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 3g38_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVLKIISWNV NGLRAVHRKG FLKWFMEEKP DILCLQEIKA APEQLPRKLR DATA SEQUENCE HVEGYRSFFT PAERKGYSGV AMYTKVPPSS LREGFGVERF DTEGRIQIAD DATA SEQUENCE FDDFLLYNIY FPNGKMSEER LKYKLEFYDA FLEDVNRERD SGRNVIICGN DATA SEQUENCE FNTAHREIDL ARPKENSNVS GFLPVERAWI DKFIENGYVD TFRMFNSDPG DATA SEQUENCE QYTWWSYRTR ARERNVGWRL DYFFVNEEFK GKVKRSWILS DVMGSDHCPI DATA SEQUENCE GLEIELL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.606 177.584 0.037 0.000 1.274 2 A CA 0.000 52.057 52.037 0.034 0.000 0.836 2 A CB 0.000 19.028 19.000 0.047 0.000 0.831 3 V N 0.328 120.256 119.914 0.023 0.000 2.472 3 V HA 0.749 4.875 4.120 0.009 0.000 0.290 3 V C -0.024 176.088 176.094 0.030 0.000 1.037 3 V CA -0.950 61.359 62.300 0.015 0.000 0.908 3 V CB 1.647 33.463 31.823 -0.012 0.000 0.985 3 V HN 0.627 nan 8.190 nan 0.000 0.454 4 L N 4.413 125.653 121.223 0.029 0.000 2.259 4 L HA 0.470 4.815 4.340 0.009 0.000 0.288 4 L C 0.320 177.211 176.870 0.036 0.000 1.051 4 L CA -0.251 54.618 54.840 0.049 0.000 0.824 4 L CB 1.258 43.355 42.059 0.063 0.000 1.206 4 L HN 0.944 nan 8.230 nan 0.000 0.429 5 K N 5.126 125.571 120.400 0.075 0.000 2.297 5 K HA 0.481 4.806 4.320 0.009 0.000 0.286 5 K C -0.907 175.762 176.600 0.114 0.000 1.053 5 K CA -0.216 56.136 56.287 0.108 0.000 0.940 5 K CB 0.707 33.301 32.500 0.157 0.000 1.019 5 K HN 0.484 nan 8.250 nan 0.000 0.475 6 I N 5.580 126.187 120.570 0.061 0.000 2.509 6 I HA 0.371 4.547 4.170 0.009 0.000 0.293 6 I C -0.516 175.689 176.117 0.147 0.000 1.020 6 I CA -0.974 60.407 61.300 0.135 0.000 1.088 6 I CB 1.697 39.812 38.000 0.192 0.000 1.267 6 I HN 0.472 nan 8.210 nan 0.000 0.430 7 I N 3.926 124.646 120.570 0.251 0.000 2.474 7 I HA 0.362 4.537 4.170 0.009 0.000 0.294 7 I C -0.015 176.315 176.117 0.354 0.000 1.005 7 I CA -0.377 61.081 61.300 0.264 0.000 1.113 7 I CB 1.902 40.031 38.000 0.215 0.000 1.289 7 I HN 0.550 nan 8.210 nan 0.000 0.436 8 S N 6.201 122.114 115.700 0.356 0.000 2.501 8 S HA 0.672 5.147 4.470 0.009 0.000 0.301 8 S C -1.748 173.023 174.600 0.286 0.000 1.096 8 S CA -0.340 57.987 58.200 0.212 0.000 1.063 8 S CB 1.595 64.773 63.200 -0.036 0.000 1.042 8 S HN 0.538 nan 8.310 nan 0.000 0.494 9 W N 4.247 125.575 121.300 0.045 0.000 3.132 9 W HA 0.403 5.069 4.660 0.009 0.000 0.337 9 W C -1.318 175.153 176.519 -0.080 0.000 1.082 9 W CA -1.275 56.077 57.345 0.012 0.000 1.242 9 W CB 0.688 30.179 29.460 0.052 0.000 1.354 9 W HN 0.784 nan 8.180 nan 0.000 0.461 10 N N 3.543 122.341 118.700 0.164 0.000 2.402 10 N HA 0.160 4.906 4.740 0.009 0.000 0.259 10 N C 0.562 175.822 175.510 -0.418 0.000 1.167 10 N CA 0.232 53.108 53.050 -0.290 0.000 0.949 10 N CB 1.287 39.310 38.487 -0.772 0.000 1.212 10 N HN 0.295 nan 8.380 nan 0.000 0.493 11 V N 3.416 122.963 119.914 -0.612 0.000 3.052 11 V HA 0.030 4.156 4.120 0.009 0.000 0.254 11 V C 0.494 176.273 176.094 -0.525 0.000 1.100 11 V CA 0.357 62.107 62.300 -0.918 0.000 1.112 11 V CB -0.911 30.405 31.823 -0.845 0.000 0.738 11 V HN 0.972 nan 8.190 nan 0.000 0.469 12 N N 1.257 119.749 118.700 -0.348 0.000 2.671 12 N HA -0.144 4.602 4.740 0.009 0.000 0.261 12 N C 0.131 175.551 175.510 -0.149 0.000 1.053 12 N CA 1.386 54.332 53.050 -0.173 0.000 0.732 12 N CB -1.385 37.112 38.487 0.016 0.000 0.887 12 N HN 1.106 nan 8.380 nan 0.000 0.546 13 G N 0.392 109.072 108.800 -0.200 0.000 2.897 13 G HA2 -0.173 3.792 3.960 0.009 0.000 0.436 13 G HA3 -0.173 3.792 3.960 0.009 0.000 0.436 13 G C 0.662 175.432 174.900 -0.217 0.000 1.079 13 G CA -0.002 45.000 45.100 -0.163 0.000 1.090 13 G HN 0.634 nan 8.290 nan 0.000 0.480 14 L N 2.334 123.413 121.223 -0.241 0.000 2.141 14 L HA 0.149 4.495 4.340 0.009 0.000 0.209 14 L C 2.697 179.454 176.870 -0.189 0.000 1.094 14 L CA 2.391 57.046 54.840 -0.308 0.000 0.763 14 L CB -0.366 41.532 42.059 -0.269 0.000 0.908 14 L HN 0.635 nan 8.230 nan 0.000 0.437 15 R N -0.699 119.745 120.500 -0.094 0.000 2.120 15 R HA -0.076 4.269 4.340 0.009 0.000 0.234 15 R C 2.214 178.523 176.300 0.015 0.000 1.123 15 R CA 1.161 57.263 56.100 0.003 0.000 0.975 15 R CB -0.500 29.797 30.300 -0.006 0.000 0.866 15 R HN 0.520 nan 8.270 nan 0.000 0.446 16 A N 0.374 123.169 122.820 -0.042 0.000 1.897 16 A HA -0.083 4.242 4.320 0.009 0.000 0.215 16 A C 2.198 179.769 177.584 -0.022 0.000 1.181 16 A CA 1.085 53.100 52.037 -0.035 0.000 0.620 16 A CB -0.522 18.448 19.000 -0.048 0.000 0.821 16 A HN 0.203 nan 8.150 nan 0.000 0.443 17 V N -0.190 119.673 119.914 -0.085 0.000 2.626 17 V HA -0.225 3.900 4.120 0.009 0.000 0.252 17 V C 2.228 178.418 176.094 0.159 0.000 1.067 17 V CA 2.435 64.699 62.300 -0.059 0.000 1.081 17 V CB -0.848 30.764 31.823 -0.352 0.000 0.686 17 V HN 0.817 nan 8.190 nan 0.000 0.468 18 H N 0.237 119.320 119.070 0.020 0.000 2.389 18 H HA -0.109 4.452 4.556 0.009 0.000 0.299 18 H C 2.340 177.761 175.328 0.155 0.000 1.081 18 H CA 1.460 57.615 56.048 0.180 0.000 1.345 18 H CB 0.187 30.015 29.762 0.110 0.000 1.393 18 H HN 0.384 nan 8.280 nan 0.000 0.520 19 R N 0.491 120.990 120.500 -0.001 0.000 2.235 19 R HA -0.011 4.334 4.340 0.009 0.000 0.213 19 R C 0.743 177.054 176.300 0.017 0.000 1.059 19 R CA 0.737 56.800 56.100 -0.063 0.000 0.997 19 R CB 0.154 30.424 30.300 -0.050 0.000 0.884 19 R HN 0.296 nan 8.270 nan 0.000 0.462 20 K N -0.036 120.417 120.400 0.088 0.000 2.981 20 K HA 0.219 4.545 4.320 0.009 0.000 0.213 20 K C 0.252 176.964 176.600 0.187 0.000 1.154 20 K CA 0.244 56.599 56.287 0.113 0.000 1.111 20 K CB 1.390 33.952 32.500 0.103 0.000 0.975 20 K HN 0.229 nan 8.250 nan 0.000 0.462 21 G N 1.261 110.187 108.800 0.209 0.000 2.176 21 G HA2 -0.368 3.598 3.960 0.009 0.000 0.253 21 G HA3 -0.368 3.598 3.960 0.009 0.000 0.253 21 G C 0.615 175.745 174.900 0.383 0.000 0.979 21 G CA 0.240 45.490 45.100 0.250 0.000 0.641 21 G HN 0.460 nan 8.290 nan 0.000 0.530 22 F N 0.973 121.119 119.950 0.325 0.000 2.037 22 F HA -0.199 4.334 4.527 0.009 0.000 0.296 22 F C 2.510 178.642 175.800 0.553 0.000 1.132 22 F CA 2.753 61.029 58.000 0.460 0.000 1.211 22 F CB -0.739 38.481 39.000 0.366 0.000 0.951 22 F HN 0.201 nan 8.300 nan 0.000 0.503 23 L N 0.264 121.566 121.223 0.132 0.000 2.013 23 L HA -0.320 4.026 4.340 0.009 0.000 0.212 23 L C 2.731 179.600 176.870 -0.002 0.000 1.073 23 L CA 2.131 56.921 54.840 -0.083 0.000 0.753 23 L CB -0.817 41.303 42.059 0.102 0.000 0.890 23 L HN 0.281 nan 8.230 nan 0.000 0.432 24 K N -0.579 119.895 120.400 0.124 0.000 2.032 24 K HA -0.308 4.018 4.320 0.009 0.000 0.218 24 K C 2.061 178.740 176.600 0.133 0.000 1.054 24 K CA 2.599 58.956 56.287 0.117 0.000 0.941 24 K CB -0.496 32.096 32.500 0.153 0.000 0.720 24 K HN 0.394 nan 8.250 nan 0.000 0.449 25 W N 0.690 122.010 121.300 0.033 0.000 2.358 25 W HA -0.211 4.455 4.660 0.009 0.000 0.303 25 W C 1.762 178.308 176.519 0.044 0.000 1.208 25 W CA 1.448 58.819 57.345 0.042 0.000 1.274 25 W CB -0.663 28.843 29.460 0.077 0.000 1.138 25 W HN 0.161 nan 8.180 nan 0.000 0.515 26 F N 1.688 121.360 119.950 -0.463 0.000 2.250 26 F HA -0.304 4.228 4.527 0.008 0.000 0.301 26 F C 2.193 177.644 175.800 -0.580 0.000 1.077 26 F CA 1.764 59.258 58.000 -0.844 0.000 1.348 26 F CB -0.010 38.446 39.000 -0.907 0.000 1.040 26 F HN 0.103 nan 8.300 nan 0.000 0.509 27 M N -1.617 117.868 119.600 -0.192 0.000 2.534 27 M HA 0.081 4.566 4.480 0.009 0.000 0.263 27 M C 1.485 177.720 176.300 -0.108 0.000 1.152 27 M CA 0.761 55.960 55.300 -0.168 0.000 1.145 27 M CB -0.538 31.964 32.600 -0.163 0.000 1.333 27 M HN -0.056 nan 8.290 nan 0.000 0.477 28 E N 1.690 121.825 120.200 -0.107 0.000 2.001 28 E HA -0.130 4.225 4.350 0.009 0.000 0.195 28 E C 0.320 176.856 176.600 -0.107 0.000 1.002 28 E CA 1.147 57.507 56.400 -0.066 0.000 0.819 28 E CB -0.019 29.681 29.700 0.001 0.000 0.769 28 E HN 0.444 nan 8.360 nan 0.000 0.454 29 E N 1.399 121.451 120.200 -0.247 0.000 2.417 29 E HA -0.052 4.303 4.350 0.009 0.000 0.261 29 E C -1.081 175.390 176.600 -0.215 0.000 1.000 29 E CA 0.527 56.760 56.400 -0.278 0.000 0.919 29 E CB 0.373 29.685 29.700 -0.647 0.000 0.955 29 E HN -0.052 nan 8.360 nan 0.000 0.455 30 K N 6.654 127.021 120.400 -0.055 0.000 2.540 30 K HA 0.332 4.657 4.320 0.009 0.000 0.218 30 K C -2.442 174.234 176.600 0.126 0.000 1.017 30 K CA -1.814 54.506 56.287 0.055 0.000 1.029 30 K CB 1.374 33.905 32.500 0.052 0.000 1.348 30 K HN 0.362 nan 8.250 nan 0.000 0.508 31 P HA 0.279 nan 4.420 nan 0.000 0.298 31 P C -0.612 176.906 177.300 0.364 0.000 1.314 31 P CA -0.515 62.714 63.100 0.213 0.000 0.854 31 P CB 1.372 33.150 31.700 0.130 0.000 1.019 32 D N 1.434 121.991 120.400 0.261 0.000 2.178 32 D HA -0.045 4.600 4.640 0.009 0.000 0.201 32 D C 0.408 176.923 176.300 0.359 0.000 0.980 32 D CA 1.399 55.554 54.000 0.258 0.000 0.842 32 D CB -0.122 40.776 40.800 0.163 0.000 0.948 32 D HN 0.371 nan 8.370 nan 0.000 0.472 33 I N 0.370 121.132 120.570 0.319 0.000 2.619 33 I HA 0.264 4.439 4.170 0.009 0.000 0.292 33 I C -1.504 174.785 176.117 0.288 0.000 1.100 33 I CA -1.158 60.343 61.300 0.333 0.000 1.043 33 I CB 2.724 40.846 38.000 0.204 0.000 1.239 33 I HN -0.187 nan 8.210 nan 0.000 0.420 34 L N 6.781 128.175 121.223 0.285 0.000 2.343 34 L HA 0.586 4.932 4.340 0.009 0.000 0.278 34 L C -1.051 175.945 176.870 0.210 0.000 0.996 34 L CA -0.459 54.491 54.840 0.183 0.000 0.831 34 L CB 1.108 43.120 42.059 -0.078 0.000 1.232 34 L HN 0.666 nan 8.230 nan 0.000 0.413 35 C N 5.998 125.419 119.300 0.201 0.000 2.295 35 C HA 0.676 5.141 4.460 0.009 0.000 0.331 35 C C 0.124 175.189 174.990 0.126 0.000 1.280 35 C CA -0.866 58.232 59.018 0.133 0.000 1.746 35 C CB 0.326 28.138 27.740 0.119 0.000 2.328 35 C HN 0.716 nan 8.230 nan 0.000 0.521 36 L N 3.388 124.639 121.223 0.046 0.000 2.342 36 L HA 0.608 4.953 4.340 0.009 0.000 0.271 36 L C -0.515 176.288 176.870 -0.111 0.000 1.008 36 L CA -0.375 54.467 54.840 0.004 0.000 0.818 36 L CB 1.647 43.700 42.059 -0.011 0.000 1.296 36 L HN 0.625 nan 8.230 nan 0.000 0.427 37 Q N 0.512 120.194 119.800 -0.197 0.000 2.484 37 Q HA 0.367 4.713 4.340 0.009 0.000 0.285 37 Q C -0.981 174.686 176.000 -0.556 0.000 1.097 37 Q CA -0.942 54.658 55.803 -0.339 0.000 0.802 37 Q CB 1.669 30.233 28.738 -0.289 0.000 1.444 37 Q HN 0.458 nan 8.270 nan 0.000 0.429 38 E N 0.680 120.361 120.200 -0.865 0.000 2.369 38 E HA -0.254 4.102 4.350 0.009 0.000 0.165 38 E C -0.315 175.997 176.600 -0.481 0.000 1.622 38 E CA -0.183 55.692 56.400 -0.874 0.000 0.660 38 E CB -0.290 28.809 29.700 -1.003 0.000 1.085 38 E HN 0.624 nan 8.360 nan 0.000 0.346 39 I N 1.887 122.242 120.570 -0.358 0.000 2.852 39 I HA -0.018 4.158 4.170 0.009 0.000 0.264 39 I C 1.005 177.007 176.117 -0.193 0.000 1.179 39 I CA 0.995 62.148 61.300 -0.244 0.000 1.480 39 I CB 0.061 37.973 38.000 -0.146 0.000 1.111 39 I HN 0.402 nan 8.210 nan 0.000 0.441 40 K N 0.661 120.949 120.400 -0.186 0.000 3.257 40 K HA -0.154 4.172 4.320 0.009 0.000 0.270 40 K C -0.417 176.132 176.600 -0.085 0.000 0.984 40 K CA 0.465 56.682 56.287 -0.116 0.000 0.739 40 K CB -1.563 30.881 32.500 -0.095 0.000 1.351 40 K HN 0.413 nan 8.250 nan 0.000 0.463 41 A N -0.706 122.063 122.820 -0.085 0.000 2.590 41 A HA 0.725 5.051 4.320 0.009 0.000 0.296 41 A C -1.088 176.440 177.584 -0.092 0.000 1.050 41 A CA -0.273 51.712 52.037 -0.087 0.000 0.697 41 A CB 1.165 20.099 19.000 -0.110 0.000 1.277 41 A HN 0.414 nan 8.150 nan 0.000 0.411 42 A N 2.203 124.965 122.820 -0.097 0.000 2.264 42 A HA 0.854 5.180 4.320 0.009 0.000 0.304 42 A C -1.431 176.024 177.584 -0.215 0.000 1.100 42 A CA -1.444 50.524 52.037 -0.116 0.000 0.839 42 A CB 0.196 19.149 19.000 -0.078 0.000 1.121 42 A HN 0.553 nan 8.150 nan 0.000 0.496 43 P HA -0.154 nan 4.420 nan 0.000 0.219 43 P C 0.813 177.922 177.300 -0.319 0.000 1.150 43 P CA 1.296 64.082 63.100 -0.525 0.000 0.814 43 P CB 0.020 31.386 31.700 -0.557 0.000 0.787 44 E N 0.360 120.448 120.200 -0.186 0.000 2.515 44 E HA -0.155 4.201 4.350 0.009 0.000 0.201 44 E C 1.304 177.848 176.600 -0.093 0.000 1.071 44 E CA 0.706 57.038 56.400 -0.113 0.000 0.880 44 E CB -0.544 29.113 29.700 -0.072 0.000 0.828 44 E HN 0.406 nan 8.360 nan 0.000 0.540 45 Q N 0.163 119.893 119.800 -0.116 0.000 2.352 45 Q HA 0.288 4.633 4.340 0.009 0.000 0.212 45 Q C 0.352 176.304 176.000 -0.080 0.000 0.888 45 Q CA -0.107 55.647 55.803 -0.082 0.000 0.934 45 Q CB 0.696 29.388 28.738 -0.077 0.000 1.093 45 Q HN 0.226 nan 8.270 nan 0.000 0.523 46 L N 1.968 123.114 121.223 -0.129 0.000 2.375 46 L HA 0.350 4.696 4.340 0.009 0.000 0.271 46 L C -2.169 174.672 176.870 -0.048 0.000 1.107 46 L CA -2.248 52.528 54.840 -0.107 0.000 0.806 46 L CB 0.349 42.283 42.059 -0.207 0.000 1.146 46 L HN -0.151 nan 8.230 nan 0.000 0.447 47 P HA 0.112 nan 4.420 nan 0.000 0.268 47 P C 0.016 177.347 177.300 0.052 0.000 1.205 47 P CA -0.273 62.865 63.100 0.063 0.000 0.771 47 P CB 0.596 32.398 31.700 0.169 0.000 0.858 48 R N 1.990 122.550 120.500 0.101 0.000 2.154 48 R HA -0.184 4.161 4.340 0.009 0.000 0.248 48 R C 1.904 178.339 176.300 0.226 0.000 1.155 48 R CA 1.441 57.668 56.100 0.212 0.000 0.979 48 R CB -0.408 30.010 30.300 0.198 0.000 0.869 48 R HN 0.387 nan 8.270 nan 0.000 0.452 49 K N 0.291 120.768 120.400 0.129 0.000 2.211 49 K HA -0.098 4.227 4.320 0.009 0.000 0.204 49 K C 1.809 178.438 176.600 0.047 0.000 1.047 49 K CA 1.248 57.590 56.287 0.092 0.000 0.935 49 K CB -0.070 32.493 32.500 0.105 0.000 0.728 49 K HN 0.288 nan 8.250 nan 0.000 0.452 50 L N -0.493 120.740 121.223 0.016 0.000 2.145 50 L HA 0.000 4.346 4.340 0.009 0.000 0.201 50 L C 2.488 179.539 176.870 0.301 0.000 1.075 50 L CA 0.497 55.415 54.840 0.130 0.000 0.773 50 L CB -0.343 41.746 42.059 0.050 0.000 0.936 50 L HN 0.022 nan 8.230 nan 0.000 0.451 51 R N -0.367 120.201 120.500 0.113 0.000 2.117 51 R HA -0.095 4.250 4.340 0.009 0.000 0.243 51 R C 0.166 176.372 176.300 -0.157 0.000 1.143 51 R CA 0.956 57.034 56.100 -0.038 0.000 0.968 51 R CB -0.231 29.833 30.300 -0.393 0.000 0.863 51 R HN 0.436 nan 8.270 nan 0.000 0.444 52 H N -0.220 118.957 119.070 0.179 0.000 2.786 52 H HA 0.271 4.833 4.556 0.009 0.000 0.284 52 H C -0.997 174.380 175.328 0.082 0.000 1.104 52 H CA -0.498 55.626 56.048 0.127 0.000 1.339 52 H CB 1.292 31.096 29.762 0.071 0.000 1.427 52 H HN -0.166 nan 8.280 nan 0.000 0.497 53 V N 3.543 123.553 119.914 0.159 0.000 2.334 53 V HA 0.025 4.150 4.120 0.009 0.000 0.281 53 V C 0.376 176.515 176.094 0.075 0.000 1.016 53 V CA -0.961 61.335 62.300 -0.007 0.000 0.832 53 V CB 1.352 32.978 31.823 -0.329 0.000 0.999 53 V HN 0.725 nan 8.190 nan 0.000 0.439 54 E N 4.400 124.620 120.200 0.033 0.000 2.415 54 E HA 0.414 4.770 4.350 0.009 0.000 0.260 54 E C 1.060 177.678 176.600 0.030 0.000 1.016 54 E CA 0.937 57.361 56.400 0.038 0.000 0.924 54 E CB 0.375 30.081 29.700 0.009 0.000 0.961 54 E HN 0.958 nan 8.360 nan 0.000 0.459 55 G N 2.932 111.731 108.800 -0.001 0.000 2.352 55 G HA2 -0.232 3.733 3.960 0.009 0.000 0.204 55 G HA3 -0.232 3.733 3.960 0.009 0.000 0.204 55 G C -0.498 174.255 174.900 -0.245 0.000 1.004 55 G CA -0.088 44.914 45.100 -0.163 0.000 0.648 55 G HN 0.483 nan 8.290 nan 0.000 0.491 56 Y N 1.016 121.350 120.300 0.057 0.000 2.341 56 Y HA 0.744 5.299 4.550 0.009 0.000 0.338 56 Y C 0.722 176.717 175.900 0.158 0.000 0.965 56 Y CA -0.886 57.310 58.100 0.159 0.000 1.108 56 Y CB 1.440 40.040 38.460 0.234 0.000 1.180 56 Y HN 0.109 nan 8.280 nan 0.000 0.458 57 R N 1.836 122.502 120.500 0.277 0.000 2.298 57 R HA 0.361 4.706 4.340 0.009 0.000 0.310 57 R C -0.282 176.025 176.300 0.012 0.000 1.068 57 R CA -0.264 55.883 56.100 0.077 0.000 0.957 57 R CB 0.610 30.919 30.300 0.015 0.000 1.003 57 R HN 0.770 nan 8.270 nan 0.000 0.454 58 S N 2.905 118.484 115.700 -0.201 0.000 2.525 58 S HA 0.584 5.059 4.470 0.009 0.000 0.290 58 S C -0.644 173.445 174.600 -0.852 0.000 1.152 58 S CA -0.698 57.261 58.200 -0.403 0.000 1.072 58 S CB 0.934 64.031 63.200 -0.171 0.000 1.027 58 S HN 0.357 nan 8.310 nan 0.000 0.500 59 F N 1.248 120.785 119.950 -0.688 0.000 2.547 59 F HA 0.625 5.157 4.527 0.009 0.000 0.316 59 F C -0.968 174.365 175.800 -0.778 0.000 1.121 59 F CA -0.994 56.713 58.000 -0.490 0.000 0.911 59 F CB 1.672 40.523 39.000 -0.247 0.000 1.179 59 F HN 0.531 nan 8.300 nan 0.000 0.443 60 F N 0.569 120.538 119.950 0.032 0.000 2.529 60 F HA 0.553 5.086 4.527 0.010 0.000 0.320 60 F C -0.064 175.721 175.800 -0.025 0.000 1.118 60 F CA -0.956 57.020 58.000 -0.041 0.000 0.915 60 F CB 2.309 41.260 39.000 -0.080 0.000 1.161 60 F HN 0.219 nan 8.300 nan 0.000 0.445 61 T N 4.464 119.077 114.554 0.100 0.000 3.053 61 T HA 0.361 4.716 4.350 0.009 0.000 0.363 61 T C -2.797 171.914 174.700 0.019 0.000 1.239 61 T CA -1.504 60.618 62.100 0.036 0.000 1.071 61 T CB 0.692 69.544 68.868 -0.026 0.000 1.089 61 T HN 0.144 nan 8.240 nan 0.000 0.527 62 P HA 0.555 nan 4.420 nan 0.000 0.286 62 P C -0.429 176.867 177.300 -0.006 0.000 1.261 62 P CA -0.651 62.447 63.100 -0.004 0.000 0.821 62 P CB 0.838 32.533 31.700 -0.009 0.000 1.013 63 A N 2.073 124.888 122.820 -0.008 0.000 2.327 63 A HA 0.145 4.471 4.320 0.009 0.000 0.255 63 A C 0.535 178.139 177.584 0.033 0.000 1.099 63 A CA -0.276 51.776 52.037 0.026 0.000 0.801 63 A CB -0.328 18.714 19.000 0.070 0.000 1.062 63 A HN 0.590 nan 8.150 nan 0.000 0.496 64 E N -0.458 119.766 120.200 0.039 0.000 2.320 64 E HA 0.204 4.560 4.350 0.009 0.000 0.234 64 E C -0.260 176.359 176.600 0.030 0.000 1.290 64 E CA -0.028 56.386 56.400 0.024 0.000 1.545 64 E CB -0.006 29.701 29.700 0.010 0.000 1.379 64 E HN 0.420 nan 8.360 nan 0.000 0.437 65 R N 1.080 121.617 120.500 0.062 0.000 2.510 65 R HA 0.169 4.514 4.340 0.009 0.000 0.294 65 R C -1.237 175.108 176.300 0.075 0.000 1.056 65 R CA -0.824 55.314 56.100 0.063 0.000 0.918 65 R CB 0.424 30.789 30.300 0.109 0.000 1.187 65 R HN -0.235 nan 8.270 nan 0.000 0.437 66 K N 3.063 123.482 120.400 0.031 0.000 2.441 66 K HA 0.133 4.458 4.320 0.009 0.000 0.273 66 K C 0.822 177.449 176.600 0.045 0.000 1.090 66 K CA 1.552 57.852 56.287 0.021 0.000 1.158 66 K CB 0.097 32.598 32.500 0.001 0.000 0.847 66 K HN 0.868 nan 8.250 nan 0.000 0.483 67 G N 2.543 111.360 108.800 0.029 0.000 2.395 67 G HA2 -0.306 3.659 3.960 0.009 0.000 0.300 67 G HA3 -0.306 3.659 3.960 0.009 0.000 0.300 67 G C -0.781 174.169 174.900 0.085 0.000 0.998 67 G CA 0.577 45.691 45.100 0.023 0.000 1.046 67 G HN 0.615 nan 8.290 nan 0.000 0.513 68 Y N -0.084 120.192 120.300 -0.039 0.000 2.442 68 Y HA 0.585 5.141 4.550 0.010 0.000 0.344 68 Y C 0.573 176.463 175.900 -0.017 0.000 0.976 68 Y CA 0.264 58.347 58.100 -0.028 0.000 1.040 68 Y CB 1.774 40.221 38.460 -0.021 0.000 1.228 68 Y HN 1.200 nan 8.280 nan 0.000 0.451 69 S N 3.246 118.431 115.700 -0.858 0.000 3.790 69 S HA 0.034 4.510 4.470 0.009 0.000 0.628 69 S C 0.066 174.449 174.600 -0.362 0.000 2.348 69 S CA 2.032 59.837 58.200 -0.659 0.000 3.927 69 S CB -1.926 60.849 63.200 -0.709 0.000 0.236 69 S HN 2.874 nan 8.310 nan 0.000 0.953 70 G N -0.496 108.168 108.800 -0.227 0.000 3.039 70 G HA2 0.367 4.333 3.960 0.009 0.000 0.686 70 G HA3 0.367 4.333 3.960 0.009 0.000 0.686 70 G C -0.379 174.414 174.900 -0.179 0.000 1.066 70 G CA -0.001 45.006 45.100 -0.154 0.000 0.774 70 G HN 1.981 nan 8.290 nan 0.000 0.591 71 V N 0.091 119.936 119.914 -0.116 0.000 2.919 71 V HA 1.069 5.195 4.120 0.009 0.000 0.316 71 V C 0.619 176.659 176.094 -0.091 0.000 1.077 71 V CA -0.216 62.009 62.300 -0.125 0.000 0.977 71 V CB 1.590 33.344 31.823 -0.114 0.000 1.039 71 V HN 2.688 nan 8.190 nan 0.000 0.441 72 A N 3.135 125.875 122.820 -0.135 0.000 2.594 72 A HA 0.959 5.284 4.320 0.009 0.000 0.291 72 A C -0.956 176.458 177.584 -0.283 0.000 1.105 72 A CA -0.711 51.166 52.037 -0.267 0.000 0.694 72 A CB 2.309 21.140 19.000 -0.281 0.000 1.291 72 A HN 1.279 nan 8.150 nan 0.000 0.410 73 M N 0.978 120.310 119.600 -0.446 0.000 2.322 73 M HA 0.559 5.045 4.480 0.009 0.000 0.285 73 M C -2.301 173.813 176.300 -0.311 0.000 1.119 73 M CA -0.297 54.874 55.300 -0.215 0.000 0.953 73 M CB 1.656 34.265 32.600 0.014 0.000 1.701 73 M HN 0.765 nan 8.290 nan 0.000 0.479 74 Y N 1.201 121.601 120.300 0.167 0.000 2.446 74 Y HA 0.776 5.331 4.550 0.008 0.000 0.338 74 Y C 0.242 176.445 175.900 0.506 0.000 1.055 74 Y CA -0.501 57.788 58.100 0.314 0.000 1.101 74 Y CB 2.232 40.865 38.460 0.289 0.000 1.221 74 Y HN 0.617 nan 8.280 nan 0.000 0.460 75 T N 1.859 116.918 114.554 0.841 0.000 3.291 75 T HA 0.229 4.585 4.350 0.009 0.000 0.344 75 T C 0.047 175.015 174.700 0.448 0.000 1.293 75 T CA -0.874 61.632 62.100 0.677 0.000 1.108 75 T CB 0.828 70.068 68.868 0.620 0.000 1.231 75 T HN 0.657 nan 8.240 nan 0.000 0.474 76 K N 2.234 122.748 120.400 0.190 0.000 1.963 76 K HA 0.054 4.379 4.320 0.009 0.000 0.216 76 K C 0.881 177.548 176.600 0.111 0.000 1.045 76 K CA 1.114 57.372 56.287 -0.049 0.000 0.954 76 K CB -0.503 31.928 32.500 -0.114 0.000 0.732 76 K HN 0.511 nan 8.250 nan 0.000 0.442 77 V N 5.562 125.588 119.914 0.186 0.000 2.439 77 V HA 0.065 4.191 4.120 0.009 0.000 0.271 77 V C -2.019 174.243 176.094 0.279 0.000 1.040 77 V CA -1.435 60.991 62.300 0.210 0.000 1.002 77 V CB 0.584 32.542 31.823 0.226 0.000 1.000 77 V HN 0.247 nan 8.190 nan 0.000 0.477 78 P HA 0.261 nan 4.420 nan 0.000 0.272 78 P C -2.601 174.633 177.300 -0.111 0.000 1.223 78 P CA -1.531 61.655 63.100 0.143 0.000 0.784 78 P CB 0.151 31.943 31.700 0.153 0.000 0.923 79 P HA 0.124 nan 4.420 nan 0.000 0.275 79 P C 0.658 177.710 177.300 -0.414 0.000 1.228 79 P CA -0.074 62.537 63.100 -0.815 0.000 0.786 79 P CB 0.487 31.520 31.700 -1.112 0.000 0.927 80 S N 0.267 115.760 115.700 -0.346 0.000 2.442 80 S HA -0.019 4.457 4.470 0.009 0.000 0.236 80 S C 0.984 175.474 174.600 -0.184 0.000 1.007 80 S CA 1.115 59.199 58.200 -0.194 0.000 0.965 80 S CB -0.340 62.774 63.200 -0.144 0.000 0.773 80 S HN 0.820 nan 8.310 nan 0.000 0.504 81 S N -0.442 115.101 115.700 -0.262 0.000 2.615 81 S HA 0.630 5.106 4.470 0.009 0.000 0.268 81 S C -1.866 172.543 174.600 -0.318 0.000 1.146 81 S CA -0.931 57.135 58.200 -0.224 0.000 0.818 81 S CB 1.565 64.676 63.200 -0.148 0.000 1.111 81 S HN 0.036 nan 8.310 nan 0.000 0.465 82 L N 1.445 122.505 121.223 -0.272 0.000 2.491 82 L HA 0.582 4.928 4.340 0.009 0.000 0.267 82 L C -0.657 176.093 176.870 -0.200 0.000 0.971 82 L CA -0.182 54.468 54.840 -0.316 0.000 0.857 82 L CB 1.667 43.458 42.059 -0.445 0.000 1.226 82 L HN 1.028 nan 8.230 nan 0.000 0.408 83 R N 2.625 123.012 120.500 -0.188 0.000 2.540 83 R HA 0.408 4.753 4.340 0.009 0.000 0.287 83 R C 0.050 176.256 176.300 -0.157 0.000 0.980 83 R CA -0.267 55.748 56.100 -0.142 0.000 0.966 83 R CB 1.375 31.603 30.300 -0.121 0.000 1.106 83 R HN 0.730 nan 8.270 nan 0.000 0.480 84 E N 0.387 120.508 120.200 -0.132 0.000 2.601 84 E HA 0.230 4.585 4.350 0.009 0.000 0.219 84 E C -0.202 176.282 176.600 -0.194 0.000 0.964 84 E CA -0.297 56.016 56.400 -0.145 0.000 1.050 84 E CB 1.586 31.231 29.700 -0.091 0.000 1.068 84 E HN 0.789 nan 8.360 nan 0.000 0.496 85 G N -0.848 107.826 108.800 -0.211 0.000 2.623 85 G HA2 0.289 4.255 3.960 0.009 0.000 0.290 85 G HA3 0.289 4.255 3.960 0.009 0.000 0.290 85 G C -0.507 174.286 174.900 -0.178 0.000 1.437 85 G CA -0.763 44.166 45.100 -0.286 0.000 0.798 85 G HN 0.045 nan 8.290 nan 0.000 0.488 86 F N 0.020 119.977 119.950 0.013 0.000 2.317 86 F HA 0.351 4.883 4.527 0.009 0.000 0.293 86 F C 2.160 177.976 175.800 0.025 0.000 1.085 86 F CA 0.791 58.797 58.000 0.009 0.000 1.390 86 F CB 0.778 39.767 39.000 -0.018 0.000 1.077 86 F HN 0.831 nan 8.300 nan 0.000 0.517 87 G N 0.119 109.042 108.800 0.205 0.000 2.456 87 G HA2 -0.061 3.904 3.960 0.009 0.000 0.208 87 G HA3 -0.061 3.904 3.960 0.009 0.000 0.208 87 G C -0.753 174.216 174.900 0.114 0.000 1.004 87 G CA -0.517 44.658 45.100 0.125 0.000 0.791 87 G HN 0.024 nan 8.290 nan 0.000 0.537 88 V N 1.775 121.782 119.914 0.154 0.000 2.444 88 V HA 0.426 4.551 4.120 0.009 0.000 0.294 88 V C 1.376 177.469 176.094 -0.001 0.000 1.022 88 V CA 0.049 62.395 62.300 0.078 0.000 0.850 88 V CB 1.551 33.455 31.823 0.136 0.000 0.992 88 V HN 0.566 nan 8.190 nan 0.000 0.426 89 E N 5.874 126.046 120.200 -0.045 0.000 2.048 89 E HA -0.293 4.062 4.350 0.009 0.000 0.202 89 E C 1.733 178.293 176.600 -0.067 0.000 1.021 89 E CA 2.196 58.569 56.400 -0.044 0.000 0.825 89 E CB -0.303 29.371 29.700 -0.044 0.000 0.756 89 E HN 0.646 nan 8.360 nan 0.000 0.454 90 R N -0.080 120.311 120.500 -0.181 0.000 2.159 90 R HA -0.191 4.155 4.340 0.009 0.000 0.252 90 R C 2.365 178.689 176.300 0.041 0.000 1.144 90 R CA 2.336 58.327 56.100 -0.181 0.000 0.961 90 R CB -0.812 29.236 30.300 -0.420 0.000 0.877 90 R HN 0.361 nan 8.270 nan 0.000 0.444 91 F N -0.106 119.997 119.950 0.255 0.000 2.387 91 F HA 0.024 4.557 4.527 0.010 0.000 0.294 91 F C 1.773 177.655 175.800 0.136 0.000 1.093 91 F CA 0.056 58.232 58.000 0.294 0.000 1.420 91 F CB 0.005 39.113 39.000 0.179 0.000 1.086 91 F HN -0.094 nan 8.300 nan 0.000 0.531 92 D N -0.118 120.386 120.400 0.174 0.000 2.178 92 D HA -0.115 4.530 4.640 0.009 0.000 0.202 92 D C 2.191 178.510 176.300 0.032 0.000 0.974 92 D CA 1.771 55.791 54.000 0.033 0.000 0.841 92 D CB -0.735 40.068 40.800 0.004 0.000 0.953 92 D HN 0.254 nan 8.370 nan 0.000 0.478 93 T N -2.309 112.281 114.554 0.059 0.000 3.169 93 T HA 0.129 4.484 4.350 0.009 0.000 0.250 93 T C 1.013 175.747 174.700 0.057 0.000 1.111 93 T CA 0.031 62.154 62.100 0.039 0.000 1.010 93 T CB -0.003 68.877 68.868 0.021 0.000 0.984 93 T HN 0.041 nan 8.240 nan 0.000 0.537 94 E N 0.756 121.006 120.200 0.084 0.000 2.558 94 E HA 0.371 4.727 4.350 0.009 0.000 0.205 94 E C 0.883 177.487 176.600 0.007 0.000 1.006 94 E CA -0.433 56.017 56.400 0.083 0.000 0.961 94 E CB 0.266 30.056 29.700 0.150 0.000 1.044 94 E HN 0.580 nan 8.360 nan 0.000 0.465 95 G N 2.442 111.236 108.800 -0.010 0.000 2.350 95 G HA2 -0.339 3.627 3.960 0.009 0.000 0.298 95 G HA3 -0.339 3.627 3.960 0.009 0.000 0.298 95 G C 0.600 175.461 174.900 -0.066 0.000 1.037 95 G CA 0.440 45.514 45.100 -0.044 0.000 1.074 95 G HN 0.299 nan 8.290 nan 0.000 0.511 96 R N -1.242 119.210 120.500 -0.080 0.000 2.344 96 R HA 0.346 4.691 4.340 0.009 0.000 0.209 96 R C 0.625 176.821 176.300 -0.174 0.000 0.886 96 R CA 0.217 56.239 56.100 -0.131 0.000 1.040 96 R CB 0.887 31.064 30.300 -0.206 0.000 1.114 96 R HN 0.467 nan 8.270 nan 0.000 0.547 97 I N 1.489 121.945 120.570 -0.191 0.000 2.410 97 I HA 0.209 4.384 4.170 0.009 0.000 0.286 97 I C -0.760 175.232 176.117 -0.207 0.000 1.009 97 I CA -0.334 60.802 61.300 -0.273 0.000 1.111 97 I CB 2.020 39.697 38.000 -0.538 0.000 1.262 97 I HN -0.157 nan 8.210 nan 0.000 0.443 98 Q N 7.205 126.903 119.800 -0.171 0.000 2.397 98 Q HA 0.537 4.883 4.340 0.009 0.000 0.260 98 Q C -1.095 174.802 176.000 -0.171 0.000 1.002 98 Q CA -0.463 55.247 55.803 -0.156 0.000 0.716 98 Q CB 2.589 31.259 28.738 -0.113 0.000 1.258 98 Q HN 0.582 nan 8.270 nan 0.000 0.477 99 I N 1.899 122.314 120.570 -0.257 0.000 2.307 99 I HA 0.494 4.669 4.170 0.009 0.000 0.289 99 I C -0.154 175.815 176.117 -0.246 0.000 1.021 99 I CA -0.475 60.603 61.300 -0.371 0.000 1.224 99 I CB 1.429 39.066 38.000 -0.605 0.000 1.376 99 I HN 0.464 nan 8.210 nan 0.000 0.470 100 A N 4.826 127.563 122.820 -0.138 0.000 2.285 100 A HA 0.367 4.692 4.320 0.009 0.000 0.310 100 A C -0.642 176.780 177.584 -0.268 0.000 1.266 100 A CA -0.597 51.295 52.037 -0.241 0.000 0.832 100 A CB 0.637 19.532 19.000 -0.176 0.000 1.163 100 A HN 0.650 nan 8.150 nan 0.000 0.499 101 D N 2.349 122.530 120.400 -0.365 0.000 2.346 101 D HA 0.195 4.840 4.640 0.009 0.000 0.260 101 D C -0.511 175.497 176.300 -0.487 0.000 1.252 101 D CA 0.101 53.927 54.000 -0.290 0.000 0.895 101 D CB -0.035 40.647 40.800 -0.198 0.000 1.097 101 D HN 0.360 nan 8.370 nan 0.000 0.489 102 F N 1.826 121.547 119.950 -0.382 0.000 2.730 102 F HA 0.130 4.663 4.527 0.009 0.000 0.295 102 F C 0.798 176.425 175.800 -0.289 0.000 1.143 102 F CA -0.594 57.144 58.000 -0.437 0.000 1.367 102 F CB -0.006 38.457 39.000 -0.896 0.000 0.970 102 F HN 0.235 nan 8.300 nan 0.000 0.514 103 D N 1.463 121.812 120.400 -0.086 0.000 2.692 103 D HA -0.257 4.388 4.640 0.009 0.000 0.233 103 D C 0.466 176.787 176.300 0.035 0.000 1.172 103 D CA 1.269 55.256 54.000 -0.021 0.000 0.636 103 D CB -0.520 40.273 40.800 -0.011 0.000 1.028 103 D HN 0.443 nan 8.370 nan 0.000 0.419 104 D N -2.305 118.121 120.400 0.043 0.000 1.356 104 D HA 0.031 4.677 4.640 0.009 0.000 0.782 104 D C -0.275 176.155 176.300 0.217 0.000 0.612 104 D CA 0.365 54.461 54.000 0.159 0.000 1.278 104 D CB 0.231 41.217 40.800 0.309 0.000 1.260 104 D HN 0.257 nan 8.370 nan 0.000 0.451 105 F N 0.046 120.061 119.950 0.108 0.000 2.668 105 F HA 0.634 5.166 4.527 0.008 0.000 0.309 105 F C -1.614 174.337 175.800 0.251 0.000 1.117 105 F CA -1.296 56.761 58.000 0.094 0.000 0.951 105 F CB 0.793 39.867 39.000 0.123 0.000 1.323 105 F HN -0.302 nan 8.300 nan 0.000 0.451 106 L N 3.406 124.848 121.223 0.364 0.000 2.276 106 L HA 0.405 4.751 4.340 0.009 0.000 0.286 106 L C -0.571 176.697 176.870 0.664 0.000 1.061 106 L CA -0.510 54.562 54.840 0.386 0.000 0.807 106 L CB 1.061 43.406 42.059 0.477 0.000 1.177 106 L HN 0.693 nan 8.230 nan 0.000 0.429 107 L N 5.832 127.405 121.223 0.583 0.000 2.257 107 L HA 0.315 4.660 4.340 0.009 0.000 0.290 107 L C -0.915 176.239 176.870 0.472 0.000 1.044 107 L CA -0.181 55.050 54.840 0.651 0.000 0.810 107 L CB 0.548 42.976 42.059 0.615 0.000 1.193 107 L HN 0.272 nan 8.230 nan 0.000 0.425 108 Y N 4.085 124.589 120.300 0.339 0.000 2.454 108 Y HA 0.311 4.866 4.550 0.009 0.000 0.345 108 Y C 0.424 176.413 175.900 0.149 0.000 0.970 108 Y CA -0.381 57.872 58.100 0.256 0.000 1.204 108 Y CB 0.592 39.263 38.460 0.353 0.000 1.122 108 Y HN 0.614 nan 8.280 nan 0.000 0.514 109 N N 4.757 123.542 118.700 0.141 0.000 2.500 109 N HA 0.314 5.060 4.740 0.009 0.000 0.236 109 N C -1.554 173.910 175.510 -0.077 0.000 1.022 109 N CA -0.154 52.919 53.050 0.038 0.000 0.935 109 N CB 0.167 38.665 38.487 0.019 0.000 1.147 109 N HN 0.344 nan 8.380 nan 0.000 0.512 110 I N 3.140 123.605 120.570 -0.175 0.000 2.465 110 I HA 0.198 4.374 4.170 0.009 0.000 0.291 110 I C -0.888 174.932 176.117 -0.495 0.000 1.014 110 I CA -0.910 60.103 61.300 -0.477 0.000 1.093 110 I CB 1.050 38.462 38.000 -0.981 0.000 1.267 110 I HN 0.435 nan 8.210 nan 0.000 0.431 111 Y N 7.161 127.113 120.300 -0.579 0.000 2.504 111 Y HA 0.498 5.053 4.550 0.009 0.000 0.339 111 Y C -0.986 174.506 175.900 -0.680 0.000 0.974 111 Y CA -1.364 56.442 58.100 -0.490 0.000 1.232 111 Y CB 0.381 38.618 38.460 -0.373 0.000 1.108 111 Y HN 0.299 nan 8.280 nan 0.000 0.509 112 F N 7.666 127.207 119.950 -0.682 0.000 2.443 112 F HA 0.365 4.897 4.527 0.008 0.000 0.353 112 F C -1.775 173.392 175.800 -1.054 0.000 1.101 112 F CA -2.239 55.216 58.000 -0.908 0.000 1.226 112 F CB 0.347 39.011 39.000 -0.559 0.000 1.140 112 F HN 0.477 nan 8.300 nan 0.000 0.557 113 P HA -0.061 nan 4.420 nan 0.000 0.264 113 P C -0.699 176.353 177.300 -0.413 0.000 1.193 113 P CA 0.002 62.718 63.100 -0.640 0.000 0.763 113 P CB 0.366 31.814 31.700 -0.418 0.000 0.810 114 N N 2.206 120.728 118.700 -0.297 0.000 2.497 114 N HA 0.229 4.975 4.740 0.009 0.000 0.268 114 N C 1.089 176.534 175.510 -0.108 0.000 1.171 114 N CA 0.170 53.120 53.050 -0.166 0.000 0.948 114 N CB 0.137 38.569 38.487 -0.091 0.000 1.069 114 N HN 0.436 nan 8.380 nan 0.000 0.460 115 G N 2.421 111.164 108.800 -0.096 0.000 3.453 115 G HA2 0.006 3.972 3.960 0.009 0.000 0.263 115 G HA3 0.006 3.972 3.960 0.009 0.000 0.263 115 G C 1.005 175.886 174.900 -0.031 0.000 1.060 115 G CA -0.283 44.785 45.100 -0.053 0.000 0.793 115 G HN 0.588 nan 8.290 nan 0.000 0.532 116 K N -0.015 120.357 120.400 -0.047 0.000 2.026 116 K HA 0.072 4.397 4.320 0.009 0.000 0.208 116 K C 2.185 178.777 176.600 -0.014 0.000 1.048 116 K CA 1.090 57.356 56.287 -0.034 0.000 0.929 116 K CB -0.079 32.381 32.500 -0.066 0.000 0.713 116 K HN 0.218 nan 8.250 nan 0.000 0.439 117 M N -0.257 119.332 119.600 -0.018 0.000 2.558 117 M HA 0.028 4.514 4.480 0.009 0.000 0.255 117 M C 0.368 176.659 176.300 -0.016 0.000 1.113 117 M CA 0.343 55.635 55.300 -0.014 0.000 1.097 117 M CB 0.562 33.151 32.600 -0.019 0.000 1.426 117 M HN -0.024 nan 8.290 nan 0.000 0.488 118 S N -0.802 114.890 115.700 -0.013 0.000 2.565 118 S HA 0.156 4.632 4.470 0.009 0.000 0.274 118 S C 0.089 174.689 174.600 0.000 0.000 1.144 118 S CA -0.578 57.615 58.200 -0.011 0.000 0.849 118 S CB 1.529 64.712 63.200 -0.027 0.000 1.103 118 S HN 0.205 nan 8.310 nan 0.000 0.455 119 E N 1.848 122.052 120.200 0.006 0.000 2.072 119 E HA -0.107 4.248 4.350 0.009 0.000 0.191 119 E C 1.583 178.197 176.600 0.024 0.000 0.985 119 E CA 2.269 58.679 56.400 0.017 0.000 0.801 119 E CB -0.078 29.633 29.700 0.017 0.000 0.750 119 E HN 0.691 nan 8.360 nan 0.000 0.452 120 E N -0.164 120.045 120.200 0.014 0.000 2.358 120 E HA -0.094 4.261 4.350 0.009 0.000 0.195 120 E C 1.789 178.409 176.600 0.033 0.000 1.010 120 E CA 0.386 56.799 56.400 0.023 0.000 0.856 120 E CB -0.064 29.635 29.700 -0.001 0.000 0.795 120 E HN 0.115 nan 8.360 nan 0.000 0.504 121 R N 0.762 121.267 120.500 0.007 0.000 2.100 121 R HA 0.230 4.576 4.340 0.009 0.000 0.220 121 R C 1.743 178.092 176.300 0.081 0.000 1.091 121 R CA -0.060 56.048 56.100 0.013 0.000 0.986 121 R CB -0.681 29.593 30.300 -0.042 0.000 0.888 121 R HN 0.243 nan 8.270 nan 0.000 0.444 122 L N 0.971 122.216 121.223 0.037 0.000 2.394 122 L HA -0.158 4.188 4.340 0.009 0.000 0.229 122 L C 1.555 178.464 176.870 0.065 0.000 1.225 122 L CA 0.579 55.432 54.840 0.022 0.000 0.829 122 L CB 0.278 42.347 42.059 0.016 0.000 1.195 122 L HN 0.234 nan 8.230 nan 0.000 0.548 123 K N -0.177 120.248 120.400 0.041 0.000 10.669 123 K HA -0.397 3.929 4.320 0.009 0.000 0.523 123 K C 1.321 177.984 176.600 0.105 0.000 0.380 123 K CA 2.523 58.853 56.287 0.072 0.000 1.946 123 K CB -1.728 30.827 32.500 0.091 0.000 0.755 123 K HN 0.722 nan 8.250 nan 0.000 1.190 124 Y N 2.224 122.555 120.300 0.051 0.000 2.096 124 Y HA -0.289 4.267 4.550 0.009 0.000 0.278 124 Y C 2.683 178.617 175.900 0.055 0.000 1.192 124 Y CA 3.536 61.716 58.100 0.134 0.000 1.143 124 Y CB -0.333 38.183 38.460 0.093 0.000 0.963 124 Y HN 0.470 nan 8.280 nan 0.000 0.505 125 K N -0.360 119.976 120.400 -0.107 0.000 2.032 125 K HA -0.224 4.102 4.320 0.009 0.000 0.209 125 K C 1.917 178.165 176.600 -0.586 0.000 1.048 125 K CA 2.061 58.090 56.287 -0.430 0.000 0.927 125 K CB -0.371 31.899 32.500 -0.383 0.000 0.712 125 K HN 0.389 nan 8.250 nan 0.000 0.441 126 L N 1.375 122.408 121.223 -0.317 0.000 2.072 126 L HA -0.096 4.250 4.340 0.009 0.000 0.205 126 L C 2.215 178.993 176.870 -0.153 0.000 1.079 126 L CA 1.521 56.241 54.840 -0.199 0.000 0.752 126 L CB -0.328 41.720 42.059 -0.017 0.000 0.906 126 L HN 0.208 nan 8.230 nan 0.000 0.436 127 E N -0.976 119.170 120.200 -0.090 0.000 2.153 127 E HA -0.259 4.096 4.350 0.009 0.000 0.194 127 E C 2.093 178.458 176.600 -0.392 0.000 0.988 127 E CA 1.233 57.612 56.400 -0.036 0.000 0.811 127 E CB -0.248 29.579 29.700 0.212 0.000 0.746 127 E HN 0.413 nan 8.360 nan 0.000 0.466 128 F N 0.819 120.250 119.950 -0.865 0.000 2.075 128 F HA -0.242 4.291 4.527 0.009 0.000 0.297 128 F C 2.040 177.478 175.800 -0.603 0.000 1.113 128 F CA 1.518 58.748 58.000 -1.283 0.000 1.218 128 F CB -0.359 37.972 39.000 -1.115 0.000 0.984 128 F HN 0.001 nan 8.300 nan 0.000 0.472 129 Y N 0.517 120.584 120.300 -0.388 0.000 2.102 129 Y HA -0.374 4.182 4.550 0.010 0.000 0.280 129 Y C 2.484 178.154 175.900 -0.382 0.000 1.178 129 Y CA 0.941 58.613 58.100 -0.714 0.000 1.146 129 Y CB -0.417 37.136 38.460 -1.512 0.000 0.968 129 Y HN 0.113 nan 8.280 nan 0.000 0.504 130 D N -0.098 120.235 120.400 -0.113 0.000 2.092 130 D HA -0.191 4.454 4.640 0.009 0.000 0.193 130 D C 2.233 178.450 176.300 -0.138 0.000 0.994 130 D CA 1.377 55.381 54.000 0.006 0.000 0.828 130 D CB -0.608 40.201 40.800 0.015 0.000 0.963 130 D HN 0.357 nan 8.370 nan 0.000 0.450 131 A N 0.655 123.283 122.820 -0.320 0.000 1.940 131 A HA -0.204 4.122 4.320 0.009 0.000 0.219 131 A C 2.111 179.227 177.584 -0.780 0.000 1.176 131 A CA 1.347 53.125 52.037 -0.432 0.000 0.631 131 A CB -1.022 17.703 19.000 -0.457 0.000 0.814 131 A HN 0.298 nan 8.150 nan 0.000 0.446 132 F N 0.180 119.533 119.950 -0.994 0.000 2.134 132 F HA -0.111 4.421 4.527 0.008 0.000 0.299 132 F C 1.732 177.241 175.800 -0.485 0.000 1.097 132 F CA 1.659 59.039 58.000 -1.034 0.000 1.264 132 F CB -0.403 38.356 39.000 -0.401 0.000 1.001 132 F HN 0.197 nan 8.300 nan 0.000 0.479 133 L N 1.169 122.075 121.223 -0.529 0.000 1.988 133 L HA -0.131 4.214 4.340 0.009 0.000 0.207 133 L C 2.466 179.108 176.870 -0.380 0.000 1.071 133 L CA 2.345 56.891 54.840 -0.491 0.000 0.744 133 L CB -1.512 40.532 42.059 -0.024 0.000 0.893 133 L HN 0.415 nan 8.230 nan 0.000 0.433 134 E N -0.909 119.142 120.200 -0.248 0.000 2.147 134 E HA -0.318 4.038 4.350 0.009 0.000 0.199 134 E C 1.871 178.357 176.600 -0.191 0.000 1.005 134 E CA 1.742 58.041 56.400 -0.169 0.000 0.810 134 E CB -0.267 29.361 29.700 -0.120 0.000 0.736 134 E HN 0.694 nan 8.360 nan 0.000 0.460 135 D N -0.169 120.046 120.400 -0.309 0.000 2.077 135 D HA -0.152 4.494 4.640 0.009 0.000 0.196 135 D C 2.106 178.320 176.300 -0.142 0.000 0.986 135 D CA 1.421 55.289 54.000 -0.221 0.000 0.829 135 D CB -0.120 40.459 40.800 -0.368 0.000 0.983 135 D HN 0.200 nan 8.370 nan 0.000 0.453 136 V N 1.443 121.136 119.914 -0.368 0.000 2.392 136 V HA -0.244 3.882 4.120 0.009 0.000 0.249 136 V C 1.960 177.991 176.094 -0.105 0.000 1.059 136 V CA 1.918 64.005 62.300 -0.355 0.000 1.051 136 V CB -0.595 30.687 31.823 -0.900 0.000 0.658 136 V HN 0.189 nan 8.190 nan 0.000 0.455 137 N N 0.578 119.216 118.700 -0.104 0.000 2.018 137 N HA -0.227 4.518 4.740 0.009 0.000 0.196 137 N C 2.001 177.515 175.510 0.006 0.000 1.043 137 N CA 2.124 55.174 53.050 0.000 0.000 0.856 137 N CB -0.723 37.745 38.487 -0.032 0.000 1.042 137 N HN 0.442 nan 8.380 nan 0.000 0.423 138 R N 0.972 121.464 120.500 -0.013 0.000 2.133 138 R HA -0.143 4.202 4.340 0.009 0.000 0.247 138 R C 1.373 177.697 176.300 0.040 0.000 1.151 138 R CA 1.290 57.396 56.100 0.010 0.000 0.971 138 R CB 0.049 30.352 30.300 0.006 0.000 0.866 138 R HN 0.272 nan 8.270 nan 0.000 0.447 139 E N 0.279 120.522 120.200 0.072 0.000 2.072 139 E HA -0.162 4.193 4.350 0.009 0.000 0.190 139 E C 1.971 178.631 176.600 0.100 0.000 0.982 139 E CA 1.323 57.791 56.400 0.114 0.000 0.803 139 E CB -0.092 29.739 29.700 0.219 0.000 0.755 139 E HN 0.417 nan 8.360 nan 0.000 0.453 140 R N 0.999 121.558 120.500 0.099 0.000 2.200 140 R HA 0.033 4.379 4.340 0.009 0.000 0.208 140 R C 1.376 177.696 176.300 0.034 0.000 1.033 140 R CA 1.013 57.163 56.100 0.083 0.000 1.000 140 R CB -0.381 29.995 30.300 0.127 0.000 0.906 140 R HN -0.072 nan 8.270 nan 0.000 0.462 141 D N 0.771 121.185 120.400 0.024 0.000 2.097 141 D HA -0.156 4.489 4.640 0.009 0.000 0.195 141 D C 1.484 177.790 176.300 0.010 0.000 0.989 141 D CA 1.878 55.880 54.000 0.004 0.000 0.827 141 D CB -0.470 40.329 40.800 -0.000 0.000 0.966 141 D HN 0.330 nan 8.370 nan 0.000 0.456 142 S N -0.639 115.074 115.700 0.022 0.000 2.571 142 S HA -0.021 4.455 4.470 0.009 0.000 0.245 142 S C 1.542 176.155 174.600 0.021 0.000 0.976 142 S CA 1.478 59.691 58.200 0.023 0.000 0.954 142 S CB -0.528 62.692 63.200 0.033 0.000 0.756 142 S HN 0.449 nan 8.310 nan 0.000 0.535 143 G N 0.543 109.355 108.800 0.019 0.000 2.176 143 G HA2 -0.209 3.756 3.960 0.009 0.000 0.253 143 G HA3 -0.209 3.756 3.960 0.009 0.000 0.253 143 G C -0.022 174.887 174.900 0.016 0.000 0.979 143 G CA 0.005 45.112 45.100 0.012 0.000 0.641 143 G HN 0.499 nan 8.290 nan 0.000 0.530 144 R N 0.995 121.518 120.500 0.038 0.000 2.298 144 R HA 0.273 4.619 4.340 0.009 0.000 0.310 144 R C 0.100 176.435 176.300 0.059 0.000 1.068 144 R CA -0.626 55.505 56.100 0.052 0.000 0.957 144 R CB 0.250 30.604 30.300 0.090 0.000 1.003 144 R HN 0.298 nan 8.270 nan 0.000 0.454 145 N N 1.798 120.495 118.700 -0.006 0.000 2.513 145 N HA 0.094 4.839 4.740 0.009 0.000 0.268 145 N C -0.023 175.578 175.510 0.152 0.000 1.180 145 N CA -0.134 52.874 53.050 -0.070 0.000 0.948 145 N CB 1.258 39.408 38.487 -0.562 0.000 1.083 145 N HN 0.315 nan 8.380 nan 0.000 0.455 146 V N -0.097 119.986 119.914 0.280 0.000 2.555 146 V HA 0.639 4.764 4.120 0.009 0.000 0.302 146 V C -0.030 176.390 176.094 0.543 0.000 1.038 146 V CA -0.904 61.654 62.300 0.429 0.000 0.887 146 V CB 1.329 33.323 31.823 0.285 0.000 0.991 146 V HN 0.421 nan 8.190 nan 0.000 0.434 147 I N 5.202 126.156 120.570 0.639 0.000 2.378 147 I HA 0.564 4.740 4.170 0.009 0.000 0.291 147 I C -1.080 175.400 176.117 0.606 0.000 0.992 147 I CA -0.493 61.171 61.300 0.607 0.000 1.154 147 I CB 1.899 40.214 38.000 0.526 0.000 1.315 147 I HN 0.543 nan 8.210 nan 0.000 0.448 148 I N 6.771 127.691 120.570 0.582 0.000 2.447 148 I HA 0.395 4.570 4.170 0.009 0.000 0.287 148 I C -0.172 176.221 176.117 0.461 0.000 1.023 148 I CA -0.280 61.351 61.300 0.551 0.000 1.083 148 I CB 1.553 39.911 38.000 0.597 0.000 1.245 148 I HN 0.623 nan 8.210 nan 0.000 0.434 149 C N 2.914 122.327 119.300 0.188 0.000 2.971 149 C HA 1.085 5.550 4.460 0.009 0.000 0.310 149 C C 0.282 175.291 174.990 0.033 0.000 1.285 149 C CA -0.184 58.765 59.018 -0.115 0.000 1.593 149 C CB 1.107 28.230 27.740 -1.028 0.000 2.076 149 C HN 1.297 nan 8.230 nan 0.000 0.472 150 G N 1.333 110.186 108.800 0.089 0.000 2.350 150 G HA2 0.265 4.231 3.960 0.009 0.000 0.282 150 G HA3 0.265 4.231 3.960 0.009 0.000 0.282 150 G C -1.852 173.190 174.900 0.236 0.000 1.314 150 G CA -0.431 44.715 45.100 0.076 0.000 0.915 150 G HN 1.137 nan 8.290 nan 0.000 0.499 151 N N 0.339 119.158 118.700 0.198 0.000 2.527 151 N HA 0.519 5.265 4.740 0.009 0.000 0.236 151 N C 0.612 176.359 175.510 0.396 0.000 0.999 151 N CA -0.894 52.330 53.050 0.291 0.000 0.935 151 N CB 0.154 38.748 38.487 0.179 0.000 1.132 151 N HN 0.292 nan 8.380 nan 0.000 0.511 152 F N 1.934 122.125 119.950 0.401 0.000 2.407 152 F HA 0.087 4.620 4.527 0.009 0.000 0.299 152 F C 1.264 177.177 175.800 0.188 0.000 1.097 152 F CA 0.239 58.366 58.000 0.212 0.000 1.422 152 F CB -0.073 39.028 39.000 0.169 0.000 1.067 152 F HN 0.478 nan 8.300 nan 0.000 0.539 153 N N 0.450 119.357 118.700 0.345 0.000 2.747 153 N HA -0.174 4.571 4.740 0.009 0.000 0.249 153 N C -0.862 174.782 175.510 0.223 0.000 1.107 153 N CA 1.312 54.449 53.050 0.144 0.000 0.707 153 N CB -1.521 36.953 38.487 -0.022 0.000 1.054 153 N HN 0.200 nan 8.380 nan 0.000 0.555 154 T N -0.603 114.199 114.554 0.413 0.000 3.237 154 T HA 0.577 4.932 4.350 0.009 0.000 0.319 154 T C -0.237 174.812 174.700 0.582 0.000 1.037 154 T CA -0.247 62.133 62.100 0.467 0.000 1.048 154 T CB 1.878 71.002 68.868 0.426 0.000 1.081 154 T HN 0.315 nan 8.240 nan 0.000 0.455 155 A N 1.974 125.153 122.820 0.599 0.000 2.409 155 A HA 0.360 4.685 4.320 0.009 0.000 0.267 155 A C 1.025 178.977 177.584 0.612 0.000 1.127 155 A CA -0.227 52.152 52.037 0.570 0.000 0.795 155 A CB -0.094 19.094 19.000 0.314 0.000 1.061 155 A HN 1.125 nan 8.150 nan 0.000 0.502 156 H N 2.554 121.881 119.070 0.427 0.000 2.261 156 H HA 0.046 4.607 4.556 0.009 0.000 0.301 156 H C 0.720 176.213 175.328 0.275 0.000 1.067 156 H CA 1.286 57.490 56.048 0.260 0.000 1.297 156 H CB 0.200 30.068 29.762 0.177 0.000 1.377 156 H HN 0.711 nan 8.280 nan 0.000 0.492 157 R N -0.190 120.435 120.500 0.209 0.000 2.923 157 R HA 0.139 4.485 4.340 0.009 0.000 0.252 157 R C 1.337 177.844 176.300 0.345 0.000 1.130 157 R CA -0.539 55.640 56.100 0.133 0.000 1.043 157 R CB 1.185 31.435 30.300 -0.084 0.000 1.205 157 R HN 0.303 nan 8.270 nan 0.000 0.495 158 E N 0.653 121.036 120.200 0.305 0.000 2.130 158 E HA -0.244 4.111 4.350 0.009 0.000 0.196 158 E C 1.627 178.201 176.600 -0.044 0.000 0.998 158 E CA 1.273 57.756 56.400 0.139 0.000 0.806 158 E CB -0.051 29.729 29.700 0.133 0.000 0.738 158 E HN 0.467 nan 8.360 nan 0.000 0.459 159 I N 1.388 121.979 120.570 0.036 0.000 2.756 159 I HA -0.188 3.987 4.170 0.009 0.000 0.262 159 I C 0.660 176.826 176.117 0.083 0.000 1.225 159 I CA 1.043 62.370 61.300 0.045 0.000 1.472 159 I CB 0.075 38.110 38.000 0.058 0.000 1.094 159 I HN -0.014 nan 8.210 nan 0.000 0.454 160 D N 1.703 122.155 120.400 0.086 0.000 2.328 160 D HA 0.161 4.806 4.640 0.009 0.000 0.226 160 D C 0.320 176.648 176.300 0.047 0.000 1.066 160 D CA 0.345 54.435 54.000 0.150 0.000 0.861 160 D CB 0.236 41.188 40.800 0.254 0.000 0.912 160 D HN 0.388 nan 8.370 nan 0.000 0.521 161 L N -4.660 116.458 121.223 -0.176 0.000 2.518 161 L HA 0.705 5.051 4.340 0.009 0.000 0.257 161 L C 0.687 177.301 176.870 -0.426 0.000 0.980 161 L CA -1.053 53.441 54.840 -0.576 0.000 0.837 161 L CB 1.633 42.858 42.059 -1.390 0.000 1.410 161 L HN -0.306 nan 8.230 nan 0.000 0.410 162 A N 1.564 124.036 122.820 -0.580 0.000 1.908 162 A HA 0.050 4.375 4.320 0.009 0.000 0.218 162 A C 1.273 178.740 177.584 -0.194 0.000 1.181 162 A CA 1.207 53.122 52.037 -0.204 0.000 0.627 162 A CB -0.324 18.562 19.000 -0.190 0.000 0.818 162 A HN 0.739 nan 8.150 nan 0.000 0.445 163 R N -0.730 119.581 120.500 -0.314 0.000 2.748 163 R HA 0.189 4.534 4.340 0.009 0.000 0.283 163 R C -2.240 173.873 176.300 -0.312 0.000 1.507 163 R CA -1.486 54.485 56.100 -0.215 0.000 1.666 163 R CB 0.941 31.186 30.300 -0.090 0.000 1.237 163 R HN 0.336 nan 8.270 nan 0.000 0.633 164 P HA -0.199 nan 4.420 nan 0.000 0.216 164 P C 0.971 178.222 177.300 -0.081 0.000 1.150 164 P CA 1.180 63.970 63.100 -0.516 0.000 0.837 164 P CB 0.426 31.862 31.700 -0.439 0.000 0.786 165 K N 0.073 120.455 120.400 -0.029 0.000 2.062 165 K HA -0.100 4.226 4.320 0.009 0.000 0.205 165 K C 1.957 178.593 176.600 0.059 0.000 1.051 165 K CA 1.125 57.440 56.287 0.046 0.000 0.941 165 K CB 0.002 32.519 32.500 0.028 0.000 0.719 165 K HN 0.156 nan 8.250 nan 0.000 0.440 166 E N -0.057 120.166 120.200 0.038 0.000 2.482 166 E HA -0.104 4.251 4.350 0.009 0.000 0.196 166 E C 0.680 177.339 176.600 0.099 0.000 1.047 166 E CA 0.601 57.038 56.400 0.063 0.000 0.869 166 E CB -0.068 29.665 29.700 0.055 0.000 0.836 166 E HN 0.177 nan 8.360 nan 0.000 0.520 167 N N 0.571 119.335 118.700 0.107 0.000 2.214 167 N HA 0.137 4.882 4.740 0.009 0.000 0.214 167 N C 0.821 176.498 175.510 0.279 0.000 1.132 167 N CA 0.014 53.176 53.050 0.186 0.000 0.856 167 N CB 0.669 39.208 38.487 0.087 0.000 1.020 167 N HN -0.016 nan 8.380 nan 0.000 0.509 168 S N 0.834 116.673 115.700 0.233 0.000 2.400 168 S HA -0.121 4.355 4.470 0.009 0.000 0.232 168 S C 1.667 176.353 174.600 0.143 0.000 1.025 168 S CA 1.120 59.437 58.200 0.194 0.000 0.993 168 S CB -0.003 63.269 63.200 0.120 0.000 0.808 168 S HN 0.399 nan 8.310 nan 0.000 0.478 169 N N 0.697 119.480 118.700 0.139 0.000 2.392 169 N HA 0.066 4.811 4.740 0.009 0.000 0.177 169 N C -0.123 175.465 175.510 0.129 0.000 1.066 169 N CA 0.049 53.166 53.050 0.111 0.000 0.895 169 N CB 0.156 38.696 38.487 0.089 0.000 0.988 169 N HN 0.081 nan 8.380 nan 0.000 0.457 170 V N 0.829 120.853 119.914 0.184 0.000 2.775 170 V HA 0.137 4.263 4.120 0.009 0.000 0.299 170 V C 0.710 176.929 176.094 0.207 0.000 1.062 170 V CA -0.694 61.722 62.300 0.194 0.000 1.063 170 V CB 1.266 33.245 31.823 0.260 0.000 0.994 170 V HN 0.138 nan 8.190 nan 0.000 0.483 171 S N 2.709 118.490 115.700 0.134 0.000 2.533 171 S HA 0.455 4.931 4.470 0.009 0.000 0.282 171 S C 1.093 175.788 174.600 0.158 0.000 1.304 171 S CA 0.681 58.951 58.200 0.116 0.000 1.063 171 S CB 0.029 63.253 63.200 0.039 0.000 0.881 171 S HN 1.572 nan 8.310 nan 0.000 0.493 172 G N 3.654 112.606 108.800 0.254 0.000 2.428 172 G HA2 -0.173 3.792 3.960 0.009 0.000 0.199 172 G HA3 -0.173 3.792 3.960 0.009 0.000 0.199 172 G C 0.169 175.479 174.900 0.683 0.000 1.005 172 G CA 0.137 45.495 45.100 0.429 0.000 0.671 172 G HN 0.817 nan 8.290 nan 0.000 0.485 173 F N 2.185 122.337 119.950 0.338 0.000 2.856 173 F HA 0.555 5.087 4.527 0.009 0.000 0.333 173 F C 0.632 176.508 175.800 0.127 0.000 1.200 173 F CA -0.869 57.233 58.000 0.169 0.000 1.128 173 F CB 0.228 39.222 39.000 -0.009 0.000 1.172 173 F HN 0.050 nan 8.300 nan 0.000 0.511 174 L N 2.873 124.161 121.223 0.109 0.000 2.514 174 L HA 0.061 4.407 4.340 0.009 0.000 0.280 174 L C -1.090 175.729 176.870 -0.084 0.000 1.223 174 L CA -0.993 53.860 54.840 0.021 0.000 0.864 174 L CB 0.340 42.441 42.059 0.071 0.000 1.118 174 L HN -0.025 nan 8.230 nan 0.000 0.494 175 P HA -0.139 nan 4.420 nan 0.000 0.219 175 P C 1.589 178.875 177.300 -0.022 0.000 1.146 175 P CA 0.688 63.723 63.100 -0.109 0.000 0.808 175 P CB 0.175 31.831 31.700 -0.074 0.000 0.779 176 V N 0.262 120.189 119.914 0.022 0.000 2.343 176 V HA -0.242 3.883 4.120 0.009 0.000 0.247 176 V C 2.097 178.267 176.094 0.127 0.000 1.051 176 V CA 1.949 64.291 62.300 0.070 0.000 1.036 176 V CB -1.343 30.523 31.823 0.072 0.000 0.654 176 V HN 0.227 nan 8.190 nan 0.000 0.451 177 E N -0.021 120.261 120.200 0.137 0.000 2.190 177 E HA -0.039 4.316 4.350 0.009 0.000 0.191 177 E C 2.388 179.121 176.600 0.222 0.000 0.978 177 E CA 0.321 56.863 56.400 0.237 0.000 0.839 177 E CB -0.158 29.692 29.700 0.250 0.000 0.787 177 E HN 0.538 nan 8.360 nan 0.000 0.473 178 R N 1.113 121.678 120.500 0.109 0.000 2.120 178 R HA -0.057 4.289 4.340 0.009 0.000 0.234 178 R C 2.379 178.748 176.300 0.114 0.000 1.123 178 R CA 1.036 57.188 56.100 0.087 0.000 0.975 178 R CB -0.365 29.858 30.300 -0.128 0.000 0.866 178 R HN 0.104 nan 8.270 nan 0.000 0.446 179 A N 1.034 123.906 122.820 0.086 0.000 1.865 179 A HA -0.229 4.096 4.320 0.009 0.000 0.217 179 A C 1.935 179.567 177.584 0.080 0.000 1.191 179 A CA 1.397 53.478 52.037 0.074 0.000 0.623 179 A CB -1.047 17.999 19.000 0.075 0.000 0.826 179 A HN 0.622 nan 8.150 nan 0.000 0.444 180 W N 0.828 122.106 121.300 -0.036 0.000 2.325 180 W HA -0.210 4.455 4.660 0.010 0.000 0.299 180 W C 1.744 178.165 176.519 -0.162 0.000 1.215 180 W CA 2.150 59.429 57.345 -0.110 0.000 1.244 180 W CB -0.176 29.178 29.460 -0.176 0.000 1.140 180 W HN 0.344 nan 8.180 nan 0.000 0.523 181 I N 0.240 120.744 120.570 -0.111 0.000 2.315 181 I HA -0.281 3.894 4.170 0.009 0.000 0.248 181 I C 2.116 178.015 176.117 -0.364 0.000 1.117 181 I CA 1.479 62.558 61.300 -0.368 0.000 1.404 181 I CB -0.817 37.005 38.000 -0.296 0.000 1.071 181 I HN -0.051 nan 8.210 nan 0.000 0.419 182 D N 1.530 121.868 120.400 -0.103 0.000 2.087 182 D HA -0.242 4.403 4.640 0.009 0.000 0.192 182 D C 2.054 178.237 176.300 -0.195 0.000 0.993 182 D CA 1.427 55.400 54.000 -0.045 0.000 0.828 182 D CB -0.285 40.525 40.800 0.017 0.000 0.968 182 D HN 0.272 nan 8.370 nan 0.000 0.448 183 K N -0.069 120.178 120.400 -0.256 0.000 2.034 183 K HA -0.227 4.099 4.320 0.009 0.000 0.214 183 K C 2.239 178.606 176.600 -0.388 0.000 1.051 183 K CA 1.256 57.359 56.287 -0.306 0.000 0.931 183 K CB -0.387 31.908 32.500 -0.342 0.000 0.715 183 K HN 0.018 nan 8.250 nan 0.000 0.446 184 F N 1.687 121.099 119.950 -0.897 0.000 2.065 184 F HA -0.204 4.330 4.527 0.010 0.000 0.298 184 F C 1.891 177.455 175.800 -0.394 0.000 1.112 184 F CA 1.553 59.007 58.000 -0.910 0.000 1.212 184 F CB -0.468 37.564 39.000 -1.614 0.000 0.975 184 F HN 0.027 nan 8.300 nan 0.000 0.476 185 I N -0.057 120.188 120.570 -0.543 0.000 2.252 185 I HA -0.237 3.939 4.170 0.009 0.000 0.245 185 I C 2.275 178.223 176.117 -0.283 0.000 1.102 185 I CA 1.510 62.562 61.300 -0.413 0.000 1.385 185 I CB -0.535 37.326 38.000 -0.232 0.000 1.064 185 I HN 0.076 nan 8.210 nan 0.000 0.414 186 E N 1.036 121.101 120.200 -0.225 0.000 2.209 186 E HA -0.184 4.171 4.350 0.009 0.000 0.196 186 E C 1.601 178.087 176.600 -0.190 0.000 0.993 186 E CA 0.986 57.283 56.400 -0.172 0.000 0.819 186 E CB -0.134 29.483 29.700 -0.137 0.000 0.745 186 E HN 0.397 nan 8.360 nan 0.000 0.477 187 N N -0.771 117.803 118.700 -0.210 0.000 2.521 187 N HA -0.013 4.732 4.740 0.009 0.000 0.188 187 N C 0.207 175.474 175.510 -0.405 0.000 1.146 187 N CA 0.825 53.757 53.050 -0.198 0.000 0.893 187 N CB 0.645 39.098 38.487 -0.057 0.000 0.975 187 N HN 0.234 nan 8.380 nan 0.000 0.451 188 G N 0.656 109.161 108.800 -0.492 0.000 2.309 188 G HA2 -0.201 3.765 3.960 0.009 0.000 0.183 188 G HA3 -0.201 3.765 3.960 0.009 0.000 0.183 188 G C -0.979 173.327 174.900 -0.990 0.000 1.063 188 G CA -0.602 44.115 45.100 -0.638 0.000 0.768 188 G HN 0.301 nan 8.290 nan 0.000 0.490 189 Y N -0.983 119.097 120.300 -0.368 0.000 2.391 189 Y HA 0.574 5.129 4.550 0.009 0.000 0.341 189 Y C 0.375 176.175 175.900 -0.166 0.000 0.965 189 Y CA -1.283 56.597 58.100 -0.367 0.000 1.067 189 Y CB 2.334 40.223 38.460 -0.952 0.000 1.199 189 Y HN 0.135 nan 8.280 nan 0.000 0.450 190 V N 2.242 122.249 119.914 0.156 0.000 2.407 190 V HA 0.115 4.240 4.120 0.009 0.000 0.278 190 V C -0.145 176.012 176.094 0.104 0.000 1.037 190 V CA -0.819 61.543 62.300 0.102 0.000 0.900 190 V CB 1.391 33.236 31.823 0.036 0.000 0.983 190 V HN 0.706 nan 8.190 nan 0.000 0.459 191 D N 4.049 124.398 120.400 -0.085 0.000 2.441 191 D HA -0.002 4.644 4.640 0.009 0.000 0.243 191 D C 1.710 177.923 176.300 -0.146 0.000 1.257 191 D CA 0.522 54.215 54.000 -0.511 0.000 1.027 191 D CB 0.823 41.426 40.800 -0.329 0.000 1.084 191 D HN 0.794 nan 8.370 nan 0.000 0.514 192 T N 0.976 115.500 114.554 -0.051 0.000 2.760 192 T HA -0.294 4.062 4.350 0.009 0.000 0.269 192 T C 1.807 176.669 174.700 0.270 0.000 1.047 192 T CA 0.829 63.010 62.100 0.134 0.000 1.139 192 T CB -0.610 68.382 68.868 0.205 0.000 0.855 192 T HN 0.382 nan 8.240 nan 0.000 0.471 193 F N 2.667 122.689 119.950 0.121 0.000 2.113 193 F HA 0.089 4.621 4.527 0.010 0.000 0.297 193 F C 2.354 178.266 175.800 0.186 0.000 1.103 193 F CA 0.871 58.982 58.000 0.186 0.000 1.248 193 F CB -0.194 38.871 39.000 0.109 0.000 0.999 193 F HN -0.081 nan 8.300 nan 0.000 0.475 194 R N 0.301 120.817 120.500 0.026 0.000 2.293 194 R HA -0.085 4.260 4.340 0.009 0.000 0.219 194 R C 1.971 178.164 176.300 -0.178 0.000 1.091 194 R CA 0.865 56.909 56.100 -0.094 0.000 1.004 194 R CB -1.103 29.226 30.300 0.049 0.000 0.865 194 R HN 0.441 nan 8.270 nan 0.000 0.469 195 M N -1.108 118.366 119.600 -0.209 0.000 2.557 195 M HA -0.041 4.445 4.480 0.009 0.000 0.259 195 M C 0.562 176.394 176.300 -0.781 0.000 1.086 195 M CA 1.398 56.404 55.300 -0.490 0.000 1.096 195 M CB 0.094 32.311 32.600 -0.639 0.000 1.424 195 M HN 0.010 nan 8.290 nan 0.000 0.488 196 F N -2.206 117.595 119.950 -0.249 0.000 2.496 196 F HA 0.230 4.761 4.527 0.006 0.000 0.274 196 F C 0.923 176.539 175.800 -0.306 0.000 0.924 196 F CA -0.512 57.345 58.000 -0.238 0.000 1.147 196 F CB 0.143 39.026 39.000 -0.194 0.000 0.969 196 F HN -0.071 nan 8.300 nan 0.000 0.749 197 N N 0.412 118.884 118.700 -0.380 0.000 2.399 197 N HA 0.217 4.962 4.740 0.009 0.000 0.295 197 N C -0.095 175.232 175.510 -0.305 0.000 1.048 197 N CA 0.338 53.151 53.050 -0.395 0.000 0.886 197 N CB 1.748 39.880 38.487 -0.590 0.000 1.185 197 N HN 0.108 nan 8.380 nan 0.000 0.487 198 S N 0.441 116.066 115.700 -0.125 0.000 2.733 198 S HA 0.203 4.678 4.470 0.009 0.000 0.247 198 S C -0.012 174.585 174.600 -0.006 0.000 1.043 198 S CA -0.571 57.597 58.200 -0.054 0.000 1.066 198 S CB 0.402 63.570 63.200 -0.054 0.000 1.045 198 S HN 0.495 nan 8.310 nan 0.000 0.586 199 D N 4.366 124.767 120.400 0.002 0.000 2.382 199 D HA 0.240 4.885 4.640 0.009 0.000 0.240 199 D C -2.212 174.103 176.300 0.026 0.000 1.146 199 D CA -0.515 53.495 54.000 0.017 0.000 0.897 199 D CB 0.866 41.679 40.800 0.021 0.000 1.197 199 D HN 0.223 nan 8.370 nan 0.000 0.432 200 P HA 0.159 nan 4.420 nan 0.000 0.293 200 P C 0.558 177.786 177.300 -0.120 0.000 1.304 200 P CA -0.223 62.862 63.100 -0.026 0.000 0.767 200 P CB 0.575 32.278 31.700 0.005 0.000 1.247 201 G N -1.424 107.214 108.800 -0.269 0.000 2.166 201 G HA2 -0.185 3.780 3.960 0.009 0.000 0.260 201 G HA3 -0.185 3.780 3.960 0.009 0.000 0.260 201 G C -0.006 174.363 174.900 -0.885 0.000 0.986 201 G CA -0.047 44.730 45.100 -0.538 0.000 0.683 201 G HN 0.566 nan 8.290 nan 0.000 0.527 202 Q N -0.177 119.161 119.800 -0.769 0.000 2.331 202 Q HA 0.644 4.989 4.340 0.009 0.000 0.257 202 Q C -0.260 175.346 176.000 -0.657 0.000 0.957 202 Q CA -0.040 55.479 55.803 -0.474 0.000 0.923 202 Q CB 0.721 29.437 28.738 -0.036 0.000 1.212 202 Q HN 0.612 nan 8.270 nan 0.000 0.443 203 Y N -0.733 119.527 120.300 -0.067 0.000 2.634 203 Y HA 0.453 5.009 4.550 0.010 0.000 0.340 203 Y C 1.116 176.754 175.900 -0.437 0.000 1.058 203 Y CA -0.962 56.963 58.100 -0.292 0.000 1.081 203 Y CB 2.087 40.280 38.460 -0.444 0.000 1.295 203 Y HN 0.518 nan 8.280 nan 0.000 0.487 204 T N -4.030 110.258 114.554 -0.443 0.000 3.192 204 T HA 0.165 4.521 4.350 0.009 0.000 0.295 204 T C -1.070 173.359 174.700 -0.453 0.000 0.947 204 T CA -0.220 61.658 62.100 -0.369 0.000 0.916 204 T CB -0.086 68.704 68.868 -0.130 0.000 1.169 204 T HN 0.603 nan 8.240 nan 0.000 0.540 205 W N 0.900 121.505 121.300 -1.159 0.000 3.274 205 W HA 0.649 5.314 4.660 0.009 0.000 0.327 205 W C -2.590 173.305 176.519 -1.040 0.000 1.172 205 W CA -1.238 55.540 57.345 -0.946 0.000 1.217 205 W CB 1.298 30.297 29.460 -0.769 0.000 1.376 205 W HN 0.120 nan 8.180 nan 0.000 0.507 206 W N 4.558 125.072 121.300 -1.310 0.000 3.211 206 W HA 0.296 4.961 4.660 0.009 0.000 0.335 206 W C -0.136 175.400 176.519 -1.637 0.000 1.113 206 W CA -1.214 55.392 57.345 -1.232 0.000 1.235 206 W CB 1.767 30.891 29.460 -0.560 0.000 1.365 206 W HN 0.301 nan 8.180 nan 0.000 0.476 207 S N 1.769 116.659 115.700 -1.350 0.000 2.593 207 S HA -0.064 4.411 4.470 0.009 0.000 0.300 207 S C 1.029 175.433 174.600 -0.326 0.000 1.267 207 S CA 0.488 58.250 58.200 -0.730 0.000 1.065 207 S CB 0.272 63.284 63.200 -0.313 0.000 0.807 207 S HN 0.408 nan 8.310 nan 0.000 0.499 208 Y N 4.187 124.381 120.300 -0.177 0.000 2.089 208 Y HA -0.121 4.434 4.550 0.009 0.000 0.282 208 Y C 1.621 177.481 175.900 -0.066 0.000 1.139 208 Y CA 1.226 59.270 58.100 -0.092 0.000 1.123 208 Y CB -0.057 38.381 38.460 -0.037 0.000 0.980 208 Y HN 0.653 nan 8.280 nan 0.000 0.493 209 R N 0.291 120.878 120.500 0.145 0.000 2.756 209 R HA 0.008 4.354 4.340 0.009 0.000 0.264 209 R C 0.769 177.091 176.300 0.036 0.000 1.026 209 R CA 0.748 56.891 56.100 0.072 0.000 1.121 209 R CB -0.166 30.174 30.300 0.065 0.000 0.999 209 R HN 0.144 nan 8.270 nan 0.000 0.449 210 T N 1.004 115.575 114.554 0.028 0.000 3.996 210 T HA -0.227 4.128 4.350 0.009 0.000 0.348 210 T C -0.328 174.375 174.700 0.005 0.000 0.757 210 T CA 1.114 63.225 62.100 0.017 0.000 1.898 210 T CB -1.172 67.710 68.868 0.023 0.000 1.861 210 T HN 0.813 nan 8.240 nan 0.000 0.821 211 R N -1.332 119.172 120.500 0.007 0.000 2.841 211 R HA -0.224 4.122 4.340 0.009 0.000 0.224 211 R C 1.590 177.867 176.300 -0.039 0.000 0.809 211 R CA 0.951 57.045 56.100 -0.010 0.000 0.547 211 R CB -1.725 28.567 30.300 -0.014 0.000 1.099 211 R HN 0.681 nan 8.270 nan 0.000 0.503 212 A N 0.427 123.219 122.820 -0.045 0.000 1.898 212 A HA -0.181 4.144 4.320 0.009 0.000 0.216 212 A C 2.124 179.661 177.584 -0.078 0.000 1.181 212 A CA 1.521 53.542 52.037 -0.027 0.000 0.620 212 A CB -0.335 18.656 19.000 -0.016 0.000 0.819 212 A HN 0.500 nan 8.150 nan 0.000 0.442 213 R N -0.377 119.980 120.500 -0.238 0.000 2.113 213 R HA -0.244 4.102 4.340 0.009 0.000 0.244 213 R C 2.069 178.091 176.300 -0.464 0.000 1.142 213 R CA 2.029 57.706 56.100 -0.705 0.000 0.953 213 R CB -0.356 29.528 30.300 -0.693 0.000 0.860 213 R HN 0.687 nan 8.270 nan 0.000 0.438 214 E N -0.385 119.665 120.200 -0.250 0.000 2.233 214 E HA -0.226 4.130 4.350 0.009 0.000 0.199 214 E C 0.865 177.401 176.600 -0.108 0.000 1.004 214 E CA 1.728 58.034 56.400 -0.156 0.000 0.819 214 E CB 0.126 29.771 29.700 -0.092 0.000 0.738 214 E HN 0.412 nan 8.360 nan 0.000 0.478 215 R N -1.324 119.128 120.500 -0.079 0.000 2.592 215 R HA 0.200 4.546 4.340 0.009 0.000 0.439 215 R C 0.175 176.509 176.300 0.057 0.000 0.995 215 R CA 0.214 56.308 56.100 -0.011 0.000 1.141 215 R CB -0.157 30.146 30.300 0.006 0.000 1.495 215 R HN -0.074 nan 8.270 nan 0.000 0.579 216 N N 0.528 119.264 118.700 0.060 0.000 2.741 216 N HA -0.144 4.601 4.740 0.009 0.000 0.250 216 N C -0.917 174.861 175.510 0.446 0.000 1.115 216 N CA 0.824 54.068 53.050 0.323 0.000 0.724 216 N CB -1.107 37.565 38.487 0.307 0.000 1.090 216 N HN 0.248 nan 8.380 nan 0.000 0.558 217 V N 0.333 120.417 119.914 0.282 0.000 2.153 217 V HA 0.602 4.727 4.120 0.009 0.000 0.250 217 V C 1.428 177.577 176.094 0.092 0.000 1.334 217 V CA 0.524 62.909 62.300 0.142 0.000 1.249 217 V CB 0.157 32.031 31.823 0.086 0.000 1.371 217 V HN 0.462 nan 8.190 nan 0.000 0.498 218 G N 1.489 110.119 108.800 -0.283 0.000 3.243 218 G HA2 0.697 4.662 3.960 0.009 0.000 0.248 218 G HA3 0.697 4.662 3.960 0.009 0.000 0.248 218 G C -2.012 172.389 174.900 -0.832 0.000 1.267 218 G CA -0.599 44.174 45.100 -0.546 0.000 0.906 218 G HN 0.340 nan 8.290 nan 0.000 0.592 219 W N -1.005 119.815 121.300 -0.800 0.000 3.031 219 W HA 0.719 5.384 4.660 0.009 0.000 0.337 219 W C -0.097 176.346 176.519 -0.126 0.000 1.187 219 W CA -1.030 56.122 57.345 -0.322 0.000 1.166 219 W CB 1.788 31.252 29.460 0.008 0.000 1.437 219 W HN 0.408 nan 8.180 nan 0.000 0.551 220 R N 2.390 123.029 120.500 0.231 0.000 2.247 220 R HA 0.471 4.816 4.340 0.009 0.000 0.329 220 R C 0.011 176.280 176.300 -0.052 0.000 1.014 220 R CA -0.069 56.035 56.100 0.008 0.000 0.907 220 R CB 0.128 30.389 30.300 -0.065 0.000 1.146 220 R HN 0.722 nan 8.270 nan 0.000 0.499 221 L N 1.612 122.804 121.223 -0.052 0.000 2.717 221 L HA 0.289 4.634 4.340 0.009 0.000 0.239 221 L C -0.144 176.797 176.870 0.117 0.000 1.086 221 L CA -0.044 54.868 54.840 0.119 0.000 0.897 221 L CB 0.459 42.615 42.059 0.161 0.000 1.214 221 L HN 0.466 nan 8.230 nan 0.000 0.508 222 D N 0.239 120.613 120.400 -0.042 0.000 2.274 222 D HA 0.391 5.036 4.640 0.009 0.000 0.239 222 D C -1.103 175.127 176.300 -0.117 0.000 1.104 222 D CA 0.113 54.170 54.000 0.094 0.000 0.840 222 D CB 1.468 42.342 40.800 0.124 0.000 1.100 222 D HN -0.095 nan 8.370 nan 0.000 0.477 223 Y N 0.619 121.119 120.300 0.334 0.000 2.499 223 Y HA 0.421 4.976 4.550 0.008 0.000 0.347 223 Y C -0.365 175.659 175.900 0.208 0.000 0.987 223 Y CA -1.064 57.143 58.100 0.178 0.000 1.044 223 Y CB 1.753 40.185 38.460 -0.046 0.000 1.245 223 Y HN 0.219 nan 8.280 nan 0.000 0.461 224 F N 2.602 122.709 119.950 0.260 0.000 2.411 224 F HA 0.537 5.070 4.527 0.010 0.000 0.352 224 F C -0.986 174.888 175.800 0.124 0.000 1.123 224 F CA -0.602 57.553 58.000 0.258 0.000 1.044 224 F CB 0.722 39.811 39.000 0.149 0.000 1.135 224 F HN 0.284 nan 8.300 nan 0.000 0.461 225 F N 3.412 123.671 119.950 0.515 0.000 2.551 225 F HA 0.684 5.216 4.527 0.008 0.000 0.316 225 F C -0.230 175.818 175.800 0.413 0.000 1.089 225 F CA -0.924 57.319 58.000 0.406 0.000 0.915 225 F CB 1.901 41.174 39.000 0.456 0.000 1.186 225 F HN 0.238 nan 8.300 nan 0.000 0.456 226 V N -0.082 120.148 119.914 0.527 0.000 3.181 226 V HA 0.660 4.785 4.120 0.009 0.000 0.314 226 V C -0.961 175.433 176.094 0.500 0.000 1.173 226 V CA -1.089 61.509 62.300 0.497 0.000 1.052 226 V CB 1.854 33.901 31.823 0.374 0.000 1.123 226 V HN 0.741 nan 8.190 nan 0.000 0.454 227 N N 0.308 119.270 118.700 0.437 0.000 2.524 227 N HA 0.227 4.973 4.740 0.009 0.000 0.283 227 N C 0.610 176.158 175.510 0.063 0.000 1.142 227 N CA -0.470 52.666 53.050 0.142 0.000 0.984 227 N CB 0.974 39.512 38.487 0.084 0.000 1.155 227 N HN 0.770 nan 8.380 nan 0.000 0.467 228 E N 1.331 121.466 120.200 -0.108 0.000 2.136 228 E HA -0.257 4.099 4.350 0.009 0.000 0.202 228 E C 0.741 177.349 176.600 0.012 0.000 1.019 228 E CA 1.840 58.200 56.400 -0.066 0.000 0.819 228 E CB -0.094 29.529 29.700 -0.129 0.000 0.739 228 E HN 0.680 nan 8.360 nan 0.000 0.458 229 E N -0.592 119.625 120.200 0.027 0.000 2.338 229 E HA -0.095 4.260 4.350 0.009 0.000 0.197 229 E C 1.355 178.078 176.600 0.206 0.000 1.007 229 E CA 0.412 56.855 56.400 0.072 0.000 0.849 229 E CB -0.123 29.597 29.700 0.032 0.000 0.774 229 E HN 0.158 nan 8.360 nan 0.000 0.506 230 F N 0.568 120.536 119.950 0.029 0.000 2.717 230 F HA 0.248 4.778 4.527 0.004 0.000 0.297 230 F C 1.656 177.482 175.800 0.043 0.000 1.113 230 F CA -0.008 58.025 58.000 0.054 0.000 1.319 230 F CB 0.202 39.259 39.000 0.095 0.000 1.097 230 F HN -0.202 nan 8.300 nan 0.000 0.595 231 K N 0.629 121.086 120.400 0.094 0.000 2.137 231 K HA -0.283 4.043 4.320 0.009 0.000 0.216 231 K C 2.110 178.667 176.600 -0.071 0.000 1.052 231 K CA 1.972 58.249 56.287 -0.017 0.000 0.939 231 K CB -1.009 31.481 32.500 -0.017 0.000 0.724 231 K HN 0.444 nan 8.250 nan 0.000 0.465 232 G N 1.231 110.014 108.800 -0.028 0.000 2.476 232 G HA2 -0.255 3.710 3.960 0.009 0.000 0.218 232 G HA3 -0.255 3.710 3.960 0.009 0.000 0.218 232 G C 1.219 176.078 174.900 -0.068 0.000 1.164 232 G CA 1.062 46.144 45.100 -0.030 0.000 0.768 232 G HN 0.389 nan 8.290 nan 0.000 0.560 233 K N 0.004 120.312 120.400 -0.153 0.000 2.458 233 K HA 0.230 4.556 4.320 0.009 0.000 0.194 233 K C 0.137 176.558 176.600 -0.298 0.000 1.024 233 K CA -0.199 55.968 56.287 -0.201 0.000 1.108 233 K CB 0.803 33.222 32.500 -0.134 0.000 0.846 233 K HN 0.248 nan 8.250 nan 0.000 0.518 234 V N 1.829 121.584 119.914 -0.265 0.000 2.407 234 V HA 0.202 4.327 4.120 0.009 0.000 0.278 234 V C -0.200 175.936 176.094 0.071 0.000 1.037 234 V CA -0.472 61.742 62.300 -0.143 0.000 0.900 234 V CB 1.024 32.769 31.823 -0.131 0.000 0.983 234 V HN 0.066 nan 8.190 nan 0.000 0.459 235 K N 5.532 125.948 120.400 0.026 0.000 3.010 235 K HA 0.453 4.778 4.320 0.009 0.000 0.211 235 K C -0.363 176.149 176.600 -0.146 0.000 1.146 235 K CA -0.409 55.910 56.287 0.054 0.000 1.070 235 K CB 0.260 32.758 32.500 -0.004 0.000 0.908 235 K HN 0.738 nan 8.250 nan 0.000 0.463 236 R N -0.287 119.993 120.500 -0.367 0.000 7.668 236 R HA -0.052 4.294 4.340 0.009 0.000 0.247 236 R C -2.130 173.897 176.300 -0.456 0.000 0.843 236 R CA 0.001 55.495 56.100 -1.009 0.000 1.897 236 R CB -0.685 29.243 30.300 -0.621 0.000 1.140 236 R HN 0.059 nan 8.270 nan 0.000 0.926 237 S N 4.865 120.232 115.700 -0.555 0.000 2.640 237 S HA 0.807 5.282 4.470 0.009 0.000 0.320 237 S C -1.044 173.721 174.600 0.276 0.000 1.097 237 S CA -0.298 57.907 58.200 0.008 0.000 1.092 237 S CB 0.196 63.510 63.200 0.190 0.000 0.988 237 S HN 0.507 nan 8.310 nan 0.000 0.470 238 W N 4.575 125.886 121.300 0.018 0.000 3.307 238 W HA 0.865 5.530 4.660 0.008 0.000 0.325 238 W C -1.660 174.932 176.519 0.121 0.000 1.255 238 W CA -1.262 56.173 57.345 0.151 0.000 1.006 238 W CB 0.586 30.053 29.460 0.012 0.000 1.608 238 W HN 0.390 nan 8.180 nan 0.000 0.620 239 I N 1.891 122.507 120.570 0.076 0.000 2.466 239 I HA 0.181 4.356 4.170 0.009 0.000 0.289 239 I C -0.762 175.369 176.117 0.023 0.000 1.026 239 I CA -1.089 60.130 61.300 -0.135 0.000 1.078 239 I CB 1.892 39.805 38.000 -0.144 0.000 1.249 239 I HN 0.267 nan 8.210 nan 0.000 0.429 240 L N 5.757 126.921 121.223 -0.097 0.000 2.437 240 L HA 0.172 4.518 4.340 0.009 0.000 0.243 240 L C 1.513 178.380 176.870 -0.006 0.000 1.346 240 L CA 0.527 55.386 54.840 0.031 0.000 1.233 240 L CB -0.222 41.824 42.059 -0.022 0.000 1.436 240 L HN 0.586 nan 8.230 nan 0.000 0.416 241 S N -0.209 115.535 115.700 0.073 0.000 2.469 241 S HA -0.133 4.342 4.470 0.009 0.000 0.238 241 S C 1.307 175.894 174.600 -0.023 0.000 0.998 241 S CA 1.109 59.363 58.200 0.090 0.000 0.957 241 S CB -0.041 63.236 63.200 0.129 0.000 0.764 241 S HN 0.606 nan 8.310 nan 0.000 0.514 242 D N 0.535 120.917 120.400 -0.031 0.000 2.355 242 D HA 0.111 4.757 4.640 0.009 0.000 0.206 242 D C 0.247 176.484 176.300 -0.105 0.000 1.010 242 D CA 0.167 54.132 54.000 -0.058 0.000 0.875 242 D CB 0.099 40.895 40.800 -0.007 0.000 0.966 242 D HN 0.130 nan 8.370 nan 0.000 0.512 243 V N 3.096 122.899 119.914 -0.185 0.000 2.493 243 V HA -0.038 4.088 4.120 0.009 0.000 0.292 243 V C 0.815 176.749 176.094 -0.267 0.000 1.016 243 V CA 0.302 62.384 62.300 -0.362 0.000 1.097 243 V CB 0.452 31.787 31.823 -0.813 0.000 0.947 243 V HN 0.038 nan 8.190 nan 0.000 0.479 244 M N 2.658 122.183 119.600 -0.125 0.000 2.705 244 M HA 0.589 5.074 4.480 0.009 0.000 0.272 244 M C 1.194 177.624 176.300 0.216 0.000 1.172 244 M CA 0.136 55.451 55.300 0.025 0.000 0.901 244 M CB 0.665 33.275 32.600 0.017 0.000 1.516 244 M HN 0.893 nan 8.290 nan 0.000 0.530 245 G N 0.812 109.739 108.800 0.212 0.000 2.142 245 G HA2 -0.128 3.837 3.960 0.009 0.000 0.225 245 G HA3 -0.128 3.837 3.960 0.009 0.000 0.225 245 G C -0.042 175.004 174.900 0.242 0.000 1.015 245 G CA 0.434 45.670 45.100 0.227 0.000 0.716 245 G HN 0.857 nan 8.290 nan 0.000 0.508 246 S N -1.093 114.793 115.700 0.311 0.000 2.586 246 S HA 0.477 4.953 4.470 0.009 0.000 0.277 246 S C 0.678 175.371 174.600 0.155 0.000 1.131 246 S CA 0.609 58.974 58.200 0.275 0.000 0.848 246 S CB 0.891 64.257 63.200 0.276 0.000 1.091 246 S HN 0.511 nan 8.310 nan 0.000 0.453 247 D N 1.308 121.621 120.400 -0.145 0.000 2.194 247 D HA -0.025 4.620 4.640 0.009 0.000 0.204 247 D C 0.649 176.907 176.300 -0.069 0.000 0.964 247 D CA 1.122 54.823 54.000 -0.498 0.000 0.846 247 D CB -0.490 39.699 40.800 -1.018 0.000 0.962 247 D HN 0.612 nan 8.370 nan 0.000 0.490 248 H N -0.338 118.875 119.070 0.240 0.000 2.509 248 H HA 0.403 4.965 4.556 0.009 0.000 0.360 248 H C 0.467 176.100 175.328 0.509 0.000 1.398 248 H CA -0.025 56.253 56.048 0.384 0.000 1.429 248 H CB 1.423 31.406 29.762 0.369 0.000 1.611 248 H HN 0.308 nan 8.280 nan 0.000 0.606 249 C N -0.056 119.566 119.300 0.537 0.000 3.285 249 C HA 0.570 5.036 4.460 0.009 0.000 0.320 249 C C -2.743 172.123 174.990 -0.206 0.000 1.411 249 C CA -2.165 56.959 59.018 0.177 0.000 1.429 249 C CB 1.836 29.721 27.740 0.240 0.000 1.812 249 C HN 0.495 nan 8.230 nan 0.000 0.454 250 P HA 0.534 nan 4.420 nan 0.000 0.281 250 P C -0.950 176.203 177.300 -0.245 0.000 1.249 250 P CA -0.003 62.769 63.100 -0.547 0.000 0.810 250 P CB 0.843 32.072 31.700 -0.784 0.000 1.008 251 I N -1.643 118.852 120.570 -0.124 0.000 2.545 251 I HA 0.806 4.982 4.170 0.009 0.000 0.292 251 I C -0.181 175.773 176.117 -0.271 0.000 1.040 251 I CA -1.040 60.142 61.300 -0.198 0.000 1.068 251 I CB 2.445 40.427 38.000 -0.030 0.000 1.251 251 I HN 0.272 nan 8.210 nan 0.000 0.424 252 G N 4.883 113.074 108.800 -1.015 0.000 2.420 252 G HA2 0.687 4.652 3.960 0.009 0.000 0.331 252 G HA3 0.687 4.652 3.960 0.009 0.000 0.331 252 G C -1.488 172.594 174.900 -1.364 0.000 1.168 252 G CA -0.612 43.526 45.100 -1.602 0.000 0.936 252 G HN 0.614 nan 8.290 nan 0.000 0.479 253 L N 0.020 120.622 121.223 -1.036 0.000 2.279 253 L HA 0.899 5.244 4.340 0.009 0.000 0.262 253 L C -0.458 176.360 176.870 -0.087 0.000 1.019 253 L CA -0.833 53.592 54.840 -0.692 0.000 0.823 253 L CB 2.326 43.582 42.059 -1.338 0.000 1.358 253 L HN 0.813 nan 8.230 nan 0.000 0.432 254 E N 1.455 121.617 120.200 -0.063 0.000 2.354 254 E HA 0.532 4.888 4.350 0.009 0.000 0.283 254 E C -1.276 175.256 176.600 -0.113 0.000 0.938 254 E CA -0.764 55.609 56.400 -0.044 0.000 0.777 254 E CB 1.596 31.312 29.700 0.026 0.000 1.222 254 E HN 0.610 nan 8.360 nan 0.000 0.423 255 I N -0.863 119.631 120.570 -0.125 0.000 4.317 255 I HA 0.675 4.850 4.170 0.009 0.000 0.222 255 I C -0.198 175.874 176.117 -0.075 0.000 1.154 255 I CA -1.016 60.184 61.300 -0.167 0.000 1.457 255 I CB 1.191 39.017 38.000 -0.290 0.000 1.384 255 I HN 0.575 nan 8.210 nan 0.000 0.453 256 E N -0.030 120.151 120.200 -0.031 0.000 2.450 256 E HA 0.547 4.903 4.350 0.009 0.000 0.272 256 E C -1.473 175.189 176.600 0.104 0.000 0.967 256 E CA -1.027 55.394 56.400 0.035 0.000 0.818 256 E CB 2.782 32.498 29.700 0.026 0.000 1.401 256 E HN 0.582 nan 8.360 nan 0.000 0.450 257 L N -0.214 121.067 121.223 0.095 0.000 2.439 257 L HA 0.791 5.137 4.340 0.009 0.000 0.259 257 L C -0.668 176.277 176.870 0.124 0.000 1.129 257 L CA -0.492 54.414 54.840 0.110 0.000 0.803 257 L CB 0.883 42.990 42.059 0.079 0.000 1.161 257 L HN 0.585 nan 8.230 nan 0.000 0.462 258 L N 0.000 121.296 121.223 0.122 0.000 2.949 258 L HA 0.000 4.345 4.340 0.009 0.000 0.249 258 L CA 0.000 54.907 54.840 0.112 0.000 0.813 258 L CB 0.000 42.140 42.059 0.136 0.000 0.961 258 L HN 0.000 nan 8.230 nan 0.000 0.502