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 1uh0_1_G 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 0.000 174.956 174.900 0.094 0.000 0.946 1 G CA 0.000 45.070 45.100 -0.051 0.000 0.502 2 K N 0.434 120.893 120.400 0.099 0.000 2.248 2 K HA 0.647 4.967 4.320 0.000 0.000 0.281 2 K C 0.447 177.124 176.600 0.129 0.000 1.054 2 K CA -0.261 56.138 56.287 0.187 0.000 0.903 2 K CB 1.021 33.699 32.500 0.297 0.000 1.077 2 K HN 0.788 nan 8.250 nan 0.000 0.474 3 A N 4.096 126.989 122.820 0.122 0.000 2.371 3 A HA 0.465 4.785 4.320 0.000 0.000 0.257 3 A C -0.568 177.113 177.584 0.162 0.000 1.089 3 A CA -0.357 51.730 52.037 0.084 0.000 0.794 3 A CB -0.076 18.972 19.000 0.080 0.000 1.029 3 A HN 0.715 nan 8.150 nan 0.000 0.488 4 F N -0.797 119.113 119.950 -0.067 0.000 2.626 4 F HA 0.756 5.283 4.527 0.000 0.000 0.311 4 F C -1.073 174.721 175.800 -0.009 0.000 1.088 4 F CA -1.373 56.560 58.000 -0.113 0.000 0.949 4 F CB 1.885 40.548 39.000 -0.561 0.000 1.322 4 F HN 0.478 nan 8.300 nan 0.000 0.461 5 D N 1.351 121.833 120.400 0.137 0.000 2.365 5 D HA 0.246 4.886 4.640 0.000 0.000 0.235 5 D C -0.522 175.957 176.300 0.298 0.000 1.368 5 D CA -0.283 53.803 54.000 0.143 0.000 1.001 5 D CB 0.932 41.799 40.800 0.111 0.000 1.364 5 D HN 0.522 nan 8.370 nan 0.000 0.577 6 D N 2.689 123.348 120.400 0.432 0.000 2.224 6 D HA 0.176 4.816 4.640 0.000 0.000 0.205 6 D C 1.379 177.771 176.300 0.153 0.000 0.965 6 D CA 1.570 55.823 54.000 0.421 0.000 0.852 6 D CB 0.028 41.187 40.800 0.597 0.000 0.947 6 D HN 0.712 nan 8.370 nan 0.000 0.494 7 G N 0.115 108.837 108.800 -0.129 0.000 2.627 7 G HA2 0.102 4.062 3.960 0.000 0.000 0.214 7 G HA3 0.102 4.062 3.960 0.000 0.000 0.214 7 G C -0.509 173.781 174.900 -1.016 0.000 1.331 7 G CA -0.311 44.434 45.100 -0.592 0.000 0.891 7 G HN 0.518 nan 8.290 nan 0.000 0.539 8 A N -0.814 121.391 122.820 -1.024 0.000 2.325 8 A HA 0.984 5.304 4.320 0.000 0.000 0.333 8 A C -0.538 176.482 177.584 -0.940 0.000 1.155 8 A CA -0.164 51.409 52.037 -0.774 0.000 0.814 8 A CB 0.951 19.667 19.000 -0.473 0.000 1.206 8 A HN 1.363 nan 8.150 nan 0.000 0.482 9 F N -0.965 118.766 119.950 -0.366 0.000 2.922 9 F HA 0.466 4.993 4.527 0.000 0.000 0.345 9 F C 1.575 177.314 175.800 -0.102 0.000 1.209 9 F CA -0.210 57.628 58.000 -0.270 0.000 1.018 9 F CB 0.919 39.719 39.000 -0.334 0.000 1.472 9 F HN 0.457 nan 8.300 nan 0.000 0.521 10 T N -0.442 114.223 114.554 0.186 0.000 3.014 10 T HA 0.444 4.794 4.350 0.000 0.000 0.263 10 T C 0.459 175.279 174.700 0.201 0.000 1.078 10 T CA 1.010 63.199 62.100 0.149 0.000 1.135 10 T CB -0.070 68.889 68.868 0.153 0.000 0.895 10 T HN 0.852 nan 8.240 nan 0.000 0.480 11 G N 0.063 108.989 108.800 0.209 0.000 2.321 11 G HA2 0.524 4.484 3.960 0.000 0.000 0.296 11 G HA3 0.524 4.484 3.960 0.000 0.000 0.296 11 G C -2.154 172.819 174.900 0.121 0.000 1.287 11 G CA -1.015 44.215 45.100 0.216 0.000 0.846 11 G HN 0.204 nan 8.290 nan 0.000 0.508 12 I N 0.223 120.832 120.570 0.064 0.000 2.465 12 I HA 0.480 4.650 4.170 0.000 0.000 0.291 12 I C 0.911 176.916 176.117 -0.186 0.000 1.014 12 I CA -0.764 60.495 61.300 -0.069 0.000 1.093 12 I CB 2.567 40.584 38.000 0.029 0.000 1.267 12 I HN 0.603 nan 8.210 nan 0.000 0.431 13 R N 2.426 122.741 120.500 -0.309 0.000 2.164 13 R HA 0.259 4.599 4.340 0.000 0.000 0.198 13 R C 0.119 176.300 176.300 -0.198 0.000 1.028 13 R CA 0.257 56.200 56.100 -0.262 0.000 1.083 13 R CB 0.787 30.889 30.300 -0.329 0.000 1.026 13 R HN 0.614 nan 8.270 nan 0.000 0.514 14 E N 0.462 120.495 120.200 -0.279 0.000 2.352 14 E HA 0.339 4.689 4.350 0.000 0.000 0.280 14 E C -1.552 174.808 176.600 -0.400 0.000 0.930 14 E CA -0.472 55.752 56.400 -0.293 0.000 0.765 14 E CB 1.835 31.393 29.700 -0.237 0.000 1.219 14 E HN -0.030 nan 8.360 nan 0.000 0.434 15 I N 3.281 123.594 120.570 -0.428 0.000 2.436 15 I HA 0.374 4.544 4.170 0.000 0.000 0.289 15 I C -0.717 175.117 176.117 -0.471 0.000 1.010 15 I CA -0.934 60.035 61.300 -0.551 0.000 1.098 15 I CB 1.787 39.403 38.000 -0.641 0.000 1.266 15 I HN 0.347 nan 8.210 nan 0.000 0.434 16 N N 7.687 126.075 118.700 -0.519 0.000 2.479 16 N HA 0.572 5.312 4.740 0.000 0.000 0.261 16 N C -1.225 174.042 175.510 -0.405 0.000 0.979 16 N CA -0.465 52.352 53.050 -0.388 0.000 0.930 16 N CB 2.359 40.652 38.487 -0.323 0.000 1.172 16 N HN 0.364 nan 8.380 nan 0.000 0.499 17 L N -0.471 120.585 121.223 -0.278 0.000 2.327 17 L HA 0.842 5.182 4.340 0.000 0.000 0.258 17 L C 0.020 176.841 176.870 -0.081 0.000 1.024 17 L CA -0.942 53.803 54.840 -0.158 0.000 0.825 17 L CB 1.596 43.644 42.059 -0.018 0.000 1.386 17 L HN 0.372 nan 8.230 nan 0.000 0.417 18 S N -0.295 115.381 115.700 -0.040 0.000 2.570 18 S HA 0.927 5.397 4.470 0.000 0.000 0.286 18 S C -1.051 173.615 174.600 0.111 0.000 1.099 18 S CA -0.470 57.738 58.200 0.014 0.000 0.913 18 S CB 1.586 64.755 63.200 -0.051 0.000 1.085 18 S HN 1.266 nan 8.310 nan 0.000 0.480 19 Y N -0.736 119.645 120.300 0.136 0.000 2.689 19 Y HA 0.679 5.229 4.550 0.000 0.000 0.333 19 Y C -1.271 174.896 175.900 0.445 0.000 1.190 19 Y CA -1.201 57.061 58.100 0.270 0.000 1.063 19 Y CB 1.143 39.715 38.460 0.187 0.000 1.294 19 Y HN 0.824 nan 8.280 nan 0.000 0.466 20 N N 1.021 119.986 118.700 0.441 0.000 2.480 20 N HA 0.195 4.935 4.740 0.000 0.000 0.289 20 N C -0.420 175.263 175.510 0.288 0.000 1.073 20 N CA -0.678 52.503 53.050 0.218 0.000 0.885 20 N CB 1.618 40.233 38.487 0.214 0.000 1.421 20 N HN 0.910 nan 8.380 nan 0.000 0.503 21 K N 1.844 122.394 120.400 0.249 0.000 2.585 21 K HA -0.067 4.253 4.320 0.000 0.000 0.194 21 K C 0.469 177.140 176.600 0.119 0.000 1.037 21 K CA 1.107 57.537 56.287 0.238 0.000 0.964 21 K CB 0.260 32.890 32.500 0.217 0.000 0.787 21 K HN 0.588 nan 8.250 nan 0.000 0.488 22 E N 0.461 120.714 120.200 0.090 0.000 2.434 22 E HA -0.022 4.328 4.350 0.000 0.000 0.207 22 E C 1.182 177.787 176.600 0.007 0.000 0.929 22 E CA 0.820 57.244 56.400 0.040 0.000 1.001 22 E CB 0.790 30.509 29.700 0.032 0.000 1.016 22 E HN 0.516 nan 8.360 nan 0.000 0.502 23 T N -1.402 113.167 114.554 0.026 0.000 3.422 23 T HA 0.672 5.022 4.350 0.000 0.000 0.192 23 T C 0.690 175.273 174.700 -0.196 0.000 0.857 23 T CA 0.244 62.262 62.100 -0.137 0.000 1.400 23 T CB 0.386 69.215 68.868 -0.066 0.000 1.864 23 T HN 0.072 nan 8.240 nan 0.000 0.415 24 A N -0.194 122.580 122.820 -0.076 0.000 2.806 24 A HA 0.624 4.944 4.320 0.000 0.000 0.310 24 A C -1.445 176.314 177.584 0.291 0.000 1.169 24 A CA -0.871 51.180 52.037 0.023 0.000 0.621 24 A CB 0.044 18.930 19.000 -0.190 0.000 1.412 24 A HN 0.472 nan 8.150 nan 0.000 0.576 25 I N 1.439 122.136 120.570 0.213 0.000 2.588 25 I HA 0.343 4.514 4.170 0.000 0.000 0.283 25 I C 1.314 177.431 176.117 0.000 0.000 1.119 25 I CA 1.170 62.559 61.300 0.147 0.000 1.419 25 I CB 0.343 38.380 38.000 0.063 0.000 1.394 25 I HN 0.876 nan 8.210 nan 0.000 0.562 26 G N 5.921 114.462 108.800 -0.431 0.000 2.534 26 G HA2 0.075 4.035 3.960 0.000 0.000 0.224 26 G HA3 0.075 4.035 3.960 0.000 0.000 0.224 26 G C 0.057 174.605 174.900 -0.587 0.000 1.822 26 G CA -0.072 44.347 45.100 -1.134 0.000 0.805 26 G HN 0.558 nan 8.290 nan 0.000 0.649 27 D N -0.238 119.871 120.400 -0.485 0.000 2.312 27 D HA 0.517 5.157 4.640 0.000 0.000 0.248 27 D C -1.543 174.707 176.300 -0.083 0.000 1.086 27 D CA 0.101 53.959 54.000 -0.237 0.000 0.948 27 D CB 2.397 43.076 40.800 -0.202 0.000 1.162 27 D HN 0.029 nan 8.370 nan 0.000 0.446 28 F N 1.014 120.804 119.950 -0.266 0.000 2.573 28 F HA 0.229 4.756 4.527 0.000 0.000 0.316 28 F C -1.115 174.523 175.800 -0.270 0.000 1.148 28 F CA -0.457 57.384 58.000 -0.264 0.000 0.940 28 F CB 1.730 40.571 39.000 -0.266 0.000 1.214 28 F HN 0.028 nan 8.300 nan 0.000 0.448 29 Q N 5.132 124.444 119.800 -0.813 0.000 2.320 29 Q HA 0.616 4.956 4.340 0.000 0.000 0.272 29 Q C -2.257 173.296 176.000 -0.746 0.000 1.023 29 Q CA -0.562 54.870 55.803 -0.618 0.000 0.855 29 Q CB 2.818 31.292 28.738 -0.440 0.000 1.367 29 Q HN 0.570 nan 8.270 nan 0.000 0.406 30 V N 2.205 121.772 119.914 -0.578 0.000 2.735 30 V HA 0.548 4.668 4.120 0.000 0.000 0.310 30 V C -0.406 175.327 176.094 -0.602 0.000 1.061 30 V CA -0.808 61.073 62.300 -0.699 0.000 0.913 30 V CB 2.188 33.464 31.823 -0.911 0.000 1.005 30 V HN 0.579 nan 8.190 nan 0.000 0.428 31 V N 4.630 124.205 119.914 -0.565 0.000 2.294 31 V HA 0.414 4.534 4.120 0.000 0.000 0.272 31 V C -0.620 175.214 176.094 -0.432 0.000 1.027 31 V CA -0.480 61.591 62.300 -0.381 0.000 0.823 31 V CB 0.383 32.037 31.823 -0.283 0.000 1.030 31 V HN 0.724 nan 8.190 nan 0.000 0.457 32 Y N 2.069 122.197 120.300 -0.286 0.000 2.344 32 Y HA 0.447 4.997 4.550 0.000 0.000 0.330 32 Y C 0.540 176.275 175.900 -0.274 0.000 1.330 32 Y CA -0.684 57.209 58.100 -0.346 0.000 1.479 32 Y CB 0.697 38.715 38.460 -0.737 0.000 1.428 32 Y HN 0.596 nan 8.280 nan 0.000 0.544 33 D N 0.499 120.852 120.400 -0.078 0.000 2.308 33 D HA 0.370 5.010 4.640 0.000 0.000 0.242 33 D C -1.815 174.532 176.300 0.079 0.000 1.059 33 D CA -0.468 53.438 54.000 -0.157 0.000 0.830 33 D CB 0.992 41.467 40.800 -0.541 0.000 1.161 33 D HN 0.317 nan 8.370 nan 0.000 0.494 34 L N 4.320 125.618 121.223 0.126 0.000 2.337 34 L HA 0.453 4.793 4.340 0.000 0.000 0.269 34 L C -0.620 176.319 176.870 0.114 0.000 1.018 34 L CA -0.277 54.657 54.840 0.157 0.000 0.876 34 L CB -0.171 42.007 42.059 0.198 0.000 1.236 34 L HN 0.668 nan 8.230 nan 0.000 0.436 35 N N 3.977 122.740 118.700 0.105 0.000 2.714 35 N HA -0.193 4.547 4.740 0.000 0.000 0.253 35 N C 0.960 176.538 175.510 0.113 0.000 1.024 35 N CA 0.840 53.948 53.050 0.097 0.000 0.726 35 N CB -1.047 37.478 38.487 0.062 0.000 0.908 35 N HN 1.140 nan 8.380 nan 0.000 0.542 36 G N -2.241 106.653 108.800 0.156 0.000 2.176 36 G HA2 -0.304 3.656 3.960 0.000 0.000 0.253 36 G HA3 -0.304 3.656 3.960 0.000 0.000 0.253 36 G C 0.058 175.034 174.900 0.127 0.000 0.979 36 G CA 0.332 45.534 45.100 0.170 0.000 0.641 36 G HN 0.545 nan 8.290 nan 0.000 0.530 37 S N 1.302 117.061 115.700 0.098 0.000 2.503 37 S HA 0.688 5.158 4.470 0.000 0.000 0.301 37 S C -2.677 171.957 174.600 0.058 0.000 1.087 37 S CA -1.116 57.130 58.200 0.077 0.000 1.042 37 S CB 2.440 65.692 63.200 0.086 0.000 1.043 37 S HN 0.100 nan 8.310 nan 0.000 0.489 38 P HA 0.195 nan 4.420 nan 0.000 0.271 38 P C -1.548 175.781 177.300 0.050 0.000 1.216 38 P CA -0.017 63.073 63.100 -0.016 0.000 0.771 38 P CB 0.172 31.842 31.700 -0.050 0.000 0.864 39 Y N 3.647 123.902 120.300 -0.075 0.000 2.332 39 Y HA 0.363 4.913 4.550 0.000 0.000 0.326 39 Y C -0.817 175.029 175.900 -0.090 0.000 0.978 39 Y CA -0.983 57.090 58.100 -0.045 0.000 1.205 39 Y CB 1.102 39.566 38.460 0.007 0.000 1.131 39 Y HN 0.021 nan 8.280 nan 0.000 0.462 40 V N 7.136 126.811 119.914 -0.398 0.000 2.397 40 V HA 0.291 4.411 4.120 0.000 0.000 0.262 40 V C 0.996 176.931 176.094 -0.265 0.000 1.047 40 V CA 0.240 62.364 62.300 -0.294 0.000 1.003 40 V CB 0.070 31.729 31.823 -0.272 0.000 1.037 40 V HN 0.972 nan 8.190 nan 0.000 0.480 41 G N 3.740 112.516 108.800 -0.040 0.000 2.606 41 G HA2 0.294 4.254 3.960 0.000 0.000 0.252 41 G HA3 0.294 4.254 3.960 0.000 0.000 0.252 41 G C -0.140 174.719 174.900 -0.068 0.000 1.206 41 G CA -0.369 44.801 45.100 0.117 0.000 0.861 41 G HN 0.732 nan 8.290 nan 0.000 0.561 42 Q N -0.142 119.633 119.800 -0.042 0.000 2.330 42 Q HA -0.012 4.328 4.340 0.000 0.000 0.279 42 Q C -0.116 175.527 176.000 -0.595 0.000 1.024 42 Q CA -0.388 55.277 55.803 -0.230 0.000 0.900 42 Q CB 0.372 29.051 28.738 -0.099 0.000 1.221 42 Q HN 0.495 nan 8.270 nan 0.000 0.396 43 N N 2.921 121.351 118.700 -0.450 0.000 2.401 43 N HA 0.033 4.773 4.740 0.000 0.000 0.255 43 N C -1.433 173.790 175.510 -0.479 0.000 1.110 43 N CA -0.077 52.698 53.050 -0.458 0.000 0.949 43 N CB 0.392 38.719 38.487 -0.267 0.000 1.110 43 N HN 0.469 nan 8.380 nan 0.000 0.490 44 H N 3.070 122.002 119.070 -0.230 0.000 2.782 44 H HA 0.253 4.809 4.556 0.000 0.000 0.285 44 H C -0.031 175.168 175.328 -0.215 0.000 1.093 44 H CA -0.015 55.870 56.048 -0.271 0.000 1.410 44 H CB 0.573 29.957 29.762 -0.629 0.000 1.439 44 H HN 0.375 nan 8.280 nan 0.000 0.469 45 K N 1.266 121.636 120.400 -0.050 0.000 2.208 45 K HA 0.297 4.617 4.320 0.000 0.000 0.247 45 K C 0.371 176.932 176.600 -0.065 0.000 0.953 45 K CA -0.783 55.464 56.287 -0.067 0.000 0.837 45 K CB 2.213 34.691 32.500 -0.035 0.000 1.131 45 K HN 0.405 nan 8.250 nan 0.000 0.431 46 S N 0.813 116.445 115.700 -0.114 0.000 2.585 46 S HA 0.076 4.546 4.470 0.000 0.000 0.273 46 S C 0.825 175.452 174.600 0.045 0.000 1.339 46 S CA -0.447 57.666 58.200 -0.146 0.000 1.028 46 S CB 0.184 63.310 63.200 -0.123 0.000 0.906 46 S HN 0.454 nan 8.310 nan 0.000 0.528 47 F N 2.659 122.552 119.950 -0.094 0.000 2.365 47 F HA 0.142 4.669 4.527 0.000 0.000 0.300 47 F C 1.116 176.785 175.800 -0.218 0.000 1.090 47 F CA 0.096 58.030 58.000 -0.111 0.000 1.408 47 F CB -1.018 37.962 39.000 -0.033 0.000 1.060 47 F HN 0.548 nan 8.300 nan 0.000 0.534 48 I N -2.961 117.545 120.570 -0.106 0.000 3.237 48 I HA 0.670 4.840 4.170 0.000 0.000 0.308 48 I C 0.275 176.382 176.117 -0.016 0.000 1.093 48 I CA -0.783 60.394 61.300 -0.205 0.000 1.001 48 I CB 1.874 39.562 38.000 -0.519 0.000 1.245 48 I HN -0.113 nan 8.210 nan 0.000 0.485 49 T N -2.422 112.060 114.554 -0.120 0.000 2.762 49 T HA 0.710 5.060 4.350 0.000 0.000 0.272 49 T C 0.638 175.140 174.700 -0.330 0.000 0.982 49 T CA -0.345 61.708 62.100 -0.079 0.000 1.013 49 T CB 0.951 69.785 68.868 -0.058 0.000 1.309 49 T HN 1.835 nan 8.240 nan 0.000 0.572 50 G N -0.129 108.524 108.800 -0.245 0.000 2.130 50 G HA2 -0.104 3.856 3.960 0.000 0.000 0.216 50 G HA3 -0.104 3.856 3.960 0.000 0.000 0.216 50 G C -0.300 174.350 174.900 -0.416 0.000 0.999 50 G CA -0.351 44.556 45.100 -0.321 0.000 0.686 50 G HN 0.616 nan 8.290 nan 0.000 0.515 51 F N 0.522 120.428 119.950 -0.073 0.000 2.411 51 F HA 0.692 5.219 4.527 0.000 0.000 0.324 51 F C 1.015 176.705 175.800 -0.183 0.000 1.086 51 F CA -0.413 57.519 58.000 -0.112 0.000 1.028 51 F CB 1.490 40.450 39.000 -0.066 0.000 1.284 51 F HN -0.071 nan 8.300 nan 0.000 0.501 52 T N 4.037 118.513 114.554 -0.129 0.000 2.743 52 T HA 0.301 4.651 4.350 0.000 0.000 0.292 52 T C -2.566 172.039 174.700 -0.158 0.000 0.972 52 T CA -1.358 60.595 62.100 -0.245 0.000 0.967 52 T CB 0.960 69.523 68.868 -0.508 0.000 0.926 52 T HN 0.211 nan 8.240 nan 0.000 0.459 53 P HA 0.374 nan 4.420 nan 0.000 0.274 53 P C -1.041 176.252 177.300 -0.012 0.000 1.231 53 P CA -0.364 62.714 63.100 -0.035 0.000 0.790 53 P CB 0.982 32.655 31.700 -0.045 0.000 0.951 54 V N 2.475 122.355 119.914 -0.057 0.000 2.733 54 V HA 0.360 4.480 4.120 0.000 0.000 0.306 54 V C -0.058 175.941 176.094 -0.159 0.000 1.084 54 V CA -0.624 61.612 62.300 -0.106 0.000 0.905 54 V CB 2.156 33.798 31.823 -0.301 0.000 1.010 54 V HN 0.546 nan 8.190 nan 0.000 0.424 55 K N 4.830 125.164 120.400 -0.111 0.000 2.274 55 K HA 0.684 5.004 4.320 0.000 0.000 0.262 55 K C -1.296 175.237 176.600 -0.110 0.000 0.961 55 K CA -0.605 55.602 56.287 -0.132 0.000 0.833 55 K CB 1.348 33.789 32.500 -0.097 0.000 1.102 55 K HN 0.691 nan 8.250 nan 0.000 0.436 56 I N 3.620 124.072 120.570 -0.198 0.000 2.388 56 I HA 0.129 4.299 4.170 0.000 0.000 0.281 56 I C -0.528 175.421 176.117 -0.281 0.000 1.046 56 I CA -0.512 60.629 61.300 -0.265 0.000 1.187 56 I CB 1.655 39.401 38.000 -0.423 0.000 1.351 56 I HN 0.468 nan 8.210 nan 0.000 0.472 57 S N 7.121 122.730 115.700 -0.153 0.000 2.430 57 S HA 0.520 4.990 4.470 0.000 0.000 0.289 57 S C -0.005 174.552 174.600 -0.071 0.000 1.143 57 S CA -0.542 57.595 58.200 -0.105 0.000 1.067 57 S CB 0.623 63.802 63.200 -0.036 0.000 0.964 57 S HN 0.363 nan 8.310 nan 0.000 0.485 58 L N 2.406 123.583 121.223 -0.077 0.000 2.357 58 L HA 0.379 4.719 4.340 0.000 0.000 0.273 58 L C 0.766 177.692 176.870 0.093 0.000 1.080 58 L CA -0.687 54.157 54.840 0.007 0.000 0.803 58 L CB 0.610 42.675 42.059 0.010 0.000 1.174 58 L HN 0.500 nan 8.230 nan 0.000 0.443 59 D N 2.446 122.917 120.400 0.117 0.000 2.688 59 D HA 0.031 4.671 4.640 0.000 0.000 0.228 59 D C -0.296 176.094 176.300 0.151 0.000 1.116 59 D CA -0.249 53.821 54.000 0.116 0.000 1.023 59 D CB -0.153 40.698 40.800 0.086 0.000 1.100 59 D HN 0.182 nan 8.370 nan 0.000 0.487 60 F N 2.239 122.213 119.950 0.039 0.000 2.518 60 F HA 0.190 4.717 4.527 0.000 0.000 0.359 60 F C -1.314 174.518 175.800 0.054 0.000 1.118 60 F CA -1.375 56.659 58.000 0.056 0.000 1.287 60 F CB 1.024 40.049 39.000 0.041 0.000 1.132 60 F HN 0.136 nan 8.300 nan 0.000 0.587 61 P HA 0.039 nan 4.420 nan 0.000 0.257 61 P C 1.109 178.249 177.300 -0.267 0.000 1.241 61 P CA 0.713 63.216 63.100 -0.995 0.000 0.816 61 P CB 0.146 31.190 31.700 -1.094 0.000 1.150 62 S N -0.937 114.703 115.700 -0.101 0.000 2.423 62 S HA -0.096 4.374 4.470 0.000 0.000 0.231 62 S C 0.867 175.513 174.600 0.078 0.000 1.014 62 S CA 0.249 58.459 58.200 0.017 0.000 0.965 62 S CB -0.573 62.630 63.200 0.004 0.000 0.785 62 S HN 0.289 nan 8.310 nan 0.000 0.495 63 E N 0.304 120.552 120.200 0.081 0.000 2.166 63 E HA 0.507 4.857 4.350 0.000 0.000 0.275 63 E C -1.347 175.356 176.600 0.171 0.000 0.941 63 E CA -1.101 55.326 56.400 0.045 0.000 0.784 63 E CB 0.904 30.646 29.700 0.069 0.000 1.115 63 E HN 0.564 nan 8.360 nan 0.000 0.399 64 Y N 1.491 121.862 120.300 0.118 0.000 2.588 64 Y HA 0.496 5.046 4.550 0.000 0.000 0.343 64 Y C -0.739 175.249 175.900 0.146 0.000 1.065 64 Y CA -1.428 56.755 58.100 0.138 0.000 1.038 64 Y CB 0.527 39.063 38.460 0.128 0.000 1.297 64 Y HN 0.292 nan 8.280 nan 0.000 0.467 65 I N 3.348 124.111 120.570 0.321 0.000 2.556 65 I HA 0.079 4.249 4.170 0.000 0.000 0.284 65 I C 0.653 176.962 176.117 0.320 0.000 1.114 65 I CA 0.430 61.902 61.300 0.286 0.000 1.418 65 I CB 0.918 39.103 38.000 0.309 0.000 1.394 65 I HN 0.853 nan 8.210 nan 0.000 0.552 66 M N 3.952 123.699 119.600 0.245 0.000 2.571 66 M HA 0.207 4.687 4.480 0.000 0.000 0.259 66 M C 0.405 176.820 176.300 0.190 0.000 1.205 66 M CA 0.510 55.943 55.300 0.221 0.000 1.138 66 M CB 0.588 33.279 32.600 0.151 0.000 1.329 66 M HN 0.595 nan 8.290 nan 0.000 0.503 67 E N 0.360 120.681 120.200 0.201 0.000 2.352 67 E HA 0.489 4.839 4.350 0.000 0.000 0.280 67 E C -1.795 174.939 176.600 0.224 0.000 0.930 67 E CA -0.572 55.935 56.400 0.178 0.000 0.765 67 E CB 2.874 32.639 29.700 0.109 0.000 1.219 67 E HN -0.124 nan 8.360 nan 0.000 0.434 68 V N 3.006 123.053 119.914 0.222 0.000 2.531 68 V HA 0.602 4.722 4.120 0.000 0.000 0.301 68 V C -0.534 175.613 176.094 0.089 0.000 1.034 68 V CA -0.376 62.064 62.300 0.234 0.000 0.865 68 V CB 1.505 33.610 31.823 0.469 0.000 0.995 68 V HN 0.774 nan 8.190 nan 0.000 0.424 69 S N 2.736 118.353 115.700 -0.139 0.000 2.651 69 S HA 1.044 5.514 4.470 0.000 0.000 0.279 69 S C -0.299 173.874 174.600 -0.711 0.000 1.148 69 S CA -0.154 57.764 58.200 -0.469 0.000 0.837 69 S CB 2.469 65.457 63.200 -0.353 0.000 1.138 69 S HN 1.577 nan 8.310 nan 0.000 0.478 70 G N -0.460 107.605 108.800 -1.225 0.000 2.325 70 G HA2 0.502 4.462 3.960 0.000 0.000 0.295 70 G HA3 0.502 4.462 3.960 0.000 0.000 0.295 70 G C -2.605 171.847 174.900 -0.747 0.000 1.274 70 G CA -0.693 43.942 45.100 -0.775 0.000 0.857 70 G HN 0.661 nan 8.290 nan 0.000 0.499 71 Y N -0.084 120.181 120.300 -0.059 0.000 2.512 71 Y HA 0.668 5.218 4.550 0.000 0.000 0.348 71 Y C 0.433 176.490 175.900 0.263 0.000 0.990 71 Y CA -0.275 57.888 58.100 0.105 0.000 1.033 71 Y CB 2.859 41.329 38.460 0.017 0.000 1.259 71 Y HN 0.729 nan 8.280 nan 0.000 0.461 72 T N -0.541 114.265 114.554 0.421 0.000 2.829 72 T HA 0.928 5.278 4.350 0.000 0.000 0.280 72 T C -0.071 174.753 174.700 0.206 0.000 0.999 72 T CA -0.551 61.724 62.100 0.290 0.000 0.983 72 T CB 1.823 70.831 68.868 0.234 0.000 0.968 72 T HN 0.944 nan 8.240 nan 0.000 0.446 73 G N 1.036 109.918 108.800 0.137 0.000 2.782 73 G HA2 0.486 4.446 3.960 0.000 0.000 0.304 73 G HA3 0.486 4.446 3.960 0.000 0.000 0.304 73 G C -1.680 173.251 174.900 0.053 0.000 1.315 73 G CA -1.060 44.091 45.100 0.084 0.000 0.791 73 G HN 0.857 nan 8.290 nan 0.000 0.519 74 N N -0.788 117.925 118.700 0.021 0.000 2.408 74 N HA 0.556 5.296 4.740 0.000 0.000 0.280 74 N C -1.355 174.132 175.510 -0.039 0.000 1.002 74 N CA -0.335 52.722 53.050 0.011 0.000 0.907 74 N CB 1.921 40.413 38.487 0.008 0.000 1.161 74 N HN 0.175 nan 8.380 nan 0.000 0.488 75 V N 2.369 122.255 119.914 -0.046 0.000 2.488 75 V HA 0.205 4.325 4.120 0.000 0.000 0.293 75 V C 0.321 176.435 176.094 0.034 0.000 1.027 75 V CA -0.581 61.622 62.300 -0.161 0.000 0.862 75 V CB 1.300 32.771 31.823 -0.587 0.000 1.008 75 V HN 0.878 nan 8.190 nan 0.000 0.428 76 S N 3.771 119.510 115.700 0.066 0.000 3.587 76 S HA -0.215 4.255 4.470 0.000 0.000 0.337 76 S C 1.477 176.078 174.600 0.002 0.000 1.119 76 S CA 1.687 59.975 58.200 0.147 0.000 0.976 76 S CB -1.152 62.292 63.200 0.406 0.000 0.922 76 S HN 2.330 nan 8.310 nan 0.000 0.503 77 G N -1.573 107.190 108.800 -0.062 0.000 2.176 77 G HA2 -0.320 3.640 3.960 0.000 0.000 0.253 77 G HA3 -0.320 3.640 3.960 0.000 0.000 0.253 77 G C -0.217 174.523 174.900 -0.267 0.000 0.979 77 G CA 0.398 45.377 45.100 -0.203 0.000 0.641 77 G HN 0.706 nan 8.290 nan 0.000 0.530 78 Y N -0.233 120.117 120.300 0.084 0.000 2.387 78 Y HA 0.593 5.143 4.550 0.000 0.000 0.336 78 Y C 0.647 176.597 175.900 0.083 0.000 1.067 78 Y CA -1.036 57.129 58.100 0.108 0.000 1.114 78 Y CB 2.017 40.592 38.460 0.192 0.000 1.208 78 Y HN 0.038 nan 8.280 nan 0.000 0.458 79 V N 5.266 125.328 119.914 0.247 0.000 2.432 79 V HA 0.476 4.596 4.120 0.000 0.000 0.271 79 V C -0.006 176.207 176.094 0.199 0.000 1.046 79 V CA -0.338 62.065 62.300 0.171 0.000 0.945 79 V CB 0.450 32.354 31.823 0.135 0.000 0.992 79 V HN 0.656 nan 8.190 nan 0.000 0.471 80 V N 3.420 123.430 119.914 0.161 0.000 3.165 80 V HA 0.656 4.776 4.120 0.000 0.000 0.309 80 V C -0.512 175.675 176.094 0.155 0.000 1.267 80 V CA -0.937 61.464 62.300 0.167 0.000 1.067 80 V CB 2.185 34.115 31.823 0.179 0.000 1.082 80 V HN 0.304 nan 8.190 nan 0.000 0.451 81 V N 2.323 122.334 119.914 0.162 0.000 2.339 81 V HA 0.391 4.511 4.120 0.000 0.000 0.261 81 V C 1.414 177.593 176.094 0.142 0.000 1.058 81 V CA -0.110 62.304 62.300 0.189 0.000 0.897 81 V CB -0.011 31.902 31.823 0.149 0.000 1.052 81 V HN 0.892 nan 8.190 nan 0.000 0.480 82 R N 2.137 122.725 120.500 0.148 0.000 2.161 82 R HA 0.124 4.464 4.340 0.000 0.000 0.213 82 R C 0.862 177.230 176.300 0.113 0.000 1.055 82 R CA 0.525 56.679 56.100 0.089 0.000 0.996 82 R CB 0.306 30.637 30.300 0.051 0.000 0.901 82 R HN 0.579 nan 8.270 nan 0.000 0.456 83 S N -0.215 115.580 115.700 0.157 0.000 2.564 83 S HA 0.581 5.051 4.470 0.000 0.000 0.274 83 S C -1.971 172.669 174.600 0.066 0.000 1.124 83 S CA -0.756 57.511 58.200 0.110 0.000 0.869 83 S CB 1.428 64.712 63.200 0.141 0.000 1.105 83 S HN -0.022 nan 8.310 nan 0.000 0.472 84 L N 2.317 123.533 121.223 -0.010 0.000 2.482 84 L HA 0.730 5.070 4.340 0.000 0.000 0.263 84 L C -0.857 175.889 176.870 -0.207 0.000 0.957 84 L CA 0.126 54.887 54.840 -0.132 0.000 0.836 84 L CB 2.189 44.172 42.059 -0.127 0.000 1.324 84 L HN 0.820 nan 8.230 nan 0.000 0.406 85 T N 3.453 117.780 114.554 -0.377 0.000 2.921 85 T HA 0.628 4.978 4.350 0.000 0.000 0.297 85 T C -1.266 173.217 174.700 -0.362 0.000 1.013 85 T CA -0.193 61.728 62.100 -0.299 0.000 0.990 85 T CB 0.855 69.600 68.868 -0.206 0.000 1.023 85 T HN 0.114 nan 8.240 nan 0.000 0.447 86 F N 2.568 122.632 119.950 0.191 0.000 2.427 86 F HA 0.513 5.040 4.527 0.000 0.000 0.348 86 F C 0.405 176.361 175.800 0.259 0.000 1.125 86 F CA -1.049 57.090 58.000 0.231 0.000 0.989 86 F CB 1.532 40.671 39.000 0.232 0.000 1.165 86 F HN 0.244 nan 8.300 nan 0.000 0.442 87 K N 3.065 123.656 120.400 0.319 0.000 2.293 87 K HA 0.499 4.819 4.320 0.000 0.000 0.267 87 K C -0.008 176.727 176.600 0.225 0.000 1.010 87 K CA -0.327 56.097 56.287 0.228 0.000 0.875 87 K CB 1.016 33.586 32.500 0.117 0.000 1.106 87 K HN 0.787 nan 8.250 nan 0.000 0.450 88 T N -0.136 114.550 114.554 0.221 0.000 2.893 88 T HA 0.167 4.517 4.350 0.000 0.000 0.279 88 T C 1.114 175.813 174.700 -0.001 0.000 0.991 88 T CA -0.674 61.499 62.100 0.123 0.000 0.950 88 T CB 0.696 69.667 68.868 0.173 0.000 1.223 88 T HN 0.661 nan 8.240 nan 0.000 0.585 89 N N -0.214 118.387 118.700 -0.166 0.000 2.521 89 N HA 0.012 4.752 4.740 0.000 0.000 0.188 89 N C 0.859 176.310 175.510 -0.099 0.000 1.146 89 N CA 0.239 53.175 53.050 -0.190 0.000 0.893 89 N CB -0.043 38.187 38.487 -0.429 0.000 0.975 89 N HN 0.653 nan 8.380 nan 0.000 0.451 90 K N -0.885 119.488 120.400 -0.045 0.000 2.474 90 K HA 0.241 4.561 4.320 0.000 0.000 0.204 90 K C 0.074 176.661 176.600 -0.022 0.000 1.220 90 K CA 0.062 56.338 56.287 -0.018 0.000 0.966 90 K CB 1.277 33.781 32.500 0.008 0.000 1.049 90 K HN 0.011 nan 8.250 nan 0.000 0.554 91 K N 0.233 120.627 120.400 -0.011 0.000 2.607 91 K HA 0.230 4.550 4.320 0.000 0.000 0.287 91 K C -1.720 174.792 176.600 -0.148 0.000 0.996 91 K CA -0.418 55.786 56.287 -0.139 0.000 0.876 91 K CB 2.325 34.655 32.500 -0.283 0.000 1.496 91 K HN -0.208 nan 8.250 nan 0.000 0.415 92 T N 2.016 116.416 114.554 -0.256 0.000 2.779 92 T HA 0.453 4.803 4.350 0.000 0.000 0.280 92 T C -1.507 173.043 174.700 -0.250 0.000 0.987 92 T CA -0.324 61.705 62.100 -0.119 0.000 0.966 92 T CB 0.218 69.034 68.868 -0.086 0.000 0.933 92 T HN 0.278 nan 8.240 nan 0.000 0.442 93 Y N 1.997 122.340 120.300 0.073 0.000 2.356 93 Y HA 0.630 5.180 4.550 0.000 0.000 0.334 93 Y C 0.943 176.763 175.900 -0.133 0.000 0.958 93 Y CA -0.221 57.948 58.100 0.114 0.000 1.196 93 Y CB 1.366 40.029 38.460 0.337 0.000 1.137 93 Y HN 1.079 nan 8.280 nan 0.000 0.485 94 G N 3.442 111.929 108.800 -0.522 0.000 2.331 94 G HA2 -0.031 3.929 3.960 0.000 0.000 0.479 94 G HA3 -0.031 3.929 3.960 0.000 0.000 0.479 94 G C -3.033 171.546 174.900 -0.536 0.000 1.262 94 G CA -1.381 43.055 45.100 -1.106 0.000 1.029 94 G HN 0.455 nan 8.290 nan 0.000 0.487 95 P HA 0.504 nan 4.420 nan 0.000 0.272 95 P C -1.479 175.449 177.300 -0.620 0.000 1.223 95 P CA 0.145 62.983 63.100 -0.436 0.000 0.784 95 P CB 0.475 32.055 31.700 -0.199 0.000 0.923 96 Y N 0.098 120.249 120.300 -0.248 0.000 2.376 96 Y HA 0.555 5.105 4.550 0.000 0.000 0.340 96 Y C 1.211 176.862 175.900 -0.416 0.000 0.965 96 Y CA 0.511 58.281 58.100 -0.549 0.000 1.078 96 Y CB 1.828 39.989 38.460 -0.498 0.000 1.193 96 Y HN 0.946 nan 8.280 nan 0.000 0.452 97 G N 0.468 109.077 108.800 -0.318 0.000 2.472 97 G HA2 -0.077 3.883 3.960 0.000 0.000 0.205 97 G HA3 -0.077 3.883 3.960 0.000 0.000 0.205 97 G C -1.797 173.136 174.900 0.056 0.000 1.270 97 G CA -0.785 44.368 45.100 0.088 0.000 0.974 97 G HN 0.575 nan 8.290 nan 0.000 0.542 98 V N 1.494 121.436 119.914 0.047 0.000 2.350 98 V HA 0.534 4.654 4.120 0.000 0.000 0.276 98 V C 1.138 177.160 176.094 -0.120 0.000 1.028 98 V CA 0.454 62.737 62.300 -0.029 0.000 0.860 98 V CB 1.109 32.912 31.823 -0.033 0.000 0.990 98 V HN 1.434 nan 8.190 nan 0.000 0.453 99 T N 0.912 115.332 114.554 -0.223 0.000 4.098 99 T HA 0.364 4.714 4.350 0.000 0.000 0.291 99 T C 0.088 174.241 174.700 -0.913 0.000 1.440 99 T CA -0.206 61.560 62.100 -0.558 0.000 1.164 99 T CB 0.021 68.680 68.868 -0.348 0.000 1.313 99 T HN 0.507 nan 8.240 nan 0.000 0.951 100 S N 0.794 116.062 115.700 -0.720 0.000 2.536 100 S HA 0.818 5.288 4.470 0.000 0.000 0.271 100 S C 0.178 174.654 174.600 -0.205 0.000 1.134 100 S CA 0.408 58.330 58.200 -0.464 0.000 0.897 100 S CB 1.179 64.243 63.200 -0.227 0.000 1.094 100 S HN 1.447 nan 8.310 nan 0.000 0.473 101 G N 2.113 110.888 108.800 -0.043 0.000 2.301 101 G HA2 0.045 4.006 3.960 0.000 0.000 0.194 101 G HA3 0.045 4.006 3.960 0.000 0.000 0.194 101 G C -0.641 174.424 174.900 0.276 0.000 1.266 101 G CA -0.094 45.082 45.100 0.128 0.000 1.210 101 G HN 1.409 nan 8.290 nan 0.000 0.524 102 T N 1.536 116.259 114.554 0.282 0.000 2.795 102 T HA 0.723 5.073 4.350 0.000 0.000 0.282 102 T C -2.520 172.300 174.700 0.200 0.000 0.980 102 T CA -1.162 61.074 62.100 0.227 0.000 1.012 102 T CB 2.422 71.375 68.868 0.143 0.000 0.936 102 T HN 0.606 nan 8.240 nan 0.000 0.457 103 P HA 0.530 nan 4.420 nan 0.000 0.279 103 P C -1.102 176.122 177.300 -0.126 0.000 1.252 103 P CA -0.589 62.237 63.100 -0.456 0.000 0.811 103 P CB 0.689 32.014 31.700 -0.625 0.000 1.035 104 F N -0.849 118.959 119.950 -0.237 0.000 2.654 104 F HA 0.635 5.162 4.527 0.000 0.000 0.308 104 F C -1.497 174.245 175.800 -0.097 0.000 1.108 104 F CA -0.993 56.941 58.000 -0.110 0.000 0.957 104 F CB 1.756 40.730 39.000 -0.043 0.000 1.309 104 F HN 0.499 nan 8.300 nan 0.000 0.446 105 N N 2.132 120.880 118.700 0.080 0.000 2.504 105 N HA 0.578 5.319 4.740 0.000 0.000 0.268 105 N C -2.587 173.003 175.510 0.133 0.000 1.184 105 N CA -0.926 52.131 53.050 0.012 0.000 0.875 105 N CB 2.699 41.130 38.487 -0.093 0.000 1.630 105 N HN 0.911 nan 8.380 nan 0.000 0.486 106 L N 1.567 122.881 121.223 0.150 0.000 2.401 106 L HA 0.601 4.941 4.340 0.000 0.000 0.263 106 L C -2.959 173.982 176.870 0.119 0.000 1.004 106 L CA -1.412 53.511 54.840 0.137 0.000 0.881 106 L CB 1.403 43.564 42.059 0.170 0.000 1.219 106 L HN 0.489 nan 8.230 nan 0.000 0.441 107 P HA 0.477 nan 4.420 nan 0.000 0.288 107 P C -1.018 176.333 177.300 0.086 0.000 1.267 107 P CA -0.138 63.012 63.100 0.083 0.000 0.815 107 P CB 1.273 33.006 31.700 0.056 0.000 0.989 108 I N 2.291 122.922 120.570 0.102 0.000 2.411 108 I HA 0.240 4.410 4.170 0.000 0.000 0.284 108 I C 1.164 177.335 176.117 0.091 0.000 1.012 108 I CA -0.314 61.043 61.300 0.095 0.000 1.119 108 I CB 1.872 39.943 38.000 0.117 0.000 1.261 108 I HN 0.339 nan 8.210 nan 0.000 0.448 109 E N 3.325 123.565 120.200 0.066 0.000 2.112 109 E HA -0.008 4.342 4.350 0.000 0.000 0.190 109 E C 0.464 177.098 176.600 0.057 0.000 0.979 109 E CA 0.753 57.189 56.400 0.060 0.000 0.814 109 E CB 0.306 30.032 29.700 0.042 0.000 0.762 109 E HN 0.473 nan 8.360 nan 0.000 0.460 110 N N -0.421 118.305 118.700 0.044 0.000 2.478 110 N HA 0.323 5.063 4.740 0.000 0.000 0.291 110 N C -0.901 174.621 175.510 0.020 0.000 1.090 110 N CA 0.419 53.486 53.050 0.027 0.000 0.911 110 N CB 1.864 40.362 38.487 0.017 0.000 1.546 110 N HN 0.190 nan 8.380 nan 0.000 0.500 111 G N 1.336 110.139 108.800 0.005 0.000 2.347 111 G HA2 0.157 4.117 3.960 0.000 0.000 0.477 111 G HA3 0.157 4.117 3.960 0.000 0.000 0.477 111 G C -2.123 172.783 174.900 0.010 0.000 1.349 111 G CA -0.865 44.238 45.100 0.006 0.000 1.000 111 G HN 0.470 nan 8.290 nan 0.000 0.605 112 L N -0.421 120.818 121.223 0.027 0.000 2.393 112 L HA 0.630 4.970 4.340 0.000 0.000 0.260 112 L C 0.034 176.955 176.870 0.084 0.000 1.002 112 L CA -1.055 53.818 54.840 0.056 0.000 0.818 112 L CB 2.415 44.496 42.059 0.038 0.000 1.369 112 L HN 0.545 nan 8.230 nan 0.000 0.412 113 I N 2.395 123.033 120.570 0.114 0.000 2.352 113 I HA 0.103 4.273 4.170 0.000 0.000 0.290 113 I C 0.789 176.966 176.117 0.101 0.000 1.036 113 I CA -0.206 61.142 61.300 0.079 0.000 1.336 113 I CB 1.339 39.388 38.000 0.083 0.000 1.407 113 I HN 0.452 nan 8.210 nan 0.000 0.497 114 V N 2.414 122.387 119.914 0.099 0.000 3.346 114 V HA 0.669 4.789 4.120 0.000 0.000 0.309 114 V C 0.380 176.570 176.094 0.160 0.000 1.457 114 V CA -0.027 62.364 62.300 0.153 0.000 1.069 114 V CB 0.038 31.922 31.823 0.101 0.000 0.944 114 V HN 0.834 nan 8.190 nan 0.000 0.449 115 G N -0.330 108.533 108.800 0.105 0.000 2.519 115 G HA2 0.586 4.546 3.960 0.000 0.000 0.292 115 G HA3 0.586 4.546 3.960 0.000 0.000 0.292 115 G C -1.925 173.061 174.900 0.143 0.000 1.507 115 G CA -0.572 44.609 45.100 0.137 0.000 0.806 115 G HN 0.061 nan 8.290 nan 0.000 0.523 116 F N 0.321 120.661 119.950 0.651 0.000 2.588 116 F HA 0.805 5.332 4.527 0.000 0.000 0.314 116 F C 0.323 176.433 175.800 0.517 0.000 1.069 116 F CA -0.648 57.745 58.000 0.655 0.000 0.931 116 F CB 3.059 42.555 39.000 0.826 0.000 1.260 116 F HN 0.683 nan 8.300 nan 0.000 0.465 117 K N 0.789 121.431 120.400 0.404 0.000 2.551 117 K HA 0.936 5.256 4.320 0.000 0.000 0.269 117 K C -0.948 175.315 176.600 -0.562 0.000 0.949 117 K CA -0.974 55.178 56.287 -0.225 0.000 0.849 117 K CB 2.527 35.036 32.500 0.016 0.000 1.411 117 K HN 0.868 nan 8.250 nan 0.000 0.432 118 G N 0.120 108.117 108.800 -1.338 0.000 2.435 118 G HA2 0.416 4.376 3.960 0.000 0.000 0.228 118 G HA3 0.416 4.376 3.960 0.000 0.000 0.228 118 G C -1.667 172.731 174.900 -0.837 0.000 1.198 118 G CA -0.169 44.464 45.100 -0.779 0.000 0.948 118 G HN 0.742 nan 8.290 nan 0.000 0.487 119 S N -1.046 114.259 115.700 -0.658 0.000 2.533 119 S HA 0.755 5.225 4.470 0.000 0.000 0.271 119 S C -1.625 172.860 174.600 -0.192 0.000 1.143 119 S CA -0.639 57.317 58.200 -0.407 0.000 0.891 119 S CB 1.212 63.937 63.200 -0.791 0.000 1.105 119 S HN 0.761 nan 8.310 nan 0.000 0.468 120 I N 3.643 124.144 120.570 -0.115 0.000 2.512 120 I HA 0.500 4.670 4.170 0.000 0.000 0.287 120 I C 0.764 176.563 176.117 -0.529 0.000 1.069 120 I CA -0.719 60.443 61.300 -0.231 0.000 1.056 120 I CB 1.969 39.858 38.000 -0.184 0.000 1.229 120 I HN 0.804 nan 8.210 nan 0.000 0.429 121 G N 3.468 111.887 108.800 -0.634 0.000 2.930 121 G HA2 0.067 4.027 3.960 0.000 0.000 0.209 121 G HA3 0.067 4.027 3.960 0.000 0.000 0.209 121 G C 0.366 174.681 174.900 -0.975 0.000 2.018 121 G CA 0.450 44.847 45.100 -1.173 0.000 0.751 121 G HN 0.427 nan 8.290 nan 0.000 0.770 122 Y N -0.527 119.299 120.300 -0.790 0.000 2.420 122 Y HA 0.276 4.826 4.550 0.000 0.000 0.292 122 Y C 0.725 176.014 175.900 -1.018 0.000 1.119 122 Y CA -0.530 57.014 58.100 -0.927 0.000 1.229 122 Y CB 0.241 37.886 38.460 -1.358 0.000 1.026 122 Y HN 0.170 nan 8.280 nan 0.000 0.554 123 W N -1.656 119.644 121.300 -0.000 0.000 3.040 123 W HA 0.356 5.016 4.660 0.000 0.000 0.344 123 W C -1.060 175.381 176.519 -0.130 0.000 1.201 123 W CA -1.711 55.612 57.345 -0.037 0.000 1.119 123 W CB 0.658 30.161 29.460 0.073 0.000 1.478 123 W HN -0.480 nan 8.180 nan 0.000 0.586 124 L N 3.003 124.306 121.223 0.133 0.000 2.485 124 L HA 0.079 4.419 4.340 0.000 0.000 0.279 124 L C 1.071 177.970 176.870 0.048 0.000 1.124 124 L CA 0.879 55.723 54.840 0.007 0.000 0.888 124 L CB -0.325 41.703 42.059 -0.052 0.000 1.217 124 L HN 0.240 nan 8.230 nan 0.000 0.464 125 D N 4.446 124.821 120.400 -0.043 0.000 2.097 125 D HA -0.106 4.534 4.640 0.000 0.000 0.197 125 D C -0.229 176.143 176.300 0.120 0.000 0.984 125 D CA 1.975 55.985 54.000 0.017 0.000 0.826 125 D CB 0.025 40.780 40.800 -0.076 0.000 0.973 125 D HN 0.619 nan 8.370 nan 0.000 0.460 126 Y N -1.438 118.927 120.300 0.108 0.000 2.741 126 Y HA 0.473 5.023 4.550 0.000 0.000 0.339 126 Y C -1.559 174.462 175.900 0.202 0.000 1.226 126 Y CA -2.142 56.032 58.100 0.123 0.000 1.072 126 Y CB 0.520 38.988 38.460 0.013 0.000 1.331 126 Y HN -0.114 nan 8.280 nan 0.000 0.453 127 F N -1.041 119.001 119.950 0.153 0.000 2.693 127 F HA 0.912 5.439 4.527 0.000 0.000 0.309 127 F C -1.547 174.290 175.800 0.062 0.000 1.129 127 F CA -1.292 56.746 58.000 0.064 0.000 0.948 127 F CB 1.558 40.550 39.000 -0.013 0.000 1.315 127 F HN 0.617 nan 8.300 nan 0.000 0.447 128 S N 1.736 117.372 115.700 -0.107 0.000 2.661 128 S HA 0.858 5.328 4.470 0.000 0.000 0.285 128 S C -1.153 173.421 174.600 -0.044 0.000 1.138 128 S CA -0.948 57.100 58.200 -0.253 0.000 0.855 128 S CB 2.057 65.129 63.200 -0.214 0.000 1.136 128 S HN 0.697 nan 8.310 nan 0.000 0.484 129 M N 1.562 121.085 119.600 -0.128 0.000 2.457 129 M HA 0.465 4.945 4.480 0.000 0.000 0.300 129 M C -1.849 174.389 176.300 -0.103 0.000 1.141 129 M CA -0.511 54.751 55.300 -0.064 0.000 0.901 129 M CB 1.777 34.349 32.600 -0.048 0.000 1.687 129 M HN 0.586 nan 8.290 nan 0.000 0.449 130 Y N 2.278 122.510 120.300 -0.114 0.000 2.336 130 Y HA 0.480 5.030 4.550 0.000 0.000 0.335 130 Y C -0.550 175.314 175.900 -0.059 0.000 1.046 130 Y CA -0.386 57.672 58.100 -0.070 0.000 1.198 130 Y CB 0.606 39.035 38.460 -0.051 0.000 1.182 130 Y HN 0.391 nan 8.280 nan 0.000 0.502 131 L N 2.515 123.785 121.223 0.078 0.000 2.334 131 L HA 0.726 5.066 4.340 0.000 0.000 0.273 131 L C -0.051 176.850 176.870 0.053 0.000 1.013 131 L CA -0.388 54.484 54.840 0.054 0.000 0.816 131 L CB 1.920 43.992 42.059 0.021 0.000 1.278 131 L HN 0.655 nan 8.230 nan 0.000 0.431 132 S N 1.192 116.919 115.700 0.044 0.000 2.636 132 S HA 0.736 5.206 4.470 0.000 0.000 0.268 132 S C -1.262 173.348 174.600 0.018 0.000 1.159 132 S CA -0.634 57.584 58.200 0.030 0.000 0.815 132 S CB 0.625 63.846 63.200 0.035 0.000 1.130 132 S HN 0.432 nan 8.310 nan 0.000 0.471 133 L N 0.000 121.228 121.223 0.008 0.000 2.949 133 L HA 0.000 4.340 4.340 0.000 0.000 0.249 133 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 133 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502