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 1jbz_1_A DATA FIRST_RESID 4 DATA SEQUENCE GEELFTGVVP ILVELDGDVN GHKFSVSGEG EGDATYGKLT LKFICTTGKL DATA SEQUENCE PVPWPTLVTT FXXXVQCFSR YPDHMKRHDF FKSAMPEGYV QERTIFFKDD DATA SEQUENCE GNYKTRAEVK FEGDTLVNRI ELKGIDFKED GNILGHKLEY NYNSGNVYIM DATA SEQUENCE ADKQKNGIKV NFKIRHNIED GSVQLADHYQ QNTPIGDGPV LLPDNHYLSC DATA SEQUENCE QSALSKDPNE KRDHMVLLEF VTAAGI 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 4 G C 0.000 175.020 174.900 0.200 0.000 0.946 4 G CA 0.000 45.151 45.100 0.085 0.000 0.502 5 E N 1.222 121.497 120.200 0.124 0.000 2.160 5 E HA -0.161 4.187 4.350 -0.002 0.000 0.195 5 E C 1.960 178.661 176.600 0.169 0.000 0.991 5 E CA 1.706 58.197 56.400 0.152 0.000 0.810 5 E CB -0.005 29.708 29.700 0.023 0.000 0.742 5 E HN 0.326 nan 8.360 nan 0.000 0.466 6 E N 0.158 120.400 120.200 0.071 0.000 2.204 6 E HA -0.112 4.237 4.350 -0.002 0.000 0.195 6 E C 2.017 178.602 176.600 -0.025 0.000 0.990 6 E CA 0.903 57.314 56.400 0.019 0.000 0.821 6 E CB -0.290 29.395 29.700 -0.025 0.000 0.750 6 E HN 0.466 nan 8.360 nan 0.000 0.477 7 L N -1.151 120.024 121.223 -0.080 0.000 2.376 7 L HA 0.067 4.406 4.340 -0.002 0.000 0.219 7 L C 1.351 177.976 176.870 -0.409 0.000 1.133 7 L CA 0.876 55.498 54.840 -0.363 0.000 0.816 7 L CB -0.112 41.535 42.059 -0.686 0.000 0.933 7 L HN 0.277 nan 8.230 nan 0.000 0.449 8 F N -1.321 118.652 119.950 0.037 0.000 2.639 8 F HA 0.028 4.554 4.527 -0.002 0.000 0.302 8 F C 2.314 178.166 175.800 0.086 0.000 1.097 8 F CA 0.287 58.338 58.000 0.085 0.000 1.294 8 F CB -0.314 38.702 39.000 0.026 0.000 1.027 8 F HN 0.026 nan 8.300 nan 0.000 0.550 9 T N -2.667 111.978 114.554 0.151 0.000 2.962 9 T HA 0.140 4.489 4.350 -0.002 0.000 0.270 9 T C 1.288 176.061 174.700 0.121 0.000 1.088 9 T CA 0.984 63.152 62.100 0.114 0.000 1.127 9 T CB -0.328 68.577 68.868 0.063 0.000 0.883 9 T HN 0.217 nan 8.240 nan 0.000 0.493 10 G N 0.343 109.219 108.800 0.127 0.000 3.217 10 G HA2 0.565 4.524 3.960 -0.002 0.000 0.213 10 G HA3 0.565 4.524 3.960 -0.002 0.000 0.213 10 G C -1.123 173.884 174.900 0.177 0.000 1.294 10 G CA -0.695 44.486 45.100 0.135 0.000 0.987 10 G HN 0.227 nan 8.290 nan 0.000 0.584 11 V N 0.389 120.388 119.914 0.142 0.000 2.488 11 V HA 0.395 4.514 4.120 -0.002 0.000 0.277 11 V C -0.108 176.063 176.094 0.129 0.000 1.046 11 V CA -0.293 62.086 62.300 0.132 0.000 0.986 11 V CB 0.997 32.866 31.823 0.077 0.000 0.989 11 V HN 0.362 nan 8.190 nan 0.000 0.475 12 V N 7.774 127.793 119.914 0.174 0.000 2.495 12 V HA 0.414 4.533 4.120 -0.002 0.000 0.298 12 V C -2.274 173.873 176.094 0.088 0.000 1.031 12 V CA -1.980 60.436 62.300 0.194 0.000 0.871 12 V CB 2.023 34.084 31.823 0.397 0.000 0.988 12 V HN 0.728 nan 8.190 nan 0.000 0.432 13 P HA 0.442 nan 4.420 nan 0.000 0.274 13 P C -0.831 176.461 177.300 -0.014 0.000 1.231 13 P CA -0.023 63.071 63.100 -0.009 0.000 0.790 13 P CB 0.853 32.554 31.700 0.001 0.000 0.951 14 I N 1.562 122.088 120.570 -0.074 0.000 2.647 14 I HA 0.418 4.587 4.170 -0.002 0.000 0.295 14 I C -0.419 175.654 176.117 -0.073 0.000 1.078 14 I CA -0.846 60.418 61.300 -0.060 0.000 1.048 14 I CB 1.990 39.917 38.000 -0.120 0.000 1.239 14 I HN 0.046 nan 8.210 nan 0.000 0.421 15 L N 5.617 126.816 121.223 -0.040 0.000 2.386 15 L HA 0.713 5.052 4.340 -0.002 0.000 0.271 15 L C -1.153 175.719 176.870 0.003 0.000 0.993 15 L CA -0.938 53.879 54.840 -0.040 0.000 0.819 15 L CB 2.398 44.443 42.059 -0.023 0.000 1.294 15 L HN 0.225 nan 8.230 nan 0.000 0.414 16 V N 1.932 121.856 119.914 0.016 0.000 2.638 16 V HA 0.527 4.645 4.120 -0.002 0.000 0.306 16 V C -0.754 175.399 176.094 0.097 0.000 1.052 16 V CA -0.665 61.697 62.300 0.104 0.000 0.885 16 V CB 2.273 34.232 31.823 0.227 0.000 0.999 16 V HN 0.627 nan 8.190 nan 0.000 0.424 17 E N 4.030 124.297 120.200 0.112 0.000 2.246 17 E HA 0.587 4.935 4.350 -0.002 0.000 0.266 17 E C -1.402 175.271 176.600 0.121 0.000 0.880 17 E CA -0.470 55.989 56.400 0.099 0.000 0.762 17 E CB 3.132 32.867 29.700 0.058 0.000 1.180 17 E HN 0.629 nan 8.360 nan 0.000 0.416 18 L N 2.198 123.503 121.223 0.138 0.000 2.408 18 L HA 0.536 4.875 4.340 -0.002 0.000 0.268 18 L C -1.365 175.493 176.870 -0.019 0.000 0.986 18 L CA -0.582 54.322 54.840 0.106 0.000 0.820 18 L CB 1.816 44.037 42.059 0.270 0.000 1.303 18 L HN 0.213 nan 8.230 nan 0.000 0.411 19 D N 3.412 123.742 120.400 -0.117 0.000 2.391 19 D HA 0.681 5.319 4.640 -0.002 0.000 0.245 19 D C -0.427 175.625 176.300 -0.414 0.000 1.069 19 D CA -0.004 53.855 54.000 -0.234 0.000 0.831 19 D CB 2.211 42.928 40.800 -0.139 0.000 1.204 19 D HN 0.763 nan 8.370 nan 0.000 0.503 20 G N 0.559 108.870 108.800 -0.814 0.000 2.574 20 G HA2 0.506 4.465 3.960 -0.002 0.000 0.299 20 G HA3 0.506 4.465 3.960 -0.002 0.000 0.299 20 G C -1.533 172.947 174.900 -0.700 0.000 1.298 20 G CA -0.525 43.976 45.100 -0.998 0.000 0.952 20 G HN 0.290 nan 8.290 nan 0.000 0.477 21 D N 0.345 120.565 120.400 -0.300 0.000 2.616 21 D HA 0.382 5.020 4.640 -0.002 0.000 0.238 21 D C -1.323 175.020 176.300 0.072 0.000 1.354 21 D CA -0.281 53.691 54.000 -0.046 0.000 0.970 21 D CB 1.909 42.682 40.800 -0.045 0.000 1.369 21 D HN 0.194 nan 8.370 nan 0.000 0.585 22 V N 4.719 124.751 119.914 0.196 0.000 2.376 22 V HA 0.309 4.428 4.120 -0.002 0.000 0.287 22 V C 0.242 176.479 176.094 0.238 0.000 1.015 22 V CA -0.767 61.638 62.300 0.176 0.000 0.834 22 V CB 1.067 32.907 31.823 0.029 0.000 1.001 22 V HN 0.685 nan 8.190 nan 0.000 0.428 23 N N 4.181 123.023 118.700 0.236 0.000 2.708 23 N HA -0.219 4.520 4.740 -0.002 0.000 0.249 23 N C 1.166 176.718 175.510 0.071 0.000 1.097 23 N CA 1.860 55.029 53.050 0.198 0.000 0.710 23 N CB -1.041 37.606 38.487 0.266 0.000 1.032 23 N HN 1.427 nan 8.380 nan 0.000 0.551 24 G N -2.088 106.742 108.800 0.050 0.000 2.199 24 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.254 24 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.254 24 G C -0.263 174.587 174.900 -0.084 0.000 0.982 24 G CA 0.325 45.397 45.100 -0.047 0.000 0.632 24 G HN 0.654 nan 8.290 nan 0.000 0.529 25 H N 1.623 120.731 119.070 0.063 0.000 2.782 25 H HA 0.341 4.896 4.556 -0.002 0.000 0.285 25 H C 0.436 175.861 175.328 0.163 0.000 1.093 25 H CA 0.158 56.255 56.048 0.081 0.000 1.410 25 H CB 0.663 30.453 29.762 0.047 0.000 1.439 25 H HN 0.339 nan 8.280 nan 0.000 0.469 26 K N 3.853 124.380 120.400 0.211 0.000 2.118 26 K HA 0.425 4.744 4.320 -0.002 0.000 0.267 26 K C -0.470 176.286 176.600 0.260 0.000 0.991 26 K CA -0.454 55.919 56.287 0.143 0.000 0.916 26 K CB 1.316 33.835 32.500 0.032 0.000 1.041 26 K HN 0.407 nan 8.250 nan 0.000 0.455 27 F N -2.532 117.410 119.950 -0.013 0.000 2.773 27 F HA 0.552 5.077 4.527 -0.002 0.000 0.314 27 F C -1.227 174.571 175.800 -0.003 0.000 1.160 27 F CA -1.007 56.985 58.000 -0.014 0.000 0.920 27 F CB 1.226 40.196 39.000 -0.050 0.000 1.323 27 F HN 0.285 nan 8.300 nan 0.000 0.457 28 S N 0.510 116.303 115.700 0.154 0.000 2.569 28 S HA 0.879 5.348 4.470 -0.002 0.000 0.280 28 S C -1.532 173.208 174.600 0.232 0.000 1.111 28 S CA -0.786 57.459 58.200 0.074 0.000 0.887 28 S CB 2.252 65.481 63.200 0.048 0.000 1.095 28 S HN 0.671 nan 8.310 nan 0.000 0.476 29 V N 1.605 121.658 119.914 0.231 0.000 2.841 29 V HA 0.642 4.761 4.120 -0.002 0.000 0.310 29 V C -0.658 175.559 176.094 0.205 0.000 1.090 29 V CA -0.606 61.874 62.300 0.301 0.000 0.930 29 V CB 2.281 34.371 31.823 0.446 0.000 1.014 29 V HN 0.857 nan 8.190 nan 0.000 0.425 30 S N 1.826 117.632 115.700 0.177 0.000 2.482 30 S HA 0.876 5.345 4.470 -0.002 0.000 0.303 30 S C 0.098 174.726 174.600 0.046 0.000 1.091 30 S CA -0.442 57.815 58.200 0.095 0.000 1.057 30 S CB 1.849 65.084 63.200 0.057 0.000 1.031 30 S HN 1.173 nan 8.310 nan 0.000 0.485 31 G N 1.487 110.261 108.800 -0.044 0.000 2.612 31 G HA2 0.731 4.690 3.960 -0.002 0.000 0.298 31 G HA3 0.731 4.690 3.960 -0.002 0.000 0.298 31 G C -1.653 173.051 174.900 -0.326 0.000 1.336 31 G CA -0.690 44.199 45.100 -0.352 0.000 0.953 31 G HN 0.581 nan 8.290 nan 0.000 0.482 32 E N -0.779 119.167 120.200 -0.422 0.000 2.390 32 E HA 0.697 5.045 4.350 -0.002 0.000 0.277 32 E C -0.076 176.332 176.600 -0.319 0.000 0.939 32 E CA -0.723 55.508 56.400 -0.281 0.000 0.769 32 E CB 2.730 32.318 29.700 -0.187 0.000 1.251 32 E HN 0.975 nan 8.360 nan 0.000 0.450 33 G N 1.166 109.823 108.800 -0.238 0.000 2.435 33 G HA2 0.378 4.337 3.960 -0.002 0.000 0.228 33 G HA3 0.378 4.337 3.960 -0.002 0.000 0.228 33 G C -1.661 173.125 174.900 -0.191 0.000 1.198 33 G CA -0.498 44.467 45.100 -0.225 0.000 0.948 33 G HN 0.607 nan 8.290 nan 0.000 0.487 34 E N -1.403 118.665 120.200 -0.220 0.000 2.412 34 E HA 0.630 4.979 4.350 -0.002 0.000 0.279 34 E C -0.587 175.798 176.600 -0.360 0.000 0.984 34 E CA -0.864 55.399 56.400 -0.229 0.000 0.788 34 E CB 1.815 31.438 29.700 -0.128 0.000 1.277 34 E HN 1.240 nan 8.360 nan 0.000 0.455 35 G N 0.486 108.988 108.800 -0.496 0.000 2.524 35 G HA2 0.479 4.438 3.960 -0.002 0.000 0.310 35 G HA3 0.479 4.438 3.960 -0.002 0.000 0.310 35 G C -1.606 173.243 174.900 -0.085 0.000 1.279 35 G CA -0.507 44.164 45.100 -0.715 0.000 0.974 35 G HN 0.443 nan 8.290 nan 0.000 0.484 36 D N 1.202 121.669 120.400 0.111 0.000 2.375 36 D HA 0.451 5.089 4.640 -0.002 0.000 0.259 36 D C 1.158 177.677 176.300 0.364 0.000 1.235 36 D CA -0.105 54.072 54.000 0.295 0.000 0.924 36 D CB 1.281 42.242 40.800 0.269 0.000 1.143 36 D HN 0.372 nan 8.370 nan 0.000 0.529 37 A N 2.186 125.288 122.820 0.470 0.000 2.019 37 A HA -0.133 4.186 4.320 -0.002 0.000 0.219 37 A C 2.001 179.662 177.584 0.127 0.000 1.164 37 A CA 1.578 53.809 52.037 0.323 0.000 0.644 37 A CB -0.362 18.791 19.000 0.254 0.000 0.805 37 A HN 0.529 nan 8.150 nan 0.000 0.449 38 T N -1.191 113.384 114.554 0.036 0.000 2.803 38 T HA -0.169 4.180 4.350 -0.002 0.000 0.269 38 T C 0.977 175.347 174.700 -0.550 0.000 1.052 38 T CA 1.831 63.759 62.100 -0.287 0.000 1.136 38 T CB -0.394 68.216 68.868 -0.429 0.000 0.864 38 T HN 0.672 nan 8.240 nan 0.000 0.467 39 Y N -0.112 120.277 120.300 0.148 0.000 2.555 39 Y HA 0.448 4.997 4.550 -0.002 0.000 0.259 39 Y C 1.681 177.702 175.900 0.203 0.000 1.179 39 Y CA -0.725 57.471 58.100 0.161 0.000 1.230 39 Y CB -0.150 38.415 38.460 0.175 0.000 1.146 39 Y HN 0.216 nan 8.280 nan 0.000 0.526 40 G N 1.382 110.321 108.800 0.230 0.000 2.283 40 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.280 40 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.280 40 G C 0.206 175.214 174.900 0.180 0.000 1.029 40 G CA 0.606 45.826 45.100 0.200 0.000 0.840 40 G HN 0.389 nan 8.290 nan 0.000 0.505 41 K N -0.435 120.055 120.400 0.149 0.000 2.207 41 K HA 0.799 5.118 4.320 -0.002 0.000 0.255 41 K C -0.123 176.364 176.600 -0.188 0.000 0.941 41 K CA -0.962 55.254 56.287 -0.118 0.000 0.825 41 K CB 0.806 33.300 32.500 -0.010 0.000 1.119 41 K HN 0.153 nan 8.250 nan 0.000 0.430 42 L N 2.501 123.522 121.223 -0.337 0.000 2.422 42 L HA 0.496 4.835 4.340 -0.002 0.000 0.264 42 L C -0.793 175.910 176.870 -0.279 0.000 0.984 42 L CA -0.935 53.724 54.840 -0.302 0.000 0.819 42 L CB 2.490 44.416 42.059 -0.221 0.000 1.330 42 L HN 0.832 nan 8.230 nan 0.000 0.410 43 T N 0.620 115.033 114.554 -0.234 0.000 2.881 43 T HA 0.834 5.182 4.350 -0.002 0.000 0.290 43 T C -0.860 173.722 174.700 -0.196 0.000 1.000 43 T CA -0.644 61.347 62.100 -0.181 0.000 0.978 43 T CB 1.849 70.626 68.868 -0.151 0.000 0.997 43 T HN 0.344 nan 8.240 nan 0.000 0.443 44 L N 1.273 122.380 121.223 -0.194 0.000 2.469 44 L HA 0.702 5.041 4.340 -0.002 0.000 0.256 44 L C -0.793 175.834 176.870 -0.405 0.000 1.006 44 L CA -0.932 53.684 54.840 -0.373 0.000 0.832 44 L CB 2.768 44.516 42.059 -0.519 0.000 1.421 44 L HN 0.744 nan 8.230 nan 0.000 0.410 45 K N 1.108 121.179 120.400 -0.549 0.000 2.345 45 K HA 0.679 4.998 4.320 -0.002 0.000 0.255 45 K C -1.827 174.394 176.600 -0.632 0.000 0.934 45 K CA -0.385 55.666 56.287 -0.394 0.000 0.801 45 K CB 1.147 33.518 32.500 -0.214 0.000 1.137 45 K HN 0.316 nan 8.250 nan 0.000 0.424 46 F N 4.282 124.129 119.950 -0.171 0.000 2.480 46 F HA 0.548 5.074 4.527 -0.002 0.000 0.329 46 F C -0.008 175.756 175.800 -0.061 0.000 1.091 46 F CA -0.829 57.065 58.000 -0.178 0.000 0.972 46 F CB 1.434 40.265 39.000 -0.283 0.000 1.150 46 F HN 0.221 nan 8.300 nan 0.000 0.467 47 I N 2.046 122.783 120.570 0.278 0.000 2.533 47 I HA 0.245 4.414 4.170 -0.002 0.000 0.290 47 I C -1.030 175.349 176.117 0.437 0.000 1.056 47 I CA -0.742 60.749 61.300 0.319 0.000 1.057 47 I CB 1.990 40.080 38.000 0.150 0.000 1.240 47 I HN 0.598 nan 8.210 nan 0.000 0.423 48 C N 5.019 124.635 119.300 0.527 0.000 2.442 48 C HA 0.219 4.678 4.460 -0.002 0.000 0.362 48 C C 1.800 176.933 174.990 0.239 0.000 1.242 48 C CA -0.050 59.191 59.018 0.371 0.000 1.741 48 C CB -0.687 27.227 27.740 0.289 0.000 2.378 48 C HN 0.962 nan 8.230 nan 0.000 0.549 49 T N 0.733 115.406 114.554 0.197 0.000 3.100 49 T HA -0.041 4.307 4.350 -0.002 0.000 0.253 49 T C 1.140 175.907 174.700 0.112 0.000 1.118 49 T CA 1.138 63.319 62.100 0.134 0.000 1.058 49 T CB -0.353 68.580 68.868 0.108 0.000 0.953 49 T HN 0.833 nan 8.240 nan 0.000 0.515 50 T N -2.301 112.331 114.554 0.130 0.000 3.054 50 T HA 0.641 4.990 4.350 -0.002 0.000 0.255 50 T C 1.240 175.995 174.700 0.092 0.000 1.035 50 T CA 0.103 62.267 62.100 0.106 0.000 0.941 50 T CB 0.304 69.246 68.868 0.125 0.000 1.026 50 T HN 0.787 nan 8.240 nan 0.000 0.533 51 G N 1.039 109.897 108.800 0.095 0.000 2.254 51 G HA2 0.088 4.047 3.960 -0.002 0.000 0.193 51 G HA3 0.088 4.047 3.960 -0.002 0.000 0.193 51 G C -1.089 173.854 174.900 0.072 0.000 1.233 51 G CA -0.495 44.649 45.100 0.073 0.000 1.290 51 G HN 0.363 nan 8.290 nan 0.000 0.517 52 K N -0.168 120.246 120.400 0.024 0.000 2.205 52 K HA 0.668 4.987 4.320 -0.002 0.000 0.279 52 K C 0.087 176.611 176.600 -0.127 0.000 1.027 52 K CA -0.442 55.831 56.287 -0.024 0.000 0.932 52 K CB 0.969 33.432 32.500 -0.060 0.000 1.032 52 K HN 0.921 nan 8.250 nan 0.000 0.466 53 L N 6.576 127.657 121.223 -0.235 0.000 2.410 53 L HA 0.283 4.622 4.340 -0.002 0.000 0.273 53 L C -1.265 175.305 176.870 -0.499 0.000 1.152 53 L CA -1.140 53.365 54.840 -0.559 0.000 0.855 53 L CB 1.139 42.647 42.059 -0.919 0.000 1.129 53 L HN 0.584 nan 8.230 nan 0.000 0.463 54 P HA 0.002 nan 4.420 nan 0.000 0.245 54 P C -0.358 176.650 177.300 -0.487 0.000 1.212 54 P CA 0.525 63.333 63.100 -0.486 0.000 0.774 54 P CB 0.056 31.426 31.700 -0.549 0.000 0.999 55 V N -5.328 114.208 119.914 -0.629 0.000 3.141 55 V HA 0.723 4.842 4.120 -0.002 0.000 0.312 55 V C -3.208 172.539 176.094 -0.579 0.000 1.157 55 V CA -3.265 58.618 62.300 -0.696 0.000 1.041 55 V CB 1.390 32.837 31.823 -0.627 0.000 1.071 55 V HN -0.355 nan 8.190 nan 0.000 0.441 56 P HA 0.291 nan 4.420 nan 0.000 0.279 56 P C -0.195 177.015 177.300 -0.152 0.000 1.239 56 P CA 0.037 62.993 63.100 -0.240 0.000 0.789 56 P CB 0.571 32.159 31.700 -0.186 0.000 0.933 57 W N 3.709 125.039 121.300 0.051 0.000 2.321 57 W HA -0.145 4.513 4.660 -0.002 0.000 0.306 57 W C -0.636 175.910 176.519 0.045 0.000 1.217 57 W CA 1.534 58.939 57.345 0.100 0.000 1.257 57 W CB -2.390 27.238 29.460 0.281 0.000 1.145 57 W HN 0.520 nan 8.180 nan 0.000 0.509 58 P HA -0.169 nan 4.420 nan 0.000 0.222 58 P C 1.559 178.964 177.300 0.175 0.000 1.147 58 P CA 2.539 65.769 63.100 0.217 0.000 0.790 58 P CB -0.616 31.251 31.700 0.279 0.000 0.780 59 T N -3.704 110.856 114.554 0.010 0.000 3.072 59 T HA -0.010 4.338 4.350 -0.002 0.000 0.266 59 T C 1.483 176.284 174.700 0.169 0.000 1.127 59 T CA 0.789 62.939 62.100 0.084 0.000 1.107 59 T CB -0.918 67.891 68.868 -0.100 0.000 0.910 59 T HN 0.082 nan 8.240 nan 0.000 0.513 60 L N 0.203 121.386 121.223 -0.067 0.000 2.616 60 L HA 0.260 4.599 4.340 -0.002 0.000 0.229 60 L C 2.456 178.999 176.870 -0.545 0.000 1.110 60 L CA -0.131 54.449 54.840 -0.434 0.000 0.884 60 L CB -0.052 41.507 42.059 -0.834 0.000 1.115 60 L HN 0.113 nan 8.230 nan 0.000 0.481 61 V N 0.667 120.480 119.914 -0.168 0.000 2.252 61 V HA -0.336 3.783 4.120 -0.002 0.000 0.249 61 V C 2.803 178.877 176.094 -0.034 0.000 1.056 61 V CA 2.811 65.079 62.300 -0.054 0.000 1.022 61 V CB -0.978 30.820 31.823 -0.041 0.000 0.641 61 V HN 0.675 nan 8.190 nan 0.000 0.445 62 T N -3.163 111.378 114.554 -0.022 0.000 2.881 62 T HA -0.214 4.135 4.350 -0.002 0.000 0.270 62 T C 1.725 176.501 174.700 0.127 0.000 1.068 62 T CA 2.001 64.156 62.100 0.091 0.000 1.131 62 T CB -0.673 68.325 68.868 0.217 0.000 0.871 62 T HN 0.466 nan 8.240 nan 0.000 0.479 63 T N 1.358 115.925 114.554 0.022 0.000 2.812 63 T HA 0.189 4.538 4.350 -0.002 0.000 0.264 63 T C 0.509 175.273 174.700 0.107 0.000 1.042 63 T CA 0.454 62.564 62.100 0.016 0.000 1.140 63 T CB -0.382 68.394 68.868 -0.155 0.000 0.870 63 T HN 0.281 nan 8.240 nan 0.000 0.445 69 Q N 0.334 120.067 119.800 -0.111 0.000 2.508 69 Q HA -0.095 4.244 4.340 -0.002 0.000 0.214 69 Q C 2.059 177.724 176.000 -0.558 0.000 0.979 69 Q CA 1.772 57.252 55.803 -0.538 0.000 0.911 69 Q CB -0.097 27.911 28.738 -1.216 0.000 0.969 69 Q HN 1.112 nan 8.270 nan 0.000 0.504 70 C N -1.518 117.612 119.300 -0.285 0.000 2.437 70 C HA 0.016 4.474 4.460 -0.002 0.000 0.283 70 C C 1.654 176.242 174.990 -0.670 0.000 1.424 70 C CA -0.343 58.422 59.018 -0.421 0.000 1.782 70 C CB -1.344 26.139 27.740 -0.429 0.000 1.833 70 C HN 0.257 nan 8.230 nan 0.000 0.532 71 F N 2.104 121.972 119.950 -0.136 0.000 2.797 71 F HA 0.184 4.710 4.527 -0.002 0.000 0.302 71 F C 1.565 177.349 175.800 -0.027 0.000 1.130 71 F CA 0.057 58.034 58.000 -0.038 0.000 1.387 71 F CB -0.499 38.527 39.000 0.043 0.000 1.107 71 F HN 0.029 nan 8.300 nan 0.000 0.577 72 S N 0.932 116.664 115.700 0.054 0.000 2.560 72 S HA 0.085 4.554 4.470 -0.002 0.000 0.284 72 S C 0.493 175.145 174.600 0.086 0.000 1.327 72 S CA -0.536 57.687 58.200 0.040 0.000 1.055 72 S CB 0.537 63.740 63.200 0.004 0.000 0.868 72 S HN 0.264 nan 8.310 nan 0.000 0.506 73 R N 2.019 122.536 120.500 0.028 0.000 2.216 73 R HA 0.199 4.538 4.340 -0.002 0.000 0.332 73 R C -1.568 174.706 176.300 -0.044 0.000 1.056 73 R CA -0.240 55.880 56.100 0.032 0.000 0.901 73 R CB 0.207 30.516 30.300 0.014 0.000 1.039 73 R HN 0.579 nan 8.270 nan 0.000 0.456 74 Y N 6.360 126.626 120.300 -0.058 0.000 2.367 74 Y HA 0.292 4.841 4.550 -0.002 0.000 0.342 74 Y C -1.705 174.130 175.900 -0.109 0.000 0.979 74 Y CA -2.218 55.831 58.100 -0.086 0.000 1.161 74 Y CB 1.284 39.696 38.460 -0.079 0.000 1.155 74 Y HN 0.609 nan 8.280 nan 0.000 0.503 75 P HA -0.071 nan 4.420 nan 0.000 0.268 75 P C 0.486 177.752 177.300 -0.057 0.000 1.208 75 P CA 0.240 63.298 63.100 -0.069 0.000 0.777 75 P CB 0.873 32.505 31.700 -0.114 0.000 0.875 76 D N 0.828 121.240 120.400 0.020 0.000 2.133 76 D HA -0.278 4.361 4.640 -0.002 0.000 0.192 76 D C 1.589 177.912 176.300 0.039 0.000 1.001 76 D CA 1.470 55.491 54.000 0.036 0.000 0.844 76 D CB -0.274 40.563 40.800 0.061 0.000 0.944 76 D HN 0.584 nan 8.370 nan 0.000 0.447 77 H N -0.543 118.549 119.070 0.036 0.000 2.543 77 H HA -0.036 4.519 4.556 -0.002 0.000 0.286 77 H C 1.326 176.706 175.328 0.087 0.000 1.037 77 H CA 0.803 56.878 56.048 0.045 0.000 1.250 77 H CB -0.323 29.459 29.762 0.033 0.000 1.373 77 H HN 0.340 nan 8.280 nan 0.000 0.580 78 M N 0.252 119.653 119.600 -0.331 0.000 2.313 78 M HA 0.127 4.606 4.480 -0.002 0.000 0.273 78 M C 1.621 177.963 176.300 0.069 0.000 1.049 78 M CA -0.103 55.157 55.300 -0.068 0.000 1.004 78 M CB 0.590 33.074 32.600 -0.193 0.000 1.461 78 M HN 0.032 nan 8.290 nan 0.000 0.514 79 K N 1.329 121.719 120.400 -0.016 0.000 2.218 79 K HA -0.182 4.137 4.320 -0.002 0.000 0.205 79 K C 1.838 178.316 176.600 -0.203 0.000 1.046 79 K CA 1.322 57.557 56.287 -0.086 0.000 0.933 79 K CB -0.216 32.246 32.500 -0.063 0.000 0.728 79 K HN 0.469 nan 8.250 nan 0.000 0.454 80 R N 0.069 120.423 120.500 -0.243 0.000 2.339 80 R HA -0.062 4.276 4.340 -0.002 0.000 0.199 80 R C 0.635 176.590 176.300 -0.575 0.000 1.018 80 R CA 1.060 56.932 56.100 -0.380 0.000 1.036 80 R CB -0.122 29.955 30.300 -0.373 0.000 0.899 80 R HN 0.316 nan 8.270 nan 0.000 0.473 81 H N -0.008 118.940 119.070 -0.204 0.000 2.594 81 H HA 0.093 4.648 4.556 -0.002 0.000 0.279 81 H C -0.411 174.715 175.328 -0.337 0.000 1.042 81 H CA -0.292 55.622 56.048 -0.223 0.000 1.177 81 H CB 0.412 29.978 29.762 -0.326 0.000 1.524 81 H HN 0.199 nan 8.280 nan 0.000 0.537 82 D N 1.044 121.117 120.400 -0.545 0.000 2.508 82 D HA -0.072 4.567 4.640 -0.002 0.000 0.224 82 D C 1.132 177.198 176.300 -0.391 0.000 1.171 82 D CA -0.438 53.034 54.000 -0.880 0.000 1.006 82 D CB -0.538 39.597 40.800 -1.109 0.000 1.073 82 D HN 0.081 nan 8.370 nan 0.000 0.513 83 F N 3.203 122.890 119.950 -0.438 0.000 2.126 83 F HA -0.205 4.320 4.527 -0.002 0.000 0.299 83 F C 1.220 176.789 175.800 -0.386 0.000 1.096 83 F CA 1.500 59.235 58.000 -0.443 0.000 1.255 83 F CB -0.275 38.351 39.000 -0.624 0.000 0.997 83 F HN 0.217 nan 8.300 nan 0.000 0.479 84 F N 1.066 120.895 119.950 -0.201 0.000 2.069 84 F HA -0.201 4.325 4.527 -0.002 0.000 0.298 84 F C 2.411 178.055 175.800 -0.260 0.000 1.113 84 F CA 1.986 59.827 58.000 -0.265 0.000 1.214 84 F CB -1.141 37.802 39.000 -0.094 0.000 0.978 84 F HN -0.132 nan 8.300 nan 0.000 0.474 85 K N 0.199 120.514 120.400 -0.143 0.000 2.155 85 K HA -0.095 4.224 4.320 -0.002 0.000 0.203 85 K C 2.219 178.776 176.600 -0.071 0.000 1.052 85 K CA 1.400 57.578 56.287 -0.182 0.000 0.948 85 K CB -0.439 31.851 32.500 -0.349 0.000 0.728 85 K HN 0.335 nan 8.250 nan 0.000 0.448 86 S N 0.913 116.488 115.700 -0.207 0.000 2.447 86 S HA -0.064 4.404 4.470 -0.002 0.000 0.233 86 S C 2.076 176.564 174.600 -0.186 0.000 1.006 86 S CA 0.867 58.955 58.200 -0.187 0.000 0.957 86 S CB -0.112 62.953 63.200 -0.225 0.000 0.773 86 S HN 0.269 nan 8.310 nan 0.000 0.507 87 A N 0.970 123.626 122.820 -0.273 0.000 2.167 87 A HA 0.385 4.704 4.320 -0.002 0.000 0.214 87 A C 1.024 178.626 177.584 0.030 0.000 1.151 87 A CA 0.240 52.176 52.037 -0.169 0.000 0.735 87 A CB -0.328 18.514 19.000 -0.262 0.000 0.802 87 A HN 0.486 nan 8.150 nan 0.000 0.467 88 M N -0.179 119.489 119.600 0.115 0.000 2.291 88 M HA 0.246 4.725 4.480 -0.002 0.000 0.324 88 M C -1.711 174.652 176.300 0.104 0.000 1.148 88 M CA -2.478 52.954 55.300 0.220 0.000 1.104 88 M CB 0.295 33.180 32.600 0.476 0.000 1.483 88 M HN -0.051 nan 8.290 nan 0.000 0.467 89 P HA 0.014 nan 4.420 nan 0.000 0.240 89 P C 0.396 177.796 177.300 0.166 0.000 1.190 89 P CA 0.828 64.037 63.100 0.182 0.000 0.781 89 P CB 0.207 31.909 31.700 0.003 0.000 0.931 90 E N 0.697 120.949 120.200 0.088 0.000 2.130 90 E HA 0.102 4.450 4.350 -0.002 0.000 0.196 90 E C 1.454 178.093 176.600 0.065 0.000 0.998 90 E CA 1.300 57.741 56.400 0.067 0.000 0.806 90 E CB -0.998 28.730 29.700 0.048 0.000 0.738 90 E HN 0.348 nan 8.360 nan 0.000 0.459 91 G N -0.498 108.345 108.800 0.072 0.000 2.549 91 G HA2 0.012 3.971 3.960 -0.002 0.000 0.404 91 G HA3 0.012 3.971 3.960 -0.002 0.000 0.404 91 G C -1.097 173.855 174.900 0.086 0.000 1.292 91 G CA -0.570 44.529 45.100 -0.000 0.000 0.935 91 G HN 0.375 nan 8.290 nan 0.000 0.512 92 Y N -3.249 117.122 120.300 0.118 0.000 2.615 92 Y HA 0.773 5.322 4.550 -0.002 0.000 0.341 92 Y C -0.213 175.788 175.900 0.169 0.000 1.089 92 Y CA -1.607 56.594 58.100 0.169 0.000 1.049 92 Y CB 1.110 39.736 38.460 0.276 0.000 1.296 92 Y HN 0.741 nan 8.280 nan 0.000 0.470 93 V N 2.512 122.664 119.914 0.397 0.000 2.439 93 V HA 0.384 4.503 4.120 -0.002 0.000 0.282 93 V C -0.535 175.796 176.094 0.396 0.000 1.039 93 V CA -0.493 61.982 62.300 0.291 0.000 0.913 93 V CB 1.263 33.199 31.823 0.187 0.000 0.983 93 V HN 0.834 nan 8.190 nan 0.000 0.460 94 Q N 3.791 123.809 119.800 0.363 0.000 2.333 94 Q HA 0.510 4.849 4.340 -0.002 0.000 0.268 94 Q C -0.905 175.226 176.000 0.218 0.000 1.007 94 Q CA -0.482 55.527 55.803 0.343 0.000 0.810 94 Q CB 1.631 30.636 28.738 0.444 0.000 1.264 94 Q HN 0.806 nan 8.270 nan 0.000 0.452 95 E N 3.089 123.392 120.200 0.171 0.000 2.227 95 E HA 0.587 4.935 4.350 -0.002 0.000 0.268 95 E C -0.960 175.712 176.600 0.119 0.000 0.907 95 E CA -0.876 55.598 56.400 0.124 0.000 0.786 95 E CB 2.078 31.835 29.700 0.095 0.000 1.191 95 E HN 0.439 nan 8.360 nan 0.000 0.411 96 R N 0.688 121.242 120.500 0.090 0.000 2.774 96 R HA 0.511 4.850 4.340 -0.002 0.000 0.272 96 R C -1.152 175.150 176.300 0.002 0.000 1.000 96 R CA -0.819 55.322 56.100 0.069 0.000 0.906 96 R CB 2.490 32.832 30.300 0.069 0.000 1.227 96 R HN 0.421 nan 8.270 nan 0.000 0.468 97 T N 2.312 116.842 114.554 -0.039 0.000 2.812 97 T HA 0.522 4.870 4.350 -0.002 0.000 0.282 97 T C -0.147 174.349 174.700 -0.340 0.000 0.990 97 T CA -0.487 61.478 62.100 -0.225 0.000 0.960 97 T CB 0.981 69.660 68.868 -0.315 0.000 0.948 97 T HN 0.307 nan 8.240 nan 0.000 0.438 98 I N 3.544 123.816 120.570 -0.497 0.000 2.382 98 I HA 0.386 4.555 4.170 -0.002 0.000 0.285 98 I C -0.919 174.750 176.117 -0.746 0.000 1.007 98 I CA -0.721 60.163 61.300 -0.693 0.000 1.142 98 I CB 0.985 38.506 38.000 -0.798 0.000 1.289 98 I HN 0.545 nan 8.210 nan 0.000 0.453 99 F N 6.004 125.705 119.950 -0.415 0.000 2.371 99 F HA 0.382 4.908 4.527 -0.002 0.000 0.363 99 F C -0.020 175.541 175.800 -0.399 0.000 1.122 99 F CA -0.376 57.456 58.000 -0.280 0.000 1.129 99 F CB 0.540 39.472 39.000 -0.113 0.000 1.173 99 F HN 0.243 nan 8.300 nan 0.000 0.489 100 F N 3.446 123.381 119.950 -0.026 0.000 2.421 100 F HA 0.229 4.755 4.527 -0.002 0.000 0.358 100 F C 0.763 176.572 175.800 0.014 0.000 1.115 100 F CA -0.760 57.234 58.000 -0.011 0.000 1.160 100 F CB 0.643 39.635 39.000 -0.014 0.000 1.123 100 F HN 0.348 nan 8.300 nan 0.000 0.508 101 K N 3.606 124.097 120.400 0.152 0.000 2.524 101 K HA -0.120 4.199 4.320 -0.002 0.000 0.279 101 K C 0.356 177.010 176.600 0.090 0.000 0.993 101 K CA 0.549 56.892 56.287 0.094 0.000 1.030 101 K CB 0.189 32.730 32.500 0.068 0.000 0.891 101 K HN 0.705 nan 8.250 nan 0.000 0.488 102 D N 1.573 122.002 120.400 0.048 0.000 2.911 102 D HA -0.226 4.413 4.640 -0.002 0.000 0.227 102 D C -0.374 175.939 176.300 0.022 0.000 1.164 102 D CA 1.414 55.431 54.000 0.029 0.000 0.782 102 D CB -0.342 40.476 40.800 0.029 0.000 1.094 102 D HN 0.670 nan 8.370 nan 0.000 0.425 103 D N -2.179 118.228 120.400 0.012 0.000 3.236 103 D HA 0.500 5.139 4.640 -0.002 0.000 0.325 103 D C 0.620 176.764 176.300 -0.260 0.000 1.352 103 D CA 0.295 54.260 54.000 -0.058 0.000 0.979 103 D CB 0.448 41.276 40.800 0.046 0.000 1.410 103 D HN 0.002 nan 8.370 nan 0.000 0.588 104 G N -0.778 107.530 108.800 -0.820 0.000 2.553 104 G HA2 0.482 4.441 3.960 -0.002 0.000 0.278 104 G HA3 0.482 4.441 3.960 -0.002 0.000 0.278 104 G C -0.430 173.928 174.900 -0.904 0.000 1.349 104 G CA -0.193 43.984 45.100 -1.538 0.000 1.037 104 G HN 0.672 nan 8.290 nan 0.000 0.508 105 N N -2.964 115.347 118.700 -0.648 0.000 2.284 105 N HA 0.491 5.230 4.740 -0.002 0.000 0.289 105 N C -1.848 173.801 175.510 0.231 0.000 1.179 105 N CA -0.847 52.107 53.050 -0.160 0.000 0.774 105 N CB 1.604 39.864 38.487 -0.379 0.000 1.548 105 N HN 0.329 nan 8.380 nan 0.000 0.473 106 Y N -0.035 120.362 120.300 0.162 0.000 2.387 106 Y HA 0.510 5.059 4.550 -0.002 0.000 0.336 106 Y C -0.035 175.827 175.900 -0.063 0.000 1.067 106 Y CA -1.036 57.137 58.100 0.122 0.000 1.114 106 Y CB 1.687 40.228 38.460 0.136 0.000 1.208 106 Y HN 0.393 nan 8.280 nan 0.000 0.458 107 K N 2.033 122.512 120.400 0.133 0.000 2.376 107 K HA 0.561 4.879 4.320 -0.002 0.000 0.257 107 K C -0.724 175.895 176.600 0.032 0.000 0.939 107 K CA -0.664 55.641 56.287 0.030 0.000 0.809 107 K CB 1.875 34.378 32.500 0.005 0.000 1.121 107 K HN 0.771 nan 8.250 nan 0.000 0.425 108 T N -0.100 114.472 114.554 0.031 0.000 2.893 108 T HA 0.528 4.877 4.350 -0.002 0.000 0.291 108 T C -0.609 174.120 174.700 0.049 0.000 1.028 108 T CA -1.033 61.084 62.100 0.028 0.000 0.995 108 T CB 2.131 71.022 68.868 0.039 0.000 1.051 108 T HN 0.572 nan 8.240 nan 0.000 0.470 109 R N 1.016 121.543 120.500 0.046 0.000 2.532 109 R HA 0.738 5.077 4.340 -0.002 0.000 0.297 109 R C -1.486 174.859 176.300 0.075 0.000 0.984 109 R CA -0.628 55.512 56.100 0.067 0.000 0.884 109 R CB 1.580 31.910 30.300 0.050 0.000 1.182 109 R HN 1.029 nan 8.270 nan 0.000 0.442 110 A N 3.395 126.279 122.820 0.107 0.000 2.515 110 A HA 0.569 4.888 4.320 -0.002 0.000 0.296 110 A C -1.395 176.246 177.584 0.096 0.000 1.094 110 A CA -0.765 51.334 52.037 0.103 0.000 0.718 110 A CB 1.900 20.982 19.000 0.137 0.000 1.307 110 A HN 0.772 nan 8.150 nan 0.000 0.408 111 E N 0.255 120.485 120.200 0.051 0.000 2.199 111 E HA 0.527 4.876 4.350 -0.002 0.000 0.265 111 E C -1.538 175.020 176.600 -0.070 0.000 0.882 111 E CA -0.652 55.751 56.400 0.004 0.000 0.759 111 E CB 2.340 32.047 29.700 0.011 0.000 1.148 111 E HN 0.338 nan 8.360 nan 0.000 0.412 112 V N 4.448 124.216 119.914 -0.242 0.000 2.378 112 V HA 0.468 4.587 4.120 -0.002 0.000 0.288 112 V C -0.217 175.667 176.094 -0.351 0.000 1.016 112 V CA -0.525 61.559 62.300 -0.360 0.000 0.840 112 V CB 0.934 32.356 31.823 -0.668 0.000 0.994 112 V HN 0.681 nan 8.190 nan 0.000 0.431 113 K N 3.418 123.697 120.400 -0.201 0.000 2.615 113 K HA 0.585 4.904 4.320 -0.002 0.000 0.291 113 K C -1.654 174.879 176.600 -0.112 0.000 1.017 113 K CA -0.917 55.307 56.287 -0.106 0.000 0.882 113 K CB 1.499 33.983 32.500 -0.026 0.000 1.522 113 K HN 0.210 nan 8.250 nan 0.000 0.412 114 F N 1.282 121.217 119.950 -0.024 0.000 2.384 114 F HA 0.269 4.794 4.527 -0.002 0.000 0.338 114 F C 0.303 176.092 175.800 -0.019 0.000 1.103 114 F CA 0.087 58.072 58.000 -0.025 0.000 1.157 114 F CB 1.226 40.194 39.000 -0.054 0.000 1.167 114 F HN 0.329 nan 8.300 nan 0.000 0.529 115 E N 2.669 122.969 120.200 0.167 0.000 2.331 115 E HA 0.401 4.750 4.350 -0.002 0.000 0.243 115 E C 0.535 177.204 176.600 0.115 0.000 0.925 115 E CA -0.033 56.428 56.400 0.102 0.000 0.760 115 E CB 1.153 30.882 29.700 0.049 0.000 1.254 115 E HN 0.817 nan 8.360 nan 0.000 0.419 116 G N 4.488 113.348 108.800 0.101 0.000 2.527 116 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.268 116 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.268 116 G C 0.414 175.384 174.900 0.117 0.000 1.175 116 G CA 0.320 45.463 45.100 0.072 0.000 0.962 116 G HN 0.566 nan 8.290 nan 0.000 0.560 117 D N 0.333 120.793 120.400 0.100 0.000 2.340 117 D HA 0.225 4.864 4.640 -0.002 0.000 0.220 117 D C 0.981 177.440 176.300 0.266 0.000 1.039 117 D CA 1.188 55.267 54.000 0.132 0.000 0.866 117 D CB -0.204 40.629 40.800 0.055 0.000 0.913 117 D HN 0.477 nan 8.370 nan 0.000 0.523 118 T N 1.641 116.325 114.554 0.217 0.000 2.829 118 T HA 0.274 4.623 4.350 -0.002 0.000 0.282 118 T C -0.246 174.421 174.700 -0.054 0.000 0.990 118 T CA -0.825 61.333 62.100 0.096 0.000 1.028 118 T CB 1.894 70.786 68.868 0.040 0.000 0.951 118 T HN 0.053 nan 8.240 nan 0.000 0.460 119 L N 5.215 126.305 121.223 -0.221 0.000 2.281 119 L HA 0.505 4.843 4.340 -0.002 0.000 0.285 119 L C -0.907 175.866 176.870 -0.163 0.000 1.074 119 L CA -0.198 54.361 54.840 -0.468 0.000 0.817 119 L CB 0.484 42.356 42.059 -0.310 0.000 1.168 119 L HN 0.395 nan 8.230 nan 0.000 0.434 120 V N 5.407 125.228 119.914 -0.155 0.000 2.513 120 V HA 0.396 4.515 4.120 -0.002 0.000 0.299 120 V C -0.112 175.961 176.094 -0.036 0.000 1.035 120 V CA -0.833 61.433 62.300 -0.056 0.000 0.889 120 V CB 1.921 33.722 31.823 -0.036 0.000 0.988 120 V HN 0.792 nan 8.190 nan 0.000 0.440 121 N N 4.198 122.913 118.700 0.024 0.000 2.524 121 N HA 0.389 5.128 4.740 -0.002 0.000 0.261 121 N C -0.713 174.845 175.510 0.080 0.000 0.998 121 N CA -0.501 52.584 53.050 0.059 0.000 0.915 121 N CB 1.044 39.611 38.487 0.133 0.000 1.187 121 N HN 0.595 nan 8.380 nan 0.000 0.507 122 R N 3.303 123.837 120.500 0.057 0.000 2.338 122 R HA 0.568 4.906 4.340 -0.002 0.000 0.317 122 R C -0.517 175.824 176.300 0.068 0.000 0.968 122 R CA -0.641 55.495 56.100 0.060 0.000 0.849 122 R CB 1.239 31.560 30.300 0.035 0.000 1.128 122 R HN 0.502 nan 8.270 nan 0.000 0.448 123 I N 1.275 121.892 120.570 0.077 0.000 2.608 123 I HA 0.298 4.466 4.170 -0.002 0.000 0.295 123 I C -0.351 175.775 176.117 0.015 0.000 1.049 123 I CA -0.663 60.676 61.300 0.065 0.000 1.063 123 I CB 2.480 40.543 38.000 0.104 0.000 1.248 123 I HN 0.390 nan 8.210 nan 0.000 0.424 124 E N 5.353 125.550 120.200 -0.004 0.000 2.176 124 E HA 0.615 4.964 4.350 -0.002 0.000 0.267 124 E C -1.370 175.191 176.600 -0.066 0.000 0.893 124 E CA -0.705 55.667 56.400 -0.047 0.000 0.761 124 E CB 2.874 32.555 29.700 -0.032 0.000 1.133 124 E HN 0.396 nan 8.360 nan 0.000 0.409 125 L N 3.137 124.279 121.223 -0.135 0.000 2.362 125 L HA 0.577 4.916 4.340 -0.002 0.000 0.275 125 L C -1.347 175.437 176.870 -0.144 0.000 0.998 125 L CA -0.752 53.994 54.840 -0.155 0.000 0.820 125 L CB 1.144 43.043 42.059 -0.266 0.000 1.270 125 L HN 0.286 nan 8.230 nan 0.000 0.415 126 K N 3.360 123.724 120.400 -0.060 0.000 2.463 126 K HA 0.723 5.041 4.320 -0.002 0.000 0.255 126 K C -0.808 175.861 176.600 0.114 0.000 0.942 126 K CA -0.319 55.968 56.287 0.000 0.000 0.814 126 K CB 1.972 34.479 32.500 0.012 0.000 1.122 126 K HN 0.660 nan 8.250 nan 0.000 0.425 127 G N 4.778 113.694 108.800 0.193 0.000 2.416 127 G HA2 0.677 4.635 3.960 -0.002 0.000 0.324 127 G HA3 0.677 4.635 3.960 -0.002 0.000 0.324 127 G C -0.752 174.416 174.900 0.446 0.000 1.194 127 G CA -0.794 44.612 45.100 0.510 0.000 0.922 127 G HN 0.737 nan 8.290 nan 0.000 0.467 128 I N -1.277 119.522 120.570 0.382 0.000 3.074 128 I HA 0.658 4.827 4.170 -0.002 0.000 0.310 128 I C -0.624 175.472 176.117 -0.034 0.000 1.153 128 I CA -1.009 60.400 61.300 0.183 0.000 0.993 128 I CB 2.676 40.726 38.000 0.083 0.000 1.237 128 I HN 0.440 nan 8.210 nan 0.000 0.443 129 D N 1.307 121.698 120.400 -0.015 0.000 2.945 129 D HA -0.196 4.443 4.640 -0.002 0.000 0.225 129 D C -0.610 175.539 176.300 -0.251 0.000 1.158 129 D CA 1.158 55.087 54.000 -0.117 0.000 0.805 129 D CB -1.343 39.374 40.800 -0.138 0.000 1.098 129 D HN 0.449 nan 8.370 nan 0.000 0.426 130 F N 0.687 120.649 119.950 0.020 0.000 2.382 130 F HA 0.265 4.791 4.527 -0.002 0.000 0.331 130 F C 1.640 177.436 175.800 -0.008 0.000 1.121 130 F CA -0.051 57.940 58.000 -0.015 0.000 1.183 130 F CB 0.726 39.699 39.000 -0.045 0.000 1.207 130 F HN -0.411 nan 8.300 nan 0.000 0.555 131 K N 1.513 122.000 120.400 0.145 0.000 2.201 131 K HA 0.073 4.391 4.320 -0.002 0.000 0.278 131 K C 0.887 177.539 176.600 0.087 0.000 1.027 131 K CA -0.294 56.042 56.287 0.083 0.000 0.909 131 K CB 1.291 33.819 32.500 0.047 0.000 1.062 131 K HN 0.682 nan 8.250 nan 0.000 0.465 132 E N 2.539 122.784 120.200 0.075 0.000 2.171 132 E HA -0.266 4.083 4.350 -0.002 0.000 0.197 132 E C 0.567 177.191 176.600 0.039 0.000 0.997 132 E CA 2.088 58.528 56.400 0.066 0.000 0.810 132 E CB 0.183 29.923 29.700 0.066 0.000 0.738 132 E HN 0.784 nan 8.360 nan 0.000 0.467 133 D N -0.171 120.248 120.400 0.032 0.000 2.623 133 D HA 0.330 4.969 4.640 -0.002 0.000 0.252 133 D C 0.322 176.631 176.300 0.015 0.000 1.294 133 D CA 0.212 54.225 54.000 0.021 0.000 0.824 133 D CB 0.302 41.115 40.800 0.021 0.000 1.070 133 D HN 0.333 nan 8.370 nan 0.000 0.487 134 G N -0.330 108.479 108.800 0.015 0.000 2.535 134 G HA2 0.261 4.219 3.960 -0.002 0.000 0.282 134 G HA3 0.261 4.219 3.960 -0.002 0.000 0.282 134 G C 0.884 175.770 174.900 -0.023 0.000 1.350 134 G CA -0.111 44.995 45.100 0.011 0.000 1.039 134 G HN 0.185 nan 8.290 nan 0.000 0.509 135 N N -0.924 117.758 118.700 -0.030 0.000 2.331 135 N HA -0.063 4.676 4.740 -0.002 0.000 0.180 135 N C 2.089 177.495 175.510 -0.173 0.000 1.019 135 N CA 0.568 53.580 53.050 -0.063 0.000 0.881 135 N CB -0.048 38.424 38.487 -0.025 0.000 0.972 135 N HN 0.366 nan 8.380 nan 0.000 0.435 136 I N 0.701 121.130 120.570 -0.235 0.000 2.185 136 I HA -0.103 4.066 4.170 -0.002 0.000 0.235 136 I C 2.096 177.895 176.117 -0.530 0.000 1.069 136 I CA 0.707 61.733 61.300 -0.457 0.000 1.354 136 I CB -0.416 37.217 38.000 -0.612 0.000 1.093 136 I HN -0.042 nan 8.210 nan 0.000 0.411 137 L N 0.252 121.265 121.223 -0.350 0.000 2.275 137 L HA -0.047 4.292 4.340 -0.002 0.000 0.215 137 L C 2.249 179.038 176.870 -0.136 0.000 1.119 137 L CA 1.093 55.758 54.840 -0.291 0.000 0.790 137 L CB -0.923 41.056 42.059 -0.132 0.000 0.919 137 L HN 0.405 nan 8.230 nan 0.000 0.443 138 G N -2.709 106.031 108.800 -0.100 0.000 2.813 138 G HA2 -0.085 3.873 3.960 -0.002 0.000 0.209 138 G HA3 -0.085 3.873 3.960 -0.002 0.000 0.209 138 G C 0.372 175.318 174.900 0.077 0.000 1.150 138 G CA -0.238 44.867 45.100 0.009 0.000 0.785 138 G HN 0.565 nan 8.290 nan 0.000 0.535 139 H N -0.291 118.709 119.070 -0.117 0.000 2.672 139 H HA -0.113 4.442 4.556 -0.002 0.000 0.325 139 H C 0.435 175.731 175.328 -0.054 0.000 1.158 139 H CA 1.256 57.243 56.048 -0.101 0.000 1.134 139 H CB -1.163 28.539 29.762 -0.100 0.000 1.553 139 H HN 0.506 nan 8.280 nan 0.000 0.419 140 K N 0.750 121.149 120.400 -0.002 0.000 2.440 140 K HA 0.308 4.627 4.320 -0.002 0.000 0.206 140 K C 0.661 177.279 176.600 0.030 0.000 1.025 140 K CA -0.053 56.249 56.287 0.024 0.000 1.135 140 K CB 1.163 33.672 32.500 0.016 0.000 0.856 140 K HN 0.159 nan 8.250 nan 0.000 0.502 141 L N 1.705 122.939 121.223 0.018 0.000 2.325 141 L HA 0.272 4.611 4.340 -0.002 0.000 0.279 141 L C 0.413 177.354 176.870 0.118 0.000 1.054 141 L CA -0.706 54.166 54.840 0.053 0.000 0.804 141 L CB 1.065 43.115 42.059 -0.014 0.000 1.200 141 L HN 0.107 nan 8.230 nan 0.000 0.436 142 E N 0.548 120.836 120.200 0.147 0.000 2.392 142 E HA -0.020 4.328 4.350 -0.002 0.000 0.259 142 E C -0.980 175.777 176.600 0.261 0.000 1.108 142 E CA -0.249 56.260 56.400 0.182 0.000 0.916 142 E CB 0.704 30.496 29.700 0.152 0.000 0.989 142 E HN 0.348 nan 8.360 nan 0.000 0.432 143 Y N 3.918 124.288 120.300 0.117 0.000 2.735 143 Y HA 0.077 4.625 4.550 -0.002 0.000 0.354 143 Y C -0.666 175.320 175.900 0.143 0.000 1.288 143 Y CA -0.112 58.070 58.100 0.136 0.000 1.836 143 Y CB -1.015 37.503 38.460 0.096 0.000 1.920 143 Y HN 0.529 nan 8.280 nan 0.000 0.438 144 N N 0.366 119.130 118.700 0.105 0.000 3.441 144 N HA 0.396 5.134 4.740 -0.002 0.000 0.313 144 N C -1.667 173.998 175.510 0.259 0.000 1.526 144 N CA -0.530 52.559 53.050 0.064 0.000 0.871 144 N CB 1.328 39.833 38.487 0.031 0.000 1.779 144 N HN 0.068 nan 8.380 nan 0.000 0.529 145 Y N -3.462 116.870 120.300 0.052 0.000 2.810 145 Y HA 0.528 5.076 4.550 -0.002 0.000 0.355 145 Y C -2.376 173.516 175.900 -0.014 0.000 1.211 145 Y CA -1.145 56.969 58.100 0.023 0.000 1.112 145 Y CB 0.732 39.176 38.460 -0.027 0.000 1.383 145 Y HN 0.615 nan 8.280 nan 0.000 0.458 146 N N 1.752 120.464 118.700 0.020 0.000 2.354 146 N HA 0.529 5.268 4.740 -0.002 0.000 0.287 146 N C -1.490 174.088 175.510 0.113 0.000 1.016 146 N CA -0.640 52.380 53.050 -0.049 0.000 0.871 146 N CB 2.279 40.749 38.487 -0.029 0.000 1.299 146 N HN 0.787 nan 8.380 nan 0.000 0.482 147 S N 0.225 115.987 115.700 0.104 0.000 2.593 147 S HA 0.718 5.187 4.470 -0.002 0.000 0.297 147 S C 0.534 175.160 174.600 0.042 0.000 1.112 147 S CA -0.786 57.500 58.200 0.144 0.000 1.043 147 S CB 1.975 65.296 63.200 0.201 0.000 1.054 147 S HN 0.496 nan 8.310 nan 0.000 0.516 148 G N 0.928 109.756 108.800 0.047 0.000 2.543 148 G HA2 0.370 4.328 3.960 -0.002 0.000 0.290 148 G HA3 0.370 4.328 3.960 -0.002 0.000 0.290 148 G C -0.385 174.464 174.900 -0.084 0.000 1.310 148 G CA -1.185 43.919 45.100 0.007 0.000 1.025 148 G HN 0.835 nan 8.290 nan 0.000 0.502 149 N N -1.709 116.879 118.700 -0.186 0.000 2.508 149 N HA 0.288 5.027 4.740 -0.002 0.000 0.264 149 N C -0.567 174.655 175.510 -0.479 0.000 1.216 149 N CA -0.362 52.444 53.050 -0.406 0.000 0.943 149 N CB 1.611 39.560 38.487 -0.897 0.000 1.113 149 N HN 0.110 nan 8.380 nan 0.000 0.447 150 V N 3.191 122.840 119.914 -0.441 0.000 2.304 150 V HA 0.127 4.246 4.120 -0.002 0.000 0.269 150 V C -0.803 175.117 176.094 -0.291 0.000 1.036 150 V CA -0.401 61.656 62.300 -0.405 0.000 0.840 150 V CB -0.881 30.607 31.823 -0.559 0.000 1.036 150 V HN 0.530 nan 8.190 nan 0.000 0.466 151 Y N 5.143 125.480 120.300 0.062 0.000 2.359 151 Y HA 0.504 5.053 4.550 -0.002 0.000 0.334 151 Y C 0.433 176.330 175.900 -0.005 0.000 1.058 151 Y CA -0.263 57.860 58.100 0.038 0.000 1.244 151 Y CB 0.692 39.173 38.460 0.034 0.000 1.187 151 Y HN 0.431 nan 8.280 nan 0.000 0.510 152 I N 5.711 126.285 120.570 0.007 0.000 2.509 152 I HA 0.513 4.682 4.170 -0.002 0.000 0.293 152 I C -0.408 175.690 176.117 -0.032 0.000 1.020 152 I CA -0.919 60.337 61.300 -0.074 0.000 1.088 152 I CB 1.660 39.477 38.000 -0.304 0.000 1.267 152 I HN 0.591 nan 8.210 nan 0.000 0.430 153 M N 4.208 123.808 119.600 0.001 0.000 2.550 153 M HA 0.833 5.311 4.480 -0.002 0.000 0.292 153 M C -1.148 175.139 176.300 -0.020 0.000 1.221 153 M CA -0.739 54.574 55.300 0.023 0.000 0.873 153 M CB 2.170 34.792 32.600 0.037 0.000 1.727 153 M HN 0.493 nan 8.290 nan 0.000 0.459 154 A N 0.984 123.805 122.820 0.002 0.000 2.386 154 A HA 0.370 4.689 4.320 -0.002 0.000 0.248 154 A C -0.526 177.029 177.584 -0.049 0.000 1.082 154 A CA 0.017 52.029 52.037 -0.042 0.000 0.789 154 A CB 0.107 19.108 19.000 0.002 0.000 1.025 154 A HN 0.846 nan 8.150 nan 0.000 0.490 155 D N 1.282 121.631 120.400 -0.085 0.000 2.517 155 D HA 0.401 5.040 4.640 -0.002 0.000 0.301 155 D C 1.327 177.601 176.300 -0.042 0.000 1.202 155 D CA 0.337 54.301 54.000 -0.060 0.000 0.910 155 D CB 0.245 40.997 40.800 -0.079 0.000 1.021 155 D HN 0.589 nan 8.370 nan 0.000 0.499 156 K N 0.067 120.456 120.400 -0.019 0.000 2.107 156 K HA -0.269 4.050 4.320 -0.002 0.000 0.211 156 K C 1.918 178.518 176.600 0.001 0.000 1.049 156 K CA 2.063 58.347 56.287 -0.004 0.000 0.927 156 K CB -1.202 nan 32.500 nan 0.000 0.714 156 K HN 0.318 nan 8.250 nan 0.000 0.452 157 Q N -0.551 119.248 119.800 -0.001 0.000 2.234 157 Q HA -0.106 4.232 4.340 -0.002 0.000 0.206 157 Q C 1.951 177.955 176.000 0.006 0.000 0.980 157 Q CA 1.826 57.631 55.803 0.003 0.000 0.869 157 Q CB -0.189 28.550 28.738 0.002 0.000 0.912 157 Q HN 0.827 nan 8.270 nan 0.000 0.436 158 K N -0.308 120.092 120.400 -0.001 0.000 2.414 158 K HA 0.242 4.561 4.320 -0.002 0.000 0.204 158 K C 0.294 176.905 176.600 0.018 0.000 1.026 158 K CA 0.354 56.646 56.287 0.008 0.000 1.108 158 K CB -0.275 32.225 32.500 0.001 0.000 0.855 158 K HN 0.658 nan 8.250 nan 0.000 0.517 159 N N 0.429 119.138 118.700 0.016 0.000 2.716 159 N HA -0.191 4.547 4.740 -0.002 0.000 0.250 159 N C -0.097 175.443 175.510 0.051 0.000 1.033 159 N CA 1.116 54.192 53.050 0.044 0.000 0.727 159 N CB -1.178 37.351 38.487 0.070 0.000 0.950 159 N HN 0.638 nan 8.380 nan 0.000 0.541 160 G N -1.075 107.674 108.800 -0.086 0.000 2.947 160 G HA2 0.743 4.702 3.960 -0.002 0.000 0.293 160 G HA3 0.743 4.702 3.960 -0.002 0.000 0.293 160 G C -0.658 173.936 174.900 -0.511 0.000 1.243 160 G CA -0.326 44.561 45.100 -0.355 0.000 0.802 160 G HN 0.596 nan 8.290 nan 0.000 0.560 161 I N -3.343 116.826 120.570 -0.668 0.000 2.969 161 I HA 0.843 5.012 4.170 -0.002 0.000 0.307 161 I C -0.959 175.005 176.117 -0.254 0.000 1.149 161 I CA -1.186 59.831 61.300 -0.472 0.000 1.008 161 I CB 2.404 40.017 38.000 -0.646 0.000 1.232 161 I HN 0.295 nan 8.210 nan 0.000 0.435 162 K N 2.429 122.756 120.400 -0.122 0.000 2.259 162 K HA 0.842 5.161 4.320 -0.002 0.000 0.252 162 K C -1.079 175.543 176.600 0.037 0.000 0.936 162 K CA -0.620 55.658 56.287 -0.014 0.000 0.810 162 K CB 2.360 34.871 32.500 0.019 0.000 1.143 162 K HN 0.525 nan 8.250 nan 0.000 0.427 163 V N 3.115 123.096 119.914 0.111 0.000 2.888 163 V HA 0.592 4.711 4.120 -0.002 0.000 0.309 163 V C -1.130 175.096 176.094 0.219 0.000 1.114 163 V CA -1.184 61.225 62.300 0.183 0.000 0.940 163 V CB 2.432 34.399 31.823 0.239 0.000 1.021 163 V HN 0.962 nan 8.190 nan 0.000 0.426 164 N N 3.632 122.485 118.700 0.254 0.000 2.277 164 N HA 0.849 5.587 4.740 -0.002 0.000 0.286 164 N C -1.028 174.678 175.510 0.328 0.000 1.140 164 N CA -0.459 52.656 53.050 0.109 0.000 0.799 164 N CB 2.892 41.347 38.487 -0.053 0.000 1.596 164 N HN 0.695 nan 8.380 nan 0.000 0.473 165 F N -2.035 117.881 119.950 -0.055 0.000 2.900 165 F HA 0.575 5.101 4.527 -0.002 0.000 0.321 165 F C -1.611 174.141 175.800 -0.079 0.000 1.160 165 F CA -1.114 56.864 58.000 -0.036 0.000 0.890 165 F CB 1.173 40.115 39.000 -0.096 0.000 1.334 165 F HN 0.125 nan 8.300 nan 0.000 0.459 166 K N 1.536 122.011 120.400 0.126 0.000 2.318 166 K HA 0.748 5.066 4.320 -0.002 0.000 0.249 166 K C -1.580 175.065 176.600 0.076 0.000 0.942 166 K CA -0.896 55.405 56.287 0.023 0.000 0.808 166 K CB 2.379 34.893 32.500 0.022 0.000 1.189 166 K HN 0.490 nan 8.250 nan 0.000 0.428 167 I N 2.408 122.981 120.570 0.005 0.000 2.509 167 I HA 0.367 4.535 4.170 -0.002 0.000 0.293 167 I C -0.517 175.549 176.117 -0.084 0.000 1.020 167 I CA -0.867 60.412 61.300 -0.035 0.000 1.088 167 I CB 1.826 39.733 38.000 -0.155 0.000 1.267 167 I HN 0.496 nan 8.210 nan 0.000 0.430 168 R N 4.599 125.069 120.500 -0.050 0.000 2.246 168 R HA 0.384 4.722 4.340 -0.002 0.000 0.332 168 R C -0.428 175.851 176.300 -0.035 0.000 0.974 168 R CA -0.504 55.586 56.100 -0.016 0.000 0.837 168 R CB 0.704 31.024 30.300 0.034 0.000 1.145 168 R HN 0.417 nan 8.270 nan 0.000 0.467 169 H N 1.637 120.808 119.070 0.169 0.000 2.525 169 H HA 0.196 4.751 4.556 -0.002 0.000 0.339 169 H C -0.286 175.121 175.328 0.132 0.000 1.109 169 H CA -0.264 55.891 56.048 0.178 0.000 1.352 169 H CB 1.273 31.146 29.762 0.185 0.000 1.461 169 H HN 0.523 nan 8.280 nan 0.000 0.533 170 N N 2.265 121.120 118.700 0.258 0.000 2.426 170 N HA 0.270 5.008 4.740 -0.002 0.000 0.275 170 N C -0.276 175.323 175.510 0.148 0.000 1.019 170 N CA -0.402 52.745 53.050 0.163 0.000 0.941 170 N CB 1.420 39.984 38.487 0.128 0.000 1.123 170 N HN 0.331 nan 8.380 nan 0.000 0.486 171 I N 1.232 121.870 120.570 0.112 0.000 2.566 171 I HA 0.059 4.227 4.170 -0.002 0.000 0.303 171 I C 1.846 178.006 176.117 0.072 0.000 0.983 171 I CA -0.493 60.860 61.300 0.087 0.000 1.235 171 I CB 1.396 39.440 38.000 0.074 0.000 1.386 171 I HN 0.682 nan 8.210 nan 0.000 0.494 172 E N 2.550 122.788 120.200 0.063 0.000 2.209 172 E HA -0.269 4.080 4.350 -0.002 0.000 0.196 172 E C 0.612 177.240 176.600 0.046 0.000 0.993 172 E CA 1.564 57.998 56.400 0.056 0.000 0.819 172 E CB -0.295 29.435 29.700 0.050 0.000 0.745 172 E HN 0.789 nan 8.360 nan 0.000 0.477 173 D N -0.342 120.084 120.400 0.043 0.000 2.336 173 D HA 0.081 4.720 4.640 -0.002 0.000 0.229 173 D C 1.342 177.664 176.300 0.036 0.000 1.061 173 D CA 0.653 54.675 54.000 0.036 0.000 0.875 173 D CB 0.432 41.251 40.800 0.031 0.000 0.904 173 D HN 0.402 nan 8.370 nan 0.000 0.525 174 G N -0.783 108.043 108.800 0.043 0.000 2.234 174 G HA2 -0.285 3.673 3.960 -0.002 0.000 0.235 174 G HA3 -0.285 3.673 3.960 -0.002 0.000 0.235 174 G C 0.522 175.448 174.900 0.044 0.000 0.997 174 G CA 0.291 45.415 45.100 0.041 0.000 0.623 174 G HN 0.596 nan 8.290 nan 0.000 0.514 175 S N -0.684 115.044 115.700 0.047 0.000 2.640 175 S HA 0.703 5.171 4.470 -0.002 0.000 0.262 175 S C 0.546 175.186 174.600 0.066 0.000 1.232 175 S CA 0.471 58.701 58.200 0.050 0.000 0.988 175 S CB 1.044 64.272 63.200 0.048 0.000 1.034 175 S HN 1.671 nan 8.310 nan 0.000 0.569 176 V N 0.819 120.776 119.914 0.071 0.000 2.789 176 V HA 0.769 4.888 4.120 -0.002 0.000 0.311 176 V C -1.118 175.042 176.094 0.110 0.000 1.073 176 V CA -0.948 61.408 62.300 0.093 0.000 0.921 176 V CB 1.432 33.300 31.823 0.075 0.000 1.009 176 V HN 0.798 nan 8.190 nan 0.000 0.426 177 Q N 3.181 123.077 119.800 0.161 0.000 2.339 177 Q HA 0.635 4.974 4.340 -0.002 0.000 0.268 177 Q C -1.240 174.892 176.000 0.221 0.000 1.027 177 Q CA -0.445 55.473 55.803 0.192 0.000 0.759 177 Q CB 1.594 30.468 28.738 0.227 0.000 1.244 177 Q HN 1.024 nan 8.270 nan 0.000 0.464 178 L N 3.227 124.537 121.223 0.146 0.000 2.397 178 L HA 0.771 5.110 4.340 -0.002 0.000 0.271 178 L C -0.949 175.960 176.870 0.064 0.000 1.148 178 L CA 0.294 55.188 54.840 0.090 0.000 0.825 178 L CB 1.116 43.202 42.059 0.044 0.000 1.117 178 L HN 0.781 nan 8.230 nan 0.000 0.456 179 A N 4.414 127.214 122.820 -0.033 0.000 2.409 179 A HA 0.404 4.723 4.320 -0.002 0.000 0.300 179 A C -1.014 176.455 177.584 -0.192 0.000 1.273 179 A CA -0.706 51.150 52.037 -0.303 0.000 0.774 179 A CB 0.045 18.825 19.000 -0.365 0.000 1.144 179 A HN 0.713 nan 8.150 nan 0.000 0.472 180 D N 2.008 122.294 120.400 -0.190 0.000 2.317 180 D HA 0.274 4.913 4.640 -0.002 0.000 0.252 180 D C -0.658 175.477 176.300 -0.275 0.000 1.174 180 D CA 0.638 54.547 54.000 -0.151 0.000 0.866 180 D CB 0.737 41.519 40.800 -0.031 0.000 1.127 180 D HN 0.564 nan 8.370 nan 0.000 0.467 181 H N 1.617 120.306 119.070 -0.634 0.000 2.476 181 H HA 0.309 4.864 4.556 -0.002 0.000 0.328 181 H C -0.781 174.158 175.328 -0.649 0.000 1.073 181 H CA -0.224 55.405 56.048 -0.699 0.000 1.229 181 H CB 0.609 29.519 29.762 -1.421 0.000 1.432 181 H HN 0.299 nan 8.280 nan 0.000 0.477 182 Y N 1.428 121.680 120.300 -0.080 0.000 2.376 182 Y HA 0.360 4.909 4.550 -0.002 0.000 0.340 182 Y C -0.005 175.911 175.900 0.027 0.000 0.965 182 Y CA -0.642 57.465 58.100 0.013 0.000 1.078 182 Y CB 1.867 40.373 38.460 0.076 0.000 1.193 182 Y HN 0.554 nan 8.280 nan 0.000 0.452 183 Q N 2.738 122.663 119.800 0.207 0.000 2.416 183 Q HA 0.524 4.863 4.340 -0.002 0.000 0.281 183 Q C -1.966 174.117 176.000 0.139 0.000 1.067 183 Q CA -0.970 54.939 55.803 0.176 0.000 0.809 183 Q CB 2.885 31.760 28.738 0.229 0.000 1.418 183 Q HN 0.783 nan 8.270 nan 0.000 0.411 184 Q N 1.964 121.832 119.800 0.112 0.000 2.331 184 Q HA 0.518 4.857 4.340 -0.002 0.000 0.272 184 Q C -1.867 174.166 176.000 0.055 0.000 1.062 184 Q CA -0.565 55.270 55.803 0.054 0.000 0.806 184 Q CB 1.896 30.665 28.738 0.053 0.000 1.312 184 Q HN 0.675 nan 8.270 nan 0.000 0.431 185 N N 1.100 119.771 118.700 -0.049 0.000 2.296 185 N HA 0.570 5.309 4.740 -0.002 0.000 0.294 185 N C -1.727 173.761 175.510 -0.037 0.000 1.033 185 N CA -0.473 52.572 53.050 -0.009 0.000 0.839 185 N CB 2.309 40.713 38.487 -0.138 0.000 1.395 185 N HN 0.593 nan 8.380 nan 0.000 0.479 186 T N -1.526 113.135 114.554 0.179 0.000 2.893 186 T HA 0.630 4.978 4.350 -0.002 0.000 0.293 186 T C -3.039 171.872 174.700 0.351 0.000 1.027 186 T CA -2.243 59.982 62.100 0.209 0.000 0.988 186 T CB 2.162 71.105 68.868 0.126 0.000 1.043 186 T HN 0.098 nan 8.240 nan 0.000 0.461 187 P HA 0.329 nan 4.420 nan 0.000 0.272 187 P C 0.492 177.906 177.300 0.190 0.000 1.223 187 P CA -0.476 62.796 63.100 0.287 0.000 0.784 187 P CB 0.906 32.727 31.700 0.202 0.000 0.923 188 I N 0.170 120.832 120.570 0.154 0.000 2.703 188 I HA 0.057 4.226 4.170 -0.002 0.000 0.259 188 I C 1.593 177.757 176.117 0.077 0.000 1.151 188 I CA 0.682 62.045 61.300 0.105 0.000 1.470 188 I CB -0.395 37.654 38.000 0.083 0.000 1.112 188 I HN 0.418 nan 8.210 nan 0.000 0.437 189 G N 0.021 108.864 108.800 0.072 0.000 2.562 189 G HA2 0.079 4.038 3.960 -0.002 0.000 0.275 189 G HA3 0.079 4.038 3.960 -0.002 0.000 0.275 189 G C -0.415 174.515 174.900 0.050 0.000 1.196 189 G CA -0.176 44.955 45.100 0.051 0.000 0.908 189 G HN 0.135 nan 8.290 nan 0.000 0.524 190 D N -0.871 119.551 120.400 0.037 0.000 2.360 190 D HA 0.191 4.830 4.640 -0.002 0.000 0.210 190 D C 1.636 177.952 176.300 0.027 0.000 1.047 190 D CA 0.370 54.390 54.000 0.033 0.000 0.854 190 D CB 0.420 41.236 40.800 0.026 0.000 0.936 190 D HN 0.500 nan 8.370 nan 0.000 0.514 191 G N 1.390 110.203 108.800 0.021 0.000 2.667 191 G HA2 0.316 4.274 3.960 -0.002 0.000 0.250 191 G HA3 0.316 4.274 3.960 -0.002 0.000 0.250 191 G C -2.108 172.798 174.900 0.010 0.000 1.212 191 G CA -0.871 44.235 45.100 0.010 0.000 0.874 191 G HN -0.042 nan 8.290 nan 0.000 0.561 192 P HA 0.332 nan 4.420 nan 0.000 0.271 192 P C -0.119 177.170 177.300 -0.018 0.000 1.218 192 P CA -0.255 62.844 63.100 -0.002 0.000 0.780 192 P CB 1.307 33.001 31.700 -0.011 0.000 0.901 193 V N -0.180 119.732 119.914 -0.005 0.000 3.074 193 V HA 0.533 4.652 4.120 -0.002 0.000 0.314 193 V C -0.470 175.621 176.094 -0.003 0.000 1.117 193 V CA -1.296 60.983 62.300 -0.035 0.000 1.014 193 V CB 1.728 33.553 31.823 0.003 0.000 1.057 193 V HN 0.254 nan 8.190 nan 0.000 0.438 194 L N 2.596 123.800 121.223 -0.032 0.000 2.281 194 L HA 0.468 4.807 4.340 -0.002 0.000 0.285 194 L C -0.547 176.370 176.870 0.079 0.000 1.074 194 L CA -0.254 54.571 54.840 -0.025 0.000 0.817 194 L CB 0.962 42.952 42.059 -0.115 0.000 1.168 194 L HN 0.506 nan 8.230 nan 0.000 0.434 195 L N 6.483 127.738 121.223 0.054 0.000 2.257 195 L HA 0.467 4.806 4.340 -0.002 0.000 0.290 195 L C -1.972 174.945 176.870 0.078 0.000 1.044 195 L CA -1.675 53.203 54.840 0.063 0.000 0.810 195 L CB 1.084 43.168 42.059 0.041 0.000 1.193 195 L HN 0.407 nan 8.230 nan 0.000 0.425 196 P HA 0.316 nan 4.420 nan 0.000 0.283 196 P C -1.113 176.367 177.300 0.301 0.000 1.271 196 P CA -0.691 62.602 63.100 0.320 0.000 0.841 196 P CB 1.438 33.365 31.700 0.378 0.000 1.122 197 D N 0.342 120.962 120.400 0.366 0.000 2.377 197 D HA 0.129 4.768 4.640 -0.002 0.000 0.245 197 D C 0.244 176.646 176.300 0.171 0.000 1.196 197 D CA 0.091 54.177 54.000 0.143 0.000 0.962 197 D CB 0.233 41.041 40.800 0.012 0.000 1.127 197 D HN 0.260 nan 8.370 nan 0.000 0.471 198 N N 1.528 120.309 118.700 0.135 0.000 2.458 198 N HA 0.077 4.816 4.740 -0.002 0.000 0.258 198 N C 0.233 175.882 175.510 0.232 0.000 1.219 198 N CA 0.438 53.589 53.050 0.167 0.000 0.902 198 N CB 0.361 38.919 38.487 0.119 0.000 1.076 198 N HN 0.501 nan 8.380 nan 0.000 0.455 199 H N -1.027 118.106 119.070 0.105 0.000 2.863 199 H HA 0.389 4.944 4.556 -0.002 0.000 0.274 199 H C -1.416 174.007 175.328 0.158 0.000 1.457 199 H CA -0.864 55.232 56.048 0.080 0.000 1.151 199 H CB 0.718 30.432 29.762 -0.080 0.000 1.844 199 H HN 0.561 nan 8.280 nan 0.000 0.562 200 Y N -0.404 119.832 120.300 -0.106 0.000 2.625 200 Y HA 0.706 5.255 4.550 -0.002 0.000 0.338 200 Y C -1.839 173.927 175.900 -0.223 0.000 1.123 200 Y CA -1.375 56.545 58.100 -0.301 0.000 1.046 200 Y CB 1.467 39.618 38.460 -0.515 0.000 1.299 200 Y HN 0.552 nan 8.280 nan 0.000 0.464 201 L N 2.475 123.571 121.223 -0.212 0.000 2.334 201 L HA 0.688 5.027 4.340 -0.002 0.000 0.273 201 L C -0.237 176.565 176.870 -0.112 0.000 1.013 201 L CA -1.064 53.632 54.840 -0.240 0.000 0.816 201 L CB 2.055 43.981 42.059 -0.222 0.000 1.278 201 L HN 0.807 nan 8.230 nan 0.000 0.431 202 S N 1.236 116.872 115.700 -0.107 0.000 2.478 202 S HA 0.686 5.155 4.470 -0.002 0.000 0.312 202 S C -0.784 173.791 174.600 -0.042 0.000 1.094 202 S CA -0.476 57.712 58.200 -0.020 0.000 1.081 202 S CB 0.756 63.986 63.200 0.049 0.000 1.007 202 S HN 0.667 nan 8.310 nan 0.000 0.475 203 C N 4.015 123.293 119.300 -0.037 0.000 2.802 203 C HA 0.879 5.338 4.460 -0.002 0.000 0.307 203 C C -0.797 174.208 174.990 0.026 0.000 1.222 203 C CA -0.827 58.190 59.018 -0.002 0.000 1.580 203 C CB 1.262 28.986 27.740 -0.028 0.000 2.119 203 C HN 0.937 nan 8.230 nan 0.000 0.479 204 Q N 0.806 120.650 119.800 0.074 0.000 2.340 204 Q HA 0.783 5.122 4.340 -0.002 0.000 0.276 204 Q C -1.224 174.837 176.000 0.102 0.000 1.048 204 Q CA -0.218 55.615 55.803 0.051 0.000 0.832 204 Q CB 2.193 30.953 28.738 0.037 0.000 1.373 204 Q HN 0.914 nan 8.270 nan 0.000 0.409 205 S N 0.379 116.080 115.700 0.002 0.000 2.638 205 S HA 0.967 5.436 4.470 -0.002 0.000 0.274 205 S C -1.318 173.268 174.600 -0.022 0.000 1.157 205 S CA -0.418 57.807 58.200 0.041 0.000 0.826 205 S CB 1.851 65.125 63.200 0.122 0.000 1.139 205 S HN 1.179 nan 8.310 nan 0.000 0.474 206 A N 1.126 123.957 122.820 0.019 0.000 2.408 206 A HA 0.705 5.024 4.320 -0.002 0.000 0.295 206 A C -1.110 176.471 177.584 -0.006 0.000 1.040 206 A CA -0.743 51.291 52.037 -0.004 0.000 0.707 206 A CB 0.842 19.865 19.000 0.038 0.000 1.235 206 A HN 0.822 nan 8.150 nan 0.000 0.418 207 L N 2.519 123.700 121.223 -0.070 0.000 2.309 207 L HA 0.715 5.053 4.340 -0.002 0.000 0.282 207 L C 0.596 177.459 176.870 -0.011 0.000 1.036 207 L CA -0.349 54.402 54.840 -0.148 0.000 0.806 207 L CB 1.684 43.388 42.059 -0.593 0.000 1.220 207 L HN 0.943 nan 8.230 nan 0.000 0.429 208 S N 2.111 117.879 115.700 0.113 0.000 2.840 208 S HA 0.706 5.175 4.470 -0.002 0.000 0.307 208 S C -1.121 173.601 174.600 0.203 0.000 1.180 208 S CA -1.095 57.232 58.200 0.211 0.000 0.846 208 S CB 2.658 65.925 63.200 0.111 0.000 1.233 208 S HN 0.374 nan 8.310 nan 0.000 0.548 209 K N 0.873 121.344 120.400 0.120 0.000 2.375 209 K HA 0.457 4.776 4.320 -0.002 0.000 0.249 209 K C -1.789 174.929 176.600 0.195 0.000 0.942 209 K CA -0.495 55.850 56.287 0.096 0.000 0.806 209 K CB 1.849 34.339 32.500 -0.016 0.000 1.227 209 K HN 0.789 nan 8.250 nan 0.000 0.430 210 D N 3.693 124.329 120.400 0.394 0.000 2.393 210 D HA 0.132 4.770 4.640 -0.002 0.000 0.232 210 D C -1.437 174.905 176.300 0.069 0.000 1.192 210 D CA -2.148 51.925 54.000 0.121 0.000 0.882 210 D CB 1.144 41.906 40.800 -0.063 0.000 1.038 210 D HN 0.068 nan 8.370 nan 0.000 0.499 211 P HA -0.161 nan 4.420 nan 0.000 0.217 211 P C 0.457 177.755 177.300 -0.004 0.000 1.148 211 P CA 0.922 64.037 63.100 0.025 0.000 0.834 211 P CB 0.160 31.867 31.700 0.013 0.000 0.783 212 N N -1.047 117.632 118.700 -0.035 0.000 2.270 212 N HA 0.055 4.794 4.740 -0.002 0.000 0.198 212 N C 0.286 175.741 175.510 -0.091 0.000 1.117 212 N CA -0.128 52.892 53.050 -0.051 0.000 0.845 212 N CB -0.165 38.294 38.487 -0.047 0.000 0.980 212 N HN 0.332 nan 8.380 nan 0.000 0.486 213 E N 0.769 120.878 120.200 -0.152 0.000 2.156 213 E HA 0.302 4.651 4.350 -0.002 0.000 0.279 213 E C 0.316 176.829 176.600 -0.144 0.000 0.965 213 E CA -0.238 55.998 56.400 -0.273 0.000 0.789 213 E CB 0.933 30.187 29.700 -0.743 0.000 1.098 213 E HN 0.081 nan 8.360 nan 0.000 0.397 214 K N 2.759 123.113 120.400 -0.077 0.000 2.352 214 K HA 0.220 4.539 4.320 -0.002 0.000 0.194 214 K C 0.267 176.895 176.600 0.047 0.000 1.038 214 K CA 0.015 56.303 56.287 0.002 0.000 1.023 214 K CB 0.428 32.927 32.500 -0.002 0.000 0.840 214 K HN 0.326 nan 8.250 nan 0.000 0.519 215 R N 1.382 121.901 120.500 0.032 0.000 2.615 215 R HA 0.050 4.389 4.340 -0.002 0.000 0.270 215 R C -0.297 176.162 176.300 0.264 0.000 1.081 215 R CA -0.522 55.643 56.100 0.108 0.000 1.154 215 R CB 0.365 30.711 30.300 0.077 0.000 1.063 215 R HN -0.050 nan 8.270 nan 0.000 0.519 216 D N 1.936 122.508 120.400 0.286 0.000 2.401 216 D HA 0.006 4.645 4.640 -0.002 0.000 0.254 216 D C -0.475 176.147 176.300 0.537 0.000 1.192 216 D CA 0.698 54.942 54.000 0.406 0.000 0.885 216 D CB 0.329 41.359 40.800 0.384 0.000 1.147 216 D HN 0.521 nan 8.370 nan 0.000 0.478 217 H N 1.398 120.503 119.070 0.059 0.000 2.918 217 H HA 0.540 5.095 4.556 -0.001 0.000 0.303 217 H C -1.551 173.194 175.328 -0.972 0.000 1.380 217 H CA -1.138 54.676 56.048 -0.389 0.000 1.134 217 H CB 0.882 30.545 29.762 -0.165 0.000 1.842 217 H HN 0.429 nan 8.280 nan 0.000 0.533 218 M N 1.821 120.867 119.600 -0.922 0.000 2.365 218 M HA 0.493 4.972 4.480 -0.002 0.000 0.287 218 M C -2.163 174.093 176.300 -0.074 0.000 1.154 218 M CA -0.710 54.233 55.300 -0.595 0.000 0.941 218 M CB 2.283 34.486 32.600 -0.662 0.000 1.704 218 M HN 0.369 nan 8.290 nan 0.000 0.479 219 V N 4.670 124.600 119.914 0.026 0.000 2.483 219 V HA 0.686 4.804 4.120 -0.002 0.000 0.295 219 V C -1.024 175.118 176.094 0.081 0.000 1.035 219 V CA -0.721 61.615 62.300 0.060 0.000 0.896 219 V CB 1.704 33.562 31.823 0.058 0.000 0.986 219 V HN 0.784 nan 8.190 nan 0.000 0.447 220 L N 5.631 126.911 121.223 0.094 0.000 2.410 220 L HA 0.775 5.114 4.340 -0.002 0.000 0.270 220 L C -1.275 175.613 176.870 0.030 0.000 0.983 220 L CA -0.446 54.462 54.840 0.113 0.000 0.822 220 L CB 1.782 44.011 42.059 0.284 0.000 1.285 220 L HN 0.622 nan 8.230 nan 0.000 0.409 221 L N 4.256 125.482 121.223 0.005 0.000 2.356 221 L HA 0.722 5.061 4.340 -0.002 0.000 0.277 221 L C -1.080 175.724 176.870 -0.110 0.000 0.996 221 L CA 0.142 54.930 54.840 -0.087 0.000 0.822 221 L CB 1.605 43.644 42.059 -0.033 0.000 1.256 221 L HN 0.830 nan 8.230 nan 0.000 0.413 222 E N 3.962 123.990 120.200 -0.288 0.000 2.331 222 E HA 0.537 4.886 4.350 -0.002 0.000 0.275 222 E C -2.002 174.330 176.600 -0.447 0.000 0.895 222 E CA -0.594 55.692 56.400 -0.190 0.000 0.753 222 E CB 1.499 31.180 29.700 -0.033 0.000 1.216 222 E HN 0.521 nan 8.360 nan 0.000 0.434 223 F N 2.284 122.251 119.950 0.028 0.000 2.547 223 F HA 0.551 5.077 4.527 -0.002 0.000 0.316 223 F C -0.707 175.095 175.800 0.003 0.000 1.121 223 F CA -0.731 57.285 58.000 0.026 0.000 0.911 223 F CB 2.185 41.197 39.000 0.020 0.000 1.179 223 F HN 0.160 nan 8.300 nan 0.000 0.443 224 V N 1.887 121.896 119.914 0.158 0.000 2.760 224 V HA 0.679 4.797 4.120 -0.002 0.000 0.309 224 V C -0.732 175.362 176.094 -0.001 0.000 1.077 224 V CA -0.613 61.712 62.300 0.042 0.000 0.910 224 V CB 2.438 34.251 31.823 -0.017 0.000 1.008 224 V HN 0.816 nan 8.190 nan 0.000 0.424 225 T N 2.988 117.498 114.554 -0.073 0.000 2.893 225 T HA 0.743 5.092 4.350 -0.002 0.000 0.293 225 T C -0.112 174.415 174.700 -0.289 0.000 1.027 225 T CA -0.306 61.706 62.100 -0.146 0.000 0.988 225 T CB 1.905 70.718 68.868 -0.090 0.000 1.043 225 T HN 0.992 nan 8.240 nan 0.000 0.461 226 A N 1.810 124.350 122.820 -0.467 0.000 2.322 226 A HA 0.930 5.249 4.320 -0.002 0.000 0.269 226 A C 0.228 177.521 177.584 -0.485 0.000 1.094 226 A CA -0.213 51.455 52.037 -0.615 0.000 0.807 226 A CB 0.218 18.483 19.000 -1.224 0.000 1.047 226 A HN 1.289 nan 8.150 nan 0.000 0.487 227 A N -0.516 121.952 122.820 -0.587 0.000 2.515 227 A HA 0.778 5.097 4.320 -0.002 0.000 0.299 227 A C 0.564 177.814 177.584 -0.557 0.000 1.179 227 A CA 0.011 51.723 52.037 -0.542 0.000 0.656 227 A CB -0.016 18.586 19.000 -0.664 0.000 1.306 227 A HN 2.653 nan 8.150 nan 0.000 0.459 228 G N -1.390 107.286 108.800 -0.208 0.000 2.141 228 G HA2 -0.069 3.889 3.960 -0.002 0.000 0.231 228 G HA3 -0.069 3.889 3.960 -0.002 0.000 0.231 228 G C -0.085 174.872 174.900 0.094 0.000 0.984 228 G CA 0.568 45.727 45.100 0.099 0.000 0.660 228 G HN 1.161 nan 8.290 nan 0.000 0.525 229 I N 0.000 120.609 120.570 0.065 0.000 2.984 229 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 229 I CA 0.000 61.369 61.300 0.115 0.000 1.566 229 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494