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 1kyx_1_C DATA FIRST_RESID 11 DATA SEQUENCE SDLKGPELRI LIVHARWNLQ AIEPLVKGAV ETMIEKHDVK LENIDIESVP DATA SEQUENCE GSWELPQGIR ASIARNTYDA VIGIGVLIKG STMHFEYISE AVVHGLMRVG DATA SEQUENCE LDSGVPVILG LLTVLNEEQA LYRAGLNGGH NHGNDWGSAA VEMGLKALY 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.708 174.600 0.181 0.000 1.055 11 S CA 0.000 58.274 58.200 0.123 0.000 1.107 11 S CB 0.000 63.270 63.200 0.117 0.000 0.593 12 D N 3.836 124.303 120.400 0.112 0.000 2.328 12 D HA 0.222 4.862 4.640 -0.000 0.000 0.226 12 D C 0.476 176.846 176.300 0.117 0.000 1.066 12 D CA 0.039 54.090 54.000 0.084 0.000 0.861 12 D CB 0.071 40.898 40.800 0.045 0.000 0.912 12 D HN 0.634 nan 8.370 nan 0.000 0.521 13 L N 0.872 122.196 121.223 0.169 0.000 2.456 13 L HA 0.188 4.528 4.340 -0.000 0.000 0.272 13 L C 0.665 177.677 176.870 0.236 0.000 1.189 13 L CA 0.067 55.003 54.840 0.160 0.000 0.846 13 L CB 0.527 42.647 42.059 0.103 0.000 1.111 13 L HN -0.101 nan 8.230 nan 0.000 0.475 14 K N 2.106 122.597 120.400 0.151 0.000 2.292 14 K HA 0.507 4.827 4.320 -0.000 0.000 0.257 14 K C 0.012 176.683 176.600 0.117 0.000 0.940 14 K CA -0.429 55.943 56.287 0.143 0.000 0.811 14 K CB 2.077 34.632 32.500 0.092 0.000 1.120 14 K HN 0.772 nan 8.250 nan 0.000 0.428 15 G N 3.552 112.419 108.800 0.113 0.000 4.713 15 G HA2 0.185 4.145 3.960 -0.000 0.000 0.318 15 G HA3 0.185 4.145 3.960 -0.000 0.000 0.318 15 G C -1.526 173.421 174.900 0.078 0.000 1.435 15 G CA -0.929 44.223 45.100 0.086 0.000 0.965 15 G HN 0.250 nan 8.290 nan 0.000 0.542 16 P HA -0.076 nan 4.420 nan 0.000 0.225 16 P C 0.724 178.057 177.300 0.056 0.000 1.148 16 P CA 0.988 64.125 63.100 0.062 0.000 0.779 16 P CB 0.644 32.376 31.700 0.054 0.000 0.780 17 E N -0.722 119.515 120.200 0.062 0.000 2.481 17 E HA 0.164 4.514 4.350 -0.000 0.000 0.198 17 E C 0.575 177.202 176.600 0.045 0.000 1.027 17 E CA -0.308 56.125 56.400 0.055 0.000 0.900 17 E CB 0.125 29.866 29.700 0.068 0.000 0.993 17 E HN 0.320 nan 8.360 nan 0.000 0.482 18 L N 1.746 122.996 121.223 0.045 0.000 2.426 18 L HA 0.199 4.539 4.340 -0.000 0.000 0.271 18 L C 0.380 177.280 176.870 0.051 0.000 1.169 18 L CA 0.139 54.999 54.840 0.034 0.000 0.836 18 L CB 0.431 42.506 42.059 0.026 0.000 1.112 18 L HN -0.147 nan 8.230 nan 0.000 0.465 19 R N 3.831 124.369 120.500 0.063 0.000 2.343 19 R HA 0.567 4.907 4.340 -0.000 0.000 0.320 19 R C -0.952 175.469 176.300 0.201 0.000 0.956 19 R CA -0.540 55.631 56.100 0.119 0.000 0.836 19 R CB 1.463 31.801 30.300 0.064 0.000 1.151 19 R HN 0.389 nan 8.270 nan 0.000 0.450 20 I N 4.444 125.124 120.570 0.183 0.000 2.433 20 I HA 0.312 4.482 4.170 -0.000 0.000 0.292 20 I C -0.618 175.507 176.117 0.013 0.000 1.001 20 I CA -1.027 60.334 61.300 0.101 0.000 1.119 20 I CB 1.598 39.628 38.000 0.049 0.000 1.289 20 I HN 0.427 nan 8.210 nan 0.000 0.438 21 L N 7.744 128.827 121.223 -0.234 0.000 2.317 21 L HA 0.641 4.980 4.340 -0.000 0.000 0.281 21 L C -0.911 175.819 176.870 -0.232 0.000 1.024 21 L CA -0.065 54.487 54.840 -0.481 0.000 0.810 21 L CB 1.328 42.669 42.059 -1.197 0.000 1.240 21 L HN 0.406 nan 8.230 nan 0.000 0.427 22 I N 5.694 126.181 120.570 -0.138 0.000 2.439 22 I HA 0.420 4.590 4.170 -0.000 0.000 0.285 22 I C -1.076 175.023 176.117 -0.030 0.000 1.021 22 I CA -0.764 60.510 61.300 -0.043 0.000 1.091 22 I CB 1.955 39.981 38.000 0.044 0.000 1.242 22 I HN 0.273 nan 8.210 nan 0.000 0.439 23 V N 5.927 125.814 119.914 -0.045 0.000 2.409 23 V HA 0.420 4.540 4.120 -0.000 0.000 0.291 23 V C -0.640 175.459 176.094 0.008 0.000 1.020 23 V CA -0.612 61.647 62.300 -0.067 0.000 0.848 23 V CB 1.367 33.128 31.823 -0.105 0.000 0.990 23 V HN 0.835 nan 8.190 nan 0.000 0.430 24 H N 2.657 121.727 119.070 -0.000 0.000 2.747 24 H HA 0.916 5.472 4.556 -0.000 0.000 0.371 24 H C -0.226 175.132 175.328 0.049 0.000 1.161 24 H CA -0.331 55.733 56.048 0.026 0.000 1.167 24 H CB 1.634 31.425 29.762 0.048 0.000 1.732 24 H HN 0.748 nan 8.280 nan 0.000 0.544 25 A N 1.643 124.585 122.820 0.202 0.000 2.246 25 A HA 0.443 4.763 4.320 -0.000 0.000 0.291 25 A C 0.693 178.470 177.584 0.322 0.000 1.103 25 A CA -0.853 51.298 52.037 0.190 0.000 0.844 25 A CB 0.529 19.645 19.000 0.195 0.000 1.136 25 A HN 0.896 nan 8.150 nan 0.000 0.500 26 R N -1.281 119.394 120.500 0.291 0.000 2.437 26 R HA 0.060 4.400 4.340 -0.000 0.000 0.257 26 R C -1.051 175.378 176.300 0.216 0.000 0.927 26 R CA -0.234 56.016 56.100 0.250 0.000 1.078 26 R CB 0.320 30.713 30.300 0.155 0.000 1.161 26 R HN 0.720 nan 8.270 nan 0.000 0.529 27 W N 2.044 123.403 121.300 0.098 0.000 2.238 27 W HA 0.120 4.780 4.660 -0.000 0.000 0.321 27 W C 0.473 177.040 176.519 0.080 0.000 1.293 27 W CA 0.595 57.990 57.345 0.083 0.000 1.204 27 W CB 0.223 29.737 29.460 0.090 0.000 1.167 27 W HN 0.207 nan 8.180 nan 0.000 0.553 28 N N 2.213 121.047 118.700 0.223 0.000 2.756 28 N HA -0.261 4.479 4.740 -0.000 0.000 0.248 28 N C 0.675 176.253 175.510 0.114 0.000 1.062 28 N CA 0.179 53.327 53.050 0.163 0.000 0.696 28 N CB -1.349 37.265 38.487 0.212 0.000 0.946 28 N HN 0.475 nan 8.380 nan 0.000 0.548 29 L N 0.452 121.719 121.223 0.074 0.000 2.129 29 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 29 L C 2.784 179.669 176.870 0.025 0.000 1.087 29 L CA 2.118 56.987 54.840 0.050 0.000 0.757 29 L CB -0.351 41.724 42.059 0.028 0.000 0.896 29 L HN 0.590 nan 8.230 nan 0.000 0.434 30 Q N -0.699 119.115 119.800 0.024 0.000 2.291 30 Q HA -0.155 4.185 4.340 -0.000 0.000 0.205 30 Q C 1.912 177.922 176.000 0.016 0.000 0.970 30 Q CA 1.407 57.218 55.803 0.014 0.000 0.876 30 Q CB -0.131 28.615 28.738 0.013 0.000 0.935 30 Q HN 0.458 nan 8.270 nan 0.000 0.455 31 A N 1.030 123.871 122.820 0.035 0.000 1.973 31 A HA 0.094 4.414 4.320 -0.000 0.000 0.210 31 A C 2.054 179.657 177.584 0.032 0.000 1.200 31 A CA 0.149 52.207 52.037 0.035 0.000 0.707 31 A CB -0.019 19.017 19.000 0.061 0.000 0.862 31 A HN 0.283 nan 8.150 nan 0.000 0.461 32 I N 0.827 121.421 120.570 0.041 0.000 2.127 32 I HA -0.255 3.915 4.170 -0.000 0.000 0.241 32 I C 2.305 178.387 176.117 -0.058 0.000 1.075 32 I CA 1.706 63.016 61.300 0.016 0.000 1.334 32 I CB -1.663 36.345 38.000 0.012 0.000 1.040 32 I HN 0.464 nan 8.210 nan 0.000 0.405 33 E N 0.671 120.826 120.200 -0.075 0.000 2.048 33 E HA -0.238 4.112 4.350 -0.000 0.000 0.202 33 E C -0.300 176.261 176.600 -0.065 0.000 1.021 33 E CA 1.823 58.170 56.400 -0.089 0.000 0.825 33 E CB -1.294 28.371 29.700 -0.058 0.000 0.756 33 E HN 0.425 nan 8.360 nan 0.000 0.454 34 P HA -0.159 nan 4.420 nan 0.000 0.216 34 P C 1.332 178.588 177.300 -0.073 0.000 1.150 34 P CA 1.140 64.205 63.100 -0.059 0.000 0.837 34 P CB -0.017 31.647 31.700 -0.060 0.000 0.786 35 L N -1.429 119.762 121.223 -0.054 0.000 2.027 35 L HA -0.135 4.205 4.340 -0.000 0.000 0.206 35 L C 2.380 179.256 176.870 0.009 0.000 1.074 35 L CA 1.300 56.116 54.840 -0.040 0.000 0.745 35 L CB -1.153 40.962 42.059 0.094 0.000 0.898 35 L HN -0.140 nan 8.230 nan 0.000 0.433 36 V N 0.070 119.984 119.914 0.000 0.000 2.295 36 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 36 V C 2.559 178.651 176.094 -0.003 0.000 1.049 36 V CA 1.940 64.241 62.300 0.002 0.000 1.024 36 V CB -0.543 31.224 31.823 -0.094 0.000 0.648 36 V HN 0.427 nan 8.190 nan 0.000 0.447 37 K N 0.314 120.696 120.400 -0.030 0.000 2.032 37 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 37 K C 2.156 178.741 176.600 -0.026 0.000 1.048 37 K CA 1.732 58.005 56.287 -0.025 0.000 0.927 37 K CB -0.641 31.838 32.500 -0.034 0.000 0.712 37 K HN 0.489 nan 8.250 nan 0.000 0.441 38 G N 0.116 108.885 108.800 -0.052 0.000 2.422 38 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 38 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 38 G C 1.522 176.396 174.900 -0.043 0.000 1.146 38 G CA 0.862 45.917 45.100 -0.074 0.000 0.769 38 G HN 0.443 nan 8.290 nan 0.000 0.547 39 A N 0.158 122.972 122.820 -0.009 0.000 1.873 39 A HA 0.122 4.442 4.320 -0.000 0.000 0.215 39 A C 2.608 180.227 177.584 0.058 0.000 1.186 39 A CA 1.735 53.802 52.037 0.051 0.000 0.616 39 A CB -0.646 18.432 19.000 0.130 0.000 0.823 39 A HN 0.225 nan 8.150 nan 0.000 0.442 40 V N 0.170 120.111 119.914 0.045 0.000 2.261 40 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 40 V C 2.429 178.548 176.094 0.042 0.000 1.047 40 V CA 2.362 64.689 62.300 0.046 0.000 1.015 40 V CB -0.974 30.870 31.823 0.036 0.000 0.642 40 V HN 0.634 nan 8.190 nan 0.000 0.446 41 E N -0.182 120.031 120.200 0.022 0.000 2.097 41 E HA -0.227 4.122 4.350 -0.000 0.000 0.196 41 E C 2.276 178.890 176.600 0.024 0.000 1.000 41 E CA 1.923 58.332 56.400 0.015 0.000 0.804 41 E CB -0.278 29.420 29.700 -0.004 0.000 0.740 41 E HN 0.607 nan 8.360 nan 0.000 0.454 42 T N 0.813 115.389 114.554 0.037 0.000 2.777 42 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 42 T C 1.875 176.669 174.700 0.156 0.000 1.040 42 T CA 1.066 63.205 62.100 0.065 0.000 1.141 42 T CB -0.090 68.827 68.868 0.081 0.000 0.868 42 T HN 0.140 nan 8.240 nan 0.000 0.444 43 M N 0.170 119.878 119.600 0.180 0.000 2.117 43 M HA 0.005 4.485 4.480 -0.000 0.000 0.262 43 M C 2.192 178.588 176.300 0.161 0.000 1.065 43 M CA 1.573 57.011 55.300 0.230 0.000 1.114 43 M CB -0.483 32.192 32.600 0.125 0.000 1.361 43 M HN 0.227 nan 8.290 nan 0.000 0.408 44 I N -0.062 120.562 120.570 0.089 0.000 2.162 44 I HA -0.250 3.920 4.170 -0.000 0.000 0.238 44 I C 2.132 178.265 176.117 0.027 0.000 1.076 44 I CA 1.497 62.831 61.300 0.056 0.000 1.353 44 I CB -0.383 37.640 38.000 0.039 0.000 1.063 44 I HN 0.311 nan 8.210 nan 0.000 0.408 45 E N 0.630 120.833 120.200 0.005 0.000 2.152 45 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 45 E C 1.815 178.369 176.600 -0.077 0.000 0.983 45 E CA 0.887 57.271 56.400 -0.026 0.000 0.818 45 E CB 0.094 29.779 29.700 -0.026 0.000 0.758 45 E HN 0.422 nan 8.360 nan 0.000 0.467 46 K N -0.557 119.753 120.400 -0.150 0.000 2.360 46 K HA 0.111 4.430 4.320 -0.000 0.000 0.196 46 K C 0.981 177.262 176.600 -0.532 0.000 1.049 46 K CA 0.234 56.311 56.287 -0.351 0.000 1.049 46 K CB 0.632 32.846 32.500 -0.476 0.000 0.881 46 K HN 0.136 nan 8.250 nan 0.000 0.542 47 H N -0.013 119.068 119.070 0.019 0.000 3.058 47 H HA 0.104 4.660 4.556 -0.000 0.000 0.266 47 H C -0.613 174.730 175.328 0.026 0.000 1.135 47 H CA -0.023 56.040 56.048 0.024 0.000 1.174 47 H CB 0.858 30.637 29.762 0.028 0.000 1.581 47 H HN 0.083 nan 8.280 nan 0.000 0.553 48 D N 0.768 121.220 120.400 0.087 0.000 2.870 48 D HA -0.134 4.506 4.640 -0.000 0.000 0.228 48 D C 0.099 176.446 176.300 0.077 0.000 1.147 48 D CA 0.337 54.376 54.000 0.065 0.000 0.757 48 D CB -1.813 39.019 40.800 0.054 0.000 1.091 48 D HN 0.107 nan 8.370 nan 0.000 0.429 49 V N 0.178 120.148 119.914 0.094 0.000 2.732 49 V HA 0.100 4.220 4.120 -0.000 0.000 0.297 49 V C 1.119 177.250 176.094 0.061 0.000 1.060 49 V CA -0.116 62.232 62.300 0.079 0.000 1.038 49 V CB 1.442 33.317 31.823 0.086 0.000 1.003 49 V HN -0.031 nan 8.190 nan 0.000 0.481 50 K N 3.566 123.998 120.400 0.054 0.000 2.227 50 K HA 0.323 4.643 4.320 -0.000 0.000 0.280 50 K C 0.939 177.567 176.600 0.046 0.000 1.041 50 K CA -0.432 55.882 56.287 0.045 0.000 0.905 50 K CB 1.378 33.902 32.500 0.039 0.000 1.068 50 K HN 0.546 nan 8.250 nan 0.000 0.470 51 L N 3.021 124.269 121.223 0.041 0.000 2.051 51 L HA -0.273 4.067 4.340 -0.000 0.000 0.214 51 L C 2.315 179.212 176.870 0.044 0.000 1.076 51 L CA 1.699 56.564 54.840 0.041 0.000 0.758 51 L CB -0.054 42.024 42.059 0.033 0.000 0.890 51 L HN 0.751 nan 8.230 nan 0.000 0.433 52 E N -1.272 118.952 120.200 0.040 0.000 2.418 52 E HA -0.172 4.177 4.350 -0.000 0.000 0.197 52 E C 0.775 177.405 176.600 0.051 0.000 1.026 52 E CA 0.612 57.037 56.400 0.041 0.000 0.862 52 E CB -0.415 29.304 29.700 0.032 0.000 0.799 52 E HN 0.535 nan 8.360 nan 0.000 0.518 53 N N 0.705 119.438 118.700 0.056 0.000 2.322 53 N HA 0.205 4.945 4.740 -0.000 0.000 0.194 53 N C -0.266 175.303 175.510 0.098 0.000 1.126 53 N CA 0.161 53.252 53.050 0.069 0.000 0.845 53 N CB 0.576 39.099 38.487 0.059 0.000 0.976 53 N HN 0.257 nan 8.380 nan 0.000 0.475 54 I N 1.076 121.699 120.570 0.088 0.000 2.390 54 I HA 0.169 4.338 4.170 -0.000 0.000 0.283 54 I C -0.718 175.451 176.117 0.087 0.000 1.016 54 I CA -0.765 60.587 61.300 0.087 0.000 1.151 54 I CB 1.223 39.262 38.000 0.065 0.000 1.293 54 I HN -0.314 nan 8.210 nan 0.000 0.458 55 D N 7.493 127.956 120.400 0.105 0.000 2.210 55 D HA 0.510 5.150 4.640 -0.000 0.000 0.249 55 D C -0.174 176.142 176.300 0.028 0.000 1.078 55 D CA 0.086 54.138 54.000 0.086 0.000 0.875 55 D CB 2.083 42.975 40.800 0.154 0.000 1.175 55 D HN 0.292 nan 8.370 nan 0.000 0.440 56 I N 2.025 122.621 120.570 0.043 0.000 2.410 56 I HA 0.238 4.408 4.170 -0.000 0.000 0.286 56 I C 0.267 176.403 176.117 0.031 0.000 1.009 56 I CA -0.546 60.788 61.300 0.056 0.000 1.111 56 I CB 1.367 39.428 38.000 0.102 0.000 1.262 56 I HN 0.085 nan 8.210 nan 0.000 0.443 57 E N 4.007 124.193 120.200 -0.024 0.000 2.339 57 E HA 0.683 5.033 4.350 -0.000 0.000 0.262 57 E C -0.961 175.491 176.600 -0.246 0.000 0.934 57 E CA -0.805 55.544 56.400 -0.085 0.000 0.802 57 E CB 2.669 32.325 29.700 -0.073 0.000 1.275 57 E HN 0.621 nan 8.360 nan 0.000 0.427 58 S N -0.535 115.002 115.700 -0.272 0.000 2.595 58 S HA 0.763 5.233 4.470 -0.000 0.000 0.281 58 S C -0.670 173.817 174.600 -0.187 0.000 1.117 58 S CA -0.743 57.193 58.200 -0.440 0.000 0.873 58 S CB 1.476 64.349 63.200 -0.546 0.000 1.108 58 S HN 0.430 nan 8.310 nan 0.000 0.477 59 V N -2.087 117.748 119.914 -0.132 0.000 3.130 59 V HA 0.679 4.799 4.120 -0.000 0.000 0.310 59 V C -2.576 173.552 176.094 0.058 0.000 1.158 59 V CA -2.374 59.915 62.300 -0.020 0.000 1.029 59 V CB 0.798 32.616 31.823 -0.009 0.000 1.057 59 V HN 0.620 nan 8.190 nan 0.000 0.436 60 P HA 0.110 nan 4.420 nan 0.000 0.210 60 P C 0.624 178.133 177.300 0.349 0.000 1.185 60 P CA 2.154 65.381 63.100 0.211 0.000 0.924 60 P CB -0.035 31.792 31.700 0.212 0.000 0.786 61 G N -2.812 106.152 108.800 0.274 0.000 2.818 61 G HA2 0.337 4.297 3.960 -0.000 0.000 0.286 61 G HA3 0.337 4.297 3.960 -0.000 0.000 0.286 61 G C 0.638 175.606 174.900 0.113 0.000 1.364 61 G CA -0.163 45.056 45.100 0.198 0.000 0.938 61 G HN -0.130 nan 8.290 nan 0.000 0.490 62 S N -0.633 115.098 115.700 0.052 0.000 2.419 62 S HA -0.132 4.338 4.470 -0.000 0.000 0.235 62 S C 1.567 176.196 174.600 0.049 0.000 1.019 62 S CA 1.220 59.442 58.200 0.036 0.000 0.982 62 S CB -0.272 62.933 63.200 0.009 0.000 0.789 62 S HN 0.606 nan 8.310 nan 0.000 0.490 63 W N 2.377 123.631 121.300 -0.077 0.000 2.363 63 W HA -0.155 4.505 4.660 -0.000 0.000 0.296 63 W C 1.120 177.616 176.519 -0.039 0.000 1.212 63 W CA 1.444 58.752 57.345 -0.063 0.000 1.260 63 W CB -0.163 29.263 29.460 -0.057 0.000 1.131 63 W HN 0.300 nan 8.180 nan 0.000 0.530 64 E N 0.510 120.737 120.200 0.046 0.000 2.427 64 E HA -0.132 4.218 4.350 -0.000 0.000 0.196 64 E C 1.887 178.422 176.600 -0.108 0.000 1.028 64 E CA 0.376 56.754 56.400 -0.037 0.000 0.864 64 E CB -0.612 29.135 29.700 0.077 0.000 0.813 64 E HN 0.060 nan 8.360 nan 0.000 0.514 65 L N 0.979 122.138 121.223 -0.107 0.000 1.978 65 L HA -0.175 4.164 4.340 -0.000 0.000 0.218 65 L C -0.788 175.992 176.870 -0.151 0.000 1.075 65 L CA 2.164 56.936 54.840 -0.113 0.000 0.767 65 L CB -1.553 40.445 42.059 -0.103 0.000 0.890 65 L HN 0.140 nan 8.230 nan 0.000 0.434 66 P HA -0.191 nan 4.420 nan 0.000 0.215 66 P C 1.582 178.780 177.300 -0.170 0.000 1.153 66 P CA 1.425 64.405 63.100 -0.200 0.000 0.853 66 P CB -0.079 31.463 31.700 -0.264 0.000 0.788 67 Q N -1.095 118.591 119.800 -0.190 0.000 2.119 67 Q HA -0.044 4.296 4.340 -0.000 0.000 0.201 67 Q C 2.420 178.370 176.000 -0.085 0.000 0.972 67 Q CA 1.546 57.271 55.803 -0.130 0.000 0.847 67 Q CB -1.026 27.636 28.738 -0.127 0.000 0.903 67 Q HN 0.278 nan 8.270 nan 0.000 0.433 68 G N 1.322 110.072 108.800 -0.084 0.000 2.402 68 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 68 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 68 G C 1.462 176.321 174.900 -0.069 0.000 1.162 68 G CA 0.415 45.477 45.100 -0.063 0.000 0.777 68 G HN 0.185 nan 8.290 nan 0.000 0.539 69 I N 0.088 120.605 120.570 -0.089 0.000 2.179 69 I HA -0.153 4.017 4.170 -0.000 0.000 0.242 69 I C 2.846 178.926 176.117 -0.062 0.000 1.088 69 I CA 1.111 62.355 61.300 -0.092 0.000 1.357 69 I CB -0.247 37.687 38.000 -0.109 0.000 1.051 69 I HN 0.106 nan 8.210 nan 0.000 0.409 70 R N 1.292 121.754 120.500 -0.063 0.000 2.091 70 R HA -0.213 4.127 4.340 -0.000 0.000 0.238 70 R C 2.347 178.636 176.300 -0.019 0.000 1.136 70 R CA 1.797 57.872 56.100 -0.042 0.000 0.959 70 R CB -0.274 29.994 30.300 -0.054 0.000 0.856 70 R HN 0.372 nan 8.270 nan 0.000 0.437 71 A N 0.210 123.018 122.820 -0.020 0.000 1.877 71 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 71 A C 2.272 179.869 177.584 0.021 0.000 1.186 71 A CA 1.970 54.005 52.037 -0.003 0.000 0.620 71 A CB -0.640 18.356 19.000 -0.006 0.000 0.822 71 A HN 0.438 nan 8.150 nan 0.000 0.443 72 S N 0.000 115.715 115.700 0.024 0.000 2.356 72 S HA -0.148 4.322 4.470 -0.000 0.000 0.223 72 S C 1.786 176.490 174.600 0.173 0.000 1.032 72 S CA 1.491 59.741 58.200 0.083 0.000 1.005 72 S CB -0.644 62.572 63.200 0.026 0.000 0.867 72 S HN 0.761 nan 8.310 nan 0.000 0.449 73 I N -0.712 119.935 120.570 0.128 0.000 3.334 73 I HA 0.179 4.349 4.170 -0.000 0.000 0.282 73 I C 1.731 177.903 176.117 0.090 0.000 1.313 73 I CA 0.672 62.079 61.300 0.178 0.000 1.396 73 I CB -0.285 37.786 38.000 0.118 0.000 1.054 73 I HN 0.166 nan 8.210 nan 0.000 0.495 74 A N 1.264 124.118 122.820 0.057 0.000 2.115 74 A HA 0.186 4.506 4.320 -0.000 0.000 0.211 74 A C 2.408 180.005 177.584 0.020 0.000 1.169 74 A CA 0.118 52.170 52.037 0.026 0.000 0.787 74 A CB -0.133 18.876 19.000 0.014 0.000 0.858 74 A HN 0.388 nan 8.150 nan 0.000 0.474 75 R N -0.323 120.199 120.500 0.036 0.000 2.064 75 R HA 0.124 4.464 4.340 -0.000 0.000 0.221 75 R C -0.009 176.282 176.300 -0.014 0.000 1.136 75 R CA 0.688 56.799 56.100 0.019 0.000 0.980 75 R CB -0.051 30.271 30.300 0.036 0.000 0.876 75 R HN 0.429 nan 8.270 nan 0.000 0.437 76 N N -0.202 118.484 118.700 -0.023 0.000 2.592 76 N HA 0.228 4.968 4.740 -0.000 0.000 0.292 76 N C -0.887 174.439 175.510 -0.307 0.000 1.260 76 N CA -0.244 52.684 53.050 -0.202 0.000 0.910 76 N CB 1.607 39.885 38.487 -0.348 0.000 1.257 76 N HN -0.170 nan 8.380 nan 0.000 0.569 77 T N 1.153 115.423 114.554 -0.474 0.000 2.770 77 T HA 0.518 4.868 4.350 -0.000 0.000 0.283 77 T C -1.017 173.352 174.700 -0.552 0.000 0.988 77 T CA -0.236 61.652 62.100 -0.354 0.000 0.957 77 T CB 0.039 68.793 68.868 -0.190 0.000 0.930 77 T HN 0.229 nan 8.240 nan 0.000 0.443 78 Y N 0.560 120.846 120.300 -0.022 0.000 2.570 78 Y HA 0.390 4.940 4.550 -0.000 0.000 0.345 78 Y C 1.083 176.962 175.900 -0.035 0.000 1.014 78 Y CA -1.245 56.840 58.100 -0.024 0.000 1.063 78 Y CB 1.488 39.934 38.460 -0.022 0.000 1.272 78 Y HN 0.543 nan 8.280 nan 0.000 0.477 79 D N 0.715 121.194 120.400 0.132 0.000 2.301 79 D HA 0.323 4.963 4.640 -0.000 0.000 0.206 79 D C -0.006 176.307 176.300 0.020 0.000 0.979 79 D CA 0.725 54.744 54.000 0.032 0.000 0.874 79 D CB 0.737 41.531 40.800 -0.010 0.000 0.968 79 D HN 0.473 nan 8.370 nan 0.000 0.510 80 A N 0.279 123.126 122.820 0.044 0.000 2.604 80 A HA 0.549 4.869 4.320 -0.000 0.000 0.295 80 A C -1.330 176.235 177.584 -0.032 0.000 1.067 80 A CA -0.549 51.485 52.037 -0.004 0.000 0.683 80 A CB 1.647 20.634 19.000 -0.022 0.000 1.281 80 A HN -0.101 nan 8.150 nan 0.000 0.407 81 V N 1.369 121.242 119.914 -0.070 0.000 2.823 81 V HA 0.614 4.734 4.120 -0.000 0.000 0.312 81 V C -0.720 175.313 176.094 -0.103 0.000 1.072 81 V CA -0.365 61.861 62.300 -0.123 0.000 0.937 81 V CB 1.927 33.663 31.823 -0.146 0.000 1.013 81 V HN 0.726 nan 8.190 nan 0.000 0.430 82 I N 2.567 123.077 120.570 -0.099 0.000 2.410 82 I HA 0.566 4.736 4.170 -0.000 0.000 0.286 82 I C 0.548 176.601 176.117 -0.107 0.000 1.009 82 I CA -0.374 60.870 61.300 -0.092 0.000 1.111 82 I CB 1.906 39.900 38.000 -0.010 0.000 1.262 82 I HN 0.754 nan 8.210 nan 0.000 0.443 83 G N 7.605 116.307 108.800 -0.162 0.000 2.329 83 G HA2 0.690 4.650 3.960 -0.000 0.000 0.309 83 G HA3 0.690 4.650 3.960 -0.000 0.000 0.309 83 G C -0.566 174.233 174.900 -0.168 0.000 1.110 83 G CA -0.306 44.708 45.100 -0.142 0.000 0.923 83 G HN 0.488 nan 8.290 nan 0.000 0.430 84 I N 1.938 122.477 120.570 -0.052 0.000 2.433 84 I HA 0.724 4.894 4.170 -0.000 0.000 0.292 84 I C 0.510 176.666 176.117 0.064 0.000 1.001 84 I CA -0.602 60.697 61.300 -0.002 0.000 1.119 84 I CB 2.342 40.427 38.000 0.143 0.000 1.289 84 I HN 0.622 nan 8.210 nan 0.000 0.438 85 G N 4.348 113.179 108.800 0.052 0.000 2.632 85 G HA2 0.583 4.543 3.960 -0.000 0.000 0.292 85 G HA3 0.583 4.543 3.960 -0.000 0.000 0.292 85 G C -1.956 173.009 174.900 0.107 0.000 1.465 85 G CA -0.394 44.762 45.100 0.093 0.000 0.824 85 G HN 0.290 nan 8.290 nan 0.000 0.509 86 V N 1.257 121.257 119.914 0.142 0.000 2.443 86 V HA 0.512 4.632 4.120 -0.000 0.000 0.293 86 V C -0.320 175.870 176.094 0.160 0.000 1.021 86 V CA -0.511 61.880 62.300 0.152 0.000 0.848 86 V CB 1.286 33.206 31.823 0.163 0.000 0.998 86 V HN 0.614 nan 8.190 nan 0.000 0.424 87 L N 6.160 127.485 121.223 0.170 0.000 2.296 87 L HA 0.632 4.972 4.340 -0.000 0.000 0.286 87 L C -0.593 176.487 176.870 0.350 0.000 1.023 87 L CA -0.281 54.696 54.840 0.229 0.000 0.812 87 L CB 1.733 43.898 42.059 0.177 0.000 1.223 87 L HN 0.480 nan 8.230 nan 0.000 0.421 88 I N 3.066 123.781 120.570 0.242 0.000 2.404 88 I HA 0.280 4.450 4.170 -0.000 0.000 0.293 88 I C 0.000 176.014 176.117 -0.172 0.000 0.992 88 I CA -1.084 60.239 61.300 0.038 0.000 1.149 88 I CB 1.877 39.906 38.000 0.048 0.000 1.315 88 I HN 0.436 nan 8.210 nan 0.000 0.446 89 K N 4.431 124.367 120.400 -0.774 0.000 2.472 89 K HA 0.278 4.598 4.320 -0.000 0.000 0.280 89 K C 0.040 176.469 176.600 -0.285 0.000 1.028 89 K CA 0.325 56.074 56.287 -0.898 0.000 1.045 89 K CB 0.488 32.353 32.500 -1.058 0.000 0.902 89 K HN 0.752 nan 8.250 nan 0.000 0.478 90 G N 1.345 110.077 108.800 -0.114 0.000 3.008 90 G HA2 0.179 4.139 3.960 -0.000 0.000 0.181 90 G HA3 0.179 4.139 3.960 -0.000 0.000 0.181 90 G C -0.013 174.872 174.900 -0.025 0.000 1.309 90 G CA -0.444 44.636 45.100 -0.035 0.000 1.009 90 G HN 0.559 nan 8.290 nan 0.000 0.584 91 S N -0.621 115.079 115.700 0.001 0.000 2.496 91 S HA 0.095 4.565 4.470 -0.000 0.000 0.224 91 S C 1.408 176.021 174.600 0.023 0.000 0.996 91 S CA 1.028 59.230 58.200 0.004 0.000 0.927 91 S CB -0.213 62.991 63.200 0.006 0.000 0.774 91 S HN 0.939 nan 8.310 nan 0.000 0.524 92 T N -1.048 113.533 114.554 0.046 0.000 2.876 92 T HA 0.432 4.782 4.350 -0.000 0.000 0.277 92 T C 0.821 175.582 174.700 0.101 0.000 0.997 92 T CA -0.749 61.395 62.100 0.075 0.000 0.966 92 T CB 0.480 69.400 68.868 0.087 0.000 1.312 92 T HN -0.153 nan 8.240 nan 0.000 0.598 93 M N 0.086 119.762 119.600 0.128 0.000 2.495 93 M HA 0.122 4.602 4.480 -0.000 0.000 0.237 93 M C 1.820 178.161 176.300 0.069 0.000 1.131 93 M CA 0.382 55.723 55.300 0.069 0.000 1.032 93 M CB -1.704 30.975 32.600 0.131 0.000 1.513 93 M HN 0.752 nan 8.290 nan 0.000 0.488 94 H N -0.163 118.952 119.070 0.074 0.000 2.289 94 H HA -0.258 4.297 4.556 -0.000 0.000 0.294 94 H C 1.921 177.273 175.328 0.041 0.000 1.095 94 H CA 2.363 58.451 56.048 0.067 0.000 1.256 94 H CB -0.210 29.570 29.762 0.029 0.000 1.359 94 H HN 0.358 nan 8.280 nan 0.000 0.487 95 F N 1.931 121.884 119.950 0.005 0.000 2.091 95 F HA -0.245 4.282 4.527 -0.000 0.000 0.299 95 F C 2.239 177.963 175.800 -0.127 0.000 1.103 95 F CA 2.063 60.031 58.000 -0.053 0.000 1.228 95 F CB -0.206 38.773 39.000 -0.035 0.000 0.984 95 F HN 0.132 nan 8.300 nan 0.000 0.477 96 E N -0.681 119.361 120.200 -0.262 0.000 2.072 96 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 96 E C 1.977 178.281 176.600 -0.492 0.000 0.985 96 E CA 1.913 58.025 56.400 -0.479 0.000 0.801 96 E CB -0.589 28.814 29.700 -0.496 0.000 0.750 96 E HN 0.553 nan 8.360 nan 0.000 0.452 97 Y N 0.002 120.220 120.300 -0.137 0.000 2.263 97 Y HA 0.015 4.565 4.550 -0.000 0.000 0.292 97 Y C 2.027 177.850 175.900 -0.129 0.000 1.130 97 Y CA 0.409 58.431 58.100 -0.129 0.000 1.179 97 Y CB -0.353 38.026 38.460 -0.134 0.000 0.998 97 Y HN 0.031 nan 8.280 nan 0.000 0.532 98 I N -1.109 119.404 120.570 -0.094 0.000 2.252 98 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 98 I C 2.274 178.363 176.117 -0.047 0.000 1.102 98 I CA 1.257 62.543 61.300 -0.022 0.000 1.385 98 I CB -0.516 37.422 38.000 -0.103 0.000 1.064 98 I HN 0.079 nan 8.210 nan 0.000 0.414 99 S N 0.350 115.909 115.700 -0.234 0.000 2.359 99 S HA -0.285 4.185 4.470 -0.000 0.000 0.223 99 S C 1.951 176.473 174.600 -0.130 0.000 1.039 99 S CA 1.795 59.830 58.200 -0.275 0.000 1.042 99 S CB -0.380 62.479 63.200 -0.569 0.000 0.915 99 S HN 0.468 nan 8.310 nan 0.000 0.439 100 E N 0.974 121.125 120.200 -0.082 0.000 2.058 100 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 100 E C 2.136 178.824 176.600 0.147 0.000 0.997 100 E CA 1.093 57.528 56.400 0.058 0.000 0.801 100 E CB -0.243 29.500 29.700 0.072 0.000 0.746 100 E HN 0.483 nan 8.360 nan 0.000 0.450 101 A N 0.329 123.212 122.820 0.105 0.000 1.930 101 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 101 A C 2.358 179.932 177.584 -0.016 0.000 1.175 101 A CA 1.181 53.275 52.037 0.095 0.000 0.627 101 A CB -0.416 18.715 19.000 0.219 0.000 0.815 101 A HN 0.222 nan 8.150 nan 0.000 0.443 102 V N -0.543 119.343 119.914 -0.045 0.000 2.358 102 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 102 V C 2.565 178.585 176.094 -0.123 0.000 1.047 102 V CA 1.829 64.048 62.300 -0.135 0.000 1.035 102 V CB -0.659 31.102 31.823 -0.103 0.000 0.658 102 V HN 0.354 nan 8.190 nan 0.000 0.452 103 V N -0.379 119.474 119.914 -0.101 0.000 2.287 103 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 103 V C 2.428 178.405 176.094 -0.195 0.000 1.053 103 V CA 2.134 64.340 62.300 -0.157 0.000 1.027 103 V CB -0.861 30.860 31.823 -0.171 0.000 0.646 103 V HN 0.619 nan 8.190 nan 0.000 0.447 104 H N -0.053 118.961 119.070 -0.092 0.000 2.421 104 H HA -0.088 4.468 4.556 -0.000 0.000 0.298 104 H C 2.354 177.621 175.328 -0.103 0.000 1.087 104 H CA 1.585 57.584 56.048 -0.082 0.000 1.330 104 H CB -0.423 29.302 29.762 -0.062 0.000 1.388 104 H HN 0.509 nan 8.280 nan 0.000 0.526 105 G N 0.797 109.573 108.800 -0.040 0.000 2.402 105 G HA2 -0.171 3.788 3.960 -0.000 0.000 0.216 105 G HA3 -0.171 3.788 3.960 -0.000 0.000 0.216 105 G C 1.921 176.745 174.900 -0.125 0.000 1.162 105 G CA 0.335 45.365 45.100 -0.117 0.000 0.777 105 G HN 0.242 nan 8.290 nan 0.000 0.539 106 L N -0.520 120.620 121.223 -0.139 0.000 2.093 106 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 106 L C 2.799 179.597 176.870 -0.119 0.000 1.085 106 L CA 1.211 55.968 54.840 -0.138 0.000 0.755 106 L CB -0.308 41.659 42.059 -0.154 0.000 0.904 106 L HN 0.267 nan 8.230 nan 0.000 0.435 107 M N 0.005 119.533 119.600 -0.120 0.000 2.132 107 M HA -0.191 4.289 4.480 -0.000 0.000 0.263 107 M C 2.361 178.618 176.300 -0.072 0.000 1.065 107 M CA 1.699 56.937 55.300 -0.104 0.000 1.122 107 M CB -0.440 32.083 32.600 -0.129 0.000 1.365 107 M HN 0.011 nan 8.290 nan 0.000 0.411 108 R N -0.701 119.763 120.500 -0.060 0.000 2.081 108 R HA -0.101 4.238 4.340 -0.000 0.000 0.235 108 R C 1.798 178.067 176.300 -0.053 0.000 1.131 108 R CA 1.835 57.908 56.100 -0.045 0.000 0.960 108 R CB -0.477 29.801 30.300 -0.037 0.000 0.856 108 R HN 0.355 nan 8.270 nan 0.000 0.436 109 V N 0.544 120.417 119.914 -0.069 0.000 2.407 109 V HA -0.156 3.964 4.120 -0.000 0.000 0.248 109 V C 2.388 178.448 176.094 -0.056 0.000 1.055 109 V CA 2.052 64.312 62.300 -0.065 0.000 1.049 109 V CB -0.731 31.043 31.823 -0.083 0.000 0.662 109 V HN 0.679 nan 8.190 nan 0.000 0.455 110 G N -0.540 108.222 108.800 -0.062 0.000 2.402 110 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.216 110 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.216 110 G C 1.537 176.411 174.900 -0.043 0.000 1.162 110 G CA 0.605 45.672 45.100 -0.055 0.000 0.777 110 G HN 0.471 nan 8.290 nan 0.000 0.539 111 L N 0.283 121.481 121.223 -0.042 0.000 2.291 111 L HA 0.042 4.381 4.340 -0.000 0.000 0.214 111 L C 2.150 179.004 176.870 -0.026 0.000 1.120 111 L CA 0.584 55.405 54.840 -0.032 0.000 0.799 111 L CB -0.140 41.901 42.059 -0.029 0.000 0.925 111 L HN 0.076 nan 8.230 nan 0.000 0.446 112 D N -0.660 119.723 120.400 -0.028 0.000 2.137 112 D HA -0.109 4.531 4.640 -0.000 0.000 0.202 112 D C 2.385 178.673 176.300 -0.021 0.000 0.970 112 D CA 1.581 55.566 54.000 -0.024 0.000 0.837 112 D CB 0.104 40.888 40.800 -0.027 0.000 0.981 112 D HN 0.249 nan 8.370 nan 0.000 0.475 113 S N -1.167 114.519 115.700 -0.022 0.000 2.458 113 S HA 0.208 4.678 4.470 -0.000 0.000 0.223 113 S C 1.873 176.464 174.600 -0.015 0.000 1.019 113 S CA 0.989 59.179 58.200 -0.016 0.000 0.937 113 S CB 0.438 63.630 63.200 -0.013 0.000 0.788 113 S HN 0.294 nan 8.310 nan 0.000 0.511 114 G N 0.357 109.145 108.800 -0.020 0.000 2.176 114 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.253 114 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.253 114 G C 0.026 174.913 174.900 -0.022 0.000 0.979 114 G CA 0.075 45.163 45.100 -0.021 0.000 0.641 114 G HN 0.758 nan 8.290 nan 0.000 0.530 115 V N 2.092 121.995 119.914 -0.019 0.000 2.432 115 V HA 0.453 4.573 4.120 -0.000 0.000 0.275 115 V C -1.622 174.454 176.094 -0.030 0.000 1.043 115 V CA -1.610 60.681 62.300 -0.015 0.000 0.925 115 V CB 1.480 33.308 31.823 0.007 0.000 0.985 115 V HN 0.104 nan 8.190 nan 0.000 0.466 116 P HA 0.128 nan 4.420 nan 0.000 0.267 116 P C -0.764 176.501 177.300 -0.057 0.000 1.205 116 P CA 0.136 63.209 63.100 -0.046 0.000 0.765 116 P CB 0.506 32.179 31.700 -0.045 0.000 0.828 117 V N 6.000 125.870 119.914 -0.072 0.000 2.378 117 V HA 0.242 4.362 4.120 -0.000 0.000 0.288 117 V C 0.248 176.274 176.094 -0.114 0.000 1.016 117 V CA -0.588 61.655 62.300 -0.095 0.000 0.840 117 V CB 1.294 33.055 31.823 -0.104 0.000 0.994 117 V HN 0.361 nan 8.190 nan 0.000 0.431 118 I N 5.190 125.684 120.570 -0.127 0.000 2.395 118 I HA 0.280 4.449 4.170 -0.000 0.000 0.289 118 I C -0.061 175.884 176.117 -0.287 0.000 1.023 118 I CA -0.375 60.826 61.300 -0.164 0.000 1.350 118 I CB 1.381 39.316 38.000 -0.108 0.000 1.409 118 I HN 0.474 nan 8.210 nan 0.000 0.507 119 L N 6.964 127.983 121.223 -0.341 0.000 2.363 119 L HA 0.470 4.810 4.340 -0.000 0.000 0.286 119 L C 0.898 177.236 176.870 -0.887 0.000 1.106 119 L CA 0.499 55.076 54.840 -0.439 0.000 0.859 119 L CB 0.224 42.113 42.059 -0.285 0.000 1.223 119 L HN 0.701 nan 8.230 nan 0.000 0.446 120 G N 5.209 113.409 108.800 -0.999 0.000 4.098 120 G HA2 0.255 4.214 3.960 -0.000 0.000 0.300 120 G HA3 0.255 4.214 3.960 -0.000 0.000 0.300 120 G C -0.525 173.866 174.900 -0.848 0.000 1.187 120 G CA -0.273 43.706 45.100 -1.869 0.000 0.964 120 G HN 0.442 nan 8.290 nan 0.000 0.559 121 L N 1.068 122.009 121.223 -0.470 0.000 2.275 121 L HA 0.600 4.940 4.340 -0.000 0.000 0.288 121 L C -0.450 176.406 176.870 -0.023 0.000 1.046 121 L CA -0.671 54.069 54.840 -0.166 0.000 0.805 121 L CB 1.203 43.175 42.059 -0.146 0.000 1.193 121 L HN -0.020 nan 8.230 nan 0.000 0.426 122 L N 4.309 125.580 121.223 0.079 0.000 2.307 122 L HA 0.540 4.880 4.340 -0.000 0.000 0.284 122 L C -0.134 176.815 176.870 0.131 0.000 1.023 122 L CA -0.602 54.316 54.840 0.130 0.000 0.810 122 L CB 1.717 43.869 42.059 0.154 0.000 1.231 122 L HN 0.670 nan 8.230 nan 0.000 0.423 123 T N 0.434 115.080 114.554 0.153 0.000 3.060 123 T HA 0.532 4.882 4.350 -0.000 0.000 0.367 123 T C -0.287 174.611 174.700 0.330 0.000 1.229 123 T CA -0.681 61.580 62.100 0.268 0.000 1.104 123 T CB 0.615 69.550 68.868 0.112 0.000 1.083 123 T HN 0.333 nan 8.240 nan 0.000 0.524 124 V N 1.516 121.589 119.914 0.265 0.000 3.096 124 V HA 0.613 4.733 4.120 -0.000 0.000 0.319 124 V C 0.982 177.010 176.094 -0.109 0.000 1.103 124 V CA -1.243 61.113 62.300 0.093 0.000 1.016 124 V CB 1.369 33.231 31.823 0.064 0.000 1.090 124 V HN 0.669 nan 8.190 nan 0.000 0.449 125 L N 1.097 122.248 121.223 -0.121 0.000 2.375 125 L HA 0.318 4.658 4.340 -0.000 0.000 0.215 125 L C 0.497 177.273 176.870 -0.156 0.000 1.108 125 L CA 0.727 55.441 54.840 -0.210 0.000 0.830 125 L CB -0.512 41.469 42.059 -0.129 0.000 0.959 125 L HN 1.039 nan 8.230 nan 0.000 0.457 126 N N -3.898 114.753 118.700 -0.083 0.000 3.046 126 N HA 0.076 4.816 4.740 -0.000 0.000 0.243 126 N C 0.168 175.673 175.510 -0.008 0.000 1.452 126 N CA -0.704 52.317 53.050 -0.048 0.000 0.882 126 N CB 0.653 39.114 38.487 -0.044 0.000 1.425 126 N HN -0.310 nan 8.380 nan 0.000 0.517 127 E N 0.345 120.550 120.200 0.008 0.000 2.065 127 E HA -0.239 4.111 4.350 -0.000 0.000 0.201 127 E C 0.737 177.356 176.600 0.031 0.000 1.016 127 E CA 1.942 58.359 56.400 0.028 0.000 0.818 127 E CB -0.203 29.513 29.700 0.026 0.000 0.749 127 E HN 0.706 nan 8.360 nan 0.000 0.453 128 E N 0.743 120.954 120.200 0.017 0.000 2.070 128 E HA -0.215 4.135 4.350 -0.000 0.000 0.197 128 E C 2.180 178.807 176.600 0.044 0.000 1.004 128 E CA 1.403 57.816 56.400 0.022 0.000 0.805 128 E CB -0.317 29.377 29.700 -0.010 0.000 0.744 128 E HN 0.352 nan 8.360 nan 0.000 0.451 129 Q N -0.176 119.639 119.800 0.025 0.000 2.135 129 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 129 Q C 2.242 178.291 176.000 0.082 0.000 0.981 129 Q CA 1.376 57.209 55.803 0.049 0.000 0.856 129 Q CB -0.236 28.517 28.738 0.024 0.000 0.902 129 Q HN 0.351 nan 8.270 nan 0.000 0.425 130 A N 0.955 123.812 122.820 0.061 0.000 1.873 130 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 130 A C 2.079 179.689 177.584 0.042 0.000 1.186 130 A CA 0.999 53.068 52.037 0.053 0.000 0.616 130 A CB -0.684 18.355 19.000 0.066 0.000 0.823 130 A HN 0.274 nan 8.150 nan 0.000 0.442 131 L N -2.095 119.164 121.223 0.060 0.000 2.083 131 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 131 L C 2.592 179.502 176.870 0.068 0.000 1.083 131 L CA 1.667 56.537 54.840 0.051 0.000 0.752 131 L CB -0.623 41.471 42.059 0.058 0.000 0.899 131 L HN 0.574 nan 8.230 nan 0.000 0.433 132 Y N 1.086 121.369 120.300 -0.029 0.000 2.200 132 Y HA -0.189 4.360 4.550 -0.000 0.000 0.290 132 Y C 2.566 178.441 175.900 -0.043 0.000 1.137 132 Y CA 1.463 59.550 58.100 -0.021 0.000 1.163 132 Y CB -0.093 38.363 38.460 -0.007 0.000 0.988 132 Y HN -0.030 nan 8.280 nan 0.000 0.518 133 R N -0.414 120.045 120.500 -0.069 0.000 2.307 133 R HA 0.129 4.469 4.340 -0.000 0.000 0.199 133 R C 1.562 177.685 176.300 -0.296 0.000 1.000 133 R CA 0.572 56.468 56.100 -0.341 0.000 1.023 133 R CB -0.088 29.872 30.300 -0.565 0.000 0.908 133 R HN 0.296 nan 8.270 nan 0.000 0.473 134 A N -0.145 122.570 122.820 -0.176 0.000 2.423 134 A HA 0.354 4.673 4.320 -0.000 0.000 0.246 134 A C 1.253 178.739 177.584 -0.162 0.000 1.278 134 A CA 0.417 52.359 52.037 -0.158 0.000 0.903 134 A CB 0.140 19.093 19.000 -0.079 0.000 0.997 134 A HN 0.346 nan 8.150 nan 0.000 0.510 135 G N -1.533 107.151 108.800 -0.194 0.000 2.175 135 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.244 135 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.244 135 G C -0.063 174.764 174.900 -0.121 0.000 0.982 135 G CA 0.345 45.337 45.100 -0.181 0.000 0.641 135 G HN 0.333 nan 8.290 nan 0.000 0.527 136 L N 0.341 121.516 121.223 -0.080 0.000 2.431 136 L HA 0.572 4.912 4.340 -0.000 0.000 0.260 136 L C 1.134 178.026 176.870 0.037 0.000 1.098 136 L CA -0.209 54.621 54.840 -0.017 0.000 0.800 136 L CB 0.366 42.431 42.059 0.009 0.000 1.210 136 L HN 0.251 nan 8.230 nan 0.000 0.465 137 N N 1.424 120.165 118.700 0.069 0.000 2.716 137 N HA -0.225 4.515 4.740 -0.000 0.000 0.250 137 N C 0.917 176.542 175.510 0.191 0.000 1.033 137 N CA 1.098 54.226 53.050 0.130 0.000 0.727 137 N CB -1.302 37.288 38.487 0.172 0.000 0.950 137 N HN 1.049 nan 8.380 nan 0.000 0.541 138 G N -2.719 106.132 108.800 0.086 0.000 2.176 138 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.253 138 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.253 138 G C 0.507 175.372 174.900 -0.058 0.000 0.979 138 G CA 0.717 45.864 45.100 0.079 0.000 0.641 138 G HN 0.918 nan 8.290 nan 0.000 0.530 139 G N -1.009 107.567 108.800 -0.372 0.000 2.547 139 G HA2 0.561 4.521 3.960 -0.000 0.000 0.291 139 G HA3 0.561 4.521 3.960 -0.000 0.000 0.291 139 G C -0.413 174.262 174.900 -0.375 0.000 1.211 139 G CA -0.021 44.500 45.100 -0.964 0.000 0.950 139 G HN 0.850 nan 8.290 nan 0.000 0.504 140 H N 0.265 119.108 119.070 -0.379 0.000 2.562 140 H HA 0.284 4.840 4.556 -0.000 0.000 0.314 140 H C 0.212 175.477 175.328 -0.105 0.000 1.079 140 H CA -0.810 55.123 56.048 -0.193 0.000 1.349 140 H CB 0.830 30.491 29.762 -0.168 0.000 1.432 140 H HN 0.330 nan 8.280 nan 0.000 0.479 141 N N 3.509 121.833 118.700 -0.627 0.000 2.416 141 N HA -0.062 4.678 4.740 -0.000 0.000 0.265 141 N C 0.151 175.172 175.510 -0.816 0.000 1.195 141 N CA 0.278 53.000 53.050 -0.547 0.000 0.943 141 N CB 0.135 38.398 38.487 -0.372 0.000 1.115 141 N HN 0.690 nan 8.380 nan 0.000 0.481 142 H N 1.985 120.538 119.070 -0.861 0.000 2.491 142 H HA 0.045 4.601 4.556 -0.000 0.000 0.290 142 H C 1.802 176.183 175.328 -1.579 0.000 1.050 142 H CA 1.179 56.599 56.048 -1.047 0.000 1.309 142 H CB -0.067 29.173 29.762 -0.871 0.000 1.392 142 H HN 0.717 nan 8.280 nan 0.000 0.554 143 G N 0.231 108.384 108.800 -1.079 0.000 2.450 143 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.220 143 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.220 143 G C 1.478 176.159 174.900 -0.364 0.000 1.130 143 G CA 0.893 45.580 45.100 -0.689 0.000 0.760 143 G HN 0.489 nan 8.290 nan 0.000 0.557 144 N N 0.740 119.223 118.700 -0.361 0.000 2.084 144 N HA -0.105 4.634 4.740 -0.000 0.000 0.190 144 N C 1.562 177.018 175.510 -0.090 0.000 1.030 144 N CA 1.139 54.092 53.050 -0.162 0.000 0.849 144 N CB -0.113 38.294 38.487 -0.135 0.000 1.012 144 N HN 0.193 nan 8.380 nan 0.000 0.423 145 D N 0.403 120.693 120.400 -0.183 0.000 2.144 145 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 145 D C 1.653 178.026 176.300 0.122 0.000 0.984 145 D CA 0.842 54.823 54.000 -0.032 0.000 0.834 145 D CB -0.284 40.481 40.800 -0.058 0.000 0.955 145 D HN 0.431 nan 8.370 nan 0.000 0.465 146 W N 1.553 122.861 121.300 0.013 0.000 2.358 146 W HA 0.031 4.691 4.660 0.000 0.000 0.303 146 W C 2.592 179.105 176.519 -0.010 0.000 1.208 146 W CA 0.756 58.103 57.345 0.003 0.000 1.274 146 W CB -1.541 27.925 29.460 0.009 0.000 1.138 146 W HN 0.014 nan 8.180 nan 0.000 0.515 147 G N 0.218 109.136 108.800 0.198 0.000 2.446 147 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 147 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 147 G C 1.734 176.650 174.900 0.027 0.000 1.168 147 G CA 1.668 46.837 45.100 0.114 0.000 0.771 147 G HN 0.248 nan 8.290 nan 0.000 0.551 148 S N 1.081 116.808 115.700 0.045 0.000 2.383 148 S HA 0.031 4.501 4.470 -0.000 0.000 0.227 148 S C 2.779 177.316 174.600 -0.105 0.000 1.026 148 S CA 1.128 59.271 58.200 -0.095 0.000 0.981 148 S CB -0.364 62.910 63.200 0.123 0.000 0.818 148 S HN 0.599 nan 8.310 nan 0.000 0.472 149 A N 1.835 124.666 122.820 0.017 0.000 1.902 149 A HA 0.071 4.391 4.320 -0.000 0.000 0.217 149 A C 2.384 179.956 177.584 -0.021 0.000 1.181 149 A CA 1.749 53.799 52.037 0.021 0.000 0.623 149 A CB -1.196 17.856 19.000 0.088 0.000 0.818 149 A HN 0.512 nan 8.150 nan 0.000 0.443 150 A N -0.517 122.296 122.820 -0.011 0.000 1.883 150 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 150 A C 2.263 179.806 177.584 -0.067 0.000 1.186 150 A CA 2.008 54.028 52.037 -0.029 0.000 0.624 150 A CB -1.114 17.884 19.000 -0.005 0.000 0.822 150 A HN 0.428 nan 8.150 nan 0.000 0.444 151 V N -0.008 119.827 119.914 -0.131 0.000 2.255 151 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 151 V C 2.573 178.594 176.094 -0.123 0.000 1.051 151 V CA 2.447 64.648 62.300 -0.165 0.000 1.018 151 V CB -0.766 30.832 31.823 -0.376 0.000 0.641 151 V HN 0.783 nan 8.190 nan 0.000 0.445 152 E N -0.508 119.617 120.200 -0.126 0.000 2.058 152 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 152 E C 2.258 178.829 176.600 -0.049 0.000 0.997 152 E CA 1.540 57.901 56.400 -0.064 0.000 0.801 152 E CB -0.073 29.602 29.700 -0.042 0.000 0.746 152 E HN 0.372 nan 8.360 nan 0.000 0.450 153 M N -0.127 119.443 119.600 -0.050 0.000 2.319 153 M HA -0.015 4.465 4.480 -0.000 0.000 0.265 153 M C 2.300 178.561 176.300 -0.064 0.000 1.068 153 M CA 1.232 56.504 55.300 -0.048 0.000 1.118 153 M CB -1.016 31.560 32.600 -0.041 0.000 1.395 153 M HN 0.231 nan 8.290 nan 0.000 0.435 154 G N 0.376 109.134 108.800 -0.069 0.000 2.404 154 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.215 154 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.215 154 G C 1.677 176.490 174.900 -0.145 0.000 1.174 154 G CA 0.300 45.349 45.100 -0.085 0.000 0.780 154 G HN 0.385 nan 8.290 nan 0.000 0.537 155 L N 0.013 121.162 121.223 -0.125 0.000 2.046 155 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 155 L C 2.736 179.493 176.870 -0.187 0.000 1.077 155 L CA 1.167 55.907 54.840 -0.167 0.000 0.747 155 L CB -0.254 41.799 42.059 -0.010 0.000 0.896 155 L HN 0.178 nan 8.230 nan 0.000 0.432 156 K N -0.180 120.166 120.400 -0.090 0.000 2.504 156 K HA 0.020 4.340 4.320 -0.000 0.000 0.195 156 K C 1.807 178.357 176.600 -0.082 0.000 1.036 156 K CA 0.710 56.966 56.287 -0.051 0.000 0.984 156 K CB 0.085 32.574 32.500 -0.019 0.000 0.788 156 K HN 0.267 nan 8.250 nan 0.000 0.488 157 A N 0.479 123.217 122.820 -0.138 0.000 2.115 157 A HA 0.120 4.440 4.320 -0.000 0.000 0.211 157 A C 1.842 179.316 177.584 -0.184 0.000 1.169 157 A CA 0.251 52.215 52.037 -0.122 0.000 0.787 157 A CB 0.018 18.958 19.000 -0.100 0.000 0.858 157 A HN 0.110 nan 8.150 nan 0.000 0.474 158 L N -1.623 119.369 121.223 -0.385 0.000 2.162 158 L HA 0.118 4.458 4.340 -0.000 0.000 0.205 158 L C 0.597 177.225 176.870 -0.402 0.000 1.086 158 L CA 0.626 55.113 54.840 -0.589 0.000 0.778 158 L CB -0.157 41.168 42.059 -1.223 0.000 0.928 158 L HN 0.510 nan 8.230 nan 0.000 0.446 159 Y N 0.000 120.301 120.300 0.002 0.000 2.660 159 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 159 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 159 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 159 Y HN 0.000 nan 8.280 nan 0.000 0.758