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 3lw8_1_G DATA FIRST_RESID 8 DATA SEQUENCE NFGISLSHKR YFSGKVDEII RCTMGKRIVK ISSTKINTSI LSSVSEQIGE DATA SEQUENCE NITDWKNDEK KVYVSRVVNQ CIDKFCAEHS RKIGDNLRKQ IFKQVEKDYR DATA SEQUENCE ISLDINAAQS SINHLVSGSS YFKKKMDELC EGMNRSVKND TTSNVANLIS DATA SEQUENCE DQFFEKNVQY IDLKKLRGNM SDYITNLESP F 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.579 175.510 0.115 0.000 1.280 8 N CA 0.000 53.093 53.050 0.072 0.000 0.885 8 N CB 0.000 38.529 38.487 0.070 0.000 1.341 9 F N 2.313 122.263 119.950 -0.000 0.000 2.420 9 F HA 0.710 5.246 4.527 0.014 0.000 0.352 9 F C 0.491 176.294 175.800 0.006 0.000 1.108 9 F CA 0.129 58.130 58.000 0.002 0.000 1.162 9 F CB 0.747 39.749 39.000 0.004 0.000 1.118 9 F HN 0.086 nan 8.300 nan 0.000 0.510 10 G N 6.214 114.604 108.800 -0.682 0.000 2.574 10 G HA2 0.666 4.634 3.960 0.015 0.000 0.299 10 G HA3 0.666 4.634 3.960 0.015 0.000 0.299 10 G C -2.115 172.354 174.900 -0.719 0.000 1.298 10 G CA -0.844 43.859 45.100 -0.661 0.000 0.952 10 G HN 0.872 nan 8.290 nan 0.000 0.477 11 I N 0.575 120.858 120.570 -0.477 0.000 2.656 11 I HA 0.656 4.835 4.170 0.015 0.000 0.292 11 I C -0.466 175.574 176.117 -0.128 0.000 1.144 11 I CA -0.551 60.596 61.300 -0.254 0.000 1.038 11 I CB 2.298 40.182 38.000 -0.194 0.000 1.244 11 I HN 0.753 nan 8.210 nan 0.000 0.420 12 S N 6.755 122.414 115.700 -0.069 0.000 2.579 12 S HA 0.741 5.220 4.470 0.015 0.000 0.272 12 S C -1.378 173.205 174.600 -0.027 0.000 1.141 12 S CA -0.903 57.272 58.200 -0.041 0.000 0.843 12 S CB 1.834 65.010 63.200 -0.040 0.000 1.122 12 S HN 0.529 nan 8.310 nan 0.000 0.468 13 L N 2.387 123.594 121.223 -0.028 0.000 2.329 13 L HA 0.825 5.174 4.340 0.015 0.000 0.279 13 L C 0.088 176.899 176.870 -0.099 0.000 1.014 13 L CA -0.452 54.349 54.840 -0.065 0.000 0.814 13 L CB 2.041 44.068 42.059 -0.053 0.000 1.257 13 L HN 1.037 nan 8.230 nan 0.000 0.424 14 S N 0.299 115.893 115.700 -0.175 0.000 2.685 14 S HA 0.645 5.124 4.470 0.015 0.000 0.282 14 S C -1.153 173.243 174.600 -0.341 0.000 1.159 14 S CA -0.949 57.156 58.200 -0.159 0.000 0.833 14 S CB 1.837 65.008 63.200 -0.047 0.000 1.151 14 S HN 0.610 nan 8.310 nan 0.000 0.485 15 H N 0.302 119.384 119.070 0.020 0.000 2.589 15 H HA 0.576 5.140 4.556 0.015 0.000 0.335 15 H C -0.591 174.736 175.328 -0.002 0.000 1.019 15 H CA -0.506 55.555 56.048 0.022 0.000 1.213 15 H CB 1.532 31.307 29.762 0.022 0.000 1.472 15 H HN 0.657 nan 8.280 nan 0.000 0.508 16 K N 3.488 123.935 120.400 0.077 0.000 2.293 16 K HA 0.354 4.683 4.320 0.015 0.000 0.267 16 K C -0.563 176.007 176.600 -0.051 0.000 1.010 16 K CA -0.791 55.470 56.287 -0.043 0.000 0.875 16 K CB 0.977 33.402 32.500 -0.125 0.000 1.106 16 K HN 0.554 nan 8.250 nan 0.000 0.450 17 R N 3.643 124.100 120.500 -0.072 0.000 2.368 17 R HA 0.221 4.570 4.340 0.015 0.000 0.302 17 R C -1.024 175.221 176.300 -0.092 0.000 1.002 17 R CA -0.320 55.774 56.100 -0.010 0.000 0.929 17 R CB 0.560 30.866 30.300 0.011 0.000 1.073 17 R HN 0.533 nan 8.270 nan 0.000 0.464 18 Y N 2.080 122.412 120.300 0.053 0.000 2.545 18 Y HA 0.135 4.694 4.550 0.015 0.000 0.324 18 Y C 1.030 176.988 175.900 0.096 0.000 1.220 18 Y CA -0.582 57.568 58.100 0.083 0.000 1.290 18 Y CB 0.517 39.026 38.460 0.082 0.000 1.355 18 Y HN 0.626 nan 8.280 nan 0.000 0.516 19 F N 1.059 121.124 119.950 0.192 0.000 2.120 19 F HA -0.293 4.242 4.527 0.015 0.000 0.300 19 F C 2.458 178.310 175.800 0.087 0.000 1.095 19 F CA 2.080 60.142 58.000 0.104 0.000 1.249 19 F CB -0.347 38.702 39.000 0.082 0.000 0.995 19 F HN 0.517 nan 8.300 nan 0.000 0.480 20 S N -0.129 115.643 115.700 0.119 0.000 2.462 20 S HA -0.060 4.419 4.470 0.015 0.000 0.243 20 S C 1.935 176.491 174.600 -0.073 0.000 1.003 20 S CA 1.102 59.298 58.200 -0.006 0.000 0.970 20 S CB -1.134 62.104 63.200 0.062 0.000 0.762 20 S HN 1.137 nan 8.310 nan 0.000 0.510 21 G N 0.014 108.791 108.800 -0.038 0.000 2.176 21 G HA2 -0.280 3.689 3.960 0.015 0.000 0.253 21 G HA3 -0.280 3.689 3.960 0.015 0.000 0.253 21 G C 0.045 174.966 174.900 0.035 0.000 0.979 21 G CA 0.294 45.379 45.100 -0.025 0.000 0.641 21 G HN 0.635 nan 8.290 nan 0.000 0.530 22 K N 0.284 120.731 120.400 0.079 0.000 2.401 22 K HA 0.526 4.855 4.320 0.015 0.000 0.278 22 K C 0.322 177.048 176.600 0.210 0.000 1.018 22 K CA 0.070 56.420 56.287 0.104 0.000 0.981 22 K CB 1.360 33.891 32.500 0.052 0.000 0.933 22 K HN 0.173 nan 8.250 nan 0.000 0.477 23 V N 2.845 122.859 119.914 0.167 0.000 2.495 23 V HA 0.261 4.390 4.120 0.015 0.000 0.298 23 V C -0.743 175.484 176.094 0.223 0.000 1.031 23 V CA -0.882 61.531 62.300 0.189 0.000 0.871 23 V CB 1.783 33.676 31.823 0.116 0.000 0.988 23 V HN 0.702 nan 8.190 nan 0.000 0.432 24 D N 2.634 123.191 120.400 0.262 0.000 2.375 24 D HA 0.287 4.936 4.640 0.015 0.000 0.247 24 D C -0.375 176.028 176.300 0.171 0.000 1.061 24 D CA -0.480 53.657 54.000 0.227 0.000 0.834 24 D CB 2.023 42.996 40.800 0.288 0.000 1.247 24 D HN 0.689 nan 8.370 nan 0.000 0.489 25 E N 3.401 123.680 120.200 0.132 0.000 2.180 25 E HA 0.293 4.652 4.350 0.015 0.000 0.283 25 E C -0.450 176.136 176.600 -0.023 0.000 1.061 25 E CA -0.370 55.995 56.400 -0.058 0.000 0.861 25 E CB 0.542 30.229 29.700 -0.023 0.000 1.056 25 E HN 0.457 nan 8.360 nan 0.000 0.407 26 I N 6.121 126.646 120.570 -0.075 0.000 2.336 26 I HA 0.238 4.417 4.170 0.015 0.000 0.292 26 I C -0.063 176.048 176.117 -0.011 0.000 0.991 26 I CA -0.670 60.632 61.300 0.002 0.000 1.227 26 I CB 1.302 39.309 38.000 0.012 0.000 1.366 26 I HN 0.488 nan 8.210 nan 0.000 0.466 27 I N 6.833 127.429 120.570 0.043 0.000 2.301 27 I HA 0.258 4.437 4.170 0.015 0.000 0.292 27 I C 0.449 176.593 176.117 0.045 0.000 1.046 27 I CA -0.257 61.072 61.300 0.049 0.000 1.282 27 I CB 0.434 38.492 38.000 0.096 0.000 1.409 27 I HN 0.509 nan 8.210 nan 0.000 0.484 28 R N 6.596 127.106 120.500 0.017 0.000 2.198 28 R HA 0.464 4.813 4.340 0.015 0.000 0.339 28 R C -1.308 174.995 176.300 0.004 0.000 1.020 28 R CA -0.392 55.714 56.100 0.010 0.000 0.864 28 R CB 0.675 30.970 30.300 -0.007 0.000 1.105 28 R HN 0.646 nan 8.270 nan 0.000 0.463 29 C N 3.193 122.513 119.300 0.032 0.000 2.355 29 C HA 0.557 5.026 4.460 0.015 0.000 0.332 29 C C 0.333 175.349 174.990 0.043 0.000 1.255 29 C CA -0.582 58.470 59.018 0.057 0.000 1.792 29 C CB 1.153 28.994 27.740 0.168 0.000 2.300 29 C HN 0.831 nan 8.230 nan 0.000 0.515 30 T N 0.863 115.423 114.554 0.009 0.000 2.863 30 T HA 0.764 5.123 4.350 0.015 0.000 0.285 30 T C -0.869 173.892 174.700 0.103 0.000 1.009 30 T CA -0.544 61.573 62.100 0.027 0.000 0.989 30 T CB 1.604 70.458 68.868 -0.023 0.000 1.004 30 T HN 0.564 nan 8.240 nan 0.000 0.455 31 M N 3.002 122.659 119.600 0.096 0.000 2.149 31 M HA 0.558 5.046 4.480 0.015 0.000 0.273 31 M C 0.622 176.956 176.300 0.057 0.000 0.972 31 M CA 0.949 56.316 55.300 0.113 0.000 0.984 31 M CB 0.756 33.426 32.600 0.117 0.000 1.699 31 M HN 1.328 nan 8.290 nan 0.000 0.462 32 G N 4.309 113.138 108.800 0.048 0.000 2.665 32 G HA2 -0.394 3.575 3.960 0.015 0.000 0.326 32 G HA3 -0.394 3.575 3.960 0.015 0.000 0.326 32 G C 0.643 175.554 174.900 0.018 0.000 1.231 32 G CA 0.798 45.914 45.100 0.027 0.000 0.992 32 G HN 0.950 nan 8.290 nan 0.000 0.549 33 K N 2.051 122.460 120.400 0.014 0.000 2.356 33 K HA 0.153 4.482 4.320 0.015 0.000 0.195 33 K C 1.265 177.871 176.600 0.010 0.000 1.037 33 K CA 0.733 57.026 56.287 0.009 0.000 1.014 33 K CB 0.051 32.555 32.500 0.006 0.000 0.815 33 K HN 0.604 nan 8.250 nan 0.000 0.507 34 R N 0.776 121.285 120.500 0.014 0.000 2.390 34 R HA 0.405 4.754 4.340 0.015 0.000 0.291 34 R C -0.662 175.648 176.300 0.017 0.000 1.070 34 R CA -0.234 55.874 56.100 0.014 0.000 1.014 34 R CB 0.478 30.786 30.300 0.014 0.000 1.007 34 R HN 0.120 nan 8.270 nan 0.000 0.466 35 I N 4.206 124.784 120.570 0.012 0.000 2.436 35 I HA 0.314 4.492 4.170 0.015 0.000 0.289 35 I C -0.995 175.129 176.117 0.012 0.000 1.010 35 I CA -0.873 60.434 61.300 0.012 0.000 1.098 35 I CB 2.181 40.185 38.000 0.007 0.000 1.266 35 I HN 0.271 nan 8.210 nan 0.000 0.434 36 V N 6.219 126.142 119.914 0.015 0.000 2.531 36 V HA 0.415 4.544 4.120 0.015 0.000 0.301 36 V C -0.332 175.772 176.094 0.017 0.000 1.034 36 V CA -0.861 61.443 62.300 0.006 0.000 0.865 36 V CB 2.014 33.831 31.823 -0.011 0.000 0.995 36 V HN 0.600 nan 8.190 nan 0.000 0.424 37 K N 4.986 125.400 120.400 0.023 0.000 2.206 37 K HA 0.729 5.058 4.320 0.015 0.000 0.264 37 K C -1.187 175.452 176.600 0.065 0.000 0.967 37 K CA -0.513 55.801 56.287 0.045 0.000 0.844 37 K CB 2.212 34.743 32.500 0.052 0.000 1.099 37 K HN 0.527 nan 8.250 nan 0.000 0.441 38 I N 1.466 122.090 120.570 0.090 0.000 2.406 38 I HA 0.105 4.284 4.170 0.015 0.000 0.290 38 I C 0.064 176.322 176.117 0.234 0.000 0.999 38 I CA -0.664 60.721 61.300 0.143 0.000 1.124 38 I CB 2.015 40.077 38.000 0.105 0.000 1.289 38 I HN 0.478 nan 8.210 nan 0.000 0.441 39 S N 3.672 119.595 115.700 0.371 0.000 2.481 39 S HA 0.137 4.615 4.470 0.015 0.000 0.276 39 S C 1.180 175.933 174.600 0.255 0.000 1.247 39 S CA -0.380 57.980 58.200 0.266 0.000 1.053 39 S CB 0.829 64.152 63.200 0.205 0.000 0.925 39 S HN 0.675 nan 8.310 nan 0.000 0.491 40 S N 4.163 119.974 115.700 0.186 0.000 2.370 40 S HA -0.110 4.369 4.470 0.015 0.000 0.226 40 S C 1.970 176.666 174.600 0.161 0.000 1.033 40 S CA 1.957 60.263 58.200 0.177 0.000 1.011 40 S CB -0.613 62.674 63.200 0.144 0.000 0.852 40 S HN 0.889 nan 8.310 nan 0.000 0.457 41 T N 2.319 116.948 114.554 0.125 0.000 2.684 41 T HA -0.110 4.249 4.350 0.015 0.000 0.267 41 T C 1.795 176.519 174.700 0.040 0.000 1.036 41 T CA 1.242 63.392 62.100 0.083 0.000 1.148 41 T CB -0.225 68.680 68.868 0.061 0.000 0.863 41 T HN 0.409 nan 8.240 nan 0.000 0.436 42 K N 0.421 120.813 120.400 -0.012 0.000 2.026 42 K HA -0.005 4.324 4.320 0.015 0.000 0.208 42 K C 2.271 178.820 176.600 -0.086 0.000 1.048 42 K CA 1.039 57.222 56.287 -0.173 0.000 0.929 42 K CB -0.215 31.947 32.500 -0.563 0.000 0.713 42 K HN 0.264 nan 8.250 nan 0.000 0.439 43 I N 1.960 122.586 120.570 0.093 0.000 2.252 43 I HA -0.239 3.940 4.170 0.015 0.000 0.245 43 I C 1.681 177.864 176.117 0.110 0.000 1.102 43 I CA 1.315 62.718 61.300 0.171 0.000 1.385 43 I CB -1.040 37.105 38.000 0.243 0.000 1.064 43 I HN 0.197 nan 8.210 nan 0.000 0.414 44 N N 0.818 119.624 118.700 0.176 0.000 2.120 44 N HA -0.135 4.613 4.740 0.015 0.000 0.188 44 N C 1.829 177.457 175.510 0.198 0.000 1.024 44 N CA 1.720 54.952 53.050 0.302 0.000 0.852 44 N CB -0.814 37.878 38.487 0.342 0.000 1.003 44 N HN 0.290 nan 8.380 nan 0.000 0.424 45 T N 0.051 114.664 114.554 0.099 0.000 2.720 45 T HA -0.161 4.198 4.350 0.015 0.000 0.268 45 T C 2.067 176.770 174.700 0.006 0.000 1.037 45 T CA 1.623 63.747 62.100 0.041 0.000 1.144 45 T CB -0.414 68.451 68.868 -0.005 0.000 0.864 45 T HN 0.289 nan 8.240 nan 0.000 0.444 46 S N 0.456 116.150 115.700 -0.009 0.000 2.368 46 S HA -0.028 4.451 4.470 0.015 0.000 0.224 46 S C 2.061 176.623 174.600 -0.064 0.000 1.029 46 S CA 0.802 58.985 58.200 -0.028 0.000 0.988 46 S CB -0.475 62.725 63.200 0.000 0.000 0.838 46 S HN 0.475 nan 8.310 nan 0.000 0.462 47 I N 1.207 121.716 120.570 -0.102 0.000 2.179 47 I HA -0.189 3.990 4.170 0.015 0.000 0.242 47 I C 2.223 178.210 176.117 -0.217 0.000 1.088 47 I CA 1.235 62.393 61.300 -0.237 0.000 1.357 47 I CB -0.374 37.288 38.000 -0.564 0.000 1.051 47 I HN 0.311 nan 8.210 nan 0.000 0.409 48 L N 0.348 121.526 121.223 -0.073 0.000 2.083 48 L HA -0.189 4.160 4.340 0.015 0.000 0.209 48 L C 2.809 179.613 176.870 -0.111 0.000 1.083 48 L CA 1.579 56.386 54.840 -0.055 0.000 0.752 48 L CB -0.714 41.397 42.059 0.086 0.000 0.899 48 L HN 0.364 nan 8.230 nan 0.000 0.433 49 S N -1.217 114.435 115.700 -0.081 0.000 2.368 49 S HA -0.161 4.318 4.470 0.015 0.000 0.224 49 S C 2.110 176.645 174.600 -0.108 0.000 1.029 49 S CA 1.317 59.470 58.200 -0.079 0.000 0.988 49 S CB -0.483 62.685 63.200 -0.053 0.000 0.838 49 S HN 0.337 nan 8.310 nan 0.000 0.462 50 S N 1.606 117.228 115.700 -0.130 0.000 2.368 50 S HA -0.041 4.438 4.470 0.015 0.000 0.225 50 S C 1.977 176.444 174.600 -0.221 0.000 1.030 50 S CA 1.298 59.409 58.200 -0.147 0.000 0.999 50 S CB -0.697 62.423 63.200 -0.134 0.000 0.844 50 S HN 0.437 nan 8.310 nan 0.000 0.459 51 V N 1.807 121.513 119.914 -0.346 0.000 2.295 51 V HA -0.160 3.969 4.120 0.015 0.000 0.246 51 V C 2.436 178.348 176.094 -0.305 0.000 1.049 51 V CA 1.948 63.939 62.300 -0.516 0.000 1.024 51 V CB -1.001 30.249 31.823 -0.956 0.000 0.648 51 V HN 0.434 nan 8.190 nan 0.000 0.447 52 S N -0.618 114.956 115.700 -0.209 0.000 2.383 52 S HA -0.231 4.248 4.470 0.015 0.000 0.229 52 S C 1.844 176.386 174.600 -0.096 0.000 1.030 52 S CA 1.657 59.784 58.200 -0.122 0.000 1.002 52 S CB -0.254 62.897 63.200 -0.082 0.000 0.829 52 S HN 0.700 nan 8.310 nan 0.000 0.467 53 E N 1.035 121.175 120.200 -0.100 0.000 2.001 53 E HA -0.163 4.196 4.350 0.015 0.000 0.193 53 E C 2.413 178.969 176.600 -0.073 0.000 0.994 53 E CA 1.178 57.533 56.400 -0.074 0.000 0.815 53 E CB -0.179 29.480 29.700 -0.069 0.000 0.770 53 E HN 0.480 nan 8.360 nan 0.000 0.453 54 Q N -0.115 119.628 119.800 -0.094 0.000 2.123 54 Q HA -0.058 4.290 4.340 0.015 0.000 0.199 54 Q C 2.103 178.060 176.000 -0.072 0.000 0.966 54 Q CA 0.902 56.659 55.803 -0.078 0.000 0.845 54 Q CB 0.248 28.936 28.738 -0.084 0.000 0.907 54 Q HN 0.277 nan 8.270 nan 0.000 0.439 55 I N -1.513 118.990 120.570 -0.110 0.000 2.556 55 I HA 0.121 4.299 4.170 0.015 0.000 0.251 55 I C 1.689 177.780 176.117 -0.043 0.000 1.105 55 I CA 1.360 62.614 61.300 -0.076 0.000 1.436 55 I CB -1.131 36.789 38.000 -0.134 0.000 1.139 55 I HN 0.374 nan 8.210 nan 0.000 0.438 56 G N 1.648 110.411 108.800 -0.062 0.000 3.274 56 G HA2 -0.370 3.599 3.960 0.015 0.000 0.313 56 G HA3 -0.370 3.599 3.960 0.015 0.000 0.313 56 G C 0.944 175.835 174.900 -0.014 0.000 1.295 56 G CA 0.473 45.552 45.100 -0.036 0.000 1.004 56 G HN 0.371 nan 8.290 nan 0.000 0.614 57 E N 2.218 122.418 120.200 0.001 0.000 2.494 57 E HA 0.072 4.431 4.350 0.015 0.000 0.193 57 E C 0.958 177.577 176.600 0.031 0.000 1.074 57 E CA 0.639 57.047 56.400 0.014 0.000 0.867 57 E CB -0.369 29.339 29.700 0.013 0.000 0.924 57 E HN 0.614 nan 8.360 nan 0.000 0.502 58 N N -0.375 118.349 118.700 0.041 0.000 2.351 58 N HA 0.198 4.947 4.740 0.015 0.000 0.254 58 N C 0.956 176.547 175.510 0.135 0.000 1.241 58 N CA -0.141 52.956 53.050 0.079 0.000 0.883 58 N CB 0.635 39.171 38.487 0.081 0.000 1.202 58 N HN 0.053 nan 8.380 nan 0.000 0.512 59 I N 0.141 120.779 120.570 0.114 0.000 2.208 59 I HA -0.268 3.911 4.170 0.015 0.000 0.245 59 I C 1.920 178.187 176.117 0.250 0.000 1.097 59 I CA 1.274 62.688 61.300 0.190 0.000 1.363 59 I CB -0.319 37.749 38.000 0.114 0.000 1.051 59 I HN 0.235 nan 8.210 nan 0.000 0.413 60 T N 0.344 114.988 114.554 0.150 0.000 2.652 60 T HA -0.188 4.171 4.350 0.015 0.000 0.267 60 T C 1.514 176.285 174.700 0.120 0.000 1.039 60 T CA 1.768 63.936 62.100 0.114 0.000 1.153 60 T CB -0.326 68.583 68.868 0.069 0.000 0.863 60 T HN 0.343 nan 8.240 nan 0.000 0.428 61 D N -0.187 120.290 120.400 0.129 0.000 2.144 61 D HA -0.090 4.559 4.640 0.015 0.000 0.199 61 D C 1.638 178.033 176.300 0.158 0.000 0.984 61 D CA 0.754 54.826 54.000 0.119 0.000 0.834 61 D CB -0.406 40.459 40.800 0.109 0.000 0.955 61 D HN 0.547 nan 8.370 nan 0.000 0.465 62 W N 2.216 123.542 121.300 0.043 0.000 2.379 62 W HA -0.106 4.563 4.660 0.015 0.000 0.307 62 W C 2.072 178.635 176.519 0.072 0.000 1.200 62 W CA 1.278 58.658 57.345 0.058 0.000 1.297 62 W CB -0.046 29.449 29.460 0.058 0.000 1.140 62 W HN -0.174 nan 8.180 nan 0.000 0.507 63 K N -0.001 120.416 120.400 0.027 0.000 2.063 63 K HA -0.207 4.122 4.320 0.015 0.000 0.208 63 K C 1.751 178.239 176.600 -0.186 0.000 1.048 63 K CA 1.660 57.813 56.287 -0.224 0.000 0.928 63 K CB -0.478 32.011 32.500 -0.018 0.000 0.713 63 K HN 0.135 nan 8.250 nan 0.000 0.442 64 N N 1.250 119.910 118.700 -0.067 0.000 2.188 64 N HA -0.133 4.616 4.740 0.015 0.000 0.184 64 N C 1.245 176.726 175.510 -0.049 0.000 1.018 64 N CA 1.174 54.200 53.050 -0.041 0.000 0.858 64 N CB -0.298 38.188 38.487 -0.001 0.000 0.989 64 N HN 0.155 nan 8.380 nan 0.000 0.426 65 D N 0.976 121.332 120.400 -0.073 0.000 2.097 65 D HA -0.107 4.542 4.640 0.015 0.000 0.195 65 D C 1.602 177.845 176.300 -0.096 0.000 0.989 65 D CA 0.908 54.866 54.000 -0.069 0.000 0.827 65 D CB -0.058 40.711 40.800 -0.052 0.000 0.966 65 D HN 0.273 nan 8.370 nan 0.000 0.456 66 E N 0.580 120.646 120.200 -0.223 0.000 2.274 66 E HA -0.067 4.292 4.350 0.015 0.000 0.194 66 E C 1.911 178.611 176.600 0.168 0.000 0.996 66 E CA 0.254 56.586 56.400 -0.113 0.000 0.840 66 E CB 0.040 29.518 29.700 -0.368 0.000 0.772 66 E HN 0.366 nan 8.360 nan 0.000 0.491 67 K N 0.881 121.348 120.400 0.111 0.000 2.074 67 K HA -0.208 4.121 4.320 0.015 0.000 0.209 67 K C 2.197 178.927 176.600 0.216 0.000 1.048 67 K CA 1.553 57.991 56.287 0.252 0.000 0.926 67 K CB -0.028 32.520 32.500 0.079 0.000 0.713 67 K HN -0.033 nan 8.250 nan 0.000 0.444 68 K N 0.668 121.124 120.400 0.092 0.000 2.078 68 K HA -0.031 4.298 4.320 0.015 0.000 0.203 68 K C 1.905 178.514 176.600 0.015 0.000 1.043 68 K CA 0.602 56.917 56.287 0.046 0.000 0.960 68 K CB 0.116 32.634 32.500 0.030 0.000 0.761 68 K HN -0.155 nan 8.250 nan 0.000 0.448 69 V N 1.052 120.974 119.914 0.013 0.000 2.490 69 V HA -0.221 3.908 4.120 0.015 0.000 0.250 69 V C 2.064 178.115 176.094 -0.071 0.000 1.061 69 V CA 1.710 64.001 62.300 -0.017 0.000 1.064 69 V CB -0.645 31.175 31.823 -0.005 0.000 0.670 69 V HN 0.368 nan 8.190 nan 0.000 0.461 70 Y N 0.592 120.784 120.300 -0.179 0.000 2.153 70 Y HA -0.164 4.395 4.550 0.016 0.000 0.289 70 Y C 2.412 178.039 175.900 -0.455 0.000 1.127 70 Y CA 1.836 59.722 58.100 -0.357 0.000 1.131 70 Y CB -0.204 37.911 38.460 -0.576 0.000 0.995 70 Y HN 0.039 nan 8.280 nan 0.000 0.505 71 V N -0.598 119.054 119.914 -0.436 0.000 2.392 71 V HA -0.329 3.800 4.120 0.015 0.000 0.249 71 V C 2.342 178.232 176.094 -0.340 0.000 1.059 71 V CA 2.128 64.174 62.300 -0.425 0.000 1.051 71 V CB -1.046 30.586 31.823 -0.319 0.000 0.658 71 V HN 0.382 nan 8.190 nan 0.000 0.455 72 S N -0.390 115.200 115.700 -0.184 0.000 2.368 72 S HA -0.244 4.235 4.470 0.015 0.000 0.225 72 S C 2.098 176.653 174.600 -0.074 0.000 1.030 72 S CA 1.832 60.029 58.200 -0.005 0.000 0.999 72 S CB -0.440 62.842 63.200 0.137 0.000 0.844 72 S HN 0.621 nan 8.310 nan 0.000 0.459 73 R N 1.158 121.527 120.500 -0.219 0.000 2.091 73 R HA -0.117 4.232 4.340 0.015 0.000 0.238 73 R C 1.992 178.104 176.300 -0.314 0.000 1.136 73 R CA 1.599 57.536 56.100 -0.272 0.000 0.959 73 R CB -0.523 29.523 30.300 -0.424 0.000 0.856 73 R HN 0.273 nan 8.270 nan 0.000 0.437 74 V N 0.439 120.080 119.914 -0.455 0.000 2.295 74 V HA -0.222 3.907 4.120 0.015 0.000 0.246 74 V C 2.455 178.396 176.094 -0.255 0.000 1.049 74 V CA 1.704 63.782 62.300 -0.371 0.000 1.024 74 V CB -0.259 31.318 31.823 -0.410 0.000 0.648 74 V HN 0.219 nan 8.190 nan 0.000 0.447 75 V N 0.602 120.332 119.914 -0.307 0.000 2.287 75 V HA -0.272 3.857 4.120 0.015 0.000 0.248 75 V C 2.366 178.354 176.094 -0.178 0.000 1.053 75 V CA 2.246 64.332 62.300 -0.356 0.000 1.027 75 V CB -0.900 30.444 31.823 -0.799 0.000 0.646 75 V HN 0.559 nan 8.190 nan 0.000 0.447 76 N N 0.003 118.677 118.700 -0.044 0.000 2.104 76 N HA -0.200 4.549 4.740 0.015 0.000 0.190 76 N C 1.957 177.468 175.510 0.002 0.000 1.024 76 N CA 1.515 54.599 53.050 0.057 0.000 0.853 76 N CB -0.344 38.201 38.487 0.097 0.000 1.008 76 N HN 0.611 nan 8.380 nan 0.000 0.424 77 Q N -0.201 119.570 119.800 -0.049 0.000 2.096 77 Q HA -0.090 4.259 4.340 0.015 0.000 0.204 77 Q C 2.235 178.236 176.000 0.001 0.000 0.982 77 Q CA 1.314 57.096 55.803 -0.035 0.000 0.850 77 Q CB -0.141 28.555 28.738 -0.071 0.000 0.901 77 Q HN 0.437 nan 8.270 nan 0.000 0.422 78 C N -0.031 119.260 119.300 -0.015 0.000 2.450 78 C HA -0.031 4.438 4.460 0.015 0.000 0.279 78 C C 2.455 177.492 174.990 0.078 0.000 1.335 78 C CA 0.149 59.184 59.018 0.029 0.000 1.749 78 C CB -0.700 27.039 27.740 -0.001 0.000 1.963 78 C HN 0.471 nan 8.230 nan 0.000 0.501 79 I N 1.244 121.842 120.570 0.046 0.000 2.315 79 I HA -0.172 4.007 4.170 0.015 0.000 0.248 79 I C 2.065 178.267 176.117 0.141 0.000 1.117 79 I CA 1.421 62.769 61.300 0.080 0.000 1.404 79 I CB -0.510 37.524 38.000 0.056 0.000 1.071 79 I HN 0.301 nan 8.210 nan 0.000 0.419 80 D N 0.972 121.432 120.400 0.099 0.000 2.117 80 D HA -0.213 4.436 4.640 0.015 0.000 0.197 80 D C 2.074 178.443 176.300 0.114 0.000 0.987 80 D CA 1.199 55.255 54.000 0.093 0.000 0.829 80 D CB -0.210 40.622 40.800 0.053 0.000 0.961 80 D HN 0.293 nan 8.370 nan 0.000 0.460 81 K N -0.233 120.238 120.400 0.118 0.000 2.057 81 K HA -0.140 4.189 4.320 0.015 0.000 0.206 81 K C 2.175 178.875 176.600 0.166 0.000 1.050 81 K CA 0.612 56.966 56.287 0.111 0.000 0.935 81 K CB -0.293 32.264 32.500 0.095 0.000 0.715 81 K HN 0.049 nan 8.250 nan 0.000 0.439 82 F N 1.417 121.425 119.950 0.098 0.000 2.095 82 F HA -0.291 4.242 4.527 0.009 0.000 0.298 82 F C 2.208 178.134 175.800 0.210 0.000 1.104 82 F CA 1.609 59.722 58.000 0.189 0.000 1.232 82 F CB -0.394 38.660 39.000 0.090 0.000 0.987 82 F HN 0.108 nan 8.300 nan 0.000 0.475 83 C N 0.365 119.873 119.300 0.347 0.000 2.425 83 C HA -0.120 4.349 4.460 0.015 0.000 0.277 83 C C 3.131 178.172 174.990 0.084 0.000 1.280 83 C CA 1.148 60.296 59.018 0.217 0.000 1.744 83 C CB -1.842 26.009 27.740 0.184 0.000 1.989 83 C HN 0.637 nan 8.230 nan 0.000 0.491 84 A N 0.019 122.874 122.820 0.058 0.000 1.929 84 A HA -0.140 4.189 4.320 0.015 0.000 0.216 84 A C 2.028 179.577 177.584 -0.059 0.000 1.176 84 A CA 1.326 53.367 52.037 0.007 0.000 0.628 84 A CB -0.446 18.562 19.000 0.013 0.000 0.816 84 A HN 0.697 nan 8.150 nan 0.000 0.444 85 E N -1.243 118.891 120.200 -0.111 0.000 2.158 85 E HA -0.070 4.289 4.350 0.015 0.000 0.191 85 E C 0.975 177.276 176.600 -0.498 0.000 0.982 85 E CA 0.714 56.940 56.400 -0.291 0.000 0.823 85 E CB -0.054 29.446 29.700 -0.334 0.000 0.766 85 E HN 0.740 nan 8.360 nan 0.000 0.468 86 H N -0.797 118.094 119.070 -0.298 0.000 2.755 86 H HA 0.232 4.797 4.556 0.015 0.000 0.273 86 H C 0.064 175.304 175.328 -0.147 0.000 1.055 86 H CA 0.094 55.963 56.048 -0.298 0.000 1.191 86 H CB 0.898 30.312 29.762 -0.580 0.000 1.536 86 H HN -0.059 nan 8.280 nan 0.000 0.529 87 S N 1.461 117.151 115.700 -0.018 0.000 3.631 87 S HA -0.223 4.255 4.470 0.015 0.000 0.366 87 S C 0.461 175.085 174.600 0.041 0.000 0.993 87 S CA 0.810 59.014 58.200 0.007 0.000 1.167 87 S CB -1.236 61.959 63.200 -0.008 0.000 0.909 87 S HN 0.714 nan 8.310 nan 0.000 0.478 88 R N -0.863 119.680 120.500 0.071 0.000 2.799 88 R HA 0.680 5.029 4.340 0.015 0.000 0.270 88 R C -0.950 175.415 176.300 0.107 0.000 1.010 88 R CA -1.447 54.708 56.100 0.090 0.000 0.916 88 R CB 1.237 31.601 30.300 0.107 0.000 1.228 88 R HN 0.112 nan 8.270 nan 0.000 0.469 89 K N 1.620 122.073 120.400 0.088 0.000 2.205 89 K HA 0.342 4.671 4.320 0.015 0.000 0.279 89 K C -0.880 175.774 176.600 0.091 0.000 1.027 89 K CA -0.527 55.808 56.287 0.080 0.000 0.932 89 K CB 0.911 33.443 32.500 0.053 0.000 1.032 89 K HN 0.549 nan 8.250 nan 0.000 0.466 90 I N 4.103 124.725 120.570 0.087 0.000 2.328 90 I HA 0.224 4.403 4.170 0.015 0.000 0.287 90 I C 0.797 176.936 176.117 0.037 0.000 1.012 90 I CA -0.534 60.802 61.300 0.060 0.000 1.195 90 I CB 1.543 39.574 38.000 0.051 0.000 1.350 90 I HN 0.805 nan 8.210 nan 0.000 0.464 91 G N 3.588 112.404 108.800 0.026 0.000 2.653 91 G HA2 0.034 4.003 3.960 0.015 0.000 0.265 91 G HA3 0.034 4.003 3.960 0.015 0.000 0.265 91 G C 0.368 175.270 174.900 0.003 0.000 1.237 91 G CA -0.211 44.897 45.100 0.014 0.000 0.946 91 G HN 0.597 nan 8.290 nan 0.000 0.522 92 D N -0.794 119.601 120.400 -0.009 0.000 2.117 92 D HA -0.140 4.509 4.640 0.015 0.000 0.197 92 D C 2.241 178.527 176.300 -0.023 0.000 0.987 92 D CA 1.248 55.233 54.000 -0.025 0.000 0.829 92 D CB -0.137 40.643 40.800 -0.034 0.000 0.961 92 D HN 0.452 nan 8.370 nan 0.000 0.460 93 N N 0.303 118.994 118.700 -0.014 0.000 2.069 93 N HA -0.159 4.590 4.740 0.015 0.000 0.191 93 N C 1.648 177.154 175.510 -0.006 0.000 1.031 93 N CA 0.887 53.930 53.050 -0.011 0.000 0.852 93 N CB -0.430 38.054 38.487 -0.005 0.000 1.018 93 N HN 0.087 nan 8.380 nan 0.000 0.423 94 L N 1.078 122.299 121.223 -0.003 0.000 2.046 94 L HA 0.024 4.373 4.340 0.015 0.000 0.208 94 L C 2.524 179.399 176.870 0.009 0.000 1.077 94 L CA 1.558 56.395 54.840 -0.005 0.000 0.747 94 L CB -0.900 41.151 42.059 -0.013 0.000 0.896 94 L HN 0.243 nan 8.230 nan 0.000 0.432 95 R N -0.409 120.103 120.500 0.019 0.000 2.091 95 R HA -0.216 4.132 4.340 0.015 0.000 0.238 95 R C 2.283 178.646 176.300 0.105 0.000 1.136 95 R CA 1.877 58.020 56.100 0.070 0.000 0.959 95 R CB -0.122 30.197 30.300 0.031 0.000 0.856 95 R HN 0.343 nan 8.270 nan 0.000 0.437 96 K N 0.095 120.505 120.400 0.017 0.000 2.063 96 K HA -0.199 4.130 4.320 0.015 0.000 0.208 96 K C 2.331 178.964 176.600 0.055 0.000 1.048 96 K CA 2.018 58.310 56.287 0.007 0.000 0.928 96 K CB -0.102 32.381 32.500 -0.029 0.000 0.713 96 K HN 0.345 nan 8.250 nan 0.000 0.442 97 Q N 0.435 120.253 119.800 0.030 0.000 2.084 97 Q HA -0.117 4.232 4.340 0.015 0.000 0.202 97 Q C 2.189 178.190 176.000 0.001 0.000 0.978 97 Q CA 1.253 57.063 55.803 0.013 0.000 0.844 97 Q CB -0.133 28.604 28.738 -0.002 0.000 0.898 97 Q HN 0.339 nan 8.270 nan 0.000 0.426 98 I N -0.176 120.397 120.570 0.006 0.000 2.179 98 I HA -0.278 3.901 4.170 0.015 0.000 0.242 98 I C 1.869 177.907 176.117 -0.132 0.000 1.088 98 I CA 1.227 62.484 61.300 -0.071 0.000 1.357 98 I CB -0.244 37.720 38.000 -0.060 0.000 1.051 98 I HN 0.114 nan 8.210 nan 0.000 0.409 99 F N 1.273 121.138 119.950 -0.141 0.000 2.134 99 F HA -0.200 4.334 4.527 0.013 0.000 0.299 99 F C 2.468 178.190 175.800 -0.131 0.000 1.097 99 F CA 1.577 59.494 58.000 -0.139 0.000 1.264 99 F CB -0.420 38.518 39.000 -0.103 0.000 1.001 99 F HN -0.107 nan 8.300 nan 0.000 0.479 100 K N -0.507 119.933 120.400 0.067 0.000 2.097 100 K HA -0.247 4.081 4.320 0.015 0.000 0.206 100 K C 2.064 178.632 176.600 -0.054 0.000 1.049 100 K CA 1.475 57.769 56.287 0.011 0.000 0.933 100 K CB -0.250 32.258 32.500 0.013 0.000 0.717 100 K HN 0.129 nan 8.250 nan 0.000 0.442 101 Q N 0.805 120.533 119.800 -0.120 0.000 2.119 101 Q HA -0.100 4.249 4.340 0.015 0.000 0.201 101 Q C 1.782 177.610 176.000 -0.287 0.000 0.972 101 Q CA 1.360 57.056 55.803 -0.178 0.000 0.847 101 Q CB 0.040 28.663 28.738 -0.191 0.000 0.903 101 Q HN 0.077 nan 8.270 nan 0.000 0.433 102 V N 0.712 120.377 119.914 -0.415 0.000 2.358 102 V HA -0.218 3.911 4.120 0.015 0.000 0.246 102 V C 2.041 178.121 176.094 -0.024 0.000 1.047 102 V CA 2.078 64.190 62.300 -0.313 0.000 1.035 102 V CB -0.605 30.943 31.823 -0.458 0.000 0.658 102 V HN 0.413 nan 8.190 nan 0.000 0.452 103 E N 0.341 120.510 120.200 -0.051 0.000 2.058 103 E HA -0.301 4.058 4.350 0.015 0.000 0.194 103 E C 2.269 178.888 176.600 0.032 0.000 0.997 103 E CA 1.723 58.134 56.400 0.018 0.000 0.801 103 E CB -0.203 29.512 29.700 0.024 0.000 0.746 103 E HN 0.590 nan 8.360 nan 0.000 0.450 104 K N 0.952 121.352 120.400 -0.000 0.000 2.009 104 K HA -0.223 4.106 4.320 0.015 0.000 0.210 104 K C 1.610 178.204 176.600 -0.011 0.000 1.049 104 K CA 2.046 58.331 56.287 -0.003 0.000 0.929 104 K CB -0.013 32.478 32.500 -0.014 0.000 0.714 104 K HN -0.056 nan 8.250 nan 0.000 0.440 105 D N -0.434 119.949 120.400 -0.029 0.000 2.117 105 D HA -0.140 4.509 4.640 0.015 0.000 0.197 105 D C 1.493 177.644 176.300 -0.248 0.000 0.987 105 D CA 1.299 55.221 54.000 -0.129 0.000 0.829 105 D CB -0.124 40.593 40.800 -0.140 0.000 0.961 105 D HN 0.373 nan 8.370 nan 0.000 0.460 106 Y N -0.381 119.912 120.300 -0.011 0.000 2.462 106 Y HA 0.247 4.805 4.550 0.014 0.000 0.261 106 Y C 0.348 176.250 175.900 0.003 0.000 1.146 106 Y CA -0.092 58.007 58.100 -0.002 0.000 1.283 106 Y CB 0.284 38.733 38.460 -0.018 0.000 1.090 106 Y HN -0.267 nan 8.280 nan 0.000 0.526 107 R N 0.888 121.453 120.500 0.108 0.000 3.336 107 R HA -0.173 4.175 4.340 0.015 0.000 0.260 107 R C -0.735 175.613 176.300 0.080 0.000 1.032 107 R CA 0.855 56.998 56.100 0.071 0.000 0.693 107 R CB -2.514 27.816 30.300 0.049 0.000 1.134 107 R HN 0.487 nan 8.270 nan 0.000 0.433 108 I N -4.372 116.251 120.570 0.088 0.000 3.067 108 I HA 0.668 4.847 4.170 0.015 0.000 0.312 108 I C -0.151 175.995 176.117 0.048 0.000 1.073 108 I CA -1.106 60.234 61.300 0.067 0.000 1.016 108 I CB 2.541 40.580 38.000 0.065 0.000 1.227 108 I HN -0.124 nan 8.210 nan 0.000 0.456 109 S N 3.279 119.004 115.700 0.042 0.000 2.437 109 S HA 0.705 5.184 4.470 0.015 0.000 0.305 109 S C -0.324 174.305 174.600 0.049 0.000 1.109 109 S CA -0.610 57.614 58.200 0.041 0.000 1.099 109 S CB 1.209 64.427 63.200 0.030 0.000 1.004 109 S HN 0.391 nan 8.310 nan 0.000 0.475 110 L N 1.826 123.095 121.223 0.078 0.000 2.271 110 L HA 0.661 5.010 4.340 0.015 0.000 0.265 110 L C -0.688 176.239 176.870 0.095 0.000 1.013 110 L CA -0.925 53.993 54.840 0.130 0.000 0.820 110 L CB 1.355 43.577 42.059 0.272 0.000 1.352 110 L HN 0.461 nan 8.230 nan 0.000 0.443 111 D N 0.446 120.900 120.400 0.090 0.000 2.440 111 D HA 0.205 4.854 4.640 0.015 0.000 0.252 111 D C 0.465 176.626 176.300 -0.230 0.000 1.180 111 D CA -0.324 53.642 54.000 -0.057 0.000 0.894 111 D CB 1.403 42.184 40.800 -0.031 0.000 1.111 111 D HN 0.495 nan 8.370 nan 0.000 0.544 112 I N 3.157 123.387 120.570 -0.567 0.000 2.530 112 I HA -0.219 3.960 4.170 0.015 0.000 0.257 112 I C 0.712 176.523 176.117 -0.509 0.000 1.179 112 I CA 0.885 61.533 61.300 -1.087 0.000 1.440 112 I CB 0.253 37.708 38.000 -0.908 0.000 1.087 112 I HN 0.274 nan 8.210 nan 0.000 0.440 113 N N 1.310 119.847 118.700 -0.271 0.000 2.336 113 N HA 0.143 4.892 4.740 0.015 0.000 0.189 113 N C 0.416 175.874 175.510 -0.087 0.000 1.113 113 N CA 0.409 53.370 53.050 -0.149 0.000 0.858 113 N CB 0.063 38.484 38.487 -0.110 0.000 0.970 113 N HN 0.241 nan 8.380 nan 0.000 0.471 114 A N 0.157 122.934 122.820 -0.071 0.000 2.425 114 A HA 0.613 4.942 4.320 0.015 0.000 0.249 114 A C 0.843 178.405 177.584 -0.037 0.000 1.084 114 A CA 0.304 52.318 52.037 -0.039 0.000 0.781 114 A CB 0.604 19.587 19.000 -0.028 0.000 1.019 114 A HN 0.254 nan 8.150 nan 0.000 0.490 115 A N 1.501 124.296 122.820 -0.042 0.000 1.803 115 A HA 0.397 4.726 4.320 0.015 0.000 0.202 115 A C 0.561 178.099 177.584 -0.078 0.000 1.802 115 A CA 0.130 52.137 52.037 -0.050 0.000 1.096 115 A CB -0.182 18.803 19.000 -0.024 0.000 1.046 115 A HN 0.666 nan 8.150 nan 0.000 0.568 116 Q N 0.763 120.531 119.800 -0.054 0.000 2.261 116 Q HA 0.573 4.922 4.340 0.015 0.000 0.252 116 Q C -0.262 175.668 176.000 -0.116 0.000 0.915 116 Q CA 0.218 55.959 55.803 -0.104 0.000 0.915 116 Q CB 1.455 30.198 28.738 0.008 0.000 1.204 116 Q HN 0.381 nan 8.270 nan 0.000 0.421 117 S N 0.204 115.787 115.700 -0.196 0.000 2.503 117 S HA 0.357 4.836 4.470 0.015 0.000 0.301 117 S C 0.706 175.235 174.600 -0.118 0.000 1.087 117 S CA -0.203 57.965 58.200 -0.053 0.000 1.042 117 S CB 0.979 64.261 63.200 0.136 0.000 1.043 117 S HN 0.681 nan 8.310 nan 0.000 0.489 118 S N 4.391 120.161 115.700 0.118 0.000 2.481 118 S HA -0.016 4.463 4.470 0.015 0.000 0.231 118 S C 1.668 176.408 174.600 0.234 0.000 0.996 118 S CA 0.548 58.916 58.200 0.280 0.000 0.942 118 S CB -0.692 62.788 63.200 0.466 0.000 0.768 118 S HN 0.744 nan 8.310 nan 0.000 0.520 119 I N 2.590 123.281 120.570 0.202 0.000 2.179 119 I HA -0.191 3.988 4.170 0.015 0.000 0.242 119 I C 2.979 179.098 176.117 0.003 0.000 1.088 119 I CA 1.474 62.831 61.300 0.094 0.000 1.357 119 I CB -0.530 37.507 38.000 0.061 0.000 1.051 119 I HN 0.422 nan 8.210 nan 0.000 0.409 120 N N 0.623 119.338 118.700 0.024 0.000 2.120 120 N HA -0.217 4.532 4.740 0.015 0.000 0.188 120 N C 1.906 177.388 175.510 -0.047 0.000 1.024 120 N CA 1.683 54.707 53.050 -0.044 0.000 0.852 120 N CB -0.174 38.282 38.487 -0.052 0.000 1.003 120 N HN 0.498 nan 8.380 nan 0.000 0.424 121 H N 0.290 119.373 119.070 0.023 0.000 2.352 121 H HA -0.055 4.510 4.556 0.015 0.000 0.299 121 H C 2.198 177.514 175.328 -0.019 0.000 1.097 121 H CA 1.301 57.356 56.048 0.011 0.000 1.311 121 H CB 0.122 29.907 29.762 0.038 0.000 1.377 121 H HN 0.171 nan 8.280 nan 0.000 0.504 122 L N -0.262 121.018 121.223 0.095 0.000 2.109 122 L HA -0.138 4.211 4.340 0.015 0.000 0.207 122 L C 2.392 179.225 176.870 -0.063 0.000 1.086 122 L CA 0.401 55.238 54.840 -0.004 0.000 0.760 122 L CB -0.168 41.852 42.059 -0.066 0.000 0.910 122 L HN 0.153 nan 8.230 nan 0.000 0.437 123 V N -0.870 118.963 119.914 -0.135 0.000 2.295 123 V HA -0.282 3.847 4.120 0.015 0.000 0.246 123 V C 2.581 178.484 176.094 -0.319 0.000 1.049 123 V CA 2.080 64.219 62.300 -0.267 0.000 1.024 123 V CB -0.365 31.223 31.823 -0.392 0.000 0.648 123 V HN 0.368 nan 8.190 nan 0.000 0.447 124 S N 0.453 116.028 115.700 -0.208 0.000 2.382 124 S HA -0.118 4.361 4.470 0.015 0.000 0.228 124 S C 1.921 176.605 174.600 0.139 0.000 1.027 124 S CA 1.336 59.520 58.200 -0.027 0.000 0.991 124 S CB -0.498 62.732 63.200 0.050 0.000 0.823 124 S HN 0.710 nan 8.310 nan 0.000 0.469 125 G N 0.571 109.423 108.800 0.085 0.000 2.712 125 G HA2 0.026 3.995 3.960 0.015 0.000 0.212 125 G HA3 0.026 3.995 3.960 0.015 0.000 0.212 125 G C 0.481 175.445 174.900 0.106 0.000 1.142 125 G CA 0.129 45.283 45.100 0.089 0.000 0.789 125 G HN 0.482 nan 8.290 nan 0.000 0.535 126 S N 0.815 116.595 115.700 0.133 0.000 2.498 126 S HA 0.213 4.692 4.470 0.015 0.000 0.281 126 S C 2.029 176.751 174.600 0.203 0.000 1.265 126 S CA 0.446 58.744 58.200 0.163 0.000 1.071 126 S CB 0.841 64.156 63.200 0.190 0.000 0.894 126 S HN 0.420 nan 8.310 nan 0.000 0.491 127 S N 5.171 120.962 115.700 0.152 0.000 2.399 127 S HA -0.186 4.293 4.470 0.015 0.000 0.231 127 S C 1.579 176.277 174.600 0.164 0.000 1.022 127 S CA 1.083 59.360 58.200 0.129 0.000 0.983 127 S CB -0.830 62.427 63.200 0.095 0.000 0.803 127 S HN 0.900 nan 8.310 nan 0.000 0.480 128 Y N 1.884 122.235 120.300 0.086 0.000 2.114 128 Y HA -0.076 4.483 4.550 0.015 0.000 0.284 128 Y C 2.058 178.033 175.900 0.125 0.000 1.143 128 Y CA 1.254 59.407 58.100 0.090 0.000 1.135 128 Y CB -0.996 37.520 38.460 0.094 0.000 0.980 128 Y HN 0.298 nan 8.280 nan 0.000 0.499 129 F N 1.093 121.017 119.950 -0.043 0.000 2.102 129 F HA -0.169 4.366 4.527 0.015 0.000 0.298 129 F C 2.161 177.900 175.800 -0.102 0.000 1.105 129 F CA 2.169 60.099 58.000 -0.117 0.000 1.239 129 F CB -0.525 38.473 39.000 -0.004 0.000 0.991 129 F HN -0.046 nan 8.300 nan 0.000 0.474 130 K N 0.384 120.733 120.400 -0.085 0.000 2.063 130 K HA -0.253 4.076 4.320 0.015 0.000 0.208 130 K C 2.203 178.673 176.600 -0.217 0.000 1.048 130 K CA 1.871 58.043 56.287 -0.191 0.000 0.928 130 K CB -0.353 32.136 32.500 -0.018 0.000 0.713 130 K HN 0.270 nan 8.250 nan 0.000 0.442 131 K N 1.301 121.614 120.400 -0.145 0.000 2.044 131 K HA -0.211 4.118 4.320 0.015 0.000 0.210 131 K C 1.822 178.303 176.600 -0.198 0.000 1.049 131 K CA 1.531 57.740 56.287 -0.130 0.000 0.927 131 K CB 0.111 32.574 32.500 -0.062 0.000 0.713 131 K HN -0.097 nan 8.250 nan 0.000 0.443 132 K N 0.137 120.353 120.400 -0.307 0.000 2.057 132 K HA -0.094 4.235 4.320 0.015 0.000 0.207 132 K C 2.155 178.574 176.600 -0.302 0.000 1.049 132 K CA 1.223 57.327 56.287 -0.306 0.000 0.931 132 K CB -0.218 32.053 32.500 -0.383 0.000 0.714 132 K HN 0.310 nan 8.250 nan 0.000 0.440 133 M N 1.281 120.607 119.600 -0.457 0.000 2.175 133 M HA -0.109 4.380 4.480 0.015 0.000 0.264 133 M C 1.346 177.497 176.300 -0.247 0.000 1.063 133 M CA 1.374 56.422 55.300 -0.420 0.000 1.119 133 M CB -0.959 31.250 32.600 -0.653 0.000 1.377 133 M HN 0.020 nan 8.290 nan 0.000 0.415 134 D N 0.561 120.835 120.400 -0.211 0.000 2.123 134 D HA -0.157 4.492 4.640 0.015 0.000 0.196 134 D C 1.987 178.225 176.300 -0.102 0.000 0.992 134 D CA 1.251 55.173 54.000 -0.131 0.000 0.833 134 D CB -0.161 40.579 40.800 -0.100 0.000 0.954 134 D HN 0.475 nan 8.370 nan 0.000 0.455 135 E N -0.027 120.111 120.200 -0.105 0.000 2.028 135 E HA -0.139 4.220 4.350 0.015 0.000 0.191 135 E C 2.078 178.642 176.600 -0.060 0.000 0.988 135 E CA 0.302 56.659 56.400 -0.071 0.000 0.799 135 E CB -0.132 29.528 29.700 -0.066 0.000 0.755 135 E HN 0.070 nan 8.360 nan 0.000 0.447 136 L N 0.486 121.664 121.223 -0.074 0.000 2.043 136 L HA -0.183 4.166 4.340 0.015 0.000 0.212 136 L C 1.793 178.639 176.870 -0.040 0.000 1.075 136 L CA 1.738 56.552 54.840 -0.042 0.000 0.752 136 L CB -0.174 41.858 42.059 -0.046 0.000 0.891 136 L HN 0.213 nan 8.230 nan 0.000 0.432 137 C N -0.626 118.630 119.300 -0.074 0.000 2.906 137 C HA 0.175 4.644 4.460 0.015 0.000 0.274 137 C C 0.990 175.948 174.990 -0.052 0.000 1.257 137 C CA -0.959 58.017 59.018 -0.070 0.000 1.695 137 C CB -1.326 26.353 27.740 -0.102 0.000 1.958 137 C HN 0.432 nan 8.230 nan 0.000 0.619 138 E N 0.967 121.139 120.200 -0.046 0.000 2.652 138 E HA 0.229 4.588 4.350 0.015 0.000 0.255 138 E C 1.351 177.936 176.600 -0.025 0.000 0.952 138 E CA 1.106 57.485 56.400 -0.035 0.000 0.947 138 E CB 0.021 29.703 29.700 -0.030 0.000 0.912 138 E HN 0.639 nan 8.360 nan 0.000 0.489 139 G N 3.911 112.697 108.800 -0.023 0.000 2.184 139 G HA2 -0.241 3.728 3.960 0.015 0.000 0.264 139 G HA3 -0.241 3.728 3.960 0.015 0.000 0.264 139 G C 0.169 175.059 174.900 -0.017 0.000 0.975 139 G CA 0.409 45.499 45.100 -0.017 0.000 0.642 139 G HN 0.400 nan 8.290 nan 0.000 0.536 140 M N 0.970 120.556 119.600 -0.023 0.000 2.359 140 M HA 0.373 4.862 4.480 0.015 0.000 0.322 140 M C 0.851 177.135 176.300 -0.026 0.000 1.166 140 M CA -1.367 53.919 55.300 -0.024 0.000 1.067 140 M CB 0.506 33.086 32.600 -0.034 0.000 1.523 140 M HN 0.479 nan 8.290 nan 0.000 0.467 141 N N 0.714 119.401 118.700 -0.023 0.000 2.354 141 N HA 0.101 4.850 4.740 0.015 0.000 0.246 141 N C 0.534 176.027 175.510 -0.028 0.000 1.285 141 N CA -0.326 52.711 53.050 -0.022 0.000 0.925 141 N CB 0.569 39.046 38.487 -0.016 0.000 1.174 141 N HN 0.482 nan 8.380 nan 0.000 0.478 142 R N 0.229 120.714 120.500 -0.024 0.000 2.096 142 R HA -0.086 4.263 4.340 0.015 0.000 0.235 142 R C 1.936 178.218 176.300 -0.029 0.000 1.127 142 R CA 1.669 57.754 56.100 -0.026 0.000 0.968 142 R CB -1.051 29.238 30.300 -0.018 0.000 0.861 142 R HN 0.733 nan 8.270 nan 0.000 0.440 143 S N -0.894 114.791 115.700 -0.025 0.000 2.359 143 S HA -0.101 4.377 4.470 0.015 0.000 0.224 143 S C 1.874 176.450 174.600 -0.041 0.000 1.035 143 S CA 1.548 59.732 58.200 -0.027 0.000 1.018 143 S CB -0.368 62.820 63.200 -0.020 0.000 0.876 143 S HN 0.191 nan 8.310 nan 0.000 0.448 144 V N 1.832 121.718 119.914 -0.045 0.000 2.295 144 V HA -0.164 3.965 4.120 0.015 0.000 0.246 144 V C 2.535 178.566 176.094 -0.105 0.000 1.049 144 V CA 2.266 64.525 62.300 -0.069 0.000 1.024 144 V CB -0.679 31.113 31.823 -0.052 0.000 0.648 144 V HN 0.510 nan 8.190 nan 0.000 0.447 145 K N 0.068 120.417 120.400 -0.084 0.000 2.032 145 K HA -0.214 4.115 4.320 0.015 0.000 0.209 145 K C 2.103 178.650 176.600 -0.088 0.000 1.048 145 K CA 1.807 58.037 56.287 -0.096 0.000 0.927 145 K CB -0.191 32.265 32.500 -0.073 0.000 0.712 145 K HN 0.419 nan 8.250 nan 0.000 0.441 146 N N 1.203 119.868 118.700 -0.059 0.000 2.084 146 N HA -0.148 4.601 4.740 0.015 0.000 0.190 146 N C 1.269 176.751 175.510 -0.048 0.000 1.030 146 N CA 1.518 54.546 53.050 -0.037 0.000 0.849 146 N CB -0.344 38.130 38.487 -0.021 0.000 1.012 146 N HN 0.272 nan 8.380 nan 0.000 0.423 147 D N -0.301 120.056 120.400 -0.072 0.000 2.149 147 D HA -0.022 4.627 4.640 0.015 0.000 0.201 147 D C 1.729 177.934 176.300 -0.159 0.000 0.972 147 D CA 0.896 54.848 54.000 -0.080 0.000 0.835 147 D CB -0.461 40.300 40.800 -0.065 0.000 0.966 147 D HN 0.208 nan 8.370 nan 0.000 0.476 148 T N 0.038 114.429 114.554 -0.272 0.000 2.746 148 T HA -0.101 4.258 4.350 0.015 0.000 0.267 148 T C 1.983 176.521 174.700 -0.270 0.000 1.039 148 T CA 1.582 63.367 62.100 -0.525 0.000 1.142 148 T CB -0.447 68.049 68.868 -0.621 0.000 0.866 148 T HN 0.133 nan 8.240 nan 0.000 0.444 149 T N 2.223 116.704 114.554 -0.122 0.000 2.777 149 T HA -0.113 4.246 4.350 0.015 0.000 0.266 149 T C 2.506 177.307 174.700 0.168 0.000 1.040 149 T CA 1.592 63.721 62.100 0.048 0.000 1.141 149 T CB -0.435 68.456 68.868 0.040 0.000 0.868 149 T HN 0.605 nan 8.240 nan 0.000 0.444 150 S N 2.210 117.951 115.700 0.068 0.000 2.383 150 S HA -0.130 4.349 4.470 0.015 0.000 0.227 150 S C 2.011 176.653 174.600 0.070 0.000 1.026 150 S CA 0.944 59.186 58.200 0.070 0.000 0.981 150 S CB -0.615 62.605 63.200 0.034 0.000 0.818 150 S HN 0.448 nan 8.310 nan 0.000 0.472 151 N N 1.925 120.655 118.700 0.049 0.000 2.043 151 N HA -0.112 4.637 4.740 0.015 0.000 0.193 151 N C 1.751 177.357 175.510 0.161 0.000 1.037 151 N CA 2.018 55.126 53.050 0.096 0.000 0.851 151 N CB -0.597 37.952 38.487 0.102 0.000 1.027 151 N HN 0.383 nan 8.380 nan 0.000 0.422 152 V N 1.670 121.703 119.914 0.197 0.000 2.427 152 V HA -0.123 4.006 4.120 0.015 0.000 0.248 152 V C 2.664 178.899 176.094 0.235 0.000 1.051 152 V CA 1.654 64.126 62.300 0.287 0.000 1.048 152 V CB -1.080 30.956 31.823 0.355 0.000 0.666 152 V HN 0.427 nan 8.190 nan 0.000 0.456 153 A N 0.462 123.386 122.820 0.174 0.000 1.933 153 A HA -0.229 4.100 4.320 0.015 0.000 0.218 153 A C 2.110 179.664 177.584 -0.050 0.000 1.175 153 A CA 2.007 53.942 52.037 -0.169 0.000 0.628 153 A CB -0.618 18.235 19.000 -0.246 0.000 0.814 153 A HN 0.580 nan 8.150 nan 0.000 0.444 154 N N -0.292 118.431 118.700 0.038 0.000 2.142 154 N HA -0.123 4.626 4.740 0.015 0.000 0.186 154 N C 1.637 177.215 175.510 0.114 0.000 1.023 154 N CA 1.435 54.530 53.050 0.075 0.000 0.852 154 N CB -0.510 38.011 38.487 0.057 0.000 0.998 154 N HN 0.408 nan 8.380 nan 0.000 0.424 155 L N 1.582 122.875 121.223 0.117 0.000 2.012 155 L HA -0.039 4.310 4.340 0.015 0.000 0.210 155 L C 2.009 178.956 176.870 0.128 0.000 1.073 155 L CA 1.326 56.243 54.840 0.128 0.000 0.748 155 L CB -0.607 41.537 42.059 0.142 0.000 0.891 155 L HN 0.097 nan 8.230 nan 0.000 0.431 156 I N -1.330 119.306 120.570 0.110 0.000 2.252 156 I HA -0.279 3.900 4.170 0.015 0.000 0.245 156 I C 2.350 178.536 176.117 0.115 0.000 1.102 156 I CA 1.315 62.677 61.300 0.104 0.000 1.385 156 I CB -0.380 37.648 38.000 0.047 0.000 1.064 156 I HN 0.205 nan 8.210 nan 0.000 0.414 157 S N 0.354 116.106 115.700 0.086 0.000 2.368 157 S HA -0.185 4.294 4.470 0.015 0.000 0.225 157 S C 1.579 176.238 174.600 0.099 0.000 1.030 157 S CA 1.315 59.575 58.200 0.100 0.000 0.999 157 S CB -0.319 62.978 63.200 0.161 0.000 0.844 157 S HN 0.416 nan 8.310 nan 0.000 0.459 158 D N 1.595 122.106 120.400 0.185 0.000 2.092 158 D HA -0.162 4.487 4.640 0.015 0.000 0.193 158 D C 2.229 178.621 176.300 0.154 0.000 0.994 158 D CA 1.639 55.750 54.000 0.185 0.000 0.828 158 D CB -0.507 40.399 40.800 0.177 0.000 0.963 158 D HN 0.586 nan 8.370 nan 0.000 0.450 159 Q N -0.059 119.834 119.800 0.155 0.000 2.167 159 Q HA -0.110 4.239 4.340 0.015 0.000 0.202 159 Q C 2.065 178.141 176.000 0.127 0.000 0.970 159 Q CA 0.995 56.885 55.803 0.145 0.000 0.855 159 Q CB -1.084 27.740 28.738 0.144 0.000 0.911 159 Q HN 0.364 nan 8.270 nan 0.000 0.438 160 F N 0.656 120.631 119.950 0.041 0.000 2.095 160 F HA -0.140 4.396 4.527 0.014 0.000 0.298 160 F C 1.855 177.647 175.800 -0.013 0.000 1.104 160 F CA 1.476 59.490 58.000 0.023 0.000 1.232 160 F CB -0.378 38.635 39.000 0.022 0.000 0.987 160 F HN 0.159 nan 8.300 nan 0.000 0.475 161 F N 1.474 121.328 119.950 -0.160 0.000 2.102 161 F HA -0.159 4.377 4.527 0.016 0.000 0.298 161 F C 2.306 177.958 175.800 -0.246 0.000 1.105 161 F CA 2.174 59.989 58.000 -0.309 0.000 1.239 161 F CB -0.667 38.006 39.000 -0.544 0.000 0.991 161 F HN 0.051 nan 8.300 nan 0.000 0.474 162 E N 0.139 120.348 120.200 0.015 0.000 2.085 162 E HA -0.256 4.103 4.350 0.015 0.000 0.194 162 E C 1.993 178.570 176.600 -0.039 0.000 0.994 162 E CA 1.705 58.116 56.400 0.018 0.000 0.801 162 E CB -0.218 29.566 29.700 0.139 0.000 0.743 162 E HN 0.481 nan 8.360 nan 0.000 0.453 163 K N -0.209 120.113 120.400 -0.129 0.000 2.361 163 K HA 0.072 4.401 4.320 0.015 0.000 0.196 163 K C 1.302 177.730 176.600 -0.286 0.000 1.039 163 K CA 0.460 56.657 56.287 -0.150 0.000 1.001 163 K CB 0.332 32.767 32.500 -0.110 0.000 0.795 163 K HN 0.043 nan 8.250 nan 0.000 0.495 164 N N -0.806 117.590 118.700 -0.506 0.000 2.211 164 N HA 0.042 4.791 4.740 0.015 0.000 0.216 164 N C 0.973 176.216 175.510 -0.446 0.000 1.240 164 N CA 0.355 53.084 53.050 -0.535 0.000 0.895 164 N CB 1.446 39.338 38.487 -0.990 0.000 1.102 164 N HN -0.097 nan 8.380 nan 0.000 0.498 165 V N 0.091 119.639 119.914 -0.610 0.000 2.950 165 V HA 0.226 4.355 4.120 0.015 0.000 0.231 165 V C 0.155 175.875 176.094 -0.623 0.000 1.205 165 V CA 0.461 62.363 62.300 -0.663 0.000 1.239 165 V CB 0.954 32.176 31.823 -1.001 0.000 1.050 165 V HN 0.079 nan 8.190 nan 0.000 0.498 166 Q N -0.832 118.489 119.800 -0.798 0.000 2.378 166 Q HA 0.289 4.638 4.340 0.015 0.000 0.262 166 Q C -2.057 173.829 176.000 -0.190 0.000 0.978 166 Q CA -0.615 54.958 55.803 -0.384 0.000 0.918 166 Q CB 2.101 30.674 28.738 -0.274 0.000 1.415 166 Q HN 0.441 nan 8.270 nan 0.000 0.409 167 Y N 6.184 126.427 120.300 -0.094 0.000 2.531 167 Y HA 0.416 4.975 4.550 0.016 0.000 0.347 167 Y C -0.570 175.383 175.900 0.088 0.000 1.024 167 Y CA 0.148 58.245 58.100 -0.004 0.000 1.306 167 Y CB 0.266 38.723 38.460 -0.004 0.000 1.149 167 Y HN 0.470 nan 8.280 nan 0.000 0.527 168 I N 2.778 122.968 120.570 -0.634 0.000 2.722 168 I HA 0.355 4.534 4.170 0.015 0.000 0.295 168 I C -1.329 174.416 176.117 -0.620 0.000 1.161 168 I CA -1.211 59.797 61.300 -0.486 0.000 1.032 168 I CB 2.112 40.023 38.000 -0.149 0.000 1.244 168 I HN 0.299 nan 8.210 nan 0.000 0.421 169 D N 5.531 125.694 120.400 -0.395 0.000 2.422 169 D HA 0.293 4.942 4.640 0.015 0.000 0.227 169 D C 0.588 176.857 176.300 -0.050 0.000 1.190 169 D CA -0.046 53.848 54.000 -0.177 0.000 0.905 169 D CB 1.023 41.853 40.800 0.049 0.000 1.034 169 D HN 0.679 nan 8.370 nan 0.000 0.507 170 L N 3.345 124.540 121.223 -0.047 0.000 2.240 170 L HA -0.021 4.328 4.340 0.015 0.000 0.211 170 L C 2.440 179.316 176.870 0.010 0.000 1.106 170 L CA 0.473 55.295 54.840 -0.030 0.000 0.793 170 L CB -0.108 41.956 42.059 0.008 0.000 0.927 170 L HN 0.348 nan 8.230 nan 0.000 0.446 171 K N 1.050 121.474 120.400 0.041 0.000 2.057 171 K HA -0.256 4.073 4.320 0.015 0.000 0.207 171 K C 2.205 178.834 176.600 0.048 0.000 1.049 171 K CA 1.606 57.924 56.287 0.051 0.000 0.931 171 K CB 0.067 32.607 32.500 0.066 0.000 0.714 171 K HN 0.077 nan 8.250 nan 0.000 0.440 172 K N 0.496 120.932 120.400 0.060 0.000 2.097 172 K HA -0.140 4.188 4.320 0.015 0.000 0.205 172 K C 2.168 178.816 176.600 0.080 0.000 1.050 172 K CA 0.951 57.279 56.287 0.068 0.000 0.938 172 K CB -0.125 32.429 32.500 0.090 0.000 0.718 172 K HN 0.114 nan 8.250 nan 0.000 0.442 173 L N 1.599 122.877 121.223 0.091 0.000 1.994 173 L HA -0.143 4.206 4.340 0.015 0.000 0.208 173 L C 2.058 178.963 176.870 0.059 0.000 1.071 173 L CA 1.684 56.587 54.840 0.105 0.000 0.745 173 L CB -0.489 41.540 42.059 -0.050 0.000 0.892 173 L HN 0.099 nan 8.230 nan 0.000 0.431 174 R N -0.438 120.073 120.500 0.019 0.000 2.091 174 R HA -0.121 4.228 4.340 0.015 0.000 0.238 174 R C 2.208 178.528 176.300 0.034 0.000 1.136 174 R CA 1.278 57.388 56.100 0.017 0.000 0.959 174 R CB -1.120 29.187 30.300 0.013 0.000 0.856 174 R HN 0.602 nan 8.270 nan 0.000 0.437 175 G N 0.689 109.508 108.800 0.032 0.000 2.470 175 G HA2 -0.231 3.738 3.960 0.015 0.000 0.220 175 G HA3 -0.231 3.738 3.960 0.015 0.000 0.220 175 G C 1.146 176.043 174.900 -0.006 0.000 1.121 175 G CA 0.664 45.777 45.100 0.021 0.000 0.766 175 G HN 0.247 nan 8.290 nan 0.000 0.553 176 N N -0.427 118.259 118.700 -0.023 0.000 2.299 176 N HA 0.139 4.888 4.740 0.015 0.000 0.187 176 N C 2.024 177.447 175.510 -0.144 0.000 1.099 176 N CA -0.092 52.869 53.050 -0.148 0.000 0.867 176 N CB 0.121 38.455 38.487 -0.255 0.000 0.974 176 N HN 0.109 nan 8.380 nan 0.000 0.477 177 M N -0.043 119.579 119.600 0.037 0.000 2.175 177 M HA -0.010 4.479 4.480 0.015 0.000 0.264 177 M C 2.137 178.463 176.300 0.044 0.000 1.063 177 M CA 0.801 56.174 55.300 0.121 0.000 1.119 177 M CB -0.947 31.699 32.600 0.075 0.000 1.377 177 M HN 0.050 nan 8.290 nan 0.000 0.415 178 S N 0.702 116.436 115.700 0.057 0.000 2.359 178 S HA -0.181 4.297 4.470 0.015 0.000 0.224 178 S C 1.447 176.043 174.600 -0.008 0.000 1.035 178 S CA 1.756 60.022 58.200 0.109 0.000 1.018 178 S CB -0.144 63.189 63.200 0.221 0.000 0.876 178 S HN 0.387 nan 8.310 nan 0.000 0.448 179 D N -0.232 120.138 120.400 -0.050 0.000 2.117 179 D HA -0.064 4.585 4.640 0.015 0.000 0.197 179 D C 1.706 177.947 176.300 -0.098 0.000 0.987 179 D CA 1.111 55.051 54.000 -0.101 0.000 0.829 179 D CB -0.571 40.125 40.800 -0.173 0.000 0.961 179 D HN 0.472 nan 8.370 nan 0.000 0.460 180 Y N 0.986 121.234 120.300 -0.085 0.000 2.193 180 Y HA -0.138 4.420 4.550 0.013 0.000 0.285 180 Y C 2.388 178.190 175.900 -0.163 0.000 1.166 180 Y CA 0.467 58.503 58.100 -0.106 0.000 1.181 180 Y CB -0.562 37.835 38.460 -0.105 0.000 0.976 180 Y HN 0.029 nan 8.280 nan 0.000 0.520 181 I N -0.985 119.524 120.570 -0.101 0.000 2.162 181 I HA -0.257 3.922 4.170 0.015 0.000 0.238 181 I C 2.473 178.424 176.117 -0.277 0.000 1.076 181 I CA 1.810 62.912 61.300 -0.331 0.000 1.353 181 I CB -0.847 36.663 38.000 -0.816 0.000 1.063 181 I HN 0.211 nan 8.210 nan 0.000 0.408 182 T N -1.402 113.017 114.554 -0.225 0.000 2.881 182 T HA -0.098 4.261 4.350 0.015 0.000 0.270 182 T C 1.636 176.300 174.700 -0.060 0.000 1.068 182 T CA 1.185 63.227 62.100 -0.098 0.000 1.131 182 T CB -0.501 68.366 68.868 -0.002 0.000 0.871 182 T HN 0.177 nan 8.240 nan 0.000 0.479 183 N N 1.396 120.066 118.700 -0.051 0.000 2.289 183 N HA 0.087 4.836 4.740 0.015 0.000 0.184 183 N C 1.550 177.044 175.510 -0.026 0.000 1.016 183 N CA 0.763 53.796 53.050 -0.029 0.000 0.872 183 N CB -0.374 38.108 38.487 -0.008 0.000 0.973 183 N HN 0.448 nan 8.380 nan 0.000 0.433 184 L N 0.344 121.545 121.223 -0.036 0.000 2.567 184 L HA 0.136 4.485 4.340 0.015 0.000 0.225 184 L C 0.276 177.126 176.870 -0.034 0.000 1.119 184 L CA 0.131 54.952 54.840 -0.031 0.000 0.871 184 L CB 0.106 42.145 42.059 -0.033 0.000 1.036 184 L HN 0.009 nan 8.230 nan 0.000 0.459 185 E N 0.773 120.948 120.200 -0.043 0.000 2.354 185 E HA 0.115 4.474 4.350 0.015 0.000 0.269 185 E C 0.331 176.914 176.600 -0.027 0.000 1.036 185 E CA -0.255 56.128 56.400 -0.029 0.000 0.876 185 E CB 0.942 30.630 29.700 -0.020 0.000 1.009 185 E HN 0.136 nan 8.360 nan 0.000 0.416 186 S N 2.950 118.642 115.700 -0.013 0.000 2.593 186 S HA 0.113 4.591 4.470 0.015 0.000 0.269 186 S C -1.239 173.323 174.600 -0.064 0.000 1.334 186 S CA -1.172 57.017 58.200 -0.018 0.000 1.015 186 S CB 0.767 63.981 63.200 0.024 0.000 0.912 186 S HN 0.401 nan 8.310 nan 0.000 0.541 187 P HA 0.065 nan 4.420 nan 0.000 0.218 187 P C 0.004 177.024 177.300 -0.468 0.000 1.149 187 P CA 0.994 63.875 63.100 -0.365 0.000 0.817 187 P CB -0.040 31.324 31.700 -0.561 0.000 0.785 188 F N 0.000 119.959 119.950 0.014 0.000 2.286 188 F HA 0.000 4.531 4.527 0.007 0.000 0.279 188 F CA 0.000 58.009 58.000 0.015 0.000 1.383 188 F CB 0.000 39.007 39.000 0.012 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574