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 1ws4_1_G DATA FIRST_RESID 1 DATA SEQUENCE GKAFDDGAFT GIREINLSYN KETAIGDFQV VYDLNGSPYV GQNHVSFITG 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 0.000 174.971 174.900 0.119 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 2 K N 0.471 120.957 120.400 0.143 0.000 2.262 2 K HA 0.654 4.974 4.320 0.000 0.000 0.282 2 K C 0.449 177.131 176.600 0.137 0.000 1.066 2 K CA -0.212 56.195 56.287 0.199 0.000 0.901 2 K CB 0.946 33.629 32.500 0.306 0.000 1.089 2 K HN 0.798 nan 8.250 nan 0.000 0.476 3 A N 4.090 126.976 122.820 0.109 0.000 2.386 3 A HA 0.463 4.783 4.320 0.000 0.000 0.248 3 A C -0.524 177.143 177.584 0.139 0.000 1.082 3 A CA -0.311 51.755 52.037 0.048 0.000 0.789 3 A CB -0.094 18.938 19.000 0.054 0.000 1.025 3 A HN 0.744 nan 8.150 nan 0.000 0.490 4 F N -0.811 119.113 119.950 -0.044 0.000 2.645 4 F HA 0.764 5.291 4.527 0.000 0.000 0.310 4 F C -1.211 174.603 175.800 0.023 0.000 1.102 4 F CA -1.243 56.716 58.000 -0.068 0.000 0.952 4 F CB 1.944 40.670 39.000 -0.456 0.000 1.326 4 F HN 0.404 nan 8.300 nan 0.000 0.456 5 D N 1.513 122.076 120.400 0.270 0.000 2.365 5 D HA 0.211 4.851 4.640 0.000 0.000 0.235 5 D C -0.508 176.025 176.300 0.387 0.000 1.368 5 D CA -0.252 53.904 54.000 0.260 0.000 1.001 5 D CB 1.179 42.084 40.800 0.176 0.000 1.364 5 D HN 0.588 nan 8.370 nan 0.000 0.577 6 D N 2.112 122.829 120.400 0.527 0.000 2.224 6 D HA 0.204 4.844 4.640 0.000 0.000 0.205 6 D C 1.379 177.786 176.300 0.178 0.000 0.965 6 D CA 1.559 55.844 54.000 0.476 0.000 0.852 6 D CB 0.066 41.263 40.800 0.661 0.000 0.947 6 D HN 0.758 nan 8.370 nan 0.000 0.494 7 G N 0.060 108.812 108.800 -0.081 0.000 2.627 7 G HA2 0.128 4.088 3.960 0.000 0.000 0.214 7 G HA3 0.128 4.088 3.960 0.000 0.000 0.214 7 G C -0.608 173.654 174.900 -1.063 0.000 1.331 7 G CA -0.331 44.416 45.100 -0.590 0.000 0.891 7 G HN 0.522 nan 8.290 nan 0.000 0.539 8 A N -0.762 121.410 122.820 -1.081 0.000 2.324 8 A HA 0.962 5.282 4.320 0.000 0.000 0.330 8 A C -0.518 176.522 177.584 -0.907 0.000 1.165 8 A CA -0.203 51.350 52.037 -0.808 0.000 0.813 8 A CB 0.917 19.619 19.000 -0.497 0.000 1.197 8 A HN 1.270 nan 8.150 nan 0.000 0.484 9 F N -0.494 119.247 119.950 -0.349 0.000 2.900 9 F HA 0.481 5.008 4.527 0.000 0.000 0.375 9 F C 1.610 177.358 175.800 -0.087 0.000 1.258 9 F CA -0.206 57.643 58.000 -0.252 0.000 1.094 9 F CB 0.917 39.735 39.000 -0.303 0.000 1.505 9 F HN 0.448 nan 8.300 nan 0.000 0.510 10 T N -0.506 114.174 114.554 0.209 0.000 3.054 10 T HA 0.471 4.821 4.350 0.000 0.000 0.259 10 T C 0.376 175.206 174.700 0.215 0.000 1.092 10 T CA 0.825 63.022 62.100 0.161 0.000 1.121 10 T CB 0.031 68.991 68.868 0.153 0.000 0.912 10 T HN 0.838 nan 8.240 nan 0.000 0.489 11 G N 0.496 109.436 108.800 0.232 0.000 2.321 11 G HA2 0.457 4.417 3.960 0.000 0.000 0.296 11 G HA3 0.457 4.417 3.960 0.000 0.000 0.296 11 G C -2.270 172.724 174.900 0.157 0.000 1.287 11 G CA -0.916 44.336 45.100 0.252 0.000 0.846 11 G HN 0.051 nan 8.290 nan 0.000 0.508 12 I N 0.310 120.952 120.570 0.120 0.000 2.465 12 I HA 0.542 4.712 4.170 0.000 0.000 0.291 12 I C 0.838 176.873 176.117 -0.137 0.000 1.014 12 I CA -0.662 60.623 61.300 -0.024 0.000 1.093 12 I CB 1.765 39.808 38.000 0.072 0.000 1.267 12 I HN 0.762 nan 8.210 nan 0.000 0.431 13 R N 2.352 122.681 120.500 -0.285 0.000 2.191 13 R HA 0.263 4.603 4.340 0.000 0.000 0.196 13 R C 0.160 176.341 176.300 -0.198 0.000 0.991 13 R CA 0.200 56.156 56.100 -0.240 0.000 1.075 13 R CB 1.145 31.251 30.300 -0.323 0.000 1.040 13 R HN 0.686 nan 8.270 nan 0.000 0.526 14 E N 0.467 120.492 120.200 -0.292 0.000 2.363 14 E HA 0.333 4.684 4.350 0.000 0.000 0.281 14 E C -1.580 174.755 176.600 -0.441 0.000 0.953 14 E CA -0.483 55.724 56.400 -0.323 0.000 0.778 14 E CB 1.831 31.369 29.700 -0.271 0.000 1.220 14 E HN -0.042 nan 8.360 nan 0.000 0.431 15 I N 3.152 123.431 120.570 -0.486 0.000 2.436 15 I HA 0.384 4.554 4.170 0.000 0.000 0.289 15 I C -0.769 175.030 176.117 -0.530 0.000 1.010 15 I CA -0.957 59.971 61.300 -0.619 0.000 1.098 15 I CB 1.834 39.383 38.000 -0.752 0.000 1.266 15 I HN 0.335 nan 8.210 nan 0.000 0.434 16 N N 7.616 125.982 118.700 -0.558 0.000 2.479 16 N HA 0.585 5.325 4.740 0.000 0.000 0.261 16 N C -1.172 174.099 175.510 -0.400 0.000 0.979 16 N CA -0.444 52.359 53.050 -0.411 0.000 0.930 16 N CB 2.360 40.638 38.487 -0.348 0.000 1.172 16 N HN 0.389 nan 8.380 nan 0.000 0.499 17 L N -0.505 120.557 121.223 -0.268 0.000 2.303 17 L HA 0.866 5.206 4.340 0.000 0.000 0.256 17 L C 0.050 176.872 176.870 -0.080 0.000 1.034 17 L CA -0.930 53.834 54.840 -0.126 0.000 0.832 17 L CB 1.589 43.673 42.059 0.042 0.000 1.403 17 L HN 0.376 nan 8.230 nan 0.000 0.419 18 S N -0.532 115.145 115.700 -0.038 0.000 2.569 18 S HA 0.917 5.387 4.470 0.000 0.000 0.280 18 S C -1.132 173.535 174.600 0.111 0.000 1.111 18 S CA -0.433 57.769 58.200 0.003 0.000 0.887 18 S CB 1.619 64.775 63.200 -0.074 0.000 1.095 18 S HN 1.354 nan 8.310 nan 0.000 0.476 19 Y N -0.426 119.963 120.300 0.148 0.000 2.689 19 Y HA 0.748 5.298 4.550 0.000 0.000 0.333 19 Y C -1.421 174.752 175.900 0.455 0.000 1.190 19 Y CA -1.133 57.139 58.100 0.287 0.000 1.063 19 Y CB 1.049 39.632 38.460 0.204 0.000 1.294 19 Y HN 0.762 nan 8.280 nan 0.000 0.466 20 N N 1.095 120.070 118.700 0.458 0.000 2.371 20 N HA 0.238 4.978 4.740 0.000 0.000 0.291 20 N C -0.549 175.130 175.510 0.283 0.000 1.053 20 N CA -0.591 52.584 53.050 0.208 0.000 0.870 20 N CB 2.206 40.793 38.487 0.166 0.000 1.503 20 N HN 0.890 nan 8.380 nan 0.000 0.485 21 K N 1.339 121.873 120.400 0.224 0.000 2.520 21 K HA -0.077 4.243 4.320 0.000 0.000 0.197 21 K C 0.337 177.003 176.600 0.111 0.000 1.043 21 K CA 1.115 57.533 56.287 0.217 0.000 0.944 21 K CB 0.395 32.997 32.500 0.170 0.000 0.770 21 K HN 0.616 nan 8.250 nan 0.000 0.480 22 E N -0.822 119.426 120.200 0.081 0.000 2.539 22 E HA -0.011 4.339 4.350 0.000 0.000 0.215 22 E C 1.060 177.659 176.600 -0.002 0.000 0.965 22 E CA 0.535 56.955 56.400 0.033 0.000 1.019 22 E CB 0.925 30.640 29.700 0.026 0.000 1.059 22 E HN 0.335 nan 8.360 nan 0.000 0.496 23 T N -1.759 112.800 114.554 0.008 0.000 2.964 23 T HA 0.700 5.050 4.350 0.000 0.000 0.161 23 T C 0.561 175.149 174.700 -0.186 0.000 0.859 23 T CA 0.241 62.248 62.100 -0.155 0.000 1.015 23 T CB 0.538 69.317 68.868 -0.148 0.000 2.138 23 T HN 0.056 nan 8.240 nan 0.000 0.367 24 A N -0.115 122.643 122.820 -0.102 0.000 2.594 24 A HA 0.696 5.016 4.320 0.000 0.000 0.307 24 A C -1.712 176.045 177.584 0.288 0.000 1.203 24 A CA -0.847 51.199 52.037 0.016 0.000 0.644 24 A CB -0.131 18.759 19.000 -0.184 0.000 1.349 24 A HN 0.468 nan 8.150 nan 0.000 0.510 25 I N 1.257 121.959 120.570 0.219 0.000 2.588 25 I HA 0.426 4.597 4.170 0.000 0.000 0.283 25 I C 1.298 177.437 176.117 0.038 0.000 1.119 25 I CA 1.455 62.851 61.300 0.160 0.000 1.419 25 I CB 1.053 39.099 38.000 0.076 0.000 1.394 25 I HN 0.811 nan 8.210 nan 0.000 0.562 26 G N 4.549 113.127 108.800 -0.370 0.000 2.601 26 G HA2 0.117 4.077 3.960 0.000 0.000 0.214 26 G HA3 0.117 4.077 3.960 0.000 0.000 0.214 26 G C -0.078 174.520 174.900 -0.503 0.000 2.067 26 G CA -0.187 44.340 45.100 -0.955 0.000 0.774 26 G HN 0.530 nan 8.290 nan 0.000 0.729 27 D N -0.067 120.053 120.400 -0.467 0.000 2.344 27 D HA 0.447 5.087 4.640 0.000 0.000 0.244 27 D C -1.420 174.847 176.300 -0.056 0.000 1.134 27 D CA 0.405 54.275 54.000 -0.216 0.000 0.930 27 D CB 2.107 42.791 40.800 -0.193 0.000 1.175 27 D HN 0.020 nan 8.370 nan 0.000 0.437 28 F N 0.847 120.650 119.950 -0.245 0.000 2.630 28 F HA 0.188 4.715 4.527 0.000 0.000 0.325 28 F C -1.182 174.450 175.800 -0.279 0.000 1.184 28 F CA -0.484 57.364 58.000 -0.254 0.000 1.011 28 F CB 1.551 40.408 39.000 -0.238 0.000 1.268 28 F HN 0.163 nan 8.300 nan 0.000 0.480 29 Q N 5.246 124.560 119.800 -0.809 0.000 2.340 29 Q HA 0.752 5.092 4.340 0.000 0.000 0.276 29 Q C -2.244 173.262 176.000 -0.824 0.000 1.048 29 Q CA -0.778 54.618 55.803 -0.678 0.000 0.832 29 Q CB 2.861 31.311 28.738 -0.478 0.000 1.373 29 Q HN 0.544 nan 8.270 nan 0.000 0.409 30 V N 2.694 122.204 119.914 -0.673 0.000 2.656 30 V HA 0.481 4.601 4.120 0.000 0.000 0.307 30 V C -0.585 175.096 176.094 -0.689 0.000 1.051 30 V CA -0.792 61.037 62.300 -0.786 0.000 0.893 30 V CB 2.010 33.246 31.823 -0.979 0.000 0.999 30 V HN 0.628 nan 8.190 nan 0.000 0.426 31 V N 5.138 124.681 119.914 -0.617 0.000 2.333 31 V HA 0.419 4.539 4.120 0.000 0.000 0.274 31 V C -0.570 175.227 176.094 -0.495 0.000 1.028 31 V CA -0.479 61.559 62.300 -0.436 0.000 0.851 31 V CB 0.437 32.067 31.823 -0.321 0.000 1.000 31 V HN 0.721 nan 8.190 nan 0.000 0.456 32 Y N 2.135 122.238 120.300 -0.327 0.000 2.418 32 Y HA 0.481 5.031 4.550 0.000 0.000 0.327 32 Y C 0.468 176.182 175.900 -0.310 0.000 1.309 32 Y CA -0.716 57.163 58.100 -0.368 0.000 1.423 32 Y CB 0.763 38.769 38.460 -0.758 0.000 1.423 32 Y HN 0.606 nan 8.280 nan 0.000 0.532 33 D N 0.436 120.774 120.400 -0.103 0.000 2.278 33 D HA 0.390 5.030 4.640 0.000 0.000 0.245 33 D C -1.807 174.530 176.300 0.061 0.000 1.052 33 D CA -0.483 53.401 54.000 -0.192 0.000 0.834 33 D CB 1.165 41.625 40.800 -0.566 0.000 1.194 33 D HN 0.338 nan 8.370 nan 0.000 0.481 34 L N 4.007 125.293 121.223 0.106 0.000 2.366 34 L HA 0.465 4.805 4.340 0.000 0.000 0.266 34 L C -0.655 176.279 176.870 0.105 0.000 1.010 34 L CA -0.238 54.694 54.840 0.153 0.000 0.879 34 L CB -0.150 42.020 42.059 0.185 0.000 1.228 34 L HN 0.695 nan 8.230 nan 0.000 0.439 35 N N 3.909 122.668 118.700 0.099 0.000 2.727 35 N HA -0.197 4.543 4.740 0.000 0.000 0.249 35 N C 0.945 176.517 175.510 0.104 0.000 1.048 35 N CA 0.851 53.955 53.050 0.090 0.000 0.714 35 N CB -1.047 37.474 38.487 0.058 0.000 0.959 35 N HN 1.173 nan 8.380 nan 0.000 0.544 36 G N -1.649 107.235 108.800 0.139 0.000 2.195 36 G HA2 -0.291 3.669 3.960 0.000 0.000 0.246 36 G HA3 -0.291 3.669 3.960 0.000 0.000 0.246 36 G C -0.004 174.961 174.900 0.108 0.000 0.984 36 G CA 0.305 45.499 45.100 0.156 0.000 0.633 36 G HN 0.816 nan 8.290 nan 0.000 0.525 37 S N 1.255 117.003 115.700 0.080 0.000 2.472 37 S HA 0.728 5.198 4.470 0.000 0.000 0.303 37 S C -2.716 171.908 174.600 0.041 0.000 1.099 37 S CA -1.346 56.891 58.200 0.062 0.000 1.077 37 S CB 2.003 65.250 63.200 0.078 0.000 1.031 37 S HN 0.051 nan 8.310 nan 0.000 0.487 38 P HA 0.151 nan 4.420 nan 0.000 0.268 38 P C -1.650 175.664 177.300 0.024 0.000 1.204 38 P CA 0.148 63.222 63.100 -0.043 0.000 0.768 38 P CB 0.056 31.711 31.700 -0.074 0.000 0.842 39 Y N 3.290 123.523 120.300 -0.112 0.000 2.327 39 Y HA 0.353 4.903 4.550 0.000 0.000 0.325 39 Y C -0.883 174.938 175.900 -0.132 0.000 0.999 39 Y CA -0.966 57.082 58.100 -0.086 0.000 1.195 39 Y CB 1.160 39.593 38.460 -0.046 0.000 1.132 39 Y HN 0.015 nan 8.280 nan 0.000 0.455 40 V N 6.770 126.410 119.914 -0.456 0.000 2.415 40 V HA 0.311 4.431 4.120 0.000 0.000 0.267 40 V C 0.980 176.906 176.094 -0.281 0.000 1.042 40 V CA 0.255 62.355 62.300 -0.335 0.000 1.000 40 V CB 0.253 31.890 31.823 -0.309 0.000 1.015 40 V HN 0.962 nan 8.190 nan 0.000 0.478 41 G N 3.729 112.478 108.800 -0.085 0.000 2.569 41 G HA2 0.301 4.261 3.960 0.000 0.000 0.249 41 G HA3 0.301 4.261 3.960 0.000 0.000 0.249 41 G C -0.132 174.696 174.900 -0.120 0.000 1.216 41 G CA -0.360 44.784 45.100 0.073 0.000 0.845 41 G HN 0.751 nan 8.290 nan 0.000 0.568 42 Q N -0.068 119.673 119.800 -0.098 0.000 2.361 42 Q HA -0.037 4.303 4.340 0.000 0.000 0.276 42 Q C -0.067 175.554 176.000 -0.632 0.000 1.022 42 Q CA -0.327 55.314 55.803 -0.270 0.000 0.898 42 Q CB 0.356 29.015 28.738 -0.131 0.000 1.246 42 Q HN 0.510 nan 8.270 nan 0.000 0.410 43 N N 2.520 120.939 118.700 -0.467 0.000 2.411 43 N HA 0.031 4.771 4.740 0.000 0.000 0.259 43 N C -1.440 173.783 175.510 -0.478 0.000 1.103 43 N CA -0.078 52.690 53.050 -0.470 0.000 0.954 43 N CB 0.465 38.787 38.487 -0.275 0.000 1.085 43 N HN 0.460 nan 8.380 nan 0.000 0.485 44 H N 3.127 122.052 119.070 -0.241 0.000 2.820 44 H HA 0.208 4.764 4.556 0.000 0.000 0.278 44 H C 0.048 175.267 175.328 -0.183 0.000 1.142 44 H CA -0.553 55.339 56.048 -0.260 0.000 1.346 44 H CB -0.115 29.286 29.762 -0.600 0.000 1.438 44 H HN 0.313 nan 8.280 nan 0.000 0.473 45 V N 1.013 120.910 119.914 -0.028 0.000 2.617 45 V HA 0.415 4.535 4.120 0.000 0.000 0.298 45 V C 0.878 176.948 176.094 -0.041 0.000 1.048 45 V CA -0.961 61.312 62.300 -0.045 0.000 0.964 45 V CB 1.842 33.654 31.823 -0.018 0.000 1.004 45 V HN 0.623 nan 8.190 nan 0.000 0.466 46 S N 2.419 118.054 115.700 -0.109 0.000 2.593 46 S HA 0.326 4.796 4.470 0.000 0.000 0.269 46 S C 0.620 175.237 174.600 0.029 0.000 1.334 46 S CA -0.284 57.816 58.200 -0.166 0.000 1.015 46 S CB 0.256 63.351 63.200 -0.175 0.000 0.912 46 S HN 0.595 nan 8.310 nan 0.000 0.541 47 F N 1.962 121.848 119.950 -0.108 0.000 2.502 47 F HA 0.228 4.755 4.527 0.000 0.000 0.298 47 F C 1.020 176.683 175.800 -0.228 0.000 1.111 47 F CA -0.176 57.748 58.000 -0.126 0.000 1.445 47 F CB -1.026 37.936 39.000 -0.062 0.000 1.081 47 F HN 0.518 nan 8.300 nan 0.000 0.558 48 I N -3.048 117.449 120.570 -0.121 0.000 3.264 48 I HA 0.702 4.872 4.170 0.000 0.000 0.309 48 I C 0.260 176.370 176.117 -0.013 0.000 1.099 48 I CA -0.854 60.324 61.300 -0.203 0.000 0.989 48 I CB 1.875 39.559 38.000 -0.527 0.000 1.250 48 I HN -0.127 nan 8.210 nan 0.000 0.478 49 T N -2.397 112.089 114.554 -0.113 0.000 2.804 49 T HA 0.722 5.072 4.350 0.000 0.000 0.272 49 T C 0.678 175.186 174.700 -0.321 0.000 0.986 49 T CA -0.318 61.736 62.100 -0.076 0.000 0.999 49 T CB 1.001 69.834 68.868 -0.058 0.000 1.307 49 T HN 1.846 nan 8.240 nan 0.000 0.586 50 G N -0.312 108.342 108.800 -0.242 0.000 2.144 50 G HA2 -0.115 3.845 3.960 0.000 0.000 0.218 50 G HA3 -0.115 3.845 3.960 0.000 0.000 0.218 50 G C -0.234 174.434 174.900 -0.386 0.000 0.988 50 G CA -0.340 44.572 45.100 -0.314 0.000 0.659 50 G HN 0.639 nan 8.290 nan 0.000 0.522 51 F N 1.058 120.968 119.950 -0.068 0.000 2.378 51 F HA 0.642 5.169 4.527 0.000 0.000 0.325 51 F C 1.078 176.772 175.800 -0.176 0.000 1.097 51 F CA -0.206 57.731 58.000 -0.106 0.000 1.079 51 F CB 1.357 40.321 39.000 -0.060 0.000 1.240 51 F HN -0.086 nan 8.300 nan 0.000 0.519 52 T N 4.332 118.815 114.554 -0.119 0.000 2.743 52 T HA 0.297 4.647 4.350 0.000 0.000 0.292 52 T C -2.539 172.063 174.700 -0.164 0.000 0.972 52 T CA -1.322 60.631 62.100 -0.244 0.000 0.967 52 T CB 0.928 69.480 68.868 -0.527 0.000 0.926 52 T HN 0.223 nan 8.240 nan 0.000 0.459 53 P HA 0.429 nan 4.420 nan 0.000 0.278 53 P C -1.064 176.218 177.300 -0.030 0.000 1.238 53 P CA -0.421 62.652 63.100 -0.046 0.000 0.794 53 P CB 1.085 32.753 31.700 -0.053 0.000 0.955 54 V N 2.647 122.515 119.914 -0.076 0.000 2.760 54 V HA 0.427 4.548 4.120 0.000 0.000 0.309 54 V C -0.047 175.937 176.094 -0.184 0.000 1.077 54 V CA -0.632 61.591 62.300 -0.128 0.000 0.910 54 V CB 2.278 33.903 31.823 -0.331 0.000 1.008 54 V HN 0.536 nan 8.190 nan 0.000 0.424 55 K N 3.665 123.978 120.400 -0.146 0.000 2.450 55 K HA 0.671 4.991 4.320 0.000 0.000 0.257 55 K C -1.679 174.817 176.600 -0.175 0.000 0.953 55 K CA -0.654 55.528 56.287 -0.175 0.000 0.844 55 K CB 1.337 33.760 32.500 -0.130 0.000 1.103 55 K HN 0.566 nan 8.250 nan 0.000 0.429 56 I N 3.303 123.703 120.570 -0.283 0.000 2.337 56 I HA 0.141 4.311 4.170 0.000 0.000 0.285 56 I C -0.501 175.406 176.117 -0.349 0.000 1.041 56 I CA 0.039 61.111 61.300 -0.381 0.000 1.199 56 I CB 1.570 39.208 38.000 -0.604 0.000 1.370 56 I HN 0.420 nan 8.210 nan 0.000 0.470 57 S N 6.955 122.527 115.700 -0.215 0.000 2.410 57 S HA 0.545 5.015 4.470 0.000 0.000 0.304 57 S C 0.072 174.617 174.600 -0.092 0.000 1.095 57 S CA -0.615 57.500 58.200 -0.142 0.000 1.089 57 S CB 0.275 63.432 63.200 -0.072 0.000 0.968 57 S HN 0.339 nan 8.310 nan 0.000 0.480 58 L N 2.298 123.468 121.223 -0.089 0.000 2.399 58 L HA 0.347 4.687 4.340 0.000 0.000 0.266 58 L C 0.635 177.562 176.870 0.096 0.000 1.114 58 L CA -0.691 54.157 54.840 0.013 0.000 0.804 58 L CB 0.458 42.538 42.059 0.035 0.000 1.146 58 L HN 0.452 nan 8.230 nan 0.000 0.451 59 D N 1.836 122.311 120.400 0.124 0.000 2.713 59 D HA 0.065 4.705 4.640 0.000 0.000 0.229 59 D C -0.307 176.086 176.300 0.155 0.000 1.136 59 D CA -0.325 53.748 54.000 0.122 0.000 1.010 59 D CB -0.375 40.480 40.800 0.092 0.000 1.084 59 D HN 0.181 nan 8.370 nan 0.000 0.495 60 F N 2.595 122.574 119.950 0.049 0.000 2.529 60 F HA 0.239 4.766 4.527 0.000 0.000 0.365 60 F C -1.090 174.745 175.800 0.058 0.000 1.102 60 F CA -1.440 56.598 58.000 0.064 0.000 1.271 60 F CB 0.991 40.017 39.000 0.043 0.000 1.120 60 F HN 0.208 nan 8.300 nan 0.000 0.579 61 P HA 0.028 nan 4.420 nan 0.000 0.267 61 P C 0.892 178.030 177.300 -0.271 0.000 1.289 61 P CA 0.658 63.135 63.100 -1.038 0.000 0.866 61 P CB 0.151 31.098 31.700 -1.255 0.000 1.309 62 S N -0.468 115.177 115.700 -0.093 0.000 2.402 62 S HA -0.100 4.370 4.470 0.000 0.000 0.229 62 S C 0.935 175.637 174.600 0.169 0.000 1.021 62 S CA 0.323 58.551 58.200 0.048 0.000 0.974 62 S CB -0.565 62.652 63.200 0.029 0.000 0.800 62 S HN 0.340 nan 8.310 nan 0.000 0.484 63 E N 0.315 120.609 120.200 0.156 0.000 2.175 63 E HA 0.507 4.857 4.350 0.000 0.000 0.278 63 E C -1.323 175.441 176.600 0.273 0.000 0.969 63 E CA -1.086 55.398 56.400 0.141 0.000 0.796 63 E CB 0.892 30.662 29.700 0.117 0.000 1.104 63 E HN 0.557 nan 8.360 nan 0.000 0.395 64 Y N 1.277 121.655 120.300 0.129 0.000 2.609 64 Y HA 0.459 5.009 4.550 -0.000 0.000 0.336 64 Y C -0.920 175.084 175.900 0.174 0.000 1.129 64 Y CA -1.396 56.798 58.100 0.157 0.000 1.040 64 Y CB 0.399 38.945 38.460 0.144 0.000 1.310 64 Y HN 0.319 nan 8.280 nan 0.000 0.460 65 I N 3.428 124.187 120.570 0.316 0.000 2.618 65 I HA 0.070 4.240 4.170 0.000 0.000 0.284 65 I C 0.700 176.985 176.117 0.280 0.000 1.146 65 I CA 0.530 62.002 61.300 0.287 0.000 1.425 65 I CB 0.811 39.040 38.000 0.381 0.000 1.383 65 I HN 0.836 nan 8.210 nan 0.000 0.562 66 M N 4.189 123.897 119.600 0.181 0.000 2.421 66 M HA 0.232 4.712 4.480 0.000 0.000 0.258 66 M C 0.308 176.704 176.300 0.161 0.000 1.122 66 M CA 0.460 55.857 55.300 0.161 0.000 1.078 66 M CB 0.593 33.230 32.600 0.062 0.000 1.380 66 M HN 0.578 nan 8.290 nan 0.000 0.499 67 E N 0.497 120.804 120.200 0.178 0.000 2.354 67 E HA 0.431 4.781 4.350 0.000 0.000 0.283 67 E C -1.843 174.859 176.600 0.169 0.000 0.938 67 E CA -0.462 56.028 56.400 0.150 0.000 0.777 67 E CB 2.738 32.489 29.700 0.085 0.000 1.222 67 E HN -0.124 nan 8.360 nan 0.000 0.423 68 V N 3.031 123.040 119.914 0.158 0.000 2.540 68 V HA 0.637 4.757 4.120 0.000 0.000 0.302 68 V C -0.400 175.699 176.094 0.009 0.000 1.035 68 V CA -0.382 61.975 62.300 0.096 0.000 0.873 68 V CB 1.501 33.503 31.823 0.298 0.000 0.992 68 V HN 0.753 nan 8.190 nan 0.000 0.428 69 S N 2.663 118.241 115.700 -0.204 0.000 2.651 69 S HA 1.038 5.508 4.470 0.000 0.000 0.279 69 S C -0.315 173.855 174.600 -0.716 0.000 1.148 69 S CA -0.127 57.785 58.200 -0.480 0.000 0.837 69 S CB 2.434 65.437 63.200 -0.328 0.000 1.138 69 S HN 1.530 nan 8.310 nan 0.000 0.478 70 G N -0.388 107.676 108.800 -1.226 0.000 2.341 70 G HA2 0.520 4.480 3.960 0.000 0.000 0.299 70 G HA3 0.520 4.480 3.960 0.000 0.000 0.299 70 G C -2.621 171.920 174.900 -0.598 0.000 1.274 70 G CA -0.644 44.038 45.100 -0.698 0.000 0.853 70 G HN 0.651 nan 8.290 nan 0.000 0.493 71 Y N -0.070 120.196 120.300 -0.057 0.000 2.512 71 Y HA 0.683 5.233 4.550 0.000 0.000 0.348 71 Y C 0.439 176.499 175.900 0.266 0.000 0.990 71 Y CA -0.342 57.826 58.100 0.113 0.000 1.033 71 Y CB 2.748 41.223 38.460 0.025 0.000 1.259 71 Y HN 0.747 nan 8.280 nan 0.000 0.461 72 T N -0.535 114.255 114.554 0.393 0.000 2.856 72 T HA 0.955 5.305 4.350 0.000 0.000 0.283 72 T C -0.145 174.676 174.700 0.203 0.000 1.008 72 T CA -0.609 61.655 62.100 0.274 0.000 0.997 72 T CB 1.871 70.863 68.868 0.207 0.000 0.992 72 T HN 1.021 nan 8.240 nan 0.000 0.454 73 G N 1.085 109.972 108.800 0.144 0.000 2.550 73 G HA2 0.468 4.428 3.960 0.000 0.000 0.293 73 G HA3 0.468 4.428 3.960 0.000 0.000 0.293 73 G C -1.676 173.262 174.900 0.064 0.000 1.402 73 G CA -1.147 44.012 45.100 0.098 0.000 0.784 73 G HN 0.909 nan 8.290 nan 0.000 0.482 74 N N -0.928 117.797 118.700 0.041 0.000 2.472 74 N HA 0.511 5.251 4.740 0.000 0.000 0.277 74 N C -0.740 174.762 175.510 -0.013 0.000 1.081 74 N CA -0.107 52.962 53.050 0.032 0.000 0.973 74 N CB 1.455 39.955 38.487 0.023 0.000 1.105 74 N HN 0.314 nan 8.380 nan 0.000 0.470 75 V N 2.628 122.535 119.914 -0.013 0.000 2.488 75 V HA 0.297 4.417 4.120 0.000 0.000 0.293 75 V C 0.022 176.160 176.094 0.072 0.000 1.027 75 V CA -0.795 61.431 62.300 -0.123 0.000 0.862 75 V CB 1.089 32.598 31.823 -0.523 0.000 1.008 75 V HN 0.928 nan 8.190 nan 0.000 0.428 76 S N 3.503 119.261 115.700 0.097 0.000 3.641 76 S HA -0.199 4.271 4.470 0.000 0.000 0.346 76 S C 1.423 176.082 174.600 0.099 0.000 1.074 76 S CA 1.566 59.883 58.200 0.195 0.000 1.026 76 S CB -1.240 62.216 63.200 0.428 0.000 0.908 76 S HN 2.363 nan 8.310 nan 0.000 0.479 77 G N -1.304 107.488 108.800 -0.013 0.000 2.159 77 G HA2 -0.324 3.636 3.960 0.000 0.000 0.256 77 G HA3 -0.324 3.636 3.960 0.000 0.000 0.256 77 G C -0.281 174.437 174.900 -0.304 0.000 0.977 77 G CA 0.454 45.443 45.100 -0.185 0.000 0.652 77 G HN 0.726 nan 8.290 nan 0.000 0.531 78 Y N -0.673 119.684 120.300 0.095 0.000 2.364 78 Y HA 0.574 5.124 4.550 0.000 0.000 0.340 78 Y C 0.495 176.455 175.900 0.099 0.000 0.975 78 Y CA -1.071 57.101 58.100 0.120 0.000 1.089 78 Y CB 2.202 40.788 38.460 0.211 0.000 1.192 78 Y HN 0.050 nan 8.280 nan 0.000 0.454 79 V N 5.528 125.590 119.914 0.248 0.000 2.455 79 V HA 0.465 4.585 4.120 0.000 0.000 0.273 79 V C -0.013 176.208 176.094 0.212 0.000 1.045 79 V CA -0.317 62.089 62.300 0.177 0.000 0.976 79 V CB 0.310 32.213 31.823 0.132 0.000 0.993 79 V HN 0.632 nan 8.190 nan 0.000 0.475 80 V N 3.369 123.390 119.914 0.179 0.000 3.182 80 V HA 0.653 4.773 4.120 0.000 0.000 0.308 80 V C -0.455 175.741 176.094 0.170 0.000 1.240 80 V CA -0.982 61.431 62.300 0.189 0.000 1.063 80 V CB 2.137 34.093 31.823 0.221 0.000 1.076 80 V HN 0.294 nan 8.190 nan 0.000 0.446 81 V N 2.316 122.340 119.914 0.183 0.000 2.372 81 V HA 0.370 4.490 4.120 0.000 0.000 0.261 81 V C 1.406 177.597 176.094 0.161 0.000 1.055 81 V CA -0.019 62.409 62.300 0.214 0.000 0.930 81 V CB 0.134 32.074 31.823 0.195 0.000 1.031 81 V HN 0.894 nan 8.190 nan 0.000 0.479 82 R N 2.283 122.881 120.500 0.163 0.000 2.210 82 R HA 0.167 4.507 4.340 0.000 0.000 0.203 82 R C 0.748 177.110 176.300 0.104 0.000 1.010 82 R CA 0.399 56.555 56.100 0.093 0.000 1.008 82 R CB 0.427 30.759 30.300 0.053 0.000 0.923 82 R HN 0.587 nan 8.270 nan 0.000 0.469 83 S N -0.152 115.635 115.700 0.145 0.000 2.550 83 S HA 0.591 5.061 4.470 0.000 0.000 0.270 83 S C -1.665 172.981 174.600 0.076 0.000 1.145 83 S CA -0.739 57.516 58.200 0.092 0.000 0.852 83 S CB 1.297 64.528 63.200 0.052 0.000 1.119 83 S HN 0.049 nan 8.310 nan 0.000 0.465 84 L N 2.288 123.522 121.223 0.019 0.000 2.445 84 L HA 0.652 4.992 4.340 0.000 0.000 0.262 84 L C -0.963 175.829 176.870 -0.131 0.000 0.974 84 L CA -0.565 54.218 54.840 -0.094 0.000 0.822 84 L CB 2.760 44.762 42.059 -0.094 0.000 1.339 84 L HN 0.659 nan 8.230 nan 0.000 0.409 85 T N 1.745 116.115 114.554 -0.308 0.000 2.921 85 T HA 0.607 4.957 4.350 0.000 0.000 0.297 85 T C -1.119 173.407 174.700 -0.291 0.000 1.013 85 T CA -0.393 61.585 62.100 -0.204 0.000 0.990 85 T CB 1.200 69.973 68.868 -0.157 0.000 1.023 85 T HN 0.128 nan 8.240 nan 0.000 0.447 86 F N 2.361 122.427 119.950 0.194 0.000 2.427 86 F HA 0.527 5.054 4.527 0.000 0.000 0.348 86 F C 0.392 176.346 175.800 0.256 0.000 1.125 86 F CA -0.948 57.197 58.000 0.241 0.000 0.989 86 F CB 1.640 40.797 39.000 0.262 0.000 1.165 86 F HN 0.215 nan 8.300 nan 0.000 0.442 87 K N 2.977 123.571 120.400 0.323 0.000 2.265 87 K HA 0.534 4.854 4.320 0.000 0.000 0.267 87 K C -0.208 176.517 176.600 0.209 0.000 0.994 87 K CA -0.372 56.044 56.287 0.215 0.000 0.860 87 K CB 1.210 33.770 32.500 0.099 0.000 1.099 87 K HN 0.788 nan 8.250 nan 0.000 0.448 88 T N -0.243 114.424 114.554 0.189 0.000 2.889 88 T HA 0.181 4.531 4.350 0.000 0.000 0.278 88 T C 1.090 175.759 174.700 -0.051 0.000 0.995 88 T CA -0.732 61.418 62.100 0.083 0.000 0.966 88 T CB 0.759 69.727 68.868 0.166 0.000 1.237 88 T HN 0.663 nan 8.240 nan 0.000 0.591 89 N N -0.100 118.471 118.700 -0.215 0.000 2.571 89 N HA -0.012 4.728 4.740 0.000 0.000 0.189 89 N C 0.918 176.369 175.510 -0.098 0.000 1.154 89 N CA 0.387 53.312 53.050 -0.209 0.000 0.907 89 N CB -0.086 38.167 38.487 -0.390 0.000 0.977 89 N HN 0.646 nan 8.380 nan 0.000 0.449 90 K N -0.519 119.850 120.400 -0.052 0.000 2.403 90 K HA 0.240 4.560 4.320 0.000 0.000 0.199 90 K C 0.146 176.717 176.600 -0.047 0.000 1.199 90 K CA 0.431 56.703 56.287 -0.025 0.000 0.924 90 K CB 0.901 33.409 32.500 0.013 0.000 1.137 90 K HN 0.041 nan 8.250 nan 0.000 0.510 91 K N 0.048 120.409 120.400 -0.064 0.000 2.499 91 K HA 0.333 4.653 4.320 0.000 0.000 0.277 91 K C -1.266 175.197 176.600 -0.228 0.000 1.025 91 K CA -0.683 55.476 56.287 -0.214 0.000 0.900 91 K CB 2.216 34.449 32.500 -0.446 0.000 1.494 91 K HN -0.255 nan 8.250 nan 0.000 0.442 92 T N 1.448 115.818 114.554 -0.308 0.000 2.792 92 T HA 0.448 4.798 4.350 0.000 0.000 0.280 92 T C -1.454 173.076 174.700 -0.284 0.000 0.990 92 T CA -0.507 61.494 62.100 -0.165 0.000 0.960 92 T CB 0.176 68.983 68.868 -0.101 0.000 0.939 92 T HN 0.268 nan 8.240 nan 0.000 0.439 93 Y N 1.928 122.283 120.300 0.092 0.000 2.334 93 Y HA 0.627 5.177 4.550 0.000 0.000 0.336 93 Y C 0.959 176.795 175.900 -0.107 0.000 0.960 93 Y CA -0.169 58.010 58.100 0.130 0.000 1.164 93 Y CB 1.484 40.147 38.460 0.338 0.000 1.155 93 Y HN 1.073 nan 8.280 nan 0.000 0.478 94 G N 3.457 111.956 108.800 -0.502 0.000 2.362 94 G HA2 -0.062 3.898 3.960 0.000 0.000 0.517 94 G HA3 -0.062 3.898 3.960 0.000 0.000 0.517 94 G C -3.030 171.565 174.900 -0.508 0.000 1.256 94 G CA -1.388 43.058 45.100 -1.090 0.000 1.027 94 G HN 0.478 nan 8.290 nan 0.000 0.491 95 P HA 0.484 nan 4.420 nan 0.000 0.271 95 P C -1.454 175.492 177.300 -0.589 0.000 1.218 95 P CA 0.118 62.965 63.100 -0.422 0.000 0.780 95 P CB 0.417 31.988 31.700 -0.215 0.000 0.901 96 Y N 0.840 120.999 120.300 -0.234 0.000 2.328 96 Y HA 0.560 5.110 4.550 0.000 0.000 0.337 96 Y C 1.320 176.958 175.900 -0.437 0.000 0.966 96 Y CA 0.568 58.327 58.100 -0.567 0.000 1.136 96 Y CB 1.556 39.725 38.460 -0.485 0.000 1.170 96 Y HN 0.923 nan 8.280 nan 0.000 0.470 97 G N 0.758 109.366 108.800 -0.320 0.000 2.384 97 G HA2 -0.025 3.935 3.960 0.000 0.000 0.200 97 G HA3 -0.025 3.935 3.960 0.000 0.000 0.200 97 G C -1.872 173.035 174.900 0.012 0.000 1.205 97 G CA -0.723 44.406 45.100 0.048 0.000 1.116 97 G HN 0.529 nan 8.290 nan 0.000 0.547 98 V N 1.331 121.243 119.914 -0.004 0.000 2.409 98 V HA 0.570 4.690 4.120 0.000 0.000 0.291 98 V C 0.883 176.857 176.094 -0.200 0.000 1.020 98 V CA 0.299 62.551 62.300 -0.079 0.000 0.848 98 V CB 1.300 33.090 31.823 -0.055 0.000 0.990 98 V HN 1.465 nan 8.190 nan 0.000 0.430 99 T N 0.390 114.734 114.554 -0.351 0.000 4.098 99 T HA 0.321 4.671 4.350 0.000 0.000 0.291 99 T C 0.161 174.254 174.700 -1.012 0.000 1.440 99 T CA -0.180 61.403 62.100 -0.862 0.000 1.164 99 T CB 0.021 68.466 68.868 -0.706 0.000 1.313 99 T HN 0.552 nan 8.240 nan 0.000 0.951 100 S N 0.759 116.093 115.700 -0.609 0.000 2.536 100 S HA 0.838 5.308 4.470 0.000 0.000 0.287 100 S C 0.370 174.967 174.600 -0.005 0.000 1.101 100 S CA 0.470 58.504 58.200 -0.276 0.000 0.950 100 S CB 1.131 64.247 63.200 -0.140 0.000 1.056 100 S HN 1.411 nan 8.310 nan 0.000 0.481 101 G N 2.458 111.344 108.800 0.143 0.000 2.395 101 G HA2 -0.015 3.945 3.960 0.000 0.000 0.201 101 G HA3 -0.015 3.945 3.960 0.000 0.000 0.201 101 G C -0.788 174.293 174.900 0.301 0.000 1.206 101 G CA -0.177 45.053 45.100 0.216 0.000 1.210 101 G HN 1.024 nan 8.290 nan 0.000 0.557 102 T N 4.418 119.116 114.554 0.240 0.000 2.758 102 T HA 0.666 5.016 4.350 0.000 0.000 0.285 102 T C -2.307 172.372 174.700 -0.035 0.000 0.981 102 T CA -0.563 61.605 62.100 0.114 0.000 0.965 102 T CB 2.207 71.127 68.868 0.088 0.000 0.927 102 T HN 0.570 nan 8.240 nan 0.000 0.448 103 P HA 0.522 nan 4.420 nan 0.000 0.276 103 P C -1.080 176.091 177.300 -0.215 0.000 1.252 103 P CA -0.551 62.115 63.100 -0.724 0.000 0.802 103 P CB 0.699 31.875 31.700 -0.874 0.000 1.035 104 F N -1.083 118.699 119.950 -0.280 0.000 2.668 104 F HA 0.679 5.206 4.527 0.000 0.000 0.309 104 F C -1.520 174.215 175.800 -0.109 0.000 1.117 104 F CA -0.985 56.932 58.000 -0.139 0.000 0.951 104 F CB 1.786 40.739 39.000 -0.078 0.000 1.323 104 F HN 0.383 nan 8.300 nan 0.000 0.451 105 N N 2.152 120.892 118.700 0.067 0.000 2.446 105 N HA 0.481 5.221 4.740 0.000 0.000 0.272 105 N C -2.601 172.976 175.510 0.112 0.000 1.127 105 N CA -0.567 52.476 53.050 -0.013 0.000 0.896 105 N CB 2.219 40.643 38.487 -0.105 0.000 1.658 105 N HN 1.023 nan 8.380 nan 0.000 0.483 106 L N 1.569 122.871 121.223 0.131 0.000 2.401 106 L HA 0.622 4.962 4.340 0.000 0.000 0.263 106 L C -2.920 174.015 176.870 0.108 0.000 1.004 106 L CA -1.241 53.674 54.840 0.125 0.000 0.881 106 L CB 1.490 43.645 42.059 0.159 0.000 1.219 106 L HN 0.425 nan 8.230 nan 0.000 0.441 107 P HA 0.427 nan 4.420 nan 0.000 0.286 107 P C -1.153 176.199 177.300 0.087 0.000 1.261 107 P CA -0.359 62.788 63.100 0.078 0.000 0.821 107 P CB 1.296 33.026 31.700 0.051 0.000 1.013 108 I N 2.721 123.355 120.570 0.107 0.000 2.410 108 I HA 0.239 4.409 4.170 0.000 0.000 0.286 108 I C 1.213 177.395 176.117 0.109 0.000 1.009 108 I CA -0.332 61.034 61.300 0.111 0.000 1.111 108 I CB 1.287 39.375 38.000 0.147 0.000 1.262 108 I HN 0.446 nan 8.210 nan 0.000 0.443 109 E N 3.851 124.101 120.200 0.084 0.000 2.086 109 E HA 0.034 4.384 4.350 0.000 0.000 0.190 109 E C 0.561 177.213 176.600 0.085 0.000 0.975 109 E CA 0.615 57.061 56.400 0.078 0.000 0.813 109 E CB 0.553 30.286 29.700 0.054 0.000 0.768 109 E HN 0.553 nan 8.360 nan 0.000 0.457 110 N N -0.658 118.086 118.700 0.074 0.000 2.397 110 N HA 0.361 5.101 4.740 0.000 0.000 0.291 110 N C -0.869 174.675 175.510 0.056 0.000 1.065 110 N CA 0.167 53.254 53.050 0.061 0.000 0.884 110 N CB 1.846 40.357 38.487 0.041 0.000 1.551 110 N HN 0.202 nan 8.380 nan 0.000 0.487 111 G N 1.500 110.328 108.800 0.047 0.000 2.354 111 G HA2 0.096 4.056 3.960 0.000 0.000 0.582 111 G HA3 0.096 4.056 3.960 0.000 0.000 0.582 111 G C -2.067 172.869 174.900 0.061 0.000 1.316 111 G CA -0.907 44.218 45.100 0.042 0.000 0.995 111 G HN 0.482 nan 8.290 nan 0.000 0.573 112 L N -0.778 120.487 121.223 0.071 0.000 2.424 112 L HA 0.652 4.992 4.340 0.000 0.000 0.258 112 L C -0.526 176.423 176.870 0.131 0.000 0.995 112 L CA -1.103 53.802 54.840 0.110 0.000 0.821 112 L CB 2.176 44.281 42.059 0.076 0.000 1.383 112 L HN 0.520 nan 8.230 nan 0.000 0.410 113 I N 1.944 122.615 120.570 0.169 0.000 2.371 113 I HA 0.127 4.297 4.170 0.000 0.000 0.290 113 I C 0.797 177.008 176.117 0.158 0.000 1.028 113 I CA 0.129 61.508 61.300 0.131 0.000 1.345 113 I CB 1.405 39.487 38.000 0.137 0.000 1.407 113 I HN 0.397 nan 8.210 nan 0.000 0.501 114 V N 2.710 122.713 119.914 0.149 0.000 3.252 114 V HA 0.827 4.947 4.120 0.000 0.000 0.320 114 V C 0.382 176.612 176.094 0.226 0.000 1.459 114 V CA 0.176 62.599 62.300 0.206 0.000 1.095 114 V CB -0.202 31.703 31.823 0.137 0.000 0.997 114 V HN 0.833 nan 8.190 nan 0.000 0.469 115 G N -0.306 108.613 108.800 0.199 0.000 2.387 115 G HA2 0.591 4.551 3.960 0.000 0.000 0.294 115 G HA3 0.591 4.551 3.960 0.000 0.000 0.294 115 G C -1.949 173.126 174.900 0.291 0.000 1.509 115 G CA -0.583 44.673 45.100 0.260 0.000 0.806 115 G HN 0.083 nan 8.290 nan 0.000 0.546 116 F N 0.246 120.626 119.950 0.716 0.000 2.599 116 F HA 0.775 5.302 4.527 0.000 0.000 0.311 116 F C 0.287 176.476 175.800 0.648 0.000 1.076 116 F CA -0.670 57.775 58.000 0.741 0.000 0.937 116 F CB 3.081 42.617 39.000 0.894 0.000 1.282 116 F HN 0.693 nan 8.300 nan 0.000 0.460 117 K N 0.827 121.554 120.400 0.545 0.000 2.536 117 K HA 0.970 5.290 4.320 0.000 0.000 0.269 117 K C -0.843 175.472 176.600 -0.474 0.000 0.965 117 K CA -1.034 55.215 56.287 -0.063 0.000 0.860 117 K CB 2.698 35.248 32.500 0.083 0.000 1.423 117 K HN 0.876 nan 8.250 nan 0.000 0.438 118 G N -0.019 108.045 108.800 -1.227 0.000 2.452 118 G HA2 0.361 4.321 3.960 0.000 0.000 0.224 118 G HA3 0.361 4.321 3.960 0.000 0.000 0.224 118 G C -1.679 172.623 174.900 -0.996 0.000 1.208 118 G CA -0.144 44.459 45.100 -0.827 0.000 0.946 118 G HN 0.762 nan 8.290 nan 0.000 0.481 119 S N -0.970 114.252 115.700 -0.796 0.000 2.533 119 S HA 0.747 5.217 4.470 0.000 0.000 0.271 119 S C -1.545 172.929 174.600 -0.209 0.000 1.143 119 S CA -0.626 57.292 58.200 -0.469 0.000 0.891 119 S CB 1.157 63.898 63.200 -0.765 0.000 1.105 119 S HN 0.786 nan 8.310 nan 0.000 0.468 120 I N 3.783 124.311 120.570 -0.070 0.000 2.499 120 I HA 0.547 4.717 4.170 0.000 0.000 0.288 120 I C 0.781 176.637 176.117 -0.436 0.000 1.048 120 I CA -0.654 60.546 61.300 -0.167 0.000 1.062 120 I CB 2.068 40.010 38.000 -0.097 0.000 1.238 120 I HN 0.810 nan 8.210 nan 0.000 0.426 121 G N 3.288 111.722 108.800 -0.609 0.000 2.887 121 G HA2 0.079 4.039 3.960 0.000 0.000 0.210 121 G HA3 0.079 4.039 3.960 0.000 0.000 0.210 121 G C 0.378 174.638 174.900 -1.067 0.000 1.964 121 G CA 0.376 44.713 45.100 -1.271 0.000 0.738 121 G HN 0.409 nan 8.290 nan 0.000 0.790 122 Y N -0.356 119.394 120.300 -0.915 0.000 2.263 122 Y HA 0.199 4.749 4.550 0.000 0.000 0.292 122 Y C 0.885 176.171 175.900 -1.025 0.000 1.130 122 Y CA -0.102 57.383 58.100 -1.025 0.000 1.179 122 Y CB 0.134 37.613 38.460 -1.635 0.000 0.998 122 Y HN 0.170 nan 8.280 nan 0.000 0.532 123 W N -1.782 119.525 121.300 0.012 0.000 3.040 123 W HA 0.360 5.021 4.660 0.000 0.000 0.344 123 W C -1.013 175.442 176.519 -0.107 0.000 1.201 123 W CA -1.788 55.544 57.345 -0.022 0.000 1.119 123 W CB 0.575 30.088 29.460 0.087 0.000 1.478 123 W HN -0.467 nan 8.180 nan 0.000 0.586 124 L N 3.008 124.319 121.223 0.148 0.000 2.565 124 L HA 0.050 4.390 4.340 0.000 0.000 0.275 124 L C 1.069 177.979 176.870 0.067 0.000 1.137 124 L CA 0.910 55.767 54.840 0.028 0.000 0.915 124 L CB -0.307 41.731 42.059 -0.035 0.000 1.232 124 L HN 0.242 nan 8.230 nan 0.000 0.473 125 D N 4.476 124.860 120.400 -0.028 0.000 2.097 125 D HA -0.089 4.551 4.640 0.000 0.000 0.197 125 D C -0.281 176.100 176.300 0.135 0.000 0.984 125 D CA 1.897 55.914 54.000 0.029 0.000 0.826 125 D CB 0.042 40.798 40.800 -0.074 0.000 0.973 125 D HN 0.623 nan 8.370 nan 0.000 0.460 126 Y N -1.535 118.824 120.300 0.098 0.000 2.741 126 Y HA 0.466 5.016 4.550 0.000 0.000 0.339 126 Y C -1.532 174.472 175.900 0.173 0.000 1.226 126 Y CA -2.139 56.021 58.100 0.100 0.000 1.072 126 Y CB 0.462 38.917 38.460 -0.008 0.000 1.331 126 Y HN -0.121 nan 8.280 nan 0.000 0.453 127 F N -1.016 119.005 119.950 0.118 0.000 2.693 127 F HA 0.914 5.441 4.527 0.000 0.000 0.309 127 F C -1.549 174.287 175.800 0.061 0.000 1.129 127 F CA -1.226 56.804 58.000 0.049 0.000 0.948 127 F CB 1.587 40.593 39.000 0.009 0.000 1.315 127 F HN 0.606 nan 8.300 nan 0.000 0.447 128 S N 1.843 117.506 115.700 -0.062 0.000 2.632 128 S HA 0.850 5.320 4.470 0.000 0.000 0.289 128 S C -1.114 173.496 174.600 0.016 0.000 1.115 128 S CA -0.954 57.120 58.200 -0.211 0.000 0.889 128 S CB 2.017 65.109 63.200 -0.182 0.000 1.116 128 S HN 0.693 nan 8.310 nan 0.000 0.486 129 M N 1.627 121.175 119.600 -0.087 0.000 2.457 129 M HA 0.464 4.944 4.480 0.000 0.000 0.300 129 M C -1.827 174.432 176.300 -0.067 0.000 1.141 129 M CA -0.511 54.765 55.300 -0.040 0.000 0.901 129 M CB 1.753 34.328 32.600 -0.042 0.000 1.687 129 M HN 0.592 nan 8.290 nan 0.000 0.449 130 Y N 2.767 123.017 120.300 -0.083 0.000 2.316 130 Y HA 0.580 5.130 4.550 0.000 0.000 0.331 130 Y C -0.306 175.575 175.900 -0.032 0.000 1.083 130 Y CA -0.231 57.845 58.100 -0.041 0.000 1.206 130 Y CB 0.768 39.217 38.460 -0.018 0.000 1.195 130 Y HN 0.452 nan 8.280 nan 0.000 0.497 131 L N 2.564 123.855 121.223 0.113 0.000 2.362 131 L HA 0.757 5.097 4.340 0.000 0.000 0.271 131 L C -0.211 176.705 176.870 0.077 0.000 1.002 131 L CA -0.699 54.191 54.840 0.082 0.000 0.818 131 L CB 2.139 44.226 42.059 0.046 0.000 1.298 131 L HN 0.613 nan 8.230 nan 0.000 0.420 132 S N 1.205 116.947 115.700 0.069 0.000 2.587 132 S HA 0.653 5.123 4.470 0.000 0.000 0.269 132 S C -0.998 173.625 174.600 0.038 0.000 1.154 132 S CA -0.599 57.631 58.200 0.050 0.000 0.824 132 S CB 1.346 64.576 63.200 0.050 0.000 1.118 132 S HN 0.477 nan 8.310 nan 0.000 0.462 133 L N 0.000 121.237 121.223 0.023 0.000 2.949 133 L HA 0.000 4.340 4.340 0.000 0.000 0.249 133 L CA 0.000 54.846 54.840 0.011 0.000 0.813 133 L CB 0.000 42.062 42.059 0.006 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502