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 1jc1_1_C DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFISTTG DATA SEQUENCE KLPVPWPTLV TTLXXXVQCF SRYPDHMKRH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNcHNVY DATA SEQUENCE IMADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STcSALSKDP NEKRDHMVLL EFVTAAGI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.606 174.600 0.010 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 3 K N 2.197 122.600 120.400 0.005 0.000 2.078 3 K HA 0.364 4.684 4.320 0.000 0.000 0.203 3 K C 2.211 178.812 176.600 0.001 0.000 1.043 3 K CA 1.536 57.820 56.287 -0.005 0.000 0.960 3 K CB -1.523 nan 32.500 nan 0.000 0.761 3 K HN 1.197 nan 8.250 nan 0.000 0.448 4 G N 1.041 109.855 108.800 0.024 0.000 2.440 4 G HA2 -0.328 3.632 3.960 0.000 0.000 0.218 4 G HA3 -0.328 3.632 3.960 0.000 0.000 0.218 4 G C 1.576 176.590 174.900 0.189 0.000 1.154 4 G CA 1.265 46.403 45.100 0.063 0.000 0.767 4 G HN 0.735 nan 8.290 nan 0.000 0.552 5 E N 0.484 120.809 120.200 0.208 0.000 2.095 5 E HA -0.285 4.065 4.350 0.000 0.000 0.212 5 E C 2.194 178.952 176.600 0.263 0.000 1.044 5 E CA 1.676 58.242 56.400 0.276 0.000 0.857 5 E CB -0.222 29.548 29.700 0.116 0.000 0.764 5 E HN 0.402 nan 8.360 nan 0.000 0.462 6 E N 0.057 120.323 120.200 0.110 0.000 2.284 6 E HA -0.213 4.137 4.350 0.000 0.000 0.200 6 E C 2.002 178.604 176.600 0.003 0.000 1.008 6 E CA 0.683 57.114 56.400 0.052 0.000 0.829 6 E CB -0.227 29.476 29.700 0.005 0.000 0.744 6 E HN 0.304 nan 8.360 nan 0.000 0.491 7 L N -0.745 120.430 121.223 -0.080 0.000 2.465 7 L HA -0.060 4.280 4.340 0.000 0.000 0.224 7 L C 1.403 178.093 176.870 -0.300 0.000 1.145 7 L CA 1.119 55.767 54.840 -0.321 0.000 0.834 7 L CB -0.321 41.390 42.059 -0.579 0.000 0.944 7 L HN 0.036 nan 8.230 nan 0.000 0.451 8 F N -1.952 118.082 119.950 0.139 0.000 2.682 8 F HA 0.249 4.776 4.527 0.000 0.000 0.308 8 F C 2.267 178.160 175.800 0.155 0.000 1.093 8 F CA 0.549 58.665 58.000 0.193 0.000 1.244 8 F CB -1.172 37.935 39.000 0.179 0.000 1.052 8 F HN 0.023 nan 8.300 nan 0.000 0.573 9 T N -0.181 114.516 114.554 0.237 0.000 2.755 9 T HA 0.035 4.385 4.350 0.000 0.000 0.266 9 T C 1.383 176.180 174.700 0.161 0.000 1.041 9 T CA 1.873 64.069 62.100 0.159 0.000 1.147 9 T CB -0.613 nan 68.868 nan 0.000 0.847 9 T HN 0.346 nan 8.240 nan 0.000 0.478 10 G N -1.332 107.575 108.800 0.177 0.000 2.921 10 G HA2 0.523 4.483 3.960 0.000 0.000 0.291 10 G HA3 0.523 4.483 3.960 0.000 0.000 0.291 10 G C -0.842 174.171 174.900 0.187 0.000 1.370 10 G CA -0.058 45.138 45.100 0.160 0.000 0.847 10 G HN 0.384 nan 8.290 nan 0.000 0.532 11 V N -0.135 119.858 119.914 0.132 0.000 2.681 11 V HA 0.185 4.305 4.120 0.000 0.000 0.306 11 V C 0.154 176.320 176.094 0.121 0.000 1.077 11 V CA 0.213 62.571 62.300 0.096 0.000 1.224 11 V CB 0.545 32.395 31.823 0.044 0.000 0.879 11 V HN 0.440 nan 8.190 nan 0.000 0.494 12 V N 7.420 127.404 119.914 0.116 0.000 2.531 12 V HA 0.378 4.498 4.120 0.000 0.000 0.301 12 V C -2.253 173.887 176.094 0.076 0.000 1.034 12 V CA -1.935 60.482 62.300 0.195 0.000 0.865 12 V CB 2.150 34.268 31.823 0.492 0.000 0.995 12 V HN 0.734 nan 8.190 nan 0.000 0.424 13 P HA 0.224 nan 4.420 nan 0.000 0.265 13 P C -0.802 176.533 177.300 0.059 0.000 1.193 13 P CA 0.440 63.570 63.100 0.051 0.000 0.765 13 P CB 0.607 32.352 31.700 0.075 0.000 0.823 14 I N 1.487 122.054 120.570 -0.005 0.000 2.509 14 I HA 0.636 4.806 4.170 0.000 0.000 0.293 14 I C 0.224 176.344 176.117 0.004 0.000 1.020 14 I CA -1.060 60.252 61.300 0.019 0.000 1.088 14 I CB 1.865 39.867 38.000 0.003 0.000 1.267 14 I HN 0.095 nan 8.210 nan 0.000 0.430 15 L N 6.045 127.294 121.223 0.042 0.000 2.409 15 L HA 0.949 5.289 4.340 0.000 0.000 0.272 15 L C -1.013 175.910 176.870 0.088 0.000 0.980 15 L CA -0.662 54.207 54.840 0.047 0.000 0.826 15 L CB 1.707 nan 42.059 nan 0.000 1.268 15 L HN 0.395 nan 8.230 nan 0.000 0.407 16 V N 1.109 121.099 119.914 0.126 0.000 2.760 16 V HA 0.875 4.995 4.120 0.000 0.000 0.309 16 V C -0.892 175.329 176.094 0.211 0.000 1.077 16 V CA -0.877 61.541 62.300 0.198 0.000 0.910 16 V CB 1.781 33.808 31.823 0.340 0.000 1.008 16 V HN 0.921 nan 8.190 nan 0.000 0.424 17 E N 2.994 123.295 120.200 0.168 0.000 2.256 17 E HA 0.703 5.053 4.350 0.000 0.000 0.268 17 E C -1.502 175.179 176.600 0.134 0.000 0.877 17 E CA -0.553 55.938 56.400 0.151 0.000 0.757 17 E CB 2.912 32.676 29.700 0.107 0.000 1.183 17 E HN 0.641 nan 8.360 nan 0.000 0.418 18 L N 2.366 123.674 121.223 0.143 0.000 2.386 18 L HA 0.480 4.820 4.340 0.000 0.000 0.271 18 L C -1.319 175.612 176.870 0.101 0.000 0.993 18 L CA -0.471 54.441 54.840 0.119 0.000 0.819 18 L CB 1.603 43.738 42.059 0.126 0.000 1.294 18 L HN 0.206 nan 8.230 nan 0.000 0.414 19 D N 4.729 125.148 120.400 0.032 0.000 2.477 19 D HA 0.415 5.055 4.640 0.000 0.000 0.239 19 D C 0.026 176.207 176.300 -0.199 0.000 1.102 19 D CA -0.094 53.871 54.000 -0.057 0.000 0.901 19 D CB 1.678 42.444 40.800 -0.056 0.000 1.026 19 D HN 0.658 nan 8.370 nan 0.000 0.515 20 G N 0.892 109.430 108.800 -0.437 0.000 2.332 20 G HA2 0.402 4.362 3.960 0.000 0.000 0.310 20 G HA3 0.402 4.362 3.960 0.000 0.000 0.310 20 G C -0.624 173.541 174.900 -1.226 0.000 1.123 20 G CA -0.391 44.063 45.100 -1.077 0.000 0.873 20 G HN 0.168 nan 8.290 nan 0.000 0.460 21 D N 1.772 121.747 120.400 -0.708 0.000 2.476 21 D HA 0.319 4.959 4.640 0.000 0.000 0.251 21 D C -0.958 175.199 176.300 -0.238 0.000 1.291 21 D CA -0.258 53.481 54.000 -0.434 0.000 0.939 21 D CB 1.864 42.511 40.800 -0.255 0.000 1.221 21 D HN 0.121 nan 8.370 nan 0.000 0.567 22 V N 4.433 124.265 119.914 -0.137 0.000 2.305 22 V HA 0.341 4.461 4.120 0.000 0.000 0.275 22 V C 0.240 176.447 176.094 0.189 0.000 1.020 22 V CA -0.898 61.428 62.300 0.043 0.000 0.811 22 V CB 0.888 32.713 31.823 0.004 0.000 1.031 22 V HN 0.579 nan 8.190 nan 0.000 0.439 23 N N 3.956 122.764 118.700 0.181 0.000 2.746 23 N HA -0.181 4.559 4.740 0.000 0.000 0.250 23 N C 1.188 176.731 175.510 0.056 0.000 1.055 23 N CA 1.526 54.691 53.050 0.191 0.000 0.699 23 N CB -1.025 37.646 38.487 0.306 0.000 0.919 23 N HN 1.494 nan 8.380 nan 0.000 0.548 24 G N -0.900 107.858 108.800 -0.069 0.000 2.155 24 G HA2 -0.339 3.621 3.960 0.000 0.000 0.257 24 G HA3 -0.339 3.621 3.960 0.000 0.000 0.257 24 G C -0.234 174.436 174.900 -0.383 0.000 0.983 24 G CA 0.835 45.798 45.100 -0.229 0.000 0.676 24 G HN 0.791 nan 8.290 nan 0.000 0.528 25 H N 0.386 119.426 119.070 -0.049 0.000 2.638 25 H HA 0.667 5.223 4.556 0.000 0.000 0.317 25 H C 0.475 175.713 175.328 -0.150 0.000 1.006 25 H CA 0.389 56.412 56.048 -0.041 0.000 1.222 25 H CB 1.243 31.013 29.762 0.015 0.000 1.419 25 H HN 0.593 nan 8.280 nan 0.000 0.489 26 K N 2.869 123.228 120.400 -0.069 0.000 2.156 26 K HA 0.808 5.128 4.320 0.000 0.000 0.250 26 K C -0.932 175.544 176.600 -0.207 0.000 0.955 26 K CA -0.618 55.491 56.287 -0.296 0.000 0.855 26 K CB 1.131 33.474 32.500 -0.262 0.000 1.101 26 K HN 0.644 nan 8.250 nan 0.000 0.434 27 F N -2.052 117.870 119.950 -0.046 0.000 2.773 27 F HA 0.712 5.239 4.527 0.000 0.000 0.314 27 F C -0.249 175.524 175.800 -0.045 0.000 1.160 27 F CA -1.018 56.951 58.000 -0.052 0.000 0.920 27 F CB 1.367 40.309 39.000 -0.098 0.000 1.323 27 F HN 0.457 nan 8.300 nan 0.000 0.457 28 S N 0.868 116.743 115.700 0.292 0.000 2.521 28 S HA 0.827 5.297 4.470 0.000 0.000 0.295 28 S C -1.700 173.035 174.600 0.226 0.000 1.098 28 S CA -0.471 57.861 58.200 0.220 0.000 0.999 28 S CB 1.665 64.937 63.200 0.120 0.000 1.034 28 S HN 0.725 nan 8.310 nan 0.000 0.483 29 V N 3.634 123.680 119.914 0.221 0.000 2.513 29 V HA 0.634 4.754 4.120 0.000 0.000 0.299 29 V C -0.129 176.133 176.094 0.280 0.000 1.035 29 V CA -0.639 61.810 62.300 0.249 0.000 0.889 29 V CB 1.954 33.906 31.823 0.214 0.000 0.988 29 V HN 0.907 nan 8.190 nan 0.000 0.440 30 S N 2.206 118.114 115.700 0.346 0.000 2.478 30 S HA 0.823 5.293 4.470 0.000 0.000 0.312 30 S C 0.114 174.949 174.600 0.392 0.000 1.094 30 S CA -0.499 57.884 58.200 0.304 0.000 1.081 30 S CB 1.679 64.995 63.200 0.194 0.000 1.007 30 S HN 1.136 nan 8.310 nan 0.000 0.475 31 G N 1.088 110.072 108.800 0.306 0.000 2.687 31 G HA2 0.674 4.634 3.960 0.000 0.000 0.301 31 G HA3 0.674 4.634 3.960 0.000 0.000 0.301 31 G C -1.150 173.670 174.900 -0.134 0.000 1.416 31 G CA -0.450 44.632 45.100 -0.031 0.000 1.005 31 G HN 0.793 nan 8.290 nan 0.000 0.509 32 E N -0.578 119.459 120.200 -0.272 0.000 2.312 32 E HA 0.954 5.304 4.350 0.000 0.000 0.267 32 E C 0.263 176.711 176.600 -0.253 0.000 0.894 32 E CA -0.357 55.933 56.400 -0.184 0.000 0.773 32 E CB 2.161 31.788 29.700 -0.122 0.000 1.241 32 E HN 2.273 nan 8.360 nan 0.000 0.432 33 G N -0.194 108.498 108.800 -0.181 0.000 2.368 33 G HA2 0.473 4.433 3.960 0.000 0.000 0.269 33 G HA3 0.473 4.433 3.960 0.000 0.000 0.269 33 G C -1.317 173.478 174.900 -0.174 0.000 1.291 33 G CA 0.103 45.086 45.100 -0.196 0.000 0.903 33 G HN 1.291 nan 8.290 nan 0.000 0.483 34 E N -1.216 118.846 120.200 -0.230 0.000 2.372 34 E HA 0.591 4.941 4.350 0.000 0.000 0.279 34 E C -0.303 176.000 176.600 -0.495 0.000 0.946 34 E CA -0.839 55.395 56.400 -0.275 0.000 0.769 34 E CB 1.836 31.442 29.700 -0.156 0.000 1.230 34 E HN 1.178 nan 8.360 nan 0.000 0.442 35 G N 0.759 109.068 108.800 -0.820 0.000 2.371 35 G HA2 0.422 4.382 3.960 0.000 0.000 0.326 35 G HA3 0.422 4.382 3.960 0.000 0.000 0.326 35 G C -1.026 173.602 174.900 -0.453 0.000 1.127 35 G CA -0.373 43.910 45.100 -1.361 0.000 0.885 35 G HN 0.483 nan 8.290 nan 0.000 0.477 36 D N 1.678 121.962 120.400 -0.194 0.000 2.443 36 D HA 0.343 4.983 4.640 0.000 0.000 0.281 36 D C 1.269 177.677 176.300 0.180 0.000 1.210 36 D CA -0.335 53.712 54.000 0.078 0.000 0.875 36 D CB 0.960 41.819 40.800 0.098 0.000 1.125 36 D HN 0.348 nan 8.370 nan 0.000 0.503 37 A N 1.410 124.390 122.820 0.267 0.000 2.225 37 A HA -0.085 4.235 4.320 0.000 0.000 0.215 37 A C 1.914 179.575 177.584 0.128 0.000 1.164 37 A CA 1.136 53.300 52.037 0.211 0.000 0.710 37 A CB -0.117 19.002 19.000 0.198 0.000 0.780 37 A HN 0.408 nan 8.150 nan 0.000 0.473 38 T N -1.974 112.650 114.554 0.116 0.000 3.014 38 T HA 0.009 4.359 4.350 0.000 0.000 0.263 38 T C 1.132 175.657 174.700 -0.291 0.000 1.078 38 T CA 1.107 63.159 62.100 -0.079 0.000 1.135 38 T CB -0.260 68.530 68.868 -0.130 0.000 0.895 38 T HN 0.632 nan 8.240 nan 0.000 0.480 39 Y N 0.145 120.501 120.300 0.093 0.000 2.458 39 Y HA 0.370 4.920 4.550 0.000 0.000 0.254 39 Y C 1.867 177.844 175.900 0.127 0.000 1.120 39 Y CA -0.189 57.976 58.100 0.108 0.000 1.282 39 Y CB 0.270 38.804 38.460 0.124 0.000 1.109 39 Y HN 0.249 nan 8.280 nan 0.000 0.526 40 G N 1.176 110.090 108.800 0.189 0.000 2.160 40 G HA2 -0.349 3.611 3.960 0.000 0.000 0.251 40 G HA3 -0.349 3.611 3.960 0.000 0.000 0.251 40 G C 0.181 175.116 174.900 0.059 0.000 1.008 40 G CA 0.590 45.763 45.100 0.121 0.000 0.724 40 G HN 0.403 nan 8.290 nan 0.000 0.514 41 K N -0.399 120.012 120.400 0.019 0.000 2.208 41 K HA 0.877 5.197 4.320 0.000 0.000 0.247 41 K C -0.202 176.194 176.600 -0.341 0.000 0.953 41 K CA -0.951 55.143 56.287 -0.322 0.000 0.837 41 K CB 1.484 33.952 32.500 -0.055 0.000 1.131 41 K HN 0.942 nan 8.250 nan 0.000 0.431 42 L N -1.128 119.793 121.223 -0.505 0.000 2.653 42 L HA 0.629 4.969 4.340 0.000 0.000 0.257 42 L C -1.371 175.282 176.870 -0.362 0.000 0.969 42 L CA -0.535 54.062 54.840 -0.405 0.000 0.869 42 L CB 1.132 42.933 42.059 -0.429 0.000 1.439 42 L HN 0.822 nan 8.230 nan 0.000 0.414 43 T N 0.186 114.565 114.554 -0.292 0.000 2.912 43 T HA 0.956 5.306 4.350 0.000 0.000 0.299 43 T C -0.716 173.836 174.700 -0.245 0.000 1.052 43 T CA -0.657 61.304 62.100 -0.232 0.000 0.996 43 T CB 1.621 70.380 68.868 -0.182 0.000 1.070 43 T HN 0.882 nan 8.240 nan 0.000 0.465 44 L N 0.323 121.387 121.223 -0.266 0.000 2.789 44 L HA 0.554 4.894 4.340 0.000 0.000 0.258 44 L C -1.056 175.512 176.870 -0.504 0.000 0.966 44 L CA -1.041 53.544 54.840 -0.424 0.000 0.916 44 L CB 2.559 44.257 42.059 -0.602 0.000 1.475 44 L HN 0.651 nan 8.230 nan 0.000 0.418 45 K N 1.860 121.887 120.400 -0.622 0.000 2.274 45 K HA 0.571 4.891 4.320 0.000 0.000 0.262 45 K C -1.356 174.878 176.600 -0.610 0.000 0.961 45 K CA -0.684 55.320 56.287 -0.472 0.000 0.833 45 K CB 1.144 33.505 32.500 -0.232 0.000 1.102 45 K HN 0.426 nan 8.250 nan 0.000 0.436 46 F N 4.427 124.288 119.950 -0.150 0.000 2.390 46 F HA 0.447 4.974 4.527 0.000 0.000 0.361 46 F C -0.530 175.223 175.800 -0.078 0.000 1.124 46 F CA -1.764 56.100 58.000 -0.227 0.000 1.149 46 F CB 0.008 39.048 39.000 0.066 0.000 1.160 46 F HN 0.119 nan 8.300 nan 0.000 0.501 47 I N 3.313 124.167 120.570 0.473 0.000 2.382 47 I HA 0.118 4.288 4.170 0.000 0.000 0.286 47 I C 0.318 176.726 176.117 0.486 0.000 1.002 47 I CA -0.390 61.152 61.300 0.403 0.000 1.135 47 I CB 1.531 39.663 38.000 0.219 0.000 1.288 47 I HN 0.746 nan 8.210 nan 0.000 0.448 48 S N 5.423 121.430 115.700 0.511 0.000 2.711 48 S HA 0.060 4.530 4.470 0.000 0.000 0.335 48 S C 1.683 176.401 174.600 0.196 0.000 1.175 48 S CA 0.496 58.870 58.200 0.290 0.000 1.372 48 S CB -0.381 62.947 63.200 0.212 0.000 1.337 48 S HN 0.884 nan 8.310 nan 0.000 0.572 49 T N 3.195 117.861 114.554 0.186 0.000 2.760 49 T HA 0.076 4.426 4.350 0.000 0.000 0.269 49 T C 1.053 175.822 174.700 0.116 0.000 1.047 49 T CA 2.145 64.335 62.100 0.150 0.000 1.139 49 T CB -0.794 nan 68.868 nan 0.000 0.855 49 T HN 1.030 nan 8.240 nan 0.000 0.471 50 T N -1.084 113.537 114.554 0.112 0.000 4.328 50 T HA 0.671 5.021 4.350 0.000 0.000 0.356 50 T C 0.607 175.356 174.700 0.082 0.000 0.889 50 T CA 0.315 62.468 62.100 0.090 0.000 0.998 50 T CB -0.026 nan 68.868 nan 0.000 1.122 50 T HN 1.828 nan 8.240 nan 0.000 0.467 51 G N 1.757 110.595 108.800 0.063 0.000 2.698 51 G HA2 0.133 4.093 3.960 0.000 0.000 0.225 51 G HA3 0.133 4.093 3.960 0.000 0.000 0.225 51 G C -0.423 174.484 174.900 0.013 0.000 1.345 51 G CA -0.418 44.708 45.100 0.043 0.000 0.871 51 G HN 0.948 nan 8.290 nan 0.000 0.540 52 K N 0.768 121.164 120.400 -0.006 0.000 2.315 52 K HA 0.307 4.627 4.320 0.000 0.000 0.291 52 K C 1.179 177.721 176.600 -0.098 0.000 1.074 52 K CA -0.247 56.010 56.287 -0.049 0.000 0.936 52 K CB -0.211 32.258 32.500 -0.052 0.000 1.049 52 K HN 0.475 nan 8.250 nan 0.000 0.471 53 L N 7.160 128.257 121.223 -0.209 0.000 2.628 53 L HA -0.118 4.222 4.340 0.000 0.000 0.292 53 L C -0.974 175.793 176.870 -0.171 0.000 1.250 53 L CA -0.529 54.077 54.840 -0.389 0.000 0.892 53 L CB 0.359 41.959 42.059 -0.765 0.000 1.138 53 L HN 0.520 nan 8.230 nan 0.000 0.502 54 P HA -0.013 nan 4.420 nan 0.000 0.226 54 P C 0.025 177.119 177.300 -0.343 0.000 1.161 54 P CA 0.588 63.609 63.100 -0.131 0.000 0.804 54 P CB 0.265 31.882 31.700 -0.138 0.000 0.829 55 V N -4.250 115.385 119.914 -0.465 0.000 3.019 55 V HA 0.698 4.818 4.120 0.000 0.000 0.317 55 V C -2.992 172.820 176.094 -0.470 0.000 1.094 55 V CA -3.211 58.717 62.300 -0.619 0.000 1.000 55 V CB 1.290 32.849 31.823 -0.440 0.000 1.060 55 V HN -0.275 nan 8.190 nan 0.000 0.443 56 P HA 0.175 nan 4.420 nan 0.000 0.271 56 P C 0.005 177.305 177.300 0.001 0.000 1.220 56 P CA 0.215 63.275 63.100 -0.067 0.000 0.768 56 P CB 0.450 32.106 31.700 -0.073 0.000 0.848 57 W N 4.692 126.033 121.300 0.068 0.000 2.318 57 W HA -0.172 4.488 4.660 0.000 0.000 0.313 57 W C -0.539 176.030 176.519 0.083 0.000 1.221 57 W CA 1.389 58.775 57.345 0.069 0.000 1.266 57 W CB -2.241 27.333 29.460 0.190 0.000 1.150 57 W HN 0.495 nan 8.180 nan 0.000 0.496 58 P HA -0.234 nan 4.420 nan 0.000 0.216 58 P C 1.561 179.083 177.300 0.370 0.000 1.150 58 P CA 3.088 66.412 63.100 0.373 0.000 0.843 58 P CB -0.783 31.154 31.700 0.396 0.000 0.787 59 T N -3.273 111.352 114.554 0.117 0.000 2.977 59 T HA -0.087 4.263 4.350 0.000 0.000 0.271 59 T C 1.575 176.546 174.700 0.453 0.000 1.105 59 T CA 0.969 63.188 62.100 0.198 0.000 1.116 59 T CB -1.146 67.692 68.868 -0.050 0.000 0.878 59 T HN 0.082 nan 8.240 nan 0.000 0.509 60 L N 0.155 121.564 121.223 0.310 0.000 2.529 60 L HA 0.198 4.538 4.340 0.000 0.000 0.223 60 L C 2.603 179.591 176.870 0.197 0.000 1.113 60 L CA -0.146 54.845 54.840 0.251 0.000 0.861 60 L CB -0.341 41.759 42.059 0.069 0.000 1.012 60 L HN 0.077 nan 8.230 nan 0.000 0.461 61 V N 0.796 120.821 119.914 0.185 0.000 2.222 61 V HA -0.418 3.702 4.120 0.000 0.000 0.252 61 V C 2.759 178.893 176.094 0.067 0.000 1.060 61 V CA 2.919 65.222 62.300 0.005 0.000 1.027 61 V CB -1.252 30.352 31.823 -0.366 0.000 0.644 61 V HN 0.691 nan 8.190 nan 0.000 0.448 62 T N -1.242 113.444 114.554 0.219 0.000 2.803 62 T HA -0.227 4.123 4.350 0.000 0.000 0.269 62 T C 1.746 176.600 174.700 0.256 0.000 1.052 62 T CA 2.120 64.372 62.100 0.253 0.000 1.136 62 T CB -0.865 68.270 68.868 0.444 0.000 0.864 62 T HN 0.733 nan 8.240 nan 0.000 0.467 63 T N 0.179 114.889 114.554 0.259 0.000 2.937 63 T HA 0.272 4.622 4.350 0.000 0.000 0.260 63 T C 1.189 175.981 174.700 0.152 0.000 1.051 63 T CA -0.147 62.084 62.100 0.218 0.000 1.141 63 T CB -0.698 68.298 68.868 0.213 0.000 0.879 63 T HN 0.319 nan 8.240 nan 0.000 0.459 69 Q N 0.375 120.166 119.800 -0.016 0.000 2.439 69 Q HA -0.144 4.196 4.340 0.000 0.000 0.211 69 Q C 2.165 177.833 176.000 -0.552 0.000 0.978 69 Q CA 1.917 57.509 55.803 -0.352 0.000 0.897 69 Q CB -0.019 28.400 28.738 -0.532 0.000 0.956 69 Q HN 1.133 nan 8.270 nan 0.000 0.483 70 C N -1.431 117.715 119.300 -0.257 0.000 2.432 70 C HA -0.023 4.437 4.460 0.000 0.000 0.282 70 C C 1.868 176.415 174.990 -0.738 0.000 1.388 70 C CA -0.297 58.494 59.018 -0.380 0.000 1.777 70 C CB -1.408 26.096 27.740 -0.394 0.000 1.882 70 C HN 0.225 nan 8.230 nan 0.000 0.520 71 F N 2.728 122.491 119.950 -0.311 0.000 2.802 71 F HA 0.164 4.691 4.527 0.000 0.000 0.300 71 F C 1.665 177.350 175.800 -0.190 0.000 1.168 71 F CA -0.074 57.769 58.000 -0.261 0.000 1.433 71 F CB -0.869 38.055 39.000 -0.126 0.000 1.115 71 F HN 0.106 nan 8.300 nan 0.000 0.582 72 S N 0.472 116.128 115.700 -0.074 0.000 2.576 72 S HA 0.071 4.541 4.470 0.000 0.000 0.272 72 S C 0.559 175.182 174.600 0.039 0.000 1.352 72 S CA -0.543 57.631 58.200 -0.043 0.000 1.021 72 S CB 0.627 63.762 63.200 -0.108 0.000 0.887 72 S HN 0.274 nan 8.310 nan 0.000 0.542 73 R N 1.231 121.729 120.500 -0.002 0.000 2.215 73 R HA 0.237 4.577 4.340 0.000 0.000 0.337 73 R C -1.731 174.533 176.300 -0.059 0.000 1.010 73 R CA -0.305 55.806 56.100 0.019 0.000 0.871 73 R CB 0.161 30.469 30.300 0.013 0.000 1.134 73 R HN 0.604 nan 8.270 nan 0.000 0.477 74 Y N 6.553 126.841 120.300 -0.020 0.000 2.477 74 Y HA 0.236 4.786 4.550 0.000 0.000 0.349 74 Y C -1.488 174.403 175.900 -0.016 0.000 0.977 74 Y CA -2.037 56.048 58.100 -0.025 0.000 1.214 74 Y CB 0.723 39.162 38.460 -0.036 0.000 1.124 74 Y HN 0.581 nan 8.280 nan 0.000 0.521 75 P HA -0.134 nan 4.420 nan 0.000 0.272 75 P C 0.134 177.519 177.300 0.141 0.000 1.225 75 P CA 0.306 63.476 63.100 0.117 0.000 0.800 75 P CB 1.106 32.968 31.700 0.270 0.000 0.894 76 D N -0.662 119.811 120.400 0.121 0.000 2.117 76 D HA -0.157 4.483 4.640 0.000 0.000 0.198 76 D C 1.570 177.931 176.300 0.102 0.000 0.982 76 D CA 1.481 55.530 54.000 0.082 0.000 0.828 76 D CB -0.901 39.926 40.800 0.045 0.000 0.967 76 D HN 0.611 nan 8.370 nan 0.000 0.464 77 H N -0.193 118.850 119.070 -0.046 0.000 2.566 77 H HA 0.105 4.661 4.556 0.000 0.000 0.277 77 H C 0.669 175.930 175.328 -0.111 0.000 1.046 77 H CA 0.375 56.385 56.048 -0.064 0.000 1.172 77 H CB -0.638 29.099 29.762 -0.042 0.000 1.319 77 H HN 0.195 nan 8.280 nan 0.000 0.621 78 M N -0.187 119.247 119.600 -0.277 0.000 2.603 78 M HA 0.164 4.644 4.480 0.000 0.000 0.380 78 M C 1.941 178.065 176.300 -0.292 0.000 1.158 78 M CA 0.366 55.422 55.300 -0.408 0.000 0.921 78 M CB 1.047 33.509 32.600 -0.229 0.000 1.417 78 M HN 0.324 nan 8.290 nan 0.000 0.523 79 K N 0.823 121.080 120.400 -0.237 0.000 2.032 79 K HA -0.110 4.210 4.320 0.000 0.000 0.209 79 K C 1.998 178.455 176.600 -0.238 0.000 1.048 79 K CA 2.271 58.450 56.287 -0.180 0.000 0.927 79 K CB -1.449 31.000 32.500 -0.085 0.000 0.712 79 K HN 0.574 nan 8.250 nan 0.000 0.441 80 R N 1.406 121.722 120.500 -0.306 0.000 2.369 80 R HA -0.012 4.328 4.340 0.000 0.000 0.200 80 R C 1.619 178.040 176.300 0.202 0.000 1.046 80 R CA 1.367 57.414 56.100 -0.088 0.000 1.057 80 R CB -1.110 29.173 30.300 -0.030 0.000 0.888 80 R HN 0.851 nan 8.270 nan 0.000 0.474 81 H N -1.580 117.363 119.070 -0.212 0.000 2.986 81 H HA 0.160 4.716 4.556 0.000 0.000 0.267 81 H C -0.474 174.596 175.328 -0.430 0.000 1.072 81 H CA -0.870 55.022 56.048 -0.260 0.000 1.202 81 H CB 0.314 29.895 29.762 -0.302 0.000 1.535 81 H HN 0.436 nan 8.280 nan 0.000 0.522 82 D N 1.064 121.144 120.400 -0.533 0.000 2.383 82 D HA -0.057 4.583 4.640 0.000 0.000 0.245 82 D C 1.101 177.280 176.300 -0.201 0.000 1.263 82 D CA -0.319 53.250 54.000 -0.719 0.000 0.936 82 D CB -0.277 39.889 40.800 -1.057 0.000 1.053 82 D HN 0.148 nan 8.370 nan 0.000 0.507 83 F N 4.325 124.086 119.950 -0.315 0.000 2.113 83 F HA -0.124 4.403 4.527 0.000 0.000 0.297 83 F C 1.314 176.948 175.800 -0.276 0.000 1.103 83 F CA 1.117 58.906 58.000 -0.351 0.000 1.248 83 F CB -0.279 38.392 39.000 -0.549 0.000 0.999 83 F HN 0.252 nan 8.300 nan 0.000 0.475 84 F N 1.408 121.416 119.950 0.098 0.000 2.039 84 F HA -0.333 4.194 4.527 0.000 0.000 0.296 84 F C 2.479 178.297 175.800 0.030 0.000 1.119 84 F CA 2.235 60.294 58.000 0.098 0.000 1.211 84 F CB -1.369 37.752 39.000 0.202 0.000 0.956 84 F HN -0.113 nan 8.300 nan 0.000 0.496 85 K N 0.438 120.937 120.400 0.165 0.000 1.991 85 K HA -0.218 4.102 4.320 0.000 0.000 0.212 85 K C 2.420 179.104 176.600 0.139 0.000 1.049 85 K CA 1.940 58.364 56.287 0.229 0.000 0.932 85 K CB -0.703 31.881 32.500 0.140 0.000 0.717 85 K HN 0.363 nan 8.250 nan 0.000 0.441 86 S N 1.243 116.929 115.700 -0.024 0.000 2.400 86 S HA -0.251 4.219 4.470 0.000 0.000 0.234 86 S C 2.055 176.578 174.600 -0.129 0.000 1.049 86 S CA 1.531 59.682 58.200 -0.081 0.000 1.039 86 S CB -0.467 62.664 63.200 -0.114 0.000 0.856 86 S HN 0.345 nan 8.310 nan 0.000 0.465 87 A N 1.180 123.839 122.820 -0.269 0.000 2.248 87 A HA 0.327 4.647 4.320 0.000 0.000 0.210 87 A C 1.057 178.626 177.584 -0.024 0.000 1.174 87 A CA 0.411 52.320 52.037 -0.213 0.000 0.750 87 A CB -0.474 18.362 19.000 -0.272 0.000 0.780 87 A HN 0.598 nan 8.150 nan 0.000 0.478 88 M N -0.305 119.319 119.600 0.041 0.000 2.444 88 M HA 0.279 4.759 4.480 0.000 0.000 0.319 88 M C -2.022 174.308 176.300 0.049 0.000 1.183 88 M CA -1.824 53.541 55.300 0.109 0.000 1.032 88 M CB 0.785 33.547 32.600 0.269 0.000 1.569 88 M HN -0.074 nan 8.290 nan 0.000 0.468 89 P HA 0.208 nan 4.420 nan 0.000 0.263 89 P C 0.521 177.924 177.300 0.173 0.000 1.448 89 P CA 0.389 63.636 63.100 0.246 0.000 0.983 89 P CB -0.240 31.481 31.700 0.035 0.000 1.481 90 E N 0.542 120.780 120.200 0.064 0.000 2.285 90 E HA 0.238 4.588 4.350 0.000 0.000 0.194 90 E C 1.279 177.883 176.600 0.007 0.000 0.997 90 E CA 0.912 57.333 56.400 0.035 0.000 0.845 90 E CB -1.185 nan 29.700 nan 0.000 0.782 90 E HN 0.402 nan 8.360 nan 0.000 0.491 91 G N -0.734 108.050 108.800 -0.028 0.000 2.569 91 G HA2 0.013 3.973 3.960 0.000 0.000 0.259 91 G HA3 0.013 3.973 3.960 0.000 0.000 0.259 91 G C 0.167 175.047 174.900 -0.033 0.000 1.263 91 G CA 0.782 45.772 45.100 -0.184 0.000 0.928 91 G HN 1.744 nan 8.290 nan 0.000 0.572 92 Y N -4.763 115.584 120.300 0.079 0.000 2.750 92 Y HA 0.709 5.259 4.550 0.000 0.000 0.335 92 Y C -0.531 175.469 175.900 0.167 0.000 1.252 92 Y CA -1.134 57.063 58.100 0.160 0.000 1.064 92 Y CB 0.548 39.206 38.460 0.330 0.000 1.321 92 Y HN 0.952 nan 8.280 nan 0.000 0.451 93 V N 1.963 122.176 119.914 0.499 0.000 2.555 93 V HA 0.482 4.602 4.120 0.000 0.000 0.302 93 V C -0.797 175.527 176.094 0.384 0.000 1.038 93 V CA -0.662 61.848 62.300 0.351 0.000 0.887 93 V CB 1.566 33.507 31.823 0.197 0.000 0.991 93 V HN 0.790 nan 8.190 nan 0.000 0.434 94 Q N 3.147 123.155 119.800 0.345 0.000 2.322 94 Q HA 0.538 4.879 4.340 0.000 0.000 0.265 94 Q C -1.018 175.087 176.000 0.176 0.000 0.985 94 Q CA -0.703 55.265 55.803 0.275 0.000 0.849 94 Q CB 1.704 30.665 28.738 0.371 0.000 1.274 94 Q HN 0.869 nan 8.270 nan 0.000 0.449 95 E N 4.035 124.309 120.200 0.122 0.000 2.158 95 E HA 0.522 4.872 4.350 0.000 0.000 0.271 95 E C -1.229 175.414 176.600 0.073 0.000 0.911 95 E CA -0.561 55.891 56.400 0.086 0.000 0.767 95 E CB 1.661 31.403 29.700 0.070 0.000 1.120 95 E HN 0.472 nan 8.360 nan 0.000 0.405 96 R N 1.078 121.611 120.500 0.055 0.000 2.725 96 R HA 0.635 4.975 4.340 0.000 0.000 0.277 96 R C -1.141 175.122 176.300 -0.061 0.000 0.987 96 R CA -0.853 55.255 56.100 0.012 0.000 0.901 96 R CB 2.459 32.781 30.300 0.037 0.000 1.207 96 R HN 0.648 nan 8.270 nan 0.000 0.463 97 T N 3.948 118.415 114.554 -0.146 0.000 2.809 97 T HA 0.474 4.824 4.350 0.000 0.000 0.296 97 T C -0.809 173.528 174.700 -0.605 0.000 1.015 97 T CA -0.655 61.240 62.100 -0.343 0.000 0.954 97 T CB 0.294 68.934 68.868 -0.380 0.000 0.950 97 T HN 0.245 nan 8.240 nan 0.000 0.450 98 I N 6.484 126.677 120.570 -0.627 0.000 2.382 98 I HA 0.437 4.607 4.170 0.000 0.000 0.286 98 I C -0.879 174.777 176.117 -0.769 0.000 1.002 98 I CA -1.400 59.408 61.300 -0.819 0.000 1.135 98 I CB 0.588 38.098 38.000 -0.817 0.000 1.288 98 I HN 0.565 nan 8.210 nan 0.000 0.448 99 F N 5.721 125.440 119.950 -0.385 0.000 2.375 99 F HA 0.502 5.029 4.527 0.000 0.000 0.361 99 F C -0.191 175.474 175.800 -0.224 0.000 1.117 99 F CA -0.911 56.961 58.000 -0.214 0.000 1.037 99 F CB 0.541 39.486 39.000 -0.091 0.000 1.192 99 F HN 0.132 nan 8.300 nan 0.000 0.452 100 F N 2.326 122.354 119.950 0.131 0.000 2.438 100 F HA 0.272 4.799 4.527 0.000 0.000 0.360 100 F C 0.861 176.721 175.800 0.100 0.000 1.118 100 F CA -0.933 57.139 58.000 0.121 0.000 1.164 100 F CB 0.487 39.560 39.000 0.122 0.000 1.131 100 F HN 0.404 nan 8.300 nan 0.000 0.527 101 K N 4.058 124.587 120.400 0.216 0.000 2.547 101 K HA -0.175 4.145 4.320 0.000 0.000 0.275 101 K C 0.296 176.968 176.600 0.120 0.000 1.001 101 K CA 0.696 57.060 56.287 0.130 0.000 1.111 101 K CB 0.006 32.567 32.500 0.102 0.000 0.832 101 K HN 0.722 nan 8.250 nan 0.000 0.485 102 D N 1.839 122.280 120.400 0.067 0.000 2.701 102 D HA -0.240 4.400 4.640 0.000 0.000 0.235 102 D C -0.218 176.119 176.300 0.063 0.000 1.155 102 D CA 1.464 55.493 54.000 0.049 0.000 0.649 102 D CB -0.690 40.137 40.800 0.046 0.000 1.050 102 D HN 0.725 nan 8.370 nan 0.000 0.425 103 D N -1.984 118.457 120.400 0.068 0.000 3.435 103 D HA 0.450 5.090 4.640 0.000 0.000 0.352 103 D C 0.439 176.681 176.300 -0.096 0.000 1.460 103 D CA 0.254 54.287 54.000 0.054 0.000 0.935 103 D CB 0.419 41.313 40.800 0.157 0.000 1.468 103 D HN 0.035 nan 8.370 nan 0.000 0.573 104 G N -0.365 108.186 108.800 -0.414 0.000 2.508 104 G HA2 0.467 4.427 3.960 0.000 0.000 0.278 104 G HA3 0.467 4.427 3.960 0.000 0.000 0.278 104 G C -0.143 174.173 174.900 -0.974 0.000 1.389 104 G CA 0.065 44.347 45.100 -1.362 0.000 1.050 104 G HN 0.624 nan 8.290 nan 0.000 0.522 105 N N -2.726 115.401 118.700 -0.955 0.000 2.455 105 N HA 0.420 5.160 4.740 0.000 0.000 0.278 105 N C -1.976 173.847 175.510 0.521 0.000 1.291 105 N CA -0.856 52.194 53.050 -0.001 0.000 0.780 105 N CB 1.430 39.932 38.487 0.025 0.000 1.520 105 N HN 0.289 nan 8.380 nan 0.000 0.486 106 Y N -0.052 120.441 120.300 0.322 0.000 2.468 106 Y HA 0.540 5.090 4.550 0.000 0.000 0.342 106 Y C -0.051 175.841 175.900 -0.013 0.000 1.021 106 Y CA -0.977 57.275 58.100 0.252 0.000 1.079 106 Y CB 1.724 40.338 38.460 0.258 0.000 1.226 106 Y HN 0.432 nan 8.280 nan 0.000 0.460 107 K N 1.412 121.938 120.400 0.210 0.000 2.426 107 K HA 0.635 4.955 4.320 0.000 0.000 0.254 107 K C -0.886 175.739 176.600 0.042 0.000 0.936 107 K CA -0.678 55.644 56.287 0.057 0.000 0.801 107 K CB 2.180 34.693 32.500 0.022 0.000 1.139 107 K HN 0.760 nan 8.250 nan 0.000 0.424 108 T N -1.447 113.127 114.554 0.033 0.000 2.923 108 T HA 0.772 5.122 4.350 0.000 0.000 0.311 108 T C -1.000 173.730 174.700 0.051 0.000 1.183 108 T CA -0.918 61.206 62.100 0.040 0.000 1.020 108 T CB 1.689 70.595 68.868 0.062 0.000 1.165 108 T HN 0.591 nan 8.240 nan 0.000 0.482 109 R N 0.444 120.974 120.500 0.051 0.000 2.502 109 R HA 0.974 5.314 4.340 0.000 0.000 0.300 109 R C -0.479 175.866 176.300 0.074 0.000 0.984 109 R CA -0.560 55.578 56.100 0.063 0.000 0.882 109 R CB 0.946 31.275 30.300 0.048 0.000 1.180 109 R HN 1.771 nan 8.270 nan 0.000 0.444 110 A N 1.589 124.471 122.820 0.102 0.000 2.515 110 A HA 0.761 5.081 4.320 0.000 0.000 0.298 110 A C -1.007 176.643 177.584 0.110 0.000 1.059 110 A CA -0.644 51.456 52.037 0.105 0.000 0.698 110 A CB 1.430 20.501 19.000 0.118 0.000 1.289 110 A HN 0.759 nan 8.150 nan 0.000 0.404 111 E N 0.231 120.476 120.200 0.075 0.000 2.179 111 E HA 0.538 4.888 4.350 0.000 0.000 0.275 111 E C -0.895 175.702 176.600 -0.005 0.000 0.945 111 E CA -0.873 55.556 56.400 0.049 0.000 0.792 111 E CB 2.450 32.173 29.700 0.038 0.000 1.125 111 E HN 0.763 nan 8.360 nan 0.000 0.397 112 V N -1.135 118.715 119.914 -0.108 0.000 2.447 112 V HA 0.951 5.071 4.120 0.000 0.000 0.292 112 V C -0.599 175.288 176.094 -0.345 0.000 1.021 112 V CA -0.495 61.663 62.300 -0.236 0.000 0.850 112 V CB 0.676 32.320 31.823 -0.298 0.000 1.005 112 V HN 0.711 nan 8.190 nan 0.000 0.426 113 K N 3.171 123.435 120.400 -0.227 0.000 2.642 113 K HA 0.769 5.089 4.320 0.000 0.000 0.290 113 K C -1.248 175.278 176.600 -0.124 0.000 1.006 113 K CA -0.548 55.641 56.287 -0.164 0.000 0.869 113 K CB 1.148 33.613 32.500 -0.058 0.000 1.499 113 K HN 0.673 nan 8.250 nan 0.000 0.403 114 F N 2.129 122.032 119.950 -0.077 0.000 2.443 114 F HA 0.281 4.808 4.527 0.000 0.000 0.353 114 F C 1.253 177.031 175.800 -0.036 0.000 1.101 114 F CA -0.028 57.938 58.000 -0.056 0.000 1.226 114 F CB 1.530 40.481 39.000 -0.083 0.000 1.140 114 F HN 0.533 nan 8.300 nan 0.000 0.557 115 E N 3.150 123.474 120.200 0.206 0.000 2.597 115 E HA 0.281 4.631 4.350 0.000 0.000 0.235 115 E C 0.958 177.638 176.600 0.134 0.000 1.155 115 E CA 0.176 56.651 56.400 0.125 0.000 1.199 115 E CB 0.519 30.263 29.700 0.073 0.000 1.409 115 E HN 0.963 nan 8.360 nan 0.000 0.453 116 G N 3.662 112.537 108.800 0.126 0.000 3.377 116 G HA2 -0.412 3.548 3.960 0.000 0.000 0.304 116 G HA3 -0.412 3.548 3.960 0.000 0.000 0.304 116 G C 0.808 175.726 174.900 0.030 0.000 1.366 116 G CA 0.462 45.586 45.100 0.041 0.000 1.020 116 G HN 0.552 nan 8.290 nan 0.000 0.621 117 D N 0.954 121.400 120.400 0.076 0.000 2.355 117 D HA 0.163 4.803 4.640 0.000 0.000 0.206 117 D C 1.051 177.495 176.300 0.240 0.000 1.010 117 D CA 1.660 55.712 54.000 0.087 0.000 0.875 117 D CB -0.008 40.808 40.800 0.026 0.000 0.966 117 D HN 0.456 nan 8.370 nan 0.000 0.512 118 T N 0.810 115.510 114.554 0.243 0.000 2.934 118 T HA 0.465 4.815 4.350 0.000 0.000 0.283 118 T C -0.430 174.389 174.700 0.198 0.000 1.005 118 T CA -0.592 61.631 62.100 0.206 0.000 1.041 118 T CB 2.036 70.970 68.868 0.109 0.000 1.042 118 T HN 0.056 nan 8.240 nan 0.000 0.505 119 L N 2.915 124.166 121.223 0.047 0.000 2.280 119 L HA 0.773 5.113 4.340 0.000 0.000 0.287 119 L C -0.581 176.270 176.870 -0.032 0.000 1.023 119 L CA -0.452 54.281 54.840 -0.178 0.000 0.819 119 L CB 0.170 42.000 42.059 -0.382 0.000 1.212 119 L HN 0.608 nan 8.230 nan 0.000 0.420 120 V N 3.789 123.662 119.914 -0.069 0.000 2.398 120 V HA 0.514 4.634 4.120 0.000 0.000 0.286 120 V C -0.622 175.468 176.094 -0.007 0.000 1.026 120 V CA -0.691 61.606 62.300 -0.006 0.000 0.868 120 V CB 1.677 nan 31.823 nan 0.000 0.982 120 V HN 0.748 nan 8.190 nan 0.000 0.443 121 N N 4.403 123.135 118.700 0.053 0.000 2.558 121 N HA 0.608 5.348 4.740 0.000 0.000 0.242 121 N C -0.128 175.436 175.510 0.091 0.000 0.979 121 N CA -0.053 53.044 53.050 0.077 0.000 0.931 121 N CB 1.227 39.792 38.487 0.130 0.000 1.122 121 N HN 0.950 nan 8.380 nan 0.000 0.508 122 R N 3.065 123.605 120.500 0.067 0.000 2.204 122 R HA 0.591 4.931 4.340 0.000 0.000 0.341 122 R C -0.412 175.932 176.300 0.072 0.000 1.035 122 R CA -0.258 55.882 56.100 0.066 0.000 0.887 122 R CB -0.718 29.625 30.300 0.072 0.000 1.114 122 R HN 0.580 nan 8.270 nan 0.000 0.473 123 I N 0.300 120.916 120.570 0.077 0.000 2.647 123 I HA 0.677 4.847 4.170 0.000 0.000 0.295 123 I C 0.413 176.556 176.117 0.044 0.000 1.078 123 I CA -1.093 60.249 61.300 0.069 0.000 1.048 123 I CB 2.641 40.692 38.000 0.084 0.000 1.239 123 I HN 0.642 nan 8.210 nan 0.000 0.421 124 E N 5.284 125.500 120.200 0.027 0.000 2.185 124 E HA 0.738 5.088 4.350 0.000 0.000 0.261 124 E C -1.558 175.029 176.600 -0.021 0.000 0.879 124 E CA -0.698 55.698 56.400 -0.007 0.000 0.756 124 E CB 1.846 31.543 29.700 -0.004 0.000 1.152 124 E HN 0.716 nan 8.360 nan 0.000 0.416 125 L N 0.826 122.007 121.223 -0.070 0.000 2.333 125 L HA 0.816 5.156 4.340 0.000 0.000 0.280 125 L C 0.176 176.952 176.870 -0.156 0.000 1.004 125 L CA -0.482 54.288 54.840 -0.116 0.000 0.820 125 L CB 1.748 43.707 42.059 -0.166 0.000 1.247 125 L HN 0.499 nan 8.230 nan 0.000 0.416 126 K N 3.829 124.175 120.400 -0.089 0.000 2.354 126 K HA 0.720 5.040 4.320 0.000 0.000 0.257 126 K C -0.066 176.591 176.600 0.094 0.000 1.062 126 K CA -0.023 56.252 56.287 -0.020 0.000 0.971 126 K CB 0.793 33.301 32.500 0.013 0.000 1.305 126 K HN 0.898 nan 8.250 nan 0.000 0.449 127 G N 2.084 110.936 108.800 0.087 0.000 2.347 127 G HA2 0.643 4.603 3.960 0.000 0.000 0.314 127 G HA3 0.643 4.603 3.960 0.000 0.000 0.314 127 G C -0.362 174.812 174.900 0.456 0.000 1.126 127 G CA -0.371 44.969 45.100 0.400 0.000 0.929 127 G HN 0.861 nan 8.290 nan 0.000 0.441 128 I N -1.239 119.702 120.570 0.619 0.000 3.191 128 I HA 0.661 4.831 4.170 0.000 0.000 0.313 128 I C -0.024 176.126 176.117 0.055 0.000 1.193 128 I CA -1.392 60.098 61.300 0.317 0.000 0.968 128 I CB 1.860 39.936 38.000 0.127 0.000 1.262 128 I HN 0.367 nan 8.210 nan 0.000 0.456 129 D N 0.289 120.717 120.400 0.046 0.000 3.039 129 D HA -0.225 4.415 4.640 0.000 0.000 0.222 129 D C -0.642 175.578 176.300 -0.133 0.000 1.179 129 D CA 1.389 55.343 54.000 -0.076 0.000 0.880 129 D CB -1.264 39.444 40.800 -0.155 0.000 1.115 129 D HN 0.386 nan 8.370 nan 0.000 0.416 130 F N 0.588 120.569 119.950 0.051 0.000 2.410 130 F HA 0.214 4.741 4.527 0.000 0.000 0.348 130 F C 1.285 177.088 175.800 0.006 0.000 1.106 130 F CA -0.835 57.174 58.000 0.014 0.000 1.163 130 F CB 0.645 39.622 39.000 -0.039 0.000 1.129 130 F HN -0.446 nan 8.300 nan 0.000 0.516 131 K N 1.022 121.512 120.400 0.149 0.000 2.511 131 K HA 0.278 4.598 4.320 0.000 0.000 0.280 131 K C 0.850 177.501 176.600 0.085 0.000 1.008 131 K CA 0.509 56.849 56.287 0.088 0.000 1.050 131 K CB 0.044 32.580 32.500 0.060 0.000 0.889 131 K HN 0.834 nan 8.250 nan 0.000 0.484 132 E N 0.997 121.235 120.200 0.062 0.000 2.474 132 E HA -0.020 4.330 4.350 0.000 0.000 0.195 132 E C 1.044 177.655 176.600 0.019 0.000 1.039 132 E CA 0.598 57.022 56.400 0.040 0.000 0.881 132 E CB -0.410 29.320 29.700 0.051 0.000 0.970 132 E HN 0.792 nan 8.360 nan 0.000 0.486 133 D N -0.485 119.930 120.400 0.024 0.000 2.240 133 D HA 0.089 4.729 4.640 0.000 0.000 0.206 133 D C 1.380 177.687 176.300 0.012 0.000 0.963 133 D CA 0.640 54.651 54.000 0.018 0.000 0.863 133 D CB -0.697 40.116 40.800 0.022 0.000 0.973 133 D HN 0.308 nan 8.370 nan 0.000 0.501 134 G N 0.277 109.086 108.800 0.015 0.000 2.378 134 G HA2 0.045 4.005 3.960 0.000 0.000 0.255 134 G HA3 0.045 4.005 3.960 0.000 0.000 0.255 134 G C 0.688 175.572 174.900 -0.026 0.000 1.270 134 G CA -0.364 44.743 45.100 0.011 0.000 0.876 134 G HN -0.106 nan 8.290 nan 0.000 0.521 135 N N 1.334 120.021 118.700 -0.022 0.000 1.775 135 N HA -0.308 4.432 4.740 0.000 0.000 0.130 135 N C 1.910 177.343 175.510 -0.128 0.000 0.499 135 N CA 2.332 55.356 53.050 -0.043 0.000 0.818 135 N CB -0.350 38.128 38.487 -0.014 0.000 0.761 135 N HN 0.637 nan 8.380 nan 0.000 1.343 136 I N -0.158 120.280 120.570 -0.221 0.000 2.201 136 I HA -0.154 4.016 4.170 0.000 0.000 0.233 136 I C 2.091 177.929 176.117 -0.464 0.000 1.067 136 I CA 0.610 61.667 61.300 -0.404 0.000 1.354 136 I CB -0.228 37.408 38.000 -0.607 0.000 1.108 136 I HN 0.045 nan 8.210 nan 0.000 0.411 137 L N 0.530 121.529 121.223 -0.374 0.000 2.127 137 L HA -0.167 4.173 4.340 0.000 0.000 0.211 137 L C 2.312 179.059 176.870 -0.206 0.000 1.089 137 L CA 1.504 56.150 54.840 -0.323 0.000 0.757 137 L CB -0.926 41.031 42.059 -0.169 0.000 0.899 137 L HN 0.385 nan 8.230 nan 0.000 0.434 138 G N -3.153 105.570 108.800 -0.129 0.000 2.920 138 G HA2 -0.115 3.845 3.960 0.000 0.000 0.208 138 G HA3 -0.115 3.845 3.960 0.000 0.000 0.208 138 G C 0.311 175.241 174.900 0.050 0.000 1.159 138 G CA -0.189 44.896 45.100 -0.026 0.000 0.784 138 G HN 0.522 nan 8.290 nan 0.000 0.535 139 H N -0.620 118.393 119.070 -0.094 0.000 2.672 139 H HA -0.130 4.426 4.556 0.000 0.000 0.325 139 H C 0.754 176.056 175.328 -0.043 0.000 1.158 139 H CA 1.152 57.150 56.048 -0.084 0.000 1.134 139 H CB -1.248 28.465 29.762 -0.082 0.000 1.553 139 H HN 0.416 nan 8.280 nan 0.000 0.419 140 K N -0.086 120.339 120.400 0.041 0.000 2.358 140 K HA 0.238 4.558 4.320 0.000 0.000 0.197 140 K C 1.316 177.951 176.600 0.058 0.000 1.025 140 K CA 0.417 56.732 56.287 0.047 0.000 1.104 140 K CB 0.430 32.947 32.500 0.029 0.000 0.855 140 K HN 0.405 nan 8.250 nan 0.000 0.531 141 L N -0.440 120.819 121.223 0.060 0.000 2.399 141 L HA 0.535 4.875 4.340 0.000 0.000 0.265 141 L C 0.327 177.276 176.870 0.132 0.000 1.089 141 L CA -1.096 53.799 54.840 0.091 0.000 0.802 141 L CB 0.359 42.468 42.059 0.084 0.000 1.180 141 L HN -0.055 nan 8.230 nan 0.000 0.454 142 E N -0.488 119.796 120.200 0.140 0.000 2.392 142 E HA 0.008 4.358 4.350 0.000 0.000 0.259 142 E C -1.120 175.611 176.600 0.217 0.000 1.108 142 E CA -0.240 56.253 56.400 0.156 0.000 0.916 142 E CB 0.520 30.294 29.700 0.122 0.000 0.989 142 E HN 0.493 nan 8.360 nan 0.000 0.432 143 Y N 4.151 124.513 120.300 0.103 0.000 2.623 143 Y HA 0.081 4.631 4.550 0.000 0.000 0.341 143 Y C -0.778 175.202 175.900 0.134 0.000 1.292 143 Y CA -0.219 57.952 58.100 0.119 0.000 1.840 143 Y CB -1.063 37.444 38.460 0.078 0.000 1.865 143 Y HN 0.469 nan 8.280 nan 0.000 0.440 144 N N 0.801 119.514 118.700 0.021 0.000 3.439 144 N HA 0.422 5.162 4.740 0.000 0.000 0.313 144 N C -2.299 173.324 175.510 0.189 0.000 1.598 144 N CA -1.028 52.032 53.050 0.017 0.000 0.830 144 N CB 1.346 39.864 38.487 0.052 0.000 1.849 144 N HN 0.100 nan 8.380 nan 0.000 0.598 145 Y N -0.712 119.588 120.300 -0.000 0.000 2.409 145 Y HA 0.370 4.920 4.550 0.000 0.000 0.321 145 Y C -1.437 174.476 175.900 0.022 0.000 1.209 145 Y CA -0.764 57.368 58.100 0.054 0.000 1.086 145 Y CB 1.305 39.792 38.460 0.046 0.000 1.320 145 Y HN 0.615 nan 8.280 nan 0.000 0.440 146 N N 2.327 120.886 118.700 -0.236 0.000 2.448 146 N HA 0.419 5.159 4.740 0.000 0.000 0.274 146 N C -0.892 174.432 175.510 -0.310 0.000 1.239 146 N CA -0.367 52.519 53.050 -0.274 0.000 0.982 146 N CB 0.925 39.121 38.487 -0.484 0.000 1.199 146 N HN 0.455 nan 8.380 nan 0.000 0.576 147 c N 0.110 118.503 118.600 -0.346 0.000 2.466 147 c HA 0.434 5.004 4.570 0.000 0.000 0.379 147 c C 0.031 173.783 174.090 -0.564 0.000 1.251 147 c CA -0.075 56.108 56.329 -0.242 0.000 2.263 147 c CB -0.892 41.543 42.510 -0.125 0.000 2.511 147 c HN 0.696 nan 8.230 nan 0.000 0.573 148 H N -0.293 118.724 119.070 -0.088 0.000 3.046 148 H HA 0.345 4.901 4.556 0.000 0.000 0.361 148 H C -0.884 174.334 175.328 -0.184 0.000 1.235 148 H CA -0.474 55.494 56.048 -0.133 0.000 1.146 148 H CB 0.828 30.496 29.762 -0.158 0.000 1.859 148 H HN 0.612 nan 8.280 nan 0.000 0.548 149 N N 0.678 119.320 118.700 -0.096 0.000 2.426 149 N HA 0.397 5.137 4.740 0.000 0.000 0.275 149 N C -1.154 174.092 175.510 -0.439 0.000 1.019 149 N CA -0.519 52.318 53.050 -0.354 0.000 0.941 149 N CB 1.858 39.889 38.487 -0.759 0.000 1.123 149 N HN 0.077 nan 8.380 nan 0.000 0.486 150 V N 3.992 123.644 119.914 -0.437 0.000 2.293 150 V HA 0.170 4.290 4.120 0.000 0.000 0.275 150 V C -0.816 175.129 176.094 -0.249 0.000 1.021 150 V CA -0.634 61.441 62.300 -0.376 0.000 0.815 150 V CB -0.447 31.067 31.823 -0.515 0.000 1.025 150 V HN 0.586 nan 8.190 nan 0.000 0.448 151 Y N 5.523 125.879 120.300 0.093 0.000 2.537 151 Y HA 0.402 4.952 4.550 0.000 0.000 0.339 151 Y C 0.461 176.375 175.900 0.023 0.000 1.066 151 Y CA 0.062 58.205 58.100 0.071 0.000 1.357 151 Y CB 0.229 38.722 38.460 0.055 0.000 1.175 151 Y HN 0.455 nan 8.280 nan 0.000 0.525 152 I N 5.660 126.228 120.570 -0.003 0.000 2.530 152 I HA 0.586 4.756 4.170 0.000 0.000 0.297 152 I C -0.259 175.830 176.117 -0.046 0.000 1.011 152 I CA -0.962 60.293 61.300 -0.074 0.000 1.107 152 I CB 1.752 39.619 38.000 -0.220 0.000 1.285 152 I HN 0.564 nan 8.210 nan 0.000 0.436 153 M N 3.678 123.266 119.600 -0.021 0.000 2.520 153 M HA 0.828 5.308 4.480 0.000 0.000 0.280 153 M C -1.696 174.569 176.300 -0.058 0.000 1.232 153 M CA -0.726 54.566 55.300 -0.014 0.000 0.892 153 M CB 2.228 34.834 32.600 0.009 0.000 1.728 153 M HN 0.575 nan 8.290 nan 0.000 0.475 154 A N 1.470 124.259 122.820 -0.052 0.000 2.388 154 A HA 0.455 4.775 4.320 0.000 0.000 0.257 154 A C -0.749 176.794 177.584 -0.069 0.000 1.095 154 A CA -0.016 51.973 52.037 -0.079 0.000 0.791 154 A CB 0.126 19.090 19.000 -0.059 0.000 1.029 154 A HN 0.820 nan 8.150 nan 0.000 0.489 155 D N 1.959 122.303 120.400 -0.093 0.000 2.460 155 D HA 0.462 5.102 4.640 0.000 0.000 0.268 155 D C 1.191 177.459 176.300 -0.052 0.000 1.153 155 D CA 0.270 54.230 54.000 -0.067 0.000 0.929 155 D CB 0.536 41.292 40.800 -0.073 0.000 1.015 155 D HN 0.578 nan 8.370 nan 0.000 0.502 156 K N 1.734 122.114 120.400 -0.033 0.000 1.990 156 K HA -0.313 4.007 4.320 0.000 0.000 0.225 156 K C 2.239 178.830 176.600 -0.015 0.000 1.053 156 K CA 3.388 59.663 56.287 -0.019 0.000 0.982 156 K CB -1.800 30.694 32.500 -0.011 0.000 0.734 156 K HN 0.587 nan 8.250 nan 0.000 0.448 157 Q N -1.162 118.631 119.800 -0.012 0.000 2.160 157 Q HA -0.361 3.979 4.340 0.000 0.000 0.219 157 Q C 2.591 178.587 176.000 -0.007 0.000 1.051 157 Q CA 4.753 60.551 55.803 -0.008 0.000 0.929 157 Q CB -1.891 nan 28.738 nan 0.000 1.059 157 Q HN 1.293 nan 8.270 nan 0.000 0.428 158 K N 0.109 120.498 120.400 -0.017 0.000 2.487 158 K HA 0.214 4.534 4.320 0.000 0.000 0.192 158 K C 1.016 177.612 176.600 -0.007 0.000 1.027 158 K CA 0.907 57.185 56.287 -0.015 0.000 1.054 158 K CB -0.224 nan 32.500 nan 0.000 0.824 158 K HN 0.955 nan 8.250 nan 0.000 0.510 159 N N -2.728 115.969 118.700 -0.004 0.000 2.999 159 N HA -0.110 4.630 4.740 0.000 0.000 0.242 159 N C 0.439 175.959 175.510 0.018 0.000 1.016 159 N CA 1.201 54.267 53.050 0.027 0.000 0.894 159 N CB -1.534 36.980 38.487 0.045 0.000 1.113 159 N HN 0.874 nan 8.380 nan 0.000 0.555 160 G N -0.627 108.123 108.800 -0.084 0.000 2.704 160 G HA2 0.614 4.574 3.960 0.000 0.000 0.118 160 G HA3 0.614 4.574 3.960 0.000 0.000 0.118 160 G C -1.481 173.199 174.900 -0.367 0.000 1.197 160 G CA -0.142 44.786 45.100 -0.287 0.000 1.152 160 G HN 0.603 nan 8.290 nan 0.000 0.571 161 I N -2.677 117.573 120.570 -0.533 0.000 2.865 161 I HA 0.930 5.100 4.170 0.000 0.000 0.302 161 I C -0.284 175.689 176.117 -0.240 0.000 1.140 161 I CA -1.157 59.910 61.300 -0.388 0.000 1.021 161 I CB 2.119 39.746 38.000 -0.621 0.000 1.233 161 I HN 0.753 nan 8.210 nan 0.000 0.427 162 K N 4.353 124.675 120.400 -0.129 0.000 2.293 162 K HA 0.776 5.096 4.320 0.000 0.000 0.267 162 K C -1.122 175.474 176.600 -0.006 0.000 1.010 162 K CA -0.521 55.736 56.287 -0.051 0.000 0.875 162 K CB 1.140 33.630 32.500 -0.016 0.000 1.106 162 K HN 0.593 nan 8.250 nan 0.000 0.450 163 V N 2.808 122.742 119.914 0.033 0.000 2.540 163 V HA 0.657 4.777 4.120 0.000 0.000 0.302 163 V C -0.760 175.405 176.094 0.119 0.000 1.035 163 V CA -1.224 61.146 62.300 0.116 0.000 0.873 163 V CB 1.346 33.284 31.823 0.192 0.000 0.992 163 V HN 1.097 nan 8.190 nan 0.000 0.428 164 N N 3.084 121.881 118.700 0.163 0.000 2.329 164 N HA 0.849 5.589 4.740 0.000 0.000 0.282 164 N C -1.059 174.598 175.510 0.245 0.000 1.198 164 N CA -0.844 52.208 53.050 0.002 0.000 0.790 164 N CB 2.607 40.937 38.487 -0.261 0.000 1.579 164 N HN 0.622 nan 8.380 nan 0.000 0.475 165 F N -3.051 116.873 119.950 -0.043 0.000 2.799 165 F HA 0.597 5.124 4.527 0.000 0.000 0.316 165 F C -1.555 174.202 175.800 -0.072 0.000 1.155 165 F CA -1.078 56.922 58.000 -0.000 0.000 0.916 165 F CB 1.227 40.207 39.000 -0.033 0.000 1.294 165 F HN 0.341 nan 8.300 nan 0.000 0.447 166 K N 2.344 122.827 120.400 0.138 0.000 2.339 166 K HA 0.603 4.923 4.320 0.000 0.000 0.264 166 K C -1.137 175.465 176.600 0.003 0.000 0.986 166 K CA -0.524 55.782 56.287 0.032 0.000 0.866 166 K CB 1.431 33.953 32.500 0.036 0.000 1.103 166 K HN 0.476 nan 8.250 nan 0.000 0.441 167 I N 3.409 123.896 120.570 -0.138 0.000 2.428 167 I HA 0.292 4.462 4.170 0.000 0.000 0.296 167 I C 0.170 176.163 176.117 -0.206 0.000 0.985 167 I CA -0.611 60.428 61.300 -0.435 0.000 1.260 167 I CB 1.374 38.995 38.000 -0.631 0.000 1.389 167 I HN 0.485 nan 8.210 nan 0.000 0.484 168 R N 5.706 126.186 120.500 -0.035 0.000 2.288 168 R HA 0.401 4.741 4.340 0.000 0.000 0.326 168 R C -0.667 175.549 176.300 -0.141 0.000 0.959 168 R CA -0.657 55.423 56.100 -0.033 0.000 0.834 168 R CB 1.128 31.445 30.300 0.027 0.000 1.157 168 R HN 0.528 nan 8.270 nan 0.000 0.470 169 H N 2.115 121.217 119.070 0.053 0.000 2.489 169 H HA 0.168 4.724 4.556 0.000 0.000 0.322 169 H C -0.305 175.050 175.328 0.045 0.000 1.091 169 H CA -0.780 55.290 56.048 0.038 0.000 1.291 169 H CB 1.437 31.262 29.762 0.105 0.000 1.436 169 H HN 0.419 nan 8.280 nan 0.000 0.480 170 N N 2.944 121.728 118.700 0.140 0.000 2.442 170 N HA 0.057 4.797 4.740 0.000 0.000 0.265 170 N C 0.107 175.684 175.510 0.111 0.000 1.138 170 N CA -0.233 52.876 53.050 0.098 0.000 0.956 170 N CB 0.741 39.267 38.487 0.064 0.000 1.067 170 N HN 0.337 nan 8.380 nan 0.000 0.474 171 I N 1.652 122.278 120.570 0.093 0.000 2.612 171 I HA 0.111 4.281 4.170 0.000 0.000 0.295 171 I C 2.054 178.211 176.117 0.067 0.000 1.011 171 I CA -0.186 61.163 61.300 0.081 0.000 1.326 171 I CB 0.177 38.219 38.000 0.071 0.000 1.427 171 I HN 0.704 nan 8.210 nan 0.000 0.537 172 E N 3.757 123.995 120.200 0.063 0.000 2.171 172 E HA -0.251 4.099 4.350 0.000 0.000 0.197 172 E C 1.116 177.742 176.600 0.044 0.000 0.997 172 E CA 1.836 58.269 56.400 0.055 0.000 0.810 172 E CB -0.814 nan 29.700 nan 0.000 0.738 172 E HN 0.807 nan 8.360 nan 0.000 0.467 173 D N -2.131 118.294 120.400 0.041 0.000 2.349 173 D HA 0.258 4.898 4.640 0.000 0.000 0.224 173 D C 1.398 177.718 176.300 0.032 0.000 1.029 173 D CA 0.893 54.913 54.000 0.033 0.000 0.879 173 D CB -0.072 40.747 40.800 0.031 0.000 0.906 173 D HN 0.920 nan 8.370 nan 0.000 0.528 174 G N -0.009 108.814 108.800 0.037 0.000 2.141 174 G HA2 -0.252 3.708 3.960 0.000 0.000 0.231 174 G HA3 -0.252 3.708 3.960 0.000 0.000 0.231 174 G C 0.347 175.268 174.900 0.035 0.000 0.984 174 G CA 0.362 45.483 45.100 0.034 0.000 0.660 174 G HN 0.772 nan 8.290 nan 0.000 0.525 175 S N -1.357 114.368 115.700 0.042 0.000 2.707 175 S HA 0.840 5.310 4.470 0.000 0.000 0.276 175 S C -0.029 174.605 174.600 0.057 0.000 1.179 175 S CA -0.396 57.830 58.200 0.044 0.000 0.992 175 S CB 2.816 66.043 63.200 0.044 0.000 1.030 175 S HN 0.997 nan 8.310 nan 0.000 0.554 176 V N 1.522 121.472 119.914 0.060 0.000 2.735 176 V HA 0.568 4.688 4.120 0.000 0.000 0.310 176 V C -0.721 175.431 176.094 0.097 0.000 1.061 176 V CA -0.637 61.708 62.300 0.076 0.000 0.913 176 V CB 1.684 33.538 31.823 0.052 0.000 1.005 176 V HN 1.002 nan 8.190 nan 0.000 0.428 177 Q N 3.853 123.741 119.800 0.146 0.000 2.341 177 Q HA 0.601 4.941 4.340 0.000 0.000 0.268 177 Q C -1.038 175.097 176.000 0.225 0.000 1.013 177 Q CA -0.543 55.370 55.803 0.183 0.000 0.798 177 Q CB 1.694 30.555 28.738 0.205 0.000 1.253 177 Q HN 0.688 nan 8.270 nan 0.000 0.457 178 L N 3.345 124.667 121.223 0.165 0.000 2.456 178 L HA 0.631 4.971 4.340 0.000 0.000 0.272 178 L C -1.017 175.963 176.870 0.184 0.000 1.189 178 L CA 0.656 55.576 54.840 0.134 0.000 0.846 178 L CB 0.899 43.010 42.059 0.088 0.000 1.111 178 L HN 0.776 nan 8.230 nan 0.000 0.475 179 A N 3.950 126.833 122.820 0.106 0.000 2.605 179 A HA 0.379 4.699 4.320 0.000 0.000 0.293 179 A C -0.996 176.590 177.584 0.003 0.000 1.216 179 A CA -0.638 51.378 52.037 -0.036 0.000 0.742 179 A CB 0.075 19.043 19.000 -0.054 0.000 1.170 179 A HN 0.691 nan 8.150 nan 0.000 0.443 180 D N 1.523 121.910 120.400 -0.022 0.000 2.325 180 D HA 0.330 4.970 4.640 0.000 0.000 0.251 180 D C -0.535 175.668 176.300 -0.162 0.000 1.196 180 D CA 0.577 54.587 54.000 0.016 0.000 0.866 180 D CB 0.302 41.221 40.800 0.198 0.000 1.101 180 D HN 0.554 nan 8.370 nan 0.000 0.476 181 H N 2.698 121.415 119.070 -0.590 0.000 2.488 181 H HA 0.299 4.855 4.556 0.000 0.000 0.322 181 H C -0.768 173.956 175.328 -1.008 0.000 1.078 181 H CA -0.204 55.331 56.048 -0.856 0.000 1.260 181 H CB 0.517 29.238 29.762 -1.734 0.000 1.425 181 H HN 0.306 nan 8.280 nan 0.000 0.471 182 Y N 2.206 122.334 120.300 -0.287 0.000 2.338 182 Y HA 0.240 4.790 4.550 0.000 0.000 0.328 182 Y C -0.182 175.645 175.900 -0.122 0.000 0.965 182 Y CA -0.661 57.351 58.100 -0.146 0.000 1.208 182 Y CB 1.363 39.756 38.460 -0.111 0.000 1.132 182 Y HN 0.552 nan 8.280 nan 0.000 0.469 183 Q N 2.136 121.951 119.800 0.025 0.000 2.347 183 Q HA 0.486 4.826 4.340 0.000 0.000 0.271 183 Q C -1.802 174.232 176.000 0.057 0.000 1.064 183 Q CA -0.732 55.113 55.803 0.070 0.000 0.800 183 Q CB 2.428 31.250 28.738 0.140 0.000 1.304 183 Q HN 0.464 nan 8.270 nan 0.000 0.438 184 Q N 2.661 122.487 119.800 0.043 0.000 2.307 184 Q HA 0.436 4.776 4.340 0.000 0.000 0.262 184 Q C -1.538 174.439 176.000 -0.040 0.000 0.961 184 Q CA -0.489 55.309 55.803 -0.009 0.000 0.882 184 Q CB 1.595 30.334 28.738 0.000 0.000 1.264 184 Q HN 0.781 nan 8.270 nan 0.000 0.446 185 N N 1.245 119.831 118.700 -0.190 0.000 2.417 185 N HA 0.609 5.349 4.740 0.000 0.000 0.274 185 N C -1.043 174.201 175.510 -0.443 0.000 0.987 185 N CA -0.296 52.528 53.050 -0.376 0.000 0.912 185 N CB 2.229 40.311 38.487 -0.675 0.000 1.177 185 N HN 0.411 nan 8.380 nan 0.000 0.490 186 T N 1.773 116.292 114.554 -0.058 0.000 2.993 186 T HA 0.418 4.768 4.350 0.000 0.000 0.312 186 T C -2.873 172.071 174.700 0.406 0.000 1.115 186 T CA -1.660 60.523 62.100 0.139 0.000 1.027 186 T CB 1.396 70.303 68.868 0.066 0.000 1.116 186 T HN 0.153 nan 8.240 nan 0.000 0.464 187 P HA 0.197 nan 4.420 nan 0.000 0.259 187 P C 0.887 178.308 177.300 0.201 0.000 1.211 187 P CA 0.191 63.480 63.100 0.315 0.000 0.810 187 P CB -0.053 31.781 31.700 0.224 0.000 0.815 188 I N 1.518 122.198 120.570 0.183 0.000 2.953 188 I HA -0.122 4.048 4.170 0.000 0.000 0.271 188 I C 1.384 177.549 176.117 0.080 0.000 1.286 188 I CA 1.186 62.553 61.300 0.112 0.000 1.449 188 I CB -0.269 37.779 38.000 0.080 0.000 1.086 188 I HN 0.449 nan 8.210 nan 0.000 0.483 189 G N -1.307 107.540 108.800 0.078 0.000 2.870 189 G HA2 0.339 4.299 3.960 0.000 0.000 0.299 189 G HA3 0.339 4.299 3.960 0.000 0.000 0.299 189 G C 0.151 175.080 174.900 0.049 0.000 1.324 189 G CA 0.333 45.466 45.100 0.054 0.000 0.808 189 G HN 0.011 nan 8.290 nan 0.000 0.535 190 D N -0.904 119.516 120.400 0.034 0.000 2.277 190 D HA 0.337 4.977 4.640 0.000 0.000 0.208 190 D C 1.355 177.668 176.300 0.021 0.000 0.962 190 D CA 0.995 55.011 54.000 0.027 0.000 0.865 190 D CB -0.172 nan 40.800 nan 0.000 0.939 190 D HN 0.816 nan 8.370 nan 0.000 0.510 191 G N 1.682 110.492 108.800 0.016 0.000 2.355 191 G HA2 0.492 4.452 3.960 0.000 0.000 0.276 191 G HA3 0.492 4.452 3.960 0.000 0.000 0.276 191 G C -1.638 173.266 174.900 0.007 0.000 1.198 191 G CA -0.497 44.608 45.100 0.008 0.000 0.876 191 G HN 0.282 nan 8.290 nan 0.000 0.478 192 P HA 0.089 nan 4.420 nan 0.000 0.273 192 P C -0.032 177.269 177.300 0.001 0.000 1.193 192 P CA 0.142 63.248 63.100 0.009 0.000 0.777 192 P CB 0.356 32.059 31.700 0.005 0.000 0.803 193 V N -2.614 117.306 119.914 0.011 0.000 3.264 193 V HA 0.508 4.628 4.120 0.000 0.000 0.294 193 V C -0.761 175.348 176.094 0.025 0.000 1.429 193 V CA -1.334 60.969 62.300 0.004 0.000 1.053 193 V CB 1.540 33.373 31.823 0.016 0.000 1.128 193 V HN 0.418 nan 8.190 nan 0.000 0.452 194 L N 2.072 123.305 121.223 0.017 0.000 2.319 194 L HA 0.548 4.888 4.340 0.000 0.000 0.280 194 L C -0.392 176.508 176.870 0.050 0.000 1.099 194 L CA -0.410 54.448 54.840 0.030 0.000 0.828 194 L CB 0.654 42.723 42.059 0.017 0.000 1.150 194 L HN 0.481 nan 8.230 nan 0.000 0.442 195 L N 5.682 126.923 121.223 0.030 0.000 2.283 195 L HA 0.406 4.746 4.340 0.000 0.000 0.281 195 L C -1.836 175.008 176.870 -0.043 0.000 1.033 195 L CA -1.438 53.403 54.840 0.002 0.000 0.848 195 L CB 1.423 43.480 42.059 -0.004 0.000 1.226 195 L HN 0.446 nan 8.230 nan 0.000 0.429 196 P HA 0.144 nan 4.420 nan 0.000 0.272 196 P C -0.455 176.678 177.300 -0.280 0.000 1.230 196 P CA -0.329 62.617 63.100 -0.258 0.000 0.788 196 P CB 1.432 33.114 31.700 -0.030 0.000 0.949 197 D N -0.179 119.874 120.400 -0.578 0.000 2.376 197 D HA 0.064 4.704 4.640 0.000 0.000 0.268 197 D C 0.445 176.716 176.300 -0.048 0.000 1.252 197 D CA -0.157 53.691 54.000 -0.253 0.000 1.041 197 D CB 0.084 40.758 40.800 -0.209 0.000 1.109 197 D HN 0.442 nan 8.370 nan 0.000 0.552 198 N N 0.860 119.580 118.700 0.033 0.000 2.420 198 N HA 0.004 4.744 4.740 0.000 0.000 0.262 198 N C -0.354 175.274 175.510 0.197 0.000 1.144 198 N CA -0.027 53.088 53.050 0.108 0.000 0.952 198 N CB 0.608 39.148 38.487 0.088 0.000 1.081 198 N HN 0.509 nan 8.380 nan 0.000 0.480 199 H N 0.874 120.005 119.070 0.102 0.000 2.933 199 H HA 0.419 4.975 4.556 0.000 0.000 0.310 199 H C -1.522 173.896 175.328 0.149 0.000 1.351 199 H CA -0.787 55.316 56.048 0.092 0.000 1.137 199 H CB 1.035 30.832 29.762 0.058 0.000 1.853 199 H HN 0.630 nan 8.280 nan 0.000 0.539 200 Y N -0.475 119.725 120.300 -0.167 0.000 2.689 200 Y HA 0.686 5.236 4.550 0.000 0.000 0.333 200 Y C -1.998 173.774 175.900 -0.214 0.000 1.190 200 Y CA -1.495 56.404 58.100 -0.335 0.000 1.063 200 Y CB 1.430 39.539 38.460 -0.585 0.000 1.294 200 Y HN 0.529 nan 8.280 nan 0.000 0.466 201 L N 2.499 123.664 121.223 -0.096 0.000 2.349 201 L HA 0.487 4.827 4.340 0.000 0.000 0.278 201 L C -0.426 176.441 176.870 -0.005 0.000 0.996 201 L CA -0.955 53.807 54.840 -0.130 0.000 0.825 201 L CB 2.060 44.019 42.059 -0.168 0.000 1.243 201 L HN 0.812 nan 8.230 nan 0.000 0.412 202 S N 1.916 117.623 115.700 0.011 0.000 2.430 202 S HA 0.488 4.958 4.470 0.000 0.000 0.289 202 S C -0.216 174.386 174.600 0.003 0.000 1.143 202 S CA -0.252 57.989 58.200 0.068 0.000 1.067 202 S CB 0.445 63.709 63.200 0.107 0.000 0.964 202 S HN 0.583 nan 8.310 nan 0.000 0.485 203 T N 4.956 119.504 114.554 -0.009 0.000 2.829 203 T HA 0.569 4.919 4.350 0.000 0.000 0.280 203 T C -0.860 173.880 174.700 0.067 0.000 0.999 203 T CA -0.484 61.623 62.100 0.010 0.000 0.983 203 T CB 0.707 69.549 68.868 -0.044 0.000 0.968 203 T HN 0.662 nan 8.240 nan 0.000 0.446 204 c N 2.374 121.038 118.600 0.107 0.000 2.535 204 c HA 0.798 5.368 4.570 0.000 0.000 0.319 204 c C 0.022 174.209 174.090 0.161 0.000 1.171 204 c CA -0.778 55.635 56.329 0.140 0.000 1.394 204 c CB 1.388 43.975 42.510 0.128 0.000 1.990 204 c HN 0.906 nan 8.230 nan 0.000 0.466 205 S N 1.346 117.158 115.700 0.186 0.000 2.538 205 S HA 0.855 5.325 4.470 0.000 0.000 0.288 205 S C -0.650 174.009 174.600 0.099 0.000 1.108 205 S CA -0.416 57.841 58.200 0.096 0.000 0.971 205 S CB 1.757 64.949 63.200 -0.014 0.000 1.041 205 S HN 1.027 nan 8.310 nan 0.000 0.483 206 A N 3.408 126.258 122.820 0.049 0.000 2.319 206 A HA 0.727 5.047 4.320 0.000 0.000 0.310 206 A C -0.818 176.749 177.584 -0.028 0.000 1.152 206 A CA -0.604 51.455 52.037 0.037 0.000 0.783 206 A CB 0.435 19.482 19.000 0.078 0.000 1.184 206 A HN 0.784 nan 8.150 nan 0.000 0.474 207 L N 2.848 124.015 121.223 -0.093 0.000 2.289 207 L HA 0.647 4.987 4.340 0.000 0.000 0.285 207 L C 0.562 177.382 176.870 -0.083 0.000 1.049 207 L CA -0.242 54.472 54.840 -0.211 0.000 0.804 207 L CB 1.534 43.218 42.059 -0.624 0.000 1.195 207 L HN 0.935 nan 8.230 nan 0.000 0.428 208 S N 2.758 118.507 115.700 0.081 0.000 2.794 208 S HA 0.700 5.170 4.470 0.000 0.000 0.299 208 S C -1.039 173.717 174.600 0.260 0.000 1.179 208 S CA -1.065 57.262 58.200 0.212 0.000 0.838 208 S CB 2.808 66.072 63.200 0.106 0.000 1.206 208 S HN 0.525 nan 8.310 nan 0.000 0.523 209 K N -0.093 120.419 120.400 0.187 0.000 2.400 209 K HA 0.522 4.842 4.320 0.000 0.000 0.246 209 K C -1.762 174.991 176.600 0.256 0.000 0.995 209 K CA -0.809 55.601 56.287 0.204 0.000 0.840 209 K CB 1.444 33.946 32.500 0.003 0.000 1.293 209 K HN 0.674 nan 8.250 nan 0.000 0.445 210 D N 1.653 122.293 120.400 0.401 0.000 2.225 210 D HA 0.178 4.818 4.640 0.000 0.000 0.248 210 D C -1.667 174.645 176.300 0.021 0.000 1.096 210 D CA -2.303 51.677 54.000 -0.033 0.000 0.863 210 D CB 1.418 41.990 40.800 -0.380 0.000 1.156 210 D HN 0.095 nan 8.370 nan 0.000 0.450 211 P HA -0.074 nan 4.420 nan 0.000 0.214 211 P C 0.406 177.698 177.300 -0.013 0.000 1.162 211 P CA 1.153 64.258 63.100 0.008 0.000 0.879 211 P CB -0.296 31.402 31.700 -0.003 0.000 0.786 212 N N 0.466 119.136 118.700 -0.050 0.000 3.052 212 N HA 0.106 4.846 4.740 0.000 0.000 0.302 212 N C -0.013 175.442 175.510 -0.092 0.000 1.332 212 N CA -0.226 52.793 53.050 -0.052 0.000 1.129 212 N CB -1.013 nan 38.487 nan 0.000 1.436 212 N HN 0.293 nan 8.380 nan 0.000 0.536 213 E N -0.209 119.937 120.200 -0.090 0.000 2.102 213 E HA 0.502 4.852 4.350 0.000 0.000 0.263 213 E C 1.109 177.744 176.600 0.058 0.000 0.894 213 E CA -0.292 56.013 56.400 -0.159 0.000 0.746 213 E CB 1.049 30.523 29.700 -0.377 0.000 1.129 213 E HN 0.339 nan 8.360 nan 0.000 0.416 214 K N 3.032 123.453 120.400 0.036 0.000 2.019 214 K HA 0.182 4.502 4.320 0.000 0.000 0.209 214 K C 1.494 178.175 176.600 0.135 0.000 1.032 214 K CA 1.351 57.682 56.287 0.073 0.000 0.947 214 K CB -1.368 nan 32.500 nan 0.000 0.757 214 K HN 0.658 nan 8.250 nan 0.000 0.444 215 R N 1.948 122.528 120.500 0.133 0.000 2.829 215 R HA -0.001 4.339 4.340 0.000 0.000 0.267 215 R C 0.101 176.566 176.300 0.275 0.000 0.985 215 R CA 0.520 56.725 56.100 0.174 0.000 1.128 215 R CB -0.987 nan 30.300 nan 0.000 1.010 215 R HN 0.679 nan 8.270 nan 0.000 0.449 216 D N 1.619 122.170 120.400 0.251 0.000 2.348 216 D HA 0.048 4.688 4.640 0.000 0.000 0.259 216 D C -0.036 176.589 176.300 0.542 0.000 1.296 216 D CA 0.381 54.574 54.000 0.321 0.000 0.931 216 D CB -0.146 40.805 40.800 0.252 0.000 1.067 216 D HN 0.696 nan 8.370 nan 0.000 0.503 217 H N 1.595 120.779 119.070 0.191 0.000 2.693 217 H HA 0.648 5.204 4.556 0.000 0.000 0.348 217 H C -0.896 173.962 175.328 -0.783 0.000 1.222 217 H CA -1.153 54.804 56.048 -0.153 0.000 1.270 217 H CB 1.990 31.697 29.762 -0.091 0.000 1.798 217 H HN 0.295 nan 8.280 nan 0.000 0.592 218 M N 2.294 121.489 119.600 -0.675 0.000 2.272 218 M HA 0.226 4.706 4.480 0.000 0.000 0.240 218 M C -2.257 173.967 176.300 -0.126 0.000 0.991 218 M CA -0.551 54.393 55.300 -0.594 0.000 1.008 218 M CB 1.368 33.341 32.600 -1.044 0.000 2.221 218 M HN 0.365 nan 8.290 nan 0.000 0.469 219 V N 5.720 125.640 119.914 0.011 0.000 2.383 219 V HA 0.493 4.613 4.120 0.000 0.000 0.275 219 V C -0.457 175.634 176.094 -0.005 0.000 1.036 219 V CA -0.490 61.812 62.300 0.003 0.000 0.889 219 V CB 1.397 33.249 31.823 0.048 0.000 0.985 219 V HN 0.804 nan 8.190 nan 0.000 0.459 220 L N 6.189 127.391 121.223 -0.036 0.000 2.362 220 L HA 0.822 5.162 4.340 0.000 0.000 0.271 220 L C -1.210 175.616 176.870 -0.074 0.000 1.002 220 L CA -0.743 54.076 54.840 -0.034 0.000 0.818 220 L CB 1.939 44.024 42.059 0.042 0.000 1.298 220 L HN 0.621 nan 8.230 nan 0.000 0.420 221 L N 4.236 125.419 121.223 -0.067 0.000 2.385 221 L HA 0.634 4.974 4.340 0.000 0.000 0.273 221 L C -1.078 175.688 176.870 -0.173 0.000 0.990 221 L CA 0.136 54.910 54.840 -0.109 0.000 0.821 221 L CB 1.771 43.829 42.059 -0.002 0.000 1.279 221 L HN 0.788 nan 8.230 nan 0.000 0.412 222 E N 4.048 123.994 120.200 -0.422 0.000 2.314 222 E HA 0.520 4.870 4.350 0.000 0.000 0.272 222 E C -2.032 174.105 176.600 -0.772 0.000 0.884 222 E CA -0.646 55.510 56.400 -0.407 0.000 0.753 222 E CB 1.603 31.204 29.700 -0.165 0.000 1.213 222 E HN 0.502 nan 8.360 nan 0.000 0.432 223 F N 2.395 122.340 119.950 -0.009 0.000 2.496 223 F HA 0.406 4.933 4.527 0.000 0.000 0.341 223 F C -0.785 175.004 175.800 -0.017 0.000 1.134 223 F CA -0.809 57.188 58.000 -0.004 0.000 0.968 223 F CB 2.064 41.066 39.000 0.003 0.000 1.205 223 F HN 0.196 nan 8.300 nan 0.000 0.436 224 V N 1.420 121.372 119.914 0.064 0.000 2.540 224 V HA 0.803 4.923 4.120 0.000 0.000 0.302 224 V C -0.384 175.696 176.094 -0.023 0.000 1.035 224 V CA -0.694 61.601 62.300 -0.008 0.000 0.873 224 V CB 1.949 33.724 31.823 -0.080 0.000 0.992 224 V HN 0.753 nan 8.190 nan 0.000 0.428 225 T N 2.633 117.148 114.554 -0.066 0.000 3.011 225 T HA 0.729 5.079 4.350 0.000 0.000 0.303 225 T C -0.386 174.181 174.700 -0.221 0.000 0.997 225 T CA 0.123 62.153 62.100 -0.116 0.000 1.007 225 T CB 1.349 70.185 68.868 -0.052 0.000 1.017 225 T HN 1.276 nan 8.240 nan 0.000 0.443 226 A N 3.299 125.893 122.820 -0.377 0.000 2.371 226 A HA 0.939 5.259 4.320 0.000 0.000 0.257 226 A C 0.586 177.952 177.584 -0.363 0.000 1.089 226 A CA 0.096 51.849 52.037 -0.473 0.000 0.794 226 A CB 0.166 18.554 19.000 -1.020 0.000 1.029 226 A HN 1.718 nan 8.150 nan 0.000 0.488 227 A N -0.132 122.398 122.820 -0.484 0.000 2.524 227 A HA 0.835 5.155 4.320 0.000 0.000 0.303 227 A C 0.586 177.807 177.584 -0.605 0.000 1.195 227 A CA -0.006 51.753 52.037 -0.463 0.000 0.651 227 A CB 0.108 18.821 19.000 -0.478 0.000 1.323 227 A HN 2.576 nan 8.150 nan 0.000 0.479 228 G N -1.376 107.218 108.800 -0.343 0.000 2.316 228 G HA2 -0.069 3.891 3.960 0.000 0.000 0.203 228 G HA3 -0.069 3.891 3.960 0.000 0.000 0.203 228 G C 0.222 175.179 174.900 0.095 0.000 0.999 228 G CA 0.235 45.291 45.100 -0.074 0.000 0.649 228 G HN 0.884 nan 8.290 nan 0.000 0.489 229 I N 0.000 120.607 120.570 0.062 0.000 2.984 229 I HA 0.000 4.170 4.170 0.000 0.000 0.288 229 I CA 0.000 61.348 61.300 0.080 0.000 1.566 229 I CB 0.000 38.003 38.000 0.006 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494