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 3gry_1_A DATA FIRST_RESID 10 DATA SEQUENCE QCFLIDKNFV NKAVESANLT KDDVVLEIGL GKGILTEELA KNAKKVYVIE DATA SEQUENCE IDKSLEPYAN KLKELYNNIE IIWGDALKVD LNKLDFNKVV ANLPYQISSP DATA SEQUENCE ITFKLIKRGF DLAVLMYQYE FAKRMVAAAG TKDYGRLSVA VQSRADVEIV DATA SEQUENCE AKVPPSAFYP KPKVYSAIVK IKPNKGKYHI ENENFFDDFL RAIFQHRNKS DATA SEQUENCE VRKALIDSSK ELNYNKDEMK KILEDFLNTN SEIKNLINEK VFKLSVKDIV DATA SEQUENCE NLSNEFYRFL QNR 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 175.617 176.000 -0.638 0.000 1.003 10 Q CA 0.000 55.565 55.803 -0.397 0.000 1.022 10 Q CB 0.000 28.529 28.738 -0.348 0.000 1.108 11 C N 3.733 122.776 119.300 -0.429 0.000 2.225 11 C HA 0.812 5.270 4.460 -0.004 0.000 0.328 11 C C -0.212 174.723 174.990 -0.092 0.000 1.187 11 C CA -0.787 58.015 59.018 -0.360 0.000 1.665 11 C CB -1.916 25.580 27.740 -0.407 0.000 2.253 11 C HN 0.664 nan 8.230 nan 0.000 0.497 12 F N 3.505 123.525 119.950 0.117 0.000 2.412 12 F HA 0.352 4.877 4.527 -0.004 0.000 0.348 12 F C 0.386 176.362 175.800 0.293 0.000 1.102 12 F CA -1.151 56.942 58.000 0.156 0.000 1.196 12 F CB 0.288 39.342 39.000 0.090 0.000 1.144 12 F HN 0.274 nan 8.300 nan 0.000 0.541 13 L N 5.733 127.226 121.223 0.450 0.000 2.433 13 L HA 0.217 4.554 4.340 -0.004 0.000 0.275 13 L C 0.615 177.552 176.870 0.111 0.000 1.128 13 L CA 0.417 55.375 54.840 0.198 0.000 0.875 13 L CB -0.171 41.965 42.059 0.128 0.000 1.171 13 L HN 0.659 nan 8.230 nan 0.000 0.463 14 I N -0.376 120.228 120.570 0.056 0.000 4.187 14 I HA 0.344 4.512 4.170 -0.004 0.000 0.326 14 I C 0.218 176.349 176.117 0.024 0.000 1.302 14 I CA -0.169 61.169 61.300 0.063 0.000 1.196 14 I CB 0.274 38.340 38.000 0.110 0.000 1.095 14 I HN 0.386 nan 8.210 nan 0.000 0.411 15 D N 2.949 123.351 120.400 0.003 0.000 2.380 15 D HA 0.082 4.720 4.640 -0.004 0.000 0.230 15 D C 0.939 177.265 176.300 0.043 0.000 1.154 15 D CA 0.019 54.045 54.000 0.042 0.000 0.859 15 D CB 1.729 42.610 40.800 0.135 0.000 1.045 15 D HN 0.093 nan 8.370 nan 0.000 0.495 16 K N 3.280 123.680 120.400 0.000 0.000 2.362 16 K HA -0.056 4.261 4.320 -0.004 0.000 0.200 16 K C 1.262 177.828 176.600 -0.057 0.000 1.046 16 K CA 0.857 57.134 56.287 -0.017 0.000 0.952 16 K CB 0.164 32.652 32.500 -0.021 0.000 0.753 16 K HN 0.286 nan 8.250 nan 0.000 0.466 17 N N -0.143 118.482 118.700 -0.126 0.000 2.166 17 N HA -0.146 4.592 4.740 -0.004 0.000 0.186 17 N C 1.192 176.500 175.510 -0.338 0.000 1.019 17 N CA 1.241 54.127 53.050 -0.273 0.000 0.856 17 N CB -0.175 38.053 38.487 -0.430 0.000 0.993 17 N HN 0.219 nan 8.380 nan 0.000 0.426 18 F N 0.414 120.325 119.950 -0.065 0.000 2.416 18 F HA 0.072 4.598 4.527 -0.002 0.000 0.296 18 F C 2.293 178.064 175.800 -0.048 0.000 1.099 18 F CA 0.079 58.041 58.000 -0.063 0.000 1.427 18 F CB -0.520 38.412 39.000 -0.113 0.000 1.079 18 F HN -0.216 nan 8.300 nan 0.000 0.536 19 V N 0.424 120.397 119.914 0.098 0.000 2.261 19 V HA -0.299 3.819 4.120 -0.004 0.000 0.246 19 V C 2.163 178.265 176.094 0.014 0.000 1.047 19 V CA 1.946 64.271 62.300 0.041 0.000 1.015 19 V CB -0.676 31.154 31.823 0.012 0.000 0.642 19 V HN 0.295 nan 8.190 nan 0.000 0.446 20 N N 0.376 119.068 118.700 -0.013 0.000 2.094 20 N HA -0.220 4.517 4.740 -0.004 0.000 0.191 20 N C 1.801 177.302 175.510 -0.016 0.000 1.023 20 N CA 1.734 54.768 53.050 -0.027 0.000 0.857 20 N CB -0.420 38.035 38.487 -0.053 0.000 1.013 20 N HN 0.442 nan 8.380 nan 0.000 0.426 21 K N 1.115 121.508 120.400 -0.012 0.000 2.002 21 K HA 0.041 4.359 4.320 -0.004 0.000 0.209 21 K C 1.879 178.508 176.600 0.048 0.000 1.048 21 K CA 1.464 57.762 56.287 0.017 0.000 0.930 21 K CB -0.690 31.834 32.500 0.040 0.000 0.714 21 K HN 0.105 nan 8.250 nan 0.000 0.438 22 A N 0.236 123.096 122.820 0.067 0.000 1.883 22 A HA -0.149 4.169 4.320 -0.004 0.000 0.217 22 A C 2.366 179.966 177.584 0.025 0.000 1.186 22 A CA 2.078 54.148 52.037 0.054 0.000 0.624 22 A CB -1.040 17.991 19.000 0.052 0.000 0.822 22 A HN 0.147 nan 8.150 nan 0.000 0.444 23 V N 0.423 120.343 119.914 0.011 0.000 2.282 23 V HA -0.289 3.829 4.120 -0.004 0.000 0.249 23 V C 2.723 178.819 176.094 0.004 0.000 1.057 23 V CA 2.428 64.726 62.300 -0.004 0.000 1.032 23 V CB -0.688 31.126 31.823 -0.015 0.000 0.645 23 V HN 0.711 nan 8.190 nan 0.000 0.447 24 E N -0.032 120.173 120.200 0.008 0.000 2.047 24 E HA -0.215 4.133 4.350 -0.004 0.000 0.191 24 E C 2.473 179.086 176.600 0.021 0.000 0.987 24 E CA 1.642 58.048 56.400 0.010 0.000 0.799 24 E CB -0.301 29.402 29.700 0.006 0.000 0.752 24 E HN 0.502 nan 8.360 nan 0.000 0.449 25 S N -0.388 115.330 115.700 0.031 0.000 2.440 25 S HA -0.102 4.366 4.470 -0.004 0.000 0.238 25 S C 1.763 176.388 174.600 0.040 0.000 1.010 25 S CA 1.146 59.371 58.200 0.042 0.000 0.972 25 S CB -0.186 63.048 63.200 0.057 0.000 0.774 25 S HN 0.403 nan 8.310 nan 0.000 0.501 26 A N 0.977 123.815 122.820 0.029 0.000 2.208 26 A HA 0.219 4.537 4.320 -0.004 0.000 0.209 26 A C 0.876 178.478 177.584 0.030 0.000 1.161 26 A CA 0.670 52.724 52.037 0.027 0.000 0.782 26 A CB -0.583 18.424 19.000 0.011 0.000 0.816 26 A HN 0.643 nan 8.150 nan 0.000 0.477 27 N N -0.573 118.143 118.700 0.027 0.000 2.667 27 N HA -0.143 4.595 4.740 -0.004 0.000 0.263 27 N C -0.697 174.827 175.510 0.024 0.000 1.038 27 N CA 0.466 53.532 53.050 0.026 0.000 0.749 27 N CB -1.772 36.734 38.487 0.033 0.000 0.892 27 N HN 0.489 nan 8.380 nan 0.000 0.546 28 L N 0.475 121.707 121.223 0.016 0.000 2.349 28 L HA 0.421 4.758 4.340 -0.004 0.000 0.275 28 L C 1.208 178.085 176.870 0.013 0.000 1.115 28 L CA -0.090 54.758 54.840 0.014 0.000 0.820 28 L CB 1.107 43.168 42.059 0.002 0.000 1.135 28 L HN 0.476 nan 8.230 nan 0.000 0.445 29 T N -1.581 112.983 114.554 0.016 0.000 2.907 29 T HA 0.339 4.687 4.350 -0.004 0.000 0.290 29 T C 0.564 175.272 174.700 0.012 0.000 1.066 29 T CA -1.031 61.077 62.100 0.014 0.000 1.012 29 T CB 1.846 70.724 68.868 0.017 0.000 1.184 29 T HN 0.302 nan 8.240 nan 0.000 0.522 30 K N 0.464 120.870 120.400 0.011 0.000 2.574 30 K HA 0.008 4.326 4.320 -0.004 0.000 0.193 30 K C 0.178 176.786 176.600 0.012 0.000 1.035 30 K CA 0.503 56.795 56.287 0.009 0.000 0.982 30 K CB -0.263 32.242 32.500 0.009 0.000 0.795 30 K HN 0.539 nan 8.250 nan 0.000 0.491 31 D N 0.383 120.793 120.400 0.017 0.000 2.369 31 D HA 0.014 4.651 4.640 -0.004 0.000 0.211 31 D C -0.274 176.045 176.300 0.032 0.000 1.077 31 D CA 0.194 54.208 54.000 0.023 0.000 0.842 31 D CB 0.464 41.277 40.800 0.022 0.000 0.947 31 D HN 0.050 nan 8.370 nan 0.000 0.509 32 D N 0.540 120.960 120.400 0.033 0.000 2.210 32 D HA 0.186 4.823 4.640 -0.004 0.000 0.249 32 D C 0.043 176.373 176.300 0.051 0.000 1.078 32 D CA -0.252 53.778 54.000 0.050 0.000 0.875 32 D CB 2.613 43.441 40.800 0.047 0.000 1.175 32 D HN -0.224 nan 8.370 nan 0.000 0.440 33 V N 2.591 122.560 119.914 0.091 0.000 2.398 33 V HA 0.274 4.391 4.120 -0.004 0.000 0.286 33 V C 0.334 176.530 176.094 0.169 0.000 1.026 33 V CA -0.751 61.615 62.300 0.110 0.000 0.868 33 V CB 1.776 33.701 31.823 0.170 0.000 0.982 33 V HN 0.240 nan 8.190 nan 0.000 0.443 34 V N 5.851 125.815 119.914 0.083 0.000 2.547 34 V HA 0.473 4.590 4.120 -0.004 0.000 0.299 34 V C -0.311 175.769 176.094 -0.025 0.000 1.040 34 V CA -0.690 61.636 62.300 0.043 0.000 0.913 34 V CB 1.822 33.629 31.823 -0.026 0.000 0.992 34 V HN 0.688 nan 8.190 nan 0.000 0.449 35 L N 4.173 125.274 121.223 -0.202 0.000 2.272 35 L HA 0.554 4.891 4.340 -0.004 0.000 0.289 35 L C -0.122 176.578 176.870 -0.282 0.000 1.032 35 L CA 0.235 54.836 54.840 -0.400 0.000 0.810 35 L CB 1.171 42.558 42.059 -1.120 0.000 1.205 35 L HN 0.818 nan 8.230 nan 0.000 0.422 36 E N 5.280 125.359 120.200 -0.201 0.000 2.175 36 E HA 0.336 4.684 4.350 -0.004 0.000 0.278 36 E C -1.110 175.386 176.600 -0.174 0.000 0.969 36 E CA -0.816 55.480 56.400 -0.173 0.000 0.796 36 E CB 1.045 30.660 29.700 -0.141 0.000 1.104 36 E HN 0.557 nan 8.360 nan 0.000 0.395 37 I N 4.108 124.581 120.570 -0.163 0.000 2.291 37 I HA 0.342 4.509 4.170 -0.004 0.000 0.290 37 I C 0.519 176.571 176.117 -0.108 0.000 1.050 37 I CA 0.219 61.435 61.300 -0.139 0.000 1.245 37 I CB -0.105 37.813 38.000 -0.136 0.000 1.405 37 I HN 0.767 nan 8.210 nan 0.000 0.478 38 G N 5.139 113.880 108.800 -0.098 0.000 3.322 38 G HA2 -0.153 3.804 3.960 -0.004 0.000 0.686 38 G HA3 -0.153 3.804 3.960 -0.004 0.000 0.686 38 G C 0.039 174.891 174.900 -0.080 0.000 1.015 38 G CA -0.344 44.717 45.100 -0.064 0.000 0.826 38 G HN 0.606 nan 8.290 nan 0.000 0.538 39 L N 3.531 124.700 121.223 -0.089 0.000 2.095 39 L HA 0.468 4.806 4.340 -0.004 0.000 0.204 39 L C 2.426 179.188 176.870 -0.179 0.000 1.080 39 L CA 3.131 57.895 54.840 -0.127 0.000 0.759 39 L CB -0.696 41.290 42.059 -0.121 0.000 0.914 39 L HN 2.624 nan 8.230 nan 0.000 0.439 40 G N -0.168 108.508 108.800 -0.207 0.000 2.629 40 G HA2 -0.401 3.556 3.960 -0.004 0.000 0.313 40 G HA3 -0.401 3.556 3.960 -0.004 0.000 0.313 40 G C 0.902 175.269 174.900 -0.889 0.000 1.217 40 G CA 0.526 45.322 45.100 -0.508 0.000 0.994 40 G HN 0.285 nan 8.290 nan 0.000 0.549 41 K N 2.213 122.114 120.400 -0.832 0.000 2.374 41 K HA 0.316 4.634 4.320 -0.004 0.000 0.196 41 K C 1.801 178.139 176.600 -0.436 0.000 1.023 41 K CA 1.184 56.944 56.287 -0.877 0.000 1.103 41 K CB 0.372 32.537 32.500 -0.557 0.000 0.848 41 K HN 2.052 nan 8.250 nan 0.000 0.528 42 G N 1.940 110.570 108.800 -0.283 0.000 2.143 42 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.249 42 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.249 42 G C 0.883 175.733 174.900 -0.084 0.000 0.981 42 G CA 0.408 45.433 45.100 -0.125 0.000 0.665 42 G HN 0.307 nan 8.290 nan 0.000 0.528 43 I N -0.618 119.898 120.570 -0.091 0.000 2.286 43 I HA -0.034 4.134 4.170 -0.004 0.000 0.245 43 I C 2.581 178.664 176.117 -0.056 0.000 1.104 43 I CA 1.321 62.590 61.300 -0.052 0.000 1.397 43 I CB -0.275 37.704 38.000 -0.035 0.000 1.072 43 I HN 0.281 nan 8.210 nan 0.000 0.417 44 L N 0.496 121.683 121.223 -0.061 0.000 2.093 44 L HA -0.134 4.204 4.340 -0.004 0.000 0.208 44 L C 2.445 179.258 176.870 -0.095 0.000 1.085 44 L CA 2.041 56.844 54.840 -0.062 0.000 0.755 44 L CB -0.913 41.118 42.059 -0.047 0.000 0.904 44 L HN 0.169 nan 8.230 nan 0.000 0.435 45 T N -0.724 113.763 114.554 -0.112 0.000 2.684 45 T HA -0.264 4.084 4.350 -0.004 0.000 0.267 45 T C 1.722 176.298 174.700 -0.206 0.000 1.036 45 T CA 1.759 63.773 62.100 -0.144 0.000 1.148 45 T CB -0.254 68.536 68.868 -0.131 0.000 0.863 45 T HN 0.512 nan 8.240 nan 0.000 0.436 46 E N 0.620 120.700 120.200 -0.201 0.000 2.077 46 E HA -0.193 4.155 4.350 -0.004 0.000 0.193 46 E C 2.203 178.619 176.600 -0.307 0.000 0.989 46 E CA 0.981 57.187 56.400 -0.323 0.000 0.800 46 E CB 0.060 29.679 29.700 -0.136 0.000 0.746 46 E HN 0.316 nan 8.360 nan 0.000 0.452 47 E N 0.575 120.676 120.200 -0.165 0.000 2.110 47 E HA -0.169 4.178 4.350 -0.004 0.000 0.193 47 E C 2.289 178.814 176.600 -0.126 0.000 0.988 47 E CA 0.719 57.049 56.400 -0.116 0.000 0.804 47 E CB -0.203 29.456 29.700 -0.069 0.000 0.745 47 E HN 0.422 nan 8.360 nan 0.000 0.458 48 L N 0.270 121.408 121.223 -0.142 0.000 2.017 48 L HA -0.130 4.208 4.340 -0.004 0.000 0.208 48 L C 2.524 179.299 176.870 -0.159 0.000 1.073 48 L CA 1.232 55.995 54.840 -0.129 0.000 0.745 48 L CB -0.615 41.369 42.059 -0.124 0.000 0.894 48 L HN 0.055 nan 8.230 nan 0.000 0.432 49 A N 0.066 122.731 122.820 -0.258 0.000 1.969 49 A HA -0.189 4.128 4.320 -0.004 0.000 0.218 49 A C 2.315 179.771 177.584 -0.214 0.000 1.169 49 A CA 1.463 53.324 52.037 -0.294 0.000 0.635 49 A CB -0.293 18.387 19.000 -0.533 0.000 0.810 49 A HN 0.302 nan 8.150 nan 0.000 0.445 50 K N -0.316 119.953 120.400 -0.219 0.000 2.057 50 K HA -0.063 4.254 4.320 -0.004 0.000 0.207 50 K C 1.155 177.739 176.600 -0.027 0.000 1.049 50 K CA 1.461 57.714 56.287 -0.058 0.000 0.931 50 K CB -0.072 32.407 32.500 -0.036 0.000 0.714 50 K HN 0.430 nan 8.250 nan 0.000 0.440 51 N N -0.653 118.018 118.700 -0.049 0.000 2.220 51 N HA 0.099 4.836 4.740 -0.004 0.000 0.195 51 N C -0.377 175.120 175.510 -0.022 0.000 1.123 51 N CA 0.105 53.139 53.050 -0.026 0.000 0.874 51 N CB 1.147 39.619 38.487 -0.026 0.000 0.995 51 N HN 0.039 nan 8.380 nan 0.000 0.498 52 A N 0.472 123.270 122.820 -0.035 0.000 2.350 52 A HA 0.364 4.682 4.320 -0.004 0.000 0.318 52 A C 1.106 178.675 177.584 -0.025 0.000 1.132 52 A CA -0.533 51.489 52.037 -0.025 0.000 0.811 52 A CB 1.951 20.931 19.000 -0.033 0.000 1.313 52 A HN -0.062 nan 8.150 nan 0.000 0.454 53 K N -0.345 120.047 120.400 -0.014 0.000 2.097 53 K HA -0.088 4.230 4.320 -0.004 0.000 0.206 53 K C 0.440 177.015 176.600 -0.041 0.000 1.049 53 K CA 1.848 58.126 56.287 -0.015 0.000 0.933 53 K CB -0.047 32.452 32.500 -0.002 0.000 0.717 53 K HN 0.594 nan 8.250 nan 0.000 0.442 54 K N -0.603 119.758 120.400 -0.066 0.000 2.578 54 K HA 0.213 4.530 4.320 -0.004 0.000 0.269 54 K C -2.207 174.296 176.600 -0.162 0.000 0.941 54 K CA -0.725 55.482 56.287 -0.133 0.000 0.847 54 K CB 2.290 34.687 32.500 -0.172 0.000 1.397 54 K HN -0.111 nan 8.250 nan 0.000 0.422 55 V N 4.645 124.426 119.914 -0.222 0.000 2.525 55 V HA 0.491 4.609 4.120 -0.004 0.000 0.299 55 V C -1.760 174.170 176.094 -0.273 0.000 1.034 55 V CA -0.479 61.700 62.300 -0.203 0.000 0.863 55 V CB 1.038 32.769 31.823 -0.154 0.000 0.999 55 V HN 0.704 nan 8.190 nan 0.000 0.423 56 Y N 5.041 125.264 120.300 -0.129 0.000 2.336 56 Y HA 0.533 5.081 4.550 -0.003 0.000 0.335 56 Y C 0.418 176.192 175.900 -0.210 0.000 1.046 56 Y CA -0.249 57.753 58.100 -0.164 0.000 1.198 56 Y CB 1.555 39.908 38.460 -0.179 0.000 1.182 56 Y HN 0.441 nan 8.280 nan 0.000 0.502 57 V N 6.072 125.941 119.914 -0.073 0.000 2.384 57 V HA 0.353 4.470 4.120 -0.004 0.000 0.287 57 V C -0.090 175.882 176.094 -0.204 0.000 1.020 57 V CA -0.945 61.259 62.300 -0.161 0.000 0.850 57 V CB 1.247 32.945 31.823 -0.208 0.000 0.987 57 V HN 0.557 nan 8.190 nan 0.000 0.436 58 I N 4.346 124.807 120.570 -0.181 0.000 2.312 58 I HA 0.516 4.683 4.170 -0.004 0.000 0.290 58 I C -0.181 175.847 176.117 -0.148 0.000 1.008 58 I CA -0.182 61.017 61.300 -0.168 0.000 1.226 58 I CB 1.282 39.206 38.000 -0.127 0.000 1.371 58 I HN 0.570 nan 8.210 nan 0.000 0.468 59 E N 6.031 126.132 120.200 -0.165 0.000 2.256 59 E HA 0.353 4.700 4.350 -0.004 0.000 0.268 59 E C -0.256 176.438 176.600 0.156 0.000 0.877 59 E CA -0.457 55.917 56.400 -0.044 0.000 0.757 59 E CB 1.961 31.580 29.700 -0.135 0.000 1.183 59 E HN 0.612 nan 8.360 nan 0.000 0.418 60 I N 2.046 122.709 120.570 0.155 0.000 3.030 60 I HA 0.120 4.287 4.170 -0.004 0.000 0.270 60 I C -0.099 176.141 176.117 0.205 0.000 1.211 60 I CA 0.353 61.753 61.300 0.167 0.000 1.479 60 I CB 0.534 38.583 38.000 0.081 0.000 1.105 60 I HN 0.426 nan 8.210 nan 0.000 0.447 61 D N 1.020 121.564 120.400 0.240 0.000 2.329 61 D HA 0.100 4.738 4.640 -0.004 0.000 0.232 61 D C 0.764 177.183 176.300 0.197 0.000 1.088 61 D CA -0.115 53.994 54.000 0.182 0.000 0.835 61 D CB 1.102 41.994 40.800 0.154 0.000 1.078 61 D HN -0.083 nan 8.370 nan 0.000 0.495 62 K N 1.645 122.024 120.400 -0.035 0.000 2.439 62 K HA 0.009 4.327 4.320 -0.004 0.000 0.197 62 K C 1.321 177.814 176.600 -0.178 0.000 1.041 62 K CA 0.250 56.325 56.287 -0.353 0.000 0.970 62 K CB 0.198 32.459 32.500 -0.398 0.000 0.773 62 K HN 0.301 nan 8.250 nan 0.000 0.479 63 S N 1.228 116.918 115.700 -0.016 0.000 2.515 63 S HA 0.039 4.506 4.470 -0.004 0.000 0.231 63 S C 1.555 176.229 174.600 0.123 0.000 0.987 63 S CA 0.513 58.736 58.200 0.038 0.000 0.936 63 S CB -0.018 63.222 63.200 0.066 0.000 0.766 63 S HN 0.242 nan 8.310 nan 0.000 0.528 64 L N 0.846 122.184 121.223 0.192 0.000 2.628 64 L HA 0.226 4.563 4.340 -0.004 0.000 0.229 64 L C 2.093 179.198 176.870 0.393 0.000 1.137 64 L CA 0.162 55.194 54.840 0.319 0.000 0.909 64 L CB -0.245 41.967 42.059 0.255 0.000 1.137 64 L HN 0.263 nan 8.230 nan 0.000 0.470 65 E N 1.356 121.708 120.200 0.253 0.000 2.118 65 E HA -0.203 4.144 4.350 -0.004 0.000 0.195 65 E C -0.640 176.076 176.600 0.193 0.000 0.992 65 E CA 1.291 57.850 56.400 0.266 0.000 0.804 65 E CB -0.340 29.351 29.700 -0.016 0.000 0.741 65 E HN 0.316 nan 8.360 nan 0.000 0.458 66 P HA -0.186 nan 4.420 nan 0.000 0.216 66 P C 0.447 177.702 177.300 -0.076 0.000 1.150 66 P CA 1.350 64.418 63.100 -0.054 0.000 0.843 66 P CB -0.131 31.457 31.700 -0.187 0.000 0.787 67 Y N -0.450 119.882 120.300 0.054 0.000 2.242 67 Y HA -0.111 4.435 4.550 -0.006 0.000 0.291 67 Y C 2.598 178.530 175.900 0.053 0.000 1.137 67 Y CA 1.169 59.288 58.100 0.033 0.000 1.181 67 Y CB -1.377 37.080 38.460 -0.005 0.000 0.989 67 Y HN -0.090 nan 8.280 nan 0.000 0.527 68 A N 0.612 123.587 122.820 0.258 0.000 1.858 68 A HA -0.207 4.111 4.320 -0.004 0.000 0.216 68 A C 2.062 179.735 177.584 0.149 0.000 1.190 68 A CA 1.959 54.110 52.037 0.191 0.000 0.617 68 A CB -0.739 18.436 19.000 0.292 0.000 0.827 68 A HN 0.414 nan 8.150 nan 0.000 0.443 69 N N 0.021 118.807 118.700 0.143 0.000 2.223 69 N HA -0.138 4.600 4.740 -0.004 0.000 0.185 69 N C 1.882 177.427 175.510 0.058 0.000 1.016 69 N CA 1.948 55.053 53.050 0.091 0.000 0.863 69 N CB -0.415 38.113 38.487 0.069 0.000 0.983 69 N HN 0.660 nan 8.380 nan 0.000 0.429 70 K N 1.296 121.725 120.400 0.048 0.000 2.057 70 K HA 0.025 4.343 4.320 -0.004 0.000 0.206 70 K C 2.308 178.949 176.600 0.069 0.000 1.050 70 K CA 0.874 57.181 56.287 0.032 0.000 0.935 70 K CB -1.031 31.470 32.500 0.001 0.000 0.715 70 K HN 0.140 nan 8.250 nan 0.000 0.439 71 L N 0.354 121.645 121.223 0.113 0.000 2.093 71 L HA -0.096 4.241 4.340 -0.004 0.000 0.208 71 L C 2.667 179.642 176.870 0.176 0.000 1.085 71 L CA 1.249 56.195 54.840 0.177 0.000 0.755 71 L CB -0.101 42.046 42.059 0.147 0.000 0.904 71 L HN 0.302 nan 8.230 nan 0.000 0.435 72 K N 0.061 120.527 120.400 0.110 0.000 2.362 72 K HA -0.156 4.162 4.320 -0.004 0.000 0.200 72 K C 1.592 178.222 176.600 0.049 0.000 1.046 72 K CA 0.925 57.262 56.287 0.084 0.000 0.952 72 K CB 0.002 32.543 32.500 0.069 0.000 0.753 72 K HN 0.411 nan 8.250 nan 0.000 0.466 73 E N 0.188 120.406 120.200 0.031 0.000 2.442 73 E HA 0.010 4.358 4.350 -0.004 0.000 0.195 73 E C 1.357 177.915 176.600 -0.069 0.000 1.030 73 E CA 0.311 56.704 56.400 -0.011 0.000 0.869 73 E CB 0.333 30.027 29.700 -0.010 0.000 0.857 73 E HN 0.247 nan 8.360 nan 0.000 0.505 74 L N -1.295 119.862 121.223 -0.110 0.000 2.717 74 L HA 0.242 4.580 4.340 -0.004 0.000 0.239 74 L C -0.188 176.312 176.870 -0.617 0.000 1.086 74 L CA -0.004 54.613 54.840 -0.371 0.000 0.897 74 L CB 0.339 42.122 42.059 -0.460 0.000 1.214 74 L HN -0.022 nan 8.230 nan 0.000 0.508 75 Y N 0.713 121.006 120.300 -0.013 0.000 2.373 75 Y HA 0.209 4.755 4.550 -0.006 0.000 0.336 75 Y C 0.576 176.462 175.900 -0.023 0.000 0.979 75 Y CA -1.285 56.803 58.100 -0.020 0.000 1.080 75 Y CB 1.048 39.493 38.460 -0.026 0.000 1.190 75 Y HN -0.013 nan 8.280 nan 0.000 0.446 76 N N -0.359 118.403 118.700 0.103 0.000 2.336 76 N HA -0.065 4.672 4.740 -0.004 0.000 0.189 76 N C -0.079 175.449 175.510 0.029 0.000 1.113 76 N CA 0.160 53.239 53.050 0.048 0.000 0.858 76 N CB 0.047 38.547 38.487 0.021 0.000 0.970 76 N HN 0.533 nan 8.380 nan 0.000 0.471 77 N N 0.795 119.520 118.700 0.042 0.000 2.389 77 N HA 0.150 4.887 4.740 -0.004 0.000 0.260 77 N C -0.947 174.515 175.510 -0.080 0.000 1.191 77 N CA -0.392 52.642 53.050 -0.027 0.000 0.885 77 N CB -0.022 38.452 38.487 -0.022 0.000 1.162 77 N HN 0.268 nan 8.380 nan 0.000 0.512 78 I N 0.079 120.614 120.570 -0.059 0.000 2.418 78 I HA 0.280 4.448 4.170 -0.004 0.000 0.287 78 I C -0.440 175.618 176.117 -0.099 0.000 1.008 78 I CA -0.610 60.631 61.300 -0.098 0.000 1.104 78 I CB 2.057 40.020 38.000 -0.062 0.000 1.264 78 I HN 0.048 nan 8.210 nan 0.000 0.438 79 E N 7.036 127.145 120.200 -0.153 0.000 2.165 79 E HA 0.429 4.777 4.350 -0.004 0.000 0.266 79 E C -1.185 175.349 176.600 -0.108 0.000 0.889 79 E CA -0.763 55.574 56.400 -0.105 0.000 0.756 79 E CB 1.595 31.229 29.700 -0.110 0.000 1.131 79 E HN 0.387 nan 8.360 nan 0.000 0.411 80 I N 5.695 126.165 120.570 -0.167 0.000 2.331 80 I HA 0.303 4.471 4.170 -0.004 0.000 0.292 80 I C 0.218 176.099 176.117 -0.394 0.000 0.998 80 I CA -0.616 60.451 61.300 -0.387 0.000 1.267 80 I CB 0.950 38.552 38.000 -0.663 0.000 1.386 80 I HN 0.552 nan 8.210 nan 0.000 0.476 81 I N 5.900 126.253 120.570 -0.361 0.000 2.337 81 I HA 0.187 4.354 4.170 -0.004 0.000 0.285 81 I C -0.739 175.234 176.117 -0.241 0.000 1.041 81 I CA -0.446 60.728 61.300 -0.210 0.000 1.199 81 I CB 0.559 38.503 38.000 -0.093 0.000 1.370 81 I HN 0.470 nan 8.210 nan 0.000 0.470 82 W N 6.461 127.772 121.300 0.019 0.000 2.546 82 W HA 0.542 5.199 4.660 -0.005 0.000 0.323 82 W C 0.858 177.381 176.519 0.007 0.000 1.272 82 W CA 0.111 57.463 57.345 0.013 0.000 1.404 82 W CB 0.781 30.250 29.460 0.016 0.000 1.411 82 W HN 0.598 nan 8.180 nan 0.000 0.480 83 G N 2.163 111.081 108.800 0.197 0.000 2.320 83 G HA2 0.111 4.069 3.960 -0.004 0.000 0.296 83 G HA3 0.111 4.069 3.960 -0.004 0.000 0.296 83 G C -2.142 172.798 174.900 0.065 0.000 1.306 83 G CA -1.050 44.120 45.100 0.115 0.000 0.836 83 G HN 0.098 nan 8.290 nan 0.000 0.517 84 D N 0.332 120.757 120.400 0.041 0.000 2.313 84 D HA 0.557 5.194 4.640 -0.004 0.000 0.239 84 D C 1.379 177.680 176.300 0.002 0.000 1.142 84 D CA 0.351 54.363 54.000 0.019 0.000 0.847 84 D CB 1.471 42.282 40.800 0.017 0.000 1.082 84 D HN 0.638 nan 8.370 nan 0.000 0.480 85 A N 4.359 127.171 122.820 -0.014 0.000 2.024 85 A HA -0.130 4.188 4.320 -0.004 0.000 0.220 85 A C 2.182 179.761 177.584 -0.009 0.000 1.164 85 A CA 0.958 52.979 52.037 -0.027 0.000 0.643 85 A CB -0.428 18.544 19.000 -0.048 0.000 0.806 85 A HN 0.740 nan 8.150 nan 0.000 0.451 86 L N -1.908 119.314 121.223 -0.002 0.000 2.291 86 L HA -0.075 4.263 4.340 -0.004 0.000 0.214 86 L C 2.244 179.125 176.870 0.018 0.000 1.120 86 L CA 1.127 55.974 54.840 0.013 0.000 0.799 86 L CB -0.204 41.860 42.059 0.008 0.000 0.925 86 L HN 0.168 nan 8.230 nan 0.000 0.446 87 K N -0.628 119.780 120.400 0.013 0.000 2.308 87 K HA 0.125 4.443 4.320 -0.004 0.000 0.197 87 K C 0.359 176.969 176.600 0.016 0.000 1.049 87 K CA 0.085 56.382 56.287 0.017 0.000 0.991 87 K CB 0.227 32.737 32.500 0.016 0.000 0.836 87 K HN -0.104 nan 8.250 nan 0.000 0.500 88 V N 2.954 122.874 119.914 0.010 0.000 2.585 88 V HA -0.047 4.071 4.120 -0.004 0.000 0.296 88 V C 0.028 176.129 176.094 0.012 0.000 1.035 88 V CA -0.433 61.869 62.300 0.003 0.000 1.084 88 V CB 0.657 32.468 31.823 -0.020 0.000 0.953 88 V HN 0.216 nan 8.190 nan 0.000 0.483 89 D N 4.393 124.800 120.400 0.013 0.000 2.344 89 D HA 0.122 4.760 4.640 -0.004 0.000 0.253 89 D C 0.891 177.206 176.300 0.025 0.000 1.255 89 D CA 0.118 54.131 54.000 0.022 0.000 0.894 89 D CB 0.736 41.548 40.800 0.019 0.000 1.067 89 D HN 0.473 nan 8.370 nan 0.000 0.492 90 L N 3.230 124.487 121.223 0.057 0.000 2.478 90 L HA -0.027 4.311 4.340 -0.004 0.000 0.223 90 L C 1.732 178.667 176.870 0.107 0.000 1.140 90 L CA 0.106 55.016 54.840 0.116 0.000 0.842 90 L CB -0.273 41.908 42.059 0.203 0.000 0.953 90 L HN 0.343 nan 8.230 nan 0.000 0.452 91 N N 0.774 119.505 118.700 0.052 0.000 2.381 91 N HA -0.141 4.597 4.740 -0.004 0.000 0.182 91 N C 1.612 177.127 175.510 0.008 0.000 1.025 91 N CA 1.050 54.112 53.050 0.020 0.000 0.888 91 N CB 0.032 38.528 38.487 0.016 0.000 0.965 91 N HN 0.293 nan 8.380 nan 0.000 0.438 92 K N 0.108 120.513 120.400 0.008 0.000 2.418 92 K HA 0.188 4.506 4.320 -0.004 0.000 0.195 92 K C 0.413 177.000 176.600 -0.021 0.000 1.035 92 K CA 0.172 56.457 56.287 -0.003 0.000 1.003 92 K CB 0.262 32.759 32.500 -0.005 0.000 0.793 92 K HN 0.092 nan 8.250 nan 0.000 0.494 93 L N 0.457 121.663 121.223 -0.029 0.000 2.360 93 L HA 0.280 4.617 4.340 -0.004 0.000 0.271 93 L C -0.690 176.216 176.870 0.061 0.000 1.057 93 L CA -0.630 54.157 54.840 -0.087 0.000 0.803 93 L CB 1.273 43.193 42.059 -0.233 0.000 1.207 93 L HN -0.075 nan 8.230 nan 0.000 0.445 94 D N 2.092 122.586 120.400 0.158 0.000 2.454 94 D HA 0.495 5.132 4.640 -0.004 0.000 0.247 94 D C -1.173 175.323 176.300 0.327 0.000 1.129 94 D CA 0.066 54.155 54.000 0.149 0.000 0.877 94 D CB 0.833 41.712 40.800 0.132 0.000 1.082 94 D HN 0.259 nan 8.370 nan 0.000 0.537 95 F N 0.673 120.696 119.950 0.122 0.000 2.631 95 F HA 0.476 5.001 4.527 -0.004 0.000 0.308 95 F C 0.214 176.080 175.800 0.110 0.000 1.097 95 F CA -1.060 57.025 58.000 0.142 0.000 0.952 95 F CB 1.049 40.150 39.000 0.169 0.000 1.307 95 F HN 0.014 nan 8.300 nan 0.000 0.450 96 N N 0.362 119.191 118.700 0.215 0.000 2.227 96 N HA 0.224 4.962 4.740 -0.004 0.000 0.196 96 N C -0.698 174.970 175.510 0.263 0.000 1.142 96 N CA -0.078 53.054 53.050 0.136 0.000 0.887 96 N CB 0.604 39.147 38.487 0.093 0.000 1.022 96 N HN 0.728 nan 8.380 nan 0.000 0.500 97 K N -0.056 120.554 120.400 0.350 0.000 2.482 97 K HA 0.607 4.925 4.320 -0.004 0.000 0.257 97 K C -1.546 175.124 176.600 0.117 0.000 0.969 97 K CA -0.830 55.578 56.287 0.201 0.000 0.842 97 K CB 3.323 35.887 32.500 0.107 0.000 1.359 97 K HN -0.202 nan 8.250 nan 0.000 0.441 98 V N 1.656 121.506 119.914 -0.108 0.000 2.577 98 V HA 0.505 4.623 4.120 -0.004 0.000 0.303 98 V C -1.103 174.876 176.094 -0.193 0.000 1.042 98 V CA -0.894 61.271 62.300 -0.225 0.000 0.872 98 V CB 1.745 33.332 31.823 -0.394 0.000 0.998 98 V HN 0.460 nan 8.190 nan 0.000 0.423 99 V N 3.147 122.968 119.914 -0.154 0.000 2.612 99 V HA 0.962 5.080 4.120 -0.004 0.000 0.301 99 V C -0.122 175.899 176.094 -0.120 0.000 1.059 99 V CA -0.197 62.035 62.300 -0.114 0.000 0.886 99 V CB 1.665 33.443 31.823 -0.074 0.000 1.007 99 V HN 1.200 nan 8.190 nan 0.000 0.426 100 A N 3.561 126.311 122.820 -0.117 0.000 2.594 100 A HA 0.725 5.042 4.320 -0.004 0.000 0.296 100 A C -1.120 176.405 177.584 -0.098 0.000 1.061 100 A CA -0.672 51.296 52.037 -0.115 0.000 0.689 100 A CB 1.671 20.581 19.000 -0.150 0.000 1.280 100 A HN 0.745 nan 8.150 nan 0.000 0.406 101 N N 1.935 120.604 118.700 -0.053 0.000 2.602 101 N HA 0.388 5.125 4.740 -0.004 0.000 0.238 101 N C -0.683 174.786 175.510 -0.069 0.000 1.084 101 N CA -0.144 52.895 53.050 -0.018 0.000 0.952 101 N CB -0.384 38.159 38.487 0.094 0.000 1.244 101 N HN 0.561 nan 8.380 nan 0.000 0.512 102 L N 3.399 124.526 121.223 -0.160 0.000 2.456 102 L HA 0.280 4.617 4.340 -0.004 0.000 0.272 102 L C -1.648 175.144 176.870 -0.130 0.000 1.189 102 L CA -1.651 53.079 54.840 -0.184 0.000 0.846 102 L CB 0.161 42.031 42.059 -0.314 0.000 1.111 102 L HN 0.381 nan 8.230 nan 0.000 0.475 103 P HA -0.029 nan 4.420 nan 0.000 0.270 103 P C 0.016 177.228 177.300 -0.146 0.000 1.242 103 P CA -0.136 62.898 63.100 -0.109 0.000 0.768 103 P CB 0.174 31.806 31.700 -0.113 0.000 0.820 104 Y N 2.527 122.721 120.300 -0.176 0.000 2.465 104 Y HA -0.235 4.313 4.550 -0.004 0.000 0.289 104 Y C 2.143 177.938 175.900 -0.175 0.000 1.150 104 Y CA 1.728 59.714 58.100 -0.190 0.000 1.293 104 Y CB -1.131 37.221 38.460 -0.180 0.000 0.977 104 Y HN 0.310 nan 8.280 nan 0.000 0.556 105 Q N 2.434 121.771 119.800 -0.772 0.000 2.230 105 Q HA 0.075 4.412 4.340 -0.004 0.000 0.202 105 Q C 2.030 177.861 176.000 -0.281 0.000 0.963 105 Q CA 1.763 57.204 55.803 -0.604 0.000 0.866 105 Q CB -1.017 27.389 28.738 -0.552 0.000 0.931 105 Q HN 0.984 nan 8.270 nan 0.000 0.452 106 I N -3.711 116.729 120.570 -0.217 0.000 3.956 106 I HA 0.239 4.407 4.170 -0.004 0.000 0.333 106 I C 1.700 177.759 176.117 -0.096 0.000 1.302 106 I CA 0.533 61.760 61.300 -0.122 0.000 1.122 106 I CB 0.368 38.312 38.000 -0.093 0.000 1.013 106 I HN 0.079 nan 8.210 nan 0.000 0.405 107 S N 1.371 116.968 115.700 -0.172 0.000 2.381 107 S HA -0.273 4.195 4.470 -0.004 0.000 0.230 107 S C 2.065 176.641 174.600 -0.041 0.000 1.052 107 S CA 2.377 60.456 58.200 -0.202 0.000 1.068 107 S CB -0.393 62.456 63.200 -0.584 0.000 0.918 107 S HN 0.739 nan 8.310 nan 0.000 0.448 108 S N 1.097 116.813 115.700 0.026 0.000 2.329 108 S HA 0.022 4.490 4.470 -0.004 0.000 0.215 108 S C -0.942 173.870 174.600 0.353 0.000 1.031 108 S CA 0.815 59.223 58.200 0.346 0.000 0.985 108 S CB -1.163 62.303 63.200 0.442 0.000 0.917 108 S HN 0.270 nan 8.310 nan 0.000 0.441 109 P HA -0.066 nan 4.420 nan 0.000 0.216 109 P C 1.417 178.839 177.300 0.203 0.000 1.150 109 P CA 0.813 64.051 63.100 0.230 0.000 0.843 109 P CB -0.089 31.680 31.700 0.115 0.000 0.787 110 I N -1.072 119.570 120.570 0.120 0.000 2.394 110 I HA -0.173 3.994 4.170 -0.004 0.000 0.251 110 I C 1.810 177.986 176.117 0.100 0.000 1.136 110 I CA 1.796 63.146 61.300 0.083 0.000 1.425 110 I CB -1.048 36.960 38.000 0.013 0.000 1.079 110 I HN -0.087 nan 8.210 nan 0.000 0.425 111 T N 0.379 114.983 114.554 0.083 0.000 2.674 111 T HA -0.172 4.176 4.350 -0.004 0.000 0.265 111 T C 1.619 176.279 174.700 -0.068 0.000 1.039 111 T CA 1.981 64.073 62.100 -0.014 0.000 1.150 111 T CB -0.457 68.300 68.868 -0.185 0.000 0.864 111 T HN 0.240 nan 8.240 nan 0.000 0.427 112 F N 1.239 121.289 119.950 0.166 0.000 2.325 112 F HA 0.178 4.703 4.527 -0.003 0.000 0.299 112 F C 2.324 178.199 175.800 0.125 0.000 1.090 112 F CA 0.486 58.565 58.000 0.131 0.000 1.392 112 F CB -0.272 38.784 39.000 0.094 0.000 1.053 112 F HN 0.034 nan 8.300 nan 0.000 0.521 113 K N 0.706 121.264 120.400 0.263 0.000 2.057 113 K HA -0.109 4.208 4.320 -0.004 0.000 0.206 113 K C 2.013 178.742 176.600 0.214 0.000 1.050 113 K CA 1.074 57.480 56.287 0.198 0.000 0.935 113 K CB -0.257 32.333 32.500 0.150 0.000 0.715 113 K HN 0.250 nan 8.250 nan 0.000 0.439 114 L N 0.836 122.209 121.223 0.251 0.000 2.017 114 L HA -0.192 4.145 4.340 -0.004 0.000 0.208 114 L C 2.402 179.547 176.870 0.457 0.000 1.073 114 L CA 1.180 56.260 54.840 0.400 0.000 0.745 114 L CB -0.388 41.899 42.059 0.380 0.000 0.894 114 L HN 0.195 nan 8.230 nan 0.000 0.432 115 I N -0.087 120.681 120.570 0.330 0.000 2.208 115 I HA -0.355 3.813 4.170 -0.004 0.000 0.245 115 I C 2.724 178.860 176.117 0.031 0.000 1.097 115 I CA 1.479 62.818 61.300 0.064 0.000 1.363 115 I CB -0.327 37.719 38.000 0.077 0.000 1.051 115 I HN 0.269 nan 8.210 nan 0.000 0.413 116 K N 1.108 121.582 120.400 0.124 0.000 2.009 116 K HA -0.277 4.041 4.320 -0.004 0.000 0.210 116 K C 2.356 178.991 176.600 0.057 0.000 1.049 116 K CA 1.806 58.149 56.287 0.094 0.000 0.929 116 K CB -0.100 32.473 32.500 0.122 0.000 0.714 116 K HN 0.005 nan 8.250 nan 0.000 0.440 117 R N 0.212 120.769 120.500 0.095 0.000 2.081 117 R HA -0.038 4.300 4.340 -0.004 0.000 0.235 117 R C 0.181 176.480 176.300 -0.001 0.000 1.131 117 R CA 1.712 57.854 56.100 0.070 0.000 0.960 117 R CB -0.662 29.727 30.300 0.149 0.000 0.856 117 R HN 0.441 nan 8.270 nan 0.000 0.436 118 G N -1.746 107.046 108.800 -0.013 0.000 2.663 118 G HA2 0.151 4.109 3.960 -0.004 0.000 0.686 118 G HA3 0.151 4.109 3.960 -0.004 0.000 0.686 118 G C -0.629 174.235 174.900 -0.059 0.000 1.246 118 G CA -0.432 44.560 45.100 -0.180 0.000 0.795 118 G HN 0.757 nan 8.290 nan 0.000 0.627 119 F N -1.971 117.968 119.950 -0.020 0.000 2.769 119 F HA 0.647 5.172 4.527 -0.003 0.000 0.313 119 F C 0.109 175.920 175.800 0.018 0.000 1.146 119 F CA -0.682 57.314 58.000 -0.007 0.000 0.934 119 F CB 0.201 39.266 39.000 0.108 0.000 1.283 119 F HN 0.358 nan 8.300 nan 0.000 0.443 120 D N 0.674 121.248 120.400 0.290 0.000 2.117 120 D HA 0.127 4.765 4.640 -0.004 0.000 0.198 120 D C -0.157 176.312 176.300 0.282 0.000 0.982 120 D CA 2.035 56.151 54.000 0.193 0.000 0.828 120 D CB 0.249 41.131 40.800 0.137 0.000 0.967 120 D HN 0.438 nan 8.370 nan 0.000 0.464 121 L N -1.337 120.147 121.223 0.434 0.000 2.591 121 L HA 0.578 4.916 4.340 -0.004 0.000 0.257 121 L C -2.054 174.912 176.870 0.160 0.000 0.935 121 L CA -0.657 54.389 54.840 0.345 0.000 0.873 121 L CB 1.804 43.966 42.059 0.172 0.000 1.397 121 L HN -0.101 nan 8.230 nan 0.000 0.414 122 A N 3.202 126.057 122.820 0.059 0.000 2.401 122 A HA 0.914 5.232 4.320 -0.004 0.000 0.310 122 A C -1.713 175.853 177.584 -0.031 0.000 1.075 122 A CA -0.583 51.323 52.037 -0.218 0.000 0.746 122 A CB 2.118 20.736 19.000 -0.638 0.000 1.277 122 A HN 0.590 nan 8.150 nan 0.000 0.425 123 V N 2.895 122.774 119.914 -0.057 0.000 2.419 123 V HA 0.491 4.609 4.120 -0.004 0.000 0.287 123 V C -0.811 175.262 176.094 -0.034 0.000 1.017 123 V CA -0.075 62.227 62.300 0.003 0.000 0.844 123 V CB 0.822 32.653 31.823 0.014 0.000 1.011 123 V HN 0.743 nan 8.190 nan 0.000 0.429 124 L N 4.481 125.698 121.223 -0.011 0.000 2.431 124 L HA 0.615 4.952 4.340 -0.004 0.000 0.266 124 L C -0.462 176.311 176.870 -0.162 0.000 0.978 124 L CA -0.677 54.071 54.840 -0.153 0.000 0.822 124 L CB 2.532 44.415 42.059 -0.293 0.000 1.310 124 L HN 0.412 nan 8.230 nan 0.000 0.409 125 M N 2.557 122.034 119.600 -0.205 0.000 2.120 125 M HA 0.364 4.842 4.480 -0.004 0.000 0.354 125 M C -1.089 175.051 176.300 -0.268 0.000 1.287 125 M CA 0.069 55.311 55.300 -0.097 0.000 1.103 125 M CB 0.475 33.085 32.600 0.016 0.000 1.623 125 M HN 0.381 nan 8.290 nan 0.000 0.471 126 Y N 0.754 121.097 120.300 0.073 0.000 2.630 126 Y HA 0.332 4.880 4.550 -0.004 0.000 0.337 126 Y C 0.524 176.462 175.900 0.063 0.000 1.051 126 Y CA -0.788 57.340 58.100 0.048 0.000 1.121 126 Y CB 1.123 39.665 38.460 0.137 0.000 1.299 126 Y HN 0.501 nan 8.280 nan 0.000 0.498 127 Q N 0.498 120.423 119.800 0.208 0.000 2.395 127 Q HA -0.068 4.269 4.340 -0.004 0.000 0.271 127 Q C 0.277 176.434 176.000 0.262 0.000 1.026 127 Q CA 0.093 55.984 55.803 0.147 0.000 0.900 127 Q CB 0.557 29.315 28.738 0.034 0.000 1.266 127 Q HN 0.798 nan 8.270 nan 0.000 0.430 128 Y N 2.527 122.906 120.300 0.131 0.000 2.128 128 Y HA -0.272 4.276 4.550 -0.003 0.000 0.284 128 Y C 1.807 177.769 175.900 0.103 0.000 1.154 128 Y CA 2.011 60.190 58.100 0.130 0.000 1.149 128 Y CB 0.284 38.821 38.460 0.127 0.000 0.976 128 Y HN 0.684 nan 8.280 nan 0.000 0.505 129 E N -0.691 119.529 120.200 0.034 0.000 2.110 129 E HA -0.243 4.105 4.350 -0.004 0.000 0.193 129 E C 2.159 178.726 176.600 -0.055 0.000 0.988 129 E CA 1.376 57.740 56.400 -0.060 0.000 0.804 129 E CB -0.712 29.012 29.700 0.041 0.000 0.745 129 E HN 0.559 nan 8.360 nan 0.000 0.458 130 F N 1.347 121.243 119.950 -0.091 0.000 2.186 130 F HA -0.146 4.379 4.527 -0.004 0.000 0.299 130 F C 2.304 177.974 175.800 -0.218 0.000 1.090 130 F CA 1.342 59.276 58.000 -0.110 0.000 1.307 130 F CB -0.111 38.876 39.000 -0.022 0.000 1.019 130 F HN -0.038 nan 8.300 nan 0.000 0.489 131 A N -0.223 122.584 122.820 -0.022 0.000 1.969 131 A HA -0.189 4.128 4.320 -0.004 0.000 0.218 131 A C 2.204 179.645 177.584 -0.238 0.000 1.169 131 A CA 1.673 53.623 52.037 -0.145 0.000 0.635 131 A CB -0.612 18.393 19.000 0.008 0.000 0.810 131 A HN 0.407 nan 8.150 nan 0.000 0.445 132 K N -0.541 119.666 120.400 -0.322 0.000 2.057 132 K HA -0.113 4.204 4.320 -0.004 0.000 0.207 132 K C 2.292 178.761 176.600 -0.219 0.000 1.049 132 K CA 1.537 57.641 56.287 -0.305 0.000 0.931 132 K CB -0.135 32.138 32.500 -0.378 0.000 0.714 132 K HN 0.440 nan 8.250 nan 0.000 0.440 133 R N 0.030 120.368 120.500 -0.270 0.000 2.092 133 R HA -0.006 4.332 4.340 -0.004 0.000 0.231 133 R C 2.291 178.414 176.300 -0.295 0.000 1.119 133 R CA 1.307 57.239 56.100 -0.280 0.000 0.970 133 R CB -0.181 29.895 30.300 -0.373 0.000 0.864 133 R HN 0.177 nan 8.270 nan 0.000 0.440 134 M N 0.458 119.840 119.600 -0.364 0.000 2.159 134 M HA -0.122 4.355 4.480 -0.004 0.000 0.263 134 M C 2.039 178.251 176.300 -0.148 0.000 1.063 134 M CA 1.484 56.602 55.300 -0.302 0.000 1.110 134 M CB 0.017 32.403 32.600 -0.358 0.000 1.374 134 M HN 0.163 nan 8.290 nan 0.000 0.411 135 V N -3.244 116.605 119.914 -0.109 0.000 3.660 135 V HA 0.423 4.541 4.120 -0.004 0.000 0.276 135 V C 0.954 177.055 176.094 0.013 0.000 1.317 135 V CA -0.303 61.979 62.300 -0.031 0.000 1.097 135 V CB -1.274 30.536 31.823 -0.021 0.000 0.863 135 V HN 0.192 nan 8.190 nan 0.000 0.438 136 A N 1.422 124.252 122.820 0.016 0.000 2.540 136 A HA 0.626 4.944 4.320 -0.004 0.000 0.239 136 A C 0.831 178.512 177.584 0.161 0.000 1.061 136 A CA 0.585 52.672 52.037 0.083 0.000 0.758 136 A CB -0.250 18.815 19.000 0.107 0.000 0.991 136 A HN 1.358 nan 8.150 nan 0.000 0.502 137 A N 2.186 125.037 122.820 0.052 0.000 2.351 137 A HA 0.596 4.913 4.320 -0.004 0.000 0.257 137 A C 0.972 178.346 177.584 -0.349 0.000 1.087 137 A CA 0.109 52.107 52.037 -0.065 0.000 0.798 137 A CB -0.143 18.820 19.000 -0.061 0.000 1.033 137 A HN 2.318 nan 8.150 nan 0.000 0.488 138 A N 0.144 122.548 122.820 -0.694 0.000 2.531 138 A HA 0.466 4.783 4.320 -0.004 0.000 0.236 138 A C 1.580 178.816 177.584 -0.580 0.000 1.062 138 A CA 0.843 52.131 52.037 -1.248 0.000 0.760 138 A CB -0.765 17.783 19.000 -0.753 0.000 0.995 138 A HN 2.767 nan 8.150 nan 0.000 0.501 139 G N 1.125 109.656 108.800 -0.448 0.000 2.159 139 G HA2 -0.147 3.811 3.960 -0.004 0.000 0.256 139 G HA3 -0.147 3.811 3.960 -0.004 0.000 0.256 139 G C 0.453 175.430 174.900 0.129 0.000 0.977 139 G CA 1.189 46.162 45.100 -0.211 0.000 0.652 139 G HN 2.136 nan 8.290 nan 0.000 0.531 140 T N -2.352 112.305 114.554 0.171 0.000 2.952 140 T HA 0.656 5.004 4.350 -0.004 0.000 0.286 140 T C 1.463 176.313 174.700 0.251 0.000 1.024 140 T CA 0.084 62.298 62.100 0.189 0.000 1.029 140 T CB 1.599 70.522 68.868 0.092 0.000 1.094 140 T HN 0.380 nan 8.240 nan 0.000 0.515 141 K N 0.413 120.894 120.400 0.135 0.000 2.152 141 K HA -0.095 4.222 4.320 -0.004 0.000 0.206 141 K C 0.937 177.570 176.600 0.055 0.000 1.048 141 K CA 1.402 57.725 56.287 0.060 0.000 0.933 141 K CB -0.203 32.309 32.500 0.019 0.000 0.721 141 K HN 0.483 nan 8.250 nan 0.000 0.447 142 D N -0.163 120.277 120.400 0.067 0.000 2.340 142 D HA -0.047 4.591 4.640 -0.004 0.000 0.220 142 D C -0.430 175.905 176.300 0.059 0.000 1.039 142 D CA 0.219 54.232 54.000 0.021 0.000 0.866 142 D CB 0.015 40.801 40.800 -0.024 0.000 0.913 142 D HN 0.140 nan 8.370 nan 0.000 0.523 143 Y N 1.498 121.807 120.300 0.015 0.000 2.402 143 Y HA 0.389 4.937 4.550 -0.004 0.000 0.333 143 Y C 0.727 176.635 175.900 0.013 0.000 1.076 143 Y CA 0.239 58.360 58.100 0.034 0.000 1.299 143 Y CB 0.722 39.273 38.460 0.153 0.000 1.197 143 Y HN -0.077 nan 8.280 nan 0.000 0.517 144 G N 5.099 113.548 108.800 -0.584 0.000 2.619 144 G HA2 0.157 4.114 3.960 -0.004 0.000 0.305 144 G HA3 0.157 4.114 3.960 -0.004 0.000 0.305 144 G C -0.099 173.887 174.900 -1.525 0.000 1.330 144 G CA -0.880 43.701 45.100 -0.866 0.000 0.789 144 G HN 0.524 nan 8.290 nan 0.000 0.487 145 R N -1.084 118.447 120.500 -1.615 0.000 2.096 145 R HA -0.131 4.207 4.340 -0.004 0.000 0.240 145 R C 2.612 178.543 176.300 -0.615 0.000 1.139 145 R CA 1.989 57.386 56.100 -1.172 0.000 0.952 145 R CB -0.455 29.496 30.300 -0.582 0.000 0.854 145 R HN 0.377 nan 8.270 nan 0.000 0.436 146 L N 0.850 121.802 121.223 -0.453 0.000 2.013 146 L HA -0.197 4.141 4.340 -0.004 0.000 0.212 146 L C 2.089 178.802 176.870 -0.261 0.000 1.073 146 L CA 2.032 56.718 54.840 -0.258 0.000 0.753 146 L CB -0.706 41.141 42.059 -0.353 0.000 0.890 146 L HN 0.074 nan 8.230 nan 0.000 0.432 147 S N -0.853 114.619 115.700 -0.380 0.000 2.359 147 S HA -0.223 4.244 4.470 -0.004 0.000 0.222 147 S C 1.956 176.441 174.600 -0.191 0.000 1.038 147 S CA 1.779 59.812 58.200 -0.277 0.000 1.051 147 S CB -0.842 62.163 63.200 -0.325 0.000 0.944 147 S HN 0.379 nan 8.310 nan 0.000 0.433 148 V N 2.201 121.924 119.914 -0.318 0.000 2.307 148 V HA -0.168 3.949 4.120 -0.004 0.000 0.245 148 V C 2.709 178.813 176.094 0.016 0.000 1.045 148 V CA 1.605 63.835 62.300 -0.116 0.000 1.024 148 V CB -1.389 30.380 31.823 -0.090 0.000 0.651 148 V HN 0.561 nan 8.190 nan 0.000 0.449 149 A N -0.312 122.491 122.820 -0.029 0.000 1.978 149 A HA -0.153 4.165 4.320 -0.004 0.000 0.220 149 A C 2.365 180.130 177.584 0.301 0.000 1.170 149 A CA 2.223 54.341 52.037 0.135 0.000 0.636 149 A CB -0.548 18.502 19.000 0.083 0.000 0.810 149 A HN 0.360 nan 8.150 nan 0.000 0.448 150 V N -0.734 119.283 119.914 0.172 0.000 2.331 150 V HA -0.210 3.907 4.120 -0.004 0.000 0.242 150 V C 2.527 178.680 176.094 0.098 0.000 1.034 150 V CA 1.932 64.285 62.300 0.088 0.000 1.027 150 V CB -0.804 30.988 31.823 -0.051 0.000 0.667 150 V HN 0.613 nan 8.190 nan 0.000 0.457 151 Q N 0.594 120.444 119.800 0.084 0.000 2.167 151 Q HA -0.143 4.194 4.340 -0.004 0.000 0.202 151 Q C 2.324 178.418 176.000 0.156 0.000 0.970 151 Q CA 1.676 57.549 55.803 0.116 0.000 0.855 151 Q CB -0.262 28.541 28.738 0.108 0.000 0.911 151 Q HN 0.773 nan 8.270 nan 0.000 0.438 152 S N 0.059 115.824 115.700 0.107 0.000 2.507 152 S HA -0.077 4.391 4.470 -0.004 0.000 0.235 152 S C 1.550 176.268 174.600 0.196 0.000 0.988 152 S CA 0.672 58.919 58.200 0.079 0.000 0.944 152 S CB 0.086 63.392 63.200 0.177 0.000 0.762 152 S HN 0.297 nan 8.310 nan 0.000 0.526 153 R N 0.120 120.729 120.500 0.181 0.000 2.453 153 R HA 0.569 4.907 4.340 -0.004 0.000 0.233 153 R C 0.099 176.451 176.300 0.087 0.000 0.895 153 R CA 0.576 56.752 56.100 0.127 0.000 1.028 153 R CB 1.071 31.447 30.300 0.127 0.000 1.255 153 R HN 0.385 nan 8.270 nan 0.000 0.571 154 A N 0.871 123.758 122.820 0.111 0.000 2.547 154 A HA 0.362 4.680 4.320 -0.004 0.000 0.297 154 A C -1.783 175.867 177.584 0.110 0.000 1.056 154 A CA -0.880 51.208 52.037 0.084 0.000 0.688 154 A CB 1.350 20.392 19.000 0.069 0.000 1.282 154 A HN -0.045 nan 8.150 nan 0.000 0.400 155 D N 1.911 122.368 120.400 0.096 0.000 2.343 155 D HA 0.413 5.051 4.640 -0.004 0.000 0.255 155 D C 0.138 176.497 176.300 0.097 0.000 1.187 155 D CA 0.497 54.554 54.000 0.096 0.000 0.875 155 D CB 1.388 42.233 40.800 0.075 0.000 1.136 155 D HN 0.607 nan 8.370 nan 0.000 0.469 156 V N 0.161 120.128 119.914 0.088 0.000 2.680 156 V HA 0.774 4.891 4.120 -0.004 0.000 0.309 156 V C -0.349 175.786 176.094 0.069 0.000 1.052 156 V CA -0.946 61.402 62.300 0.079 0.000 0.908 156 V CB 2.160 34.014 31.823 0.052 0.000 1.001 156 V HN 0.596 nan 8.190 nan 0.000 0.431 157 E N 3.274 123.520 120.200 0.077 0.000 2.392 157 E HA 0.616 4.963 4.350 -0.004 0.000 0.279 157 E C -1.576 175.077 176.600 0.089 0.000 0.964 157 E CA -1.077 55.367 56.400 0.073 0.000 0.777 157 E CB 2.648 32.391 29.700 0.073 0.000 1.249 157 E HN 0.637 nan 8.360 nan 0.000 0.449 158 I N 3.099 123.721 120.570 0.088 0.000 2.396 158 I HA 0.049 4.216 4.170 -0.004 0.000 0.289 158 I C 0.844 177.036 176.117 0.124 0.000 1.056 158 I CA -0.348 61.025 61.300 0.120 0.000 1.365 158 I CB 1.377 39.455 38.000 0.131 0.000 1.407 158 I HN 0.523 nan 8.210 nan 0.000 0.509 159 V N 6.039 126.036 119.914 0.138 0.000 2.535 159 V HA 0.176 4.293 4.120 -0.004 0.000 0.246 159 V C 0.774 176.955 176.094 0.144 0.000 1.045 159 V CA 1.063 63.440 62.300 0.127 0.000 1.058 159 V CB -0.251 31.647 31.823 0.124 0.000 0.689 159 V HN 0.862 nan 8.190 nan 0.000 0.461 160 A N -0.495 122.433 122.820 0.181 0.000 2.594 160 A HA 0.567 4.884 4.320 -0.004 0.000 0.296 160 A C -0.876 176.841 177.584 0.221 0.000 1.061 160 A CA -0.635 51.529 52.037 0.212 0.000 0.689 160 A CB 1.287 20.455 19.000 0.280 0.000 1.280 160 A HN 0.074 nan 8.150 nan 0.000 0.406 161 K N 1.504 122.022 120.400 0.197 0.000 2.227 161 K HA 0.586 4.904 4.320 -0.004 0.000 0.280 161 K C -1.126 175.552 176.600 0.130 0.000 1.041 161 K CA -0.300 56.074 56.287 0.145 0.000 0.905 161 K CB 0.897 33.382 32.500 -0.025 0.000 1.068 161 K HN 0.482 nan 8.250 nan 0.000 0.470 162 V N 6.978 126.914 119.914 0.038 0.000 2.370 162 V HA 0.314 4.431 4.120 -0.004 0.000 0.283 162 V C -2.210 173.754 176.094 -0.216 0.000 1.023 162 V CA -2.248 59.835 62.300 -0.361 0.000 0.857 162 V CB 1.050 32.524 31.823 -0.583 0.000 0.985 162 V HN 0.820 nan 8.190 nan 0.000 0.443 163 P HA 0.267 nan 4.420 nan 0.000 0.274 163 P C -2.202 174.846 177.300 -0.420 0.000 1.237 163 P CA -1.746 61.011 63.100 -0.572 0.000 0.793 163 P CB 0.251 31.813 31.700 -0.230 0.000 0.977 164 P HA -0.204 nan 4.420 nan 0.000 0.217 164 P C 1.439 178.713 177.300 -0.043 0.000 1.148 164 P CA 1.826 64.832 63.100 -0.156 0.000 0.828 164 P CB -0.387 31.189 31.700 -0.207 0.000 0.783 165 S N -1.047 114.598 115.700 -0.092 0.000 2.507 165 S HA -0.032 4.436 4.470 -0.004 0.000 0.235 165 S C 1.865 176.444 174.600 -0.036 0.000 0.988 165 S CA 0.889 59.073 58.200 -0.026 0.000 0.944 165 S CB -1.057 62.136 63.200 -0.011 0.000 0.762 165 S HN 0.118 nan 8.310 nan 0.000 0.526 166 A N 0.009 122.724 122.820 -0.175 0.000 2.208 166 A HA 0.469 4.786 4.320 -0.004 0.000 0.209 166 A C 0.324 177.610 177.584 -0.497 0.000 1.161 166 A CA -0.036 51.790 52.037 -0.352 0.000 0.782 166 A CB -0.334 18.246 19.000 -0.700 0.000 0.816 166 A HN 0.527 nan 8.150 nan 0.000 0.477 167 F N -2.851 117.094 119.950 -0.009 0.000 2.556 167 F HA 0.595 5.121 4.527 -0.002 0.000 0.327 167 F C -0.477 175.380 175.800 0.094 0.000 1.059 167 F CA -1.041 56.971 58.000 0.019 0.000 0.953 167 F CB 1.406 40.367 39.000 -0.065 0.000 1.227 167 F HN 0.069 nan 8.300 nan 0.000 0.478 168 Y N 2.785 123.211 120.300 0.209 0.000 2.373 168 Y HA 0.496 5.045 4.550 -0.001 0.000 0.336 168 Y C -2.692 173.217 175.900 0.014 0.000 0.979 168 Y CA -2.523 55.641 58.100 0.105 0.000 1.080 168 Y CB 1.858 40.380 38.460 0.103 0.000 1.190 168 Y HN 0.299 nan 8.280 nan 0.000 0.446 169 P HA 0.098 nan 4.420 nan 0.000 0.272 169 P C -1.311 175.733 177.300 -0.426 0.000 1.254 169 P CA -0.234 62.204 63.100 -1.102 0.000 0.795 169 P CB 0.614 31.863 31.700 -0.752 0.000 1.022 170 K N 1.695 121.912 120.400 -0.305 0.000 2.285 170 K HA 0.293 4.610 4.320 -0.004 0.000 0.286 170 K C -1.983 174.531 176.600 -0.143 0.000 1.072 170 K CA -1.370 54.845 56.287 -0.121 0.000 0.913 170 K CB -0.211 32.257 32.500 -0.054 0.000 1.067 170 K HN 0.383 nan 8.250 nan 0.000 0.479 171 P HA 0.020 nan 4.420 nan 0.000 0.271 171 P C 0.633 177.847 177.300 -0.144 0.000 1.244 171 P CA -0.150 62.837 63.100 -0.188 0.000 0.793 171 P CB 0.595 32.141 31.700 -0.257 0.000 0.984 172 K N 0.006 120.321 120.400 -0.141 0.000 2.103 172 K HA 0.123 4.440 4.320 -0.004 0.000 0.204 172 K C 1.047 177.603 176.600 -0.072 0.000 1.052 172 K CA 1.908 58.138 56.287 -0.095 0.000 0.945 172 K CB -0.929 31.518 32.500 -0.087 0.000 0.722 172 K HN 0.512 nan 8.250 nan 0.000 0.443 173 V N -4.334 115.526 119.914 -0.090 0.000 3.158 173 V HA 0.717 4.835 4.120 -0.004 0.000 0.311 173 V C -0.291 175.791 176.094 -0.021 0.000 1.181 173 V CA -1.948 60.349 62.300 -0.005 0.000 1.054 173 V CB 1.114 32.959 31.823 0.036 0.000 1.085 173 V HN 0.332 nan 8.190 nan 0.000 0.446 174 Y N 0.615 120.899 120.300 -0.027 0.000 2.385 174 Y HA 0.577 5.124 4.550 -0.004 0.000 0.346 174 Y C 1.155 177.089 175.900 0.056 0.000 1.270 174 Y CA 1.007 59.095 58.100 -0.021 0.000 1.472 174 Y CB 0.986 39.351 38.460 -0.158 0.000 1.354 174 Y HN 0.866 nan 8.280 nan 0.000 0.611 175 S N -0.410 115.440 115.700 0.250 0.000 2.709 175 S HA 0.906 5.374 4.470 -0.004 0.000 0.302 175 S C -1.329 173.458 174.600 0.312 0.000 1.127 175 S CA -0.595 57.757 58.200 0.253 0.000 0.905 175 S CB 1.856 65.181 63.200 0.208 0.000 1.151 175 S HN 0.724 nan 8.310 nan 0.000 0.510 176 A N 1.083 124.089 122.820 0.309 0.000 2.488 176 A HA 0.690 5.007 4.320 -0.004 0.000 0.298 176 A C -1.241 176.504 177.584 0.267 0.000 1.044 176 A CA -0.615 51.611 52.037 0.316 0.000 0.693 176 A CB 0.600 19.846 19.000 0.411 0.000 1.272 176 A HN 0.698 nan 8.150 nan 0.000 0.402 177 I N 2.484 123.186 120.570 0.220 0.000 2.337 177 I HA 0.309 4.477 4.170 -0.004 0.000 0.291 177 I C -0.505 175.737 176.117 0.209 0.000 1.046 177 I CA -0.374 61.044 61.300 0.195 0.000 1.324 177 I CB 1.137 39.240 38.000 0.171 0.000 1.409 177 I HN 0.294 nan 8.210 nan 0.000 0.494 178 V N 7.154 127.217 119.914 0.247 0.000 2.459 178 V HA 0.293 4.411 4.120 -0.004 0.000 0.295 178 V C 0.100 176.310 176.094 0.193 0.000 1.029 178 V CA -0.825 61.618 62.300 0.239 0.000 0.874 178 V CB 1.839 33.858 31.823 0.327 0.000 0.985 178 V HN 0.617 nan 8.190 nan 0.000 0.438 179 K N 5.235 125.725 120.400 0.150 0.000 2.211 179 K HA 0.650 4.968 4.320 -0.004 0.000 0.275 179 K C -1.179 175.511 176.600 0.149 0.000 1.024 179 K CA -0.453 55.913 56.287 0.132 0.000 0.887 179 K CB 0.857 33.422 32.500 0.109 0.000 1.084 179 K HN 0.628 nan 8.250 nan 0.000 0.463 180 I N 4.205 124.885 120.570 0.184 0.000 2.406 180 I HA 0.269 4.437 4.170 -0.004 0.000 0.290 180 I C -0.490 175.802 176.117 0.291 0.000 0.999 180 I CA -0.728 60.718 61.300 0.243 0.000 1.124 180 I CB 1.826 40.028 38.000 0.336 0.000 1.289 180 I HN 0.478 nan 8.210 nan 0.000 0.441 181 K N 8.110 128.628 120.400 0.197 0.000 2.579 181 K HA 0.452 4.770 4.320 -0.004 0.000 0.225 181 K C -2.659 173.983 176.600 0.070 0.000 0.992 181 K CA -1.685 54.693 56.287 0.150 0.000 1.018 181 K CB 1.331 33.895 32.500 0.108 0.000 1.249 181 K HN 0.149 nan 8.250 nan 0.000 0.489 182 P HA -0.057 nan 4.420 nan 0.000 0.260 182 P C -1.038 176.234 177.300 -0.045 0.000 1.172 182 P CA 0.210 63.249 63.100 -0.102 0.000 0.760 182 P CB 0.392 31.910 31.700 -0.304 0.000 0.773 183 N N 2.601 121.290 118.700 -0.019 0.000 2.750 183 N HA 0.160 4.897 4.740 -0.004 0.000 0.253 183 N C 1.038 176.539 175.510 -0.014 0.000 1.408 183 N CA -0.208 52.832 53.050 -0.017 0.000 0.780 183 N CB 0.228 38.710 38.487 -0.008 0.000 1.191 183 N HN 0.080 nan 8.380 nan 0.000 0.511 184 K N 0.384 120.767 120.400 -0.028 0.000 2.097 184 K HA -0.002 4.315 4.320 -0.004 0.000 0.206 184 K C 1.724 178.308 176.600 -0.028 0.000 1.049 184 K CA 1.587 57.860 56.287 -0.023 0.000 0.933 184 K CB -0.918 31.561 32.500 -0.036 0.000 0.717 184 K HN 0.461 nan 8.250 nan 0.000 0.442 185 G N 0.174 108.948 108.800 -0.044 0.000 2.650 185 G HA2 0.087 4.045 3.960 -0.004 0.000 0.214 185 G HA3 0.087 4.045 3.960 -0.004 0.000 0.214 185 G C 1.916 176.760 174.900 -0.095 0.000 1.136 185 G CA 1.363 46.429 45.100 -0.057 0.000 0.789 185 G HN 0.749 nan 8.290 nan 0.000 0.536 186 K N 0.226 120.542 120.400 -0.140 0.000 2.002 186 K HA -0.015 4.302 4.320 -0.004 0.000 0.209 186 K C 2.067 178.421 176.600 -0.409 0.000 1.048 186 K CA 1.565 57.659 56.287 -0.321 0.000 0.930 186 K CB -0.844 31.390 32.500 -0.444 0.000 0.714 186 K HN 0.540 nan 8.250 nan 0.000 0.438 187 Y N -2.057 118.220 120.300 -0.038 0.000 2.535 187 Y HA 0.241 4.788 4.550 -0.004 0.000 0.264 187 Y C 1.259 177.102 175.900 -0.095 0.000 1.087 187 Y CA 0.496 58.562 58.100 -0.057 0.000 1.285 187 Y CB 0.126 38.550 38.460 -0.061 0.000 1.200 187 Y HN 0.686 nan 8.280 nan 0.000 0.514 188 H N 0.749 119.834 119.070 0.026 0.000 3.025 188 H HA -0.142 4.412 4.556 -0.004 0.000 0.306 188 H C -0.129 175.141 175.328 -0.096 0.000 0.903 188 H CA 0.092 56.118 56.048 -0.037 0.000 0.966 188 H CB -2.584 27.161 29.762 -0.029 0.000 1.577 188 H HN 0.379 nan 8.280 nan 0.000 0.333 189 I N 2.124 122.592 120.570 -0.170 0.000 2.519 189 I HA 0.231 4.398 4.170 -0.004 0.000 0.287 189 I C 1.608 177.614 176.117 -0.185 0.000 1.047 189 I CA 0.289 61.415 61.300 -0.291 0.000 1.381 189 I CB 1.609 39.343 38.000 -0.443 0.000 1.417 189 I HN 0.810 nan 8.210 nan 0.000 0.540 190 E N 4.038 124.121 120.200 -0.194 0.000 2.060 190 E HA 0.003 4.351 4.350 -0.004 0.000 0.189 190 E C 0.203 176.628 176.600 -0.292 0.000 0.974 190 E CA 0.975 57.256 56.400 -0.200 0.000 0.808 190 E CB 0.336 29.920 29.700 -0.193 0.000 0.768 190 E HN 0.595 nan 8.360 nan 0.000 0.453 191 N N -0.094 118.400 118.700 -0.344 0.000 2.500 191 N HA 0.023 4.761 4.740 -0.004 0.000 0.291 191 N C -0.087 175.398 175.510 -0.042 0.000 1.092 191 N CA -0.134 52.732 53.050 -0.307 0.000 0.890 191 N CB 1.144 39.174 38.487 -0.762 0.000 1.466 191 N HN -0.067 nan 8.380 nan 0.000 0.507 192 E N 2.130 122.343 120.200 0.020 0.000 2.072 192 E HA -0.124 4.224 4.350 -0.004 0.000 0.191 192 E C 0.794 177.491 176.600 0.161 0.000 0.985 192 E CA 1.242 57.717 56.400 0.126 0.000 0.801 192 E CB 0.123 29.875 29.700 0.087 0.000 0.750 192 E HN 0.592 nan 8.360 nan 0.000 0.452 193 N N 0.644 119.412 118.700 0.113 0.000 2.120 193 N HA -0.146 4.591 4.740 -0.004 0.000 0.188 193 N C 1.687 177.290 175.510 0.154 0.000 1.024 193 N CA 0.725 53.841 53.050 0.110 0.000 0.852 193 N CB -0.585 37.962 38.487 0.099 0.000 1.003 193 N HN 0.137 nan 8.380 nan 0.000 0.424 194 F N 0.691 120.684 119.950 0.070 0.000 2.113 194 F HA -0.110 4.415 4.527 -0.004 0.000 0.297 194 F C 2.200 178.122 175.800 0.204 0.000 1.103 194 F CA 0.832 58.914 58.000 0.136 0.000 1.248 194 F CB -0.419 38.663 39.000 0.138 0.000 0.999 194 F HN -0.075 nan 8.300 nan 0.000 0.475 195 F N 1.647 121.664 119.950 0.111 0.000 2.120 195 F HA -0.267 4.258 4.527 -0.004 0.000 0.300 195 F C 2.087 177.906 175.800 0.032 0.000 1.095 195 F CA 2.157 60.190 58.000 0.054 0.000 1.249 195 F CB -0.850 38.179 39.000 0.048 0.000 0.995 195 F HN -0.003 nan 8.300 nan 0.000 0.480 196 D N 0.266 120.605 120.400 -0.101 0.000 2.097 196 D HA -0.163 4.474 4.640 -0.004 0.000 0.197 196 D C 1.924 178.111 176.300 -0.190 0.000 0.984 196 D CA 1.582 55.454 54.000 -0.214 0.000 0.826 196 D CB -0.560 40.175 40.800 -0.108 0.000 0.973 196 D HN 0.322 nan 8.370 nan 0.000 0.460 197 D N -0.213 120.099 120.400 -0.147 0.000 2.144 197 D HA -0.142 4.495 4.640 -0.004 0.000 0.199 197 D C 1.852 178.051 176.300 -0.169 0.000 0.984 197 D CA 0.393 54.301 54.000 -0.153 0.000 0.834 197 D CB -0.466 40.243 40.800 -0.151 0.000 0.955 197 D HN 0.190 nan 8.370 nan 0.000 0.465 198 F N 1.134 120.848 119.950 -0.393 0.000 2.102 198 F HA -0.106 4.419 4.527 -0.004 0.000 0.298 198 F C 2.190 177.884 175.800 -0.176 0.000 1.105 198 F CA 1.054 58.880 58.000 -0.291 0.000 1.239 198 F CB -0.146 38.693 39.000 -0.269 0.000 0.991 198 F HN -0.120 nan 8.300 nan 0.000 0.474 199 L N -0.170 121.015 121.223 -0.064 0.000 2.017 199 L HA -0.233 4.105 4.340 -0.004 0.000 0.208 199 L C 2.701 179.557 176.870 -0.024 0.000 1.073 199 L CA 1.684 56.494 54.840 -0.050 0.000 0.745 199 L CB -0.763 41.153 42.059 -0.239 0.000 0.894 199 L HN 0.084 nan 8.230 nan 0.000 0.432 200 R N 0.253 120.689 120.500 -0.106 0.000 2.096 200 R HA -0.228 4.110 4.340 -0.004 0.000 0.240 200 R C 2.322 178.575 176.300 -0.077 0.000 1.139 200 R CA 1.714 57.761 56.100 -0.087 0.000 0.952 200 R CB -0.289 29.946 30.300 -0.108 0.000 0.854 200 R HN 0.367 nan 8.270 nan 0.000 0.436 201 A N 1.640 124.385 122.820 -0.125 0.000 1.865 201 A HA -0.183 4.134 4.320 -0.004 0.000 0.217 201 A C 2.209 179.715 177.584 -0.130 0.000 1.191 201 A CA 1.867 53.828 52.037 -0.125 0.000 0.623 201 A CB -0.758 18.131 19.000 -0.185 0.000 0.826 201 A HN 0.613 nan 8.150 nan 0.000 0.444 202 I N -5.246 115.164 120.570 -0.266 0.000 2.353 202 I HA -0.012 4.156 4.170 -0.004 0.000 0.248 202 I C 1.876 177.815 176.117 -0.295 0.000 1.119 202 I CA 1.368 62.473 61.300 -0.324 0.000 1.417 202 I CB -0.413 37.280 38.000 -0.513 0.000 1.078 202 I HN 0.085 nan 8.210 nan 0.000 0.421 203 F N 1.564 121.438 119.950 -0.127 0.000 2.811 203 F HA 0.135 4.660 4.527 -0.004 0.000 0.301 203 F C 2.317 178.023 175.800 -0.156 0.000 1.151 203 F CA 0.640 58.567 58.000 -0.121 0.000 1.412 203 F CB -0.401 38.512 39.000 -0.146 0.000 1.113 203 F HN 0.138 nan 8.300 nan 0.000 0.579 204 Q N -0.859 118.897 119.800 -0.074 0.000 2.432 204 Q HA -0.010 4.327 4.340 -0.004 0.000 0.205 204 Q C -0.102 175.499 176.000 -0.665 0.000 0.945 204 Q CA 0.765 56.385 55.803 -0.306 0.000 0.924 204 Q CB 0.153 28.706 28.738 -0.307 0.000 1.016 204 Q HN 0.443 nan 8.270 nan 0.000 0.503 205 H N -0.783 118.248 119.070 -0.065 0.000 2.514 205 H HA 0.139 4.692 4.556 -0.004 0.000 0.226 205 H C 0.360 175.634 175.328 -0.090 0.000 1.421 205 H CA -0.101 55.905 56.048 -0.070 0.000 1.394 205 H CB 0.465 30.181 29.762 -0.076 0.000 1.701 205 H HN 0.201 nan 8.280 nan 0.000 0.515 206 R N 0.027 120.520 120.500 -0.010 0.000 2.189 206 R HA -0.069 4.268 4.340 -0.004 0.000 0.218 206 R C 0.704 177.037 176.300 0.054 0.000 1.074 206 R CA 1.405 57.495 56.100 -0.017 0.000 0.991 206 R CB 0.125 30.495 30.300 0.117 0.000 0.883 206 R HN 0.007 nan 8.270 nan 0.000 0.457 207 N N 0.092 118.796 118.700 0.007 0.000 2.230 207 N HA 0.054 4.791 4.740 -0.004 0.000 0.202 207 N C -0.789 174.770 175.510 0.082 0.000 1.119 207 N CA -0.032 53.033 53.050 0.025 0.000 0.851 207 N CB 0.404 38.833 38.487 -0.096 0.000 0.990 207 N HN 0.073 nan 8.380 nan 0.000 0.497 208 K N -0.082 120.356 120.400 0.063 0.000 2.210 208 K HA 0.294 4.611 4.320 -0.004 0.000 0.236 208 K C 0.218 176.828 176.600 0.015 0.000 1.016 208 K CA -0.550 55.756 56.287 0.031 0.000 0.913 208 K CB 0.735 33.235 32.500 0.001 0.000 1.141 208 K HN 0.149 nan 8.250 nan 0.000 0.462 209 S N -0.740 114.952 115.700 -0.013 0.000 2.573 209 S HA 0.022 4.490 4.470 -0.004 0.000 0.277 209 S C 1.545 176.105 174.600 -0.067 0.000 1.346 209 S CA -0.701 57.480 58.200 -0.033 0.000 1.034 209 S CB 0.542 63.719 63.200 -0.038 0.000 0.879 209 S HN 0.277 nan 8.310 nan 0.000 0.528 210 V N 2.733 122.601 119.914 -0.076 0.000 2.324 210 V HA -0.269 3.848 4.120 -0.004 0.000 0.250 210 V C 2.884 178.899 176.094 -0.131 0.000 1.060 210 V CA 2.550 64.781 62.300 -0.115 0.000 1.042 210 V CB -1.311 30.473 31.823 -0.064 0.000 0.650 210 V HN 1.035 nan 8.190 nan 0.000 0.450 211 R N 1.204 121.645 120.500 -0.097 0.000 2.073 211 R HA -0.164 4.173 4.340 -0.004 0.000 0.229 211 R C 2.222 178.461 176.300 -0.100 0.000 1.120 211 R CA 2.153 58.194 56.100 -0.097 0.000 0.967 211 R CB -0.540 29.717 30.300 -0.071 0.000 0.862 211 R HN 0.437 nan 8.270 nan 0.000 0.436 212 K N 0.146 120.487 120.400 -0.098 0.000 2.148 212 K HA 0.021 4.339 4.320 -0.004 0.000 0.204 212 K C 1.986 178.475 176.600 -0.185 0.000 1.050 212 K CA 1.136 57.353 56.287 -0.118 0.000 0.942 212 K CB -0.151 32.291 32.500 -0.097 0.000 0.724 212 K HN 0.322 nan 8.250 nan 0.000 0.446 213 A N 1.088 123.805 122.820 -0.170 0.000 1.898 213 A HA -0.096 4.221 4.320 -0.004 0.000 0.216 213 A C 2.034 179.516 177.584 -0.169 0.000 1.181 213 A CA 1.160 53.087 52.037 -0.182 0.000 0.620 213 A CB -0.590 18.343 19.000 -0.112 0.000 0.819 213 A HN 0.314 nan 8.150 nan 0.000 0.442 214 L N -0.732 120.391 121.223 -0.166 0.000 2.191 214 L HA -0.149 4.189 4.340 -0.004 0.000 0.212 214 L C 2.344 179.180 176.870 -0.056 0.000 1.103 214 L CA 0.913 55.676 54.840 -0.127 0.000 0.769 214 L CB -0.385 41.591 42.059 -0.139 0.000 0.908 214 L HN 0.400 nan 8.230 nan 0.000 0.438 215 I N -0.545 119.976 120.570 -0.083 0.000 2.277 215 I HA -0.215 3.953 4.170 -0.004 0.000 0.243 215 I C 1.949 178.019 176.117 -0.077 0.000 1.094 215 I CA 0.974 62.241 61.300 -0.055 0.000 1.393 215 I CB -0.240 37.725 38.000 -0.058 0.000 1.078 215 I HN 0.159 nan 8.210 nan 0.000 0.417 216 D N 0.409 120.698 120.400 -0.185 0.000 2.178 216 D HA -0.130 4.507 4.640 -0.004 0.000 0.201 216 D C 1.590 177.854 176.300 -0.059 0.000 0.980 216 D CA 1.519 55.386 54.000 -0.222 0.000 0.842 216 D CB -0.144 40.277 40.800 -0.631 0.000 0.948 216 D HN 0.315 nan 8.370 nan 0.000 0.472 217 S N -0.684 115.011 115.700 -0.009 0.000 2.525 217 S HA 0.185 4.653 4.470 -0.004 0.000 0.242 217 S C 1.300 175.927 174.600 0.045 0.000 1.164 217 S CA -0.050 58.197 58.200 0.079 0.000 1.154 217 S CB 0.203 63.502 63.200 0.165 0.000 0.875 217 S HN 0.070 nan 8.310 nan 0.000 0.482 218 S N 1.731 117.462 115.700 0.051 0.000 2.419 218 S HA -0.127 4.341 4.470 -0.004 0.000 0.233 218 S C 1.734 176.401 174.600 0.112 0.000 1.016 218 S CA 0.826 59.092 58.200 0.108 0.000 0.974 218 S CB -0.537 62.743 63.200 0.134 0.000 0.786 218 S HN 0.599 nan 8.310 nan 0.000 0.492 219 K N 1.028 121.467 120.400 0.065 0.000 2.107 219 K HA -0.186 4.132 4.320 -0.004 0.000 0.211 219 K C 2.062 178.673 176.600 0.018 0.000 1.049 219 K CA 1.819 58.127 56.287 0.035 0.000 0.927 219 K CB -0.150 32.364 32.500 0.023 0.000 0.714 219 K HN 0.438 nan 8.250 nan 0.000 0.452 220 E N 0.195 120.407 120.200 0.019 0.000 2.204 220 E HA -0.149 4.198 4.350 -0.004 0.000 0.194 220 E C 1.596 178.197 176.600 0.002 0.000 0.989 220 E CA 0.892 57.289 56.400 -0.005 0.000 0.824 220 E CB 0.053 29.737 29.700 -0.027 0.000 0.756 220 E HN 0.411 nan 8.360 nan 0.000 0.477 221 L N 0.777 122.036 121.223 0.058 0.000 2.700 221 L HA 0.143 4.481 4.340 -0.004 0.000 0.234 221 L C -0.187 176.696 176.870 0.022 0.000 1.156 221 L CA -0.178 54.736 54.840 0.124 0.000 0.946 221 L CB -0.195 42.045 42.059 0.302 0.000 1.216 221 L HN -0.011 nan 8.230 nan 0.000 0.493 222 N N -0.272 118.380 118.700 -0.080 0.000 2.783 222 N HA -0.207 4.531 4.740 -0.004 0.000 0.247 222 N C -1.141 174.035 175.510 -0.556 0.000 1.089 222 N CA 0.932 53.819 53.050 -0.272 0.000 0.690 222 N CB -1.429 36.881 38.487 -0.295 0.000 0.991 222 N HN 0.299 nan 8.380 nan 0.000 0.552 223 Y N -0.151 120.177 120.300 0.048 0.000 2.553 223 Y HA 0.391 4.939 4.550 -0.004 0.000 0.347 223 Y C 0.827 176.749 175.900 0.037 0.000 1.019 223 Y CA -1.233 56.895 58.100 0.047 0.000 1.032 223 Y CB 1.005 39.507 38.460 0.071 0.000 1.284 223 Y HN 0.117 nan 8.280 nan 0.000 0.466 224 N N -0.095 118.723 118.700 0.197 0.000 2.379 224 N HA 0.303 5.040 4.740 -0.004 0.000 0.260 224 N C 0.800 176.379 175.510 0.114 0.000 1.254 224 N CA 0.009 53.130 53.050 0.118 0.000 0.958 224 N CB 0.533 39.068 38.487 0.080 0.000 1.208 224 N HN 0.701 nan 8.380 nan 0.000 0.532 225 K N -0.618 119.823 120.400 0.068 0.000 2.283 225 K HA -0.095 4.222 4.320 -0.004 0.000 0.202 225 K C 1.058 177.682 176.600 0.041 0.000 1.048 225 K CA 1.768 58.083 56.287 0.046 0.000 0.948 225 K CB -0.910 31.602 32.500 0.020 0.000 0.742 225 K HN 0.709 nan 8.250 nan 0.000 0.458 226 D N 0.158 120.587 120.400 0.047 0.000 2.201 226 D HA -0.046 4.592 4.640 -0.004 0.000 0.209 226 D C 1.823 178.149 176.300 0.043 0.000 0.961 226 D CA 0.924 54.947 54.000 0.038 0.000 0.861 226 D CB -0.056 40.766 40.800 0.036 0.000 0.997 226 D HN 0.661 nan 8.370 nan 0.000 0.486 227 E N 0.383 120.621 120.200 0.063 0.000 2.058 227 E HA -0.196 4.151 4.350 -0.004 0.000 0.194 227 E C 1.925 178.517 176.600 -0.015 0.000 0.997 227 E CA 0.965 57.394 56.400 0.049 0.000 0.801 227 E CB -0.087 29.695 29.700 0.135 0.000 0.746 227 E HN 0.065 nan 8.360 nan 0.000 0.450 228 M N 1.483 121.088 119.600 0.009 0.000 2.086 228 M HA -0.177 4.301 4.480 -0.004 0.000 0.261 228 M C 2.035 178.353 176.300 0.030 0.000 1.067 228 M CA 1.734 57.035 55.300 0.002 0.000 1.116 228 M CB -0.113 32.533 32.600 0.076 0.000 1.348 228 M HN -0.162 nan 8.290 nan 0.000 0.407 229 K N -0.465 119.951 120.400 0.027 0.000 2.074 229 K HA -0.276 4.042 4.320 -0.004 0.000 0.209 229 K C 2.095 178.715 176.600 0.033 0.000 1.048 229 K CA 1.958 58.258 56.287 0.021 0.000 0.926 229 K CB -0.162 32.346 32.500 0.013 0.000 0.713 229 K HN 0.214 nan 8.250 nan 0.000 0.444 230 K N 1.116 121.538 120.400 0.036 0.000 2.103 230 K HA -0.009 4.309 4.320 -0.004 0.000 0.204 230 K C 1.818 178.471 176.600 0.087 0.000 1.052 230 K CA 1.145 57.462 56.287 0.050 0.000 0.945 230 K CB -0.184 32.340 32.500 0.040 0.000 0.722 230 K HN 0.203 nan 8.250 nan 0.000 0.443 231 I N 0.541 121.159 120.570 0.080 0.000 2.208 231 I HA -0.306 3.861 4.170 -0.004 0.000 0.245 231 I C 2.026 178.303 176.117 0.267 0.000 1.097 231 I CA 1.262 62.670 61.300 0.180 0.000 1.363 231 I CB -0.206 37.831 38.000 0.061 0.000 1.051 231 I HN 0.135 nan 8.210 nan 0.000 0.413 232 L N -0.003 121.314 121.223 0.157 0.000 2.109 232 L HA -0.156 4.181 4.340 -0.004 0.000 0.207 232 L C 2.438 179.353 176.870 0.076 0.000 1.086 232 L CA 1.136 56.044 54.840 0.113 0.000 0.760 232 L CB -0.475 41.601 42.059 0.028 0.000 0.910 232 L HN 0.214 nan 8.230 nan 0.000 0.437 233 E N 0.138 120.376 120.200 0.064 0.000 2.085 233 E HA -0.239 4.109 4.350 -0.004 0.000 0.194 233 E C 1.667 178.300 176.600 0.054 0.000 0.994 233 E CA 1.516 57.940 56.400 0.040 0.000 0.801 233 E CB -0.021 29.703 29.700 0.040 0.000 0.743 233 E HN 0.458 nan 8.360 nan 0.000 0.453 234 D N 0.013 120.491 120.400 0.129 0.000 2.123 234 D HA -0.127 4.510 4.640 -0.004 0.000 0.200 234 D C 1.635 177.978 176.300 0.071 0.000 0.976 234 D CA 0.606 54.721 54.000 0.191 0.000 0.831 234 D CB -0.332 40.699 40.800 0.385 0.000 0.974 234 D HN 0.070 nan 8.370 nan 0.000 0.469 235 F N 1.654 121.397 119.950 -0.345 0.000 2.171 235 F HA -0.100 4.424 4.527 -0.004 0.000 0.300 235 F C 2.148 177.698 175.800 -0.417 0.000 1.090 235 F CA 0.707 58.175 58.000 -0.886 0.000 1.293 235 F CB -0.615 37.943 39.000 -0.737 0.000 1.013 235 F HN -0.098 nan 8.300 nan 0.000 0.486 236 L N 0.552 121.594 121.223 -0.301 0.000 2.051 236 L HA -0.319 4.019 4.340 -0.004 0.000 0.214 236 L C 1.602 178.322 176.870 -0.251 0.000 1.076 236 L CA 1.850 56.514 54.840 -0.293 0.000 0.758 236 L CB -0.565 41.411 42.059 -0.139 0.000 0.890 236 L HN 0.134 nan 8.230 nan 0.000 0.433 237 N N -0.844 117.761 118.700 -0.158 0.000 2.449 237 N HA -0.052 4.686 4.740 -0.004 0.000 0.191 237 N C 1.355 176.814 175.510 -0.086 0.000 1.161 237 N CA 1.120 54.115 53.050 -0.091 0.000 0.863 237 N CB -0.015 38.458 38.487 -0.024 0.000 0.980 237 N HN 0.527 nan 8.380 nan 0.000 0.458 238 T N -2.244 112.215 114.554 -0.159 0.000 3.065 238 T HA 0.085 4.432 4.350 -0.004 0.000 0.252 238 T C 0.432 175.064 174.700 -0.113 0.000 1.099 238 T CA -0.162 61.878 62.100 -0.100 0.000 1.063 238 T CB -0.184 68.649 68.868 -0.057 0.000 0.948 238 T HN 0.484 nan 8.240 nan 0.000 0.506 239 N N -0.698 117.903 118.700 -0.165 0.000 4.104 239 N HA 0.163 4.901 4.740 -0.004 0.000 0.214 239 N C 0.532 175.955 175.510 -0.146 0.000 1.270 239 N CA -0.135 52.839 53.050 -0.127 0.000 0.894 239 N CB 0.533 38.960 38.487 -0.100 0.000 1.495 239 N HN -0.059 nan 8.380 nan 0.000 0.506 240 S N -0.221 115.418 115.700 -0.102 0.000 2.414 240 S HA -0.078 4.390 4.470 -0.004 0.000 0.227 240 S C 1.150 175.691 174.600 -0.098 0.000 1.022 240 S CA 1.152 59.295 58.200 -0.095 0.000 0.958 240 S CB -0.438 62.722 63.200 -0.065 0.000 0.797 240 S HN 0.588 nan 8.310 nan 0.000 0.493 241 E N 1.350 121.496 120.200 -0.090 0.000 2.085 241 E HA -0.040 4.308 4.350 -0.004 0.000 0.194 241 E C 1.721 178.255 176.600 -0.109 0.000 0.994 241 E CA 1.142 57.494 56.400 -0.079 0.000 0.801 241 E CB -0.456 29.210 29.700 -0.057 0.000 0.743 241 E HN 0.485 nan 8.360 nan 0.000 0.453 242 I N 0.690 121.151 120.570 -0.182 0.000 2.439 242 I HA -0.170 3.998 4.170 -0.004 0.000 0.251 242 I C 2.081 178.044 176.117 -0.257 0.000 1.139 242 I CA 1.121 62.250 61.300 -0.285 0.000 1.438 242 I CB -0.322 37.325 38.000 -0.588 0.000 1.085 242 I HN 0.017 nan 8.210 nan 0.000 0.427 243 K N 0.577 120.850 120.400 -0.212 0.000 2.026 243 K HA -0.199 4.119 4.320 -0.004 0.000 0.208 243 K C 1.772 178.309 176.600 -0.106 0.000 1.048 243 K CA 1.624 57.818 56.287 -0.155 0.000 0.929 243 K CB -0.032 32.393 32.500 -0.126 0.000 0.713 243 K HN 0.240 nan 8.250 nan 0.000 0.439 244 N N 0.768 119.415 118.700 -0.089 0.000 2.381 244 N HA -0.084 4.653 4.740 -0.004 0.000 0.182 244 N C 1.685 177.163 175.510 -0.054 0.000 1.025 244 N CA 0.778 53.789 53.050 -0.064 0.000 0.888 244 N CB -0.027 38.428 38.487 -0.054 0.000 0.965 244 N HN 0.210 nan 8.380 nan 0.000 0.438 245 L N 0.402 121.592 121.223 -0.055 0.000 2.127 245 L HA 0.075 4.412 4.340 -0.004 0.000 0.203 245 L C 1.977 178.836 176.870 -0.019 0.000 1.080 245 L CA 0.573 55.398 54.840 -0.026 0.000 0.768 245 L CB -0.326 41.732 42.059 -0.001 0.000 0.924 245 L HN 0.141 nan 8.230 nan 0.000 0.444 246 I N -3.497 117.051 120.570 -0.037 0.000 2.928 246 I HA -0.056 4.112 4.170 -0.004 0.000 0.266 246 I C 1.661 177.749 176.117 -0.048 0.000 1.234 246 I CA 1.038 62.317 61.300 -0.035 0.000 1.483 246 I CB -0.346 37.626 38.000 -0.047 0.000 1.097 246 I HN 0.175 nan 8.210 nan 0.000 0.455 247 N N 1.145 119.815 118.700 -0.050 0.000 2.422 247 N HA 0.011 4.749 4.740 -0.004 0.000 0.181 247 N C 0.576 176.062 175.510 -0.039 0.000 1.080 247 N CA 0.416 53.439 53.050 -0.045 0.000 0.893 247 N CB -0.008 38.451 38.487 -0.047 0.000 0.973 247 N HN 0.470 nan 8.380 nan 0.000 0.456 248 E N 1.497 121.672 120.200 -0.041 0.000 2.349 248 E HA 0.134 4.482 4.350 -0.004 0.000 0.265 248 E C -0.328 176.247 176.600 -0.041 0.000 1.064 248 E CA -0.311 56.061 56.400 -0.047 0.000 0.886 248 E CB 0.680 30.346 29.700 -0.057 0.000 1.036 248 E HN -0.088 nan 8.360 nan 0.000 0.413 249 K N 2.562 122.938 120.400 -0.039 0.000 2.401 249 K HA 0.034 4.352 4.320 -0.004 0.000 0.278 249 K C 1.018 177.615 176.600 -0.004 0.000 1.018 249 K CA -0.241 56.058 56.287 0.021 0.000 0.981 249 K CB 0.800 33.371 32.500 0.119 0.000 0.933 249 K HN 0.353 nan 8.250 nan 0.000 0.477 250 V N 3.503 123.427 119.914 0.017 0.000 2.250 250 V HA -0.311 3.807 4.120 -0.004 0.000 0.250 250 V C 1.896 178.001 176.094 0.018 0.000 1.060 250 V CA 2.159 64.390 62.300 -0.115 0.000 1.030 250 V CB -0.767 30.832 31.823 -0.373 0.000 0.643 250 V HN 0.842 nan 8.190 nan 0.000 0.445 251 F N 1.047 121.006 119.950 0.015 0.000 2.722 251 F HA 0.038 4.562 4.527 -0.004 0.000 0.298 251 F C 1.678 177.617 175.800 0.233 0.000 1.175 251 F CA 0.828 59.011 58.000 0.305 0.000 1.462 251 F CB -0.801 38.373 39.000 0.291 0.000 1.111 251 F HN 0.081 nan 8.300 nan 0.000 0.592 252 K N 0.226 120.361 120.400 -0.441 0.000 2.353 252 K HA 0.209 4.527 4.320 -0.004 0.000 0.195 252 K C -0.099 176.384 176.600 -0.194 0.000 1.031 252 K CA -0.195 55.806 56.287 -0.477 0.000 1.079 252 K CB 0.233 32.393 32.500 -0.567 0.000 0.857 252 K HN 0.196 nan 8.250 nan 0.000 0.535 253 L N 2.071 123.273 121.223 -0.036 0.000 2.349 253 L HA 0.050 4.388 4.340 -0.004 0.000 0.275 253 L C 0.715 177.641 176.870 0.093 0.000 1.115 253 L CA 0.049 54.910 54.840 0.034 0.000 0.820 253 L CB 1.122 43.231 42.059 0.084 0.000 1.135 253 L HN 0.053 nan 8.230 nan 0.000 0.445 254 S N 1.509 117.238 115.700 0.047 0.000 2.600 254 S HA 0.203 4.671 4.470 -0.004 0.000 0.265 254 S C 1.333 176.021 174.600 0.147 0.000 1.325 254 S CA -0.809 57.429 58.200 0.063 0.000 1.002 254 S CB 0.895 64.118 63.200 0.038 0.000 0.921 254 S HN 0.324 nan 8.310 nan 0.000 0.554 255 V N 1.718 121.712 119.914 0.134 0.000 2.392 255 V HA -0.197 3.920 4.120 -0.004 0.000 0.249 255 V C 2.716 178.697 176.094 -0.188 0.000 1.059 255 V CA 2.317 64.608 62.300 -0.016 0.000 1.051 255 V CB -1.082 30.640 31.823 -0.169 0.000 0.658 255 V HN 1.000 nan 8.190 nan 0.000 0.455 256 K N -0.230 120.123 120.400 -0.078 0.000 2.097 256 K HA -0.234 4.084 4.320 -0.004 0.000 0.206 256 K C 1.839 178.501 176.600 0.103 0.000 1.049 256 K CA 1.905 58.267 56.287 0.125 0.000 0.933 256 K CB -0.177 32.519 32.500 0.327 0.000 0.717 256 K HN 0.452 nan 8.250 nan 0.000 0.442 257 D N 0.543 120.998 120.400 0.092 0.000 2.123 257 D HA -0.095 4.542 4.640 -0.004 0.000 0.200 257 D C 1.894 178.268 176.300 0.123 0.000 0.976 257 D CA 1.005 55.061 54.000 0.094 0.000 0.831 257 D CB -0.062 40.783 40.800 0.076 0.000 0.974 257 D HN 0.259 nan 8.370 nan 0.000 0.469 258 I N 0.225 120.891 120.570 0.160 0.000 2.252 258 I HA -0.200 3.968 4.170 -0.004 0.000 0.245 258 I C 2.371 178.628 176.117 0.234 0.000 1.102 258 I CA 0.480 61.929 61.300 0.249 0.000 1.385 258 I CB -0.125 38.071 38.000 0.326 0.000 1.064 258 I HN -0.119 nan 8.210 nan 0.000 0.414 259 V N 1.413 121.417 119.914 0.150 0.000 2.261 259 V HA -0.306 3.812 4.120 -0.004 0.000 0.246 259 V C 2.295 178.402 176.094 0.021 0.000 1.047 259 V CA 2.499 64.812 62.300 0.022 0.000 1.015 259 V CB -0.973 30.769 31.823 -0.136 0.000 0.642 259 V HN 0.548 nan 8.190 nan 0.000 0.446 260 N N 0.242 118.979 118.700 0.062 0.000 2.104 260 N HA -0.201 4.536 4.740 -0.004 0.000 0.190 260 N C 1.674 177.238 175.510 0.091 0.000 1.024 260 N CA 1.702 54.796 53.050 0.074 0.000 0.853 260 N CB -0.294 38.243 38.487 0.084 0.000 1.008 260 N HN 0.352 nan 8.380 nan 0.000 0.424 261 L N 0.421 121.705 121.223 0.102 0.000 2.056 261 L HA -0.033 4.305 4.340 -0.004 0.000 0.207 261 L C 2.386 179.291 176.870 0.059 0.000 1.078 261 L CA 2.073 56.997 54.840 0.140 0.000 0.749 261 L CB -1.086 41.084 42.059 0.184 0.000 0.901 261 L HN 0.439 nan 8.230 nan 0.000 0.433 262 S N -1.034 114.551 115.700 -0.192 0.000 2.383 262 S HA -0.152 4.316 4.470 -0.004 0.000 0.227 262 S C 1.879 176.517 174.600 0.064 0.000 1.026 262 S CA 1.043 58.990 58.200 -0.421 0.000 0.981 262 S CB -0.839 62.056 63.200 -0.509 0.000 0.818 262 S HN 0.508 nan 8.310 nan 0.000 0.472 263 N N 1.907 120.644 118.700 0.061 0.000 2.069 263 N HA -0.079 4.658 4.740 -0.004 0.000 0.191 263 N C 1.798 177.401 175.510 0.155 0.000 1.031 263 N CA 1.740 54.836 53.050 0.078 0.000 0.852 263 N CB -0.462 38.045 38.487 0.034 0.000 1.018 263 N HN 0.667 nan 8.380 nan 0.000 0.423 264 E N -0.845 119.479 120.200 0.207 0.000 2.112 264 E HA -0.079 4.268 4.350 -0.004 0.000 0.190 264 E C 1.444 178.265 176.600 0.369 0.000 0.979 264 E CA 0.249 56.832 56.400 0.306 0.000 0.814 264 E CB -0.102 29.811 29.700 0.355 0.000 0.762 264 E HN 0.214 nan 8.360 nan 0.000 0.460 265 F N 0.530 120.508 119.950 0.048 0.000 2.234 265 F HA -0.203 4.322 4.527 -0.004 0.000 0.299 265 F C 1.983 177.672 175.800 -0.186 0.000 1.087 265 F CA 1.013 58.780 58.000 -0.388 0.000 1.340 265 F CB -0.472 38.364 39.000 -0.274 0.000 1.031 265 F HN 0.039 nan 8.300 nan 0.000 0.500 266 Y N 0.974 121.057 120.300 -0.362 0.000 2.114 266 Y HA -0.177 4.371 4.550 -0.004 0.000 0.284 266 Y C 2.683 178.348 175.900 -0.392 0.000 1.143 266 Y CA 2.088 59.726 58.100 -0.771 0.000 1.135 266 Y CB -0.546 37.472 38.460 -0.737 0.000 0.980 266 Y HN -0.109 nan 8.280 nan 0.000 0.499 267 R N -0.940 119.514 120.500 -0.077 0.000 2.105 267 R HA -0.207 4.131 4.340 -0.004 0.000 0.239 267 R C 2.231 178.483 176.300 -0.080 0.000 1.135 267 R CA 1.743 57.803 56.100 -0.068 0.000 0.967 267 R CB -0.795 29.562 30.300 0.094 0.000 0.861 267 R HN 0.442 nan 8.270 nan 0.000 0.442 268 F N 1.308 121.180 119.950 -0.130 0.000 2.134 268 F HA -0.155 4.369 4.527 -0.004 0.000 0.299 268 F C 1.871 177.531 175.800 -0.233 0.000 1.097 268 F CA 1.407 59.356 58.000 -0.086 0.000 1.264 268 F CB -0.165 38.867 39.000 0.055 0.000 1.001 268 F HN -0.096 nan 8.300 nan 0.000 0.479 269 L N -0.340 120.609 121.223 -0.455 0.000 2.109 269 L HA -0.166 4.172 4.340 -0.004 0.000 0.207 269 L C 2.548 179.122 176.870 -0.493 0.000 1.086 269 L CA 0.818 55.325 54.840 -0.555 0.000 0.760 269 L CB -0.599 41.105 42.059 -0.592 0.000 0.910 269 L HN 0.152 nan 8.230 nan 0.000 0.437 270 Q N -0.493 118.967 119.800 -0.567 0.000 2.137 270 Q HA -0.145 4.193 4.340 -0.004 0.000 0.198 270 Q C 1.453 177.265 176.000 -0.313 0.000 0.960 270 Q CA 1.019 56.541 55.803 -0.468 0.000 0.847 270 Q CB -0.443 27.925 28.738 -0.616 0.000 0.915 270 Q HN 0.369 nan 8.270 nan 0.000 0.448 271 N N 0.811 119.333 118.700 -0.296 0.000 2.535 271 N HA -0.043 4.695 4.740 -0.004 0.000 0.203 271 N C -0.128 175.220 175.510 -0.271 0.000 1.301 271 N CA 0.032 52.950 53.050 -0.221 0.000 0.859 271 N CB 0.160 38.555 38.487 -0.153 0.000 1.055 271 N HN 0.065 nan 8.380 nan 0.000 0.457 272 R N 0.000 120.310 120.500 -0.317 0.000 2.786 272 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 272 R CA 0.000 55.916 56.100 -0.306 0.000 0.921 272 R CB 0.000 29.997 30.300 -0.504 0.000 0.687 272 R HN 0.000 nan 8.270 nan 0.000 0.535