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 1m26_1_A DATA FIRST_RESID 1 DATA SEQUENCE GKAFDDGAFT GIREINLSYN KETAIGDFQV VYDLNGSPYV GQNHKSFITG DATA SEQUENCE FTPVKISLDF PSEYIMEVSG YTGNVSGYVV VRSLTFKTNK KTYGPYGVTS DATA SEQUENCE GTPFNLPIEN GLIVGFKGSI GYWLDYFSMY LSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.931 174.900 0.051 0.000 0.946 1 G CA 0.000 45.019 45.100 -0.135 0.000 0.502 2 K N 0.359 120.806 120.400 0.079 0.000 2.234 2 K HA 0.667 4.987 4.320 -0.000 0.000 0.277 2 K C 0.430 177.096 176.600 0.110 0.000 1.038 2 K CA -0.269 56.123 56.287 0.175 0.000 0.888 2 K CB 1.083 33.764 32.500 0.302 0.000 1.091 2 K HN 0.809 nan 8.250 nan 0.000 0.467 3 A N 4.133 127.010 122.820 0.096 0.000 2.407 3 A HA 0.458 4.778 4.320 -0.000 0.000 0.248 3 A C -0.568 177.101 177.584 0.141 0.000 1.082 3 A CA -0.349 51.718 52.037 0.051 0.000 0.785 3 A CB -0.119 18.912 19.000 0.052 0.000 1.020 3 A HN 0.734 nan 8.150 nan 0.000 0.489 4 F N -0.501 119.412 119.950 -0.062 0.000 2.626 4 F HA 0.780 5.307 4.527 -0.000 0.000 0.311 4 F C -1.146 174.650 175.800 -0.007 0.000 1.088 4 F CA -1.233 56.706 58.000 -0.101 0.000 0.949 4 F CB 2.030 40.731 39.000 -0.497 0.000 1.322 4 F HN 0.398 nan 8.300 nan 0.000 0.461 5 D N 1.758 122.292 120.400 0.224 0.000 2.354 5 D HA 0.194 4.834 4.640 -0.000 0.000 0.230 5 D C -0.479 176.027 176.300 0.343 0.000 1.361 5 D CA -0.227 53.898 54.000 0.210 0.000 0.992 5 D CB 1.104 41.991 40.800 0.145 0.000 1.409 5 D HN 0.600 nan 8.370 nan 0.000 0.573 6 D N 2.027 122.713 120.400 0.476 0.000 2.183 6 D HA 0.191 4.831 4.640 -0.000 0.000 0.203 6 D C 1.377 177.790 176.300 0.188 0.000 0.969 6 D CA 1.633 55.903 54.000 0.452 0.000 0.842 6 D CB 0.094 41.264 40.800 0.618 0.000 0.957 6 D HN 0.755 nan 8.370 nan 0.000 0.484 7 G N 0.019 108.762 108.800 -0.094 0.000 2.627 7 G HA2 0.126 4.086 3.960 -0.000 0.000 0.214 7 G HA3 0.126 4.086 3.960 -0.000 0.000 0.214 7 G C -0.614 173.657 174.900 -1.049 0.000 1.331 7 G CA -0.304 44.436 45.100 -0.601 0.000 0.891 7 G HN 0.507 nan 8.290 nan 0.000 0.539 8 A N -0.736 121.439 122.820 -1.075 0.000 2.312 8 A HA 0.955 5.275 4.320 -0.000 0.000 0.326 8 A C -0.490 176.524 177.584 -0.950 0.000 1.172 8 A CA -0.124 51.429 52.037 -0.805 0.000 0.821 8 A CB 0.827 19.541 19.000 -0.477 0.000 1.166 8 A HN 1.276 nan 8.150 nan 0.000 0.493 9 F N -0.529 119.175 119.950 -0.409 0.000 2.953 9 F HA 0.477 5.003 4.527 -0.000 0.000 0.360 9 F C 1.593 177.317 175.800 -0.127 0.000 1.249 9 F CA -0.155 57.654 58.000 -0.318 0.000 1.063 9 F CB 0.911 39.653 39.000 -0.429 0.000 1.500 9 F HN 0.448 nan 8.300 nan 0.000 0.517 10 T N -0.596 114.059 114.554 0.168 0.000 3.051 10 T HA 0.488 4.838 4.350 -0.000 0.000 0.255 10 T C 0.381 175.204 174.700 0.206 0.000 1.085 10 T CA 0.753 62.940 62.100 0.144 0.000 1.109 10 T CB 0.126 69.082 68.868 0.146 0.000 0.921 10 T HN 0.835 nan 8.240 nan 0.000 0.488 11 G N 0.291 109.218 108.800 0.211 0.000 2.321 11 G HA2 0.525 4.484 3.960 -0.000 0.000 0.296 11 G HA3 0.525 4.484 3.960 -0.000 0.000 0.296 11 G C -2.193 172.794 174.900 0.146 0.000 1.287 11 G CA -1.015 44.233 45.100 0.247 0.000 0.846 11 G HN 0.202 nan 8.290 nan 0.000 0.508 12 I N 0.237 120.881 120.570 0.123 0.000 2.465 12 I HA 0.473 4.643 4.170 -0.000 0.000 0.291 12 I C 0.967 177.014 176.117 -0.118 0.000 1.014 12 I CA -0.792 60.503 61.300 -0.008 0.000 1.093 12 I CB 2.546 40.600 38.000 0.090 0.000 1.267 12 I HN 0.598 nan 8.210 nan 0.000 0.431 13 R N 2.520 122.861 120.500 -0.265 0.000 2.164 13 R HA 0.265 4.604 4.340 -0.000 0.000 0.198 13 R C 0.151 176.340 176.300 -0.186 0.000 1.028 13 R CA 0.292 56.260 56.100 -0.220 0.000 1.083 13 R CB 0.807 30.929 30.300 -0.297 0.000 1.026 13 R HN 0.623 nan 8.270 nan 0.000 0.514 14 E N 0.342 120.372 120.200 -0.283 0.000 2.375 14 E HA 0.335 4.685 4.350 -0.000 0.000 0.280 14 E C -1.610 174.724 176.600 -0.444 0.000 0.972 14 E CA -0.486 55.724 56.400 -0.318 0.000 0.782 14 E CB 1.845 31.390 29.700 -0.259 0.000 1.229 14 E HN -0.044 nan 8.360 nan 0.000 0.439 15 I N 3.035 123.306 120.570 -0.499 0.000 2.436 15 I HA 0.381 4.551 4.170 -0.000 0.000 0.289 15 I C -0.734 175.054 176.117 -0.547 0.000 1.010 15 I CA -0.907 60.005 61.300 -0.646 0.000 1.098 15 I CB 1.843 39.366 38.000 -0.795 0.000 1.266 15 I HN 0.338 nan 8.210 nan 0.000 0.434 16 N N 7.527 125.887 118.700 -0.566 0.000 2.443 16 N HA 0.620 5.360 4.740 -0.000 0.000 0.269 16 N C -1.193 174.067 175.510 -0.416 0.000 0.985 16 N CA -0.448 52.353 53.050 -0.414 0.000 0.921 16 N CB 2.464 40.747 38.487 -0.340 0.000 1.195 16 N HN 0.380 nan 8.380 nan 0.000 0.492 17 L N -0.496 120.556 121.223 -0.285 0.000 2.322 17 L HA 0.847 5.187 4.340 -0.000 0.000 0.252 17 L C -0.038 176.791 176.870 -0.068 0.000 1.055 17 L CA -0.904 53.846 54.840 -0.150 0.000 0.849 17 L CB 1.571 43.623 42.059 -0.013 0.000 1.446 17 L HN 0.400 nan 8.230 nan 0.000 0.416 18 S N -0.610 115.082 115.700 -0.014 0.000 2.569 18 S HA 0.923 5.393 4.470 -0.000 0.000 0.280 18 S C -1.152 173.553 174.600 0.175 0.000 1.111 18 S CA -0.438 57.786 58.200 0.041 0.000 0.887 18 S CB 1.623 64.793 63.200 -0.050 0.000 1.095 18 S HN 1.359 nan 8.310 nan 0.000 0.476 19 Y N -0.620 119.798 120.300 0.197 0.000 2.670 19 Y HA 0.752 5.302 4.550 0.000 0.000 0.334 19 Y C -1.414 174.761 175.900 0.458 0.000 1.185 19 Y CA -1.153 57.145 58.100 0.329 0.000 1.053 19 Y CB 1.059 39.653 38.460 0.223 0.000 1.298 19 Y HN 0.749 nan 8.280 nan 0.000 0.459 20 N N 1.294 120.247 118.700 0.421 0.000 2.410 20 N HA 0.183 4.923 4.740 -0.000 0.000 0.287 20 N C -0.286 175.359 175.510 0.226 0.000 1.044 20 N CA -0.668 52.475 53.050 0.155 0.000 0.881 20 N CB 2.063 40.584 38.487 0.058 0.000 1.405 20 N HN 0.942 nan 8.380 nan 0.000 0.490 21 K N 1.629 122.147 120.400 0.197 0.000 2.585 21 K HA -0.016 4.304 4.320 -0.000 0.000 0.194 21 K C 0.250 176.899 176.600 0.081 0.000 1.037 21 K CA 1.200 57.601 56.287 0.191 0.000 0.964 21 K CB 0.326 32.930 32.500 0.174 0.000 0.787 21 K HN 0.539 nan 8.250 nan 0.000 0.488 22 E N 0.493 120.720 120.200 0.044 0.000 2.490 22 E HA -0.005 4.345 4.350 -0.000 0.000 0.209 22 E C 0.947 177.520 176.600 -0.046 0.000 0.971 22 E CA 0.783 57.182 56.400 -0.001 0.000 0.988 22 E CB 0.945 30.641 29.700 -0.007 0.000 1.029 22 E HN 0.559 nan 8.360 nan 0.000 0.496 23 T N -1.851 112.669 114.554 -0.056 0.000 3.364 23 T HA 0.679 5.029 4.350 -0.000 0.000 0.179 23 T C 0.557 175.087 174.700 -0.284 0.000 0.939 23 T CA 0.252 62.206 62.100 -0.243 0.000 1.094 23 T CB 0.530 69.202 68.868 -0.327 0.000 1.532 23 T HN 0.061 nan 8.240 nan 0.000 0.346 24 A N -0.114 122.579 122.820 -0.210 0.000 2.588 24 A HA 0.656 4.976 4.320 -0.000 0.000 0.309 24 A C -1.511 176.227 177.584 0.255 0.000 1.173 24 A CA -0.868 51.131 52.037 -0.062 0.000 0.631 24 A CB 0.154 18.966 19.000 -0.313 0.000 1.364 24 A HN 0.477 nan 8.150 nan 0.000 0.526 25 I N 1.340 122.045 120.570 0.224 0.000 2.575 25 I HA 0.370 4.540 4.170 -0.000 0.000 0.285 25 I C 1.240 177.424 176.117 0.113 0.000 1.085 25 I CA 1.109 62.531 61.300 0.203 0.000 1.403 25 I CB 0.437 38.505 38.000 0.113 0.000 1.409 25 I HN 0.881 nan 8.210 nan 0.000 0.557 26 G N 5.727 114.373 108.800 -0.257 0.000 2.601 26 G HA2 0.095 4.055 3.960 -0.000 0.000 0.214 26 G HA3 0.095 4.055 3.960 -0.000 0.000 0.214 26 G C -0.049 174.576 174.900 -0.458 0.000 2.067 26 G CA -0.150 44.444 45.100 -0.845 0.000 0.774 26 G HN 0.553 nan 8.290 nan 0.000 0.729 27 D N 0.090 120.221 120.400 -0.448 0.000 2.362 27 D HA 0.415 5.054 4.640 -0.000 0.000 0.242 27 D C -1.436 174.829 176.300 -0.058 0.000 1.132 27 D CA 0.457 54.331 54.000 -0.210 0.000 0.907 27 D CB 2.105 42.790 40.800 -0.191 0.000 1.195 27 D HN 0.005 nan 8.370 nan 0.000 0.429 28 F N 1.235 121.036 119.950 -0.249 0.000 2.573 28 F HA 0.200 4.727 4.527 -0.001 0.000 0.316 28 F C -1.040 174.591 175.800 -0.282 0.000 1.148 28 F CA -0.518 57.326 58.000 -0.260 0.000 0.940 28 F CB 1.676 40.525 39.000 -0.251 0.000 1.214 28 F HN 0.045 nan 8.300 nan 0.000 0.448 29 Q N 5.076 124.403 119.800 -0.789 0.000 2.340 29 Q HA 0.670 5.010 4.340 -0.000 0.000 0.276 29 Q C -2.252 173.268 176.000 -0.800 0.000 1.048 29 Q CA -0.639 54.780 55.803 -0.640 0.000 0.832 29 Q CB 2.854 31.319 28.738 -0.455 0.000 1.373 29 Q HN 0.558 nan 8.270 nan 0.000 0.409 30 V N 2.197 121.721 119.914 -0.649 0.000 2.709 30 V HA 0.508 4.628 4.120 -0.000 0.000 0.308 30 V C -0.405 175.282 176.094 -0.679 0.000 1.062 30 V CA -0.826 61.001 62.300 -0.790 0.000 0.901 30 V CB 2.107 33.280 31.823 -1.082 0.000 1.003 30 V HN 0.580 nan 8.190 nan 0.000 0.425 31 V N 5.106 124.667 119.914 -0.589 0.000 2.333 31 V HA 0.428 4.548 4.120 -0.000 0.000 0.274 31 V C -0.567 175.250 176.094 -0.462 0.000 1.028 31 V CA -0.454 61.606 62.300 -0.400 0.000 0.851 31 V CB 0.527 32.178 31.823 -0.286 0.000 1.000 31 V HN 0.727 nan 8.190 nan 0.000 0.456 32 Y N 2.176 122.309 120.300 -0.279 0.000 2.418 32 Y HA 0.475 5.024 4.550 -0.001 0.000 0.327 32 Y C 0.465 176.197 175.900 -0.280 0.000 1.309 32 Y CA -0.645 57.253 58.100 -0.337 0.000 1.423 32 Y CB 0.797 38.835 38.460 -0.703 0.000 1.423 32 Y HN 0.607 nan 8.280 nan 0.000 0.532 33 D N 0.386 120.728 120.400 -0.095 0.000 2.192 33 D HA 0.404 5.044 4.640 -0.000 0.000 0.246 33 D C -1.788 174.551 176.300 0.066 0.000 1.042 33 D CA -0.466 53.418 54.000 -0.192 0.000 0.847 33 D CB 1.209 41.655 40.800 -0.590 0.000 1.186 33 D HN 0.340 nan 8.370 nan 0.000 0.461 34 L N 3.829 125.123 121.223 0.118 0.000 2.417 34 L HA 0.452 4.792 4.340 -0.000 0.000 0.259 34 L C -0.711 176.230 176.870 0.118 0.000 1.023 34 L CA -0.246 54.697 54.840 0.170 0.000 0.901 34 L CB -0.127 42.088 42.059 0.260 0.000 1.227 34 L HN 0.691 nan 8.230 nan 0.000 0.454 35 N N 3.795 122.557 118.700 0.104 0.000 2.727 35 N HA -0.196 4.543 4.740 -0.000 0.000 0.249 35 N C 0.947 176.522 175.510 0.108 0.000 1.048 35 N CA 0.896 54.004 53.050 0.096 0.000 0.714 35 N CB -1.015 37.511 38.487 0.066 0.000 0.959 35 N HN 1.154 nan 8.380 nan 0.000 0.544 36 G N -2.490 106.394 108.800 0.139 0.000 2.194 36 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.236 36 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.236 36 G C -0.012 174.951 174.900 0.106 0.000 0.987 36 G CA 0.235 45.425 45.100 0.150 0.000 0.635 36 G HN 0.485 nan 8.290 nan 0.000 0.520 37 S N 1.847 117.596 115.700 0.081 0.000 2.503 37 S HA 0.671 5.140 4.470 -0.000 0.000 0.301 37 S C -2.696 171.929 174.600 0.043 0.000 1.087 37 S CA -1.097 57.139 58.200 0.061 0.000 1.042 37 S CB 2.599 65.842 63.200 0.072 0.000 1.043 37 S HN 0.136 nan 8.310 nan 0.000 0.489 38 P HA 0.145 nan 4.420 nan 0.000 0.271 38 P C -1.356 175.965 177.300 0.034 0.000 1.216 38 P CA -0.061 63.023 63.100 -0.028 0.000 0.771 38 P CB 0.120 31.785 31.700 -0.059 0.000 0.864 39 Y N 3.999 124.250 120.300 -0.082 0.000 2.345 39 Y HA 0.352 4.903 4.550 0.001 0.000 0.331 39 Y C -0.684 175.152 175.900 -0.106 0.000 0.959 39 Y CA -0.952 57.117 58.100 -0.052 0.000 1.204 39 Y CB 0.923 39.378 38.460 -0.009 0.000 1.135 39 Y HN 0.033 nan 8.280 nan 0.000 0.477 40 V N 7.300 127.014 119.914 -0.334 0.000 2.397 40 V HA 0.285 4.405 4.120 -0.000 0.000 0.262 40 V C 1.025 176.975 176.094 -0.240 0.000 1.047 40 V CA 0.105 62.250 62.300 -0.258 0.000 1.003 40 V CB -0.036 31.639 31.823 -0.247 0.000 1.037 40 V HN 0.982 nan 8.190 nan 0.000 0.480 41 G N 3.788 112.559 108.800 -0.049 0.000 2.606 41 G HA2 0.274 4.234 3.960 -0.000 0.000 0.252 41 G HA3 0.274 4.234 3.960 -0.000 0.000 0.252 41 G C -0.078 174.759 174.900 -0.104 0.000 1.206 41 G CA -0.356 44.798 45.100 0.090 0.000 0.861 41 G HN 0.751 nan 8.290 nan 0.000 0.561 42 Q N 0.013 119.759 119.800 -0.089 0.000 2.361 42 Q HA -0.019 4.321 4.340 -0.000 0.000 0.276 42 Q C -0.181 175.452 176.000 -0.613 0.000 1.022 42 Q CA -0.424 55.216 55.803 -0.272 0.000 0.898 42 Q CB 0.399 29.081 28.738 -0.093 0.000 1.246 42 Q HN 0.494 nan 8.270 nan 0.000 0.410 43 N N 2.725 121.152 118.700 -0.454 0.000 2.411 43 N HA 0.035 4.775 4.740 -0.000 0.000 0.259 43 N C -1.418 173.803 175.510 -0.481 0.000 1.103 43 N CA -0.074 52.706 53.050 -0.450 0.000 0.954 43 N CB 0.448 38.779 38.487 -0.260 0.000 1.085 43 N HN 0.465 nan 8.380 nan 0.000 0.485 44 H N 2.282 121.212 119.070 -0.234 0.000 2.761 44 H HA 0.263 4.819 4.556 -0.000 0.000 0.284 44 H C 0.287 175.499 175.328 -0.193 0.000 1.105 44 H CA -0.363 55.527 56.048 -0.264 0.000 1.352 44 H CB -0.082 29.310 29.762 -0.616 0.000 1.423 44 H HN 0.541 nan 8.280 nan 0.000 0.464 45 K N 2.385 122.771 120.400 -0.023 0.000 2.156 45 K HA 0.353 4.672 4.320 -0.000 0.000 0.271 45 K C 0.630 177.223 176.600 -0.012 0.000 0.995 45 K CA -0.746 55.523 56.287 -0.030 0.000 0.890 45 K CB 1.337 33.844 32.500 0.012 0.000 1.073 45 K HN 0.631 nan 8.250 nan 0.000 0.454 46 S N 0.856 116.507 115.700 -0.082 0.000 2.573 46 S HA 0.277 4.746 4.470 -0.000 0.000 0.277 46 S C 0.738 175.419 174.600 0.137 0.000 1.346 46 S CA -0.444 57.695 58.200 -0.102 0.000 1.034 46 S CB -0.091 63.014 63.200 -0.158 0.000 0.879 46 S HN 0.441 nan 8.310 nan 0.000 0.528 47 F N 2.274 122.236 119.950 0.019 0.000 2.502 47 F HA 0.201 4.727 4.527 -0.000 0.000 0.298 47 F C 1.058 176.879 175.800 0.035 0.000 1.111 47 F CA -0.089 57.936 58.000 0.042 0.000 1.445 47 F CB -1.052 38.004 39.000 0.093 0.000 1.081 47 F HN 0.544 nan 8.300 nan 0.000 0.558 48 I N -2.938 117.763 120.570 0.219 0.000 3.133 48 I HA 0.660 4.829 4.170 -0.000 0.000 0.311 48 I C 0.233 176.461 176.117 0.185 0.000 1.072 48 I CA -0.881 60.480 61.300 0.102 0.000 1.015 48 I CB 1.888 39.825 38.000 -0.104 0.000 1.233 48 I HN -0.131 nan 8.210 nan 0.000 0.473 49 T N -1.906 112.677 114.554 0.048 0.000 2.919 49 T HA 0.718 5.067 4.350 -0.000 0.000 0.282 49 T C 0.687 175.283 174.700 -0.172 0.000 1.020 49 T CA -0.231 61.893 62.100 0.041 0.000 0.994 49 T CB 1.108 69.980 68.868 0.008 0.000 1.180 49 T HN 1.789 nan 8.240 nan 0.000 0.566 50 G N -0.381 108.332 108.800 -0.145 0.000 2.163 50 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.213 50 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.213 50 G C -0.210 174.483 174.900 -0.346 0.000 0.991 50 G CA -0.442 44.502 45.100 -0.259 0.000 0.653 50 G HN 0.638 nan 8.290 nan 0.000 0.518 51 F N 1.095 121.023 119.950 -0.036 0.000 2.368 51 F HA 0.666 5.193 4.527 0.000 0.000 0.315 51 F C 1.064 176.769 175.800 -0.159 0.000 1.145 51 F CA -0.088 57.863 58.000 -0.081 0.000 1.095 51 F CB 1.256 40.237 39.000 -0.031 0.000 1.286 51 F HN -0.078 nan 8.300 nan 0.000 0.530 52 T N 2.963 117.457 114.554 -0.101 0.000 2.771 52 T HA 0.380 4.730 4.350 -0.000 0.000 0.281 52 T C -2.635 171.961 174.700 -0.173 0.000 0.982 52 T CA -1.474 60.480 62.100 -0.244 0.000 0.978 52 T CB 1.441 69.990 68.868 -0.530 0.000 0.930 52 T HN 0.125 nan 8.240 nan 0.000 0.447 53 P HA 0.473 nan 4.420 nan 0.000 0.278 53 P C -1.099 176.208 177.300 0.011 0.000 1.238 53 P CA -0.501 62.583 63.100 -0.027 0.000 0.794 53 P CB 0.769 32.446 31.700 -0.038 0.000 0.955 54 V N 2.623 122.514 119.914 -0.038 0.000 2.733 54 V HA 0.388 4.507 4.120 -0.000 0.000 0.306 54 V C -0.370 175.620 176.094 -0.174 0.000 1.084 54 V CA -0.594 61.648 62.300 -0.097 0.000 0.905 54 V CB 2.189 33.836 31.823 -0.294 0.000 1.010 54 V HN 0.431 nan 8.190 nan 0.000 0.424 55 K N 5.037 125.358 120.400 -0.132 0.000 2.358 55 K HA 0.657 4.977 4.320 -0.000 0.000 0.260 55 K C -1.342 175.164 176.600 -0.156 0.000 0.956 55 K CA -0.578 55.611 56.287 -0.164 0.000 0.834 55 K CB 1.303 33.732 32.500 -0.118 0.000 1.102 55 K HN 0.668 nan 8.250 nan 0.000 0.431 56 I N 3.582 123.992 120.570 -0.267 0.000 2.347 56 I HA 0.128 4.298 4.170 -0.000 0.000 0.283 56 I C -0.486 175.420 176.117 -0.351 0.000 1.058 56 I CA -0.415 60.669 61.300 -0.360 0.000 1.202 56 I CB 1.627 39.291 38.000 -0.560 0.000 1.386 56 I HN 0.465 nan 8.210 nan 0.000 0.475 57 S N 7.315 122.890 115.700 -0.210 0.000 2.422 57 S HA 0.546 5.016 4.470 -0.000 0.000 0.298 57 S C -0.045 174.499 174.600 -0.092 0.000 1.118 57 S CA -0.585 57.532 58.200 -0.137 0.000 1.083 57 S CB 0.602 63.767 63.200 -0.058 0.000 0.971 57 S HN 0.353 nan 8.310 nan 0.000 0.478 58 L N 2.159 123.330 121.223 -0.088 0.000 2.360 58 L HA 0.429 4.769 4.340 -0.000 0.000 0.271 58 L C 0.508 177.432 176.870 0.091 0.000 1.057 58 L CA -0.841 54.005 54.840 0.009 0.000 0.803 58 L CB 0.602 42.672 42.059 0.018 0.000 1.207 58 L HN 0.427 nan 8.230 nan 0.000 0.445 59 D N 1.789 122.256 120.400 0.112 0.000 2.688 59 D HA 0.053 4.693 4.640 -0.000 0.000 0.228 59 D C -0.238 176.148 176.300 0.143 0.000 1.116 59 D CA -0.330 53.736 54.000 0.110 0.000 1.023 59 D CB -0.364 40.482 40.800 0.077 0.000 1.100 59 D HN 0.181 nan 8.370 nan 0.000 0.487 60 F N 2.647 122.623 119.950 0.044 0.000 2.602 60 F HA 0.149 4.676 4.527 -0.000 0.000 0.367 60 F C -1.172 174.667 175.800 0.064 0.000 1.126 60 F CA -1.453 56.587 58.000 0.066 0.000 1.321 60 F CB 0.878 39.906 39.000 0.046 0.000 1.094 60 F HN 0.192 nan 8.300 nan 0.000 0.594 61 P HA -0.024 nan 4.420 nan 0.000 0.234 61 P C 1.165 178.327 177.300 -0.230 0.000 1.175 61 P CA 1.125 63.711 63.100 -0.857 0.000 0.801 61 P CB 0.040 31.196 31.700 -0.906 0.000 0.891 62 S N -0.666 114.987 115.700 -0.077 0.000 2.406 62 S HA -0.066 4.404 4.470 -0.000 0.000 0.228 62 S C 0.981 175.651 174.600 0.116 0.000 1.020 62 S CA 0.214 58.441 58.200 0.046 0.000 0.965 62 S CB -0.680 62.533 63.200 0.021 0.000 0.798 62 S HN 0.235 nan 8.310 nan 0.000 0.488 63 E N 0.478 120.733 120.200 0.093 0.000 2.175 63 E HA 0.493 4.843 4.350 -0.000 0.000 0.278 63 E C -1.384 175.318 176.600 0.170 0.000 0.969 63 E CA -1.036 55.393 56.400 0.048 0.000 0.796 63 E CB 0.810 30.553 29.700 0.071 0.000 1.104 63 E HN 0.565 nan 8.360 nan 0.000 0.395 64 Y N 1.462 121.837 120.300 0.125 0.000 2.581 64 Y HA 0.457 5.008 4.550 0.001 0.000 0.337 64 Y C -0.910 175.092 175.900 0.169 0.000 1.108 64 Y CA -1.369 56.822 58.100 0.153 0.000 1.033 64 Y CB 0.412 38.954 38.460 0.137 0.000 1.318 64 Y HN 0.301 nan 8.280 nan 0.000 0.459 65 I N 3.606 124.375 120.570 0.332 0.000 2.618 65 I HA 0.061 4.231 4.170 -0.000 0.000 0.284 65 I C 0.671 176.988 176.117 0.333 0.000 1.146 65 I CA 0.597 62.083 61.300 0.311 0.000 1.425 65 I CB 0.856 39.088 38.000 0.387 0.000 1.383 65 I HN 0.871 nan 8.210 nan 0.000 0.562 66 M N 4.101 123.842 119.600 0.236 0.000 2.379 66 M HA 0.210 4.689 4.480 -0.000 0.000 0.265 66 M C 0.276 176.686 176.300 0.184 0.000 1.095 66 M CA 0.486 55.916 55.300 0.216 0.000 1.075 66 M CB 0.654 33.333 32.600 0.131 0.000 1.443 66 M HN 0.589 nan 8.290 nan 0.000 0.519 67 E N 0.191 120.507 120.200 0.193 0.000 2.354 67 E HA 0.415 4.765 4.350 -0.000 0.000 0.283 67 E C -1.793 174.910 176.600 0.171 0.000 0.938 67 E CA -0.510 55.983 56.400 0.155 0.000 0.777 67 E CB 2.495 32.249 29.700 0.089 0.000 1.222 67 E HN -0.136 nan 8.360 nan 0.000 0.423 68 V N 3.170 123.177 119.914 0.155 0.000 2.487 68 V HA 0.607 4.727 4.120 -0.000 0.000 0.298 68 V C -0.377 175.717 176.094 0.001 0.000 1.028 68 V CA -0.370 61.988 62.300 0.096 0.000 0.860 68 V CB 1.400 33.407 31.823 0.307 0.000 0.991 68 V HN 0.744 nan 8.190 nan 0.000 0.427 69 S N 2.875 118.448 115.700 -0.211 0.000 2.661 69 S HA 1.042 5.512 4.470 -0.000 0.000 0.285 69 S C -0.287 173.877 174.600 -0.726 0.000 1.138 69 S CA -0.126 57.781 58.200 -0.490 0.000 0.855 69 S CB 2.490 65.475 63.200 -0.359 0.000 1.136 69 S HN 1.497 nan 8.310 nan 0.000 0.484 70 G N -0.447 107.593 108.800 -1.267 0.000 2.341 70 G HA2 0.519 4.479 3.960 -0.000 0.000 0.299 70 G HA3 0.519 4.479 3.960 -0.000 0.000 0.299 70 G C -2.567 171.837 174.900 -0.826 0.000 1.274 70 G CA -0.685 43.934 45.100 -0.801 0.000 0.853 70 G HN 0.670 nan 8.290 nan 0.000 0.493 71 Y N -0.109 120.154 120.300 -0.062 0.000 2.477 71 Y HA 0.649 5.199 4.550 0.000 0.000 0.347 71 Y C 0.333 176.408 175.900 0.292 0.000 0.981 71 Y CA -0.356 57.813 58.100 0.116 0.000 1.033 71 Y CB 2.886 41.363 38.460 0.028 0.000 1.245 71 Y HN 0.704 nan 8.280 nan 0.000 0.455 72 T N -0.460 114.342 114.554 0.413 0.000 2.829 72 T HA 0.922 5.272 4.350 -0.000 0.000 0.280 72 T C -0.135 174.693 174.700 0.214 0.000 0.999 72 T CA -0.634 61.640 62.100 0.290 0.000 0.983 72 T CB 1.699 70.697 68.868 0.217 0.000 0.968 72 T HN 0.962 nan 8.240 nan 0.000 0.446 73 G N 1.438 110.332 108.800 0.157 0.000 2.687 73 G HA2 0.464 4.424 3.960 -0.000 0.000 0.291 73 G HA3 0.464 4.424 3.960 -0.000 0.000 0.291 73 G C -1.554 173.395 174.900 0.082 0.000 1.420 73 G CA -0.926 44.239 45.100 0.108 0.000 0.796 73 G HN 0.798 nan 8.290 nan 0.000 0.485 74 N N -0.175 118.559 118.700 0.057 0.000 2.434 74 N HA 0.465 5.205 4.740 -0.000 0.000 0.272 74 N C -1.047 174.474 175.510 0.018 0.000 1.040 74 N CA -0.050 53.034 53.050 0.055 0.000 0.956 74 N CB 1.592 40.105 38.487 0.044 0.000 1.108 74 N HN 0.196 nan 8.380 nan 0.000 0.481 75 V N 2.472 122.410 119.914 0.040 0.000 2.447 75 V HA 0.214 4.334 4.120 -0.000 0.000 0.292 75 V C 0.500 176.702 176.094 0.181 0.000 1.021 75 V CA -0.705 61.573 62.300 -0.037 0.000 0.850 75 V CB 1.070 32.645 31.823 -0.415 0.000 1.005 75 V HN 0.846 nan 8.190 nan 0.000 0.426 76 S N 3.561 119.347 115.700 0.143 0.000 3.521 76 S HA -0.220 4.250 4.470 -0.000 0.000 0.328 76 S C 1.503 176.081 174.600 -0.037 0.000 1.165 76 S CA 1.694 59.998 58.200 0.173 0.000 0.941 76 S CB -1.250 62.230 63.200 0.465 0.000 0.951 76 S HN 2.268 nan 8.310 nan 0.000 0.539 77 G N -1.417 107.357 108.800 -0.043 0.000 2.217 77 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.246 77 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.246 77 G C -0.198 174.617 174.900 -0.143 0.000 0.990 77 G CA 0.273 45.287 45.100 -0.144 0.000 0.627 77 G HN 0.688 nan 8.290 nan 0.000 0.522 78 Y N 0.333 120.743 120.300 0.184 0.000 2.320 78 Y HA 0.576 5.126 4.550 -0.000 0.000 0.334 78 Y C 0.710 176.706 175.900 0.160 0.000 1.055 78 Y CA -0.962 57.254 58.100 0.194 0.000 1.143 78 Y CB 1.798 40.445 38.460 0.311 0.000 1.193 78 Y HN 0.039 nan 8.280 nan 0.000 0.477 79 V N 5.576 125.660 119.914 0.283 0.000 2.406 79 V HA 0.509 4.629 4.120 -0.000 0.000 0.272 79 V C 0.002 176.232 176.094 0.226 0.000 1.043 79 V CA -0.414 62.006 62.300 0.200 0.000 0.915 79 V CB 0.543 32.452 31.823 0.144 0.000 0.988 79 V HN 0.668 nan 8.190 nan 0.000 0.466 80 V N 3.301 123.335 119.914 0.201 0.000 3.182 80 V HA 0.655 4.775 4.120 -0.000 0.000 0.308 80 V C -0.486 175.717 176.094 0.181 0.000 1.240 80 V CA -0.980 61.444 62.300 0.207 0.000 1.063 80 V CB 2.114 34.095 31.823 0.264 0.000 1.076 80 V HN 0.309 nan 8.190 nan 0.000 0.446 81 V N 2.266 122.293 119.914 0.189 0.000 2.372 81 V HA 0.375 4.495 4.120 -0.000 0.000 0.261 81 V C 1.401 177.600 176.094 0.176 0.000 1.055 81 V CA -0.040 62.392 62.300 0.220 0.000 0.930 81 V CB 0.100 32.046 31.823 0.205 0.000 1.031 81 V HN 0.895 nan 8.190 nan 0.000 0.479 82 R N 2.609 123.218 120.500 0.181 0.000 2.173 82 R HA 0.106 4.446 4.340 -0.000 0.000 0.208 82 R C 0.609 176.987 176.300 0.130 0.000 1.035 82 R CA 0.778 56.944 56.100 0.110 0.000 1.004 82 R CB 0.283 30.625 30.300 0.070 0.000 0.917 82 R HN 0.740 nan 8.270 nan 0.000 0.462 83 S N -0.233 115.573 115.700 0.178 0.000 2.556 83 S HA 0.604 5.073 4.470 -0.000 0.000 0.271 83 S C -1.287 173.375 174.600 0.103 0.000 1.135 83 S CA -1.014 57.266 58.200 0.134 0.000 0.858 83 S CB 2.237 65.514 63.200 0.128 0.000 1.114 83 S HN -0.051 nan 8.310 nan 0.000 0.468 84 L N 1.103 122.352 121.223 0.044 0.000 2.445 84 L HA 0.805 5.145 4.340 -0.000 0.000 0.262 84 L C -0.807 175.986 176.870 -0.129 0.000 0.974 84 L CA 0.141 54.934 54.840 -0.078 0.000 0.822 84 L CB 2.387 44.412 42.059 -0.058 0.000 1.339 84 L HN 1.062 nan 8.230 nan 0.000 0.409 85 T N 3.160 117.521 114.554 -0.322 0.000 2.916 85 T HA 0.656 5.006 4.350 -0.000 0.000 0.298 85 T C -1.198 173.302 174.700 -0.333 0.000 1.031 85 T CA -0.219 61.746 62.100 -0.225 0.000 0.993 85 T CB 0.895 69.662 68.868 -0.167 0.000 1.045 85 T HN 0.130 nan 8.240 nan 0.000 0.454 86 F N 2.173 122.240 119.950 0.194 0.000 2.493 86 F HA 0.555 5.081 4.527 -0.001 0.000 0.329 86 F C 0.373 176.324 175.800 0.251 0.000 1.126 86 F CA -0.956 57.188 58.000 0.240 0.000 0.937 86 F CB 1.757 40.912 39.000 0.259 0.000 1.146 86 F HN 0.217 nan 8.300 nan 0.000 0.442 87 K N 2.694 123.289 120.400 0.326 0.000 2.274 87 K HA 0.551 4.870 4.320 -0.000 0.000 0.262 87 K C -0.274 176.457 176.600 0.219 0.000 0.961 87 K CA -0.387 56.032 56.287 0.219 0.000 0.833 87 K CB 1.265 33.830 32.500 0.108 0.000 1.102 87 K HN 0.816 nan 8.250 nan 0.000 0.436 88 T N -0.366 114.303 114.554 0.191 0.000 2.870 88 T HA 0.192 4.542 4.350 -0.000 0.000 0.277 88 T C 1.075 175.748 174.700 -0.046 0.000 1.000 88 T CA -0.723 61.429 62.100 0.085 0.000 0.982 88 T CB 0.759 69.716 68.868 0.149 0.000 1.249 88 T HN 0.652 nan 8.240 nan 0.000 0.589 89 N N -0.084 118.481 118.700 -0.225 0.000 2.521 89 N HA -0.012 4.728 4.740 -0.000 0.000 0.188 89 N C 0.929 176.371 175.510 -0.112 0.000 1.146 89 N CA 0.378 53.298 53.050 -0.216 0.000 0.893 89 N CB -0.100 38.134 38.487 -0.422 0.000 0.975 89 N HN 0.656 nan 8.380 nan 0.000 0.451 90 K N -0.830 119.529 120.400 -0.069 0.000 2.424 90 K HA 0.174 4.494 4.320 -0.000 0.000 0.198 90 K C 0.218 176.790 176.600 -0.048 0.000 1.190 90 K CA 0.158 56.423 56.287 -0.037 0.000 0.935 90 K CB 0.863 33.360 32.500 -0.005 0.000 1.087 90 K HN 0.093 nan 8.250 nan 0.000 0.524 91 K N 0.009 120.376 120.400 -0.056 0.000 2.658 91 K HA 0.209 4.528 4.320 -0.000 0.000 0.293 91 K C -1.825 174.650 176.600 -0.208 0.000 1.026 91 K CA -0.471 55.708 56.287 -0.180 0.000 0.871 91 K CB 2.034 34.360 32.500 -0.289 0.000 1.524 91 K HN -0.191 nan 8.250 nan 0.000 0.400 92 T N 2.217 116.607 114.554 -0.274 0.000 2.779 92 T HA 0.456 4.805 4.350 -0.000 0.000 0.280 92 T C -1.422 173.107 174.700 -0.286 0.000 0.987 92 T CA -0.264 61.745 62.100 -0.151 0.000 0.966 92 T CB 0.208 69.022 68.868 -0.089 0.000 0.933 92 T HN 0.331 nan 8.240 nan 0.000 0.442 93 Y N 1.901 122.258 120.300 0.095 0.000 2.342 93 Y HA 0.625 5.174 4.550 -0.001 0.000 0.338 93 Y C 0.961 176.821 175.900 -0.067 0.000 0.965 93 Y CA -0.191 57.989 58.100 0.134 0.000 1.159 93 Y CB 1.407 40.068 38.460 0.334 0.000 1.157 93 Y HN 1.085 nan 8.280 nan 0.000 0.486 94 G N 3.474 112.026 108.800 -0.413 0.000 2.353 94 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.615 94 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.615 94 G C -3.091 171.522 174.900 -0.479 0.000 1.280 94 G CA -1.464 43.069 45.100 -0.944 0.000 1.000 94 G HN 0.458 nan 8.290 nan 0.000 0.516 95 P HA 0.477 nan 4.420 nan 0.000 0.271 95 P C -1.436 175.513 177.300 -0.586 0.000 1.216 95 P CA 0.170 63.025 63.100 -0.408 0.000 0.776 95 P CB 0.413 31.999 31.700 -0.191 0.000 0.881 96 Y N 0.881 121.061 120.300 -0.200 0.000 2.364 96 Y HA 0.557 5.107 4.550 -0.001 0.000 0.340 96 Y C 1.307 177.026 175.900 -0.302 0.000 0.975 96 Y CA 0.541 58.345 58.100 -0.493 0.000 1.089 96 Y CB 1.738 39.917 38.460 -0.468 0.000 1.192 96 Y HN 0.929 nan 8.280 nan 0.000 0.454 97 G N 0.630 109.353 108.800 -0.128 0.000 2.445 97 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.212 97 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.212 97 G C -1.798 173.144 174.900 0.070 0.000 1.217 97 G CA -0.691 44.500 45.100 0.151 0.000 1.002 97 G HN 0.603 nan 8.290 nan 0.000 0.574 98 V N 1.390 121.327 119.914 0.039 0.000 2.357 98 V HA 0.545 4.664 4.120 -0.000 0.000 0.284 98 V C 1.017 177.032 176.094 -0.132 0.000 1.018 98 V CA 0.339 62.615 62.300 -0.039 0.000 0.841 98 V CB 1.138 32.936 31.823 -0.041 0.000 0.991 98 V HN 1.455 nan 8.190 nan 0.000 0.437 99 T N 0.572 114.974 114.554 -0.254 0.000 4.313 99 T HA 0.291 4.641 4.350 -0.000 0.000 0.272 99 T C 0.193 174.349 174.700 -0.907 0.000 1.298 99 T CA -0.111 61.601 62.100 -0.648 0.000 1.124 99 T CB -0.087 68.487 68.868 -0.490 0.000 1.352 99 T HN 0.548 nan 8.240 nan 0.000 1.013 100 S N 0.653 115.985 115.700 -0.614 0.000 2.547 100 S HA 0.820 5.290 4.470 -0.000 0.000 0.281 100 S C 0.236 174.790 174.600 -0.076 0.000 1.118 100 S CA 0.422 58.414 58.200 -0.346 0.000 0.947 100 S CB 1.172 64.270 63.200 -0.170 0.000 1.053 100 S HN 1.393 nan 8.310 nan 0.000 0.482 101 G N 2.341 111.182 108.800 0.068 0.000 2.301 101 G HA2 0.011 3.970 3.960 -0.000 0.000 0.194 101 G HA3 0.011 3.970 3.960 -0.000 0.000 0.194 101 G C -0.860 174.220 174.900 0.300 0.000 1.266 101 G CA -0.185 45.029 45.100 0.191 0.000 1.210 101 G HN 0.979 nan 8.290 nan 0.000 0.524 102 T N 4.404 119.118 114.554 0.266 0.000 2.749 102 T HA 0.649 4.999 4.350 -0.000 0.000 0.287 102 T C -2.203 172.562 174.700 0.108 0.000 0.970 102 T CA -0.522 61.686 62.100 0.181 0.000 0.980 102 T CB 2.041 70.986 68.868 0.128 0.000 0.924 102 T HN 0.569 nan 8.240 nan 0.000 0.456 103 P HA 0.479 nan 4.420 nan 0.000 0.276 103 P C -1.049 176.166 177.300 -0.141 0.000 1.244 103 P CA -0.506 62.288 63.100 -0.510 0.000 0.801 103 P CB 0.628 31.978 31.700 -0.584 0.000 1.006 104 F N -1.127 118.665 119.950 -0.263 0.000 2.654 104 F HA 0.665 5.191 4.527 -0.001 0.000 0.308 104 F C -1.519 174.211 175.800 -0.118 0.000 1.108 104 F CA -1.091 56.829 58.000 -0.134 0.000 0.957 104 F CB 1.395 40.350 39.000 -0.075 0.000 1.309 104 F HN 0.513 nan 8.300 nan 0.000 0.446 105 N N 1.477 120.213 118.700 0.060 0.000 2.446 105 N HA 0.608 5.348 4.740 -0.000 0.000 0.272 105 N C -2.570 172.999 175.510 0.099 0.000 1.127 105 N CA -1.086 51.957 53.050 -0.013 0.000 0.896 105 N CB 2.569 40.994 38.487 -0.104 0.000 1.658 105 N HN 0.960 nan 8.380 nan 0.000 0.483 106 L N 1.454 122.746 121.223 0.115 0.000 2.401 106 L HA 0.671 5.011 4.340 -0.000 0.000 0.263 106 L C -2.944 173.985 176.870 0.098 0.000 1.004 106 L CA -1.498 53.407 54.840 0.109 0.000 0.881 106 L CB 1.277 43.418 42.059 0.137 0.000 1.219 106 L HN 0.546 nan 8.230 nan 0.000 0.441 107 P HA 0.498 nan 4.420 nan 0.000 0.286 107 P C -1.030 176.319 177.300 0.081 0.000 1.261 107 P CA -0.237 62.908 63.100 0.075 0.000 0.821 107 P CB 1.463 33.192 31.700 0.050 0.000 1.013 108 I N 1.785 122.416 120.570 0.101 0.000 2.418 108 I HA 0.260 4.430 4.170 -0.000 0.000 0.287 108 I C 1.158 177.334 176.117 0.098 0.000 1.008 108 I CA -0.345 61.014 61.300 0.099 0.000 1.104 108 I CB 2.212 40.289 38.000 0.128 0.000 1.264 108 I HN 0.333 nan 8.210 nan 0.000 0.438 109 E N 3.106 123.349 120.200 0.072 0.000 2.140 109 E HA 0.014 4.364 4.350 -0.000 0.000 0.191 109 E C 0.077 176.717 176.600 0.065 0.000 0.973 109 E CA 0.658 57.097 56.400 0.066 0.000 0.829 109 E CB 0.332 30.059 29.700 0.045 0.000 0.781 109 E HN 0.492 nan 8.360 nan 0.000 0.466 110 N N -0.788 117.943 118.700 0.052 0.000 2.425 110 N HA 0.405 5.144 4.740 -0.000 0.000 0.289 110 N C -0.920 174.606 175.510 0.027 0.000 1.074 110 N CA 0.481 53.551 53.050 0.034 0.000 0.905 110 N CB 1.977 40.476 38.487 0.021 0.000 1.586 110 N HN 0.174 nan 8.380 nan 0.000 0.490 111 G N 0.770 109.575 108.800 0.008 0.000 2.350 111 G HA2 0.147 4.107 3.960 -0.000 0.000 0.529 111 G HA3 0.147 4.107 3.960 -0.000 0.000 0.529 111 G C -2.124 172.786 174.900 0.017 0.000 1.297 111 G CA -0.804 44.301 45.100 0.009 0.000 0.995 111 G HN 0.549 nan 8.290 nan 0.000 0.546 112 L N -0.478 120.768 121.223 0.038 0.000 2.409 112 L HA 0.625 4.965 4.340 -0.000 0.000 0.262 112 L C 0.043 176.980 176.870 0.111 0.000 0.992 112 L CA -1.023 53.864 54.840 0.078 0.000 0.817 112 L CB 2.375 44.468 42.059 0.056 0.000 1.350 112 L HN 0.571 nan 8.230 nan 0.000 0.411 113 I N 2.352 123.013 120.570 0.152 0.000 2.416 113 I HA 0.108 4.278 4.170 -0.000 0.000 0.288 113 I C 0.768 176.974 176.117 0.149 0.000 1.051 113 I CA -0.150 61.222 61.300 0.120 0.000 1.375 113 I CB 1.304 39.385 38.000 0.134 0.000 1.407 113 I HN 0.448 nan 8.210 nan 0.000 0.516 114 V N 2.332 122.326 119.914 0.132 0.000 3.252 114 V HA 0.691 4.810 4.120 -0.000 0.000 0.320 114 V C 0.313 176.509 176.094 0.170 0.000 1.459 114 V CA -0.006 62.400 62.300 0.177 0.000 1.095 114 V CB -0.014 31.875 31.823 0.109 0.000 0.997 114 V HN 0.852 nan 8.190 nan 0.000 0.469 115 G N -0.295 108.597 108.800 0.154 0.000 2.387 115 G HA2 0.590 4.549 3.960 -0.000 0.000 0.294 115 G HA3 0.590 4.549 3.960 -0.000 0.000 0.294 115 G C -1.962 173.070 174.900 0.221 0.000 1.509 115 G CA -0.581 44.633 45.100 0.191 0.000 0.806 115 G HN 0.081 nan 8.290 nan 0.000 0.546 116 F N 0.327 120.672 119.950 0.659 0.000 2.588 116 F HA 0.760 5.288 4.527 0.001 0.000 0.310 116 F C 0.310 176.444 175.800 0.557 0.000 1.082 116 F CA -0.674 57.737 58.000 0.685 0.000 0.929 116 F CB 3.062 42.585 39.000 0.871 0.000 1.254 116 F HN 0.688 nan 8.300 nan 0.000 0.455 117 K N 0.939 121.589 120.400 0.416 0.000 2.536 117 K HA 0.982 5.301 4.320 -0.000 0.000 0.269 117 K C -0.818 175.427 176.600 -0.592 0.000 0.965 117 K CA -1.041 55.129 56.287 -0.194 0.000 0.860 117 K CB 2.745 35.261 32.500 0.025 0.000 1.423 117 K HN 0.862 nan 8.250 nan 0.000 0.438 118 G N -0.075 107.983 108.800 -1.237 0.000 2.399 118 G HA2 0.350 4.310 3.960 -0.000 0.000 0.256 118 G HA3 0.350 4.310 3.960 -0.000 0.000 0.256 118 G C -1.684 172.687 174.900 -0.881 0.000 1.236 118 G CA -0.142 44.468 45.100 -0.817 0.000 0.914 118 G HN 0.753 nan 8.290 nan 0.000 0.482 119 S N -0.966 114.297 115.700 -0.727 0.000 2.543 119 S HA 0.737 5.207 4.470 -0.000 0.000 0.271 119 S C -1.555 172.901 174.600 -0.240 0.000 1.148 119 S CA -0.626 57.302 58.200 -0.453 0.000 0.914 119 S CB 1.138 63.874 63.200 -0.773 0.000 1.096 119 S HN 0.792 nan 8.310 nan 0.000 0.471 120 I N 3.878 124.372 120.570 -0.127 0.000 2.499 120 I HA 0.543 4.713 4.170 -0.000 0.000 0.288 120 I C 0.803 176.583 176.117 -0.561 0.000 1.048 120 I CA -0.656 60.503 61.300 -0.234 0.000 1.062 120 I CB 2.030 39.942 38.000 -0.146 0.000 1.238 120 I HN 0.806 nan 8.210 nan 0.000 0.426 121 G N 3.491 111.852 108.800 -0.731 0.000 3.110 121 G HA2 0.102 4.062 3.960 -0.000 0.000 0.207 121 G HA3 0.102 4.062 3.960 -0.000 0.000 0.207 121 G C 0.394 174.609 174.900 -1.142 0.000 1.841 121 G CA 0.331 44.588 45.100 -1.405 0.000 0.751 121 G HN 0.414 nan 8.290 nan 0.000 0.771 122 Y N -0.470 119.294 120.300 -0.894 0.000 2.242 122 Y HA 0.178 4.728 4.550 -0.000 0.000 0.291 122 Y C 0.962 176.279 175.900 -0.972 0.000 1.137 122 Y CA -0.302 57.201 58.100 -0.995 0.000 1.181 122 Y CB -0.065 37.392 38.460 -1.672 0.000 0.989 122 Y HN 0.175 nan 8.280 nan 0.000 0.527 123 W N -1.631 119.668 121.300 -0.003 0.000 3.017 123 W HA 0.392 5.052 4.660 -0.001 0.000 0.341 123 W C -0.926 175.520 176.519 -0.122 0.000 1.180 123 W CA -1.939 55.396 57.345 -0.016 0.000 1.097 123 W CB 0.711 30.236 29.460 0.109 0.000 1.468 123 W HN -0.439 nan 8.180 nan 0.000 0.584 124 L N 2.934 124.247 121.223 0.149 0.000 2.530 124 L HA 0.042 4.382 4.340 -0.000 0.000 0.273 124 L C 1.026 177.930 176.870 0.055 0.000 1.141 124 L CA 0.996 55.849 54.840 0.021 0.000 0.905 124 L CB -0.174 41.870 42.059 -0.025 0.000 1.202 124 L HN 0.248 nan 8.230 nan 0.000 0.473 125 D N 4.523 124.888 120.400 -0.058 0.000 2.137 125 D HA -0.044 4.596 4.640 -0.000 0.000 0.202 125 D C -0.348 176.029 176.300 0.129 0.000 0.970 125 D CA 1.709 55.713 54.000 0.007 0.000 0.837 125 D CB 0.097 40.838 40.800 -0.099 0.000 0.981 125 D HN 0.625 nan 8.370 nan 0.000 0.475 126 Y N -1.394 118.956 120.300 0.082 0.000 2.774 126 Y HA 0.456 5.006 4.550 -0.001 0.000 0.346 126 Y C -1.626 174.374 175.900 0.166 0.000 1.222 126 Y CA -2.155 55.996 58.100 0.086 0.000 1.088 126 Y CB 0.408 38.851 38.460 -0.027 0.000 1.354 126 Y HN -0.137 nan 8.280 nan 0.000 0.455 127 F N -1.050 118.959 119.950 0.097 0.000 2.693 127 F HA 0.911 5.438 4.527 -0.000 0.000 0.309 127 F C -1.591 174.233 175.800 0.040 0.000 1.129 127 F CA -1.263 56.748 58.000 0.019 0.000 0.948 127 F CB 1.555 40.544 39.000 -0.019 0.000 1.315 127 F HN 0.604 nan 8.300 nan 0.000 0.447 128 S N 1.923 117.568 115.700 -0.091 0.000 2.632 128 S HA 0.849 5.319 4.470 -0.000 0.000 0.289 128 S C -1.079 173.508 174.600 -0.021 0.000 1.115 128 S CA -0.943 57.119 58.200 -0.230 0.000 0.889 128 S CB 2.008 65.089 63.200 -0.198 0.000 1.116 128 S HN 0.688 nan 8.310 nan 0.000 0.486 129 M N 1.736 121.270 119.600 -0.110 0.000 2.464 129 M HA 0.462 4.942 4.480 -0.000 0.000 0.308 129 M C -1.793 174.461 176.300 -0.076 0.000 1.127 129 M CA -0.523 54.739 55.300 -0.063 0.000 0.913 129 M CB 1.678 34.237 32.600 -0.069 0.000 1.689 129 M HN 0.587 nan 8.290 nan 0.000 0.445 130 Y N 2.807 123.043 120.300 -0.106 0.000 2.316 130 Y HA 0.556 5.105 4.550 -0.001 0.000 0.331 130 Y C -0.292 175.579 175.900 -0.049 0.000 1.083 130 Y CA -0.174 57.889 58.100 -0.061 0.000 1.206 130 Y CB 0.716 39.151 38.460 -0.040 0.000 1.195 130 Y HN 0.463 nan 8.280 nan 0.000 0.497 131 L N 2.601 123.881 121.223 0.095 0.000 2.362 131 L HA 0.739 5.079 4.340 -0.000 0.000 0.271 131 L C -0.193 176.714 176.870 0.062 0.000 1.002 131 L CA -0.660 54.220 54.840 0.066 0.000 0.818 131 L CB 2.132 44.209 42.059 0.030 0.000 1.298 131 L HN 0.615 nan 8.230 nan 0.000 0.420 132 S N 1.291 117.024 115.700 0.054 0.000 2.615 132 S HA 0.670 5.140 4.470 -0.000 0.000 0.269 132 S C -1.004 173.610 174.600 0.023 0.000 1.161 132 S CA -0.587 57.635 58.200 0.036 0.000 0.817 132 S CB 1.356 64.579 63.200 0.039 0.000 1.131 132 S HN 0.465 nan 8.310 nan 0.000 0.467 133 L N 0.000 121.230 121.223 0.011 0.000 2.949 133 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 133 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 133 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502