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 1jus_1_B DATA FIRST_RESID 2 DATA SEQUENCE NLKDKILGVA KELFIKNGYN ATTTGEIVKL SESSKGNLYY HFKTKENLFL DATA SEQUENCE EILNIEESKW QEQWKKEQIK AKTNREKFYL YNELSLTTEY YYPLQNAIIE DATA SEQUENCE FYTEYYKTNS INEKXNKLEN KYIDAYHVIF KEGNLNGEWS INDVNAVSKI DATA SEQUENCE AANAVNGIVT FTHEQNINER IKLXNKFSQI FLNGLS 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.531 175.510 0.035 0.000 1.280 2 N CA 0.000 53.068 53.050 0.031 0.000 0.885 2 N CB 0.000 38.511 38.487 0.040 0.000 1.341 3 L N 2.192 123.435 121.223 0.033 0.000 2.814 3 L HA 0.286 4.626 4.340 -0.000 0.000 0.182 3 L C 2.233 179.143 176.870 0.066 0.000 1.386 3 L CA 1.754 56.613 54.840 0.033 0.000 1.190 3 L CB -1.325 40.733 42.059 -0.003 0.000 1.399 3 L HN 0.899 nan 8.230 nan 0.000 0.685 4 K N -0.185 120.239 120.400 0.041 0.000 2.160 4 K HA -0.244 4.076 4.320 -0.000 0.000 0.206 4 K C 1.398 178.131 176.600 0.222 0.000 1.047 4 K CA 2.369 58.696 56.287 0.066 0.000 0.930 4 K CB -0.457 31.996 32.500 -0.078 0.000 0.720 4 K HN 0.322 nan 8.250 nan 0.000 0.450 5 D N 0.099 120.582 120.400 0.137 0.000 2.234 5 D HA -0.039 4.601 4.640 -0.000 0.000 0.205 5 D C 1.521 177.889 176.300 0.114 0.000 0.962 5 D CA 0.808 54.884 54.000 0.127 0.000 0.855 5 D CB 0.179 41.029 40.800 0.084 0.000 0.951 5 D HN 0.215 nan 8.370 nan 0.000 0.500 6 K N -0.507 119.955 120.400 0.103 0.000 2.400 6 K HA 0.226 4.546 4.320 -0.000 0.000 0.194 6 K C 1.454 178.109 176.600 0.093 0.000 1.033 6 K CA 0.227 56.563 56.287 0.081 0.000 1.021 6 K CB 0.220 32.756 32.500 0.060 0.000 0.808 6 K HN 0.160 nan 8.250 nan 0.000 0.505 7 I N -0.264 120.396 120.570 0.150 0.000 2.429 7 I HA -0.150 4.020 4.170 -0.000 0.000 0.247 7 I C 1.596 177.775 176.117 0.103 0.000 1.099 7 I CA 0.584 61.982 61.300 0.164 0.000 1.422 7 I CB -0.087 38.124 38.000 0.352 0.000 1.112 7 I HN 0.026 nan 8.210 nan 0.000 0.430 8 L N 0.888 122.203 121.223 0.154 0.000 2.263 8 L HA -0.192 4.148 4.340 -0.000 0.000 0.216 8 L C 2.441 179.330 176.870 0.033 0.000 1.111 8 L CA 1.458 56.334 54.840 0.060 0.000 0.773 8 L CB -0.854 41.279 42.059 0.123 0.000 0.906 8 L HN 0.365 nan 8.230 nan 0.000 0.439 9 G N -0.995 107.834 108.800 0.048 0.000 2.408 9 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.213 9 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.213 9 G C 1.515 176.417 174.900 0.002 0.000 1.177 9 G CA 0.561 45.682 45.100 0.035 0.000 0.802 9 G HN 0.162 nan 8.290 nan 0.000 0.533 10 V N 1.817 121.726 119.914 -0.007 0.000 2.469 10 V HA -0.142 3.978 4.120 -0.000 0.000 0.251 10 V C 3.236 179.263 176.094 -0.113 0.000 1.064 10 V CA 1.997 64.272 62.300 -0.041 0.000 1.066 10 V CB -0.899 30.907 31.823 -0.027 0.000 0.667 10 V HN 0.467 nan 8.190 nan 0.000 0.461 11 A N 0.094 122.825 122.820 -0.148 0.000 1.840 11 A HA -0.212 4.108 4.320 -0.000 0.000 0.214 11 A C 2.331 179.761 177.584 -0.257 0.000 1.198 11 A CA 1.972 53.807 52.037 -0.336 0.000 0.608 11 A CB -0.579 18.248 19.000 -0.288 0.000 0.839 11 A HN 0.476 nan 8.150 nan 0.000 0.443 12 K N -0.504 119.873 120.400 -0.038 0.000 2.032 12 K HA -0.298 4.022 4.320 -0.000 0.000 0.218 12 K C 2.081 178.704 176.600 0.038 0.000 1.054 12 K CA 2.083 58.410 56.287 0.066 0.000 0.941 12 K CB -0.270 32.261 32.500 0.053 0.000 0.720 12 K HN 0.433 nan 8.250 nan 0.000 0.449 13 E N 0.734 120.930 120.200 -0.007 0.000 2.070 13 E HA -0.216 4.134 4.350 -0.000 0.000 0.197 13 E C 2.128 178.712 176.600 -0.026 0.000 1.004 13 E CA 1.427 57.822 56.400 -0.009 0.000 0.805 13 E CB -0.184 29.505 29.700 -0.018 0.000 0.744 13 E HN 0.271 nan 8.360 nan 0.000 0.451 14 L N -0.177 120.984 121.223 -0.104 0.000 2.005 14 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 14 L C 2.533 179.371 176.870 -0.053 0.000 1.072 14 L CA 1.535 56.288 54.840 -0.145 0.000 0.744 14 L CB -1.036 40.843 42.059 -0.300 0.000 0.895 14 L HN 0.166 nan 8.230 nan 0.000 0.433 15 F N -0.889 119.082 119.950 0.035 0.000 2.126 15 F HA -0.283 4.244 4.527 -0.000 0.000 0.299 15 F C 2.397 178.231 175.800 0.056 0.000 1.096 15 F CA 0.857 58.907 58.000 0.084 0.000 1.255 15 F CB -0.275 38.836 39.000 0.185 0.000 0.997 15 F HN 0.043 nan 8.300 nan 0.000 0.479 16 I N 0.053 120.750 120.570 0.211 0.000 2.163 16 I HA -0.291 3.879 4.170 -0.000 0.000 0.240 16 I C 2.494 178.651 176.117 0.067 0.000 1.081 16 I CA 1.412 62.773 61.300 0.102 0.000 1.353 16 I CB -0.455 37.579 38.000 0.056 0.000 1.054 16 I HN 0.060 nan 8.210 nan 0.000 0.407 17 K N 0.751 121.182 120.400 0.051 0.000 2.097 17 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 17 K C 1.581 178.202 176.600 0.034 0.000 1.050 17 K CA 1.483 57.789 56.287 0.031 0.000 0.938 17 K CB 0.149 32.657 32.500 0.012 0.000 0.718 17 K HN 0.341 nan 8.250 nan 0.000 0.442 18 N N -0.824 117.904 118.700 0.047 0.000 2.460 18 N HA 0.120 4.860 4.740 -0.000 0.000 0.193 18 N C 0.401 175.953 175.510 0.070 0.000 1.080 18 N CA 0.929 54.004 53.050 0.043 0.000 0.869 18 N CB 1.384 39.882 38.487 0.018 0.000 1.201 18 N HN 0.296 nan 8.380 nan 0.000 0.457 19 G N 0.338 109.218 108.800 0.133 0.000 2.440 19 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.684 19 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.684 19 G C -0.124 174.916 174.900 0.234 0.000 1.309 19 G CA -0.248 44.941 45.100 0.150 0.000 0.931 19 G HN 0.047 nan 8.290 nan 0.000 0.612 20 Y N 1.331 121.646 120.300 0.026 0.000 2.097 20 Y HA -0.177 4.373 4.550 -0.000 0.000 0.282 20 Y C 2.619 178.555 175.900 0.060 0.000 1.152 20 Y CA 3.161 61.215 58.100 -0.077 0.000 1.136 20 Y CB -0.284 37.915 38.460 -0.434 0.000 0.975 20 Y HN 0.594 nan 8.280 nan 0.000 0.498 21 N N 0.018 118.635 118.700 -0.139 0.000 2.220 21 N HA -0.011 4.729 4.740 -0.000 0.000 0.182 21 N C 2.031 177.487 175.510 -0.090 0.000 1.023 21 N CA 1.210 54.151 53.050 -0.181 0.000 0.856 21 N CB -0.904 37.549 38.487 -0.057 0.000 0.997 21 N HN 0.395 nan 8.380 nan 0.000 0.429 22 A N 0.497 123.302 122.820 -0.025 0.000 1.954 22 A HA -0.202 4.118 4.320 -0.000 0.000 0.222 22 A C 1.299 178.864 177.584 -0.031 0.000 1.199 22 A CA 2.076 54.106 52.037 -0.011 0.000 0.657 22 A CB -1.621 17.388 19.000 0.015 0.000 0.823 22 A HN 0.510 nan 8.150 nan 0.000 0.463 23 T N -3.313 111.218 114.554 -0.039 0.000 2.837 23 T HA 0.540 4.890 4.350 -0.000 0.000 0.285 23 T C -0.275 174.356 174.700 -0.114 0.000 0.984 23 T CA 0.149 62.192 62.100 -0.094 0.000 1.049 23 T CB 1.551 70.307 68.868 -0.186 0.000 0.947 23 T HN 0.279 nan 8.240 nan 0.000 0.472 24 T N 0.584 115.077 114.554 -0.101 0.000 2.888 24 T HA 0.490 4.840 4.350 -0.000 0.000 0.288 24 T C 1.711 176.374 174.700 -0.062 0.000 1.063 24 T CA 0.078 62.135 62.100 -0.071 0.000 1.010 24 T CB 1.342 70.186 68.868 -0.040 0.000 1.214 24 T HN 0.914 nan 8.240 nan 0.000 0.533 25 T N -0.545 113.999 114.554 -0.018 0.000 2.867 25 T HA 0.063 4.413 4.350 -0.000 0.000 0.268 25 T C 2.121 176.823 174.700 0.004 0.000 1.057 25 T CA 1.556 63.661 62.100 0.008 0.000 1.136 25 T CB -1.024 67.877 68.868 0.056 0.000 0.874 25 T HN 0.694 nan 8.240 nan 0.000 0.466 26 G N 1.656 110.456 108.800 0.000 0.000 2.459 26 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 26 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 26 G C 1.474 176.367 174.900 -0.011 0.000 1.183 26 G CA 0.946 46.047 45.100 0.001 0.000 0.776 26 G HN 0.644 nan 8.290 nan 0.000 0.552 27 E N 0.218 120.400 120.200 -0.030 0.000 2.012 27 E HA -0.126 4.224 4.350 -0.000 0.000 0.197 27 E C 2.552 179.123 176.600 -0.049 0.000 1.007 27 E CA 0.989 57.363 56.400 -0.043 0.000 0.816 27 E CB -0.269 29.392 29.700 -0.066 0.000 0.762 27 E HN 0.466 nan 8.360 nan 0.000 0.451 28 I N 0.982 121.509 120.570 -0.072 0.000 2.074 28 I HA -0.369 3.801 4.170 -0.000 0.000 0.238 28 I C 2.525 178.632 176.117 -0.017 0.000 1.037 28 I CA 1.310 62.567 61.300 -0.071 0.000 1.301 28 I CB -0.620 37.333 38.000 -0.079 0.000 1.016 28 I HN 0.026 nan 8.210 nan 0.000 0.400 29 V N 0.802 120.721 119.914 0.008 0.000 2.282 29 V HA -0.361 3.759 4.120 -0.000 0.000 0.249 29 V C 2.579 178.683 176.094 0.017 0.000 1.057 29 V CA 2.157 64.475 62.300 0.029 0.000 1.032 29 V CB -0.751 31.095 31.823 0.039 0.000 0.645 29 V HN 0.423 nan 8.190 nan 0.000 0.447 30 K N -0.455 119.949 120.400 0.005 0.000 1.987 30 K HA -0.241 4.079 4.320 -0.000 0.000 0.216 30 K C 2.212 178.813 176.600 0.002 0.000 1.051 30 K CA 2.245 58.534 56.287 0.003 0.000 0.942 30 K CB -0.452 32.047 32.500 -0.003 0.000 0.722 30 K HN 0.325 nan 8.250 nan 0.000 0.444 31 L N 1.049 122.268 121.223 -0.007 0.000 2.093 31 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 31 L C 2.367 179.238 176.870 0.002 0.000 1.085 31 L CA 1.857 56.693 54.840 -0.007 0.000 0.755 31 L CB -0.747 41.301 42.059 -0.018 0.000 0.904 31 L HN 0.177 nan 8.230 nan 0.000 0.435 32 S N -0.646 115.058 115.700 0.006 0.000 2.428 32 S HA -0.083 4.387 4.470 -0.000 0.000 0.230 32 S C 0.323 174.940 174.600 0.028 0.000 1.014 32 S CA 0.542 58.756 58.200 0.023 0.000 0.957 32 S CB -0.364 62.859 63.200 0.039 0.000 0.784 32 S HN 0.621 nan 8.310 nan 0.000 0.499 33 E N 0.672 120.886 120.200 0.023 0.000 3.117 33 E HA -0.112 4.238 4.350 -0.000 0.000 0.156 33 E C -0.824 175.794 176.600 0.029 0.000 1.699 33 E CA 0.487 56.900 56.400 0.022 0.000 0.728 33 E CB -1.634 28.076 29.700 0.017 0.000 1.091 33 E HN 0.285 nan 8.360 nan 0.000 0.369 34 S N 1.055 116.776 115.700 0.035 0.000 2.604 34 S HA 0.272 4.742 4.470 -0.000 0.000 0.296 34 S C -0.592 174.035 174.600 0.046 0.000 1.097 34 S CA -0.056 58.168 58.200 0.040 0.000 0.883 34 S CB 1.894 65.126 63.200 0.054 0.000 1.081 34 S HN 0.471 nan 8.310 nan 0.000 0.448 35 S N 2.922 118.646 115.700 0.039 0.000 2.561 35 S HA 0.097 4.567 4.470 -0.000 0.000 0.294 35 S C 1.642 176.283 174.600 0.068 0.000 1.294 35 S CA 0.778 59.005 58.200 0.044 0.000 1.055 35 S CB 0.280 63.501 63.200 0.035 0.000 0.819 35 S HN 0.761 nan 8.310 nan 0.000 0.503 36 K N 4.547 124.989 120.400 0.071 0.000 2.015 36 K HA -0.157 4.163 4.320 -0.000 0.000 0.216 36 K C 2.150 178.833 176.600 0.138 0.000 1.052 36 K CA 1.661 58.008 56.287 0.099 0.000 0.937 36 K CB -1.457 31.091 32.500 0.080 0.000 0.719 36 K HN 0.705 nan 8.250 nan 0.000 0.446 37 G N 1.466 110.340 108.800 0.122 0.000 2.596 37 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.223 37 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.223 37 G C 1.200 176.225 174.900 0.209 0.000 1.120 37 G CA 1.785 46.986 45.100 0.170 0.000 0.752 37 G HN 0.432 nan 8.290 nan 0.000 0.596 38 N N -0.045 118.736 118.700 0.136 0.000 2.021 38 N HA -0.126 4.614 4.740 -0.000 0.000 0.198 38 N C 2.153 177.755 175.510 0.154 0.000 1.041 38 N CA 1.416 54.528 53.050 0.102 0.000 0.862 38 N CB -0.313 38.213 38.487 0.065 0.000 1.048 38 N HN 0.147 nan 8.380 nan 0.000 0.427 39 L N -0.185 121.169 121.223 0.219 0.000 2.089 39 L HA -0.240 4.100 4.340 -0.000 0.000 0.213 39 L C 2.047 179.119 176.870 0.337 0.000 1.079 39 L CA 1.634 56.687 54.840 0.355 0.000 0.758 39 L CB -1.455 40.822 42.059 0.364 0.000 0.891 39 L HN 0.398 nan 8.230 nan 0.000 0.433 40 Y N -0.400 120.022 120.300 0.204 0.000 2.274 40 Y HA -0.303 4.247 4.550 -0.000 0.000 0.290 40 Y C 2.636 178.641 175.900 0.176 0.000 1.145 40 Y CA 1.064 59.274 58.100 0.183 0.000 1.203 40 Y CB -0.471 38.071 38.460 0.135 0.000 0.984 40 Y HN 0.181 nan 8.280 nan 0.000 0.533 41 Y N 0.064 120.260 120.300 -0.174 0.000 2.073 41 Y HA -0.295 4.255 4.550 -0.000 0.000 0.257 41 Y C 2.566 178.332 175.900 -0.225 0.000 1.093 41 Y CA 2.561 60.509 58.100 -0.254 0.000 1.076 41 Y CB -1.209 37.150 38.460 -0.169 0.000 0.984 41 Y HN 0.198 nan 8.280 nan 0.000 0.478 42 H N -1.379 117.513 119.070 -0.297 0.000 2.547 42 H HA 0.155 4.711 4.556 -0.000 0.000 0.266 42 H C -0.493 174.699 175.328 -0.228 0.000 0.988 42 H CA -0.214 55.579 56.048 -0.425 0.000 1.147 42 H CB -0.126 29.459 29.762 -0.294 0.000 1.365 42 H HN 0.157 nan 8.280 nan 0.000 0.589 43 F N 0.675 120.644 119.950 0.032 0.000 2.451 43 F HA 0.170 4.697 4.527 -0.000 0.000 0.367 43 F C 0.635 176.423 175.800 -0.020 0.000 1.100 43 F CA -1.162 56.857 58.000 0.031 0.000 1.171 43 F CB 1.163 40.221 39.000 0.098 0.000 1.405 43 F HN -0.139 nan 8.300 nan 0.000 0.482 44 K N 0.691 121.144 120.400 0.088 0.000 1.974 44 K HA -0.110 4.210 4.320 -0.000 0.000 0.229 44 K C 1.463 178.196 176.600 0.222 0.000 1.038 44 K CA 1.380 57.673 56.287 0.009 0.000 1.034 44 K CB -0.397 32.120 32.500 0.028 0.000 0.742 44 K HN 0.483 nan 8.250 nan 0.000 0.446 45 T N -1.104 113.586 114.554 0.227 0.000 2.914 45 T HA 0.130 4.479 4.350 -0.000 0.000 0.313 45 T C 1.194 176.063 174.700 0.281 0.000 1.137 45 T CA -0.177 62.079 62.100 0.260 0.000 0.946 45 T CB 0.558 69.567 68.868 0.234 0.000 1.558 45 T HN 0.234 nan 8.240 nan 0.000 0.565 46 K N -0.639 119.959 120.400 0.330 0.000 2.242 46 K HA 0.079 4.399 4.320 -0.000 0.000 0.200 46 K C 2.052 178.922 176.600 0.450 0.000 1.050 46 K CA 0.633 57.138 56.287 0.363 0.000 0.981 46 K CB 0.029 32.749 32.500 0.368 0.000 0.795 46 K HN 0.636 nan 8.250 nan 0.000 0.477 47 E N 0.585 121.109 120.200 0.540 0.000 2.110 47 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 47 E C 1.696 178.473 176.600 0.294 0.000 0.988 47 E CA 1.065 57.795 56.400 0.551 0.000 0.804 47 E CB -0.210 29.900 29.700 0.683 0.000 0.745 47 E HN 0.231 nan 8.360 nan 0.000 0.458 48 N N 1.190 120.041 118.700 0.251 0.000 2.069 48 N HA -0.179 4.561 4.740 -0.000 0.000 0.191 48 N C 1.765 177.324 175.510 0.082 0.000 1.031 48 N CA 0.819 53.965 53.050 0.160 0.000 0.852 48 N CB -0.163 38.427 38.487 0.172 0.000 1.018 48 N HN 0.120 nan 8.380 nan 0.000 0.423 49 L N -0.395 120.860 121.223 0.054 0.000 1.994 49 L HA 0.018 4.358 4.340 -0.000 0.000 0.208 49 L C 2.074 178.935 176.870 -0.016 0.000 1.071 49 L CA 1.622 56.362 54.840 -0.166 0.000 0.745 49 L CB -1.256 40.672 42.059 -0.218 0.000 0.892 49 L HN 0.256 nan 8.230 nan 0.000 0.431 50 F N -0.742 119.176 119.950 -0.055 0.000 2.134 50 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 50 F C 2.058 177.623 175.800 -0.392 0.000 1.097 50 F CA 1.495 59.308 58.000 -0.312 0.000 1.264 50 F CB -0.243 38.351 39.000 -0.677 0.000 1.001 50 F HN 0.120 nan 8.300 nan 0.000 0.479 51 L N 0.594 121.689 121.223 -0.212 0.000 2.191 51 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 51 L C 2.255 179.001 176.870 -0.207 0.000 1.103 51 L CA 1.550 56.246 54.840 -0.242 0.000 0.769 51 L CB -1.103 40.932 42.059 -0.040 0.000 0.908 51 L HN 0.150 nan 8.230 nan 0.000 0.438 52 E N 0.001 120.115 120.200 -0.144 0.000 2.017 52 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 52 E C 2.239 178.758 176.600 -0.134 0.000 0.997 52 E CA 1.498 57.841 56.400 -0.095 0.000 0.804 52 E CB -0.294 29.369 29.700 -0.062 0.000 0.757 52 E HN 0.437 nan 8.360 nan 0.000 0.448 53 I N 0.520 120.974 120.570 -0.193 0.000 2.194 53 I HA -0.310 3.860 4.170 -0.000 0.000 0.246 53 I C 2.295 178.275 176.117 -0.229 0.000 1.093 53 I CA 0.948 62.138 61.300 -0.185 0.000 1.355 53 I CB -0.365 37.529 38.000 -0.177 0.000 1.046 53 I HN 0.161 nan 8.210 nan 0.000 0.413 54 L N 0.458 121.446 121.223 -0.392 0.000 2.079 54 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 54 L C 2.335 179.168 176.870 -0.060 0.000 1.081 54 L CA 1.825 56.482 54.840 -0.304 0.000 0.752 54 L CB -0.910 40.894 42.059 -0.426 0.000 0.896 54 L HN 0.407 nan 8.230 nan 0.000 0.433 55 N N 0.877 119.530 118.700 -0.079 0.000 2.080 55 N HA -0.158 4.582 4.740 -0.000 0.000 0.189 55 N C 1.821 177.322 175.510 -0.016 0.000 1.036 55 N CA 1.276 54.311 53.050 -0.026 0.000 0.846 55 N CB -0.135 38.333 38.487 -0.032 0.000 1.015 55 N HN 0.183 nan 8.380 nan 0.000 0.423 56 I N 0.614 121.165 120.570 -0.032 0.000 2.163 56 I HA -0.222 3.948 4.170 -0.000 0.000 0.243 56 I C 2.191 178.281 176.117 -0.045 0.000 1.085 56 I CA 1.101 62.379 61.300 -0.037 0.000 1.347 56 I CB -0.370 37.612 38.000 -0.030 0.000 1.044 56 I HN 0.254 nan 8.210 nan 0.000 0.408 57 E N 0.484 120.684 120.200 -0.001 0.000 2.110 57 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 57 E C 2.082 178.781 176.600 0.165 0.000 0.988 57 E CA 1.007 57.453 56.400 0.076 0.000 0.804 57 E CB -0.235 29.533 29.700 0.113 0.000 0.745 57 E HN 0.410 nan 8.360 nan 0.000 0.458 58 E N 0.662 120.961 120.200 0.165 0.000 2.047 58 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 58 E C 2.159 178.790 176.600 0.052 0.000 0.987 58 E CA 0.688 57.113 56.400 0.042 0.000 0.799 58 E CB 0.004 29.675 29.700 -0.048 0.000 0.752 58 E HN 0.037 nan 8.360 nan 0.000 0.449 59 S N 0.771 116.471 115.700 -0.001 0.000 2.355 59 S HA -0.097 4.373 4.470 -0.000 0.000 0.222 59 S C 1.828 176.375 174.600 -0.089 0.000 1.031 59 S CA 0.851 59.028 58.200 -0.039 0.000 0.993 59 S CB -0.027 63.145 63.200 -0.046 0.000 0.859 59 S HN 0.169 nan 8.310 nan 0.000 0.453 60 K N 0.921 121.207 120.400 -0.190 0.000 2.044 60 K HA -0.152 4.168 4.320 -0.000 0.000 0.210 60 K C 1.845 178.307 176.600 -0.229 0.000 1.049 60 K CA 1.244 57.272 56.287 -0.431 0.000 0.927 60 K CB -0.664 31.163 32.500 -1.121 0.000 0.713 60 K HN 0.651 nan 8.250 nan 0.000 0.443 61 W N 2.093 123.292 121.300 -0.169 0.000 2.358 61 W HA -0.269 4.391 4.660 -0.000 0.000 0.303 61 W C 1.744 178.357 176.519 0.157 0.000 1.208 61 W CA 1.484 58.909 57.345 0.133 0.000 1.274 61 W CB -0.081 29.476 29.460 0.161 0.000 1.138 61 W HN 0.178 nan 8.180 nan 0.000 0.515 62 Q N 0.942 120.577 119.800 -0.275 0.000 2.170 62 Q HA -0.229 4.111 4.340 -0.000 0.000 0.203 62 Q C 2.219 178.113 176.000 -0.176 0.000 0.976 62 Q CA 2.231 57.859 55.803 -0.292 0.000 0.858 62 Q CB -0.535 28.150 28.738 -0.088 0.000 0.907 62 Q HN 0.481 nan 8.270 nan 0.000 0.433 63 E N -0.690 119.429 120.200 -0.135 0.000 2.072 63 E HA -0.210 4.140 4.350 -0.000 0.000 0.190 63 E C 1.887 178.428 176.600 -0.098 0.000 0.982 63 E CA 0.770 57.110 56.400 -0.100 0.000 0.803 63 E CB -0.005 29.648 29.700 -0.078 0.000 0.755 63 E HN 0.463 nan 8.360 nan 0.000 0.453 64 Q N 0.337 120.103 119.800 -0.056 0.000 2.096 64 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 64 Q C 2.018 177.962 176.000 -0.092 0.000 0.982 64 Q CA 1.718 57.529 55.803 0.013 0.000 0.850 64 Q CB -0.393 28.481 28.738 0.228 0.000 0.901 64 Q HN 0.551 nan 8.270 nan 0.000 0.422 65 W N 1.363 122.376 121.300 -0.480 0.000 2.358 65 W HA -0.216 4.444 4.660 0.000 0.000 0.303 65 W C 1.272 177.652 176.519 -0.232 0.000 1.208 65 W CA 1.365 58.425 57.345 -0.474 0.000 1.274 65 W CB -0.008 28.992 29.460 -0.766 0.000 1.138 65 W HN 0.096 nan 8.180 nan 0.000 0.515 66 K N 0.479 120.578 120.400 -0.501 0.000 2.097 66 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 66 K C 1.978 178.336 176.600 -0.403 0.000 1.050 66 K CA 1.351 57.317 56.287 -0.536 0.000 0.938 66 K CB -0.253 32.087 32.500 -0.268 0.000 0.718 66 K HN 0.028 nan 8.250 nan 0.000 0.442 67 K N 0.620 120.862 120.400 -0.263 0.000 2.525 67 K HA -0.055 4.265 4.320 -0.000 0.000 0.192 67 K C 0.873 177.364 176.600 -0.182 0.000 1.029 67 K CA 0.714 56.895 56.287 -0.178 0.000 1.029 67 K CB 0.294 32.738 32.500 -0.094 0.000 0.814 67 K HN 0.234 nan 8.250 nan 0.000 0.503 68 E N -0.276 119.763 120.200 -0.269 0.000 2.508 68 E HA -0.068 4.282 4.350 -0.000 0.000 0.217 68 E C 1.303 177.706 176.600 -0.329 0.000 0.896 68 E CA -0.043 56.237 56.400 -0.201 0.000 1.118 68 E CB 0.570 30.237 29.700 -0.056 0.000 1.133 68 E HN 0.313 nan 8.360 nan 0.000 0.526 69 Q N 1.109 120.487 119.800 -0.703 0.000 2.488 69 Q HA -0.024 4.316 4.340 -0.000 0.000 0.211 69 Q C 1.769 177.532 176.000 -0.394 0.000 0.967 69 Q CA 0.776 56.064 55.803 -0.858 0.000 0.926 69 Q CB -0.453 27.341 28.738 -1.572 0.000 0.992 69 Q HN 0.297 nan 8.270 nan 0.000 0.506 70 I N 1.005 121.400 120.570 -0.291 0.000 2.454 70 I HA -0.206 3.964 4.170 -0.000 0.000 0.254 70 I C 1.576 177.627 176.117 -0.109 0.000 1.156 70 I CA 1.086 62.283 61.300 -0.172 0.000 1.433 70 I CB -0.300 37.618 38.000 -0.137 0.000 1.082 70 I HN 0.136 nan 8.210 nan 0.000 0.432 71 K N 1.583 121.924 120.400 -0.097 0.000 2.551 71 K HA 0.241 4.561 4.320 -0.000 0.000 0.192 71 K C 0.433 177.026 176.600 -0.011 0.000 1.027 71 K CA 0.084 56.346 56.287 -0.042 0.000 1.059 71 K CB 0.096 32.582 32.500 -0.023 0.000 0.831 71 K HN 0.252 nan 8.250 nan 0.000 0.508 72 A N 1.363 124.173 122.820 -0.017 0.000 2.409 72 A HA 0.258 4.578 4.320 -0.000 0.000 0.300 72 A C 0.237 177.833 177.584 0.020 0.000 1.273 72 A CA -0.831 51.228 52.037 0.037 0.000 0.774 72 A CB 0.655 19.723 19.000 0.114 0.000 1.144 72 A HN 0.064 nan 8.150 nan 0.000 0.472 73 K N 0.874 121.283 120.400 0.014 0.000 2.009 73 K HA -0.069 4.251 4.320 -0.000 0.000 0.210 73 K C 1.129 177.734 176.600 0.008 0.000 1.049 73 K CA 2.013 58.301 56.287 0.001 0.000 0.929 73 K CB -0.571 31.927 32.500 -0.003 0.000 0.714 73 K HN 0.719 nan 8.250 nan 0.000 0.440 74 T N -1.705 112.867 114.554 0.029 0.000 2.934 74 T HA 0.253 4.603 4.350 -0.000 0.000 0.283 74 T C 0.574 175.322 174.700 0.080 0.000 1.005 74 T CA -0.807 61.307 62.100 0.023 0.000 1.041 74 T CB 1.403 70.279 68.868 0.015 0.000 1.042 74 T HN 0.040 nan 8.240 nan 0.000 0.505 75 N N 0.124 118.851 118.700 0.045 0.000 2.166 75 N HA -0.070 4.669 4.740 -0.000 0.000 0.186 75 N C 2.037 177.750 175.510 0.339 0.000 1.019 75 N CA 0.890 54.030 53.050 0.150 0.000 0.856 75 N CB -0.240 38.277 38.487 0.050 0.000 0.993 75 N HN 0.674 nan 8.380 nan 0.000 0.426 76 R N 1.443 122.124 120.500 0.301 0.000 2.096 76 R HA -0.191 4.149 4.340 -0.000 0.000 0.240 76 R C 1.538 178.183 176.300 0.577 0.000 1.139 76 R CA 1.708 58.133 56.100 0.542 0.000 0.952 76 R CB -0.075 30.473 30.300 0.413 0.000 0.854 76 R HN 0.342 nan 8.270 nan 0.000 0.436 77 E N 0.090 120.506 120.200 0.360 0.000 2.077 77 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 77 E C 2.012 178.854 176.600 0.402 0.000 0.989 77 E CA 1.440 58.029 56.400 0.315 0.000 0.800 77 E CB 0.046 29.841 29.700 0.159 0.000 0.746 77 E HN 0.358 nan 8.360 nan 0.000 0.452 78 K N 0.105 120.740 120.400 0.391 0.000 2.103 78 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 78 K C 1.972 178.831 176.600 0.431 0.000 1.048 78 K CA 1.045 57.633 56.287 0.503 0.000 0.930 78 K CB -0.223 32.557 32.500 0.466 0.000 0.716 78 K HN 0.073 nan 8.250 nan 0.000 0.444 79 F N 1.052 121.142 119.950 0.234 0.000 2.031 79 F HA -0.258 4.269 4.527 -0.000 0.000 0.295 79 F C 1.965 177.857 175.800 0.154 0.000 1.133 79 F CA 1.418 59.469 58.000 0.086 0.000 1.188 79 F CB -0.796 38.250 39.000 0.076 0.000 0.974 79 F HN -0.043 nan 8.300 nan 0.000 0.473 80 Y N -0.144 120.265 120.300 0.182 0.000 2.096 80 Y HA -0.325 4.225 4.550 -0.000 0.000 0.278 80 Y C 2.404 178.329 175.900 0.042 0.000 1.192 80 Y CA 1.976 60.122 58.100 0.076 0.000 1.143 80 Y CB -1.022 37.538 38.460 0.167 0.000 0.963 80 Y HN 0.216 nan 8.280 nan 0.000 0.505 81 L N -1.051 120.362 121.223 0.316 0.000 1.994 81 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 81 L C 2.225 179.218 176.870 0.204 0.000 1.071 81 L CA 1.778 56.795 54.840 0.294 0.000 0.745 81 L CB -1.252 41.063 42.059 0.427 0.000 0.892 81 L HN 0.330 nan 8.230 nan 0.000 0.431 82 Y N 0.681 120.900 120.300 -0.134 0.000 2.114 82 Y HA -0.340 4.210 4.550 -0.000 0.000 0.282 82 Y C 2.321 178.072 175.900 -0.248 0.000 1.165 82 Y CA 2.470 60.245 58.100 -0.542 0.000 1.148 82 Y CB -0.504 37.249 38.460 -1.178 0.000 0.972 82 Y HN 0.444 nan 8.280 nan 0.000 0.504 83 N N -0.426 118.189 118.700 -0.143 0.000 2.188 83 N HA -0.163 4.577 4.740 -0.000 0.000 0.184 83 N C 1.622 177.031 175.510 -0.168 0.000 1.018 83 N CA 1.157 54.099 53.050 -0.180 0.000 0.858 83 N CB -0.142 38.199 38.487 -0.244 0.000 0.989 83 N HN 0.541 nan 8.380 nan 0.000 0.426 84 E N 0.701 120.860 120.200 -0.069 0.000 2.028 84 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 84 E C 1.758 178.317 176.600 -0.068 0.000 0.988 84 E CA 0.706 57.087 56.400 -0.031 0.000 0.799 84 E CB 0.039 29.774 29.700 0.058 0.000 0.755 84 E HN 0.184 nan 8.360 nan 0.000 0.447 85 L N 1.233 122.453 121.223 -0.006 0.000 2.079 85 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 85 L C 2.353 179.114 176.870 -0.181 0.000 1.081 85 L CA 1.419 56.288 54.840 0.048 0.000 0.752 85 L CB -1.464 40.785 42.059 0.317 0.000 0.896 85 L HN 0.040 nan 8.230 nan 0.000 0.433 86 S N -0.050 115.385 115.700 -0.443 0.000 2.400 86 S HA -0.214 4.256 4.470 -0.000 0.000 0.234 86 S C 2.034 176.129 174.600 -0.842 0.000 1.049 86 S CA 1.293 58.905 58.200 -0.980 0.000 1.039 86 S CB -0.340 62.264 63.200 -0.994 0.000 0.856 86 S HN 0.388 nan 8.310 nan 0.000 0.465 87 L N 0.751 121.693 121.223 -0.467 0.000 2.217 87 L HA -0.065 4.275 4.340 -0.000 0.000 0.211 87 L C 2.443 179.187 176.870 -0.209 0.000 1.107 87 L CA 1.392 56.045 54.840 -0.311 0.000 0.783 87 L CB -0.583 41.361 42.059 -0.191 0.000 0.919 87 L HN 0.453 nan 8.230 nan 0.000 0.442 88 T N -5.889 108.563 114.554 -0.169 0.000 2.990 88 T HA 0.103 4.453 4.350 -0.000 0.000 0.249 88 T C 0.956 175.615 174.700 -0.069 0.000 1.039 88 T CA -0.017 62.029 62.100 -0.090 0.000 1.036 88 T CB -0.382 68.463 68.868 -0.039 0.000 0.994 88 T HN 0.112 nan 8.240 nan 0.000 0.489 89 T N 3.476 117.987 114.554 -0.072 0.000 2.636 89 T HA -0.001 4.349 4.350 -0.000 0.000 0.348 89 T C 1.155 175.801 174.700 -0.089 0.000 1.076 89 T CA 0.370 62.465 62.100 -0.008 0.000 1.064 89 T CB 0.342 69.244 68.868 0.056 0.000 0.995 89 T HN 0.571 nan 8.240 nan 0.000 0.547 90 E N -0.985 119.091 120.200 -0.207 0.000 2.562 90 E HA 0.031 4.381 4.350 -0.000 0.000 0.214 90 E C -0.664 175.803 176.600 -0.223 0.000 0.979 90 E CA -0.148 56.099 56.400 -0.254 0.000 1.002 90 E CB 0.200 29.682 29.700 -0.364 0.000 1.048 90 E HN 0.791 nan 8.360 nan 0.000 0.488 91 Y N 0.170 120.549 120.300 0.132 0.000 2.334 91 Y HA 0.216 4.766 4.550 -0.000 0.000 0.328 91 Y C 0.735 176.709 175.900 0.123 0.000 1.130 91 Y CA -0.849 57.349 58.100 0.163 0.000 1.163 91 Y CB 0.811 39.459 38.460 0.313 0.000 1.207 91 Y HN 0.008 nan 8.280 nan 0.000 0.471 92 Y N 1.022 121.387 120.300 0.108 0.000 2.741 92 Y HA -0.583 3.967 4.550 -0.000 0.000 0.489 92 Y C 1.400 177.147 175.900 -0.256 0.000 1.038 92 Y CA 2.154 60.170 58.100 -0.140 0.000 3.074 92 Y CB -1.641 36.679 38.460 -0.233 0.000 0.891 92 Y HN 0.696 nan 8.280 nan 0.000 0.563 93 Y N 0.015 120.273 120.300 -0.071 0.000 2.193 93 Y HA -0.193 4.357 4.550 -0.000 0.000 0.285 93 Y C -0.226 175.522 175.900 -0.252 0.000 1.166 93 Y CA 2.106 60.087 58.100 -0.198 0.000 1.181 93 Y CB -1.992 36.327 38.460 -0.234 0.000 0.976 93 Y HN 0.285 nan 8.280 nan 0.000 0.520 94 P HA -0.161 nan 4.420 nan 0.000 0.217 94 P C 0.131 177.344 177.300 -0.146 0.000 1.148 94 P CA 1.472 64.512 63.100 -0.100 0.000 0.828 94 P CB -0.136 31.536 31.700 -0.048 0.000 0.783 95 L N -3.777 117.326 121.223 -0.200 0.000 3.108 95 L HA 0.465 4.805 4.340 -0.000 0.000 0.251 95 L C 1.278 177.987 176.870 -0.270 0.000 1.315 95 L CA 0.091 54.821 54.840 -0.182 0.000 1.048 95 L CB -0.443 41.540 42.059 -0.126 0.000 1.432 95 L HN -0.324 nan 8.230 nan 0.000 0.543 96 Q N 0.253 119.877 119.800 -0.294 0.000 2.331 96 Q HA 0.073 4.413 4.340 -0.000 0.000 0.203 96 Q C 1.759 177.647 176.000 -0.186 0.000 0.944 96 Q CA 1.115 56.734 55.803 -0.306 0.000 0.892 96 Q CB 0.046 28.617 28.738 -0.277 0.000 0.983 96 Q HN 0.597 nan 8.270 nan 0.000 0.482 97 N N -0.723 117.887 118.700 -0.150 0.000 2.300 97 N HA -0.021 4.719 4.740 -0.000 0.000 0.179 97 N C 1.197 176.690 175.510 -0.029 0.000 1.016 97 N CA 1.074 54.073 53.050 -0.086 0.000 0.876 97 N CB 0.090 38.525 38.487 -0.086 0.000 0.979 97 N HN 0.289 nan 8.380 nan 0.000 0.432 98 A N 0.860 123.681 122.820 0.002 0.000 2.014 98 A HA 0.038 4.358 4.320 -0.000 0.000 0.218 98 A C 2.206 179.791 177.584 0.003 0.000 1.163 98 A CA 0.469 52.535 52.037 0.049 0.000 0.652 98 A CB -0.340 18.774 19.000 0.190 0.000 0.808 98 A HN 0.177 nan 8.150 nan 0.000 0.449 99 I N -0.251 120.361 120.570 0.070 0.000 2.252 99 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 99 I C 2.189 178.333 176.117 0.044 0.000 1.102 99 I CA 1.108 62.468 61.300 0.099 0.000 1.385 99 I CB -0.339 37.649 38.000 -0.021 0.000 1.064 99 I HN 0.293 nan 8.210 nan 0.000 0.414 100 I N 0.740 121.309 120.570 -0.002 0.000 2.163 100 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 100 I C 2.452 178.566 176.117 -0.004 0.000 1.085 100 I CA 1.593 62.898 61.300 0.010 0.000 1.347 100 I CB -0.462 37.550 38.000 0.019 0.000 1.044 100 I HN 0.278 nan 8.210 nan 0.000 0.408 101 E N 0.680 120.861 120.200 -0.032 0.000 2.005 101 E HA -0.273 4.077 4.350 -0.000 0.000 0.198 101 E C 2.080 178.579 176.600 -0.168 0.000 1.010 101 E CA 1.764 58.128 56.400 -0.059 0.000 0.825 101 E CB -0.356 29.339 29.700 -0.010 0.000 0.769 101 E HN 0.368 nan 8.360 nan 0.000 0.456 102 F N 0.583 120.198 119.950 -0.558 0.000 2.079 102 F HA -0.392 4.135 4.527 -0.000 0.000 0.296 102 F C 2.240 177.719 175.800 -0.535 0.000 1.084 102 F CA 2.114 59.483 58.000 -1.052 0.000 1.236 102 F CB -0.411 37.602 39.000 -1.645 0.000 0.984 102 F HN 0.138 nan 8.300 nan 0.000 0.488 103 Y N 1.122 121.196 120.300 -0.377 0.000 2.109 103 Y HA -0.254 4.296 4.550 -0.000 0.000 0.285 103 Y C 3.006 178.748 175.900 -0.263 0.000 1.131 103 Y CA 2.702 60.618 58.100 -0.306 0.000 1.121 103 Y CB -0.956 37.441 38.460 -0.104 0.000 0.987 103 Y HN 0.252 nan 8.280 nan 0.000 0.495 104 T N -1.803 112.647 114.554 -0.173 0.000 2.778 104 T HA -0.241 4.109 4.350 -0.000 0.000 0.269 104 T C 1.303 175.871 174.700 -0.219 0.000 1.050 104 T CA 1.960 63.846 62.100 -0.356 0.000 1.137 104 T CB -0.483 68.243 68.868 -0.237 0.000 0.860 104 T HN 0.587 nan 8.240 nan 0.000 0.468 105 E N -0.550 119.543 120.200 -0.179 0.000 2.478 105 E HA 0.127 4.477 4.350 -0.000 0.000 0.194 105 E C 0.457 177.175 176.600 0.197 0.000 1.045 105 E CA 0.301 56.693 56.400 -0.014 0.000 0.868 105 E CB 0.123 29.801 29.700 -0.036 0.000 0.885 105 E HN 0.741 nan 8.360 nan 0.000 0.505 106 Y N -0.556 119.503 120.300 -0.401 0.000 2.768 106 Y HA 0.032 4.582 4.550 -0.000 0.000 0.249 106 Y C 0.646 176.279 175.900 -0.445 0.000 1.146 106 Y CA -0.773 57.058 58.100 -0.448 0.000 1.171 106 Y CB 0.624 38.630 38.460 -0.758 0.000 1.249 106 Y HN 0.161 nan 8.280 nan 0.000 0.567 107 Y N 0.022 120.014 120.300 -0.515 0.000 2.632 107 Y HA 0.115 4.665 4.550 -0.000 0.000 0.301 107 Y C 0.650 176.331 175.900 -0.365 0.000 1.172 107 Y CA -0.346 57.335 58.100 -0.698 0.000 1.328 107 Y CB -0.471 37.449 38.460 -0.901 0.000 1.016 107 Y HN -0.061 nan 8.280 nan 0.000 0.529 108 K N 1.056 121.140 120.400 -0.526 0.000 2.514 108 K HA 0.175 4.495 4.320 -0.000 0.000 0.207 108 K C 0.034 176.469 176.600 -0.275 0.000 1.035 108 K CA 0.364 56.361 56.287 -0.483 0.000 1.113 108 K CB 0.229 32.422 32.500 -0.511 0.000 0.846 108 K HN 0.340 nan 8.250 nan 0.000 0.491 109 T N -1.770 112.651 114.554 -0.221 0.000 2.771 109 T HA 0.182 4.532 4.350 -0.000 0.000 0.281 109 T C 0.406 175.049 174.700 -0.095 0.000 0.982 109 T CA -0.698 61.312 62.100 -0.149 0.000 0.978 109 T CB 1.337 70.117 68.868 -0.147 0.000 0.930 109 T HN 0.136 nan 8.240 nan 0.000 0.447 110 N N 2.463 121.122 118.700 -0.068 0.000 2.680 110 N HA -0.068 4.672 4.740 -0.000 0.000 0.197 110 N C 1.371 176.878 175.510 -0.004 0.000 1.288 110 N CA -0.102 52.929 53.050 -0.032 0.000 0.924 110 N CB 0.020 38.492 38.487 -0.026 0.000 1.025 110 N HN 0.592 nan 8.380 nan 0.000 0.447 111 S N -0.240 115.457 115.700 -0.004 0.000 2.535 111 S HA 0.160 4.630 4.470 -0.000 0.000 0.214 111 S C 1.728 176.363 174.600 0.058 0.000 0.980 111 S CA -0.421 57.797 58.200 0.029 0.000 0.907 111 S CB 0.062 63.280 63.200 0.030 0.000 0.790 111 S HN 0.261 nan 8.310 nan 0.000 0.510 112 I N 3.479 124.070 120.570 0.035 0.000 2.091 112 I HA -0.196 3.974 4.170 -0.000 0.000 0.239 112 I C 1.535 177.743 176.117 0.152 0.000 1.061 112 I CA 1.515 62.858 61.300 0.071 0.000 1.317 112 I CB -1.189 36.818 38.000 0.012 0.000 1.031 112 I HN 0.427 nan 8.210 nan 0.000 0.401 113 N N 0.385 119.160 118.700 0.124 0.000 2.521 113 N HA -0.091 4.649 4.740 -0.000 0.000 0.188 113 N C 1.471 177.041 175.510 0.100 0.000 1.146 113 N CA 0.241 53.366 53.050 0.126 0.000 0.893 113 N CB 0.217 38.764 38.487 0.100 0.000 0.975 113 N HN 0.458 nan 8.380 nan 0.000 0.451 114 E N 2.040 122.296 120.200 0.093 0.000 2.007 114 E HA 0.056 4.406 4.350 -0.000 0.000 0.204 114 E C 0.536 177.187 176.600 0.084 0.000 0.933 114 E CA 0.551 56.998 56.400 0.078 0.000 0.924 114 E CB 0.095 29.836 29.700 0.068 0.000 0.868 114 E HN 0.126 nan 8.360 nan 0.000 0.535 118 K N 1.411 121.850 120.400 0.065 0.000 2.063 118 K HA -0.051 4.269 4.320 -0.000 0.000 0.208 118 K C 1.396 178.029 176.600 0.056 0.000 1.048 118 K CA 1.153 57.473 56.287 0.054 0.000 0.928 118 K CB -0.203 32.325 32.500 0.048 0.000 0.713 118 K HN 0.335 nan 8.250 nan 0.000 0.442 119 L N 0.894 122.150 121.223 0.055 0.000 2.044 119 L HA -0.104 4.236 4.340 -0.000 0.000 0.205 119 L C 2.755 179.682 176.870 0.097 0.000 1.075 119 L CA 0.897 55.769 54.840 0.054 0.000 0.747 119 L CB -0.505 41.570 42.059 0.027 0.000 0.903 119 L HN 0.274 nan 8.230 nan 0.000 0.435 120 E N 0.635 120.892 120.200 0.094 0.000 2.113 120 E HA -0.288 4.062 4.350 -0.000 0.000 0.210 120 E C 1.855 178.589 176.600 0.223 0.000 1.040 120 E CA 1.692 58.202 56.400 0.182 0.000 0.847 120 E CB -0.240 29.538 29.700 0.129 0.000 0.755 120 E HN 0.517 nan 8.360 nan 0.000 0.459 121 N N 0.380 119.163 118.700 0.139 0.000 2.166 121 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 121 N C 1.834 177.407 175.510 0.106 0.000 1.019 121 N CA 0.792 53.909 53.050 0.112 0.000 0.856 121 N CB -0.211 38.319 38.487 0.070 0.000 0.993 121 N HN 0.179 nan 8.380 nan 0.000 0.426 122 K N -0.083 120.379 120.400 0.104 0.000 2.365 122 K HA -0.086 4.234 4.320 -0.000 0.000 0.197 122 K C 1.696 178.366 176.600 0.117 0.000 1.042 122 K CA 0.290 56.625 56.287 0.080 0.000 0.987 122 K CB 0.101 32.629 32.500 0.048 0.000 0.779 122 K HN 0.181 nan 8.250 nan 0.000 0.484 123 Y N 0.739 121.034 120.300 -0.008 0.000 2.448 123 Y HA 0.055 4.605 4.550 -0.000 0.000 0.289 123 Y C 1.367 177.340 175.900 0.122 0.000 1.114 123 Y CA 0.594 58.684 58.100 -0.017 0.000 1.235 123 Y CB 0.189 38.620 38.460 -0.049 0.000 1.045 123 Y HN 0.074 nan 8.280 nan 0.000 0.554 124 I N -2.330 118.293 120.570 0.089 0.000 3.883 124 I HA 0.200 4.370 4.170 -0.000 0.000 0.326 124 I C 1.406 177.616 176.117 0.156 0.000 1.283 124 I CA 0.532 61.879 61.300 0.079 0.000 1.161 124 I CB -0.163 37.904 38.000 0.112 0.000 1.012 124 I HN 0.006 nan 8.210 nan 0.000 0.421 125 D N 2.492 122.947 120.400 0.092 0.000 2.092 125 D HA -0.207 4.433 4.640 -0.000 0.000 0.193 125 D C 2.338 178.645 176.300 0.012 0.000 0.994 125 D CA 2.216 56.258 54.000 0.070 0.000 0.828 125 D CB 0.138 40.957 40.800 0.030 0.000 0.963 125 D HN 0.427 nan 8.370 nan 0.000 0.450 126 A N -0.767 121.947 122.820 -0.177 0.000 1.927 126 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 126 A C 2.162 179.460 177.584 -0.477 0.000 1.185 126 A CA 1.714 53.492 52.037 -0.432 0.000 0.639 126 A CB -1.301 17.052 19.000 -1.078 0.000 0.820 126 A HN 0.462 nan 8.150 nan 0.000 0.451 127 Y N -1.446 118.658 120.300 -0.327 0.000 2.200 127 Y HA -0.185 4.365 4.550 -0.000 0.000 0.290 127 Y C 2.579 178.463 175.900 -0.027 0.000 1.137 127 Y CA 1.489 59.430 58.100 -0.264 0.000 1.163 127 Y CB -0.623 37.798 38.460 -0.064 0.000 0.988 127 Y HN 0.525 nan 8.280 nan 0.000 0.518 128 H N 0.106 119.290 119.070 0.189 0.000 2.319 128 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 128 H C 2.151 177.575 175.328 0.161 0.000 1.092 128 H CA 2.016 58.190 56.048 0.211 0.000 1.302 128 H CB -0.257 29.588 29.762 0.139 0.000 1.373 128 H HN 0.193 nan 8.280 nan 0.000 0.497 129 V N 1.320 121.398 119.914 0.274 0.000 2.223 129 V HA -0.263 3.857 4.120 -0.000 0.000 0.244 129 V C 2.979 179.167 176.094 0.155 0.000 1.045 129 V CA 1.931 64.351 62.300 0.199 0.000 1.000 129 V CB -0.749 31.144 31.823 0.117 0.000 0.635 129 V HN 0.309 nan 8.190 nan 0.000 0.445 130 I N -0.625 119.977 120.570 0.053 0.000 2.113 130 I HA -0.332 3.838 4.170 -0.000 0.000 0.242 130 I C 2.378 178.644 176.117 0.247 0.000 1.057 130 I CA 2.116 63.449 61.300 0.055 0.000 1.314 130 I CB -0.494 37.416 38.000 -0.150 0.000 1.022 130 I HN 0.219 nan 8.210 nan 0.000 0.408 131 F N 0.748 120.895 119.950 0.329 0.000 2.146 131 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 131 F C 2.491 178.524 175.800 0.388 0.000 1.096 131 F CA 1.410 59.645 58.000 0.393 0.000 1.275 131 F CB -0.916 38.086 39.000 0.004 0.000 1.008 131 F HN -0.055 nan 8.300 nan 0.000 0.480 132 K N 1.004 121.619 120.400 0.358 0.000 1.991 132 K HA -0.246 4.074 4.320 -0.000 0.000 0.212 132 K C 2.024 178.751 176.600 0.212 0.000 1.049 132 K CA 1.951 58.383 56.287 0.241 0.000 0.932 132 K CB -0.598 32.050 32.500 0.248 0.000 0.717 132 K HN 0.091 nan 8.250 nan 0.000 0.441 133 E N -0.775 119.535 120.200 0.182 0.000 2.153 133 E HA -0.061 4.289 4.350 -0.000 0.000 0.194 133 E C 1.789 178.400 176.600 0.018 0.000 0.988 133 E CA 1.604 58.059 56.400 0.092 0.000 0.811 133 E CB -0.671 29.076 29.700 0.079 0.000 0.746 133 E HN 0.498 nan 8.360 nan 0.000 0.466 134 G N 0.111 108.949 108.800 0.064 0.000 2.422 134 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 134 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 134 G C 1.618 176.241 174.900 -0.461 0.000 1.140 134 G CA 0.582 45.441 45.100 -0.402 0.000 0.775 134 G HN 0.173 nan 8.290 nan 0.000 0.545 135 N N 0.236 118.956 118.700 0.034 0.000 2.080 135 N HA -0.041 4.699 4.740 -0.000 0.000 0.189 135 N C 2.218 177.715 175.510 -0.021 0.000 1.036 135 N CA 0.672 53.766 53.050 0.072 0.000 0.846 135 N CB -0.369 38.237 38.487 0.197 0.000 1.015 135 N HN 0.146 nan 8.380 nan 0.000 0.423 136 L N 1.289 122.511 121.223 -0.000 0.000 1.989 136 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 136 L C 1.624 178.457 176.870 -0.062 0.000 1.071 136 L CA 1.362 56.193 54.840 -0.014 0.000 0.749 136 L CB -1.076 40.985 42.059 0.004 0.000 0.890 136 L HN 0.181 nan 8.230 nan 0.000 0.431 137 N N 0.277 118.913 118.700 -0.106 0.000 2.627 137 N HA -0.045 4.695 4.740 -0.000 0.000 0.196 137 N C 1.216 176.612 175.510 -0.190 0.000 1.268 137 N CA 0.800 53.764 53.050 -0.144 0.000 0.904 137 N CB -0.338 38.047 38.487 -0.170 0.000 1.016 137 N HN 0.396 nan 8.380 nan 0.000 0.448 138 G N 0.190 108.882 108.800 -0.180 0.000 2.269 138 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.277 138 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.277 138 G C 0.749 175.504 174.900 -0.243 0.000 1.008 138 G CA 0.704 45.706 45.100 -0.163 0.000 0.774 138 G HN 0.579 nan 8.290 nan 0.000 0.511 139 E N -1.781 118.120 120.200 -0.499 0.000 2.427 139 E HA 0.187 4.537 4.350 -0.000 0.000 0.196 139 E C 0.838 177.218 176.600 -0.367 0.000 1.028 139 E CA 1.063 57.104 56.400 -0.598 0.000 0.864 139 E CB 0.070 29.112 29.700 -1.096 0.000 0.813 139 E HN 0.905 nan 8.360 nan 0.000 0.514 140 W N -2.227 119.087 121.300 0.023 0.000 2.988 140 W HA 0.332 4.992 4.660 -0.000 0.000 0.379 140 W C -1.402 175.112 176.519 -0.007 0.000 1.002 140 W CA -1.026 56.320 57.345 0.001 0.000 1.053 140 W CB 0.228 29.687 29.460 -0.001 0.000 1.492 140 W HN -0.354 nan 8.180 nan 0.000 0.554 141 S N 1.045 116.953 115.700 0.346 0.000 2.774 141 S HA 0.688 5.158 4.470 -0.000 0.000 0.297 141 S C -1.369 173.302 174.600 0.118 0.000 1.143 141 S CA -0.522 57.800 58.200 0.203 0.000 1.090 141 S CB -0.151 63.104 63.200 0.090 0.000 1.019 141 S HN 0.458 nan 8.310 nan 0.000 0.482 142 I N 5.972 126.611 120.570 0.114 0.000 2.371 142 I HA 0.237 4.407 4.170 -0.000 0.000 0.282 142 I C 1.284 177.371 176.117 -0.050 0.000 1.031 142 I CA -0.577 60.683 61.300 -0.065 0.000 1.180 142 I CB 1.137 39.010 38.000 -0.211 0.000 1.336 142 I HN 0.802 nan 8.210 nan 0.000 0.467 143 N N 4.015 122.679 118.700 -0.060 0.000 2.149 143 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 143 N C 0.020 175.498 175.510 -0.053 0.000 1.019 143 N CA 0.877 53.901 53.050 -0.042 0.000 0.857 143 N CB -0.032 38.429 38.487 -0.043 0.000 0.997 143 N HN 0.542 nan 8.380 nan 0.000 0.426 144 D N 0.615 120.958 120.400 -0.094 0.000 2.683 144 D HA 0.152 4.792 4.640 -0.000 0.000 0.309 144 D C 0.893 177.112 176.300 -0.135 0.000 1.238 144 D CA -0.672 53.274 54.000 -0.090 0.000 0.936 144 D CB 0.727 41.476 40.800 -0.085 0.000 1.001 144 D HN -0.003 nan 8.370 nan 0.000 0.505 145 V N 0.950 120.782 119.914 -0.137 0.000 2.278 145 V HA -0.339 3.781 4.120 -0.000 0.000 0.251 145 V C 2.385 178.373 176.094 -0.177 0.000 1.062 145 V CA 1.843 64.017 62.300 -0.211 0.000 1.038 145 V CB -0.529 31.124 31.823 -0.283 0.000 0.646 145 V HN 0.523 nan 8.190 nan 0.000 0.447 146 N N -0.178 118.478 118.700 -0.073 0.000 2.120 146 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 146 N C 1.859 177.380 175.510 0.018 0.000 1.024 146 N CA 1.702 54.779 53.050 0.045 0.000 0.852 146 N CB -0.145 38.408 38.487 0.110 0.000 1.003 146 N HN 0.514 nan 8.380 nan 0.000 0.424 147 A N 0.483 123.287 122.820 -0.027 0.000 1.873 147 A HA -0.054 4.266 4.320 -0.000 0.000 0.215 147 A C 2.502 180.053 177.584 -0.055 0.000 1.186 147 A CA 1.175 53.193 52.037 -0.031 0.000 0.616 147 A CB -0.809 18.162 19.000 -0.048 0.000 0.823 147 A HN 0.127 nan 8.150 nan 0.000 0.442 148 V N 0.272 120.101 119.914 -0.141 0.000 2.490 148 V HA -0.204 3.916 4.120 -0.000 0.000 0.250 148 V C 2.730 178.759 176.094 -0.108 0.000 1.061 148 V CA 2.245 64.416 62.300 -0.215 0.000 1.064 148 V CB -0.583 30.892 31.823 -0.580 0.000 0.670 148 V HN 0.576 nan 8.190 nan 0.000 0.461 149 S N -0.600 115.096 115.700 -0.006 0.000 2.371 149 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 149 S C 1.971 176.545 174.600 -0.043 0.000 1.029 149 S CA 1.126 59.413 58.200 0.147 0.000 0.978 149 S CB -0.183 63.167 63.200 0.249 0.000 0.833 149 S HN 0.571 nan 8.310 nan 0.000 0.466 150 K N 0.966 121.365 120.400 -0.002 0.000 2.057 150 K HA 0.017 4.337 4.320 -0.000 0.000 0.207 150 K C 1.978 178.548 176.600 -0.050 0.000 1.049 150 K CA 1.169 57.453 56.287 -0.006 0.000 0.931 150 K CB -0.344 32.183 32.500 0.045 0.000 0.714 150 K HN 0.315 nan 8.250 nan 0.000 0.440 151 I N 0.960 121.513 120.570 -0.029 0.000 2.113 151 I HA -0.300 3.870 4.170 -0.000 0.000 0.238 151 I C 2.562 178.615 176.117 -0.107 0.000 1.070 151 I CA 1.257 62.559 61.300 0.004 0.000 1.332 151 I CB -0.544 37.522 38.000 0.110 0.000 1.044 151 I HN 0.150 nan 8.210 nan 0.000 0.402 152 A N 0.969 123.643 122.820 -0.243 0.000 1.873 152 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 152 A C 2.563 179.725 177.584 -0.704 0.000 1.193 152 A CA 2.451 54.153 52.037 -0.560 0.000 0.629 152 A CB -1.136 17.541 19.000 -0.538 0.000 0.826 152 A HN 0.476 nan 8.150 nan 0.000 0.447 153 A N 0.096 122.372 122.820 -0.907 0.000 1.873 153 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 153 A C 1.920 179.351 177.584 -0.255 0.000 1.193 153 A CA 2.245 53.864 52.037 -0.697 0.000 0.629 153 A CB -0.967 17.636 19.000 -0.661 0.000 0.826 153 A HN 0.682 nan 8.150 nan 0.000 0.447 154 N N -0.125 118.513 118.700 -0.103 0.000 2.188 154 N HA 0.057 4.797 4.740 -0.000 0.000 0.184 154 N C 1.881 177.384 175.510 -0.012 0.000 1.018 154 N CA 1.292 54.381 53.050 0.065 0.000 0.858 154 N CB -0.313 38.231 38.487 0.096 0.000 0.989 154 N HN 0.494 nan 8.380 nan 0.000 0.426 155 A N 0.529 123.285 122.820 -0.106 0.000 1.883 155 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 155 A C 2.340 179.718 177.584 -0.344 0.000 1.186 155 A CA 1.368 53.282 52.037 -0.204 0.000 0.624 155 A CB -0.981 17.890 19.000 -0.214 0.000 0.822 155 A HN 0.110 nan 8.150 nan 0.000 0.444 156 V N 0.732 120.446 119.914 -0.333 0.000 2.295 156 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 156 V C 2.382 178.397 176.094 -0.132 0.000 1.049 156 V CA 2.293 64.425 62.300 -0.280 0.000 1.024 156 V CB -1.107 30.666 31.823 -0.084 0.000 0.648 156 V HN 0.796 nan 8.190 nan 0.000 0.447 157 N N 0.011 118.730 118.700 0.032 0.000 2.149 157 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 157 N C 1.909 177.392 175.510 -0.046 0.000 1.019 157 N CA 1.271 54.411 53.050 0.149 0.000 0.857 157 N CB -0.275 38.398 38.487 0.309 0.000 0.997 157 N HN 0.499 nan 8.380 nan 0.000 0.426 158 G N 0.944 109.722 108.800 -0.036 0.000 2.418 158 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 158 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 158 G C 1.507 176.395 174.900 -0.021 0.000 1.158 158 G CA 0.463 45.582 45.100 0.032 0.000 0.771 158 G HN 0.292 nan 8.290 nan 0.000 0.545 159 I N 0.305 120.798 120.570 -0.129 0.000 2.315 159 I HA -0.125 4.045 4.170 -0.000 0.000 0.248 159 I C 2.687 178.719 176.117 -0.141 0.000 1.117 159 I CA 0.390 61.605 61.300 -0.141 0.000 1.404 159 I CB -0.085 37.758 38.000 -0.262 0.000 1.071 159 I HN 0.028 nan 8.210 nan 0.000 0.419 160 V N 0.291 120.085 119.914 -0.200 0.000 2.379 160 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 160 V C 2.439 178.412 176.094 -0.203 0.000 1.044 160 V CA 2.291 64.456 62.300 -0.226 0.000 1.036 160 V CB -0.726 30.873 31.823 -0.374 0.000 0.664 160 V HN 0.441 nan 8.190 nan 0.000 0.453 161 T N 0.171 114.529 114.554 -0.327 0.000 2.812 161 T HA -0.048 4.302 4.350 -0.000 0.000 0.264 161 T C 1.409 175.800 174.700 -0.516 0.000 1.042 161 T CA 1.387 63.171 62.100 -0.528 0.000 1.140 161 T CB -0.295 68.043 68.868 -0.883 0.000 0.870 161 T HN 0.385 nan 8.240 nan 0.000 0.445 162 F N 1.836 121.772 119.950 -0.024 0.000 2.797 162 F HA 0.200 4.727 4.527 0.000 0.000 0.302 162 F C 1.886 177.689 175.800 0.005 0.000 1.130 162 F CA 0.003 57.996 58.000 -0.012 0.000 1.387 162 F CB -0.594 38.390 39.000 -0.027 0.000 1.107 162 F HN 0.141 nan 8.300 nan 0.000 0.577 163 T N -4.984 109.637 114.554 0.113 0.000 3.293 163 T HA 0.111 4.461 4.350 -0.000 0.000 0.276 163 T C 0.589 175.332 174.700 0.072 0.000 1.003 163 T CA -0.209 61.938 62.100 0.079 0.000 0.916 163 T CB -1.017 67.872 68.868 0.034 0.000 1.134 163 T HN 0.159 nan 8.240 nan 0.000 0.530 164 H N 1.688 120.746 119.070 -0.019 0.000 2.832 164 H HA 0.192 4.748 4.556 -0.000 0.000 0.297 164 H C 1.400 176.717 175.328 -0.018 0.000 1.103 164 H CA 0.812 56.839 56.048 -0.035 0.000 1.201 164 H CB 0.093 29.828 29.762 -0.044 0.000 1.291 164 H HN 0.823 nan 8.280 nan 0.000 0.614 165 E N -1.995 118.175 120.200 -0.049 0.000 2.879 165 E HA -0.003 4.347 4.350 -0.000 0.000 0.206 165 E C 0.105 176.665 176.600 -0.066 0.000 0.969 165 E CA -0.461 55.898 56.400 -0.068 0.000 1.496 165 E CB -0.119 29.577 29.700 -0.007 0.000 1.454 165 E HN 0.289 nan 8.360 nan 0.000 0.750 166 Q N 2.977 122.754 119.800 -0.038 0.000 2.349 166 Q HA -0.050 4.290 4.340 -0.000 0.000 0.287 166 Q C 0.178 176.147 176.000 -0.051 0.000 1.044 166 Q CA 0.264 56.047 55.803 -0.032 0.000 0.918 166 Q CB -0.131 28.598 28.738 -0.014 0.000 1.242 166 Q HN 0.479 nan 8.270 nan 0.000 0.405 167 N N 1.931 120.606 118.700 -0.042 0.000 2.293 167 N HA -0.171 4.569 4.740 -0.000 0.000 0.253 167 N C 0.716 176.197 175.510 -0.047 0.000 1.248 167 N CA -0.139 52.884 53.050 -0.045 0.000 0.845 167 N CB 0.477 38.947 38.487 -0.030 0.000 1.073 167 N HN 0.710 nan 8.380 nan 0.000 0.464 168 I N 4.031 124.567 120.570 -0.058 0.000 2.143 168 I HA -0.345 3.825 4.170 -0.000 0.000 0.245 168 I C 2.085 178.182 176.117 -0.034 0.000 1.068 168 I CA 1.807 63.074 61.300 -0.055 0.000 1.326 168 I CB -0.741 37.226 38.000 -0.055 0.000 1.028 168 I HN 0.802 nan 8.210 nan 0.000 0.412 169 N N -0.520 118.166 118.700 -0.022 0.000 2.309 169 N HA -0.229 4.511 4.740 -0.000 0.000 0.182 169 N C 2.018 177.527 175.510 -0.002 0.000 1.018 169 N CA 0.813 53.858 53.050 -0.009 0.000 0.876 169 N CB -0.125 38.360 38.487 -0.003 0.000 0.972 169 N HN 0.551 nan 8.380 nan 0.000 0.434 170 E N 0.973 121.169 120.200 -0.006 0.000 2.051 170 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 170 E C 1.817 178.420 176.600 0.004 0.000 0.991 170 E CA 0.828 57.230 56.400 0.003 0.000 0.799 170 E CB 0.149 29.848 29.700 -0.001 0.000 0.748 170 E HN 0.320 nan 8.360 nan 0.000 0.449 171 R N 0.664 121.157 120.500 -0.011 0.000 2.115 171 R HA -0.191 4.149 4.340 -0.000 0.000 0.239 171 R C 2.445 178.739 176.300 -0.010 0.000 1.133 171 R CA 1.444 57.533 56.100 -0.019 0.000 0.935 171 R CB -1.081 29.193 30.300 -0.043 0.000 0.853 171 R HN 0.359 nan 8.270 nan 0.000 0.433 172 I N 1.459 122.024 120.570 -0.008 0.000 2.236 172 I HA -0.266 3.904 4.170 -0.000 0.000 0.249 172 I C 2.145 178.285 176.117 0.039 0.000 1.102 172 I CA 1.482 62.787 61.300 0.008 0.000 1.365 172 I CB -0.813 37.194 38.000 0.012 0.000 1.051 172 I HN 0.108 nan 8.210 nan 0.000 0.420 173 K N 0.711 121.135 120.400 0.040 0.000 2.076 173 K HA 0.136 4.456 4.320 -0.000 0.000 0.204 173 K C 1.318 177.963 176.600 0.076 0.000 1.051 173 K CA 0.262 56.585 56.287 0.061 0.000 0.949 173 K CB -0.476 32.054 32.500 0.049 0.000 0.726 173 K HN 0.252 nan 8.250 nan 0.000 0.443 177 K N 1.431 121.935 120.400 0.173 0.000 2.097 177 K HA 0.125 4.445 4.320 -0.000 0.000 0.205 177 K C 1.818 178.506 176.600 0.146 0.000 1.050 177 K CA 1.040 57.420 56.287 0.156 0.000 0.938 177 K CB -0.551 32.030 32.500 0.136 0.000 0.718 177 K HN 0.143 nan 8.250 nan 0.000 0.442 178 F N 0.951 120.937 119.950 0.061 0.000 2.075 178 F HA -0.155 4.372 4.527 -0.000 0.000 0.297 178 F C 1.935 177.794 175.800 0.098 0.000 1.113 178 F CA 1.983 60.024 58.000 0.069 0.000 1.218 178 F CB -0.847 38.165 39.000 0.020 0.000 0.984 178 F HN 0.008 nan 8.300 nan 0.000 0.472 179 S N 0.463 116.018 115.700 -0.242 0.000 2.387 179 S HA -0.286 4.184 4.470 -0.000 0.000 0.230 179 S C 1.971 176.388 174.600 -0.304 0.000 1.035 179 S CA 1.424 59.406 58.200 -0.364 0.000 1.014 179 S CB -0.553 62.246 63.200 -0.668 0.000 0.836 179 S HN 0.533 nan 8.310 nan 0.000 0.466 180 Q N 1.055 120.759 119.800 -0.161 0.000 1.965 180 Q HA -0.033 4.307 4.340 -0.000 0.000 0.200 180 Q C 2.201 178.207 176.000 0.009 0.000 0.981 180 Q CA 1.400 57.242 55.803 0.064 0.000 0.834 180 Q CB -0.467 28.390 28.738 0.199 0.000 0.900 180 Q HN 0.542 nan 8.270 nan 0.000 0.426 181 I N 0.313 120.870 120.570 -0.021 0.000 2.194 181 I HA -0.301 3.868 4.170 -0.000 0.000 0.246 181 I C 2.348 178.402 176.117 -0.105 0.000 1.093 181 I CA 1.285 62.564 61.300 -0.035 0.000 1.355 181 I CB -0.487 37.517 38.000 0.006 0.000 1.046 181 I HN 0.141 nan 8.210 nan 0.000 0.413 182 F N 1.523 121.249 119.950 -0.373 0.000 2.026 182 F HA -0.236 4.291 4.527 -0.000 0.000 0.296 182 F C 2.362 177.963 175.800 -0.331 0.000 1.133 182 F CA 1.791 59.551 58.000 -0.401 0.000 1.188 182 F CB -0.340 38.287 39.000 -0.621 0.000 0.968 182 F HN -0.144 nan 8.300 nan 0.000 0.476 183 L N 0.104 121.250 121.223 -0.128 0.000 2.127 183 L HA -0.283 4.057 4.340 -0.000 0.000 0.211 183 L C 2.116 178.890 176.870 -0.161 0.000 1.089 183 L CA 1.704 56.411 54.840 -0.221 0.000 0.757 183 L CB -0.908 41.114 42.059 -0.063 0.000 0.899 183 L HN 0.275 nan 8.230 nan 0.000 0.434 184 N N 0.579 119.222 118.700 -0.095 0.000 2.289 184 N HA -0.124 4.616 4.740 -0.000 0.000 0.184 184 N C 1.694 177.123 175.510 -0.135 0.000 1.016 184 N CA 1.296 54.309 53.050 -0.062 0.000 0.872 184 N CB -0.111 38.364 38.487 -0.020 0.000 0.973 184 N HN 0.228 nan 8.380 nan 0.000 0.433 185 G N -0.692 107.959 108.800 -0.249 0.000 2.813 185 G HA2 0.011 3.971 3.960 -0.000 0.000 0.209 185 G HA3 0.011 3.971 3.960 -0.000 0.000 0.209 185 G C 1.111 175.804 174.900 -0.343 0.000 1.150 185 G CA 0.004 44.927 45.100 -0.295 0.000 0.785 185 G HN 0.321 nan 8.290 nan 0.000 0.535 186 L N 1.136 122.135 121.223 -0.374 0.000 2.591 186 L HA 0.214 4.554 4.340 -0.000 0.000 0.228 186 L C 1.088 177.855 176.870 -0.172 0.000 1.133 186 L CA 0.052 54.674 54.840 -0.364 0.000 0.880 186 L CB -0.133 41.611 42.059 -0.524 0.000 1.033 186 L HN 0.306 nan 8.230 nan 0.000 0.450 187 S N 0.000 115.634 115.700 -0.109 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 187 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 187 S CB 0.000 63.220 63.200 0.034 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517