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 2g80_1_A DATA FIRST_RESID 17 DATA SEQUENCE DNYSTYLLDI EGTVCPISFV KETLFPYFTN KVPQLVQQDT RDSPVSNILS DATA SEQUENCE QFHIDNKEQL QAHILELVAK DVKDPILKQL QGYVWAHGYE SGQIKAPVYA DATA SEQUENCE DAIDFIKRKK RVFIYSSGSV KAQKLLFGYV QDPNAPAHDS LDLNSYIDGY DATA SEQUENCE FDINTSGKKT ETQSYANILR DIGAKASEVL FLSDNPLELD AAAGVGIATG DATA SEQUENCE LASRPGNAPV PDGQKYQVYK NFETL 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 17 D HA 0.000 nan 4.640 nan 0.000 0.175 17 D C 0.000 176.296 176.300 -0.007 0.000 2.045 17 D CA 0.000 54.032 54.000 0.053 0.000 0.868 17 D CB 0.000 40.879 40.800 0.132 0.000 0.688 18 N N -1.510 117.159 118.700 -0.052 0.000 2.348 18 N HA -0.009 4.736 4.740 0.008 0.000 0.185 18 N C -0.560 174.554 175.510 -0.661 0.000 1.019 18 N CA 1.183 54.020 53.050 -0.355 0.000 0.880 18 N CB -0.390 37.816 38.487 -0.469 0.000 0.965 18 N HN 0.349 nan 8.380 nan 0.000 0.437 19 Y N -1.273 119.002 120.300 -0.042 0.000 2.462 19 Y HA 0.237 4.792 4.550 0.008 0.000 0.346 19 Y C 1.326 177.115 175.900 -0.185 0.000 0.976 19 Y CA -1.092 56.881 58.100 -0.212 0.000 1.044 19 Y CB 1.620 39.752 38.460 -0.547 0.000 1.230 19 Y HN -0.157 nan 8.280 nan 0.000 0.455 20 S N -0.315 115.384 115.700 -0.002 0.000 2.406 20 S HA 0.075 4.550 4.470 0.008 0.000 0.228 20 S C 0.401 175.002 174.600 0.001 0.000 1.020 20 S CA 0.929 59.135 58.200 0.009 0.000 0.965 20 S CB -0.125 63.083 63.200 0.014 0.000 0.798 20 S HN 0.625 nan 8.310 nan 0.000 0.488 21 T N 0.714 115.196 114.554 -0.120 0.000 2.916 21 T HA 0.604 4.959 4.350 0.008 0.000 0.305 21 T C -1.881 172.609 174.700 -0.349 0.000 1.119 21 T CA -0.492 61.570 62.100 -0.063 0.000 1.008 21 T CB 1.453 70.345 68.868 0.040 0.000 1.129 21 T HN 0.232 nan 8.240 nan 0.000 0.480 22 Y N 1.217 121.608 120.300 0.153 0.000 2.391 22 Y HA 0.704 5.259 4.550 0.008 0.000 0.341 22 Y C -0.622 175.416 175.900 0.231 0.000 0.965 22 Y CA -1.156 57.031 58.100 0.145 0.000 1.067 22 Y CB 1.693 40.269 38.460 0.193 0.000 1.199 22 Y HN 0.426 nan 8.280 nan 0.000 0.450 23 L N 4.982 126.418 121.223 0.356 0.000 2.333 23 L HA 0.675 5.020 4.340 0.008 0.000 0.280 23 L C -1.650 175.510 176.870 0.482 0.000 1.004 23 L CA -0.593 54.493 54.840 0.409 0.000 0.820 23 L CB 0.997 43.237 42.059 0.302 0.000 1.247 23 L HN 0.571 nan 8.230 nan 0.000 0.416 24 L N 3.915 125.397 121.223 0.432 0.000 2.362 24 L HA 0.472 4.817 4.340 0.008 0.000 0.275 24 L C -0.575 176.542 176.870 0.412 0.000 0.998 24 L CA -0.926 54.112 54.840 0.330 0.000 0.820 24 L CB 1.867 44.064 42.059 0.230 0.000 1.270 24 L HN 0.558 nan 8.230 nan 0.000 0.415 25 D N 1.550 122.154 120.400 0.340 0.000 2.357 25 D HA 0.219 4.864 4.640 0.008 0.000 0.242 25 D C 0.664 177.120 176.300 0.260 0.000 1.153 25 D CA 0.164 54.340 54.000 0.293 0.000 0.918 25 D CB 1.210 42.097 40.800 0.145 0.000 1.181 25 D HN 0.371 nan 8.370 nan 0.000 0.435 26 I N 0.419 121.134 120.570 0.241 0.000 2.594 26 I HA 0.014 4.189 4.170 0.008 0.000 0.237 26 I C 0.436 176.643 176.117 0.150 0.000 1.071 26 I CA 0.101 61.540 61.300 0.232 0.000 1.427 26 I CB -0.276 37.853 38.000 0.215 0.000 1.218 26 I HN 0.353 nan 8.210 nan 0.000 0.444 27 E N 1.345 121.609 120.200 0.106 0.000 2.299 27 E HA 0.310 4.665 4.350 0.008 0.000 0.272 27 E C 0.704 177.350 176.600 0.077 0.000 1.043 27 E CA 0.756 57.199 56.400 0.071 0.000 0.895 27 E CB 0.432 30.156 29.700 0.040 0.000 1.011 27 E HN 0.510 nan 8.360 nan 0.000 0.432 28 G N 2.634 111.490 108.800 0.093 0.000 2.184 28 G HA2 -0.342 3.623 3.960 0.008 0.000 0.264 28 G HA3 -0.342 3.623 3.960 0.008 0.000 0.264 28 G C 0.959 175.922 174.900 0.105 0.000 0.975 28 G CA 0.773 45.931 45.100 0.097 0.000 0.642 28 G HN 0.572 nan 8.290 nan 0.000 0.536 29 T N -1.137 113.503 114.554 0.144 0.000 3.238 29 T HA 0.264 4.618 4.350 0.008 0.000 0.242 29 T C 2.295 177.119 174.700 0.207 0.000 0.980 29 T CA 1.921 64.119 62.100 0.163 0.000 1.235 29 T CB -0.071 68.892 68.868 0.159 0.000 1.069 29 T HN 1.015 nan 8.240 nan 0.000 0.407 30 V N -1.368 118.699 119.914 0.254 0.000 3.621 30 V HA 0.455 4.580 4.120 0.008 0.000 0.263 30 V C 0.379 176.556 176.094 0.138 0.000 1.272 30 V CA -0.422 62.038 62.300 0.266 0.000 1.080 30 V CB -0.418 31.601 31.823 0.327 0.000 0.816 30 V HN 0.410 nan 8.190 nan 0.000 0.451 31 C N 1.304 120.624 119.300 0.033 0.000 2.563 31 C HA 0.684 5.149 4.460 0.008 0.000 0.314 31 C C -2.727 172.164 174.990 -0.166 0.000 1.199 31 C CA -1.300 57.569 59.018 -0.248 0.000 1.564 31 C CB 1.686 29.321 27.740 -0.175 0.000 2.173 31 C HN 0.299 nan 8.230 nan 0.000 0.485 32 P HA 0.108 nan 4.420 nan 0.000 0.265 32 P C 0.776 178.079 177.300 0.005 0.000 1.193 32 P CA 0.412 63.462 63.100 -0.083 0.000 0.765 32 P CB 0.415 32.028 31.700 -0.145 0.000 0.823 33 I N 2.817 123.414 120.570 0.044 0.000 2.454 33 I HA -0.268 3.907 4.170 0.008 0.000 0.254 33 I C 1.861 177.978 176.117 -0.001 0.000 1.156 33 I CA 1.636 62.950 61.300 0.023 0.000 1.433 33 I CB -0.027 37.989 38.000 0.027 0.000 1.082 33 I HN 0.354 nan 8.210 nan 0.000 0.432 34 S N 0.290 115.997 115.700 0.012 0.000 2.442 34 S HA -0.233 4.242 4.470 0.008 0.000 0.236 34 S C 1.974 176.577 174.600 0.006 0.000 1.007 34 S CA 0.644 58.844 58.200 0.000 0.000 0.965 34 S CB -0.886 62.323 63.200 0.015 0.000 0.773 34 S HN 0.536 nan 8.310 nan 0.000 0.504 35 F N 2.956 122.816 119.950 -0.150 0.000 2.095 35 F HA -0.083 4.449 4.527 0.008 0.000 0.298 35 F C 2.212 177.875 175.800 -0.229 0.000 1.104 35 F CA 1.208 59.097 58.000 -0.184 0.000 1.232 35 F CB -0.820 38.055 39.000 -0.208 0.000 0.987 35 F HN 0.098 nan 8.300 nan 0.000 0.475 36 V N 0.411 120.067 119.914 -0.430 0.000 2.295 36 V HA -0.288 3.837 4.120 0.008 0.000 0.246 36 V C 2.683 178.385 176.094 -0.654 0.000 1.049 36 V CA 2.832 64.715 62.300 -0.696 0.000 1.024 36 V CB -1.580 29.841 31.823 -0.668 0.000 0.648 36 V HN 0.463 nan 8.190 nan 0.000 0.447 37 K N -0.377 119.775 120.400 -0.414 0.000 2.137 37 K HA -0.061 4.264 4.320 0.008 0.000 0.202 37 K C 1.899 178.446 176.600 -0.088 0.000 1.052 37 K CA 1.226 57.380 56.287 -0.220 0.000 0.961 37 K CB -0.479 31.947 32.500 -0.124 0.000 0.741 37 K HN 0.644 nan 8.250 nan 0.000 0.452 38 E N -0.442 119.703 120.200 -0.091 0.000 2.158 38 E HA -0.039 4.315 4.350 0.008 0.000 0.191 38 E C 1.478 178.059 176.600 -0.032 0.000 0.982 38 E CA 1.575 57.956 56.400 -0.032 0.000 0.823 38 E CB 0.383 30.079 29.700 -0.006 0.000 0.766 38 E HN 0.567 nan 8.360 nan 0.000 0.468 39 T N 0.067 114.543 114.554 -0.130 0.000 3.182 39 T HA 0.142 4.497 4.350 0.008 0.000 0.244 39 T C 1.900 176.480 174.700 -0.200 0.000 0.981 39 T CA -0.227 61.779 62.100 -0.158 0.000 1.182 39 T CB -0.078 68.686 68.868 -0.174 0.000 1.043 39 T HN -0.050 nan 8.240 nan 0.000 0.424 40 L N 0.453 121.372 121.223 -0.508 0.000 2.005 40 L HA -0.014 4.331 4.340 0.008 0.000 0.207 40 L C 2.457 179.609 176.870 0.471 0.000 1.072 40 L CA 1.444 56.082 54.840 -0.336 0.000 0.744 40 L CB -0.545 40.955 42.059 -0.931 0.000 0.895 40 L HN 0.167 nan 8.230 nan 0.000 0.433 41 F N 0.250 120.290 119.950 0.151 0.000 2.069 41 F HA -0.099 4.432 4.527 0.007 0.000 0.298 41 F C 0.020 175.982 175.800 0.269 0.000 1.113 41 F CA 0.800 58.968 58.000 0.280 0.000 1.214 41 F CB -2.545 36.548 39.000 0.155 0.000 0.978 41 F HN 0.074 nan 8.300 nan 0.000 0.474 42 P HA -0.214 nan 4.420 nan 0.000 0.215 42 P C 1.664 179.075 177.300 0.186 0.000 1.153 42 P CA 1.423 64.644 63.100 0.202 0.000 0.853 42 P CB -0.352 31.428 31.700 0.135 0.000 0.788 43 Y N -0.547 119.850 120.300 0.163 0.000 2.097 43 Y HA -0.259 4.296 4.550 0.008 0.000 0.282 43 Y C 2.250 178.279 175.900 0.214 0.000 1.152 43 Y CA 1.622 59.818 58.100 0.158 0.000 1.136 43 Y CB -1.066 37.475 38.460 0.135 0.000 0.975 43 Y HN -0.145 nan 8.280 nan 0.000 0.498 44 F N 0.912 121.038 119.950 0.294 0.000 2.102 44 F HA -0.192 4.340 4.527 0.009 0.000 0.298 44 F C 2.670 178.435 175.800 -0.058 0.000 1.105 44 F CA 2.465 60.524 58.000 0.098 0.000 1.239 44 F CB -1.035 38.028 39.000 0.104 0.000 0.991 44 F HN 0.177 nan 8.300 nan 0.000 0.474 45 T N -1.429 113.059 114.554 -0.109 0.000 2.833 45 T HA -0.176 4.179 4.350 0.008 0.000 0.269 45 T C 1.724 176.271 174.700 -0.254 0.000 1.054 45 T CA 1.462 63.417 62.100 -0.241 0.000 1.135 45 T CB -0.725 68.115 68.868 -0.046 0.000 0.869 45 T HN 0.260 nan 8.240 nan 0.000 0.466 46 N N 1.403 119.983 118.700 -0.199 0.000 2.244 46 N HA 0.004 4.748 4.740 0.008 0.000 0.183 46 N C 1.784 177.132 175.510 -0.271 0.000 1.016 46 N CA 0.815 53.742 53.050 -0.204 0.000 0.866 46 N CB -0.163 38.218 38.487 -0.176 0.000 0.980 46 N HN 0.393 nan 8.380 nan 0.000 0.430 47 K N 0.582 120.759 120.400 -0.372 0.000 2.305 47 K HA 0.123 4.448 4.320 0.008 0.000 0.199 47 K C 1.962 178.362 176.600 -0.333 0.000 1.047 47 K CA 0.081 56.163 56.287 -0.342 0.000 0.976 47 K CB -0.343 31.948 32.500 -0.348 0.000 0.765 47 K HN 0.000 nan 8.250 nan 0.000 0.474 48 V N 2.140 121.774 119.914 -0.466 0.000 2.252 48 V HA -0.229 3.895 4.120 0.008 0.000 0.249 48 V C -0.837 175.104 176.094 -0.256 0.000 1.056 48 V CA 2.071 64.110 62.300 -0.434 0.000 1.022 48 V CB -1.252 30.249 31.823 -0.535 0.000 0.641 48 V HN 0.170 nan 8.190 nan 0.000 0.445 49 P HA -0.231 nan 4.420 nan 0.000 0.215 49 P C 1.938 179.165 177.300 -0.121 0.000 1.157 49 P CA 2.015 65.027 63.100 -0.147 0.000 0.874 49 P CB -0.204 31.420 31.700 -0.127 0.000 0.790 50 Q N -0.532 119.196 119.800 -0.120 0.000 2.061 50 Q HA -0.158 4.187 4.340 0.008 0.000 0.204 50 Q C 2.244 178.194 176.000 -0.084 0.000 0.984 50 Q CA 1.472 57.220 55.803 -0.092 0.000 0.846 50 Q CB -1.469 27.216 28.738 -0.088 0.000 0.902 50 Q HN 0.262 nan 8.270 nan 0.000 0.421 51 L N -0.281 120.884 121.223 -0.097 0.000 2.093 51 L HA -0.108 4.237 4.340 0.008 0.000 0.208 51 L C 2.583 179.405 176.870 -0.080 0.000 1.085 51 L CA 1.272 56.065 54.840 -0.078 0.000 0.755 51 L CB -0.428 41.587 42.059 -0.073 0.000 0.904 51 L HN 0.241 nan 8.230 nan 0.000 0.435 52 V N -0.547 119.309 119.914 -0.097 0.000 2.283 52 V HA -0.266 3.859 4.120 0.008 0.000 0.243 52 V C 2.372 178.425 176.094 -0.069 0.000 1.039 52 V CA 1.577 63.825 62.300 -0.086 0.000 1.016 52 V CB -0.529 31.230 31.823 -0.107 0.000 0.650 52 V HN 0.461 nan 8.190 nan 0.000 0.449 53 Q N 0.365 120.122 119.800 -0.071 0.000 2.170 53 Q HA -0.113 4.231 4.340 0.008 0.000 0.203 53 Q C 1.528 177.500 176.000 -0.047 0.000 0.976 53 Q CA 1.387 57.155 55.803 -0.057 0.000 0.858 53 Q CB -0.295 28.409 28.738 -0.057 0.000 0.907 53 Q HN 0.789 nan 8.270 nan 0.000 0.433 54 Q N 0.981 120.752 119.800 -0.048 0.000 2.361 54 Q HA 0.386 4.731 4.340 0.008 0.000 0.250 54 Q C -0.262 175.715 176.000 -0.039 0.000 1.023 54 Q CA 0.528 56.307 55.803 -0.039 0.000 0.915 54 Q CB -0.117 28.599 28.738 -0.037 0.000 1.238 54 Q HN 0.485 nan 8.270 nan 0.000 0.451 55 D N 1.896 122.277 120.400 -0.033 0.000 3.163 55 D HA 0.386 5.031 4.640 0.008 0.000 0.284 55 D C -0.012 176.271 176.300 -0.028 0.000 1.368 55 D CA 0.045 54.026 54.000 -0.032 0.000 0.895 55 D CB 0.193 nan 40.800 nan 0.000 1.061 55 D HN 0.542 nan 8.370 nan 0.000 0.496 56 T N 0.775 115.312 114.554 -0.028 0.000 2.743 56 T HA 0.433 4.787 4.350 0.008 0.000 0.290 56 T C 2.262 176.946 174.700 -0.027 0.000 0.908 56 T CA 0.282 62.368 62.100 -0.024 0.000 1.092 56 T CB 0.989 69.846 68.868 -0.019 0.000 0.882 56 T HN 0.567 nan 8.240 nan 0.000 0.531 57 R N 2.271 122.757 120.500 -0.023 0.000 2.185 57 R HA -0.103 4.242 4.340 0.008 0.000 0.247 57 R C 1.863 178.148 176.300 -0.025 0.000 1.159 57 R CA 2.304 58.390 56.100 -0.024 0.000 0.988 57 R CB -1.819 nan 30.300 nan 0.000 0.871 57 R HN 0.851 nan 8.270 nan 0.000 0.458 58 D N -0.025 120.363 120.400 -0.021 0.000 2.328 58 D HA 0.301 4.945 4.640 0.008 0.000 0.226 58 D C 0.744 177.031 176.300 -0.021 0.000 1.066 58 D CA 0.403 54.392 54.000 -0.018 0.000 0.861 58 D CB -0.002 nan 40.800 nan 0.000 0.912 58 D HN 0.578 nan 8.370 nan 0.000 0.521 59 S N 1.115 116.796 115.700 -0.032 0.000 2.593 59 S HA 0.337 4.812 4.470 0.008 0.000 0.269 59 S C -1.468 173.098 174.600 -0.058 0.000 1.334 59 S CA -0.878 57.299 58.200 -0.038 0.000 1.015 59 S CB 1.664 64.831 63.200 -0.054 0.000 0.912 59 S HN 0.144 nan 8.310 nan 0.000 0.541 60 P HA -0.047 nan 4.420 nan 0.000 0.217 60 P C 1.462 178.627 177.300 -0.224 0.000 1.150 60 P CA 0.380 63.439 63.100 -0.069 0.000 0.832 60 P CB 0.052 31.776 31.700 0.040 0.000 0.787 61 V N -0.574 119.102 119.914 -0.396 0.000 2.667 61 V HA -0.168 3.957 4.120 0.008 0.000 0.252 61 V C 2.445 178.382 176.094 -0.262 0.000 1.065 61 V CA 2.306 64.269 62.300 -0.561 0.000 1.083 61 V CB -1.082 30.307 31.823 -0.723 0.000 0.692 61 V HN 0.148 nan 8.190 nan 0.000 0.468 62 S N 0.508 116.107 115.700 -0.167 0.000 2.383 62 S HA -0.178 4.297 4.470 0.008 0.000 0.227 62 S C 1.796 176.340 174.600 -0.093 0.000 1.026 62 S CA 1.807 59.946 58.200 -0.101 0.000 0.981 62 S CB -0.461 62.696 63.200 -0.072 0.000 0.818 62 S HN 0.764 nan 8.310 nan 0.000 0.472 63 N N 1.538 120.177 118.700 -0.103 0.000 2.188 63 N HA 0.027 4.772 4.740 0.008 0.000 0.184 63 N C 1.721 177.154 175.510 -0.129 0.000 1.018 63 N CA 1.355 54.347 53.050 -0.096 0.000 0.858 63 N CB -0.511 37.929 38.487 -0.078 0.000 0.989 63 N HN 0.479 nan 8.380 nan 0.000 0.426 64 I N 0.900 121.378 120.570 -0.153 0.000 2.163 64 I HA -0.207 3.968 4.170 0.008 0.000 0.240 64 I C 2.083 178.092 176.117 -0.180 0.000 1.081 64 I CA 0.820 62.010 61.300 -0.183 0.000 1.353 64 I CB -0.292 37.602 38.000 -0.176 0.000 1.054 64 I HN 0.023 nan 8.210 nan 0.000 0.407 65 L N 0.610 121.794 121.223 -0.064 0.000 2.079 65 L HA -0.223 4.122 4.340 0.008 0.000 0.210 65 L C 2.815 179.719 176.870 0.056 0.000 1.081 65 L CA 1.745 56.646 54.840 0.101 0.000 0.752 65 L CB -0.704 41.392 42.059 0.061 0.000 0.896 65 L HN 0.403 nan 8.230 nan 0.000 0.433 66 S N -0.861 114.796 115.700 -0.071 0.000 2.419 66 S HA -0.233 4.241 4.470 0.008 0.000 0.233 66 S C 1.742 176.147 174.600 -0.324 0.000 1.016 66 S CA 0.817 58.947 58.200 -0.117 0.000 0.974 66 S CB -0.393 62.755 63.200 -0.087 0.000 0.786 66 S HN 0.511 nan 8.310 nan 0.000 0.492 67 Q N -0.336 119.217 119.800 -0.412 0.000 2.515 67 Q HA 0.100 4.445 4.340 0.008 0.000 0.212 67 Q C 0.820 176.366 176.000 -0.757 0.000 0.970 67 Q CA 0.574 55.979 55.803 -0.662 0.000 0.941 67 Q CB -0.333 28.150 28.738 -0.426 0.000 0.998 67 Q HN 0.659 nan 8.270 nan 0.000 0.518 68 F N -0.329 119.403 119.950 -0.362 0.000 2.456 68 F HA -0.025 4.506 4.527 0.008 0.000 0.298 68 F C 0.601 176.288 175.800 -0.188 0.000 1.104 68 F CA 0.664 58.547 58.000 -0.195 0.000 1.435 68 F CB 0.078 39.028 39.000 -0.084 0.000 1.078 68 F HN 0.216 nan 8.300 nan 0.000 0.546 69 H N -0.621 118.506 119.070 0.096 0.000 2.839 69 H HA -0.137 4.423 4.556 0.008 0.000 0.298 69 H C -0.255 175.072 175.328 -0.001 0.000 1.224 69 H CA 0.671 56.734 56.048 0.026 0.000 1.144 69 H CB -2.351 27.411 29.762 0.000 0.000 1.372 69 H HN 0.248 nan 8.280 nan 0.000 0.408 70 I N 1.030 121.632 120.570 0.054 0.000 2.411 70 I HA 0.111 4.285 4.170 0.008 0.000 0.284 70 I C 0.677 176.791 176.117 -0.004 0.000 1.012 70 I CA -0.486 60.809 61.300 -0.009 0.000 1.119 70 I CB 1.673 39.620 38.000 -0.089 0.000 1.261 70 I HN -0.142 nan 8.210 nan 0.000 0.448 71 D N 2.833 123.231 120.400 -0.002 0.000 2.183 71 D HA -0.069 4.575 4.640 0.008 0.000 0.205 71 D C 0.876 177.165 176.300 -0.018 0.000 0.962 71 D CA 0.953 54.950 54.000 -0.005 0.000 0.849 71 D CB 0.120 40.920 40.800 0.000 0.000 0.978 71 D HN 0.451 nan 8.370 nan 0.000 0.488 72 N N 1.680 120.365 118.700 -0.025 0.000 2.431 72 N HA -0.041 4.704 4.740 0.008 0.000 0.265 72 N C 0.799 176.285 175.510 -0.040 0.000 1.184 72 N CA 0.065 53.097 53.050 -0.030 0.000 0.943 72 N CB 0.804 39.274 38.487 -0.029 0.000 1.080 72 N HN 0.003 nan 8.380 nan 0.000 0.477 73 K N 2.872 123.249 120.400 -0.040 0.000 2.097 73 K HA -0.205 4.120 4.320 0.008 0.000 0.206 73 K C 1.995 178.561 176.600 -0.058 0.000 1.049 73 K CA 1.813 58.070 56.287 -0.050 0.000 0.933 73 K CB 0.001 32.473 32.500 -0.046 0.000 0.717 73 K HN 0.716 nan 8.250 nan 0.000 0.442 74 E N 1.781 121.951 120.200 -0.048 0.000 2.072 74 E HA -0.225 4.130 4.350 0.008 0.000 0.191 74 E C 1.849 178.419 176.600 -0.049 0.000 0.985 74 E CA 1.377 57.748 56.400 -0.048 0.000 0.801 74 E CB -0.645 29.032 29.700 -0.038 0.000 0.750 74 E HN 0.485 nan 8.360 nan 0.000 0.452 75 Q N -0.920 118.853 119.800 -0.045 0.000 2.079 75 Q HA -0.022 4.323 4.340 0.008 0.000 0.200 75 Q C 2.410 178.378 176.000 -0.053 0.000 0.974 75 Q CA 1.317 57.094 55.803 -0.042 0.000 0.840 75 Q CB -0.176 28.536 28.738 -0.044 0.000 0.898 75 Q HN 0.476 nan 8.270 nan 0.000 0.430 76 L N 1.063 122.239 121.223 -0.078 0.000 2.046 76 L HA -0.236 4.109 4.340 0.008 0.000 0.208 76 L C 2.397 179.178 176.870 -0.147 0.000 1.077 76 L CA 1.919 56.685 54.840 -0.123 0.000 0.747 76 L CB -0.615 41.374 42.059 -0.115 0.000 0.896 76 L HN 0.219 nan 8.230 nan 0.000 0.432 77 Q N -0.788 118.940 119.800 -0.121 0.000 2.020 77 Q HA -0.231 4.113 4.340 0.008 0.000 0.202 77 Q C 2.166 178.094 176.000 -0.121 0.000 0.982 77 Q CA 2.073 57.796 55.803 -0.134 0.000 0.838 77 Q CB -0.288 28.383 28.738 -0.111 0.000 0.899 77 Q HN 0.634 nan 8.270 nan 0.000 0.423 78 A N -0.038 122.734 122.820 -0.080 0.000 1.908 78 A HA -0.275 4.050 4.320 0.008 0.000 0.218 78 A C 1.815 179.367 177.584 -0.053 0.000 1.181 78 A CA 2.000 54.002 52.037 -0.059 0.000 0.627 78 A CB -1.077 17.902 19.000 -0.034 0.000 0.818 78 A HN 0.705 nan 8.150 nan 0.000 0.445 79 H N -0.265 118.716 119.070 -0.149 0.000 2.321 79 H HA -0.039 4.521 4.556 0.008 0.000 0.300 79 H C 1.750 176.951 175.328 -0.211 0.000 1.087 79 H CA 2.042 57.992 56.048 -0.163 0.000 1.319 79 H CB -0.239 29.412 29.762 -0.184 0.000 1.379 79 H HN 0.435 nan 8.280 nan 0.000 0.501 80 I N -0.074 120.323 120.570 -0.287 0.000 2.179 80 I HA -0.271 3.904 4.170 0.008 0.000 0.242 80 I C 2.165 178.164 176.117 -0.196 0.000 1.088 80 I CA 1.159 62.264 61.300 -0.326 0.000 1.357 80 I CB -0.224 37.585 38.000 -0.318 0.000 1.051 80 I HN 0.275 nan 8.210 nan 0.000 0.409 81 L N 0.204 121.328 121.223 -0.166 0.000 2.141 81 L HA -0.203 4.142 4.340 0.008 0.000 0.209 81 L C 2.568 179.369 176.870 -0.115 0.000 1.094 81 L CA 1.250 56.018 54.840 -0.120 0.000 0.763 81 L CB -0.584 41.410 42.059 -0.109 0.000 0.908 81 L HN 0.322 nan 8.230 nan 0.000 0.437 82 E N 0.855 120.968 120.200 -0.145 0.000 2.047 82 E HA -0.208 4.146 4.350 0.008 0.000 0.191 82 E C 2.359 178.864 176.600 -0.159 0.000 0.987 82 E CA 0.991 57.310 56.400 -0.134 0.000 0.799 82 E CB -0.023 29.595 29.700 -0.136 0.000 0.752 82 E HN 0.452 nan 8.360 nan 0.000 0.449 83 L N 0.442 121.518 121.223 -0.246 0.000 2.042 83 L HA -0.197 4.148 4.340 0.008 0.000 0.210 83 L C 2.547 179.326 176.870 -0.152 0.000 1.076 83 L CA 0.813 55.530 54.840 -0.206 0.000 0.749 83 L CB -0.418 41.499 42.059 -0.236 0.000 0.893 83 L HN 0.118 nan 8.230 nan 0.000 0.432 84 V N 0.050 119.862 119.914 -0.169 0.000 2.270 84 V HA -0.270 3.854 4.120 0.008 0.000 0.245 84 V C 2.785 178.806 176.094 -0.123 0.000 1.043 84 V CA 1.823 63.975 62.300 -0.245 0.000 1.014 84 V CB -0.950 30.745 31.823 -0.213 0.000 0.645 84 V HN 0.475 nan 8.190 nan 0.000 0.447 85 A N -0.212 122.571 122.820 -0.061 0.000 1.940 85 A HA -0.242 4.083 4.320 0.008 0.000 0.219 85 A C 2.139 179.730 177.584 0.012 0.000 1.176 85 A CA 1.963 53.998 52.037 -0.004 0.000 0.631 85 A CB -0.404 18.588 19.000 -0.014 0.000 0.814 85 A HN 0.588 nan 8.150 nan 0.000 0.446 86 K N -1.042 119.350 120.400 -0.013 0.000 2.417 86 K HA 0.081 4.405 4.320 0.008 0.000 0.196 86 K C -0.167 176.446 176.600 0.023 0.000 1.023 86 K CA 0.413 56.702 56.287 0.004 0.000 1.122 86 K CB 0.177 32.669 32.500 -0.013 0.000 0.850 86 K HN 0.366 nan 8.250 nan 0.000 0.521 87 D N 1.143 121.563 120.400 0.032 0.000 2.689 87 D HA -0.146 4.499 4.640 0.008 0.000 0.237 87 D C -1.009 175.317 176.300 0.044 0.000 1.148 87 D CA 0.310 54.354 54.000 0.072 0.000 0.656 87 D CB -0.882 40.002 40.800 0.141 0.000 1.050 87 D HN -0.117 nan 8.370 nan 0.000 0.426 88 V N 1.641 121.554 119.914 -0.002 0.000 2.488 88 V HA 0.139 4.264 4.120 0.008 0.000 0.277 88 V C 0.898 177.000 176.094 0.013 0.000 1.046 88 V CA -0.237 62.066 62.300 0.005 0.000 0.986 88 V CB 1.575 33.387 31.823 -0.017 0.000 0.989 88 V HN 0.040 nan 8.190 nan 0.000 0.475 89 K N 3.745 124.167 120.400 0.036 0.000 2.142 89 K HA 0.279 4.604 4.320 0.008 0.000 0.250 89 K C -0.395 176.228 176.600 0.038 0.000 1.148 89 K CA -0.199 56.113 56.287 0.042 0.000 1.040 89 K CB 0.005 32.538 32.500 0.055 0.000 1.569 89 K HN 0.666 nan 8.250 nan 0.000 0.361 90 D N 2.871 123.290 120.400 0.033 0.000 2.303 90 D HA 0.204 4.849 4.640 0.008 0.000 0.236 90 D C -1.535 174.770 176.300 0.008 0.000 1.068 90 D CA -2.351 51.675 54.000 0.044 0.000 0.830 90 D CB 1.778 42.641 40.800 0.104 0.000 1.109 90 D HN 0.047 nan 8.370 nan 0.000 0.496 91 P HA -0.109 nan 4.420 nan 0.000 0.222 91 P C 1.511 178.753 177.300 -0.095 0.000 1.147 91 P CA 0.436 63.515 63.100 -0.035 0.000 0.790 91 P CB 0.527 32.212 31.700 -0.026 0.000 0.780 92 I N -0.769 119.699 120.570 -0.170 0.000 2.353 92 I HA -0.134 4.041 4.170 0.008 0.000 0.248 92 I C 2.430 178.398 176.117 -0.248 0.000 1.119 92 I CA 0.690 61.769 61.300 -0.370 0.000 1.417 92 I CB -1.693 35.829 38.000 -0.796 0.000 1.078 92 I HN -0.033 nan 8.210 nan 0.000 0.421 93 L N 1.463 122.676 121.223 -0.018 0.000 2.017 93 L HA -0.180 4.165 4.340 0.008 0.000 0.208 93 L C 2.432 179.213 176.870 -0.149 0.000 1.073 93 L CA 1.946 56.839 54.840 0.088 0.000 0.745 93 L CB -0.660 41.430 42.059 0.052 0.000 0.894 93 L HN 0.019 nan 8.230 nan 0.000 0.432 94 K N -0.208 120.111 120.400 -0.136 0.000 2.103 94 K HA -0.183 4.142 4.320 0.008 0.000 0.207 94 K C 2.101 178.618 176.600 -0.139 0.000 1.048 94 K CA 1.669 57.866 56.287 -0.149 0.000 0.930 94 K CB -0.587 31.892 32.500 -0.036 0.000 0.716 94 K HN 0.577 nan 8.250 nan 0.000 0.444 95 Q N 0.172 119.915 119.800 -0.095 0.000 2.046 95 Q HA -0.093 4.252 4.340 0.008 0.000 0.200 95 Q C 2.115 178.093 176.000 -0.036 0.000 0.975 95 Q CA 0.896 56.667 55.803 -0.053 0.000 0.836 95 Q CB -0.215 28.482 28.738 -0.067 0.000 0.896 95 Q HN 0.096 nan 8.270 nan 0.000 0.428 96 L N 1.106 122.301 121.223 -0.047 0.000 2.046 96 L HA -0.233 4.112 4.340 0.008 0.000 0.208 96 L C 2.127 178.997 176.870 0.000 0.000 1.077 96 L CA 1.826 56.704 54.840 0.063 0.000 0.747 96 L CB -0.394 41.802 42.059 0.229 0.000 0.896 96 L HN 0.192 nan 8.230 nan 0.000 0.432 97 Q N -0.837 118.677 119.800 -0.477 0.000 2.096 97 Q HA -0.181 4.164 4.340 0.008 0.000 0.204 97 Q C 2.105 177.652 176.000 -0.756 0.000 0.982 97 Q CA 1.514 56.607 55.803 -1.184 0.000 0.850 97 Q CB -0.640 27.054 28.738 -1.739 0.000 0.901 97 Q HN 0.708 nan 8.270 nan 0.000 0.422 98 G N 0.073 108.723 108.800 -0.250 0.000 2.446 98 G HA2 -0.326 3.639 3.960 0.008 0.000 0.217 98 G HA3 -0.326 3.639 3.960 0.008 0.000 0.217 98 G C 1.185 176.185 174.900 0.168 0.000 1.168 98 G CA 0.991 46.143 45.100 0.087 0.000 0.771 98 G HN 0.407 nan 8.290 nan 0.000 0.551 99 Y N 1.077 121.395 120.300 0.030 0.000 2.128 99 Y HA -0.156 4.399 4.550 0.008 0.000 0.284 99 Y C 2.883 178.866 175.900 0.139 0.000 1.154 99 Y CA 1.943 60.090 58.100 0.079 0.000 1.149 99 Y CB -0.311 38.177 38.460 0.047 0.000 0.976 99 Y HN 0.042 nan 8.280 nan 0.000 0.505 100 V N -0.812 119.255 119.914 0.255 0.000 2.307 100 V HA -0.285 3.840 4.120 0.008 0.000 0.245 100 V C 2.131 178.445 176.094 0.368 0.000 1.045 100 V CA 1.839 64.307 62.300 0.281 0.000 1.024 100 V CB -0.838 31.202 31.823 0.363 0.000 0.651 100 V HN 0.551 nan 8.190 nan 0.000 0.449 101 W N 0.265 121.694 121.300 0.217 0.000 2.381 101 W HA -0.059 4.605 4.660 0.007 0.000 0.301 101 W C 2.745 179.287 176.519 0.038 0.000 1.205 101 W CA 1.223 58.587 57.345 0.030 0.000 1.285 101 W CB -1.465 28.031 29.460 0.060 0.000 1.133 101 W HN 0.309 nan 8.180 nan 0.000 0.521 102 A N -0.067 122.948 122.820 0.326 0.000 1.883 102 A HA -0.291 4.034 4.320 0.008 0.000 0.217 102 A C 1.850 179.464 177.584 0.050 0.000 1.186 102 A CA 2.369 54.520 52.037 0.191 0.000 0.624 102 A CB -1.361 17.707 19.000 0.113 0.000 0.822 102 A HN 0.430 nan 8.150 nan 0.000 0.444 103 H N -0.682 118.353 119.070 -0.059 0.000 2.357 103 H HA 0.042 4.603 4.556 0.008 0.000 0.301 103 H C 2.152 177.457 175.328 -0.039 0.000 1.082 103 H CA 1.813 57.816 56.048 -0.074 0.000 1.342 103 H CB -0.570 29.128 29.762 -0.108 0.000 1.389 103 H HN 0.332 nan 8.280 nan 0.000 0.511 104 G N -0.569 108.202 108.800 -0.047 0.000 2.446 104 G HA2 -0.321 3.644 3.960 0.008 0.000 0.217 104 G HA3 -0.321 3.644 3.960 0.008 0.000 0.217 104 G C 1.225 175.858 174.900 -0.446 0.000 1.168 104 G CA 1.148 46.050 45.100 -0.330 0.000 0.771 104 G HN 0.434 nan 8.290 nan 0.000 0.551 105 Y N 0.924 120.982 120.300 -0.404 0.000 2.114 105 Y HA -0.025 4.530 4.550 0.008 0.000 0.284 105 Y C 2.916 178.343 175.900 -0.789 0.000 1.143 105 Y CA 1.573 59.298 58.100 -0.625 0.000 1.135 105 Y CB -0.436 37.519 38.460 -0.842 0.000 0.980 105 Y HN 0.294 nan 8.280 nan 0.000 0.499 106 E N -0.464 119.415 120.200 -0.536 0.000 2.110 106 E HA -0.164 4.190 4.350 0.008 0.000 0.193 106 E C 2.105 178.584 176.600 -0.202 0.000 0.988 106 E CA 1.490 57.694 56.400 -0.327 0.000 0.804 106 E CB -0.234 29.372 29.700 -0.155 0.000 0.745 106 E HN 0.458 nan 8.360 nan 0.000 0.458 107 S N -0.824 114.689 115.700 -0.311 0.000 2.561 107 S HA 0.117 4.592 4.470 0.008 0.000 0.225 107 S C 1.627 176.144 174.600 -0.139 0.000 0.977 107 S CA 0.352 58.398 58.200 -0.256 0.000 0.926 107 S CB 0.370 63.304 63.200 -0.444 0.000 0.769 107 S HN 0.381 nan 8.310 nan 0.000 0.533 108 G N 1.137 109.861 108.800 -0.128 0.000 2.143 108 G HA2 -0.309 3.656 3.960 0.008 0.000 0.249 108 G HA3 -0.309 3.656 3.960 0.008 0.000 0.249 108 G C 0.625 175.482 174.900 -0.072 0.000 0.981 108 G CA 0.453 45.519 45.100 -0.058 0.000 0.665 108 G HN 0.576 nan 8.290 nan 0.000 0.528 109 Q N -0.436 119.286 119.800 -0.130 0.000 2.311 109 Q HA 0.281 4.626 4.340 0.008 0.000 0.203 109 Q C 1.371 177.249 176.000 -0.204 0.000 0.954 109 Q CA 1.326 57.066 55.803 -0.104 0.000 0.885 109 Q CB 0.205 28.939 28.738 -0.006 0.000 0.963 109 Q HN 0.952 nan 8.270 nan 0.000 0.471 110 I N -3.024 117.361 120.570 -0.309 0.000 2.722 110 I HA 0.543 4.718 4.170 0.008 0.000 0.295 110 I C -1.465 174.596 176.117 -0.094 0.000 1.161 110 I CA -1.284 59.827 61.300 -0.316 0.000 1.032 110 I CB 2.280 39.854 38.000 -0.711 0.000 1.244 110 I HN -0.294 nan 8.210 nan 0.000 0.421 111 K N 3.367 123.791 120.400 0.040 0.000 2.468 111 K HA 0.740 5.065 4.320 0.008 0.000 0.252 111 K C -0.975 175.598 176.600 -0.046 0.000 0.932 111 K CA -0.770 55.585 56.287 0.114 0.000 0.794 111 K CB 2.657 35.176 32.500 0.033 0.000 1.241 111 K HN 0.820 nan 8.250 nan 0.000 0.428 112 A N 3.552 126.309 122.820 -0.105 0.000 2.347 112 A HA 0.293 4.617 4.320 0.008 0.000 0.287 112 A C -2.090 175.134 177.584 -0.600 0.000 1.199 112 A CA -1.266 50.407 52.037 -0.607 0.000 0.851 112 A CB -0.342 18.410 19.000 -0.413 0.000 1.118 112 A HN 0.385 nan 8.150 nan 0.000 0.525 113 P HA 0.143 nan 4.420 nan 0.000 0.230 113 P C -0.376 176.607 177.300 -0.528 0.000 1.791 113 P CA 0.090 62.862 63.100 -0.546 0.000 1.020 113 P CB -0.126 31.259 31.700 -0.526 0.000 1.977 114 V N 3.575 123.263 119.914 -0.378 0.000 2.637 114 V HA 0.005 4.130 4.120 0.008 0.000 0.296 114 V C 0.758 176.708 176.094 -0.241 0.000 1.046 114 V CA -0.223 61.909 62.300 -0.280 0.000 1.066 114 V CB -0.691 31.084 31.823 -0.079 0.000 0.968 114 V HN 0.285 nan 8.190 nan 0.000 0.483 115 Y N 2.862 123.093 120.300 -0.114 0.000 2.712 115 Y HA 0.150 4.705 4.550 0.008 0.000 0.333 115 Y C 1.492 177.328 175.900 -0.106 0.000 1.225 115 Y CA 0.567 58.587 58.100 -0.134 0.000 1.499 115 Y CB 0.161 38.500 38.460 -0.202 0.000 1.288 115 Y HN 0.754 nan 8.280 nan 0.000 0.575 116 A N 2.551 125.410 122.820 0.065 0.000 1.917 116 A HA -0.267 4.058 4.320 0.008 0.000 0.219 116 A C 2.039 179.632 177.584 0.015 0.000 1.182 116 A CA 2.056 54.103 52.037 0.016 0.000 0.633 116 A CB -0.710 18.291 19.000 0.003 0.000 0.819 116 A HN 0.924 nan 8.150 nan 0.000 0.448 117 D N 0.018 120.416 120.400 -0.004 0.000 2.219 117 D HA -0.014 4.631 4.640 0.008 0.000 0.205 117 D C 1.798 178.123 176.300 0.042 0.000 0.970 117 D CA 1.298 55.292 54.000 -0.010 0.000 0.851 117 D CB -0.352 40.395 40.800 -0.087 0.000 0.943 117 D HN 0.419 nan 8.370 nan 0.000 0.488 118 A N 0.986 123.813 122.820 0.011 0.000 1.970 118 A HA 0.042 4.367 4.320 0.008 0.000 0.216 118 A C 2.480 180.178 177.584 0.191 0.000 1.170 118 A CA 0.413 52.531 52.037 0.135 0.000 0.645 118 A CB -0.576 18.485 19.000 0.101 0.000 0.816 118 A HN 0.217 nan 8.150 nan 0.000 0.447 119 I N 0.123 120.751 120.570 0.096 0.000 2.179 119 I HA -0.255 3.920 4.170 0.008 0.000 0.242 119 I C 1.847 177.955 176.117 -0.016 0.000 1.088 119 I CA 1.575 62.894 61.300 0.032 0.000 1.357 119 I CB -0.427 37.568 38.000 -0.008 0.000 1.051 119 I HN 0.237 nan 8.210 nan 0.000 0.409 120 D N 0.525 120.932 120.400 0.012 0.000 2.117 120 D HA -0.214 4.431 4.640 0.008 0.000 0.197 120 D C 1.917 178.224 176.300 0.011 0.000 0.987 120 D CA 1.251 55.242 54.000 -0.015 0.000 0.829 120 D CB -0.433 40.376 40.800 0.015 0.000 0.961 120 D HN 0.267 nan 8.370 nan 0.000 0.460 121 F N 1.356 121.277 119.950 -0.049 0.000 2.069 121 F HA -0.164 4.367 4.527 0.008 0.000 0.298 121 F C 2.222 177.948 175.800 -0.124 0.000 1.113 121 F CA 1.292 59.251 58.000 -0.069 0.000 1.214 121 F CB -0.261 38.765 39.000 0.044 0.000 0.978 121 F HN -0.143 nan 8.300 nan 0.000 0.474 122 I N 0.382 121.015 120.570 0.106 0.000 2.208 122 I HA -0.325 3.849 4.170 0.008 0.000 0.245 122 I C 2.264 178.270 176.117 -0.184 0.000 1.097 122 I CA 1.567 62.842 61.300 -0.041 0.000 1.363 122 I CB -0.498 37.511 38.000 0.015 0.000 1.051 122 I HN 0.135 nan 8.210 nan 0.000 0.413 123 K N 0.555 120.771 120.400 -0.307 0.000 2.211 123 K HA -0.152 4.173 4.320 0.008 0.000 0.203 123 K C 2.116 178.588 176.600 -0.213 0.000 1.050 123 K CA 1.128 57.120 56.287 -0.491 0.000 0.945 123 K CB -0.057 32.057 32.500 -0.642 0.000 0.732 123 K HN 0.470 nan 8.250 nan 0.000 0.451 124 R N 0.042 120.414 120.500 -0.213 0.000 2.206 124 R HA 0.113 4.458 4.340 0.008 0.000 0.198 124 R C 0.257 176.430 176.300 -0.211 0.000 0.986 124 R CA -0.029 55.965 56.100 -0.177 0.000 1.029 124 R CB 0.163 30.366 30.300 -0.161 0.000 0.966 124 R HN -0.220 nan 8.270 nan 0.000 0.487 125 K N 2.003 122.186 120.400 -0.362 0.000 2.270 125 K HA 0.103 4.428 4.320 0.008 0.000 0.276 125 K C 0.245 176.760 176.600 -0.143 0.000 1.023 125 K CA 0.040 56.121 56.287 -0.344 0.000 0.955 125 K CB 1.393 33.461 32.500 -0.721 0.000 0.975 125 K HN 0.112 nan 8.250 nan 0.000 0.471 126 K N 1.532 121.906 120.400 -0.043 0.000 2.155 126 K HA -0.027 4.297 4.320 0.008 0.000 0.203 126 K C 0.261 176.857 176.600 -0.007 0.000 1.052 126 K CA 1.116 57.395 56.287 -0.012 0.000 0.948 126 K CB 0.284 32.791 32.500 0.012 0.000 0.728 126 K HN 0.262 nan 8.250 nan 0.000 0.448 127 R N 1.013 121.543 120.500 0.050 0.000 2.468 127 R HA 0.321 4.666 4.340 0.008 0.000 0.302 127 R C -1.520 174.843 176.300 0.105 0.000 1.041 127 R CA -0.361 55.776 56.100 0.061 0.000 0.899 127 R CB 2.029 32.444 30.300 0.191 0.000 1.167 127 R HN -0.163 nan 8.270 nan 0.000 0.483 128 V N 4.866 124.696 119.914 -0.140 0.000 2.483 128 V HA 0.529 4.654 4.120 0.008 0.000 0.297 128 V C -0.831 175.024 176.094 -0.400 0.000 1.027 128 V CA -0.684 61.569 62.300 -0.077 0.000 0.855 128 V CB 1.564 33.328 31.823 -0.097 0.000 0.995 128 V HN 0.510 nan 8.190 nan 0.000 0.424 129 F N 4.547 124.518 119.950 0.034 0.000 2.532 129 F HA 0.664 5.197 4.527 0.010 0.000 0.321 129 F C -0.067 175.788 175.800 0.092 0.000 1.089 129 F CA -0.918 57.090 58.000 0.013 0.000 0.926 129 F CB 1.868 40.985 39.000 0.195 0.000 1.168 129 F HN 0.177 nan 8.300 nan 0.000 0.459 130 I N 2.647 123.339 120.570 0.203 0.000 2.412 130 I HA 0.248 4.422 4.170 0.008 0.000 0.296 130 I C -1.177 175.259 176.117 0.532 0.000 0.987 130 I CA -0.943 60.545 61.300 0.312 0.000 1.180 130 I CB 1.420 39.566 38.000 0.244 0.000 1.340 130 I HN 0.496 nan 8.210 nan 0.000 0.455 131 Y N 4.890 125.415 120.300 0.376 0.000 2.329 131 Y HA 0.593 5.146 4.550 0.006 0.000 0.328 131 Y C -0.483 175.599 175.900 0.303 0.000 0.992 131 Y CA -0.894 57.406 58.100 0.333 0.000 1.151 131 Y CB 1.620 40.203 38.460 0.205 0.000 1.150 131 Y HN 0.636 nan 8.280 nan 0.000 0.450 132 S N 2.047 117.894 115.700 0.245 0.000 2.618 132 S HA 0.436 4.911 4.470 0.008 0.000 0.277 132 S C 0.489 175.104 174.600 0.024 0.000 1.138 132 S CA -0.006 58.248 58.200 0.089 0.000 0.844 132 S CB 1.140 64.465 63.200 0.208 0.000 1.127 132 S HN 0.724 nan 8.310 nan 0.000 0.474 133 S N 1.366 117.074 115.700 0.014 0.000 2.428 133 S HA 0.165 4.639 4.470 0.008 0.000 0.230 133 S C 1.106 175.767 174.600 0.102 0.000 1.014 133 S CA 0.508 58.733 58.200 0.041 0.000 0.957 133 S CB -0.979 62.245 63.200 0.041 0.000 0.784 133 S HN 1.034 nan 8.310 nan 0.000 0.499 134 G N 2.178 111.055 108.800 0.127 0.000 2.491 134 G HA2 0.411 4.376 3.960 0.008 0.000 0.242 134 G HA3 0.411 4.376 3.960 0.008 0.000 0.242 134 G C 0.080 175.077 174.900 0.162 0.000 1.266 134 G CA -0.000 45.194 45.100 0.157 0.000 0.844 134 G HN 0.607 nan 8.290 nan 0.000 0.571 135 S N 0.698 116.489 115.700 0.151 0.000 2.589 135 S HA 0.043 4.518 4.470 0.008 0.000 0.265 135 S C 1.564 176.235 174.600 0.118 0.000 1.342 135 S CA -0.231 58.047 58.200 0.130 0.000 1.005 135 S CB 1.374 64.635 63.200 0.102 0.000 0.909 135 S HN 0.446 nan 8.310 nan 0.000 0.555 136 V N 2.164 122.135 119.914 0.094 0.000 2.324 136 V HA -0.197 3.928 4.120 0.008 0.000 0.250 136 V C 2.746 178.783 176.094 -0.094 0.000 1.060 136 V CA 2.448 64.762 62.300 0.024 0.000 1.042 136 V CB -1.080 30.759 31.823 0.026 0.000 0.650 136 V HN 1.026 nan 8.190 nan 0.000 0.450 137 K N 0.048 120.432 120.400 -0.027 0.000 2.057 137 K HA -0.164 4.161 4.320 0.008 0.000 0.207 137 K C 2.181 178.795 176.600 0.022 0.000 1.049 137 K CA 1.522 57.797 56.287 -0.020 0.000 0.931 137 K CB -0.332 32.185 32.500 0.029 0.000 0.714 137 K HN 0.441 nan 8.250 nan 0.000 0.440 138 A N 0.871 123.744 122.820 0.089 0.000 1.930 138 A HA -0.193 4.132 4.320 0.008 0.000 0.217 138 A C 1.983 179.621 177.584 0.089 0.000 1.175 138 A CA 1.377 53.508 52.037 0.157 0.000 0.627 138 A CB -0.429 18.713 19.000 0.236 0.000 0.815 138 A HN 0.452 nan 8.150 nan 0.000 0.443 139 Q N -0.257 119.587 119.800 0.073 0.000 2.016 139 Q HA -0.161 4.184 4.340 0.008 0.000 0.200 139 Q C 2.080 178.134 176.000 0.091 0.000 0.978 139 Q CA 1.676 57.562 55.803 0.138 0.000 0.833 139 Q CB -0.223 28.690 28.738 0.292 0.000 0.895 139 Q HN 0.620 nan 8.270 nan 0.000 0.427 140 K N 0.398 120.683 120.400 -0.191 0.000 2.063 140 K HA -0.189 4.136 4.320 0.008 0.000 0.208 140 K C 2.075 178.640 176.600 -0.058 0.000 1.048 140 K CA 1.030 57.177 56.287 -0.233 0.000 0.928 140 K CB -0.217 32.048 32.500 -0.391 0.000 0.713 140 K HN 0.066 nan 8.250 nan 0.000 0.442 141 L N 1.465 122.658 121.223 -0.050 0.000 2.017 141 L HA -0.142 4.202 4.340 0.008 0.000 0.208 141 L C 2.097 178.788 176.870 -0.298 0.000 1.073 141 L CA 1.306 56.113 54.840 -0.055 0.000 0.745 141 L CB -0.432 41.658 42.059 0.053 0.000 0.894 141 L HN 0.163 nan 8.230 nan 0.000 0.432 142 L N -1.620 119.420 121.223 -0.305 0.000 2.012 142 L HA -0.254 4.091 4.340 0.008 0.000 0.210 142 L C 2.149 178.745 176.870 -0.456 0.000 1.073 142 L CA 1.670 56.229 54.840 -0.468 0.000 0.748 142 L CB -0.342 41.470 42.059 -0.412 0.000 0.891 142 L HN 0.205 nan 8.230 nan 0.000 0.431 143 F N -0.245 119.659 119.950 -0.076 0.000 2.604 143 F HA 0.036 4.567 4.527 0.007 0.000 0.298 143 F C 2.289 178.025 175.800 -0.105 0.000 1.131 143 F CA 0.812 58.791 58.000 -0.035 0.000 1.457 143 F CB -0.876 38.178 39.000 0.090 0.000 1.095 143 F HN 0.118 nan 8.300 nan 0.000 0.574 144 G N -1.918 106.830 108.800 -0.087 0.000 2.623 144 G HA2 -0.148 3.817 3.960 0.008 0.000 0.214 144 G HA3 -0.148 3.817 3.960 0.008 0.000 0.214 144 G C -0.023 174.477 174.900 -0.668 0.000 1.138 144 G CA 0.327 45.212 45.100 -0.359 0.000 0.794 144 G HN 0.387 nan 8.290 nan 0.000 0.535 145 Y N 0.138 120.319 120.300 -0.199 0.000 2.477 145 Y HA 0.413 4.967 4.550 0.008 0.000 0.340 145 Y C -0.290 175.539 175.900 -0.119 0.000 0.987 145 Y CA -0.981 57.029 58.100 -0.150 0.000 1.127 145 Y CB 0.925 39.273 38.460 -0.188 0.000 1.139 145 Y HN -0.161 nan 8.280 nan 0.000 0.637 146 V N 1.455 121.365 119.914 -0.007 0.000 2.498 146 V HA 0.144 4.269 4.120 0.008 0.000 0.279 146 V C 0.346 176.423 176.094 -0.027 0.000 1.048 146 V CA -0.764 61.508 62.300 -0.047 0.000 0.967 146 V CB 1.593 33.405 31.823 -0.018 0.000 0.988 146 V HN 0.523 nan 8.190 nan 0.000 0.473 147 Q N 2.878 122.633 119.800 -0.075 0.000 2.300 147 Q HA -0.001 4.344 4.340 0.008 0.000 0.280 147 Q C -0.177 175.792 176.000 -0.051 0.000 1.033 147 Q CA -0.229 55.536 55.803 -0.063 0.000 0.903 147 Q CB 0.527 29.193 28.738 -0.120 0.000 1.195 147 Q HN 0.770 nan 8.270 nan 0.000 0.386 148 D N 5.556 125.943 120.400 -0.022 0.000 2.339 148 D HA 0.098 4.743 4.640 0.008 0.000 0.256 148 D C -1.896 174.381 176.300 -0.038 0.000 1.214 148 D CA -2.183 51.806 54.000 -0.017 0.000 0.877 148 D CB 1.435 42.243 40.800 0.013 0.000 1.111 148 D HN 0.398 nan 8.370 nan 0.000 0.478 149 P HA -0.111 nan 4.420 nan 0.000 0.218 149 P C 0.984 178.256 177.300 -0.046 0.000 1.148 149 P CA 0.802 63.874 63.100 -0.046 0.000 0.822 149 P CB 0.245 31.924 31.700 -0.036 0.000 0.784 150 N N -0.437 118.240 118.700 -0.039 0.000 2.381 150 N HA -0.019 4.726 4.740 0.008 0.000 0.182 150 N C -0.025 175.435 175.510 -0.083 0.000 1.025 150 N CA 0.867 53.890 53.050 -0.045 0.000 0.888 150 N CB -0.022 38.450 38.487 -0.025 0.000 0.965 150 N HN -0.048 nan 8.380 nan 0.000 0.438 151 A N -0.798 121.963 122.820 -0.100 0.000 2.913 151 A HA 0.349 4.674 4.320 0.008 0.000 0.284 151 A C -2.103 175.406 177.584 -0.126 0.000 1.273 151 A CA -0.780 51.133 52.037 -0.207 0.000 0.899 151 A CB 0.386 19.150 19.000 -0.393 0.000 1.444 151 A HN -0.016 nan 8.150 nan 0.000 0.586 152 P HA -0.256 nan 4.420 nan 0.000 0.218 152 P C 1.719 179.009 177.300 -0.016 0.000 1.154 152 P CA 2.553 65.622 63.100 -0.052 0.000 0.872 152 P CB 0.351 32.016 31.700 -0.058 0.000 0.790 153 A N -2.340 120.468 122.820 -0.021 0.000 2.119 153 A HA -0.070 4.254 4.320 0.008 0.000 0.216 153 A C 1.166 178.845 177.584 0.159 0.000 1.152 153 A CA 0.554 52.618 52.037 0.045 0.000 0.708 153 A CB -1.178 17.843 19.000 0.036 0.000 0.805 153 A HN 0.274 nan 8.150 nan 0.000 0.460 154 H N 0.046 119.117 119.070 0.003 0.000 2.307 154 H HA 0.087 4.648 4.556 0.008 0.000 0.349 154 H C -0.421 174.917 175.328 0.015 0.000 1.754 154 H CA -0.955 55.097 56.048 0.008 0.000 1.431 154 H CB 0.225 29.990 29.762 0.005 0.000 1.666 154 H HN 0.273 nan 8.280 nan 0.000 0.582 155 D N 0.776 121.250 120.400 0.124 0.000 2.449 155 D HA -0.043 4.602 4.640 0.008 0.000 0.236 155 D C 0.236 176.587 176.300 0.086 0.000 1.149 155 D CA 0.133 54.182 54.000 0.082 0.000 0.878 155 D CB 0.614 41.444 40.800 0.050 0.000 1.198 155 D HN 0.438 nan 8.370 nan 0.000 0.446 156 S N 1.232 116.988 115.700 0.094 0.000 2.608 156 S HA 0.429 4.904 4.470 0.008 0.000 0.261 156 S C 0.232 174.855 174.600 0.039 0.000 1.314 156 S CA -0.780 57.470 58.200 0.083 0.000 0.992 156 S CB 0.694 63.992 63.200 0.162 0.000 0.935 156 S HN 0.357 nan 8.310 nan 0.000 0.564 157 L N 0.782 122.013 121.223 0.014 0.000 2.331 157 L HA 0.536 4.881 4.340 0.008 0.000 0.275 157 L C -0.477 176.376 176.870 -0.029 0.000 1.022 157 L CA -0.887 53.955 54.840 0.003 0.000 0.812 157 L CB 1.398 43.466 42.059 0.015 0.000 1.257 157 L HN 0.652 nan 8.230 nan 0.000 0.435 158 D N 2.008 122.395 120.400 -0.022 0.000 2.349 158 D HA 0.317 4.962 4.640 0.008 0.000 0.232 158 D C 0.248 176.609 176.300 0.103 0.000 1.071 158 D CA -0.216 53.760 54.000 -0.041 0.000 0.832 158 D CB 1.455 42.193 40.800 -0.104 0.000 1.086 158 D HN 0.389 nan 8.370 nan 0.000 0.504 159 L N 3.243 124.558 121.223 0.154 0.000 2.640 159 L HA 0.138 4.483 4.340 0.008 0.000 0.230 159 L C 1.600 178.594 176.870 0.207 0.000 1.123 159 L CA -0.221 54.786 54.840 0.278 0.000 0.900 159 L CB -0.066 42.138 42.059 0.242 0.000 1.146 159 L HN 0.318 nan 8.230 nan 0.000 0.484 160 N N 0.728 119.497 118.700 0.115 0.000 2.272 160 N HA -0.165 4.580 4.740 0.008 0.000 0.185 160 N C 2.031 177.519 175.510 -0.035 0.000 1.014 160 N CA 1.724 54.825 53.050 0.085 0.000 0.870 160 N CB -0.035 38.498 38.487 0.077 0.000 0.975 160 N HN 0.374 nan 8.380 nan 0.000 0.433 161 S N -0.498 115.109 115.700 -0.155 0.000 2.515 161 S HA -0.054 4.420 4.470 0.008 0.000 0.231 161 S C 1.312 175.599 174.600 -0.523 0.000 0.987 161 S CA 0.405 58.389 58.200 -0.359 0.000 0.936 161 S CB -0.393 62.523 63.200 -0.474 0.000 0.766 161 S HN 0.350 nan 8.310 nan 0.000 0.528 162 Y N 0.774 121.009 120.300 -0.109 0.000 2.449 162 Y HA 0.518 5.072 4.550 0.008 0.000 0.254 162 Y C 0.588 176.350 175.900 -0.230 0.000 1.140 162 Y CA -0.828 57.184 58.100 -0.147 0.000 1.272 162 Y CB 0.101 38.488 38.460 -0.120 0.000 1.114 162 Y HN 0.227 nan 8.280 nan 0.000 0.525 163 I N 1.238 121.703 120.570 -0.175 0.000 2.336 163 I HA 0.087 4.261 4.170 0.008 0.000 0.292 163 I C 0.303 176.119 176.117 -0.501 0.000 0.991 163 I CA -0.145 60.913 61.300 -0.402 0.000 1.227 163 I CB 1.333 39.018 38.000 -0.525 0.000 1.366 163 I HN 0.143 nan 8.210 nan 0.000 0.466 164 D N 4.866 124.844 120.400 -0.703 0.000 2.348 164 D HA 0.155 4.800 4.640 0.008 0.000 0.211 164 D C 0.742 176.571 176.300 -0.785 0.000 0.998 164 D CA 0.477 54.016 54.000 -0.768 0.000 0.873 164 D CB 0.888 41.126 40.800 -0.936 0.000 0.925 164 D HN 0.756 nan 8.370 nan 0.000 0.524 165 G N -0.401 107.843 108.800 -0.926 0.000 2.368 165 G HA2 0.413 4.378 3.960 0.008 0.000 0.293 165 G HA3 0.413 4.378 3.960 0.008 0.000 0.293 165 G C -2.180 172.279 174.900 -0.736 0.000 1.467 165 G CA -0.883 43.900 45.100 -0.529 0.000 0.804 165 G HN -0.019 nan 8.290 nan 0.000 0.535 166 Y N -0.937 119.176 120.300 -0.313 0.000 2.457 166 Y HA 0.755 5.310 4.550 0.007 0.000 0.343 166 Y C -0.750 174.864 175.900 -0.477 0.000 0.994 166 Y CA -0.865 57.117 58.100 -0.196 0.000 1.031 166 Y CB 2.464 40.893 38.460 -0.051 0.000 1.246 166 Y HN 0.483 nan 8.280 nan 0.000 0.449 167 F N 1.791 121.937 119.950 0.326 0.000 2.565 167 F HA 0.527 5.060 4.527 0.010 0.000 0.313 167 F C -0.449 175.580 175.800 0.382 0.000 1.091 167 F CA -0.933 57.203 58.000 0.226 0.000 0.915 167 F CB 1.987 40.961 39.000 -0.043 0.000 1.208 167 F HN 0.561 nan 8.300 nan 0.000 0.453 168 D N 0.401 121.091 120.400 0.482 0.000 2.714 168 D HA 0.366 5.011 4.640 0.008 0.000 0.278 168 D C 0.662 177.184 176.300 0.371 0.000 1.102 168 D CA -0.561 53.674 54.000 0.392 0.000 1.108 168 D CB 0.594 41.540 40.800 0.243 0.000 1.444 168 D HN 0.172 nan 8.370 nan 0.000 0.568 169 I N 0.196 120.908 120.570 0.238 0.000 2.286 169 I HA -0.179 3.996 4.170 0.008 0.000 0.248 169 I C 1.422 177.623 176.117 0.139 0.000 1.115 169 I CA 1.045 62.451 61.300 0.175 0.000 1.392 169 I CB -1.526 36.537 38.000 0.105 0.000 1.065 169 I HN 0.398 nan 8.210 nan 0.000 0.418 170 N N 0.686 119.462 118.700 0.127 0.000 2.171 170 N HA -0.122 4.622 4.740 0.008 0.000 0.184 170 N C 1.971 177.539 175.510 0.097 0.000 1.021 170 N CA 1.991 55.099 53.050 0.096 0.000 0.854 170 N CB -0.671 37.866 38.487 0.083 0.000 0.994 170 N HN 0.511 nan 8.380 nan 0.000 0.426 171 T N -2.978 111.656 114.554 0.133 0.000 2.904 171 T HA 0.115 4.469 4.350 0.008 0.000 0.267 171 T C 1.700 176.457 174.700 0.096 0.000 1.059 171 T CA 1.148 63.329 62.100 0.136 0.000 1.137 171 T CB -0.072 68.919 68.868 0.206 0.000 0.879 171 T HN 0.028 nan 8.240 nan 0.000 0.467 172 S N -0.381 115.361 115.700 0.070 0.000 2.631 172 S HA 0.612 5.087 4.470 0.008 0.000 0.246 172 S C 0.891 175.451 174.600 -0.066 0.000 1.068 172 S CA -0.089 58.063 58.200 -0.081 0.000 0.995 172 S CB 1.008 64.019 63.200 -0.316 0.000 0.944 172 S HN 1.106 nan 8.310 nan 0.000 0.529 173 G N 1.925 110.750 108.800 0.041 0.000 2.434 173 G HA2 -0.044 3.921 3.960 0.008 0.000 0.671 173 G HA3 -0.044 3.921 3.960 0.008 0.000 0.671 173 G C -1.449 173.514 174.900 0.105 0.000 1.280 173 G CA -1.144 43.984 45.100 0.047 0.000 0.975 173 G HN 0.182 nan 8.290 nan 0.000 0.510 174 K N 0.396 120.844 120.400 0.080 0.000 2.382 174 K HA 0.187 4.512 4.320 0.008 0.000 0.275 174 K C 1.319 177.985 176.600 0.109 0.000 1.009 174 K CA 0.065 56.402 56.287 0.083 0.000 0.970 174 K CB 0.906 33.449 32.500 0.071 0.000 0.934 174 K HN 0.512 nan 8.250 nan 0.000 0.479 175 K N 0.633 121.070 120.400 0.061 0.000 2.362 175 K HA -0.096 4.229 4.320 0.008 0.000 0.200 175 K C 1.401 178.175 176.600 0.289 0.000 1.046 175 K CA 1.491 57.824 56.287 0.077 0.000 0.952 175 K CB 0.001 32.439 32.500 -0.102 0.000 0.753 175 K HN 0.683 nan 8.250 nan 0.000 0.466 176 T N -1.186 113.492 114.554 0.205 0.000 3.086 176 T HA 0.122 4.476 4.350 0.008 0.000 0.250 176 T C 0.228 175.044 174.700 0.193 0.000 1.074 176 T CA -0.221 62.000 62.100 0.201 0.000 0.988 176 T CB 0.234 69.178 68.868 0.127 0.000 0.988 176 T HN -0.120 nan 8.240 nan 0.000 0.530 177 E N 1.468 121.792 120.200 0.206 0.000 2.151 177 E HA 0.321 4.676 4.350 0.008 0.000 0.275 177 E C 0.564 177.300 176.600 0.227 0.000 0.936 177 E CA -0.344 56.152 56.400 0.160 0.000 0.777 177 E CB 1.798 31.556 29.700 0.096 0.000 1.108 177 E HN 0.049 nan 8.360 nan 0.000 0.401 178 T N 2.349 117.013 114.554 0.184 0.000 2.737 178 T HA -0.248 4.107 4.350 0.008 0.000 0.269 178 T C 1.638 176.425 174.700 0.146 0.000 1.040 178 T CA 1.799 64.012 62.100 0.188 0.000 1.142 178 T CB 0.080 69.001 68.868 0.087 0.000 0.861 178 T HN 0.349 nan 8.240 nan 0.000 0.456 179 Q N 1.320 121.160 119.800 0.067 0.000 2.152 179 Q HA -0.111 4.234 4.340 0.008 0.000 0.206 179 Q C 2.325 178.287 176.000 -0.064 0.000 0.985 179 Q CA 1.980 57.785 55.803 0.003 0.000 0.863 179 Q CB -0.612 28.126 28.738 -0.000 0.000 0.904 179 Q HN 0.488 nan 8.270 nan 0.000 0.422 180 S N -0.645 114.999 115.700 -0.094 0.000 2.370 180 S HA -0.171 4.303 4.470 0.008 0.000 0.226 180 S C 1.601 175.875 174.600 -0.544 0.000 1.033 180 S CA 1.502 59.527 58.200 -0.291 0.000 1.011 180 S CB -0.544 62.492 63.200 -0.273 0.000 0.852 180 S HN 0.531 nan 8.310 nan 0.000 0.457 181 Y N 1.551 121.708 120.300 -0.239 0.000 2.314 181 Y HA 0.086 4.639 4.550 0.005 0.000 0.293 181 Y C 2.602 178.324 175.900 -0.296 0.000 1.129 181 Y CA 0.413 58.314 58.100 -0.332 0.000 1.201 181 Y CB -0.676 37.627 38.460 -0.261 0.000 0.999 181 Y HN 0.267 nan 8.280 nan 0.000 0.541 182 A N 0.571 123.338 122.820 -0.088 0.000 1.930 182 A HA -0.194 4.131 4.320 0.008 0.000 0.217 182 A C 2.026 179.503 177.584 -0.178 0.000 1.175 182 A CA 1.792 53.765 52.037 -0.108 0.000 0.627 182 A CB -0.599 18.364 19.000 -0.062 0.000 0.815 182 A HN 0.406 nan 8.150 nan 0.000 0.443 183 N N 0.336 118.901 118.700 -0.225 0.000 2.120 183 N HA -0.112 4.633 4.740 0.008 0.000 0.188 183 N C 1.630 176.907 175.510 -0.390 0.000 1.024 183 N CA 1.636 54.534 53.050 -0.254 0.000 0.852 183 N CB -0.481 37.866 38.487 -0.235 0.000 1.003 183 N HN 0.576 nan 8.380 nan 0.000 0.424 184 I N 0.871 121.066 120.570 -0.625 0.000 2.252 184 I HA -0.194 3.981 4.170 0.008 0.000 0.245 184 I C 2.069 177.815 176.117 -0.618 0.000 1.102 184 I CA 0.673 61.385 61.300 -0.980 0.000 1.385 184 I CB -0.198 37.026 38.000 -1.293 0.000 1.064 184 I HN 0.043 nan 8.210 nan 0.000 0.414 185 L N 0.204 121.188 121.223 -0.399 0.000 2.046 185 L HA -0.230 4.115 4.340 0.008 0.000 0.208 185 L C 2.809 179.554 176.870 -0.207 0.000 1.077 185 L CA 1.261 55.942 54.840 -0.265 0.000 0.747 185 L CB -0.644 41.311 42.059 -0.173 0.000 0.896 185 L HN 0.239 nan 8.230 nan 0.000 0.432 186 R N 0.365 120.756 120.500 -0.182 0.000 2.094 186 R HA -0.209 4.136 4.340 0.008 0.000 0.239 186 R C 1.798 178.035 176.300 -0.105 0.000 1.137 186 R CA 2.276 58.304 56.100 -0.121 0.000 0.943 186 R CB -0.289 29.950 30.300 -0.102 0.000 0.850 186 R HN 0.386 nan 8.270 nan 0.000 0.433 187 D N 0.111 120.437 120.400 -0.123 0.000 2.183 187 D HA -0.087 4.558 4.640 0.008 0.000 0.203 187 D C 1.986 178.256 176.300 -0.051 0.000 0.969 187 D CA 0.877 54.867 54.000 -0.017 0.000 0.842 187 D CB -0.077 40.817 40.800 0.156 0.000 0.957 187 D HN 0.341 nan 8.370 nan 0.000 0.484 188 I N 0.507 120.945 120.570 -0.221 0.000 2.286 188 I HA -0.083 4.092 4.170 0.008 0.000 0.245 188 I C 1.013 177.033 176.117 -0.161 0.000 1.104 188 I CA 0.858 61.939 61.300 -0.365 0.000 1.397 188 I CB -0.260 37.398 38.000 -0.570 0.000 1.072 188 I HN 0.069 nan 8.210 nan 0.000 0.417 189 G N 1.890 110.616 108.800 -0.123 0.000 2.422 189 G HA2 -0.007 3.958 3.960 0.008 0.000 0.290 189 G HA3 -0.007 3.958 3.960 0.008 0.000 0.290 189 G C -0.200 174.663 174.900 -0.061 0.000 1.059 189 G CA 0.160 45.219 45.100 -0.067 0.000 1.242 189 G HN 0.731 nan 8.290 nan 0.000 0.520 190 A N -0.021 122.750 122.820 -0.082 0.000 2.574 190 A HA 0.852 5.176 4.320 0.008 0.000 0.297 190 A C -0.047 177.501 177.584 -0.060 0.000 1.062 190 A CA -0.325 51.675 52.037 -0.061 0.000 0.686 190 A CB 1.317 20.276 19.000 -0.069 0.000 1.285 190 A HN 1.127 nan 8.150 nan 0.000 0.403 191 K N 0.780 121.158 120.400 -0.037 0.000 2.401 191 K HA 0.419 4.744 4.320 0.008 0.000 0.278 191 K C 1.575 178.157 176.600 -0.030 0.000 1.018 191 K CA 0.300 56.569 56.287 -0.030 0.000 0.981 191 K CB 1.090 33.580 32.500 -0.016 0.000 0.933 191 K HN 1.444 nan 8.250 nan 0.000 0.477 192 A N 2.065 124.865 122.820 -0.033 0.000 1.927 192 A HA -0.246 4.078 4.320 0.008 0.000 0.220 192 A C 2.285 179.870 177.584 0.001 0.000 1.185 192 A CA 2.581 54.599 52.037 -0.031 0.000 0.639 192 A CB -1.122 17.861 19.000 -0.029 0.000 0.820 192 A HN 0.924 nan 8.150 nan 0.000 0.451 193 S N -0.104 115.608 115.700 0.020 0.000 2.419 193 S HA -0.174 4.300 4.470 0.008 0.000 0.233 193 S C 1.347 176.013 174.600 0.110 0.000 1.016 193 S CA 1.419 59.654 58.200 0.059 0.000 0.974 193 S CB -0.456 62.764 63.200 0.034 0.000 0.786 193 S HN 0.721 nan 8.310 nan 0.000 0.492 194 E N 0.647 120.888 120.200 0.069 0.000 2.502 194 E HA 0.164 4.518 4.350 0.008 0.000 0.194 194 E C -0.578 176.082 176.600 0.100 0.000 1.062 194 E CA -0.041 56.413 56.400 0.091 0.000 0.867 194 E CB 0.340 30.051 29.700 0.019 0.000 0.888 194 E HN 0.353 nan 8.360 nan 0.000 0.510 195 V N 2.009 121.934 119.914 0.018 0.000 2.435 195 V HA 0.235 4.360 4.120 0.008 0.000 0.290 195 V C -0.505 175.394 176.094 -0.326 0.000 1.030 195 V CA -0.882 61.336 62.300 -0.137 0.000 0.881 195 V CB 1.615 33.375 31.823 -0.105 0.000 0.983 195 V HN 0.056 nan 8.190 nan 0.000 0.445 196 L N 5.610 126.463 121.223 -0.617 0.000 2.287 196 L HA 0.621 4.966 4.340 0.008 0.000 0.287 196 L C -1.000 175.789 176.870 -0.135 0.000 1.022 196 L CA -0.203 54.251 54.840 -0.644 0.000 0.814 196 L CB 1.158 42.585 42.059 -1.054 0.000 1.217 196 L HN 0.565 nan 8.230 nan 0.000 0.420 197 F N 6.336 126.156 119.950 -0.216 0.000 2.411 197 F HA 0.622 5.154 4.527 0.009 0.000 0.352 197 F C -1.319 174.404 175.800 -0.128 0.000 1.123 197 F CA -1.120 56.818 58.000 -0.102 0.000 1.044 197 F CB 0.887 39.843 39.000 -0.075 0.000 1.135 197 F HN 0.331 nan 8.300 nan 0.000 0.461 198 L N 5.828 126.802 121.223 -0.415 0.000 2.313 198 L HA 0.640 4.985 4.340 0.008 0.000 0.283 198 L C -0.215 176.286 176.870 -0.615 0.000 1.013 198 L CA -0.549 53.984 54.840 -0.512 0.000 0.816 198 L CB 1.579 43.336 42.059 -0.503 0.000 1.236 198 L HN 0.680 nan 8.230 nan 0.000 0.419 199 S N 0.306 115.659 115.700 -0.577 0.000 2.547 199 S HA 0.249 4.724 4.470 0.008 0.000 0.270 199 S C -0.194 174.270 174.600 -0.227 0.000 1.150 199 S CA -0.663 57.289 58.200 -0.413 0.000 0.850 199 S CB 1.511 64.325 63.200 -0.643 0.000 1.118 199 S HN 0.760 nan 8.310 nan 0.000 0.461 200 D N 1.747 122.084 120.400 -0.104 0.000 2.348 200 D HA 0.009 4.654 4.640 0.008 0.000 0.211 200 D C 0.237 176.502 176.300 -0.058 0.000 0.998 200 D CA 0.209 54.175 54.000 -0.058 0.000 0.873 200 D CB -0.339 40.455 40.800 -0.011 0.000 0.925 200 D HN 0.311 nan 8.370 nan 0.000 0.524 201 N N 1.255 119.913 118.700 -0.069 0.000 2.439 201 N HA 0.169 4.914 4.740 0.008 0.000 0.249 201 N C -1.962 173.509 175.510 -0.064 0.000 1.003 201 N CA -2.096 50.936 53.050 -0.030 0.000 0.942 201 N CB 1.934 40.430 38.487 0.015 0.000 1.115 201 N HN -0.244 nan 8.380 nan 0.000 0.505 202 P HA -0.088 nan 4.420 nan 0.000 0.218 202 P C 1.362 178.690 177.300 0.048 0.000 1.148 202 P CA 1.004 64.093 63.100 -0.019 0.000 0.822 202 P CB 0.384 32.166 31.700 0.136 0.000 0.784 203 L N -0.662 120.602 121.223 0.068 0.000 2.141 203 L HA -0.141 4.204 4.340 0.008 0.000 0.209 203 L C 2.344 179.282 176.870 0.113 0.000 1.094 203 L CA 1.416 56.312 54.840 0.094 0.000 0.763 203 L CB -0.835 41.276 42.059 0.087 0.000 0.908 203 L HN 0.046 nan 8.230 nan 0.000 0.437 204 E N 0.325 120.601 120.200 0.127 0.000 2.046 204 E HA -0.168 4.187 4.350 0.008 0.000 0.190 204 E C 2.363 179.084 176.600 0.203 0.000 0.982 204 E CA 0.930 57.489 56.400 0.265 0.000 0.800 204 E CB -0.098 29.825 29.700 0.372 0.000 0.756 204 E HN 0.437 nan 8.360 nan 0.000 0.449 205 L N 1.351 122.584 121.223 0.015 0.000 2.046 205 L HA -0.209 4.136 4.340 0.008 0.000 0.208 205 L C 2.001 178.859 176.870 -0.020 0.000 1.077 205 L CA 0.926 55.681 54.840 -0.141 0.000 0.747 205 L CB -0.446 41.188 42.059 -0.708 0.000 0.896 205 L HN 0.075 nan 8.230 nan 0.000 0.432 206 D N 0.366 120.821 120.400 0.091 0.000 2.123 206 D HA -0.170 4.475 4.640 0.008 0.000 0.196 206 D C 2.245 178.573 176.300 0.046 0.000 0.992 206 D CA 1.573 55.665 54.000 0.154 0.000 0.833 206 D CB -0.083 40.809 40.800 0.154 0.000 0.954 206 D HN 0.314 nan 8.370 nan 0.000 0.455 207 A N 1.033 123.860 122.820 0.011 0.000 1.877 207 A HA -0.059 4.265 4.320 0.008 0.000 0.216 207 A C 2.327 179.773 177.584 -0.230 0.000 1.186 207 A CA 2.370 54.401 52.037 -0.010 0.000 0.620 207 A CB -0.818 18.279 19.000 0.161 0.000 0.822 207 A HN 0.238 nan 8.150 nan 0.000 0.443 208 A N -0.085 122.356 122.820 -0.632 0.000 1.877 208 A HA 0.129 4.454 4.320 0.008 0.000 0.216 208 A C 2.484 179.915 177.584 -0.255 0.000 1.186 208 A CA 2.169 53.727 52.037 -0.797 0.000 0.620 208 A CB -1.075 17.473 19.000 -0.753 0.000 0.822 208 A HN 1.167 nan 8.150 nan 0.000 0.443 209 A N -0.567 122.193 122.820 -0.100 0.000 2.070 209 A HA 0.134 4.459 4.320 0.008 0.000 0.220 209 A C 2.257 179.838 177.584 -0.005 0.000 1.159 209 A CA 1.699 53.736 52.037 -0.001 0.000 0.656 209 A CB -1.202 17.854 19.000 0.093 0.000 0.800 209 A HN 0.768 nan 8.150 nan 0.000 0.453 210 G N -0.422 108.368 108.800 -0.016 0.000 2.470 210 G HA2 -0.005 3.959 3.960 0.008 0.000 0.220 210 G HA3 -0.005 3.959 3.960 0.008 0.000 0.220 210 G C 1.124 176.022 174.900 -0.003 0.000 1.121 210 G CA 1.407 46.507 45.100 0.001 0.000 0.766 210 G HN 1.045 nan 8.290 nan 0.000 0.553 211 V N -3.195 116.709 119.914 -0.018 0.000 3.271 211 V HA 0.643 4.768 4.120 0.008 0.000 0.327 211 V C 1.454 177.535 176.094 -0.022 0.000 1.389 211 V CA 0.160 62.450 62.300 -0.017 0.000 1.156 211 V CB -0.402 31.414 31.823 -0.013 0.000 1.103 211 V HN 0.874 nan 8.190 nan 0.000 0.453 212 G N 1.060 109.851 108.800 -0.015 0.000 2.159 212 G HA2 -0.244 3.721 3.960 0.008 0.000 0.256 212 G HA3 -0.244 3.721 3.960 0.008 0.000 0.256 212 G C 0.012 174.913 174.900 0.000 0.000 0.977 212 G CA 0.265 45.364 45.100 -0.001 0.000 0.652 212 G HN 0.611 nan 8.290 nan 0.000 0.531 213 I N 1.705 122.260 120.570 -0.025 0.000 2.556 213 I HA 0.438 4.613 4.170 0.008 0.000 0.284 213 I C 1.273 177.391 176.117 0.002 0.000 1.114 213 I CA -0.017 61.264 61.300 -0.031 0.000 1.418 213 I CB 1.135 39.087 38.000 -0.079 0.000 1.394 213 I HN 0.330 nan 8.210 nan 0.000 0.552 214 A N 5.151 127.972 122.820 0.002 0.000 2.445 214 A HA 0.492 4.816 4.320 0.008 0.000 0.242 214 A C 0.306 177.874 177.584 -0.027 0.000 1.075 214 A CA -0.107 51.939 52.037 0.015 0.000 0.777 214 A CB 0.118 19.137 19.000 0.031 0.000 1.013 214 A HN 0.786 nan 8.150 nan 0.000 0.493 215 T N -0.877 113.696 114.554 0.031 0.000 2.907 215 T HA 0.772 5.126 4.350 0.008 0.000 0.292 215 T C -0.247 174.462 174.700 0.015 0.000 1.043 215 T CA -0.093 61.992 62.100 -0.023 0.000 1.003 215 T CB 2.001 70.848 68.868 -0.035 0.000 1.084 215 T HN 1.595 nan 8.240 nan 0.000 0.483 216 G N 1.202 109.950 108.800 -0.086 0.000 2.740 216 G HA2 0.541 4.506 3.960 0.008 0.000 0.296 216 G HA3 0.541 4.506 3.960 0.008 0.000 0.296 216 G C -1.674 173.212 174.900 -0.024 0.000 1.439 216 G CA -0.812 44.367 45.100 0.131 0.000 1.066 216 G HN 0.824 nan 8.290 nan 0.000 0.527 217 L N 2.923 124.178 121.223 0.054 0.000 2.261 217 L HA 0.714 5.059 4.340 0.008 0.000 0.289 217 L C 0.794 177.708 176.870 0.073 0.000 1.059 217 L CA -0.554 54.266 54.840 -0.033 0.000 0.816 217 L CB 0.541 42.598 42.059 -0.004 0.000 1.191 217 L HN 0.688 nan 8.230 nan 0.000 0.431 218 A N 3.747 126.589 122.820 0.037 0.000 2.409 218 A HA 0.541 4.866 4.320 0.008 0.000 0.262 218 A C 0.099 177.696 177.584 0.021 0.000 1.113 218 A CA -0.141 51.955 52.037 0.099 0.000 0.790 218 A CB 0.297 19.368 19.000 0.118 0.000 1.046 218 A HN 0.699 nan 8.150 nan 0.000 0.496 219 S N 2.302 117.999 115.700 -0.004 0.000 2.552 219 S HA 0.672 5.147 4.470 0.008 0.000 0.314 219 S C -0.585 173.942 174.600 -0.122 0.000 1.099 219 S CA -0.781 57.391 58.200 -0.046 0.000 1.070 219 S CB 0.214 63.393 63.200 -0.035 0.000 0.998 219 S HN 0.709 nan 8.310 nan 0.000 0.474 220 R N 3.137 123.564 120.500 -0.122 0.000 2.795 220 R HA 0.530 4.874 4.340 0.008 0.000 0.275 220 R C -3.100 173.152 176.300 -0.081 0.000 0.981 220 R CA -2.495 53.487 56.100 -0.196 0.000 0.917 220 R CB 0.547 30.717 30.300 -0.216 0.000 1.202 220 R HN 0.393 nan 8.270 nan 0.000 0.469 221 P HA 0.086 nan 4.420 nan 0.000 0.264 221 P C 0.705 178.024 177.300 0.031 0.000 1.193 221 P CA 0.939 64.035 63.100 -0.007 0.000 0.763 221 P CB 0.399 32.104 31.700 0.008 0.000 0.810 222 G N 1.855 110.666 108.800 0.019 0.000 2.217 222 G HA2 -0.223 3.742 3.960 0.008 0.000 0.246 222 G HA3 -0.223 3.742 3.960 0.008 0.000 0.246 222 G C 0.401 175.313 174.900 0.021 0.000 0.990 222 G CA -0.387 44.728 45.100 0.024 0.000 0.627 222 G HN 0.529 nan 8.290 nan 0.000 0.522 223 N N 1.125 119.835 118.700 0.016 0.000 2.424 223 N HA 0.598 5.342 4.740 0.008 0.000 0.257 223 N C 0.729 176.244 175.510 0.008 0.000 1.250 223 N CA 0.517 53.574 53.050 0.013 0.000 0.946 223 N CB 0.674 39.164 38.487 0.005 0.000 1.175 223 N HN 0.831 nan 8.380 nan 0.000 0.477 224 A N 1.171 123.997 122.820 0.010 0.000 2.483 224 A HA 0.294 4.619 4.320 0.008 0.000 0.238 224 A C -1.855 175.733 177.584 0.007 0.000 1.070 224 A CA -0.665 51.378 52.037 0.010 0.000 0.770 224 A CB -0.819 18.190 19.000 0.014 0.000 1.008 224 A HN 0.502 nan 8.150 nan 0.000 0.497 225 P HA 0.267 nan 4.420 nan 0.000 0.269 225 P C -0.773 176.532 177.300 0.008 0.000 1.215 225 P CA -0.319 62.783 63.100 0.004 0.000 0.780 225 P CB 0.461 32.163 31.700 0.004 0.000 0.898 226 V N 4.543 124.460 119.914 0.006 0.000 2.408 226 V HA 0.199 4.324 4.120 0.008 0.000 0.267 226 V C -1.783 174.318 176.094 0.011 0.000 1.047 226 V CA -1.263 61.044 62.300 0.012 0.000 0.937 226 V CB 0.215 32.042 31.823 0.008 0.000 0.999 226 V HN 0.611 nan 8.190 nan 0.000 0.472 227 P HA 0.246 nan 4.420 nan 0.000 0.268 227 P C 0.949 178.252 177.300 0.005 0.000 1.205 227 P CA 0.472 63.578 63.100 0.011 0.000 0.771 227 P CB 0.498 32.207 31.700 0.015 0.000 0.858 228 D N 2.043 122.442 120.400 -0.000 0.000 2.133 228 D HA -0.092 4.552 4.640 0.008 0.000 0.195 228 D C 1.260 177.555 176.300 -0.009 0.000 0.997 228 D CA 1.452 55.449 54.000 -0.006 0.000 0.840 228 D CB -0.704 40.092 40.800 -0.007 0.000 0.947 228 D HN 0.612 nan 8.370 nan 0.000 0.452 229 G N 0.159 108.954 108.800 -0.008 0.000 2.857 229 G HA2 0.492 4.456 3.960 0.008 0.000 0.326 229 G HA3 0.492 4.456 3.960 0.008 0.000 0.326 229 G C -0.386 174.504 174.900 -0.016 0.000 0.950 229 G CA 0.133 45.224 45.100 -0.014 0.000 1.400 229 G HN 0.692 nan 8.290 nan 0.000 0.473 230 Q N -0.026 119.761 119.800 -0.022 0.000 2.340 230 Q HA 0.369 4.713 4.340 0.008 0.000 0.276 230 Q C 0.603 176.561 176.000 -0.072 0.000 1.048 230 Q CA -1.095 54.692 55.803 -0.028 0.000 0.832 230 Q CB 1.544 30.296 28.738 0.023 0.000 1.373 230 Q HN 0.274 nan 8.270 nan 0.000 0.409 231 K N 0.463 120.757 120.400 -0.177 0.000 2.288 231 K HA 0.007 4.331 4.320 0.008 0.000 0.201 231 K C -0.499 175.919 176.600 -0.305 0.000 1.048 231 K CA 0.604 56.719 56.287 -0.288 0.000 0.956 231 K CB -0.125 32.118 32.500 -0.428 0.000 0.746 231 K HN 0.496 nan 8.250 nan 0.000 0.461 232 Y N 2.501 122.793 120.300 -0.014 0.000 2.301 232 Y HA 0.122 4.676 4.550 0.006 0.000 0.325 232 Y C 0.469 176.346 175.900 -0.039 0.000 1.203 232 Y CA -0.936 57.156 58.100 -0.014 0.000 1.255 232 Y CB 0.841 39.296 38.460 -0.009 0.000 1.232 232 Y HN 0.065 nan 8.280 nan 0.000 0.501 233 Q N 1.578 121.470 119.800 0.153 0.000 2.313 233 Q HA 0.378 4.723 4.340 0.008 0.000 0.266 233 Q C -1.348 174.577 176.000 -0.126 0.000 0.989 233 Q CA -0.315 55.464 55.803 -0.040 0.000 0.890 233 Q CB 0.580 29.271 28.738 -0.078 0.000 1.200 233 Q HN 0.557 nan 8.270 nan 0.000 0.396 234 V N 5.462 125.239 119.914 -0.230 0.000 2.439 234 V HA 0.254 4.379 4.120 0.008 0.000 0.282 234 V C -0.994 174.871 176.094 -0.382 0.000 1.039 234 V CA -0.480 61.711 62.300 -0.180 0.000 0.913 234 V CB 0.623 32.393 31.823 -0.089 0.000 0.983 234 V HN 0.679 nan 8.190 nan 0.000 0.460 235 Y N 4.089 124.403 120.300 0.024 0.000 2.328 235 Y HA 0.438 4.992 4.550 0.007 0.000 0.333 235 Y C 1.144 177.043 175.900 -0.002 0.000 0.958 235 Y CA -0.824 57.305 58.100 0.048 0.000 1.167 235 Y CB 1.775 40.310 38.460 0.125 0.000 1.151 235 Y HN 0.450 nan 8.280 nan 0.000 0.470 236 K N 1.894 122.333 120.400 0.066 0.000 2.305 236 K HA 0.063 4.388 4.320 0.008 0.000 0.199 236 K C -0.295 176.208 176.600 -0.162 0.000 1.047 236 K CA 0.500 56.752 56.287 -0.059 0.000 0.976 236 K CB -0.117 32.343 32.500 -0.068 0.000 0.765 236 K HN 0.890 nan 8.250 nan 0.000 0.474 237 N N -2.167 116.485 118.700 -0.079 0.000 3.020 237 N HA 0.149 4.893 4.740 0.008 0.000 0.248 237 N C -0.434 175.105 175.510 0.049 0.000 1.480 237 N CA -0.719 52.183 53.050 -0.247 0.000 0.874 237 N CB -0.088 38.283 38.487 -0.192 0.000 1.433 237 N HN -0.313 nan 8.380 nan 0.000 0.530 238 F N -0.214 119.655 119.950 -0.134 0.000 2.641 238 F HA 0.410 4.942 4.527 0.008 0.000 0.302 238 F C 1.476 177.277 175.800 0.002 0.000 1.098 238 F CA -0.628 57.267 58.000 -0.175 0.000 1.318 238 F CB -0.762 37.932 39.000 -0.510 0.000 1.035 238 F HN 0.612 nan 8.300 nan 0.000 0.551 239 E N 0.315 120.614 120.200 0.165 0.000 2.097 239 E HA -0.216 4.139 4.350 0.008 0.000 0.196 239 E C 2.136 178.818 176.600 0.137 0.000 1.000 239 E CA 2.106 58.583 56.400 0.127 0.000 0.804 239 E CB -0.172 29.571 29.700 0.070 0.000 0.740 239 E HN 0.411 nan 8.360 nan 0.000 0.454 240 T N -1.341 113.309 114.554 0.160 0.000 3.088 240 T HA 0.081 4.435 4.350 0.008 0.000 0.259 240 T C 1.024 175.827 174.700 0.171 0.000 1.122 240 T CA -0.040 62.154 62.100 0.158 0.000 1.095 240 T CB -0.075 68.901 68.868 0.180 0.000 0.930 240 T HN -0.095 nan 8.240 nan 0.000 0.508 241 L N 0.000 121.330 121.223 0.178 0.000 2.949 241 L HA 0.000 4.345 4.340 0.008 0.000 0.249 241 L CA 0.000 54.944 54.840 0.174 0.000 0.813 241 L CB 0.000 42.123 42.059 0.107 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502