 0.000 2.571 66 D HA 0.139 4.778 4.640 -0.002 0.000 0.239 66 D C -1.049 175.054 176.300 -0.330 0.000 1.267 66 D CA -0.297 53.533 54.000 -0.283 0.000 0.823 66 D CB 0.163 40.756 40.800 -0.345 0.000 1.056 66 D HN -0.109 nan 8.370 nan 0.000 0.494 67 F N 0.848 120.786 119.950 -0.020 0.000 2.450 67 F HA 0.576 5.102 4.527 -0.002 0.000 0.332 67 F C 0.490 176.272 175.800 -0.030 0.000 1.093 67 F CA -0.759 57.223 58.000 -0.031 0.000 1.003 67 F CB 1.241 40.219 39.000 -0.036 0.000 1.151 67 F HN -0.363 nan 8.300 nan 0.000 0.474 68 R N 3.261 123.875 120.500 0.190 0.000 2.483 68 R HA 0.396 4.734 4.340 -0.002 0.000 0.303 68 R C -1.743 174.564 176.300 0.011 0.000 0.987 68 R CA -0.948 55.196 56.100 0.074 0.000 0.881 68 R CB 2.069 32.383 30.300 0.023 0.000 1.177 68 R HN 0.525 nan 8.270 nan 0.000 0.451 69 L N 5.027 126.251 121.223 0.001 0.000 2.255 69 L HA 0.470 4.809 4.340 -0.002 0.000 0.289 69 L C -0.391 176.469 176.870 -0.016 0.000 1.046 69 L CA -0.209 54.569 54.840 -0.103 0.000 0.816 69 L CB 0.557 42.431 42.059 -0.308 0.000 1.197 69 L HN 0.522 nan 8.230 nan 0.000 0.427 70 I N 4.144 124.676 120.570 -0.064 0.000 2.312 70 I HA 0.251 4.420 4.170 -0.002 0.000 0.291 70 I C 0.245 176.452 176.117 0.150 0.000 1.031 70 I CA -0.182 61.134 61.300 0.027 0.000 1.293 70 I CB 1.151 39.037 38.000 -0.191 0.000 1.403 70 I HN 0.643 nan 8.210 nan 0.000 0.484 71 S N 6.509 122.357 115.700 0.246 0.000 2.473 71 S HA 0.375 4.843 4.470 -0.002 0.000 0.307 71 S C -0.895 173.909 174.600 0.341 0.000 1.094 71 S CA -0.524 57.884 58.200 0.347 0.000 1.070 71 S CB 0.978 64.452 63.200 0.457 0.000 1.019 71 S HN 0.586 nan 8.310 nan 0.000 0.480 72 H N 5.307 124.519 119.070 0.237 0.000 2.547 72 H HA 0.418 4.972 4.556 -0.003 0.000 0.342 72 H C 0.366 175.790 175.328 0.159 0.000 1.048 72 H CA -0.522 55.571 56.048 0.075 0.000 1.204 72 H CB 1.468 31.166 29.762 -0.107 0.000 1.493 72 H HN 0.700 nan 8.280 nan 0.000 0.511 73 L N 3.821 125.141 121.223 0.162 0.000 2.492 73 L HA 0.005 4.344 4.340 -0.002 0.000 0.223 73 L C 1.500 178.582 176.870 0.353 0.000 1.132 73 L CA 0.033 55.059 54.840 0.310 0.000 0.850 73 L CB -0.101 42.090 42.059 0.220 0.000 0.966 73 L HN 0.572 nan 8.230 nan 0.000 0.454 74 R N -0.718 120.101 120.500 0.532 0.000 3.853 74 R HA -0.289 4.049 4.340 -0.002 0.000 0.440 74 R C 1.449 177.914 176.300 0.275 0.000 0.241 74 R CA 1.964 58.314 56.100 0.417 0.000 1.395 74 R CB -1.510 29.015 30.300 0.376 0.000 0.984 74 R HN 0.132 nan 8.270 nan 0.000 0.570 75 M N 1.007 120.771 119.600 0.274 0.000 2.357 75 M HA 0.038 4.516 4.480 -0.002 0.000 0.266 75 M C 1.037 177.379 176.300 0.070 0.000 1.095 75 M CA 1.565 56.969 55.300 0.173 0.000 1.156 75 M CB -0.343 32.390 32.600 0.222 0.000 1.365 75 M HN 0.334 nan 8.290 nan 0.000 0.447 76 E N -0.187 120.027 120.200 0.023 0.000 2.676 76 E HA 0.257 4.605 4.350 -0.002 0.000 0.222 76 E C 0.518 177.066 176.600 -0.086 0.000 0.968 76 E CA -0.040 56.323 56.400 -0.062 0.000 1.090 76 E CB 0.483 30.085 29.700 -0.163 0.000 1.066 76 E HN 0.285 nan 8.360 nan 0.000 0.496 77 G N 1.591 110.393 108.800 0.003 0.000 2.353 77 G HA2 0.156 4.115 3.960 -0.002 0.000 0.239 77 G HA3 0.156 4.115 3.960 -0.002 0.000 0.239 77 G C -0.114 174.708 174.900 -0.130 0.000 1.295 77 G CA 0.154 45.216 45.100 -0.063 0.000 0.884 77 G HN -0.093 nan 8.290 nan 0.000 0.537 78 K N 1.255 121.421 120.400 -0.390 0.000 2.513 78 K HA 0.296 4.615 4.320 -0.002 0.000 0.251 78 K C -1.662 174.802 176.600 -0.226 0.000 0.939 78 K CA -0.668 55.505 56.287 -0.189 0.000 0.793 78 K CB 2.299 34.713 32.500 -0.144 0.000 1.241 78 K HN 0.504 nan 8.250 nan 0.000 0.431 79 Y N 1.508 121.876 120.300 0.113 0.000 2.420 79 Y HA 0.471 5.019 4.550 -0.003 0.000 0.334 79 Y C 0.107 176.079 175.900 0.119 0.000 1.094 79 Y CA -0.522 57.692 58.100 0.191 0.000 1.126 79 Y CB 1.776 40.417 38.460 0.302 0.000 1.217 79 Y HN 0.520 nan 8.280 nan 0.000 0.462 80 R N 2.151 122.835 120.500 0.306 0.000 2.668 80 R HA 0.682 5.020 4.340 -0.002 0.000 0.272 80 R C -2.406 174.015 176.300 0.201 0.000 1.019 80 R CA -0.875 55.340 56.100 0.192 0.000 0.894 80 R CB 1.159 31.520 30.300 0.103 0.000 1.228 80 R HN 0.664 nan 8.270 nan 0.000 0.460 81 L N 2.458 123.777 121.223 0.160 0.000 2.265 81 L HA 0.738 5.076 4.340 -0.002 0.000 0.289 81 L C -0.219 176.722 176.870 0.118 0.000 1.033 81 L CA -0.583 54.353 54.840 0.160 0.000 0.814 81 L CB 1.615 43.755 42.059 0.136 0.000 1.203 81 L HN 0.936 nan 8.230 nan 0.000 0.423 82 A N 1.888 124.778 122.820 0.118 0.000 2.437 82 A HA 0.811 5.130 4.320 -0.002 0.000 0.292 82 A C -0.090 177.543 177.584 0.082 0.000 1.173 82 A CA -0.533 51.554 52.037 0.082 0.000 0.785 82 A CB 1.472 20.509 19.000 0.063 0.000 1.351 82 A HN 0.618 nan 8.150 nan 0.000 0.431 83 T N -0.738 113.851 114.554 0.059 0.000 2.860 83 T HA 0.375 4.724 4.350 -0.002 0.000 0.299 83 T C 1.094 175.825 174.700 0.051 0.000 1.045 83 T CA -0.364 61.768 62.100 0.054 0.000 1.071 83 T CB 0.164 69.055 68.868 0.038 0.000 0.985 83 T HN 0.432 nan 8.240 nan 0.000 0.537 84 L N 0.805 122.058 121.223 0.050 0.000 2.275 84 L HA -0.013 4.325 4.340 -0.002 0.000 0.215 84 L C 2.146 179.031 176.870 0.025 0.000 1.119 84 L CA 1.344 56.208 54.840 0.040 0.000 0.790 84 L CB -0.489 41.594 42.059 0.041 0.000 0.919 84 L HN 0.833 nan 8.230 nan 0.000 0.443 85 D N -0.012 120.402 120.400 0.022 0.000 2.342 85 D HA 0.047 4.686 4.640 -0.002 0.000 0.221 85 D C 0.726 177.032 176.300 0.009 0.000 1.101 85 D CA -0.141 53.867 54.000 0.013 0.000 0.837 85 D CB 0.074 40.881 40.800 0.012 0.000 0.938 85 D HN 0.062 nan 8.370 nan 0.000 0.508 86 A N 2.332 125.159 122.820 0.013 0.000 2.511 86 A HA 0.363 4.682 4.320 -0.002 0.000 0.242 86 A C -1.713 175.868 177.584 -0.005 0.000 1.069 86 A CA -0.819 51.222 52.037 0.007 0.000 0.763 86 A CB -0.239 18.770 19.000 0.015 0.000 1.001 86 A HN 0.222 nan 8.150 nan 0.000 0.498 87 P HA 0.437 nan 4.420 nan 0.000 0.274 87 P C 0.116 177.395 177.300 -0.034 0.000 1.231 87 P CA -0.268 62.818 63.100 -0.023 0.000 0.790 87 P CB 0.426 32.111 31.700 -0.025 0.000 0.951 88 R N 2.053 122.526 120.500 -0.044 0.000 2.543 88 R HA 0.198 4.537 4.340 -0.002 0.000 0.277 88 R C 0.501 176.750 176.300 -0.084 0.000 1.074 88 R CA -0.070 55.992 56.100 -0.063 0.000 1.076 88 R CB -0.561 29.700 30.300 -0.064 0.000 0.993 88 R HN 0.614 nan 8.270 nan 0.000 0.459 89 E N 1.119 121.254 120.200 -0.109 0.000 2.212 89 E HA 0.167 4.515 4.350 -0.002 0.000 0.270 89 E C 0.198 176.674 176.600 -0.207 0.000 0.956 89 E CA -0.818 55.500 56.400 -0.137 0.000 0.825 89 E CB 2.139 31.767 29.700 -0.121 0.000 1.167 89 E HN 0.673 nan 8.360 nan 0.000 0.400 90 K N 1.116 121.354 120.400 -0.271 0.000 2.107 90 K HA -0.222 4.096 4.320 -0.002 0.000 0.211 90 K C 0.945 177.197 176.600 -0.579 0.000 1.049 90 K CA 1.553 57.578 56.287 -0.437 0.000 0.927 90 K CB 0.021 32.173 32.500 -0.579 0.000 0.714 90 K HN 0.503 nan 8.250 nan 0.000 0.452 91 H N 0.350 119.266 119.070 -0.257 0.000 2.505 91 H HA 0.149 4.704 4.556 -0.002 0.000 0.289 91 H C -0.603 174.254 175.328 -0.785 0.000 1.052 91 H CA -0.246 55.540 56.048 -0.437 0.000 1.156 91 H CB 0.058 29.612 29.762 -0.347 0.000 1.507 91 H HN 0.176 nan 8.280 nan 0.000 0.548 92 D N 0.490 120.613 120.400 -0.463 0.000 2.389 92 D HA 0.048 4.687 4.640 -0.002 0.000 0.247 92 D C 1.171 177.209 176.300 -0.437 0.000 1.128 92 D CA 0.199 53.948 54.000 -0.418 0.000 0.884 92 D CB 1.155 41.830 40.800 -0.208 0.000 1.194 92 D HN 0.365 nan 8.370 nan 0.000 0.441 93 H N 0.846 119.869 119.070 -0.079 0.000 2.735 93 H HA 0.318 4.873 4.556 -0.002 0.000 0.250 93 H C 0.167 175.428 175.328 -0.113 0.000 0.948 93 H CA 0.305 56.324 56.048 -0.048 0.000 1.137 93 H CB 1.157 30.940 29.762 0.035 0.000 1.440 93 H HN 0.195 nan 8.280 nan 0.000 0.444 94 L N -0.014 121.204 121.223 -0.008 0.000 2.415 94 L HA 0.551 4.889 4.340 -0.002 0.000 0.256 94 L C -0.461 176.405 176.870 -0.007 0.000 1.010 94 L CA -0.632 54.131 54.840 -0.129 0.000 0.826 94 L CB 3.025 44.801 42.059 -0.473 0.000 1.405 94 L HN -0.086 nan 8.230 nan 0.000 0.410 95 T N 1.529 116.100 114.554 0.029 0.000 3.041 95 T HA 0.543 4.892 4.350 -0.002 0.000 0.321 95 T C -1.380 173.356 174.700 0.059 0.000 1.184 95 T CA -0.435 61.708 62.100 0.072 0.000 1.050 95 T CB 1.302 70.186 68.868 0.027 0.000 1.159 95 T HN 0.497 nan 8.240 nan 0.000 0.469 96 M N 4.536 124.133 119.600 -0.004 0.000 2.066 96 M HA 0.432 4.911 4.480 -0.002 0.000 0.340 96 M C -0.364 175.624 176.300 -0.521 0.000 1.053 96 M CA -0.657 54.503 55.300 -0.233 0.000 0.983 96 M CB 1.333 33.747 32.600 -0.309 0.000 1.520 96 M HN 0.385 nan 8.290 nan 0.000 0.428 97 K N 3.336 123.484 120.400 -0.419 0.000 2.183 97 K HA 0.564 4.882 4.320 -0.002 0.000 0.274 97 K C -1.169 175.166 176.600 -0.442 0.000 1.009 97 K CA -0.186 55.891 56.287 -0.350 0.000 0.888 97 K CB 1.279 33.706 32.500 -0.122 0.000 1.078 97 K HN 0.330 nan 8.250 nan 0.000 0.459 98 F N -0.217 119.758 119.950 0.041 0.000 2.611 98 F HA 0.358 4.883 4.527 -0.003 0.000 0.374 98 F C 1.463 177.280 175.800 0.028 0.000 1.110 98 F CA -0.858 57.161 58.000 0.032 0.000 1.090 98 F CB 0.433 39.453 39.000 0.034 0.000 1.388 98 F HN 0.547 nan 8.300 nan 0.000 0.501 99 A N -0.117 122.852 122.820 0.248 0.000 1.930 99 A HA -0.116 4.202 4.320 -0.002 0.000 0.217 99 A C 0.829 178.482 177.584 0.114 0.000 1.175 99 A CA 2.048 54.165 52.037 0.134 0.000 0.627 99 A CB -1.056 18.003 19.000 0.097 0.000 0.815 99 A HN 0.762 nan 8.150 nan 0.000 0.443 100 D N -2.979 117.499 120.400 0.130 0.000 2.623 100 D HA 0.476 5.114 4.640 -0.002 0.000 0.252 100 D C 0.358 176.729 176.300 0.118 0.000 1.294 100 D CA 0.499 54.556 54.000 0.095 0.000 0.824 100 D CB 0.162 40.997 40.800 0.058 0.000 1.070 100 D HN 0.558 nan 8.370 nan 0.000 0.487 101 G N 0.018 108.926 108.800 0.179 0.000 2.320 101 G HA2 0.433 4.392 3.960 -0.002 0.000 0.297 101 G HA3 0.433 4.392 3.960 -0.002 0.000 0.297 101 G C -2.205 172.862 174.900 0.278 0.000 1.344 101 G CA -0.976 44.241 45.100 0.195 0.000 0.851 101 G HN 0.330 nan 8.290 nan 0.000 0.567 102 Q N -1.165 118.773 119.800 0.230 0.000 2.379 102 Q HA 0.734 5.072 4.340 -0.002 0.000 0.278 102 Q C -1.792 174.338 176.000 0.217 0.000 1.068 102 Q CA -1.107 54.788 55.803 0.153 0.000 0.816 102 Q CB 2.741 31.505 28.738 0.043 0.000 1.387 102 Q HN 0.945 nan 8.270 nan 0.000 0.413 103 L N 3.001 124.348 121.223 0.207 0.000 2.265 103 L HA 0.566 4.904 4.340 -0.002 0.000 0.289 103 L C -1.536 175.501 176.870 0.279 0.000 1.033 103 L CA -0.376 54.650 54.840 0.310 0.000 0.814 103 L CB 0.979 43.274 42.059 0.394 0.000 1.203 103 L HN 0.725 nan 8.230 nan 0.000 0.423 104 I N 5.353 126.094 120.570 0.285 0.000 2.404 104 I HA 0.269 4.437 4.170 -0.002 0.000 0.293 104 I C -1.254 175.013 176.117 0.251 0.000 0.992 104 I CA -0.806 60.620 61.300 0.210 0.000 1.149 104 I CB 1.553 39.605 38.000 0.086 0.000 1.315 104 I HN 0.547 nan 8.210 nan 0.000 0.446 105 Y N 6.185 126.505 120.300 0.033 0.000 2.331 105 Y HA 0.742 5.291 4.550 -0.002 0.000 0.338 105 Y C -0.378 175.401 175.900 -0.201 0.000 0.992 105 Y CA -0.679 57.312 58.100 -0.180 0.000 1.121 105 Y CB 1.289 39.595 38.460 -0.256 0.000 1.184 105 Y HN 0.614 nan 8.280 nan 0.000 0.469 106 A N 4.758 127.025 122.820 -0.921 0.000 2.401 106 A HA 0.653 4.972 4.320 -0.002 0.000 0.310 106 A C -1.697 175.371 177.584 -0.860 0.000 1.075 106 A CA -0.565 51.022 52.037 -0.750 0.000 0.746 106 A CB 1.338 20.078 19.000 -0.434 0.000 1.277 106 A HN 0.664 nan 8.150 nan 0.000 0.425 107 D N 2.089 122.184 120.400 -0.507 0.000 2.354 107 D HA 0.197 4.836 4.640 -0.002 0.000 0.230 107 D C 0.679 176.875 176.300 -0.173 0.000 1.361 107 D CA -0.329 53.513 54.000 -0.263 0.000 0.992 107 D CB 1.552 42.335 40.800 -0.028 0.000 1.409 107 D HN 0.114 nan 8.370 nan 0.000 0.573 108 V N 4.501 124.182 119.914 -0.390 0.000 2.252 108 V HA -0.237 3.882 4.120 -0.002 0.000 0.249 108 V C 2.252 178.034 176.094 -0.520 0.000 1.056 108 V CA 1.786 63.658 62.300 -0.713 0.000 1.022 108 V CB -0.270 31.140 31.823 -0.688 0.000 0.641 108 V HN 0.523 nan 8.190 nan 0.000 0.445 109 R N -0.411 119.782 120.500 -0.511 0.000 2.299 109 R HA 0.081 4.419 4.340 -0.002 0.000 0.197 109 R C 0.769 176.688 176.300 -0.636 0.000 0.971 109 R CA 0.054 55.723 56.100 -0.717 0.000 1.030 109 R CB -0.109 29.456 30.300 -1.226 0.000 0.932 109 R HN 0.461 nan 8.270 nan 0.000 0.477 110 K N -0.743 119.450 120.400 -0.345 0.000 3.129 110 K HA -0.187 4.132 4.320 -0.002 0.000 0.273 110 K C -0.120 176.561 176.600 0.134 0.000 1.123 110 K CA 0.402 56.568 56.287 -0.202 0.000 0.800 110 K CB -1.080 31.177 32.500 -0.404 0.000 1.238 110 K HN 0.115 nan 8.250 nan 0.000 0.492 111 F N 0.057 120.033 119.950 0.044 0.000 2.387 111 F HA 0.117 4.643 4.527 -0.002 0.000 0.294 111 F C 2.153 178.023 175.800 0.118 0.000 1.093 111 F CA 0.502 58.543 58.000 0.067 0.000 1.420 111 F CB -0.549 38.481 39.000 0.050 0.000 1.086 111 F HN 0.158 nan 8.300 nan 0.000 0.531 112 G N 0.539 109.566 108.800 0.378 0.000 2.562 112 G HA2 0.332 4.290 3.960 -0.002 0.000 0.233 112 G HA3 0.332 4.290 3.960 -0.002 0.000 0.233 112 G C -0.044 174.993 174.900 0.229 0.000 1.266 112 G CA 0.340 45.650 45.100 0.351 0.000 0.852 112 G HN 0.274 nan 8.290 nan 0.000 0.581 113 T N -1.918 112.769 114.554 0.221 0.000 2.903 113 T HA 0.590 4.939 4.350 -0.002 0.000 0.299 113 T C -1.514 173.420 174.700 0.390 0.000 1.093 113 T CA -0.930 61.306 62.100 0.227 0.000 1.002 113 T CB 1.955 70.961 68.868 0.230 0.000 1.127 113 T HN 0.512 nan 8.240 nan 0.000 0.488 114 W N 0.798 122.128 121.300 0.050 0.000 2.785 114 W HA 0.679 5.337 4.660 -0.002 0.000 0.333 114 W C -0.511 176.047 176.519 0.064 0.000 1.062 114 W CA -0.807 56.569 57.345 0.053 0.000 1.233 114 W CB 1.749 31.218 29.460 0.015 0.000 1.413 114 W HN 0.862 nan 8.180 nan 0.000 0.489 115 E N 2.738 123.060 120.200 0.203 0.000 2.274 115 E HA 0.310 4.658 4.350 -0.002 0.000 0.269 115 E C -1.618 174.976 176.600 -0.011 0.000 0.891 115 E CA -1.129 55.330 56.400 0.099 0.000 0.784 115 E CB 2.580 32.330 29.700 0.084 0.000 1.225 115 E HN 0.190 nan 8.360 nan 0.000 0.412 116 L N 6.070 127.291 121.223 -0.003 0.000 2.264 116 L HA 0.570 4.909 4.340 -0.002 0.000 0.289 116 L C -0.812 176.060 176.870 0.002 0.000 1.044 116 L CA -0.143 54.673 54.840 -0.039 0.000 0.807 116 L CB 0.343 42.352 42.059 -0.083 0.000 1.192 116 L HN 0.561 nan 8.230 nan 0.000 0.425 117 I N 0.416 120.990 120.570 0.007 0.000 3.264 117 I HA 0.645 4.814 4.170 -0.002 0.000 0.315 117 I C -0.438 175.726 176.117 0.079 0.000 1.154 117 I CA -0.841 60.473 61.300 0.024 0.000 0.962 117 I CB 2.014 39.972 38.000 -0.071 0.000 1.265 117 I HN 0.484 nan 8.210 nan 0.000 0.463 118 S N 0.349 116.074 115.700 0.042 0.000 2.632 118 S HA 0.281 4.750 4.470 -0.002 0.000 0.271 118 S C 0.973 175.564 174.600 -0.014 0.000 1.260 118 S CA 0.045 58.247 58.200 0.005 0.000 1.010 118 S CB 1.143 64.328 63.200 -0.026 0.000 0.965 118 S HN 0.752 nan 8.310 nan 0.000 0.534 119 T N 2.595 117.127 114.554 -0.035 0.000 2.665 119 T HA -0.183 4.165 4.350 -0.002 0.000 0.268 119 T C 1.130 175.825 174.700 -0.009 0.000 1.035 119 T CA 2.172 64.260 62.100 -0.020 0.000 1.151 119 T CB -0.724 68.122 68.868 -0.037 0.000 0.862 119 T HN 0.901 nan 8.240 nan 0.000 0.438 120 D N 0.942 121.332 120.400 -0.017 0.000 2.371 120 D HA -0.066 4.573 4.640 -0.002 0.000 0.221 120 D C 1.727 178.032 176.300 0.009 0.000 0.986 120 D CA 0.549 54.547 54.000 -0.003 0.000 0.899 120 D CB -0.438 40.355 40.800 -0.011 0.000 0.902 120 D HN 0.392 nan 8.370 nan 0.000 0.530 121 Q N -0.020 119.783 119.800 0.006 0.000 2.392 121 Q HA 0.123 4.462 4.340 -0.002 0.000 0.203 121 Q C 1.789 177.802 176.000 0.021 0.000 0.917 121 Q CA -0.071 55.741 55.803 0.016 0.000 0.939 121 Q CB 0.670 29.415 28.738 0.011 0.000 1.063 121 Q HN 0.200 nan 8.270 nan 0.000 0.516 122 V N 1.149 121.073 119.914 0.017 0.000 2.261 122 V HA -0.288 3.831 4.120 -0.002 0.000 0.246 122 V C 2.151 178.338 176.094 0.156 0.000 1.047 122 V CA 1.697 64.022 62.300 0.041 0.000 1.015 122 V CB -0.492 31.386 31.823 0.091 0.000 0.642 122 V HN 0.387 nan 8.190 nan 0.000 0.446 123 L N -0.337 120.974 121.223 0.147 0.000 2.012 123 L HA -0.143 4.196 4.340 -0.002 0.000 0.210 123 L C 0.130 177.080 176.870 0.135 0.000 1.073 123 L CA 1.872 56.813 54.840 0.168 0.000 0.748 123 L CB -1.972 40.147 42.059 0.099 0.000 0.891 123 L HN 0.366 nan 8.230 nan 0.000 0.431 124 P HA -0.219 nan 4.420 nan 0.000 0.217 124 P C 1.449 178.761 177.300 0.019 0.000 1.150 124 P CA 1.249 64.376 63.100 0.046 0.000 0.832 124 P CB -0.078 31.642 31.700 0.033 0.000 0.787 125 Y N -0.550 119.658 120.300 -0.153 0.000 2.114 125 Y HA -0.255 4.294 4.550 -0.002 0.000 0.282 125 Y C 1.896 177.566 175.900 -0.384 0.000 1.165 125 Y CA 1.732 59.642 58.100 -0.317 0.000 1.148 125 Y CB -0.933 37.221 38.460 -0.511 0.000 0.972 125 Y HN -0.175 nan 8.280 nan 0.000 0.504 126 F N -0.400 119.593 119.950 0.071 0.000 2.325 126 F HA -0.101 4.424 4.527 -0.003 0.000 0.299 126 F C 2.070 177.819 175.800 -0.084 0.000 1.090 126 F CA 0.875 58.837 58.000 -0.064 0.000 1.392 126 F CB -0.639 38.354 39.000 -0.011 0.000 1.053 126 F HN 0.063 nan 8.300 nan 0.000 0.521 127 L N -0.159 121.117 121.223 0.089 0.000 2.093 127 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 127 L C 2.520 179.382 176.870 -0.014 0.000 1.085 127 L CA 1.356 56.223 54.840 0.046 0.000 0.755 127 L CB -0.549 41.534 42.059 0.040 0.000 0.904 127 L HN 0.066 nan 8.230 nan 0.000 0.435 128 K N 0.120 120.471 120.400 -0.082 0.000 2.148 128 K HA -0.154 4.164 4.320 -0.002 0.000 0.204 128 K C 1.985 178.503 176.600 -0.136 0.000 1.050 128 K CA 0.976 57.192 56.287 -0.119 0.000 0.942 128 K CB 0.218 32.612 32.500 -0.177 0.000 0.724 128 K HN 0.041 nan 8.250 nan 0.000 0.446 129 K N 0.907 121.195 120.400 -0.187 0.000 2.365 129 K HA -0.048 4.270 4.320 -0.002 0.000 0.199 129 K C 0.234 176.833 176.600 -0.001 0.000 1.045 129 K CA 0.680 56.892 56.287 -0.123 0.000 0.962 129 K CB 0.071 32.482 32.500 -0.149 0.000 0.759 129 K HN 0.198 nan 8.250 nan 0.000 0.469 130 K N 0.643 121.052 120.400 0.015 0.000 3.160 130 K HA -0.149 4.170 4.320 -0.002 0.000 0.280 130 K C -0.318 176.323 176.600 0.069 0.000 1.154 130 K CA 0.295 56.609 56.287 0.045 0.000 0.822 130 K CB -1.257 31.268 32.500 0.042 0.000 1.239 130 K HN 0.063 nan 8.250 nan 0.000 0.489 131 I N 1.300 121.922 120.570 0.087 0.000 2.648 131 I HA 0.016 4.185 4.170 -0.002 0.000 0.284 131 I C 1.811 177.949 176.117 0.035 0.000 1.153 131 I CA 0.595 61.944 61.300 0.081 0.000 1.426 131 I CB -0.102 37.954 38.000 0.093 0.000 1.381 131 I HN 0.255 nan 8.210 nan 0.000 0.571 132 G N 7.751 116.557 108.800 0.009 0.000 2.553 132 G HA2 0.418 4.377 3.960 -0.002 0.000 0.278 132 G HA3 0.418 4.377 3.960 -0.002 0.000 0.278 132 G C -2.454 172.403 174.900 -0.072 0.000 1.349 132 G CA -0.725 44.362 45.100 -0.021 0.000 1.037 132 G HN 0.503 nan 8.290 nan 0.000 0.508 133 P HA 0.144 nan 4.420 nan 0.000 0.272 133 P C -0.333 176.842 177.300 -0.209 0.000 1.223 133 P CA -0.230 62.805 63.100 -0.107 0.000 0.784 133 P CB 0.975 32.663 31.700 -0.019 0.000 0.923 134 E N 2.764 122.867 120.200 -0.160 0.000 2.415 134 E HA 0.053 4.402 4.350 -0.002 0.000 0.262 134 E C -1.692 174.761 176.600 -0.246 0.000 1.038 134 E CA -1.531 54.756 56.400 -0.188 0.000 0.921 134 E CB -0.193 29.426 29.700 -0.135 0.000 0.950 134 E HN 0.374 nan 8.360 nan 0.000 0.438 135 P HA 0.019 nan 4.420 nan 0.000 0.230 135 P C -0.605 176.549 177.300 -0.244 0.000 1.791 135 P CA 0.016 62.907 63.100 -0.347 0.000 1.020 135 P CB -0.410 31.077 31.700 -0.355 0.000 1.977 136 T N -2.373 112.086 114.554 -0.158 0.000 2.906 136 T HA 0.326 4.674 4.350 -0.002 0.000 0.295 136 T C 0.753 175.400 174.700 -0.088 0.000 1.075 136 T CA -0.598 61.411 62.100 -0.151 0.000 1.005 136 T CB 0.858 69.691 68.868 -0.059 0.000 1.136 136 T HN -0.112 nan 8.240 nan 0.000 0.498 137 Y N 0.873 121.192 120.300 0.032 0.000 2.256 137 Y HA -0.043 4.506 4.550 -0.002 0.000 0.288 137 Y C 2.420 178.364 175.900 0.073 0.000 1.155 137 Y CA 1.678 59.817 58.100 0.064 0.000 1.203 137 Y CB -0.610 37.878 38.460 0.046 0.000 0.980 137 Y HN 0.744 nan 8.280 nan 0.000 0.530 138 E N -0.411 119.900 120.200 0.184 0.000 2.072 138 E HA -0.144 4.205 4.350 -0.002 0.000 0.191 138 E C 1.469 178.130 176.600 0.102 0.000 0.985 138 E CA 1.585 58.057 56.400 0.120 0.000 0.801 138 E CB -0.167 29.579 29.700 0.077 0.000 0.750 138 E HN 0.365 nan 8.360 nan 0.000 0.452 139 D N -0.696 119.758 120.400 0.090 0.000 2.338 139 D HA 0.027 4.665 4.640 -0.002 0.000 0.208 139 D C -0.289 176.113 176.300 0.170 0.000 0.997 139 D CA 0.099 54.151 54.000 0.087 0.000 0.880 139 D CB 0.102 40.917 40.800 0.026 0.000 0.980 139 D HN 0.099 nan 8.370 nan 0.000 0.509 140 F N 2.395 122.329 119.950 -0.026 0.000 2.462 140 F HA 0.087 4.613 4.527 -0.002 0.000 0.354 140 F C 0.099 175.989 175.800 0.151 0.000 1.192 140 F CA -1.122 56.862 58.000 -0.027 0.000 1.173 140 F CB 0.347 39.218 39.000 -0.215 0.000 1.402 140 F HN -0.299 nan 8.300 nan 0.000 0.595 141 D N 4.894 125.437 120.400 0.237 0.000 2.338 141 D HA -0.029 4.609 4.640 -0.002 0.000 0.255 141 D C 1.079 177.333 176.300 -0.077 0.000 1.237 141 D CA 0.181 54.223 54.000 0.069 0.000 0.883 141 D CB 1.088 41.944 40.800 0.095 0.000 1.087 141 D HN 0.707 nan 8.370 nan 0.000 0.485 142 E N 3.371 123.378 120.200 -0.322 0.000 2.153 142 E HA -0.222 4.126 4.350 -0.002 0.000 0.194 142 E C 1.177 177.738 176.600 -0.065 0.000 0.988 142 E CA 0.995 57.149 56.400 -0.411 0.000 0.811 142 E CB 0.297 29.558 29.700 -0.732 0.000 0.746 142 E HN 0.464 nan 8.360 nan 0.000 0.466 143 K N 0.156 120.528 120.400 -0.046 0.000 2.002 143 K HA -0.179 4.139 4.320 -0.002 0.000 0.209 143 K C 2.257 178.886 176.600 0.048 0.000 1.048 143 K CA 1.218 57.505 56.287 -0.000 0.000 0.930 143 K CB -0.249 32.249 32.500 -0.003 0.000 0.714 143 K HN 0.133 nan 8.250 nan 0.000 0.438 144 L N 0.926 122.201 121.223 0.086 0.000 2.056 144 L HA -0.109 4.229 4.340 -0.002 0.000 0.207 144 L C 2.025 179.001 176.870 0.178 0.000 1.078 144 L CA 1.375 56.287 54.840 0.120 0.000 0.749 144 L CB -0.575 41.568 42.059 0.139 0.000 0.901 144 L HN 0.129 nan 8.230 nan 0.000 0.433 145 F N 0.409 120.388 119.950 0.048 0.000 2.065 145 F HA -0.358 4.167 4.527 -0.002 0.000 0.298 145 F C 2.817 178.632 175.800 0.025 0.000 1.112 145 F CA 2.099 60.143 58.000 0.074 0.000 1.212 145 F CB -0.171 38.859 39.000 0.050 0.000 0.975 145 F HN 0.092 nan 8.300 nan 0.000 0.476 146 R N 0.372 120.857 120.500 -0.024 0.000 2.091 146 R HA -0.186 4.153 4.340 -0.002 0.000 0.238 146 R C 2.138 178.380 176.300 -0.096 0.000 1.136 146 R CA 1.855 57.873 56.100 -0.137 0.000 0.959 146 R CB -0.318 29.953 30.300 -0.049 0.000 0.856 146 R HN 0.274 nan 8.270 nan 0.000 0.437 147 E N 0.766 120.950 120.200 -0.026 0.000 2.110 147 E HA -0.169 4.179 4.350 -0.002 0.000 0.193 147 E C 1.851 178.453 176.600 0.004 0.000 0.988 147 E CA 1.234 57.632 56.400 -0.004 0.000 0.804 147 E CB -0.028 29.685 29.700 0.021 0.000 0.745 147 E HN 0.414 nan 8.360 nan 0.000 0.458 148 K N 0.354 120.759 120.400 0.010 0.000 2.097 148 K HA -0.022 4.296 4.320 -0.002 0.000 0.205 148 K C 2.339 178.963 176.600 0.039 0.000 1.050 148 K CA 0.641 56.958 56.287 0.050 0.000 0.938 148 K CB -0.088 32.453 32.500 0.068 0.000 0.718 148 K HN 0.089 nan 8.250 nan 0.000 0.442 149 L N 0.345 121.504 121.223 -0.106 0.000 2.093 149 L HA -0.126 4.213 4.340 -0.002 0.000 0.208 149 L C 2.371 179.229 176.870 -0.019 0.000 1.085 149 L CA 1.119 55.898 54.840 -0.101 0.000 0.755 149 L CB -0.301 41.572 42.059 -0.309 0.000 0.904 149 L HN 0.107 nan 8.230 nan 0.000 0.435 150 R N 0.415 120.893 120.500 -0.035 0.000 2.148 150 R HA -0.123 4.216 4.340 -0.002 0.000 0.227 150 R C 2.002 178.309 176.300 0.011 0.000 1.103 150 R CA 1.001 57.093 56.100 -0.013 0.000 0.983 150 R CB -0.074 30.215 30.300 -0.019 0.000 0.874 150 R HN 0.385 nan 8.270 nan 0.000 0.451 151 K N -0.337 120.081 120.400 0.029 0.000 2.400 151 K HA 0.068 4.386 4.320 -0.002 0.000 0.194 151 K C 0.828 177.452 176.600 0.040 0.000 1.033 151 K CA 0.159 56.466 56.287 0.035 0.000 1.021 151 K CB 0.484 33.011 32.500 0.045 0.000 0.808 151 K HN -0.102 nan 8.250 nan 0.000 0.505 152 S N 0.212 115.952 115.700 0.066 0.000 2.651 152 S HA 0.191 4.660 4.470 -0.002 0.000 0.291 152 S C 0.598 175.213 174.600 0.025 0.000 1.141 152 S CA -0.784 57.445 58.200 0.049 0.000 1.027 152 S CB 1.255 64.521 63.200 0.110 0.000 1.043 152 S HN 0.225 nan 8.310 nan 0.000 0.530 153 T N 0.904 115.449 114.554 -0.015 0.000 3.044 153 T HA 0.322 4.670 4.350 -0.002 0.000 0.260 153 T C 0.277 174.963 174.700 -0.024 0.000 1.019 153 T CA -0.298 61.794 62.100 -0.013 0.000 0.921 153 T CB -0.107 68.749 68.868 -0.019 0.000 1.053 153 T HN 0.463 nan 8.240 nan 0.000 0.533 154 K N 1.951 122.316 120.400 -0.060 0.000 2.276 154 K HA 0.277 4.596 4.320 -0.002 0.000 0.259 154 K C 0.048 176.665 176.600 0.028 0.000 1.001 154 K CA -0.147 56.093 56.287 -0.078 0.000 0.927 154 K CB 0.652 32.985 32.500 -0.279 0.000 0.969 154 K HN 0.191 nan 8.250 nan 0.000 0.490 155 K N 1.572 121.994 120.400 0.036 0.000 2.270 155 K HA 0.003 4.321 4.320 -0.002 0.000 0.276 155 K C 1.205 177.884 176.600 0.131 0.000 1.023 155 K CA -0.284 56.045 56.287 0.071 0.000 0.955 155 K CB 0.604 33.135 32.500 0.051 0.000 0.975 155 K HN 0.432 nan 8.250 nan 0.000 0.471 156 I N 3.620 124.269 120.570 0.132 0.000 2.208 156 I HA -0.309 3.859 4.170 -0.002 0.000 0.245 156 I C 2.215 178.427 176.117 0.158 0.000 1.097 156 I CA 1.868 63.262 61.300 0.156 0.000 1.363 156 I CB -0.172 37.898 38.000 0.116 0.000 1.051 156 I HN 0.658 nan 8.210 nan 0.000 0.413 157 K N 0.367 120.836 120.400 0.114 0.000 2.002 157 K HA -0.123 4.195 4.320 -0.002 0.000 0.209 157 K C -0.501 176.175 176.600 0.126 0.000 1.048 157 K CA 1.915 58.266 56.287 0.106 0.000 0.930 157 K CB -1.201 31.339 32.500 0.066 0.000 0.714 157 K HN 0.232 nan 8.250 nan 0.000 0.438 158 P HA -0.177 nan 4.420 nan 0.000 0.216 158 P C 0.945 178.357 177.300 0.187 0.000 1.150 158 P CA 0.993 64.161 63.100 0.114 0.000 0.837 158 P CB -0.104 31.638 31.700 0.070 0.000 0.786 159 Y N 0.290 120.623 120.300 0.055 0.000 2.145 159 Y HA -0.132 4.416 4.550 -0.003 0.000 0.286 159 Y C 2.079 178.030 175.900 0.087 0.000 1.145 159 Y CA 1.035 59.173 58.100 0.064 0.000 1.148 159 Y CB -1.252 37.245 38.460 0.061 0.000 0.981 159 Y HN -0.162 nan 8.280 nan 0.000 0.507 160 L N -0.724 120.633 121.223 0.223 0.000 2.131 160 L HA -0.253 4.086 4.340 -0.002 0.000 0.210 160 L C 2.355 179.293 176.870 0.114 0.000 1.092 160 L CA 0.985 55.899 54.840 0.124 0.000 0.759 160 L CB -0.572 41.561 42.059 0.124 0.000 0.903 160 L HN 0.187 nan 8.230 nan 0.000 0.435 161 L N -0.677 120.624 121.223 0.131 0.000 2.376 161 L HA -0.145 4.193 4.340 -0.002 0.000 0.219 161 L C 2.185 179.123 176.870 0.113 0.000 1.133 161 L CA 0.656 55.560 54.840 0.107 0.000 0.816 161 L CB -0.362 41.755 42.059 0.097 0.000 0.933 161 L HN 0.295 nan 8.230 nan 0.000 0.449 162 E N -0.256 120.036 120.200 0.153 0.000 2.338 162 E HA -0.197 4.151 4.350 -0.002 0.000 0.197 162 E C 0.522 177.199 176.600 0.127 0.000 1.007 162 E CA 0.203 56.694 56.400 0.152 0.000 0.849 162 E CB 0.197 30.035 29.700 0.230 0.000 0.774 162 E HN 0.349 nan 8.360 nan 0.000 0.506 163 Q N -1.816 118.044 119.800 0.101 0.000 2.324 163 Q HA -0.216 4.122 4.340 -0.002 0.000 0.200 163 Q C 1.457 177.489 176.000 0.054 0.000 0.645 163 Q CA 1.775 57.618 55.803 0.067 0.000 1.377 163 Q CB -2.572 26.230 28.738 0.106 0.000 1.486 163 Q HN 0.561 nan 8.270 nan 0.000 0.796 164 T N -2.909 111.698 114.554 0.088 0.000 3.009 164 T HA 0.180 4.529 4.350 -0.002 0.000 0.258 164 T C 1.932 176.665 174.700 0.055 0.000 1.063 164 T CA 0.759 62.915 62.100 0.093 0.000 1.139 164 T CB -0.177 68.792 68.868 0.168 0.000 0.890 164 T HN 0.280 nan 8.240 nan 0.000 0.471 165 L N 0.494 121.724 121.223 0.011 0.000 2.179 165 L HA 0.379 4.717 4.340 -0.002 0.000 0.208 165 L C 0.817 177.642 176.870 -0.076 0.000 1.096 165 L CA 0.251 55.117 54.840 0.043 0.000 0.779 165 L CB 0.190 42.279 42.059 0.051 0.000 0.922 165 L HN 0.260 nan 8.230 nan 0.000 0.443 166 V N -1.046 118.727 119.914 -0.235 0.000 3.108 166 V HA 0.662 4.781 4.120 -0.002 0.000 0.287 166 V C -1.488 174.429 176.094 -0.295 0.000 1.436 166 V CA -0.740 61.246 62.300 -0.523 0.000 1.001 166 V CB 1.942 33.087 31.823 -1.130 0.000 1.141 166 V HN -0.028 nan 8.190 nan 0.000 0.443 167 A N 3.421 126.081 122.820 -0.267 0.000 2.303 167 A HA 0.858 5.176 4.320 -0.002 0.000 0.317 167 A C 1.201 178.699 177.584 -0.142 0.000 1.149 167 A CA 0.417 52.371 52.037 -0.138 0.000 0.822 167 A CB 1.099 20.041 19.000 -0.097 0.000 1.131 167 A HN 2.689 nan 8.150 nan 0.000 0.493 168 G N 0.258 109.022 108.800 -0.060 0.000 2.253 168 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.209 168 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.209 168 G C 0.084 174.975 174.900 -0.016 0.000 0.997 168 G CA -0.004 45.063 45.100 -0.055 0.000 0.640 168 G HN 0.751 nan 8.290 nan 0.000 0.496 169 L N 1.645 122.861 121.223 -0.010 0.000 2.380 169 L HA 0.606 4.944 4.340 -0.002 0.000 0.273 169 L C 1.236 178.152 176.870 0.076 0.000 1.138 169 L CA 0.290 55.160 54.840 0.051 0.000 0.832 169 L CB 1.129 43.209 42.059 0.035 0.000 1.124 169 L HN 0.313 nan 8.230 nan 0.000 0.454 170 G N 0.934 109.792 108.800 0.096 0.000 3.108 170 G HA2 0.127 4.086 3.960 -0.002 0.000 0.268 170 G HA3 0.127 4.086 3.960 -0.002 0.000 0.268 170 G C 0.346 175.245 174.900 -0.001 0.000 1.361 170 G CA -0.471 44.656 45.100 0.046 0.000 1.047 170 G HN 0.545 nan 8.290 nan 0.000 0.540 171 N N -0.963 117.716 118.700 -0.036 0.000 2.166 171 N HA -0.076 4.663 4.740 -0.002 0.000 0.186 171 N C 2.183 177.596 175.510 -0.161 0.000 1.019 171 N CA 1.138 54.175 53.050 -0.023 0.000 0.856 171 N CB -0.159 38.360 38.487 0.053 0.000 0.993 171 N HN 0.486 nan 8.380 nan 0.000 0.426 172 I N -0.954 119.307 120.570 -0.516 0.000 2.133 172 I HA -0.283 3.886 4.170 -0.002 0.000 0.238 172 I C 1.363 177.176 176.117 -0.508 0.000 1.074 172 I CA 1.165 61.935 61.300 -0.883 0.000 1.342 172 I CB -0.454 36.786 38.000 -1.267 0.000 1.053 172 I HN 0.179 nan 8.210 nan 0.000 0.404 173 Y N -0.348 119.874 120.300 -0.130 0.000 2.373 173 Y HA -0.139 4.409 4.550 -0.003 0.000 0.293 173 Y C 2.516 178.421 175.900 0.007 0.000 1.129 173 Y CA 0.605 58.674 58.100 -0.052 0.000 1.226 173 Y CB -0.308 38.116 38.460 -0.060 0.000 1.000 173 Y HN -0.021 nan 8.280 nan 0.000 0.549 174 V N 0.139 120.123 119.914 0.116 0.000 2.427 174 V HA -0.244 3.875 4.120 -0.002 0.000 0.248 174 V C 1.499 177.681 176.094 0.146 0.000 1.051 174 V CA 2.264 64.639 62.300 0.125 0.000 1.048 174 V CB -0.256 31.630 31.823 0.105 0.000 0.666 174 V HN 0.311 nan 8.190 nan 0.000 0.456 175 D N -0.372 120.116 120.400 0.146 0.000 2.117 175 D HA -0.113 4.526 4.640 -0.002 0.000 0.198 175 D C 2.298 178.731 176.300 0.221 0.000 0.982 175 D CA 1.133 55.256 54.000 0.204 0.000 0.828 175 D CB -0.151 40.812 40.800 0.272 0.000 0.967 175 D HN 0.465 nan 8.370 nan 0.000 0.464 176 E N 0.278 120.581 120.200 0.171 0.000 2.106 176 E HA -0.083 4.265 4.350 -0.002 0.000 0.192 176 E C 2.374 179.147 176.600 0.289 0.000 0.984 176 E CA 0.308 56.831 56.400 0.206 0.000 0.806 176 E CB -0.250 29.548 29.700 0.165 0.000 0.750 176 E HN 0.163 nan 8.360 nan 0.000 0.458 177 V N 1.546 121.598 119.914 0.231 0.000 2.358 177 V HA -0.212 3.906 4.120 -0.002 0.000 0.246 177 V C 2.504 178.719 176.094 0.203 0.000 1.047 177 V CA 1.241 63.659 62.300 0.197 0.000 1.035 177 V CB -0.448 31.463 31.823 0.146 0.000 0.658 177 V HN 0.198 nan 8.190 nan 0.000 0.452 178 L N -1.576 119.773 121.223 0.209 0.000 2.141 178 L HA -0.197 4.141 4.340 -0.002 0.000 0.209 178 L C 2.275 179.277 176.870 0.221 0.000 1.094 178 L CA 1.971 56.923 54.840 0.187 0.000 0.763 178 L CB -0.502 41.653 42.059 0.160 0.000 0.908 178 L HN 0.556 nan 8.230 nan 0.000 0.437 179 W N 0.667 122.032 121.300 0.108 0.000 2.381 179 W HA -0.206 4.453 4.660 -0.002 0.000 0.301 179 W C 2.264 178.838 176.519 0.092 0.000 1.205 179 W CA 1.004 58.415 57.345 0.110 0.000 1.285 179 W CB -0.065 29.461 29.460 0.109 0.000 1.133 179 W HN 0.018 nan 8.180 nan 0.000 0.521 180 L N 1.683 123.083 121.223 0.296 0.000 2.046 180 L HA 0.016 4.354 4.340 -0.002 0.000 0.208 180 L C 2.213 179.036 176.870 -0.079 0.000 1.077 180 L CA 2.636 57.514 54.840 0.063 0.000 0.747 180 L CB -1.227 40.967 42.059 0.226 0.000 0.896 180 L HN 0.061 nan 8.230 nan 0.000 0.432 181 A N -1.281 121.544 122.820 0.008 0.000 2.251 181 A HA 0.064 4.383 4.320 -0.002 0.000 0.209 181 A C 0.952 178.521 177.584 -0.025 0.000 1.187 181 A CA 0.185 52.225 52.037 0.005 0.000 0.823 181 A CB -0.525 18.514 19.000 0.066 0.000 0.846 181 A HN 0.491 nan 8.150 nan 0.000 0.486 182 K N -0.859 119.489 120.400 -0.086 0.000 3.150 182 K HA -0.163 4.156 4.320 -0.002 0.000 0.267 182 K C -0.876 175.737 176.600 0.021 0.000 1.028 182 K CA 0.873 57.113 56.287 -0.078 0.000 0.753 182 K CB -1.799 30.639 32.500 -0.103 0.000 1.288 182 K HN 0.593 nan 8.250 nan 0.000 0.473 183 I N 0.610 121.219 120.570 0.064 0.000 2.465 183 I HA 0.168 4.336 4.170 -0.002 0.000 0.291 183 I C 0.614 176.802 176.117 0.118 0.000 1.014 183 I CA -1.021 60.336 61.300 0.095 0.000 1.093 183 I CB 1.418 39.473 38.000 0.092 0.000 1.267 183 I HN 0.165 nan 8.210 nan 0.000 0.431 184 H N 8.351 127.438 119.070 0.029 0.000 2.722 184 H HA 0.158 4.713 4.556 -0.002 0.000 0.328 184 H C -1.716 173.582 175.328 -0.051 0.000 1.067 184 H CA -1.387 54.641 56.048 -0.035 0.000 1.447 184 H CB 1.855 31.572 29.762 -0.074 0.000 1.469 184 H HN 0.365 nan 8.280 nan 0.000 0.544 185 P HA -0.149 nan 4.420 nan 0.000 0.220 185 P C 0.380 177.681 177.300 0.002 0.000 1.144 185 P CA 1.304 64.316 63.100 -0.146 0.000 0.800 185 P CB 0.314 31.864 31.700 -0.249 0.000 0.772 186 E N -0.652 119.650 120.200 0.170 0.000 2.479 186 E HA 0.021 4.370 4.350 -0.002 0.000 0.193 186 E C 0.605 177.274 176.600 0.114 0.000 1.049 186 E CA -0.280 56.211 56.400 0.153 0.000 0.870 186 E CB -0.051 29.744 29.700 0.157 0.000 0.944 186 E HN 0.063 nan 8.360 nan 0.000 0.492 187 K N 2.696 123.177 120.400 0.135 0.000 2.472 187 K HA -0.048 4.270 4.320 -0.002 0.000 0.280 187 K C -0.437 176.199 176.600 0.060 0.000 1.028 187 K CA 0.353 56.684 56.287 0.073 0.000 1.045 187 K CB 0.255 32.804 32.500 0.082 0.000 0.902 187 K HN -0.066 nan 8.250 nan 0.000 0.478 188 E N 2.647 122.869 120.200 0.037 0.000 2.344 188 E HA -0.051 4.297 4.350 -0.002 0.000 0.270 188 E C 0.855 177.481 176.600 0.044 0.000 1.021 188 E CA 0.371 56.794 56.400 0.038 0.000 0.887 188 E CB 0.659 30.370 29.700 0.018 0.000 0.997 188 E HN 0.856 nan 8.360 nan 0.000 0.429 189 T N 0.655 115.250 114.554 0.069 0.000 2.778 189 T HA -0.252 4.096 4.350 -0.002 0.000 0.269 189 T C 1.282 175.994 174.700 0.020 0.000 1.050 189 T CA 1.696 63.830 62.100 0.057 0.000 1.137 189 T CB -0.285 68.654 68.868 0.118 0.000 0.860 189 T HN 0.523 nan 8.240 nan 0.000 0.468 190 N N 1.209 119.923 118.700 0.024 0.000 2.571 190 N HA -0.056 4.682 4.740 -0.002 0.000 0.189 190 N C 1.548 177.059 175.510 0.002 0.000 1.154 190 N CA 0.604 53.659 53.050 0.008 0.000 0.907 190 N CB -0.534 37.960 38.487 0.010 0.000 0.977 190 N HN 0.610 nan 8.380 nan 0.000 0.449 191 Q N -0.307 119.497 119.800 0.006 0.000 2.319 191 Q HA 0.265 4.604 4.340 -0.002 0.000 0.202 191 Q C -0.228 175.774 176.000 0.004 0.000 0.896 191 Q CA -0.149 55.657 55.803 0.004 0.000 0.942 191 Q CB 0.507 29.248 28.738 0.006 0.000 1.083 191 Q HN 0.416 nan 8.270 nan 0.000 0.510 192 L N 2.628 123.852 121.223 0.001 0.000 2.360 192 L HA 0.260 4.599 4.340 -0.002 0.000 0.276 192 L C 0.460 177.327 176.870 -0.004 0.000 1.121 192 L CA -0.490 54.351 54.840 0.001 0.000 0.845 192 L CB 0.294 42.347 42.059 -0.010 0.000 1.143 192 L HN 0.174 nan 8.230 nan 0.000 0.452 193 I N -0.789 119.785 120.570 0.006 0.000 3.021 193 I HA 0.182 4.350 4.170 -0.002 0.000 0.303 193 I C 1.174 177.298 176.117 0.011 0.000 1.044 193 I CA -0.562 60.741 61.300 0.005 0.000 1.266 193 I CB 0.776 38.781 38.000 0.009 0.000 1.447 193 I HN 0.718 nan 8.210 nan 0.000 0.593 194 E N 1.686 121.890 120.200 0.007 0.000 2.070 194 E HA -0.261 4.088 4.350 -0.002 0.000 0.197 194 E C 2.052 178.681 176.600 0.049 0.000 1.004 194 E CA 2.507 58.915 56.400 0.013 0.000 0.805 194 E CB 0.015 29.711 29.700 -0.008 0.000 0.744 194 E HN 0.894 nan 8.360 nan 0.000 0.451 195 S N -0.401 115.326 115.700 0.046 0.000 2.382 195 S HA -0.108 4.360 4.470 -0.002 0.000 0.228 195 S C 2.169 176.839 174.600 0.116 0.000 1.027 195 S CA 1.338 59.588 58.200 0.083 0.000 0.991 195 S CB -0.151 63.080 63.200 0.051 0.000 0.823 195 S HN 0.124 nan 8.310 nan 0.000 0.469 196 S N 1.884 117.631 115.700 0.079 0.000 2.387 196 S HA 0.191 4.660 4.470 -0.002 0.000 0.226 196 S C 1.771 176.433 174.600 0.103 0.000 1.026 196 S CA 1.105 59.351 58.200 0.077 0.000 0.972 196 S CB -0.471 62.760 63.200 0.052 0.000 0.814 196 S HN 0.507 nan 8.310 nan 0.000 0.477 197 I N 0.854 121.482 120.570 0.097 0.000 2.315 197 I HA -0.199 3.970 4.170 -0.002 0.000 0.248 197 I C 2.466 178.719 176.117 0.226 0.000 1.117 197 I CA 1.428 62.801 61.300 0.122 0.000 1.404 197 I CB -0.346 37.667 38.000 0.021 0.000 1.071 197 I HN 0.331 nan 8.210 nan 0.000 0.419 198 H N 1.136 120.260 119.070 0.091 0.000 2.357 198 H HA -0.137 4.418 4.556 -0.002 0.000 0.301 198 H C 2.127 177.538 175.328 0.137 0.000 1.082 198 H CA 1.598 57.698 56.048 0.086 0.000 1.342 198 H CB -0.080 29.700 29.762 0.031 0.000 1.389 198 H HN 0.202 nan 8.280 nan 0.000 0.511 199 L N -0.426 120.819 121.223 0.036 0.000 2.056 199 L HA -0.124 4.215 4.340 -0.002 0.000 0.207 199 L C 2.211 179.096 176.870 0.025 0.000 1.078 199 L CA 1.241 56.071 54.840 -0.017 0.000 0.749 199 L CB -0.308 41.778 42.059 0.043 0.000 0.901 199 L HN 0.387 nan 8.230 nan 0.000 0.433 200 L N -0.381 120.912 121.223 0.116 0.000 2.017 200 L HA -0.288 4.050 4.340 -0.002 0.000 0.208 200 L C 2.677 179.651 176.870 0.173 0.000 1.073 200 L CA 1.996 56.945 54.840 0.181 0.000 0.745 200 L CB -1.075 41.156 42.059 0.286 0.000 0.894 200 L HN 0.349 nan 8.230 nan 0.000 0.432 201 H N -0.444 118.676 119.070 0.083 0.000 2.289 201 H HA -0.199 4.356 4.556 -0.002 0.000 0.296 201 H C 1.620 176.853 175.328 -0.159 0.000 1.091 201 H CA 2.345 58.288 56.048 -0.176 0.000 1.274 201 H CB -0.065 29.524 29.762 -0.289 0.000 1.364 201 H HN 0.406 nan 8.280 nan 0.000 0.490 202 D N -0.091 120.271 120.400 -0.063 0.000 2.144 202 D HA -0.085 4.553 4.640 -0.002 0.000 0.200 202 D C 2.460 178.711 176.300 -0.081 0.000 0.978 202 D CA 1.117 55.077 54.000 -0.067 0.000 0.833 202 D CB -0.257 40.531 40.800 -0.021 0.000 0.961 202 D HN 0.299 nan 8.370 nan 0.000 0.470 203 S N 0.270 115.948 115.700 -0.036 0.000 2.383 203 S HA -0.057 4.411 4.470 -0.002 0.000 0.227 203 S C 2.165 176.750 174.600 -0.025 0.000 1.026 203 S CA 0.380 58.580 58.200 0.001 0.000 0.981 203 S CB -0.076 63.151 63.200 0.046 0.000 0.818 203 S HN 0.267 nan 8.310 nan 0.000 0.472 204 I N 1.303 121.843 120.570 -0.049 0.000 2.179 204 I HA -0.198 3.970 4.170 -0.002 0.000 0.242 204 I C 2.051 178.067 176.117 -0.170 0.000 1.088 204 I CA 1.303 62.554 61.300 -0.081 0.000 1.357 204 I CB -0.364 37.595 38.000 -0.069 0.000 1.051 204 I HN 0.253 nan 8.210 nan 0.000 0.409 205 I N 0.184 120.603 120.570 -0.251 0.000 2.202 205 I HA -0.235 3.934 4.170 -0.002 0.000 0.242 205 I C 2.573 178.547 176.117 -0.239 0.000 1.091 205 I CA 1.156 62.248 61.300 -0.348 0.000 1.368 205 I CB -0.416 37.167 38.000 -0.695 0.000 1.058 205 I HN 0.213 nan 8.210 nan 0.000 0.410 206 E N 0.796 120.907 120.200 -0.149 0.000 2.051 206 E HA -0.170 4.179 4.350 -0.002 0.000 0.192 206 E C 2.341 178.907 176.600 -0.057 0.000 0.991 206 E CA 1.190 57.557 56.400 -0.056 0.000 0.799 206 E CB -0.236 29.471 29.700 0.011 0.000 0.748 206 E HN 0.392 nan 8.360 nan 0.000 0.449 207 I N 1.130 121.670 120.570 -0.050 0.000 2.127 207 I HA -0.257 3.912 4.170 -0.002 0.000 0.241 207 I C 2.576 178.592 176.117 -0.168 0.000 1.075 207 I CA 1.095 62.370 61.300 -0.042 0.000 1.334 207 I CB -1.015 37.000 38.000 0.025 0.000 1.040 207 I HN 0.104 nan 8.210 nan 0.000 0.405 208 L N -0.152 120.929 121.223 -0.237 0.000 2.056 208 L HA -0.216 4.122 4.340 -0.002 0.000 0.207 208 L C 2.682 179.398 176.870 -0.257 0.000 1.078 208 L CA 1.097 55.728 54.840 -0.349 0.000 0.749 208 L CB -0.628 41.243 42.059 -0.314 0.000 0.901 208 L HN 0.291 nan 8.230 nan 0.000 0.433 209 Q N 0.129 119.821 119.800 -0.181 0.000 2.167 209 Q HA -0.208 4.131 4.340 -0.002 0.000 0.202 209 Q C 2.097 178.039 176.000 -0.096 0.000 0.970 209 Q CA 1.294 57.021 55.803 -0.127 0.000 0.855 209 Q CB -0.206 28.476 28.738 -0.093 0.000 0.911 209 Q HN 0.469 nan 8.270 nan 0.000 0.438 210 K N 0.423 120.772 120.400 -0.085 0.000 2.057 210 K HA -0.050 4.269 4.320 -0.002 0.000 0.206 210 K C 1.977 178.539 176.600 -0.063 0.000 1.050 210 K CA 1.074 57.331 56.287 -0.049 0.000 0.935 210 K CB -0.017 32.472 32.500 -0.017 0.000 0.715 210 K HN 0.095 nan 8.250 nan 0.000 0.439 211 A N 1.476 124.221 122.820 -0.125 0.000 1.902 211 A HA -0.118 4.201 4.320 -0.002 0.000 0.217 211 A C 2.081 179.600 177.584 -0.108 0.000 1.181 211 A CA 1.383 53.340 52.037 -0.134 0.000 0.623 211 A CB -0.534 18.230 19.000 -0.393 0.000 0.818 211 A HN 0.351 nan 8.150 nan 0.000 0.443 212 I N -0.356 120.133 120.570 -0.135 0.000 2.179 212 I HA -0.281 3.888 4.170 -0.002 0.000 0.242 212 I C 2.564 178.646 176.117 -0.057 0.000 1.088 212 I CA 1.903 63.145 61.300 -0.096 0.000 1.357 212 I CB -0.273 37.664 38.000 -0.104 0.000 1.051 212 I HN 0.415 nan 8.210 nan 0.000 0.409 213 K N 1.537 121.907 120.400 -0.050 0.000 2.103 213 K HA -0.166 4.153 4.320 -0.002 0.000 0.207 213 K C 1.791 178.380 176.600 -0.018 0.000 1.048 213 K CA 1.452 57.722 56.287 -0.029 0.000 0.930 213 K CB -0.089 32.398 32.500 -0.022 0.000 0.716 213 K HN 0.340 nan 8.250 nan 0.000 0.444 214 L N 0.298 121.512 121.223 -0.016 0.000 2.627 214 L HA 0.160 4.498 4.340 -0.002 0.000 0.232 214 L C 0.875 177.746 176.870 0.002 0.000 1.150 214 L CA 0.345 55.184 54.840 -0.002 0.000 0.917 214 L CB 0.051 42.114 42.059 0.008 0.000 1.104 214 L HN 0.560 nan 8.230 nan 0.000 0.445 215 G N 0.288 109.084 108.800 -0.006 0.000 2.160 215 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.251 215 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.251 215 G C 0.715 175.624 174.900 0.015 0.000 1.008 215 G CA 0.275 45.375 45.100 0.001 0.000 0.724 215 G HN 0.822 nan 8.290 nan 0.000 0.514 216 G N -1.565 107.247 108.800 0.020 0.000 2.796 216 G HA2 0.205 4.164 3.960 -0.002 0.000 0.226 216 G HA3 0.205 4.164 3.960 -0.002 0.000 0.226 216 G C -0.006 174.945 174.900 0.084 0.000 1.381 216 G CA 0.179 45.319 45.100 0.066 0.000 0.867 216 G HN 1.672 nan 8.290 nan 0.000 0.552 217 S N 0.780 116.546 115.700 0.110 0.000 2.420 217 S HA 0.701 5.170 4.470 -0.002 0.000 0.313 217 S C 0.464 175.076 174.600 0.021 0.000 1.079 217 S CA 0.001 58.231 58.200 0.050 0.000 1.104 217 S CB 1.441 64.641 63.200 0.000 0.000 0.969 217 S HN 0.882 nan 8.310 nan 0.000 0.471 224 A N 3.929 126.777 122.820 0.047 0.000 2.495 224 A HA 0.457 4.775 4.320 -0.002 0.000 0.297 224 A C -0.758 176.868 177.584 0.070 0.000 1.036 224 A CA -0.654 51.417 52.037 0.057 0.000 0.982 224 A CB 0.379 19.397 19.000 0.031 0.000 1.476 224 A HN 0.677 nan 8.150 nan 0.000 0.393 225 L N 1.881 123.167 121.223 0.106 0.000 2.578 225 L HA 0.336 4.675 4.340 -0.002 0.000 0.279 225 L C 1.540 178.463 176.870 0.088 0.000 1.227 225 L CA 1.484 56.386 54.840 0.103 0.000 0.900 225 L CB 0.280 42.426 42.059 0.145 0.000 1.144 225 L HN 1.668 nan 8.230 nan 0.000 0.496 226 G N 2.248 111.085 108.800 0.060 0.000 2.182 226 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.248 226 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.248 226 G C 0.597 175.521 174.900 0.040 0.000 1.042 226 G CA 0.324 45.453 45.100 0.048 0.000 0.775 226 G HN 0.652 nan 8.290 nan 0.000 0.501 227 S N -0.776 114.944 115.700 0.034 0.000 2.539 227 S HA 0.182 4.650 4.470 -0.002 0.000 0.221 227 S C 1.678 176.289 174.600 0.019 0.000 0.987 227 S CA 0.743 58.958 58.200 0.025 0.000 0.929 227 S CB 0.485 63.699 63.200 0.023 0.000 0.832 227 S HN 0.478 nan 8.310 nan 0.000 0.492 228 T N 2.269 116.834 114.554 0.019 0.000 3.206 228 T HA 0.214 4.563 4.350 -0.002 0.000 0.253 228 T C 1.058 175.766 174.700 0.014 0.000 1.042 228 T CA -0.140 61.969 62.100 0.014 0.000 0.931 228 T CB 0.053 68.929 68.868 0.013 0.000 1.029 228 T HN 0.403 nan 8.240 nan 0.000 0.564 229 G N 1.219 110.029 108.800 0.017 0.000 2.559 229 G HA2 0.221 4.179 3.960 -0.002 0.000 0.235 229 G HA3 0.221 4.179 3.960 -0.002 0.000 0.235 229 G C 0.367 175.277 174.900 0.017 0.000 1.266 229 G CA -0.353 44.759 45.100 0.020 0.000 0.847 229 G HN 0.379 nan 8.290 nan 0.000 0.583 230 K N 1.206 121.618 120.400 0.019 0.000 2.517 230 K HA 0.102 4.421 4.320 -0.002 0.000 0.210 230 K C 1.752 178.365 176.600 0.022 0.000 1.166 230 K CA -0.412 55.885 56.287 0.016 0.000 1.030 230 K CB 0.479 32.986 32.500 0.012 0.000 0.974 230 K HN 0.418 nan 8.250 nan 0.000 0.585 231 M N 2.316 121.939 119.600 0.037 0.000 2.296 231 M HA -0.131 4.348 4.480 -0.002 0.000 0.265 231 M C 2.146 178.473 176.300 0.045 0.000 1.064 231 M CA 1.664 56.999 55.300 0.059 0.000 1.109 231 M CB 0.016 32.684 32.600 0.114 0.000 1.396 231 M HN 0.088 nan 8.290 nan 0.000 0.430 232 Q N -0.638 119.176 119.800 0.024 0.000 2.226 232 Q HA -0.170 4.169 4.340 -0.002 0.000 0.204 232 Q C 0.743 176.738 176.000 -0.008 0.000 0.975 232 Q CA 1.515 57.318 55.803 0.001 0.000 0.866 232 Q CB -1.204 27.532 28.738 -0.004 0.000 0.915 232 Q HN 0.533 nan 8.270 nan 0.000 0.440 233 N N 0.829 119.527 118.700 -0.002 0.000 2.461 233 N HA -0.020 4.718 4.740 -0.002 0.000 0.188 233 N C 0.516 176.019 175.510 -0.011 0.000 1.134 233 N CA 0.461 53.505 53.050 -0.009 0.000 0.878 233 N CB 0.349 38.834 38.487 -0.004 0.000 0.972 233 N HN 0.372 nan 8.380 nan 0.000 0.456 234 E N 0.112 120.310 120.200 -0.004 0.000 2.526 234 E HA 0.185 4.533 4.350 -0.002 0.000 0.208 234 E C 0.346 176.930 176.600 -0.027 0.000 0.997 234 E CA -0.198 56.201 56.400 -0.002 0.000 0.961 234 E CB 0.790 30.506 29.700 0.027 0.000 1.030 234 E HN 0.296 nan 8.360 nan 0.000 0.483 235 L N 2.080 123.277 121.223 -0.045 0.000 2.499 235 L HA 0.007 4.345 4.340 -0.002 0.000 0.273 235 L C 1.542 178.299 176.870 -0.188 0.000 1.195 235 L CA 0.124 54.911 54.840 -0.089 0.000 0.882 235 L CB 0.478 42.493 42.059 -0.072 0.000 1.133 235 L HN -0.152 nan 8.230 nan 0.000 0.483 236 Q N 2.572 122.177 119.800 -0.325 0.000 2.373 236 Q HA 0.015 4.354 4.340 -0.002 0.000 0.210 236 Q C 1.367 176.978 176.000 -0.648 0.000 0.913 236 Q CA 0.832 56.256 55.803 -0.633 0.000 0.911 236 Q CB 0.772 28.727 28.738 -1.304 0.000 1.040 236 Q HN 0.843 nan 8.270 nan 0.000 0.521 237 V N -4.820 114.829 119.914 -0.441 0.000 3.193 237 V HA 0.239 4.358 4.120 -0.002 0.000 0.237 237 V C 0.575 176.534 176.094 -0.225 0.000 1.447 237 V CA -0.467 61.655 62.300 -0.296 0.000 1.227 237 V CB -0.488 31.210 31.823 -0.209 0.000 1.040 237 V HN 0.054 nan 8.190 nan 0.000 0.458 238 Y N 4.105 124.201 120.300 -0.339 0.000 2.805 238 Y HA 0.421 4.969 4.550 -0.003 0.000 0.331 238 Y C 1.435 176.944 175.900 -0.652 0.000 1.241 238 Y CA 1.309 59.045 58.100 -0.607 0.000 1.546 238 Y CB 0.189 38.404 38.460 -0.408 0.000 1.248 238 Y HN 0.753 nan 8.280 nan 0.000 0.559 239 G N 4.906 112.625 108.800 -1.801 0.000 2.203 239 G HA2 -0.312 3.646 3.960 -0.002 0.000 0.263 239 G HA3 -0.312 3.646 3.960 -0.002 0.000 0.263 239 G C 0.674 175.362 174.900 -0.353 0.000 1.012 239 G CA 0.464 45.045 45.100 -0.864 0.000 0.749 239 G HN 0.551 nan 8.290 nan 0.000 0.512 240 K N 0.749 120.988 120.400 -0.267 0.000 2.440 240 K HA 0.157 4.475 4.320 -0.002 0.000 0.206 240 K C 1.011 177.567 176.600 -0.073 0.000 1.025 240 K CA 0.150 56.349 56.287 -0.147 0.000 1.135 240 K CB 0.108 32.506 32.500 -0.170 0.000 0.856 240 K HN 0.398 nan 8.250 nan 0.000 0.502 241 T N 0.735 115.283 114.554 -0.011 0.000 2.923 241 T HA 0.092 4.441 4.350 -0.002 0.000 0.304 241 T C 1.387 176.060 174.700 -0.045 0.000 1.044 241 T CA 1.501 63.591 62.100 -0.015 0.000 1.141 241 T CB 0.405 69.269 68.868 -0.007 0.000 1.023 241 T HN 0.620 nan 8.240 nan 0.000 0.533 242 G N 2.664 111.431 108.800 -0.054 0.000 2.267 242 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.257 242 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.257 242 G C 0.057 174.929 174.900 -0.045 0.000 0.998 242 G CA 0.318 45.389 45.100 -0.047 0.000 0.620 242 G HN 0.715 nan 8.290 nan 0.000 0.529 243 E N 0.654 120.822 120.200 -0.053 0.000 2.342 243 E HA 0.490 4.838 4.350 -0.002 0.000 0.257 243 E C 0.078 176.651 176.600 -0.044 0.000 1.150 243 E CA -0.610 55.760 56.400 -0.050 0.000 0.926 243 E CB 0.454 30.115 29.700 -0.065 0.000 1.074 243 E HN 0.055 nan 8.360 nan 0.000 0.449 244 K N 1.020 121.402 120.400 -0.030 0.000 2.201 244 K HA 0.147 4.465 4.320 -0.002 0.000 0.278 244 K C -0.298 176.304 176.600 0.004 0.000 1.027 244 K CA -0.465 55.817 56.287 -0.008 0.000 0.909 244 K CB 1.165 33.667 32.500 0.003 0.000 1.062 244 K HN 0.543 nan 8.250 nan 0.000 0.465 245 C N 3.141 122.468 119.300 0.044 0.000 2.611 245 C HA -0.035 4.424 4.460 -0.002 0.000 0.416 245 C C 2.049 177.125 174.990 0.143 0.000 1.366 245 C CA 0.316 59.408 59.018 0.124 0.000 1.761 245 C CB -0.774 27.112 27.740 0.244 0.000 2.619 245 C HN 0.915 nan 8.230 nan 0.000 0.606 246 S N 4.434 120.235 115.700 0.169 0.000 2.515 246 S HA -0.049 4.419 4.470 -0.002 0.000 0.231 246 S C 1.664 176.394 174.600 0.217 0.000 0.987 246 S CA 0.790 59.088 58.200 0.163 0.000 0.936 246 S CB -0.235 63.044 63.200 0.132 0.000 0.766 246 S HN 0.925 nan 8.310 nan 0.000 0.528 247 R N -0.123 120.551 120.500 0.290 0.000 2.142 247 R HA 0.201 4.539 4.340 -0.002 0.000 0.204 247 R C 2.210 178.575 176.300 0.109 0.000 1.059 247 R CA 1.121 57.328 56.100 0.179 0.000 1.055 247 R CB -0.031 30.342 30.300 0.122 0.000 0.976 247 R HN 0.691 nan 8.270 nan 0.000 0.483 248 C N -3.008 116.363 119.300 0.119 0.000 3.580 248 C HA 0.540 4.999 4.460 -0.002 0.000 0.337 248 C C 1.468 176.498 174.990 0.066 0.000 1.412 248 C CA 0.163 59.227 59.018 0.077 0.000 1.797 248 C CB 0.709 28.489 27.740 0.067 0.000 2.470 248 C HN 0.616 nan 8.230 nan 0.000 0.691 249 G N 1.287 110.133 108.800 0.076 0.000 2.195 249 G HA2 0.088 4.047 3.960 -0.002 0.000 0.246 249 G HA3 0.088 4.047 3.960 -0.002 0.000 0.246 249 G C 0.359 175.282 174.900 0.038 0.000 0.984 249 G CA 0.296 45.427 45.100 0.050 0.000 0.633 249 G HN 1.590 nan 8.290 nan 0.000 0.525 250 A N 0.172 123.020 122.820 0.046 0.000 2.366 250 A HA 0.577 4.896 4.320 -0.002 0.000 0.249 250 A C 0.483 178.071 177.584 0.007 0.000 1.084 250 A CA 0.187 52.239 52.037 0.026 0.000 0.794 250 A CB 0.277 19.296 19.000 0.032 0.000 1.034 250 A HN 0.460 nan 8.150 nan 0.000 0.491 251 E N 0.909 121.097 120.200 -0.020 0.000 2.316 251 E HA 0.163 4.512 4.350 -0.002 0.000 0.275 251 E C -0.356 176.189 176.600 -0.092 0.000 1.029 251 E CA -0.386 55.987 56.400 -0.045 0.000 0.871 251 E CB 0.574 30.246 29.700 -0.047 0.000 1.022 251 E HN 0.403 nan 8.360 nan 0.000 0.418 252 I N 3.583 124.095 120.570 -0.097 0.000 2.598 252 I HA -0.056 4.113 4.170 -0.002 0.000 0.284 252 I C 0.769 176.761 176.117 -0.207 0.000 1.140 252 I CA 0.656 61.864 61.300 -0.154 0.000 1.420 252 I CB 0.070 38.008 38.000 -0.103 0.000 1.387 252 I HN 0.430 nan 8.210 nan 0.000 0.553 253 Q N 5.298 124.856 119.800 -0.404 0.000 2.204 253 Q HA 0.483 4.822 4.340 -0.002 0.000 0.254 253 Q C -0.347 175.506 176.000 -0.246 0.000 0.981 253 Q CA -0.890 54.705 55.803 -0.346 0.000 0.897 253 Q CB 2.562 31.031 28.738 -0.448 0.000 1.273 253 Q HN 0.411 nan 8.270 nan 0.000 0.464 254 K N 2.272 122.606 120.400 -0.111 0.000 2.426 254 K HA 0.538 4.856 4.320 -0.002 0.000 0.254 254 K C -1.163 175.434 176.600 -0.005 0.000 0.936 254 K CA -0.334 55.872 56.287 -0.135 0.000 0.801 254 K CB 0.902 33.237 32.500 -0.275 0.000 1.139 254 K HN 0.678 nan 8.250 nan 0.000 0.424 255 I N -1.057 119.545 120.570 0.054 0.000 3.322 255 I HA 0.556 4.725 4.170 -0.002 0.000 0.313 255 I C -1.244 174.874 176.117 0.002 0.000 1.129 255 I CA -1.304 60.035 61.300 0.065 0.000 0.963 255 I CB 2.040 40.125 38.000 0.142 0.000 1.273 255 I HN 0.353 nan 8.210 nan 0.000 0.473 256 K N 1.514 121.921 120.400 0.011 0.000 2.235 256 K HA 0.696 5.015 4.320 -0.002 0.000 0.266 256 K C -1.552 175.053 176.600 0.007 0.000 0.980 256 K CA -0.719 55.571 56.287 0.005 0.000 0.849 256 K CB 2.409 34.915 32.500 0.009 0.000 1.098 256 K HN 0.430 nan 8.250 nan 0.000 0.445 257 V N 2.192 122.111 119.914 0.009 0.000 2.482 257 V HA 0.307 4.426 4.120 -0.002 0.000 0.295 257 V C 0.078 176.184 176.094 0.021 0.000 1.026 257 V CA -0.656 61.649 62.300 0.009 0.000 0.856 257 V CB 1.217 33.037 31.823 -0.005 0.000 1.001 257 V HN 1.000 nan 8.190 nan 0.000 0.424 258 A N 3.966 126.797 122.820 0.018 0.000 2.783 258 A HA 0.029 4.348 4.320 -0.002 0.000 0.292 258 A C 1.774 179.371 177.584 0.022 0.000 1.495 258 A CA 1.421 53.469 52.037 0.019 0.000 0.787 258 A CB -1.522 17.492 19.000 0.024 0.000 1.017 258 A HN 2.668 nan 8.150 nan 0.000 0.516 259 G N -2.608 106.204 108.800 0.021 0.000 2.184 259 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.264 259 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.264 259 G C 0.115 175.035 174.900 0.033 0.000 0.975 259 G CA 0.835 45.949 45.100 0.023 0.000 0.642 259 G HN 1.223 nan 8.290 nan 0.000 0.536 260 R N 0.461 120.985 120.500 0.040 0.000 2.589 260 R HA 0.607 4.946 4.340 -0.002 0.000 0.293 260 R C 0.731 177.064 176.300 0.054 0.000 0.963 260 R CA -0.298 55.837 56.100 0.059 0.000 0.905 260 R CB 1.004 31.349 30.300 0.074 0.000 1.144 260 R HN 0.436 nan 8.270 nan 0.000 0.459 261 G N 1.084 109.927 108.800 0.071 0.000 2.340 261 G HA2 0.230 4.189 3.960 -0.002 0.000 0.245 261 G HA3 0.230 4.189 3.960 -0.002 0.000 0.245 261 G C -0.638 174.283 174.900 0.035 0.000 1.294 261 G CA 0.240 45.353 45.100 0.021 0.000 0.896 261 G HN 0.372 nan 8.290 nan 0.000 0.522 262 T N 2.280 116.776 114.554 -0.097 0.000 2.881 262 T HA 0.398 4.746 4.350 -0.002 0.000 0.291 262 T C -0.911 173.742 174.700 -0.078 0.000 0.990 262 T CA -0.490 61.613 62.100 0.005 0.000 0.976 262 T CB 1.104 69.984 68.868 0.019 0.000 0.970 262 T HN 0.604 nan 8.240 nan 0.000 0.438 263 H N 2.871 122.044 119.070 0.172 0.000 2.459 263 H HA 0.731 5.286 4.556 -0.003 0.000 0.332 263 H C -0.360 175.139 175.328 0.284 0.000 1.094 263 H CA -0.897 55.241 56.048 0.149 0.000 1.224 263 H CB 0.806 30.565 29.762 -0.004 0.000 1.449 263 H HN 0.706 nan 8.280 nan 0.000 0.484 264 F N -0.775 119.240 119.950 0.107 0.000 2.741 264 F HA 0.432 4.957 4.527 -0.003 0.000 0.311 264 F C -1.396 174.505 175.800 0.168 0.000 1.149 264 F CA -1.423 56.662 58.000 0.141 0.000 0.930 264 F CB 0.698 39.714 39.000 0.027 0.000 1.312 264 F HN 0.680 nan 8.300 nan 0.000 0.450 265 C N 4.152 123.582 119.300 0.216 0.000 2.265 265 C HA 0.535 4.994 4.460 -0.002 0.000 0.332 265 C C -1.416 173.670 174.990 0.160 0.000 1.248 265 C CA -1.939 57.141 59.018 0.103 0.000 1.727 265 C CB 0.612 28.561 27.740 0.349 0.000 2.348 265 C HN 0.739 nan 8.230 nan 0.000 0.519 266 P HA -0.105 nan 4.420 nan 0.000 0.221 266 P C 1.383 178.805 177.300 0.204 0.000 1.145 266 P CA 1.147 64.380 63.100 0.222 0.000 0.795 266 P CB 0.182 31.928 31.700 0.077 0.000 0.775 267 V N -1.390 118.604 119.914 0.132 0.000 2.374 267 V HA -0.140 3.978 4.120 -0.002 0.000 0.241 267 V C 2.383 178.531 176.094 0.091 0.000 1.034 267 V CA 1.619 63.978 62.300 0.099 0.000 1.037 267 V CB -1.183 30.682 31.823 0.070 0.000 0.682 267 V HN 0.139 nan 8.190 nan 0.000 0.463 268 C N -0.329 119.021 119.300 0.083 0.000 2.446 268 C HA -0.018 4.441 4.460 -0.002 0.000 0.279 268 C C 1.474 176.487 174.990 0.038 0.000 1.366 268 C CA 0.358 59.377 59.018 0.003 0.000 1.763 268 C CB -1.028 26.636 27.740 -0.126 0.000 1.929 268 C HN 0.557 nan 8.230 nan 0.000 0.509 269 Q N 0.928 120.827 119.800 0.165 0.000 2.721 269 Q HA 0.189 4.527 4.340 -0.002 0.000 0.257 269 Q C -0.642 175.533 176.000 0.292 0.000 1.070 269 Q CA -0.109 55.831 55.803 0.229 0.000 0.910 269 Q CB 0.514 29.443 28.738 0.319 0.000 1.163 269 Q HN 0.484 nan 8.270 nan 0.000 0.501 270 Q N 1.796 121.697 119.800 0.168 0.000 2.274 270 Q HA 0.043 4.381 4.340 -0.002 0.000 0.280 270 Q C -0.072 175.955 176.000 0.045 0.000 1.047 270 Q CA 0.507 56.377 55.803 0.113 0.000 0.907 270 Q CB 0.912 29.685 28.738 0.058 0.000 1.171 270 Q HN 0.380 nan 8.270 nan 0.000 0.381 271 K N 0.000 120.341 120.400 -0.099 0.000 2.780 271 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 271 K CA 0.000 56.047 56.287 -0.399 0.000 0.838 271 K CB 0.000 32.149 32.500 -0.585 0.000 1.064 271 K HN 0.000 nan 8.250 nan 0.000 0.543