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 2dug_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 NYNSNNVYIM DATA SEQUENCE ADKQKNGIKV NFKIRHNIED GSVQLADHYQ QNTPIGDGPV LLPDNHYLST 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 0.000 175.032 174.900 0.220 0.000 0.946 4 G CA 0.000 45.165 45.100 0.109 0.000 0.502 5 E N 1.016 121.294 120.200 0.130 0.000 2.136 5 E HA -0.182 4.166 4.350 -0.002 0.000 0.202 5 E C 2.526 179.219 176.600 0.154 0.000 1.019 5 E CA 1.976 58.459 56.400 0.138 0.000 0.819 5 E CB -0.268 29.453 29.700 0.034 0.000 0.739 5 E HN 0.615 nan 8.360 nan 0.000 0.458 6 E N 1.512 121.750 120.200 0.063 0.000 2.160 6 E HA -0.141 4.208 4.350 -0.002 0.000 0.195 6 E C 1.980 178.557 176.600 -0.039 0.000 0.991 6 E CA 1.197 57.604 56.400 0.011 0.000 0.810 6 E CB -0.949 28.733 29.700 -0.030 0.000 0.742 6 E HN 0.247 nan 8.360 nan 0.000 0.466 7 L N -1.572 119.586 121.223 -0.108 0.000 2.465 7 L HA 0.094 4.432 4.340 -0.002 0.000 0.224 7 L C 1.464 178.076 176.870 -0.430 0.000 1.145 7 L CA 0.572 55.179 54.840 -0.388 0.000 0.834 7 L CB 0.044 41.676 42.059 -0.712 0.000 0.944 7 L HN 0.287 nan 8.230 nan 0.000 0.451 8 F N -1.599 118.382 119.950 0.050 0.000 2.682 8 F HA 0.035 4.561 4.527 -0.002 0.000 0.308 8 F C 2.331 178.186 175.800 0.091 0.000 1.093 8 F CA 0.320 58.376 58.000 0.094 0.000 1.244 8 F CB -0.325 38.695 39.000 0.034 0.000 1.052 8 F HN 0.010 nan 8.300 nan 0.000 0.573 9 T N -2.500 112.146 114.554 0.155 0.000 3.007 9 T HA 0.164 4.513 4.350 -0.002 0.000 0.270 9 T C 1.257 176.033 174.700 0.127 0.000 1.107 9 T CA 0.903 63.074 62.100 0.118 0.000 1.118 9 T CB -0.368 68.538 68.868 0.064 0.000 0.889 9 T HN 0.199 nan 8.240 nan 0.000 0.506 10 G N 0.342 109.223 108.800 0.134 0.000 3.209 10 G HA2 0.567 4.525 3.960 -0.002 0.000 0.236 10 G HA3 0.567 4.525 3.960 -0.002 0.000 0.236 10 G C -1.127 173.885 174.900 0.188 0.000 1.329 10 G CA -0.770 44.415 45.100 0.141 0.000 1.015 10 G HN 0.214 nan 8.290 nan 0.000 0.571 11 V N 0.323 120.327 119.914 0.150 0.000 2.488 11 V HA 0.397 4.516 4.120 -0.002 0.000 0.277 11 V C -0.131 176.044 176.094 0.135 0.000 1.046 11 V CA -0.323 62.060 62.300 0.138 0.000 0.986 11 V CB 1.016 32.884 31.823 0.076 0.000 0.989 11 V HN 0.365 nan 8.190 nan 0.000 0.475 12 V N 7.691 127.716 119.914 0.184 0.000 2.448 12 V HA 0.395 4.514 4.120 -0.002 0.000 0.295 12 V C -2.331 173.822 176.094 0.099 0.000 1.025 12 V CA -2.077 60.351 62.300 0.213 0.000 0.859 12 V CB 2.007 34.114 31.823 0.472 0.000 0.988 12 V HN 0.731 nan 8.190 nan 0.000 0.431 13 P HA 0.362 nan 4.420 nan 0.000 0.271 13 P C -0.772 176.527 177.300 -0.001 0.000 1.218 13 P CA 0.118 63.218 63.100 0.000 0.000 0.780 13 P CB 0.652 32.360 31.700 0.013 0.000 0.901 14 I N 2.305 122.833 120.570 -0.069 0.000 2.608 14 I HA 0.433 4.601 4.170 -0.002 0.000 0.295 14 I C -0.760 175.314 176.117 -0.073 0.000 1.049 14 I CA -1.007 60.258 61.300 -0.059 0.000 1.063 14 I CB 2.047 39.968 38.000 -0.133 0.000 1.248 14 I HN 0.114 nan 8.210 nan 0.000 0.424 15 L N 7.005 128.206 121.223 -0.036 0.000 2.409 15 L HA 0.669 5.007 4.340 -0.002 0.000 0.272 15 L C -1.139 175.739 176.870 0.012 0.000 0.980 15 L CA -0.539 54.282 54.840 -0.032 0.000 0.826 15 L CB 1.902 43.951 42.059 -0.016 0.000 1.268 15 L HN 0.287 nan 8.230 nan 0.000 0.407 16 V N 4.302 124.233 119.914 0.029 0.000 2.540 16 V HA 0.690 4.808 4.120 -0.002 0.000 0.302 16 V C -0.774 175.391 176.094 0.119 0.000 1.035 16 V CA -0.638 61.736 62.300 0.122 0.000 0.873 16 V CB 1.923 33.899 31.823 0.254 0.000 0.992 16 V HN 0.693 nan 8.190 nan 0.000 0.428 17 E N 4.254 124.533 120.200 0.133 0.000 2.263 17 E HA 0.556 4.905 4.350 -0.002 0.000 0.268 17 E C -1.337 175.349 176.600 0.144 0.000 0.884 17 E CA -0.482 55.989 56.400 0.118 0.000 0.766 17 E CB 3.166 32.908 29.700 0.070 0.000 1.196 17 E HN 0.610 nan 8.360 nan 0.000 0.416 18 L N 2.246 123.570 121.223 0.169 0.000 2.385 18 L HA 0.517 4.855 4.340 -0.002 0.000 0.273 18 L C -1.288 175.584 176.870 0.003 0.000 0.990 18 L CA -0.557 54.364 54.840 0.135 0.000 0.821 18 L CB 1.586 43.829 42.059 0.308 0.000 1.279 18 L HN 0.215 nan 8.230 nan 0.000 0.412 19 D N 3.763 124.104 120.400 -0.097 0.000 2.408 19 D HA 0.642 5.281 4.640 -0.002 0.000 0.243 19 D C -0.360 175.700 176.300 -0.399 0.000 1.075 19 D CA 0.002 53.875 54.000 -0.211 0.000 0.832 19 D CB 2.185 42.908 40.800 -0.128 0.000 1.162 19 D HN 0.742 nan 8.370 nan 0.000 0.515 20 G N 0.652 108.970 108.800 -0.804 0.000 2.533 20 G HA2 0.514 4.472 3.960 -0.002 0.000 0.304 20 G HA3 0.514 4.472 3.960 -0.002 0.000 0.304 20 G C -1.457 172.970 174.900 -0.788 0.000 1.263 20 G CA -0.504 43.950 45.100 -1.078 0.000 0.964 20 G HN 0.294 nan 8.290 nan 0.000 0.479 21 D N 0.224 120.395 120.400 -0.382 0.000 2.616 21 D HA 0.358 4.996 4.640 -0.002 0.000 0.238 21 D C -1.341 174.989 176.300 0.048 0.000 1.354 21 D CA -0.263 53.678 54.000 -0.097 0.000 0.970 21 D CB 1.898 42.653 40.800 -0.075 0.000 1.369 21 D HN 0.192 nan 8.370 nan 0.000 0.585 22 V N 4.608 124.644 119.914 0.202 0.000 2.378 22 V HA 0.311 4.429 4.120 -0.002 0.000 0.288 22 V C 0.329 176.565 176.094 0.238 0.000 1.016 22 V CA -0.759 61.647 62.300 0.177 0.000 0.840 22 V CB 1.093 32.931 31.823 0.025 0.000 0.994 22 V HN 0.685 nan 8.190 nan 0.000 0.431 23 N N 4.189 123.037 118.700 0.247 0.000 2.721 23 N HA -0.225 4.514 4.740 -0.002 0.000 0.249 23 N C 1.204 176.787 175.510 0.122 0.000 1.072 23 N CA 1.811 54.995 53.050 0.224 0.000 0.710 23 N CB -1.011 37.655 38.487 0.299 0.000 0.993 23 N HN 1.426 nan 8.380 nan 0.000 0.547 24 G N -1.932 106.913 108.800 0.075 0.000 2.205 24 G HA2 -0.341 3.617 3.960 -0.002 0.000 0.261 24 G HA3 -0.341 3.617 3.960 -0.002 0.000 0.261 24 G C -0.216 174.636 174.900 -0.080 0.000 0.980 24 G CA 0.406 45.491 45.100 -0.026 0.000 0.632 24 G HN 0.676 nan 8.290 nan 0.000 0.533 25 H N 1.682 120.791 119.070 0.065 0.000 2.934 25 H HA 0.298 4.852 4.556 -0.003 0.000 0.273 25 H C 0.515 175.947 175.328 0.173 0.000 1.121 25 H CA 0.212 56.311 56.048 0.084 0.000 1.451 25 H CB 0.509 30.301 29.762 0.049 0.000 1.469 25 H HN 0.338 nan 8.280 nan 0.000 0.476 26 K N 3.961 124.482 120.400 0.202 0.000 2.174 26 K HA 0.368 4.686 4.320 -0.002 0.000 0.275 26 K C -0.449 176.303 176.600 0.253 0.000 1.015 26 K CA -0.350 56.014 56.287 0.128 0.000 0.933 26 K CB 1.061 33.576 32.500 0.025 0.000 1.025 26 K HN 0.386 nan 8.250 nan 0.000 0.463 27 F N -2.358 117.580 119.950 -0.019 0.000 2.713 27 F HA 0.547 5.072 4.527 -0.003 0.000 0.311 27 F C -1.077 174.720 175.800 -0.005 0.000 1.141 27 F CA -1.033 56.956 58.000 -0.019 0.000 0.939 27 F CB 1.295 40.261 39.000 -0.057 0.000 1.325 27 F HN 0.244 nan 8.300 nan 0.000 0.453 28 S N 0.701 116.513 115.700 0.187 0.000 2.570 28 S HA 0.881 5.349 4.470 -0.002 0.000 0.286 28 S C -1.440 173.308 174.600 0.247 0.000 1.099 28 S CA -0.806 57.459 58.200 0.109 0.000 0.913 28 S CB 2.223 65.460 63.200 0.062 0.000 1.085 28 S HN 0.659 nan 8.310 nan 0.000 0.480 29 V N 2.188 122.253 119.914 0.252 0.000 2.760 29 V HA 0.708 4.826 4.120 -0.002 0.000 0.309 29 V C -0.589 175.642 176.094 0.229 0.000 1.077 29 V CA -0.763 61.729 62.300 0.320 0.000 0.910 29 V CB 2.217 34.330 31.823 0.484 0.000 1.008 29 V HN 1.004 nan 8.190 nan 0.000 0.424 30 S N 2.373 118.186 115.700 0.189 0.000 2.482 30 S HA 0.941 5.410 4.470 -0.002 0.000 0.303 30 S C -0.217 174.412 174.600 0.048 0.000 1.091 30 S CA -0.329 57.933 58.200 0.103 0.000 1.057 30 S CB 1.966 65.202 63.200 0.060 0.000 1.031 30 S HN 1.295 nan 8.310 nan 0.000 0.485 31 G N 1.088 109.857 108.800 -0.051 0.000 2.612 31 G HA2 0.682 4.641 3.960 -0.002 0.000 0.298 31 G HA3 0.682 4.641 3.960 -0.002 0.000 0.298 31 G C -1.557 173.129 174.900 -0.357 0.000 1.336 31 G CA -0.827 44.034 45.100 -0.397 0.000 0.953 31 G HN 0.725 nan 8.290 nan 0.000 0.482 32 E N -0.728 119.206 120.200 -0.443 0.000 2.408 32 E HA 0.717 5.066 4.350 -0.002 0.000 0.275 32 E C -0.032 176.372 176.600 -0.326 0.000 0.935 32 E CA -0.669 55.558 56.400 -0.288 0.000 0.775 32 E CB 2.748 32.332 29.700 -0.192 0.000 1.277 32 E HN 0.973 nan 8.360 nan 0.000 0.455 33 G N 0.974 109.626 108.800 -0.245 0.000 2.441 33 G HA2 0.299 4.258 3.960 -0.002 0.000 0.225 33 G HA3 0.299 4.258 3.960 -0.002 0.000 0.225 33 G C -1.658 173.122 174.900 -0.200 0.000 1.200 33 G CA -0.472 44.487 45.100 -0.234 0.000 0.947 33 G HN 0.594 nan 8.290 nan 0.000 0.484 34 E N -1.120 118.942 120.200 -0.231 0.000 2.412 34 E HA 0.611 4.960 4.350 -0.002 0.000 0.279 34 E C -0.615 175.753 176.600 -0.386 0.000 0.984 34 E CA -0.816 55.440 56.400 -0.241 0.000 0.788 34 E CB 1.819 31.436 29.700 -0.137 0.000 1.277 34 E HN 1.228 nan 8.360 nan 0.000 0.455 35 G N 0.449 108.914 108.800 -0.558 0.000 2.482 35 G HA2 0.469 4.427 3.960 -0.002 0.000 0.317 35 G HA3 0.469 4.427 3.960 -0.002 0.000 0.317 35 G C -1.466 173.360 174.900 -0.125 0.000 1.241 35 G CA -0.451 44.150 45.100 -0.832 0.000 0.967 35 G HN 0.433 nan 8.290 nan 0.000 0.482 36 D N 1.278 121.738 120.400 0.101 0.000 2.378 36 D HA 0.428 5.066 4.640 -0.002 0.000 0.265 36 D C 1.176 177.695 176.300 0.365 0.000 1.229 36 D CA -0.152 54.027 54.000 0.299 0.000 0.914 36 D CB 1.246 42.216 40.800 0.283 0.000 1.140 36 D HN 0.358 nan 8.370 nan 0.000 0.516 37 A N 2.012 125.113 122.820 0.468 0.000 2.019 37 A HA -0.131 4.187 4.320 -0.002 0.000 0.219 37 A C 1.987 179.651 177.584 0.133 0.000 1.164 37 A CA 1.547 53.778 52.037 0.323 0.000 0.644 37 A CB -0.324 18.821 19.000 0.242 0.000 0.805 37 A HN 0.512 nan 8.150 nan 0.000 0.449 38 T N -1.173 113.402 114.554 0.036 0.000 2.803 38 T HA -0.162 4.187 4.350 -0.002 0.000 0.269 38 T C 1.000 175.397 174.700 -0.505 0.000 1.052 38 T CA 1.816 63.741 62.100 -0.292 0.000 1.136 38 T CB -0.399 68.163 68.868 -0.509 0.000 0.864 38 T HN 0.700 nan 8.240 nan 0.000 0.467 39 Y N -0.262 120.128 120.300 0.149 0.000 2.507 39 Y HA 0.456 5.004 4.550 -0.002 0.000 0.254 39 Y C 1.712 177.733 175.900 0.202 0.000 1.171 39 Y CA -0.584 57.613 58.100 0.161 0.000 1.238 39 Y CB -0.023 38.543 38.460 0.176 0.000 1.148 39 Y HN 0.207 nan 8.280 nan 0.000 0.525 40 G N 1.387 110.328 108.800 0.234 0.000 2.225 40 G HA2 -0.352 3.606 3.960 -0.002 0.000 0.267 40 G HA3 -0.352 3.606 3.960 -0.002 0.000 0.267 40 G C 0.172 175.183 174.900 0.185 0.000 1.024 40 G CA 0.493 45.716 45.100 0.204 0.000 0.784 40 G HN 0.383 nan 8.290 nan 0.000 0.507 41 K N -0.260 120.228 120.400 0.146 0.000 2.182 41 K HA 0.775 5.093 4.320 -0.002 0.000 0.262 41 K C -0.138 176.332 176.600 -0.215 0.000 0.957 41 K CA -0.923 55.278 56.287 -0.143 0.000 0.842 41 K CB 0.693 33.164 32.500 -0.048 0.000 1.099 41 K HN 0.168 nan 8.250 nan 0.000 0.438 42 L N 2.742 123.751 121.223 -0.357 0.000 2.401 42 L HA 0.471 4.809 4.340 -0.002 0.000 0.266 42 L C -0.788 175.897 176.870 -0.309 0.000 0.991 42 L CA -0.895 53.753 54.840 -0.319 0.000 0.818 42 L CB 2.464 44.385 42.059 -0.230 0.000 1.321 42 L HN 0.811 nan 8.230 nan 0.000 0.413 43 T N 0.983 115.376 114.554 -0.268 0.000 2.890 43 T HA 0.794 5.143 4.350 -0.002 0.000 0.295 43 T C -0.820 173.739 174.700 -0.235 0.000 0.993 43 T CA -0.611 61.357 62.100 -0.221 0.000 0.979 43 T CB 1.291 70.047 68.868 -0.187 0.000 0.967 43 T HN 0.328 nan 8.240 nan 0.000 0.441 44 L N 1.807 122.886 121.223 -0.240 0.000 2.424 44 L HA 0.697 5.035 4.340 -0.002 0.000 0.258 44 L C -0.608 175.984 176.870 -0.463 0.000 0.995 44 L CA -1.010 53.581 54.840 -0.415 0.000 0.821 44 L CB 2.838 44.585 42.059 -0.520 0.000 1.383 44 L HN 0.674 nan 8.230 nan 0.000 0.410 45 K N 1.521 121.572 120.400 -0.582 0.000 2.345 45 K HA 0.664 4.982 4.320 -0.002 0.000 0.255 45 K C -1.792 174.403 176.600 -0.675 0.000 0.934 45 K CA -0.378 55.647 56.287 -0.436 0.000 0.801 45 K CB 1.208 33.567 32.500 -0.235 0.000 1.137 45 K HN 0.315 nan 8.250 nan 0.000 0.424 46 F N 4.209 124.034 119.950 -0.210 0.000 2.508 46 F HA 0.518 5.044 4.527 -0.002 0.000 0.325 46 F C 0.057 175.809 175.800 -0.080 0.000 1.090 46 F CA -0.943 56.931 58.000 -0.210 0.000 0.945 46 F CB 1.466 40.268 39.000 -0.329 0.000 1.156 46 F HN 0.177 nan 8.300 nan 0.000 0.463 47 I N 2.261 122.980 120.570 0.248 0.000 2.498 47 I HA 0.164 4.332 4.170 -0.002 0.000 0.290 47 I C -0.783 175.596 176.117 0.437 0.000 1.032 47 I CA -0.615 60.868 61.300 0.306 0.000 1.073 47 I CB 1.799 39.885 38.000 0.144 0.000 1.251 47 I HN 0.593 nan 8.210 nan 0.000 0.426 48 C N 6.181 125.803 119.300 0.536 0.000 2.416 48 C HA 0.215 4.673 4.460 -0.002 0.000 0.355 48 C C 1.813 176.951 174.990 0.247 0.000 1.211 48 C CA -0.149 59.098 59.018 0.382 0.000 1.699 48 C CB -0.829 27.079 27.740 0.280 0.000 2.310 48 C HN 0.961 nan 8.230 nan 0.000 0.539 49 T N 0.659 115.334 114.554 0.202 0.000 3.113 49 T HA -0.042 4.306 4.350 -0.002 0.000 0.256 49 T C 1.098 175.866 174.700 0.114 0.000 1.131 49 T CA 1.125 63.307 62.100 0.137 0.000 1.074 49 T CB -0.390 68.545 68.868 0.111 0.000 0.944 49 T HN 0.830 nan 8.240 nan 0.000 0.516 50 T N -1.691 112.941 114.554 0.130 0.000 3.186 50 T HA 0.627 4.975 4.350 -0.002 0.000 0.257 50 T C 1.223 175.980 174.700 0.095 0.000 1.029 50 T CA 0.011 62.175 62.100 0.107 0.000 0.916 50 T CB -0.049 68.893 68.868 0.125 0.000 1.041 50 T HN 0.830 nan 8.240 nan 0.000 0.562 51 G N 0.995 109.853 108.800 0.097 0.000 2.545 51 G HA2 0.285 4.243 3.960 -0.002 0.000 0.211 51 G HA3 0.285 4.243 3.960 -0.002 0.000 0.211 51 G C -0.210 174.733 174.900 0.072 0.000 1.167 51 G CA -0.341 44.804 45.100 0.075 0.000 1.151 51 G HN 0.792 nan 8.290 nan 0.000 0.581 52 K N -0.395 120.024 120.400 0.031 0.000 2.249 52 K HA 0.777 5.095 4.320 -0.002 0.000 0.280 52 K C 0.140 176.683 176.600 -0.094 0.000 1.033 52 K CA 0.126 56.405 56.287 -0.013 0.000 0.946 52 K CB 1.225 33.698 32.500 -0.045 0.000 1.005 52 K HN 1.706 nan 8.250 nan 0.000 0.469 53 L N 4.624 125.731 121.223 -0.194 0.000 2.410 53 L HA 0.297 4.635 4.340 -0.002 0.000 0.273 53 L C -1.272 175.344 176.870 -0.424 0.000 1.152 53 L CA -1.460 53.086 54.840 -0.490 0.000 0.855 53 L CB 1.520 43.026 42.059 -0.922 0.000 1.129 53 L HN 0.628 nan 8.230 nan 0.000 0.463 54 P HA 0.027 nan 4.420 nan 0.000 0.249 54 P C -0.371 176.592 177.300 -0.561 0.000 1.229 54 P CA 0.404 63.255 63.100 -0.414 0.000 0.788 54 P CB 0.116 31.560 31.700 -0.427 0.000 1.072 55 V N -4.785 114.702 119.914 -0.712 0.000 3.074 55 V HA 0.734 4.853 4.120 -0.002 0.000 0.314 55 V C -3.189 172.551 176.094 -0.589 0.000 1.117 55 V CA -3.326 58.521 62.300 -0.755 0.000 1.014 55 V CB 1.492 32.926 31.823 -0.648 0.000 1.057 55 V HN -0.344 nan 8.190 nan 0.000 0.438 56 P HA 0.229 nan 4.420 nan 0.000 0.271 56 P C -0.206 177.037 177.300 -0.093 0.000 1.216 56 P CA 0.198 63.193 63.100 -0.176 0.000 0.771 56 P CB 0.436 32.051 31.700 -0.142 0.000 0.864 57 W N 4.305 125.645 121.300 0.067 0.000 2.325 57 W HA -0.127 4.531 4.660 -0.002 0.000 0.299 57 W C -0.706 175.852 176.519 0.064 0.000 1.215 57 W CA 1.392 58.801 57.345 0.107 0.000 1.244 57 W CB -2.249 27.366 29.460 0.260 0.000 1.140 57 W HN 0.553 nan 8.180 nan 0.000 0.523 58 P HA -0.163 nan 4.420 nan 0.000 0.222 58 P C 1.589 179.030 177.300 0.235 0.000 1.147 58 P CA 2.454 65.728 63.100 0.292 0.000 0.790 58 P CB -0.457 31.403 31.700 0.267 0.000 0.780 59 T N -3.769 110.770 114.554 -0.025 0.000 3.051 59 T HA -0.025 4.324 4.350 -0.002 0.000 0.269 59 T C 1.393 176.259 174.700 0.277 0.000 1.127 59 T CA 0.847 62.984 62.100 0.062 0.000 1.107 59 T CB -0.914 67.916 68.868 -0.063 0.000 0.898 59 T HN 0.087 nan 8.240 nan 0.000 0.517 60 L N 0.274 121.533 121.223 0.059 0.000 2.640 60 L HA 0.272 4.610 4.340 -0.002 0.000 0.230 60 L C 2.364 179.003 176.870 -0.384 0.000 1.123 60 L CA -0.170 54.495 54.840 -0.292 0.000 0.900 60 L CB 0.025 41.637 42.059 -0.745 0.000 1.146 60 L HN 0.107 nan 8.230 nan 0.000 0.484 61 V N 0.559 120.468 119.914 -0.008 0.000 2.282 61 V HA -0.333 3.785 4.120 -0.002 0.000 0.249 61 V C 2.776 178.895 176.094 0.041 0.000 1.057 61 V CA 2.784 65.076 62.300 -0.013 0.000 1.032 61 V CB -0.976 30.704 31.823 -0.238 0.000 0.645 61 V HN 0.681 nan 8.190 nan 0.000 0.447 62 T N -3.073 111.589 114.554 0.181 0.000 2.833 62 T HA -0.208 4.141 4.350 -0.002 0.000 0.269 62 T C 1.735 176.562 174.700 0.212 0.000 1.054 62 T CA 1.980 64.232 62.100 0.253 0.000 1.135 62 T CB -0.669 68.475 68.868 0.461 0.000 0.869 62 T HN 0.472 nan 8.240 nan 0.000 0.466 63 T N 1.342 115.955 114.554 0.099 0.000 2.812 63 T HA 0.201 4.550 4.350 -0.002 0.000 0.264 63 T C 0.520 175.281 174.700 0.102 0.000 1.042 63 T CA 0.408 62.533 62.100 0.041 0.000 1.140 63 T CB -0.381 68.409 68.868 -0.130 0.000 0.870 63 T HN 0.270 nan 8.240 nan 0.000 0.445 69 Q N 0.410 120.154 119.800 -0.093 0.000 2.508 69 Q HA -0.114 4.224 4.340 -0.002 0.000 0.214 69 Q C 2.074 177.752 176.000 -0.537 0.000 0.979 69 Q CA 1.888 57.373 55.803 -0.530 0.000 0.911 69 Q CB -0.154 27.891 28.738 -1.155 0.000 0.969 69 Q HN 1.122 nan 8.270 nan 0.000 0.504 70 C N -1.653 117.477 119.300 -0.282 0.000 2.449 70 C HA 0.032 4.490 4.460 -0.002 0.000 0.283 70 C C 1.581 176.099 174.990 -0.787 0.000 1.453 70 C CA -0.384 58.343 59.018 -0.485 0.000 1.779 70 C CB -1.298 26.118 27.740 -0.540 0.000 1.779 70 C HN 0.249 nan 8.230 nan 0.000 0.546 71 F N 1.985 121.823 119.950 -0.188 0.000 2.765 71 F HA 0.217 4.742 4.527 -0.002 0.000 0.302 71 F C 1.575 177.348 175.800 -0.046 0.000 1.111 71 F CA -0.026 57.923 58.000 -0.084 0.000 1.359 71 F CB -0.480 38.526 39.000 0.010 0.000 1.097 71 F HN 0.029 nan 8.300 nan 0.000 0.577 72 S N 0.823 116.549 115.700 0.044 0.000 2.572 72 S HA 0.107 4.576 4.470 -0.002 0.000 0.279 72 S C 0.494 175.163 174.600 0.115 0.000 1.341 72 S CA -0.564 57.673 58.200 0.061 0.000 1.043 72 S CB 0.580 63.807 63.200 0.045 0.000 0.887 72 S HN 0.269 nan 8.310 nan 0.000 0.516 73 R N 1.895 122.424 120.500 0.048 0.000 2.196 73 R HA 0.209 4.548 4.340 -0.002 0.000 0.340 73 R C -1.645 174.632 176.300 -0.038 0.000 1.043 73 R CA -0.228 55.898 56.100 0.044 0.000 0.883 73 R CB 0.135 30.453 30.300 0.030 0.000 1.078 73 R HN 0.570 nan 8.270 nan 0.000 0.462 74 Y N 6.161 126.428 120.300 -0.056 0.000 2.341 74 Y HA 0.309 4.858 4.550 -0.003 0.000 0.340 74 Y C -1.785 174.044 175.900 -0.118 0.000 0.997 74 Y CA -2.253 55.793 58.100 -0.090 0.000 1.149 74 Y CB 1.453 39.864 38.460 -0.082 0.000 1.171 74 Y HN 0.604 nan 8.280 nan 0.000 0.494 75 P HA -0.070 nan 4.420 nan 0.000 0.268 75 P C 0.456 177.699 177.300 -0.096 0.000 1.208 75 P CA 0.330 63.361 63.100 -0.114 0.000 0.777 75 P CB 0.837 32.366 31.700 -0.285 0.000 0.875 76 D N 1.016 121.414 120.400 -0.004 0.000 2.116 76 D HA -0.270 4.369 4.640 -0.002 0.000 0.193 76 D C 1.566 177.876 176.300 0.017 0.000 0.998 76 D CA 1.327 55.339 54.000 0.019 0.000 0.836 76 D CB -0.220 40.612 40.800 0.052 0.000 0.951 76 D HN 0.569 nan 8.370 nan 0.000 0.449 77 H N -0.481 118.610 119.070 0.034 0.000 2.543 77 H HA -0.059 4.495 4.556 -0.002 0.000 0.286 77 H C 1.217 176.592 175.328 0.079 0.000 1.037 77 H CA 0.793 56.866 56.048 0.041 0.000 1.250 77 H CB -0.371 29.409 29.762 0.030 0.000 1.373 77 H HN 0.351 nan 8.280 nan 0.000 0.580 78 M N 0.284 119.694 119.600 -0.318 0.000 2.346 78 M HA 0.147 4.626 4.480 -0.002 0.000 0.280 78 M C 1.575 177.915 176.300 0.067 0.000 1.075 78 M CA -0.125 55.146 55.300 -0.049 0.000 0.989 78 M CB 0.661 33.164 32.600 -0.162 0.000 1.447 78 M HN -0.009 nan 8.290 nan 0.000 0.511 79 K N 1.342 121.735 120.400 -0.012 0.000 2.286 79 K HA -0.165 4.153 4.320 -0.002 0.000 0.203 79 K C 1.876 178.381 176.600 -0.159 0.000 1.045 79 K CA 1.169 57.419 56.287 -0.061 0.000 0.935 79 K CB -0.182 32.289 32.500 -0.048 0.000 0.737 79 K HN 0.501 nan 8.250 nan 0.000 0.460 80 R N 0.143 120.519 120.500 -0.208 0.000 2.316 80 R HA -0.063 4.275 4.340 -0.002 0.000 0.202 80 R C 0.734 176.762 176.300 -0.454 0.000 1.029 80 R CA 1.050 56.955 56.100 -0.325 0.000 1.018 80 R CB -0.187 29.911 30.300 -0.337 0.000 0.888 80 R HN 0.321 nan 8.270 nan 0.000 0.471 81 H N 0.125 119.105 119.070 -0.150 0.000 2.529 81 H HA 0.100 4.655 4.556 -0.003 0.000 0.277 81 H C -0.348 174.815 175.328 -0.275 0.000 1.004 81 H CA -0.184 55.762 56.048 -0.170 0.000 1.167 81 H CB 0.316 29.924 29.762 -0.256 0.000 1.445 81 H HN 0.188 nan 8.280 nan 0.000 0.554 82 D N 1.008 121.143 120.400 -0.442 0.000 2.517 82 D HA -0.063 4.575 4.640 -0.002 0.000 0.220 82 D C 1.058 177.138 176.300 -0.367 0.000 1.158 82 D CA -0.436 53.099 54.000 -0.774 0.000 0.992 82 D CB -0.480 39.763 40.800 -0.927 0.000 1.058 82 D HN 0.124 nan 8.370 nan 0.000 0.516 83 F N 3.075 122.770 119.950 -0.425 0.000 2.126 83 F HA -0.198 4.328 4.527 -0.002 0.000 0.299 83 F C 1.194 176.757 175.800 -0.394 0.000 1.096 83 F CA 1.425 59.169 58.000 -0.427 0.000 1.255 83 F CB -0.209 38.435 39.000 -0.594 0.000 0.997 83 F HN 0.191 nan 8.300 nan 0.000 0.479 84 F N 1.080 120.917 119.950 -0.187 0.000 2.046 84 F HA -0.200 4.326 4.527 -0.002 0.000 0.297 84 F C 2.449 178.109 175.800 -0.232 0.000 1.123 84 F CA 1.946 59.797 58.000 -0.248 0.000 1.199 84 F CB -1.143 37.798 39.000 -0.099 0.000 0.972 84 F HN -0.174 nan 8.300 nan 0.000 0.474 85 K N 0.237 120.565 120.400 -0.121 0.000 2.211 85 K HA -0.100 4.218 4.320 -0.002 0.000 0.203 85 K C 2.198 178.767 176.600 -0.051 0.000 1.050 85 K CA 1.340 57.555 56.287 -0.120 0.000 0.945 85 K CB -0.386 31.977 32.500 -0.229 0.000 0.732 85 K HN 0.343 nan 8.250 nan 0.000 0.451 86 S N 0.556 116.137 115.700 -0.198 0.000 2.474 86 S HA -0.048 4.421 4.470 -0.002 0.000 0.235 86 S C 1.943 176.424 174.600 -0.198 0.000 0.997 86 S CA 0.829 58.913 58.200 -0.194 0.000 0.949 86 S CB -0.008 63.047 63.200 -0.242 0.000 0.766 86 S HN 0.252 nan 8.310 nan 0.000 0.517 87 A N 0.791 123.458 122.820 -0.255 0.000 2.251 87 A HA 0.440 4.758 4.320 -0.002 0.000 0.209 87 A C 0.880 178.486 177.584 0.036 0.000 1.187 87 A CA 0.051 51.996 52.037 -0.152 0.000 0.823 87 A CB -0.252 18.627 19.000 -0.203 0.000 0.846 87 A HN 0.478 nan 8.150 nan 0.000 0.486 88 M N -0.094 119.569 119.600 0.105 0.000 2.444 88 M HA 0.278 4.757 4.480 -0.002 0.000 0.319 88 M C -1.759 174.604 176.300 0.105 0.000 1.183 88 M CA -2.526 52.899 55.300 0.208 0.000 1.032 88 M CB 0.572 33.443 32.600 0.452 0.000 1.569 88 M HN -0.058 nan 8.290 nan 0.000 0.468 89 P HA 0.020 nan 4.420 nan 0.000 0.240 89 P C 0.405 177.806 177.300 0.169 0.000 1.190 89 P CA 0.836 64.046 63.100 0.185 0.000 0.781 89 P CB 0.328 32.030 31.700 0.004 0.000 0.931 90 E N 0.662 120.916 120.200 0.090 0.000 2.118 90 E HA 0.082 4.431 4.350 -0.002 0.000 0.195 90 E C 1.450 178.090 176.600 0.066 0.000 0.992 90 E CA 1.488 57.929 56.400 0.068 0.000 0.804 90 E CB -0.844 28.885 29.700 0.048 0.000 0.741 90 E HN 0.375 nan 8.360 nan 0.000 0.458 91 G N -0.865 107.979 108.800 0.074 0.000 2.582 91 G HA2 -0.044 3.915 3.960 -0.002 0.000 0.222 91 G HA3 -0.044 3.915 3.960 -0.002 0.000 0.222 91 G C -1.084 173.877 174.900 0.103 0.000 1.311 91 G CA -0.525 44.584 45.100 0.015 0.000 0.915 91 G HN 0.313 nan 8.290 nan 0.000 0.528 92 Y N -3.365 117.002 120.300 0.111 0.000 2.625 92 Y HA 0.776 5.325 4.550 -0.002 0.000 0.338 92 Y C -0.204 175.795 175.900 0.166 0.000 1.123 92 Y CA -1.547 56.649 58.100 0.160 0.000 1.046 92 Y CB 1.059 39.678 38.460 0.264 0.000 1.299 92 Y HN 0.741 nan 8.280 nan 0.000 0.464 93 V N 2.318 122.463 119.914 0.385 0.000 2.481 93 V HA 0.400 4.518 4.120 -0.002 0.000 0.286 93 V C -0.606 175.718 176.094 0.383 0.000 1.042 93 V CA -0.474 61.993 62.300 0.279 0.000 0.928 93 V CB 1.399 33.334 31.823 0.186 0.000 0.986 93 V HN 0.833 nan 8.190 nan 0.000 0.462 94 Q N 3.427 123.427 119.800 0.334 0.000 2.309 94 Q HA 0.513 4.852 4.340 -0.002 0.000 0.270 94 Q C -0.982 175.145 176.000 0.213 0.000 1.023 94 Q CA -0.454 55.547 55.803 0.330 0.000 0.758 94 Q CB 1.700 30.688 28.738 0.417 0.000 1.247 94 Q HN 0.805 nan 8.270 nan 0.000 0.455 95 E N 2.813 123.116 120.200 0.171 0.000 2.227 95 E HA 0.586 4.934 4.350 -0.002 0.000 0.268 95 E C -1.009 175.665 176.600 0.123 0.000 0.907 95 E CA -0.811 55.665 56.400 0.126 0.000 0.786 95 E CB 1.971 31.730 29.700 0.098 0.000 1.191 95 E HN 0.451 nan 8.360 nan 0.000 0.411 96 R N 0.697 121.254 120.500 0.094 0.000 2.799 96 R HA 0.552 4.891 4.340 -0.002 0.000 0.270 96 R C -1.119 175.181 176.300 -0.000 0.000 1.010 96 R CA -0.872 55.270 56.100 0.070 0.000 0.916 96 R CB 2.392 32.734 30.300 0.071 0.000 1.228 96 R HN 0.393 nan 8.270 nan 0.000 0.469 97 T N 1.926 116.449 114.554 -0.051 0.000 2.824 97 T HA 0.528 4.877 4.350 -0.002 0.000 0.282 97 T C -0.274 174.212 174.700 -0.356 0.000 0.993 97 T CA -0.505 61.445 62.100 -0.250 0.000 0.967 97 T CB 1.082 69.728 68.868 -0.369 0.000 0.960 97 T HN 0.297 nan 8.240 nan 0.000 0.441 98 I N 3.453 123.732 120.570 -0.485 0.000 2.382 98 I HA 0.415 4.584 4.170 -0.002 0.000 0.286 98 I C -1.061 174.645 176.117 -0.686 0.000 1.002 98 I CA -0.737 60.173 61.300 -0.650 0.000 1.135 98 I CB 1.168 38.741 38.000 -0.712 0.000 1.288 98 I HN 0.541 nan 8.210 nan 0.000 0.448 99 F N 5.998 125.709 119.950 -0.399 0.000 2.385 99 F HA 0.420 4.945 4.527 -0.002 0.000 0.360 99 F C -0.161 175.404 175.800 -0.392 0.000 1.122 99 F CA -0.472 57.366 58.000 -0.269 0.000 1.090 99 F CB 0.810 39.742 39.000 -0.113 0.000 1.150 99 F HN 0.219 nan 8.300 nan 0.000 0.472 100 F N 3.508 123.459 119.950 0.001 0.000 2.404 100 F HA 0.237 4.762 4.527 -0.003 0.000 0.358 100 F C 0.730 176.534 175.800 0.007 0.000 1.120 100 F CA -0.818 57.183 58.000 0.003 0.000 1.144 100 F CB 0.705 39.705 39.000 0.000 0.000 1.133 100 F HN 0.337 nan 8.300 nan 0.000 0.495 101 K N 4.169 124.652 120.400 0.138 0.000 2.511 101 K HA -0.094 4.224 4.320 -0.002 0.000 0.280 101 K C 0.131 176.776 176.600 0.076 0.000 1.008 101 K CA 0.495 56.828 56.287 0.078 0.000 1.050 101 K CB 0.241 32.770 32.500 0.048 0.000 0.889 101 K HN 0.767 nan 8.250 nan 0.000 0.484 102 D N 1.567 121.988 120.400 0.036 0.000 3.012 102 D HA -0.213 4.425 4.640 -0.002 0.000 0.222 102 D C -0.234 176.074 176.300 0.014 0.000 1.167 102 D CA 1.340 55.352 54.000 0.020 0.000 0.854 102 D CB -0.548 40.266 40.800 0.023 0.000 1.107 102 D HN 0.717 nan 8.370 nan 0.000 0.421 103 D N -1.956 118.443 120.400 -0.002 0.000 3.309 103 D HA 0.510 5.148 4.640 -0.002 0.000 0.335 103 D C 0.573 176.707 176.300 -0.277 0.000 1.393 103 D CA 0.304 54.256 54.000 -0.080 0.000 0.963 103 D CB 0.468 41.281 40.800 0.021 0.000 1.431 103 D HN 0.004 nan 8.370 nan 0.000 0.583 104 G N -0.840 107.443 108.800 -0.862 0.000 2.508 104 G HA2 0.516 4.474 3.960 -0.002 0.000 0.278 104 G HA3 0.516 4.474 3.960 -0.002 0.000 0.278 104 G C -0.533 173.837 174.900 -0.883 0.000 1.389 104 G CA -0.209 44.020 45.100 -1.452 0.000 1.050 104 G HN 0.692 nan 8.290 nan 0.000 0.522 105 N N -3.079 115.280 118.700 -0.568 0.000 2.329 105 N HA 0.467 5.206 4.740 -0.002 0.000 0.282 105 N C -1.918 173.785 175.510 0.321 0.000 1.198 105 N CA -0.828 52.177 53.050 -0.074 0.000 0.790 105 N CB 1.652 39.955 38.487 -0.307 0.000 1.579 105 N HN 0.319 nan 8.380 nan 0.000 0.475 106 Y N 0.069 120.482 120.300 0.187 0.000 2.387 106 Y HA 0.531 5.079 4.550 -0.002 0.000 0.336 106 Y C -0.084 175.782 175.900 -0.056 0.000 1.067 106 Y CA -1.044 57.145 58.100 0.149 0.000 1.114 106 Y CB 1.763 40.332 38.460 0.182 0.000 1.208 106 Y HN 0.394 nan 8.280 nan 0.000 0.458 107 K N 2.152 122.622 120.400 0.115 0.000 2.376 107 K HA 0.568 4.887 4.320 -0.002 0.000 0.257 107 K C -0.695 175.919 176.600 0.023 0.000 0.939 107 K CA -0.621 55.676 56.287 0.018 0.000 0.809 107 K CB 2.163 34.661 32.500 -0.003 0.000 1.121 107 K HN 0.780 nan 8.250 nan 0.000 0.425 108 T N -0.243 114.327 114.554 0.026 0.000 2.907 108 T HA 0.557 4.906 4.350 -0.002 0.000 0.292 108 T C -0.576 174.150 174.700 0.044 0.000 1.043 108 T CA -1.031 61.082 62.100 0.022 0.000 1.003 108 T CB 2.287 71.178 68.868 0.038 0.000 1.084 108 T HN 0.559 nan 8.240 nan 0.000 0.483 109 R N 0.647 121.172 120.500 0.042 0.000 2.514 109 R HA 0.711 5.050 4.340 -0.002 0.000 0.296 109 R C -1.520 174.821 176.300 0.070 0.000 1.012 109 R CA -0.567 55.569 56.100 0.061 0.000 0.897 109 R CB 1.537 31.864 30.300 0.045 0.000 1.184 109 R HN 1.046 nan 8.270 nan 0.000 0.440 110 A N 3.413 126.293 122.820 0.101 0.000 2.469 110 A HA 0.579 4.897 4.320 -0.002 0.000 0.299 110 A C -1.311 176.329 177.584 0.093 0.000 1.098 110 A CA -0.751 51.345 52.037 0.098 0.000 0.737 110 A CB 1.851 20.928 19.000 0.130 0.000 1.312 110 A HN 0.742 nan 8.150 nan 0.000 0.414 111 E N 0.316 120.546 120.200 0.052 0.000 2.210 111 E HA 0.533 4.881 4.350 -0.002 0.000 0.266 111 E C -1.529 175.033 176.600 -0.063 0.000 0.883 111 E CA -0.693 55.713 56.400 0.010 0.000 0.761 111 E CB 2.361 32.071 29.700 0.016 0.000 1.156 111 E HN 0.327 nan 8.360 nan 0.000 0.412 112 V N 4.554 124.336 119.914 -0.220 0.000 2.407 112 V HA 0.439 4.557 4.120 -0.002 0.000 0.291 112 V C -0.188 175.704 176.094 -0.337 0.000 1.018 112 V CA -0.505 61.593 62.300 -0.336 0.000 0.842 112 V CB 1.074 32.503 31.823 -0.657 0.000 0.996 112 V HN 0.668 nan 8.190 nan 0.000 0.426 113 K N 3.500 123.780 120.400 -0.199 0.000 2.615 113 K HA 0.546 4.865 4.320 -0.002 0.000 0.291 113 K C -1.683 174.847 176.600 -0.117 0.000 1.017 113 K CA -0.878 55.343 56.287 -0.110 0.000 0.882 113 K CB 1.560 34.047 32.500 -0.022 0.000 1.522 113 K HN 0.217 nan 8.250 nan 0.000 0.412 114 F N 1.342 121.282 119.950 -0.016 0.000 2.399 114 F HA 0.244 4.770 4.527 -0.003 0.000 0.342 114 F C 0.414 176.206 175.800 -0.013 0.000 1.106 114 F CA 0.104 58.093 58.000 -0.018 0.000 1.196 114 F CB 1.107 40.078 39.000 -0.048 0.000 1.163 114 F HN 0.313 nan 8.300 nan 0.000 0.547 115 E N 2.850 123.158 120.200 0.179 0.000 2.346 115 E HA 0.384 4.732 4.350 -0.002 0.000 0.239 115 E C 0.618 177.292 176.600 0.125 0.000 0.943 115 E CA -0.014 56.451 56.400 0.109 0.000 0.751 115 E CB 1.039 30.774 29.700 0.059 0.000 1.241 115 E HN 0.822 nan 8.360 nan 0.000 0.423 116 G N 4.218 113.080 108.800 0.103 0.000 2.527 116 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.268 116 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.268 116 G C 0.471 175.435 174.900 0.108 0.000 1.175 116 G CA 0.216 45.355 45.100 0.065 0.000 0.962 116 G HN 0.475 nan 8.290 nan 0.000 0.560 117 D N 1.188 121.643 120.400 0.092 0.000 2.355 117 D HA 0.212 4.851 4.640 -0.002 0.000 0.218 117 D C 1.219 177.682 176.300 0.272 0.000 1.004 117 D CA 1.244 55.319 54.000 0.126 0.000 0.880 117 D CB -0.013 40.821 40.800 0.057 0.000 0.911 117 D HN 0.368 nan 8.370 nan 0.000 0.528 118 T N 1.694 116.381 114.554 0.222 0.000 2.806 118 T HA 0.212 4.560 4.350 -0.002 0.000 0.290 118 T C 0.001 174.713 174.700 0.020 0.000 0.966 118 T CA -0.626 61.550 62.100 0.127 0.000 1.060 118 T CB 1.699 70.600 68.868 0.056 0.000 0.927 118 T HN -0.090 nan 8.240 nan 0.000 0.485 119 L N 5.743 126.879 121.223 -0.146 0.000 2.265 119 L HA 0.514 4.853 4.340 -0.002 0.000 0.288 119 L C -0.858 175.937 176.870 -0.124 0.000 1.058 119 L CA -0.240 54.348 54.840 -0.421 0.000 0.809 119 L CB 0.470 42.343 42.059 -0.310 0.000 1.179 119 L HN 0.376 nan 8.230 nan 0.000 0.429 120 V N 5.386 125.224 119.914 -0.127 0.000 2.513 120 V HA 0.411 4.530 4.120 -0.002 0.000 0.299 120 V C -0.085 175.992 176.094 -0.028 0.000 1.035 120 V CA -0.838 61.437 62.300 -0.041 0.000 0.889 120 V CB 1.888 33.697 31.823 -0.023 0.000 0.988 120 V HN 0.811 nan 8.190 nan 0.000 0.440 121 N N 3.783 122.503 118.700 0.033 0.000 2.524 121 N HA 0.410 5.149 4.740 -0.002 0.000 0.261 121 N C -0.737 174.824 175.510 0.085 0.000 0.998 121 N CA -0.528 52.560 53.050 0.063 0.000 0.915 121 N CB 1.080 39.649 38.487 0.136 0.000 1.187 121 N HN 0.594 nan 8.380 nan 0.000 0.507 122 R N 3.034 123.570 120.500 0.061 0.000 2.338 122 R HA 0.597 4.936 4.340 -0.002 0.000 0.317 122 R C -0.551 175.792 176.300 0.072 0.000 0.968 122 R CA -0.467 55.673 56.100 0.065 0.000 0.849 122 R CB 1.089 31.413 30.300 0.039 0.000 1.128 122 R HN 0.526 nan 8.270 nan 0.000 0.448 123 I N 1.012 121.631 120.570 0.081 0.000 2.689 123 I HA 0.327 4.496 4.170 -0.002 0.000 0.299 123 I C -0.242 175.884 176.117 0.015 0.000 1.059 123 I CA -0.686 60.652 61.300 0.064 0.000 1.055 123 I CB 2.297 40.354 38.000 0.095 0.000 1.243 123 I HN 0.330 nan 8.210 nan 0.000 0.425 124 E N 5.208 125.403 120.200 -0.007 0.000 2.176 124 E HA 0.546 4.894 4.350 -0.002 0.000 0.267 124 E C -1.471 175.086 176.600 -0.072 0.000 0.893 124 E CA -0.745 55.624 56.400 -0.051 0.000 0.761 124 E CB 3.028 32.707 29.700 -0.035 0.000 1.133 124 E HN 0.435 nan 8.360 nan 0.000 0.409 125 L N 3.125 124.261 121.223 -0.145 0.000 2.362 125 L HA 0.508 4.847 4.340 -0.002 0.000 0.275 125 L C -1.168 175.603 176.870 -0.165 0.000 0.998 125 L CA -0.721 54.016 54.840 -0.173 0.000 0.820 125 L CB 1.285 43.172 42.059 -0.287 0.000 1.270 125 L HN 0.195 nan 8.230 nan 0.000 0.415 126 K N 3.319 123.671 120.400 -0.079 0.000 2.413 126 K HA 0.710 5.028 4.320 -0.002 0.000 0.257 126 K C -0.728 175.929 176.600 0.094 0.000 0.946 126 K CA -0.340 55.938 56.287 -0.015 0.000 0.823 126 K CB 1.956 34.461 32.500 0.007 0.000 1.109 126 K HN 0.642 nan 8.250 nan 0.000 0.427 127 G N 5.049 113.950 108.800 0.169 0.000 2.417 127 G HA2 0.656 4.615 3.960 -0.002 0.000 0.320 127 G HA3 0.656 4.615 3.960 -0.002 0.000 0.320 127 G C -0.716 174.447 174.900 0.439 0.000 1.204 127 G CA -0.735 44.655 45.100 0.482 0.000 0.923 127 G HN 0.723 nan 8.290 nan 0.000 0.466 128 I N -0.922 119.892 120.570 0.407 0.000 2.969 128 I HA 0.653 4.822 4.170 -0.002 0.000 0.307 128 I C -0.602 175.540 176.117 0.041 0.000 1.149 128 I CA -0.977 60.457 61.300 0.223 0.000 1.008 128 I CB 2.696 40.759 38.000 0.106 0.000 1.232 128 I HN 0.444 nan 8.210 nan 0.000 0.435 129 D N 1.350 121.767 120.400 0.029 0.000 3.041 129 D HA -0.194 4.445 4.640 -0.002 0.000 0.220 129 D C -0.547 175.630 176.300 -0.205 0.000 1.157 129 D CA 1.116 55.066 54.000 -0.084 0.000 0.876 129 D CB -1.403 39.315 40.800 -0.137 0.000 1.107 129 D HN 0.466 nan 8.370 nan 0.000 0.422 130 F N 0.785 120.752 119.950 0.027 0.000 2.410 130 F HA 0.237 4.763 4.527 -0.002 0.000 0.334 130 F C 1.645 177.440 175.800 -0.008 0.000 1.134 130 F CA 0.040 58.033 58.000 -0.012 0.000 1.227 130 F CB 0.679 39.653 39.000 -0.043 0.000 1.194 130 F HN -0.408 nan 8.300 nan 0.000 0.571 131 K N 2.568 123.052 120.400 0.140 0.000 2.258 131 K HA 0.081 4.400 4.320 -0.002 0.000 0.284 131 K C 0.968 177.617 176.600 0.082 0.000 1.051 131 K CA -0.378 55.957 56.287 0.080 0.000 0.923 131 K CB 0.965 33.491 32.500 0.043 0.000 1.046 131 K HN 0.612 nan 8.250 nan 0.000 0.474 132 E N 1.503 121.746 120.200 0.071 0.000 2.136 132 E HA -0.266 4.083 4.350 -0.002 0.000 0.202 132 E C 0.732 177.347 176.600 0.025 0.000 1.019 132 E CA 2.116 58.551 56.400 0.058 0.000 0.819 132 E CB -0.212 29.540 29.700 0.086 0.000 0.739 132 E HN 0.845 nan 8.360 nan 0.000 0.458 133 D N 1.455 121.868 120.400 0.023 0.000 2.788 133 D HA 0.405 5.044 4.640 -0.002 0.000 0.289 133 D C 0.460 176.765 176.300 0.008 0.000 1.340 133 D CA 0.267 54.274 54.000 0.012 0.000 0.831 133 D CB 0.146 nan 40.800 nan 0.000 1.103 133 D HN 0.217 nan 8.370 nan 0.000 0.476 134 G N -0.370 108.434 108.800 0.006 0.000 2.543 134 G HA2 0.290 4.249 3.960 -0.002 0.000 0.290 134 G HA3 0.290 4.249 3.960 -0.002 0.000 0.290 134 G C 0.881 175.766 174.900 -0.025 0.000 1.310 134 G CA -0.210 44.895 45.100 0.008 0.000 1.025 134 G HN 0.183 nan 8.290 nan 0.000 0.502 135 N N -0.825 117.861 118.700 -0.023 0.000 2.364 135 N HA -0.082 4.657 4.740 -0.002 0.000 0.183 135 N C 1.947 177.369 175.510 -0.146 0.000 1.022 135 N CA 0.680 53.701 53.050 -0.049 0.000 0.883 135 N CB -0.020 38.461 38.487 -0.011 0.000 0.965 135 N HN 0.394 nan 8.380 nan 0.000 0.438 136 I N 0.306 120.750 120.570 -0.210 0.000 2.405 136 I HA -0.053 4.116 4.170 -0.002 0.000 0.236 136 I C 2.115 177.912 176.117 -0.533 0.000 1.071 136 I CA 0.467 61.510 61.300 -0.429 0.000 1.398 136 I CB -0.337 37.287 38.000 -0.626 0.000 1.162 136 I HN -0.064 nan 8.210 nan 0.000 0.432 137 L N 0.384 121.375 121.223 -0.387 0.000 2.201 137 L HA -0.080 4.258 4.340 -0.002 0.000 0.212 137 L C 2.258 178.973 176.870 -0.258 0.000 1.105 137 L CA 1.265 55.873 54.840 -0.385 0.000 0.775 137 L CB -0.922 41.011 42.059 -0.210 0.000 0.913 137 L HN 0.419 nan 8.230 nan 0.000 0.440 138 G N -2.686 106.022 108.800 -0.154 0.000 2.920 138 G HA2 -0.103 3.855 3.960 -0.002 0.000 0.208 138 G HA3 -0.103 3.855 3.960 -0.002 0.000 0.208 138 G C 0.333 175.268 174.900 0.059 0.000 1.159 138 G CA -0.223 44.864 45.100 -0.022 0.000 0.784 138 G HN 0.573 nan 8.290 nan 0.000 0.535 139 H N -0.406 118.593 119.070 -0.119 0.000 2.672 139 H HA -0.111 4.444 4.556 -0.002 0.000 0.325 139 H C 0.502 175.799 175.328 -0.051 0.000 1.158 139 H CA 1.237 57.226 56.048 -0.098 0.000 1.134 139 H CB -1.184 28.521 29.762 -0.095 0.000 1.553 139 H HN 0.487 nan 8.280 nan 0.000 0.419 140 K N 0.769 121.180 120.400 0.019 0.000 2.440 140 K HA 0.304 4.623 4.320 -0.002 0.000 0.206 140 K C 0.658 177.281 176.600 0.039 0.000 1.025 140 K CA -0.038 56.269 56.287 0.033 0.000 1.135 140 K CB 1.133 33.645 32.500 0.019 0.000 0.856 140 K HN 0.169 nan 8.250 nan 0.000 0.502 141 L N 1.819 123.065 121.223 0.037 0.000 2.307 141 L HA 0.257 4.595 4.340 -0.002 0.000 0.282 141 L C 0.353 177.287 176.870 0.107 0.000 1.051 141 L CA -0.687 54.186 54.840 0.055 0.000 0.804 141 L CB 1.246 43.304 42.059 -0.001 0.000 1.197 141 L HN 0.110 nan 8.230 nan 0.000 0.431 142 E N 1.135 121.405 120.200 0.116 0.000 2.398 142 E HA -0.060 4.288 4.350 -0.002 0.000 0.263 142 E C -1.049 175.676 176.600 0.210 0.000 1.046 142 E CA -0.017 56.471 56.400 0.146 0.000 0.908 142 E CB 0.697 30.466 29.700 0.115 0.000 0.963 142 E HN 0.335 nan 8.360 nan 0.000 0.431 143 Y N 4.780 125.139 120.300 0.099 0.000 2.724 143 Y HA 0.114 4.663 4.550 -0.003 0.000 0.332 143 Y C -0.798 175.178 175.900 0.127 0.000 1.276 143 Y CA -0.325 57.847 58.100 0.120 0.000 1.597 143 Y CB -0.718 37.795 38.460 0.089 0.000 1.584 143 Y HN 0.519 nan 8.280 nan 0.000 0.478 144 N N 1.357 120.067 118.700 0.017 0.000 3.308 144 N HA 0.387 5.125 4.740 -0.002 0.000 0.276 144 N C -2.390 173.214 175.510 0.157 0.000 1.533 144 N CA -1.026 52.046 53.050 0.036 0.000 0.878 144 N CB 1.280 39.812 38.487 0.075 0.000 1.566 144 N HN 0.153 nan 8.380 nan 0.000 0.546 145 Y N -0.648 119.655 120.300 0.005 0.000 2.424 145 Y HA 0.433 4.981 4.550 -0.002 0.000 0.323 145 Y C -1.486 174.427 175.900 0.021 0.000 1.174 145 Y CA -0.737 57.384 58.100 0.035 0.000 1.060 145 Y CB 1.556 40.027 38.460 0.018 0.000 1.314 145 Y HN 0.594 nan 8.280 nan 0.000 0.439 146 N N 1.965 120.543 118.700 -0.204 0.000 2.463 146 N HA 0.362 5.101 4.740 -0.002 0.000 0.270 146 N C -0.616 174.904 175.510 0.017 0.000 1.205 146 N CA -0.349 52.657 53.050 -0.074 0.000 0.974 146 N CB 1.400 39.804 38.487 -0.137 0.000 1.197 146 N HN 0.506 nan 8.380 nan 0.000 0.504 147 S N 0.818 116.535 115.700 0.029 0.000 2.603 147 S HA 0.386 4.855 4.470 -0.002 0.000 0.268 147 S C 0.463 175.051 174.600 -0.020 0.000 1.317 147 S CA -0.673 57.549 58.200 0.037 0.000 1.012 147 S CB 0.387 63.600 63.200 0.022 0.000 0.926 147 S HN 0.799 nan 8.310 nan 0.000 0.539 148 N N 0.539 119.212 118.700 -0.044 0.000 3.179 148 N HA 0.216 4.955 4.740 -0.002 0.000 0.250 148 N C -2.292 173.116 175.510 -0.171 0.000 1.507 148 N CA -0.756 52.237 53.050 -0.096 0.000 0.883 148 N CB 0.619 39.054 38.487 -0.086 0.000 1.435 148 N HN 0.401 nan 8.380 nan 0.000 0.532 149 N N -0.594 117.952 118.700 -0.256 0.000 2.362 149 N HA 0.438 5.177 4.740 -0.002 0.000 0.298 149 N C -1.130 173.994 175.510 -0.644 0.000 1.048 149 N CA -0.344 52.419 53.050 -0.478 0.000 0.858 149 N CB 2.204 40.217 38.487 -0.790 0.000 1.218 149 N HN 0.373 nan 8.380 nan 0.000 0.488 150 V N 3.381 122.905 119.914 -0.650 0.000 2.347 150 V HA 0.301 4.420 4.120 -0.002 0.000 0.280 150 V C -0.747 175.063 176.094 -0.474 0.000 1.021 150 V CA -0.599 61.323 62.300 -0.630 0.000 0.847 150 V CB -0.188 31.232 31.823 -0.672 0.000 0.990 150 V HN 0.490 nan 8.190 nan 0.000 0.444 151 Y N 5.256 125.572 120.300 0.027 0.000 2.327 151 Y HA 0.576 5.124 4.550 -0.002 0.000 0.336 151 Y C 0.353 176.247 175.900 -0.010 0.000 1.035 151 Y CA -0.345 57.770 58.100 0.025 0.000 1.165 151 Y CB 1.109 39.588 38.460 0.033 0.000 1.181 151 Y HN 0.447 nan 8.280 nan 0.000 0.494 152 I N 5.029 125.599 120.570 0.000 0.000 2.441 152 I HA 0.483 4.651 4.170 -0.002 0.000 0.295 152 I C -0.478 175.617 176.117 -0.037 0.000 0.994 152 I CA -0.620 60.630 61.300 -0.084 0.000 1.144 152 I CB 1.435 39.259 38.000 -0.293 0.000 1.314 152 I HN 0.511 nan 8.210 nan 0.000 0.445 153 M N 4.322 123.921 119.600 -0.002 0.000 2.501 153 M HA 0.587 5.066 4.480 -0.002 0.000 0.293 153 M C -0.497 175.794 176.300 -0.015 0.000 1.192 153 M CA -0.762 54.550 55.300 0.021 0.000 0.886 153 M CB 2.271 34.890 32.600 0.033 0.000 1.710 153 M HN 0.591 nan 8.290 nan 0.000 0.457 154 A N 1.057 123.881 122.820 0.008 0.000 2.425 154 A HA 0.277 4.595 4.320 -0.002 0.000 0.249 154 A C -0.498 177.064 177.584 -0.036 0.000 1.084 154 A CA 0.058 52.080 52.037 -0.026 0.000 0.781 154 A CB 0.063 19.076 19.000 0.021 0.000 1.019 154 A HN 0.788 nan 8.150 nan 0.000 0.490 155 D N 2.209 122.567 120.400 -0.070 0.000 2.432 155 D HA 0.413 5.051 4.640 -0.002 0.000 0.265 155 D C 1.253 177.535 176.300 -0.030 0.000 1.160 155 D CA 0.251 54.224 54.000 -0.045 0.000 0.911 155 D CB 0.788 41.553 40.800 -0.059 0.000 1.052 155 D HN 0.582 nan 8.370 nan 0.000 0.508 156 K N 1.848 122.243 120.400 -0.008 0.000 2.103 156 K HA -0.233 4.086 4.320 -0.002 0.000 0.207 156 K C 2.085 178.690 176.600 0.008 0.000 1.048 156 K CA 2.388 58.678 56.287 0.004 0.000 0.930 156 K CB -1.389 31.119 32.500 0.012 0.000 0.716 156 K HN 0.532 nan 8.250 nan 0.000 0.444 157 Q N -0.300 119.503 119.800 0.006 0.000 2.077 157 Q HA -0.131 4.208 4.340 -0.002 0.000 0.206 157 Q C 2.512 178.520 176.000 0.013 0.000 0.989 157 Q CA 3.080 58.889 55.803 0.010 0.000 0.853 157 Q CB -1.284 nan 28.738 nan 0.000 0.907 157 Q HN 0.903 nan 8.270 nan 0.000 0.418 158 K N 0.590 120.995 120.400 0.008 0.000 2.444 158 K HA 0.259 4.577 4.320 -0.002 0.000 0.193 158 K C 0.891 177.507 176.600 0.026 0.000 1.024 158 K CA 0.717 57.014 56.287 0.016 0.000 1.077 158 K CB -0.547 nan 32.500 nan 0.000 0.833 158 K HN 0.897 nan 8.250 nan 0.000 0.517 159 N N -1.498 117.216 118.700 0.024 0.000 2.735 159 N HA -0.141 4.598 4.740 -0.002 0.000 0.248 159 N C 0.229 175.781 175.510 0.071 0.000 1.083 159 N CA 1.291 54.372 53.050 0.051 0.000 0.703 159 N CB -1.511 37.014 38.487 0.065 0.000 1.005 159 N HN 0.795 nan 8.380 nan 0.000 0.550 160 G N -1.053 107.725 108.800 -0.036 0.000 3.085 160 G HA2 0.747 4.705 3.960 -0.002 0.000 0.264 160 G HA3 0.747 4.705 3.960 -0.002 0.000 0.264 160 G C -0.523 174.127 174.900 -0.417 0.000 1.206 160 G CA -0.341 44.619 45.100 -0.233 0.000 0.809 160 G HN 0.651 nan 8.290 nan 0.000 0.592 161 I N -3.026 117.186 120.570 -0.597 0.000 3.145 161 I HA 0.837 5.005 4.170 -0.002 0.000 0.313 161 I C -1.220 174.758 176.117 -0.232 0.000 1.122 161 I CA -1.236 59.805 61.300 -0.432 0.000 0.987 161 I CB 2.599 40.217 38.000 -0.637 0.000 1.236 161 I HN 0.262 nan 8.210 nan 0.000 0.453 162 K N 2.048 122.383 120.400 -0.110 0.000 2.378 162 K HA 0.808 5.127 4.320 -0.002 0.000 0.252 162 K C -1.603 175.017 176.600 0.033 0.000 0.931 162 K CA -0.752 55.530 56.287 -0.009 0.000 0.794 162 K CB 2.857 35.372 32.500 0.024 0.000 1.181 162 K HN 0.477 nan 8.250 nan 0.000 0.425 163 V N 2.195 122.170 119.914 0.101 0.000 2.841 163 V HA 0.470 4.588 4.120 -0.002 0.000 0.310 163 V C -1.208 175.009 176.094 0.205 0.000 1.090 163 V CA -1.010 61.395 62.300 0.175 0.000 0.930 163 V CB 2.248 34.212 31.823 0.235 0.000 1.014 163 V HN 0.858 nan 8.190 nan 0.000 0.425 164 N N 2.788 121.644 118.700 0.261 0.000 2.396 164 N HA 0.898 5.637 4.740 -0.002 0.000 0.275 164 N C -1.241 174.482 175.510 0.354 0.000 1.218 164 N CA -0.653 52.454 53.050 0.096 0.000 0.812 164 N CB 2.638 41.078 38.487 -0.078 0.000 1.592 164 N HN 0.717 nan 8.380 nan 0.000 0.480 165 F N -2.236 117.665 119.950 -0.083 0.000 2.878 165 F HA 0.549 5.074 4.527 -0.003 0.000 0.322 165 F C -1.940 173.803 175.800 -0.094 0.000 1.154 165 F CA -1.160 56.814 58.000 -0.044 0.000 0.896 165 F CB 1.181 40.131 39.000 -0.083 0.000 1.313 165 F HN 0.101 nan 8.300 nan 0.000 0.451 166 K N 1.739 122.222 120.400 0.138 0.000 2.324 166 K HA 0.709 5.028 4.320 -0.002 0.000 0.253 166 K C -1.579 175.044 176.600 0.039 0.000 0.932 166 K CA -0.882 55.410 56.287 0.008 0.000 0.799 166 K CB 2.320 34.816 32.500 -0.007 0.000 1.154 166 K HN 0.479 nan 8.250 nan 0.000 0.425 167 I N 2.683 123.225 120.570 -0.048 0.000 2.474 167 I HA 0.365 4.533 4.170 -0.002 0.000 0.294 167 I C -0.364 175.594 176.117 -0.264 0.000 1.005 167 I CA -0.857 60.339 61.300 -0.174 0.000 1.113 167 I CB 1.793 39.649 38.000 -0.240 0.000 1.289 167 I HN 0.499 nan 8.210 nan 0.000 0.436 168 R N 4.686 125.006 120.500 -0.301 0.000 2.288 168 R HA 0.374 4.713 4.340 -0.002 0.000 0.326 168 R C -0.625 175.492 176.300 -0.306 0.000 0.959 168 R CA -0.552 55.413 56.100 -0.226 0.000 0.834 168 R CB 0.819 31.045 30.300 -0.123 0.000 1.157 168 R HN 0.426 nan 8.270 nan 0.000 0.470 169 H N 1.822 120.869 119.070 -0.039 0.000 2.580 169 H HA 0.195 4.749 4.556 -0.002 0.000 0.322 169 H C -0.151 175.171 175.328 -0.011 0.000 1.082 169 H CA -0.436 55.589 56.048 -0.038 0.000 1.383 169 H CB 1.022 30.818 29.762 0.057 0.000 1.450 169 H HN 0.377 nan 8.280 nan 0.000 0.505 170 N N 3.286 122.047 118.700 0.103 0.000 2.470 170 N HA 0.133 4.872 4.740 -0.002 0.000 0.268 170 N C 0.370 175.931 175.510 0.086 0.000 1.136 170 N CA -0.117 52.976 53.050 0.071 0.000 0.961 170 N CB 1.070 39.588 38.487 0.053 0.000 1.067 170 N HN 0.441 nan 8.380 nan 0.000 0.468 171 I N 1.223 121.835 120.570 0.069 0.000 2.612 171 I HA 0.060 4.228 4.170 -0.002 0.000 0.295 171 I C 1.638 177.786 176.117 0.052 0.000 1.011 171 I CA -0.372 60.964 61.300 0.060 0.000 1.326 171 I CB 1.003 39.034 38.000 0.051 0.000 1.427 171 I HN 0.455 nan 8.210 nan 0.000 0.537 172 E N 1.894 122.124 120.200 0.050 0.000 2.265 172 E HA -0.237 4.112 4.350 -0.002 0.000 0.196 172 E C 0.936 177.558 176.600 0.037 0.000 0.996 172 E CA 1.184 57.611 56.400 0.047 0.000 0.832 172 E CB -0.005 29.723 29.700 0.046 0.000 0.756 172 E HN 0.696 nan 8.360 nan 0.000 0.491 173 D N -1.327 119.093 120.400 0.033 0.000 2.349 173 D HA 0.007 4.646 4.640 -0.002 0.000 0.224 173 D C 1.262 177.577 176.300 0.025 0.000 1.029 173 D CA 0.805 54.821 54.000 0.027 0.000 0.879 173 D CB 0.336 41.150 40.800 0.023 0.000 0.906 173 D HN 0.193 nan 8.370 nan 0.000 0.528 174 G N -0.921 107.896 108.800 0.029 0.000 2.213 174 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.226 174 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.226 174 G C 0.452 175.366 174.900 0.023 0.000 0.992 174 G CA 0.263 45.378 45.100 0.025 0.000 0.632 174 G HN 0.592 nan 8.290 nan 0.000 0.511 175 S N -0.751 114.965 115.700 0.026 0.000 2.632 175 S HA 0.757 5.225 4.470 -0.002 0.000 0.267 175 S C 0.476 175.095 174.600 0.033 0.000 1.193 175 S CA 0.385 58.601 58.200 0.026 0.000 1.003 175 S CB 1.165 64.381 63.200 0.026 0.000 1.073 175 S HN 1.598 nan 8.310 nan 0.000 0.553 176 V N 1.123 121.057 119.914 0.033 0.000 2.656 176 V HA 0.703 4.822 4.120 -0.002 0.000 0.307 176 V C -1.004 175.127 176.094 0.063 0.000 1.051 176 V CA -0.967 61.358 62.300 0.040 0.000 0.893 176 V CB 1.381 33.213 31.823 0.015 0.000 0.999 176 V HN 0.754 nan 8.190 nan 0.000 0.426 177 Q N 3.331 123.194 119.800 0.105 0.000 2.372 177 Q HA 0.573 4.912 4.340 -0.002 0.000 0.259 177 Q C -1.036 175.058 176.000 0.156 0.000 0.993 177 Q CA -0.425 55.471 55.803 0.155 0.000 0.854 177 Q CB 1.344 30.213 28.738 0.219 0.000 1.231 177 Q HN 0.958 nan 8.270 nan 0.000 0.462 178 L N 3.313 124.594 121.223 0.097 0.000 2.380 178 L HA 0.698 5.037 4.340 -0.002 0.000 0.273 178 L C -0.970 175.915 176.870 0.025 0.000 1.138 178 L CA 0.301 55.160 54.840 0.031 0.000 0.832 178 L CB 0.981 43.047 42.059 0.010 0.000 1.124 178 L HN 0.722 nan 8.230 nan 0.000 0.454 179 A N 4.466 127.238 122.820 -0.081 0.000 2.409 179 A HA 0.411 4.729 4.320 -0.002 0.000 0.300 179 A C -0.893 176.593 177.584 -0.164 0.000 1.273 179 A CA -0.676 51.176 52.037 -0.308 0.000 0.774 179 A CB 0.116 18.956 19.000 -0.267 0.000 1.144 179 A HN 0.697 nan 8.150 nan 0.000 0.472 180 D N 1.790 122.086 120.400 -0.172 0.000 2.316 180 D HA 0.310 4.948 4.640 -0.002 0.000 0.245 180 D C -0.735 175.459 176.300 -0.177 0.000 1.171 180 D CA 0.489 54.436 54.000 -0.088 0.000 0.856 180 D CB 0.610 41.458 40.800 0.079 0.000 1.090 180 D HN 0.575 nan 8.370 nan 0.000 0.476 181 H N 2.030 120.753 119.070 -0.578 0.000 2.459 181 H HA 0.310 4.865 4.556 -0.003 0.000 0.332 181 H C -0.774 174.151 175.328 -0.671 0.000 1.094 181 H CA -0.218 55.440 56.048 -0.650 0.000 1.224 181 H CB 0.635 29.554 29.762 -1.406 0.000 1.449 181 H HN 0.303 nan 8.280 nan 0.000 0.484 182 Y N 1.501 121.751 120.300 -0.084 0.000 2.350 182 Y HA 0.324 4.873 4.550 -0.003 0.000 0.338 182 Y C 0.019 175.932 175.900 0.021 0.000 0.961 182 Y CA -0.662 57.442 58.100 0.006 0.000 1.100 182 Y CB 1.739 40.243 38.460 0.073 0.000 1.179 182 Y HN 0.539 nan 8.280 nan 0.000 0.454 183 Q N 2.791 122.697 119.800 0.176 0.000 2.397 183 Q HA 0.603 4.941 4.340 -0.002 0.000 0.275 183 Q C -1.785 174.297 176.000 0.136 0.000 1.090 183 Q CA -0.895 55.009 55.803 0.168 0.000 0.809 183 Q CB 2.376 31.252 28.738 0.230 0.000 1.362 183 Q HN 0.780 nan 8.270 nan 0.000 0.431 184 Q N 1.557 121.426 119.800 0.114 0.000 2.389 184 Q HA 0.510 4.848 4.340 -0.002 0.000 0.277 184 Q C -1.694 174.342 176.000 0.059 0.000 1.082 184 Q CA -0.747 55.090 55.803 0.056 0.000 0.810 184 Q CB 2.354 31.123 28.738 0.052 0.000 1.374 184 Q HN 0.577 nan 8.270 nan 0.000 0.422 185 N N 0.172 118.844 118.700 -0.047 0.000 2.238 185 N HA 0.668 5.407 4.740 -0.002 0.000 0.302 185 N C -1.696 173.785 175.510 -0.047 0.000 1.072 185 N CA -0.572 52.469 53.050 -0.016 0.000 0.792 185 N CB 2.237 40.624 38.487 -0.166 0.000 1.425 185 N HN 0.561 nan 8.380 nan 0.000 0.478 186 T N -1.855 112.811 114.554 0.186 0.000 2.933 186 T HA 0.586 4.934 4.350 -0.002 0.000 0.305 186 T C -3.153 171.764 174.700 0.362 0.000 1.092 186 T CA -1.944 60.293 62.100 0.229 0.000 1.008 186 T CB 2.246 71.197 68.868 0.138 0.000 1.102 186 T HN 0.124 nan 8.240 nan 0.000 0.469 187 P HA 0.342 nan 4.420 nan 0.000 0.272 187 P C 0.548 177.955 177.300 0.178 0.000 1.223 187 P CA -0.519 62.733 63.100 0.253 0.000 0.784 187 P CB 1.135 32.923 31.700 0.147 0.000 0.923 188 I N 0.634 121.292 120.570 0.147 0.000 2.400 188 I HA -0.015 4.153 4.170 -0.002 0.000 0.248 188 I C 1.873 178.034 176.117 0.074 0.000 1.109 188 I CA 1.012 62.373 61.300 0.102 0.000 1.425 188 I CB -0.657 37.391 38.000 0.081 0.000 1.094 188 I HN 0.455 nan 8.210 nan 0.000 0.425 189 G N -0.263 108.575 108.800 0.063 0.000 2.466 189 G HA2 -0.140 3.818 3.960 -0.002 0.000 0.279 189 G HA3 -0.140 3.818 3.960 -0.002 0.000 0.279 189 G C 0.109 175.035 174.900 0.044 0.000 1.410 189 G CA 0.216 45.343 45.100 0.045 0.000 1.065 189 G HN 0.181 nan 8.290 nan 0.000 0.547 190 D N -1.756 118.663 120.400 0.032 0.000 2.469 190 D HA 0.201 4.840 4.640 -0.002 0.000 0.213 190 D C 1.487 177.800 176.300 0.022 0.000 1.135 190 D CA 0.287 54.305 54.000 0.030 0.000 0.834 190 D CB 0.049 40.863 40.800 0.023 0.000 1.009 190 D HN 0.484 nan 8.370 nan 0.000 0.507 191 G N 1.447 110.258 108.800 0.017 0.000 2.664 191 G HA2 0.295 4.253 3.960 -0.002 0.000 0.242 191 G HA3 0.295 4.253 3.960 -0.002 0.000 0.242 191 G C -1.990 172.911 174.900 0.001 0.000 1.225 191 G CA -0.683 44.420 45.100 0.005 0.000 0.849 191 G HN 0.052 nan 8.290 nan 0.000 0.581 192 P HA 0.394 nan 4.420 nan 0.000 0.274 192 P C -0.201 177.077 177.300 -0.036 0.000 1.237 192 P CA -0.274 62.819 63.100 -0.013 0.000 0.793 192 P CB 1.424 33.114 31.700 -0.017 0.000 0.977 193 V N -1.551 118.343 119.914 -0.032 0.000 3.160 193 V HA 0.578 4.696 4.120 -0.002 0.000 0.310 193 V C -0.676 175.393 176.094 -0.042 0.000 1.181 193 V CA -1.256 60.994 62.300 -0.084 0.000 1.047 193 V CB 1.624 33.392 31.823 -0.092 0.000 1.068 193 V HN 0.263 nan 8.190 nan 0.000 0.441 194 L N 2.281 123.462 121.223 -0.069 0.000 2.275 194 L HA 0.507 4.846 4.340 -0.002 0.000 0.288 194 L C -0.519 176.390 176.870 0.065 0.000 1.046 194 L CA -0.512 54.305 54.840 -0.037 0.000 0.805 194 L CB 1.364 43.357 42.059 -0.110 0.000 1.193 194 L HN 0.418 nan 8.230 nan 0.000 0.426 195 L N 5.319 126.576 121.223 0.057 0.000 2.289 195 L HA 0.535 4.874 4.340 -0.002 0.000 0.285 195 L C -1.954 174.969 176.870 0.088 0.000 1.049 195 L CA -1.279 53.609 54.840 0.081 0.000 0.804 195 L CB 1.673 43.764 42.059 0.054 0.000 1.195 195 L HN 0.398 nan 8.230 nan 0.000 0.428 196 P HA 0.301 nan 4.420 nan 0.000 0.283 196 P C -0.887 176.606 177.300 0.322 0.000 1.271 196 P CA -0.669 62.622 63.100 0.319 0.000 0.841 196 P CB 1.593 33.525 31.700 0.386 0.000 1.122 197 D N -0.106 120.543 120.400 0.415 0.000 2.398 197 D HA 0.158 4.796 4.640 -0.002 0.000 0.247 197 D C 0.326 176.727 176.300 0.168 0.000 1.227 197 D CA -0.129 53.968 54.000 0.162 0.000 0.980 197 D CB 0.121 40.939 40.800 0.030 0.000 1.106 197 D HN 0.316 nan 8.370 nan 0.000 0.493 198 N N 0.945 119.721 118.700 0.128 0.000 2.458 198 N HA 0.079 4.817 4.740 -0.002 0.000 0.258 198 N C 0.006 175.640 175.510 0.207 0.000 1.219 198 N CA 0.229 53.370 53.050 0.151 0.000 0.902 198 N CB 0.432 38.982 38.487 0.104 0.000 1.076 198 N HN 0.462 nan 8.380 nan 0.000 0.455 199 H N -0.002 119.109 119.070 0.069 0.000 2.917 199 H HA 0.291 4.845 4.556 -0.003 0.000 0.269 199 H C -1.585 173.817 175.328 0.124 0.000 1.488 199 H CA -0.814 55.245 56.048 0.017 0.000 1.173 199 H CB 0.685 30.358 29.762 -0.149 0.000 1.868 199 H HN 0.577 nan 8.280 nan 0.000 0.600 200 Y N -0.409 119.855 120.300 -0.060 0.000 2.615 200 Y HA 0.695 5.243 4.550 -0.003 0.000 0.341 200 Y C -1.855 173.910 175.900 -0.226 0.000 1.089 200 Y CA -1.513 56.418 58.100 -0.282 0.000 1.049 200 Y CB 1.318 39.503 38.460 -0.458 0.000 1.296 200 Y HN 0.552 nan 8.280 nan 0.000 0.470 201 L N 2.498 123.647 121.223 -0.125 0.000 2.307 201 L HA 0.592 4.931 4.340 -0.002 0.000 0.284 201 L C -0.426 176.417 176.870 -0.045 0.000 1.023 201 L CA -0.907 53.842 54.840 -0.152 0.000 0.810 201 L CB 2.020 43.970 42.059 -0.181 0.000 1.231 201 L HN 0.718 nan 8.230 nan 0.000 0.423 202 S N 1.238 116.932 115.700 -0.010 0.000 2.429 202 S HA 0.537 5.005 4.470 -0.002 0.000 0.302 202 S C -0.198 174.388 174.600 -0.025 0.000 1.115 202 S CA -0.523 57.691 58.200 0.023 0.000 1.095 202 S CB 1.259 64.519 63.200 0.100 0.000 0.987 202 S HN 0.566 nan 8.310 nan 0.000 0.474 203 T N 3.774 118.300 114.554 -0.046 0.000 2.887 203 T HA 0.618 4.966 4.350 -0.002 0.000 0.288 203 T C -0.757 173.966 174.700 0.038 0.000 1.021 203 T CA -0.974 61.117 62.100 -0.016 0.000 1.000 203 T CB 1.498 70.324 68.868 -0.070 0.000 1.034 203 T HN 0.692 nan 8.240 nan 0.000 0.467 204 Q N 0.165 120.018 119.800 0.089 0.000 2.315 204 Q HA 0.763 5.101 4.340 -0.002 0.000 0.273 204 Q C -1.735 174.342 176.000 0.128 0.000 1.053 204 Q CA -0.975 54.903 55.803 0.124 0.000 0.817 204 Q CB 1.967 30.781 28.738 0.127 0.000 1.326 204 Q HN 0.484 nan 8.270 nan 0.000 0.423 205 S N 0.832 116.606 115.700 0.124 0.000 2.571 205 S HA 0.839 5.307 4.470 -0.002 0.000 0.284 205 S C -1.297 173.342 174.600 0.064 0.000 1.128 205 S CA -0.689 57.529 58.200 0.030 0.000 0.970 205 S CB 1.822 64.917 63.200 -0.174 0.000 1.039 205 S HN 0.799 nan 8.310 nan 0.000 0.485 206 A N 3.386 126.225 122.820 0.032 0.000 2.331 206 A HA 0.812 5.131 4.320 -0.002 0.000 0.320 206 A C -0.803 176.768 177.584 -0.021 0.000 1.138 206 A CA -0.668 51.391 52.037 0.036 0.000 0.790 206 A CB 0.519 19.559 19.000 0.066 0.000 1.206 206 A HN 0.795 nan 8.150 nan 0.000 0.470 207 L N 2.363 123.548 121.223 -0.062 0.000 2.325 207 L HA 0.736 5.075 4.340 -0.002 0.000 0.278 207 L C 0.442 177.320 176.870 0.014 0.000 1.023 207 L CA -0.412 54.334 54.840 -0.156 0.000 0.811 207 L CB 1.829 43.525 42.059 -0.604 0.000 1.249 207 L HN 0.921 nan 8.230 nan 0.000 0.431 208 S N 1.419 117.195 115.700 0.127 0.000 2.705 208 S HA 0.687 5.156 4.470 -0.002 0.000 0.280 208 S C -1.238 173.457 174.600 0.159 0.000 1.174 208 S CA -1.144 57.172 58.200 0.194 0.000 0.823 208 S CB 2.638 65.894 63.200 0.094 0.000 1.162 208 S HN 0.381 nan 8.310 nan 0.000 0.487 209 K N 0.860 121.310 120.400 0.085 0.000 2.328 209 K HA 0.488 4.807 4.320 -0.002 0.000 0.246 209 K C -1.627 175.092 176.600 0.199 0.000 0.955 209 K CA -0.518 55.808 56.287 0.066 0.000 0.817 209 K CB 1.743 34.210 32.500 -0.054 0.000 1.208 209 K HN 0.820 nan 8.250 nan 0.000 0.432 210 D N 2.898 123.555 120.400 0.428 0.000 2.359 210 D HA 0.190 4.828 4.640 -0.002 0.000 0.230 210 D C -1.729 174.593 176.300 0.036 0.000 1.118 210 D CA -2.237 51.815 54.000 0.086 0.000 0.844 210 D CB 1.396 42.130 40.800 -0.111 0.000 1.059 210 D HN 0.027 nan 8.370 nan 0.000 0.493 211 P HA -0.117 nan 4.420 nan 0.000 0.218 211 P C 0.682 177.969 177.300 -0.022 0.000 1.146 211 P CA 0.910 64.014 63.100 0.008 0.000 0.813 211 P CB 0.229 31.930 31.700 0.002 0.000 0.778 212 N N -0.592 118.076 118.700 -0.053 0.000 2.398 212 N HA -0.032 4.706 4.740 -0.002 0.000 0.188 212 N C 0.349 175.793 175.510 -0.109 0.000 1.122 212 N CA 0.227 53.236 53.050 -0.069 0.000 0.866 212 N CB 0.173 38.619 38.487 -0.069 0.000 0.970 212 N HN 0.211 nan 8.380 nan 0.000 0.462 213 E N 1.320 121.415 120.200 -0.176 0.000 2.174 213 E HA 0.125 4.474 4.350 -0.002 0.000 0.282 213 E C 0.379 176.899 176.600 -0.133 0.000 0.992 213 E CA -0.279 55.952 56.400 -0.283 0.000 0.803 213 E CB 0.721 29.970 29.700 -0.751 0.000 1.090 213 E HN -0.209 nan 8.360 nan 0.000 0.396 214 K N 3.329 123.685 120.400 -0.073 0.000 2.352 214 K HA 0.190 4.509 4.320 -0.002 0.000 0.194 214 K C 0.244 176.870 176.600 0.043 0.000 1.038 214 K CA 0.137 56.423 56.287 -0.002 0.000 1.023 214 K CB 0.217 32.714 32.500 -0.004 0.000 0.840 214 K HN 0.398 nan 8.250 nan 0.000 0.519 215 R N 1.604 122.125 120.500 0.034 0.000 2.615 215 R HA 0.058 4.397 4.340 -0.002 0.000 0.270 215 R C -0.022 176.419 176.300 0.236 0.000 1.081 215 R CA -0.397 55.766 56.100 0.106 0.000 1.154 215 R CB 0.330 30.679 30.300 0.082 0.000 1.063 215 R HN -0.055 nan 8.270 nan 0.000 0.519 216 D N 1.746 122.307 120.400 0.270 0.000 2.390 216 D HA 0.029 4.667 4.640 -0.002 0.000 0.249 216 D C -0.454 176.170 176.300 0.541 0.000 1.144 216 D CA 0.634 54.868 54.000 0.389 0.000 0.880 216 D CB 0.433 41.456 40.800 0.371 0.000 1.182 216 D HN 0.547 nan 8.370 nan 0.000 0.451 217 H N 1.241 120.379 119.070 0.113 0.000 2.902 217 H HA 0.510 5.065 4.556 -0.002 0.000 0.297 217 H C -1.638 173.088 175.328 -1.003 0.000 1.406 217 H CA -1.086 54.751 56.048 -0.351 0.000 1.134 217 H CB 0.835 30.500 29.762 -0.163 0.000 1.833 217 H HN 0.444 nan 8.280 nan 0.000 0.527 218 M N 1.856 120.882 119.600 -0.956 0.000 2.322 218 M HA 0.463 4.942 4.480 -0.002 0.000 0.285 218 M C -2.182 174.033 176.300 -0.142 0.000 1.119 218 M CA -0.699 54.195 55.300 -0.677 0.000 0.953 218 M CB 2.195 34.322 32.600 -0.789 0.000 1.701 218 M HN 0.382 nan 8.290 nan 0.000 0.479 219 V N 4.976 124.870 119.914 -0.033 0.000 2.398 219 V HA 0.628 4.746 4.120 -0.002 0.000 0.286 219 V C -1.069 175.034 176.094 0.016 0.000 1.026 219 V CA -0.707 61.596 62.300 0.005 0.000 0.868 219 V CB 1.613 33.451 31.823 0.025 0.000 0.982 219 V HN 0.753 nan 8.190 nan 0.000 0.443 220 L N 6.354 127.588 121.223 0.018 0.000 2.381 220 L HA 0.754 5.093 4.340 -0.002 0.000 0.274 220 L C -1.153 175.689 176.870 -0.048 0.000 0.988 220 L CA -0.444 54.410 54.840 0.022 0.000 0.824 220 L CB 1.654 43.822 42.059 0.181 0.000 1.263 220 L HN 0.626 nan 8.230 nan 0.000 0.410 221 L N 4.559 125.740 121.223 -0.070 0.000 2.349 221 L HA 0.665 5.003 4.340 -0.002 0.000 0.278 221 L C -1.088 175.677 176.870 -0.175 0.000 0.996 221 L CA 0.188 54.942 54.840 -0.143 0.000 0.825 221 L CB 1.597 43.606 42.059 -0.085 0.000 1.243 221 L HN 0.722 nan 8.230 nan 0.000 0.412 222 E N 4.428 124.430 120.200 -0.330 0.000 2.317 222 E HA 0.500 4.848 4.350 -0.002 0.000 0.270 222 E C -1.740 174.587 176.600 -0.456 0.000 0.885 222 E CA -0.540 55.714 56.400 -0.244 0.000 0.760 222 E CB 2.471 32.087 29.700 -0.139 0.000 1.227 222 E HN 0.415 nan 8.360 nan 0.000 0.434 223 F N 0.750 120.702 119.950 0.003 0.000 2.547 223 F HA 0.442 4.967 4.527 -0.002 0.000 0.316 223 F C -0.496 175.302 175.800 -0.003 0.000 1.121 223 F CA -0.820 57.190 58.000 0.015 0.000 0.911 223 F CB 1.866 40.879 39.000 0.022 0.000 1.179 223 F HN 0.081 nan 8.300 nan 0.000 0.443 224 V N 1.956 121.963 119.914 0.154 0.000 2.686 224 V HA 0.667 4.785 4.120 -0.002 0.000 0.306 224 V C -0.708 175.397 176.094 0.018 0.000 1.065 224 V CA -0.654 61.675 62.300 0.048 0.000 0.894 224 V CB 2.280 34.093 31.823 -0.016 0.000 1.004 224 V HN 0.797 nan 8.190 nan 0.000 0.424 225 T N 3.150 117.680 114.554 -0.040 0.000 2.886 225 T HA 0.735 5.083 4.350 -0.002 0.000 0.292 225 T C -0.031 174.532 174.700 -0.229 0.000 1.012 225 T CA -0.319 61.716 62.100 -0.108 0.000 0.982 225 T CB 1.863 70.694 68.868 -0.061 0.000 1.018 225 T HN 0.996 nan 8.240 nan 0.000 0.451 226 A N 2.045 124.613 122.820 -0.420 0.000 2.340 226 A HA 0.924 5.242 4.320 -0.002 0.000 0.268 226 A C 0.308 177.615 177.584 -0.463 0.000 1.100 226 A CA -0.159 51.536 52.037 -0.570 0.000 0.803 226 A CB 0.196 18.472 19.000 -1.206 0.000 1.043 226 A HN 1.283 nan 8.150 nan 0.000 0.488 227 A N -0.268 122.197 122.820 -0.591 0.000 2.594 227 A HA 0.772 5.091 4.320 -0.002 0.000 0.307 227 A C 0.700 177.852 177.584 -0.720 0.000 1.203 227 A CA 0.032 51.735 52.037 -0.556 0.000 0.644 227 A CB -0.266 18.437 19.000 -0.496 0.000 1.349 227 A HN 2.642 nan 8.150 nan 0.000 0.510 228 G N -1.343 107.231 108.800 -0.377 0.000 2.157 228 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.248 228 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.248 228 G C 0.094 175.007 174.900 0.021 0.000 0.979 228 G CA 0.618 45.696 45.100 -0.035 0.000 0.650 228 G HN 0.992 nan 8.290 nan 0.000 0.529 229 I N 0.000 120.567 120.570 -0.005 0.000 2.984 229 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 229 I CA 0.000 61.318 61.300 0.030 0.000 1.566 229 I CB 0.000 37.946 38.000 -0.091 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494