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 1s5z_1_A DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRNIIHGSD SVESANREIA LWFKPEELLT EVKPNPNLYE 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.039 176.094 -0.091 0.000 1.182 6 V CA 0.000 62.264 62.300 -0.060 0.000 1.235 6 V CB 0.000 31.797 31.823 -0.043 0.000 1.184 7 N N 4.337 122.921 118.700 -0.194 0.000 2.416 7 N HA 0.162 4.908 4.740 0.011 0.000 0.215 7 N C 0.523 175.950 175.510 -0.139 0.000 1.208 7 N CA 0.009 52.875 53.050 -0.306 0.000 0.834 7 N CB 0.285 38.268 38.487 -0.840 0.000 1.072 7 N HN 0.454 nan 8.380 nan 0.000 0.472 8 K N 0.377 120.737 120.400 -0.067 0.000 2.402 8 K HA 0.108 4.434 4.320 0.011 0.000 0.204 8 K C 0.277 176.872 176.600 -0.008 0.000 1.056 8 K CA -0.119 56.151 56.287 -0.028 0.000 1.069 8 K CB 0.916 33.397 32.500 -0.032 0.000 0.888 8 K HN 0.371 nan 8.250 nan 0.000 0.546 9 E N 1.356 121.555 120.200 -0.001 0.000 2.415 9 E HA 0.008 4.364 4.350 0.011 0.000 0.262 9 E C -0.644 175.949 176.600 -0.011 0.000 1.038 9 E CA 0.371 56.771 56.400 -0.001 0.000 0.921 9 E CB 0.613 30.317 29.700 0.006 0.000 0.950 9 E HN -0.002 nan 8.360 nan 0.000 0.438 10 R N 1.565 122.053 120.500 -0.020 0.000 2.771 10 R HA 0.423 4.769 4.340 0.011 0.000 0.274 10 R C -0.996 175.288 176.300 -0.027 0.000 0.987 10 R CA -0.768 55.313 56.100 -0.031 0.000 0.908 10 R CB 2.357 32.644 30.300 -0.023 0.000 1.213 10 R HN 0.477 nan 8.270 nan 0.000 0.468 11 T N 0.862 115.391 114.554 -0.042 0.000 2.903 11 T HA 0.509 4.866 4.350 0.011 0.000 0.299 11 T C -1.724 173.003 174.700 0.045 0.000 1.093 11 T CA -0.561 61.531 62.100 -0.013 0.000 1.002 11 T CB 0.990 69.793 68.868 -0.108 0.000 1.127 11 T HN 0.358 nan 8.240 nan 0.000 0.488 12 F N 4.700 124.631 119.950 -0.031 0.000 2.415 12 F HA 0.749 5.279 4.527 0.005 0.000 0.348 12 F C -1.427 174.347 175.800 -0.044 0.000 1.119 12 F CA -0.951 57.040 58.000 -0.015 0.000 1.069 12 F CB 0.467 39.489 39.000 0.038 0.000 1.124 12 F HN 0.412 nan 8.300 nan 0.000 0.472 13 L N 5.705 126.395 121.223 -0.889 0.000 2.354 13 L HA 0.886 5.232 4.340 0.011 0.000 0.269 13 L C -0.871 175.405 176.870 -0.990 0.000 1.005 13 L CA -1.112 53.282 54.840 -0.742 0.000 0.819 13 L CB 2.041 43.822 42.059 -0.464 0.000 1.311 13 L HN 0.764 nan 8.230 nan 0.000 0.423 14 A N 2.115 124.564 122.820 -0.618 0.000 2.408 14 A HA 0.681 5.007 4.320 0.011 0.000 0.295 14 A C -1.114 176.374 177.584 -0.160 0.000 1.040 14 A CA -0.463 51.286 52.037 -0.479 0.000 0.707 14 A CB 1.687 20.307 19.000 -0.634 0.000 1.235 14 A HN 0.328 nan 8.150 nan 0.000 0.418 15 V N 4.125 123.983 119.914 -0.094 0.000 2.389 15 V HA 0.137 4.264 4.120 0.011 0.000 0.264 15 V C 0.612 176.716 176.094 0.018 0.000 1.049 15 V CA -0.164 62.131 62.300 -0.007 0.000 0.932 15 V CB 0.438 32.263 31.823 0.002 0.000 1.011 15 V HN 0.907 nan 8.190 nan 0.000 0.475 16 K N 5.725 126.171 120.400 0.076 0.000 2.187 16 K HA 0.149 4.476 4.320 0.011 0.000 0.247 16 K C -1.499 175.139 176.600 0.064 0.000 1.019 16 K CA -1.162 55.193 56.287 0.113 0.000 0.893 16 K CB 0.125 32.770 32.500 0.242 0.000 1.025 16 K HN 0.263 nan 8.250 nan 0.000 0.500 17 P HA -0.265 nan 4.420 nan 0.000 0.217 17 P C 0.574 177.879 177.300 0.009 0.000 1.151 17 P CA 1.638 64.644 63.100 -0.156 0.000 0.849 17 P CB 0.049 31.388 31.700 -0.602 0.000 0.787 18 D N -1.255 119.279 120.400 0.224 0.000 2.117 18 D HA -0.098 4.549 4.640 0.011 0.000 0.198 18 D C 2.270 178.640 176.300 0.118 0.000 0.982 18 D CA 1.745 55.901 54.000 0.260 0.000 0.828 18 D CB -1.616 39.395 40.800 0.352 0.000 0.967 18 D HN 0.148 nan 8.370 nan 0.000 0.464 19 G N 0.856 109.716 108.800 0.100 0.000 2.442 19 G HA2 -0.193 3.774 3.960 0.011 0.000 0.219 19 G HA3 -0.193 3.774 3.960 0.011 0.000 0.219 19 G C 1.913 176.813 174.900 -0.001 0.000 1.141 19 G CA 1.154 46.273 45.100 0.033 0.000 0.763 19 G HN 0.305 nan 8.290 nan 0.000 0.554 20 V N 1.275 121.195 119.914 0.011 0.000 2.379 20 V HA -0.035 4.091 4.120 0.011 0.000 0.245 20 V C 3.270 179.361 176.094 -0.006 0.000 1.044 20 V CA 1.841 64.138 62.300 -0.004 0.000 1.036 20 V CB -0.603 31.216 31.823 -0.006 0.000 0.664 20 V HN 0.457 nan 8.190 nan 0.000 0.453 21 A N -0.032 122.792 122.820 0.007 0.000 2.015 21 A HA -0.163 4.164 4.320 0.011 0.000 0.219 21 A C 2.231 179.818 177.584 0.005 0.000 1.163 21 A CA 1.324 53.368 52.037 0.011 0.000 0.646 21 A CB -0.399 18.619 19.000 0.031 0.000 0.806 21 A HN 0.532 nan 8.150 nan 0.000 0.448 22 R N -1.124 119.374 120.500 -0.002 0.000 2.310 22 R HA 0.229 4.575 4.340 0.011 0.000 0.202 22 R C 0.934 177.199 176.300 -0.058 0.000 0.933 22 R CA 0.431 56.517 56.100 -0.023 0.000 1.054 22 R CB -0.076 30.209 30.300 -0.024 0.000 0.985 22 R HN 0.609 nan 8.270 nan 0.000 0.489 23 G N 1.439 110.207 108.800 -0.053 0.000 2.272 23 G HA2 -0.243 3.723 3.960 0.011 0.000 0.280 23 G HA3 -0.243 3.723 3.960 0.011 0.000 0.280 23 G C 0.264 175.096 174.900 -0.112 0.000 1.067 23 G CA -0.138 44.924 45.100 -0.064 0.000 0.902 23 G HN 0.330 nan 8.290 nan 0.000 0.500 24 L N -0.495 120.646 121.223 -0.137 0.000 2.728 24 L HA 0.176 4.523 4.340 0.011 0.000 0.238 24 L C 2.429 179.232 176.870 -0.112 0.000 1.143 24 L CA -0.233 54.478 54.840 -0.215 0.000 0.937 24 L CB 0.442 42.292 42.059 -0.348 0.000 1.225 24 L HN 0.219 nan 8.230 nan 0.000 0.507 25 V N 0.629 120.512 119.914 -0.052 0.000 2.261 25 V HA -0.226 3.901 4.120 0.011 0.000 0.246 25 V C 2.588 178.693 176.094 0.017 0.000 1.047 25 V CA 2.411 64.709 62.300 -0.005 0.000 1.015 25 V CB -0.993 30.834 31.823 0.007 0.000 0.642 25 V HN 0.593 nan 8.190 nan 0.000 0.446 26 G N -0.364 108.439 108.800 0.005 0.000 2.418 26 G HA2 -0.316 3.650 3.960 0.011 0.000 0.217 26 G HA3 -0.316 3.650 3.960 0.011 0.000 0.217 26 G C 1.487 176.402 174.900 0.024 0.000 1.158 26 G CA 1.088 46.202 45.100 0.023 0.000 0.771 26 G HN 0.562 nan 8.290 nan 0.000 0.545 27 E N 0.805 120.997 120.200 -0.014 0.000 2.058 27 E HA -0.125 4.232 4.350 0.011 0.000 0.194 27 E C 2.377 178.995 176.600 0.030 0.000 0.997 27 E CA 1.110 57.505 56.400 -0.008 0.000 0.801 27 E CB -0.414 29.229 29.700 -0.094 0.000 0.746 27 E HN 0.519 nan 8.360 nan 0.000 0.450 28 I N 0.143 120.736 120.570 0.037 0.000 2.163 28 I HA -0.223 3.953 4.170 0.011 0.000 0.240 28 I C 2.427 178.650 176.117 0.177 0.000 1.081 28 I CA 1.062 62.425 61.300 0.104 0.000 1.353 28 I CB -0.307 37.768 38.000 0.126 0.000 1.054 28 I HN 0.155 nan 8.210 nan 0.000 0.407 29 I N 0.979 121.662 120.570 0.189 0.000 2.208 29 I HA -0.324 3.853 4.170 0.011 0.000 0.245 29 I C 2.823 179.067 176.117 0.211 0.000 1.097 29 I CA 1.433 62.900 61.300 0.278 0.000 1.363 29 I CB -0.517 37.624 38.000 0.236 0.000 1.051 29 I HN 0.216 nan 8.210 nan 0.000 0.413 30 A N 0.880 123.768 122.820 0.114 0.000 1.902 30 A HA -0.213 4.113 4.320 0.011 0.000 0.217 30 A C 2.396 179.984 177.584 0.007 0.000 1.181 30 A CA 1.466 53.543 52.037 0.066 0.000 0.623 30 A CB -0.582 18.441 19.000 0.039 0.000 0.818 30 A HN 0.322 nan 8.150 nan 0.000 0.443 31 R N -1.860 118.604 120.500 -0.060 0.000 2.091 31 R HA -0.190 4.156 4.340 0.011 0.000 0.238 31 R C 1.969 178.082 176.300 -0.312 0.000 1.136 31 R CA 1.931 57.905 56.100 -0.210 0.000 0.959 31 R CB -0.528 29.578 30.300 -0.325 0.000 0.856 31 R HN 0.676 nan 8.270 nan 0.000 0.437 32 Y N 0.892 121.108 120.300 -0.141 0.000 2.314 32 Y HA -0.096 4.459 4.550 0.008 0.000 0.293 32 Y C 2.179 178.044 175.900 -0.058 0.000 1.129 32 Y CA 1.023 58.968 58.100 -0.258 0.000 1.201 32 Y CB -0.067 37.800 38.460 -0.987 0.000 0.999 32 Y HN 0.132 nan 8.280 nan 0.000 0.541 33 E N 0.128 120.428 120.200 0.166 0.000 2.072 33 E HA -0.169 4.187 4.350 0.011 0.000 0.190 33 E C 1.966 178.596 176.600 0.051 0.000 0.982 33 E CA 1.013 57.522 56.400 0.182 0.000 0.803 33 E CB -0.116 29.685 29.700 0.169 0.000 0.755 33 E HN 0.419 nan 8.360 nan 0.000 0.453 34 K N 0.939 121.336 120.400 -0.005 0.000 2.097 34 K HA -0.179 4.148 4.320 0.011 0.000 0.206 34 K C 2.121 178.655 176.600 -0.109 0.000 1.049 34 K CA 1.088 57.343 56.287 -0.054 0.000 0.933 34 K CB -0.045 32.417 32.500 -0.063 0.000 0.717 34 K HN -0.140 nan 8.250 nan 0.000 0.442 35 K N -0.013 120.299 120.400 -0.145 0.000 2.097 35 K HA -0.135 4.192 4.320 0.011 0.000 0.206 35 K C 1.022 177.403 176.600 -0.365 0.000 1.049 35 K CA 1.884 58.019 56.287 -0.253 0.000 0.933 35 K CB -0.023 32.322 32.500 -0.258 0.000 0.717 35 K HN 0.301 nan 8.250 nan 0.000 0.442 36 G N -1.918 106.721 108.800 -0.268 0.000 2.183 36 G HA2 -0.132 3.835 3.960 0.011 0.000 0.168 36 G HA3 -0.132 3.835 3.960 0.011 0.000 0.168 36 G C -0.303 174.496 174.900 -0.167 0.000 1.008 36 G CA -0.253 44.689 45.100 -0.262 0.000 0.677 36 G HN 0.105 nan 8.290 nan 0.000 0.498 37 F N 0.590 120.625 119.950 0.141 0.000 2.379 37 F HA 0.665 5.198 4.527 0.010 0.000 0.332 37 F C 0.807 176.822 175.800 0.358 0.000 1.096 37 F CA -1.167 56.988 58.000 0.258 0.000 1.105 37 F CB 1.736 40.898 39.000 0.270 0.000 1.189 37 F HN -0.053 nan 8.300 nan 0.000 0.515 38 V N 4.130 124.355 119.914 0.518 0.000 2.427 38 V HA 0.242 4.369 4.120 0.011 0.000 0.286 38 V C -0.394 175.724 176.094 0.040 0.000 1.034 38 V CA -0.924 61.539 62.300 0.272 0.000 0.893 38 V CB 1.569 33.489 31.823 0.160 0.000 0.982 38 V HN 0.512 nan 8.190 nan 0.000 0.452 39 L N 6.759 127.868 121.223 -0.190 0.000 2.385 39 L HA 0.265 4.611 4.340 0.011 0.000 0.281 39 L C 0.810 177.464 176.870 -0.359 0.000 1.106 39 L CA 0.606 55.060 54.840 -0.644 0.000 0.856 39 L CB 1.131 42.891 42.059 -0.497 0.000 1.186 39 L HN 0.627 nan 8.230 nan 0.000 0.453 40 V N 1.950 121.629 119.914 -0.391 0.000 3.528 40 V HA 0.699 4.826 4.120 0.011 0.000 0.294 40 V C 0.552 176.440 176.094 -0.344 0.000 1.404 40 V CA 0.422 62.561 62.300 -0.268 0.000 1.065 40 V CB -0.184 31.523 31.823 -0.194 0.000 0.904 40 V HN 0.815 nan 8.190 nan 0.000 0.435 41 G N 0.461 108.982 108.800 -0.466 0.000 2.768 41 G HA2 0.651 4.617 3.960 0.011 0.000 0.297 41 G HA3 0.651 4.617 3.960 0.011 0.000 0.297 41 G C -2.159 172.521 174.900 -0.368 0.000 1.430 41 G CA -0.503 44.222 45.100 -0.625 0.000 1.030 41 G HN 0.561 nan 8.290 nan 0.000 0.553 42 L N 1.257 122.483 121.223 0.005 0.000 2.592 42 L HA 0.870 5.216 4.340 0.011 0.000 0.258 42 L C -1.196 175.844 176.870 0.283 0.000 0.926 42 L CA -0.581 54.366 54.840 0.179 0.000 0.885 42 L CB 2.038 44.105 42.059 0.014 0.000 1.380 42 L HN 0.966 nan 8.230 nan 0.000 0.415 43 K N 3.206 123.756 120.400 0.249 0.000 2.653 43 K HA 0.406 4.732 4.320 0.011 0.000 0.274 43 K C -2.077 174.574 176.600 0.085 0.000 0.974 43 K CA -0.918 55.454 56.287 0.143 0.000 0.868 43 K CB 1.334 33.913 32.500 0.132 0.000 1.408 43 K HN 0.652 nan 8.250 nan 0.000 0.397 44 Q N 3.383 123.217 119.800 0.056 0.000 2.245 44 Q HA 0.729 5.075 4.340 0.011 0.000 0.256 44 Q C -1.118 174.901 176.000 0.031 0.000 0.942 44 Q CA -0.873 54.955 55.803 0.042 0.000 0.896 44 Q CB 1.192 29.948 28.738 0.029 0.000 1.272 44 Q HN 0.680 nan 8.270 nan 0.000 0.442 45 L N -0.510 120.736 121.223 0.038 0.000 2.775 45 L HA 0.648 4.995 4.340 0.011 0.000 0.263 45 L C -1.541 175.339 176.870 0.018 0.000 1.017 45 L CA -1.268 53.582 54.840 0.016 0.000 0.891 45 L CB 1.585 43.646 42.059 0.003 0.000 1.482 45 L HN 0.325 nan 8.230 nan 0.000 0.410 46 V N 1.617 121.520 119.914 -0.017 0.000 2.318 46 V HA 0.395 4.521 4.120 0.011 0.000 0.271 46 V C -1.980 174.079 176.094 -0.059 0.000 1.030 46 V CA -1.306 60.975 62.300 -0.032 0.000 0.844 46 V CB 0.705 32.502 31.823 -0.043 0.000 1.015 46 V HN 0.660 nan 8.190 nan 0.000 0.460 47 P HA 0.043 nan 4.420 nan 0.000 0.265 47 P C 0.220 177.435 177.300 -0.141 0.000 1.187 47 P CA 0.530 63.542 63.100 -0.146 0.000 0.766 47 P CB 0.401 32.049 31.700 -0.086 0.000 0.820 48 T N 1.202 115.642 114.554 -0.190 0.000 2.874 48 T HA 0.137 4.494 4.350 0.011 0.000 0.281 48 T C 1.323 175.949 174.700 -0.124 0.000 0.994 48 T CA -0.593 61.423 62.100 -0.140 0.000 1.015 48 T CB 0.513 69.293 68.868 -0.145 0.000 1.028 48 T HN 0.335 nan 8.240 nan 0.000 0.523 49 K N 0.576 120.925 120.400 -0.084 0.000 2.057 49 K HA -0.131 4.195 4.320 0.011 0.000 0.207 49 K C 1.789 178.357 176.600 -0.054 0.000 1.049 49 K CA 2.155 58.407 56.287 -0.059 0.000 0.931 49 K CB -0.184 32.292 32.500 -0.041 0.000 0.714 49 K HN 0.799 nan 8.250 nan 0.000 0.440 50 D N 0.880 121.238 120.400 -0.070 0.000 2.117 50 D HA -0.206 4.441 4.640 0.011 0.000 0.198 50 D C 2.108 178.348 176.300 -0.101 0.000 0.982 50 D CA 0.808 54.771 54.000 -0.062 0.000 0.828 50 D CB -0.376 40.382 40.800 -0.069 0.000 0.967 50 D HN 0.211 nan 8.370 nan 0.000 0.464 51 L N 1.416 122.521 121.223 -0.197 0.000 2.046 51 L HA -0.008 4.339 4.340 0.011 0.000 0.208 51 L C 2.549 179.270 176.870 -0.249 0.000 1.077 51 L CA 2.045 56.676 54.840 -0.348 0.000 0.747 51 L CB -1.019 40.683 42.059 -0.595 0.000 0.896 51 L HN 0.117 nan 8.230 nan 0.000 0.432 52 A N -0.601 122.136 122.820 -0.138 0.000 1.883 52 A HA -0.237 4.089 4.320 0.011 0.000 0.217 52 A C 2.151 179.846 177.584 0.186 0.000 1.186 52 A CA 1.943 54.007 52.037 0.044 0.000 0.624 52 A CB -0.699 18.332 19.000 0.051 0.000 0.822 52 A HN 0.632 nan 8.150 nan 0.000 0.444 53 E N -0.206 120.081 120.200 0.145 0.000 2.150 53 E HA -0.096 4.260 4.350 0.011 0.000 0.193 53 E C 2.250 179.015 176.600 0.274 0.000 0.985 53 E CA 1.202 57.792 56.400 0.317 0.000 0.814 53 E CB -0.158 29.709 29.700 0.279 0.000 0.752 53 E HN 0.568 nan 8.360 nan 0.000 0.466 54 S N 0.154 115.925 115.700 0.118 0.000 2.371 54 S HA -0.154 4.323 4.470 0.011 0.000 0.224 54 S C 1.812 176.460 174.600 0.080 0.000 1.029 54 S CA 1.101 59.339 58.200 0.063 0.000 0.978 54 S CB -0.248 62.939 63.200 -0.021 0.000 0.833 54 S HN 0.366 nan 8.310 nan 0.000 0.466 55 H N 0.187 119.241 119.070 -0.025 0.000 2.353 55 H HA -0.062 4.506 4.556 0.021 0.000 0.300 55 H C 0.499 175.799 175.328 -0.046 0.000 1.090 55 H CA 1.640 57.649 56.048 -0.065 0.000 1.327 55 H CB -0.149 29.547 29.762 -0.109 0.000 1.383 55 H HN 0.376 nan 8.280 nan 0.000 0.508 56 Y N -0.117 120.324 120.300 0.235 0.000 2.683 56 Y HA 0.423 4.978 4.550 0.008 0.000 0.297 56 Y C 1.844 177.915 175.900 0.285 0.000 1.147 56 Y CA 0.104 58.400 58.100 0.326 0.000 1.274 56 Y CB -0.436 38.354 38.460 0.550 0.000 1.143 56 Y HN 0.371 nan 8.280 nan 0.000 0.527 57 A N 0.014 122.966 122.820 0.220 0.000 1.986 57 A HA -0.266 4.061 4.320 0.011 0.000 0.220 57 A C 2.058 179.583 177.584 -0.097 0.000 1.171 57 A CA 2.023 54.086 52.037 0.043 0.000 0.640 57 A CB -0.303 18.700 19.000 0.006 0.000 0.811 57 A HN 0.568 nan 8.150 nan 0.000 0.451 58 E N -1.080 119.046 120.200 -0.123 0.000 2.265 58 E HA -0.174 4.183 4.350 0.011 0.000 0.196 58 E C 1.150 177.496 176.600 -0.423 0.000 0.996 58 E CA 1.153 57.376 56.400 -0.295 0.000 0.832 58 E CB -0.186 29.282 29.700 -0.386 0.000 0.756 58 E HN 0.797 nan 8.360 nan 0.000 0.491 59 H N 0.090 119.138 119.070 -0.038 0.000 2.652 59 H HA 0.085 4.647 4.556 0.011 0.000 0.274 59 H C 1.685 176.697 175.328 -0.525 0.000 1.021 59 H CA 0.505 56.470 56.048 -0.138 0.000 1.187 59 H CB 0.263 30.067 29.762 0.069 0.000 1.505 59 H HN 0.195 nan 8.280 nan 0.000 0.530 60 K N 1.373 121.234 120.400 -0.898 0.000 2.228 60 K HA -0.211 4.116 4.320 0.011 0.000 0.205 60 K C 1.222 177.332 176.600 -0.817 0.000 1.045 60 K CA 1.724 56.955 56.287 -1.760 0.000 0.931 60 K CB 0.162 32.007 32.500 -1.093 0.000 0.727 60 K HN -0.004 nan 8.250 nan 0.000 0.458 61 E N 0.730 120.665 120.200 -0.442 0.000 2.442 61 E HA 0.103 4.459 4.350 0.011 0.000 0.195 61 E C -0.123 176.357 176.600 -0.200 0.000 1.030 61 E CA 0.169 56.420 56.400 -0.248 0.000 0.869 61 E CB 0.291 29.886 29.700 -0.175 0.000 0.857 61 E HN 0.263 nan 8.360 nan 0.000 0.505 62 R N 0.117 120.454 120.500 -0.273 0.000 2.539 62 R HA 0.140 4.487 4.340 0.011 0.000 0.275 62 R C -1.639 174.481 176.300 -0.299 0.000 1.077 62 R CA -1.329 54.561 56.100 -0.350 0.000 1.097 62 R CB 0.184 30.036 30.300 -0.746 0.000 1.018 62 R HN -0.074 nan 8.270 nan 0.000 0.483 63 P HA -0.159 nan 4.420 nan 0.000 0.219 63 P C 0.363 177.677 177.300 0.024 0.000 1.146 63 P CA 1.218 64.300 63.100 -0.031 0.000 0.808 63 P CB 0.104 31.834 31.700 0.050 0.000 0.779 64 F N -4.434 115.563 119.950 0.078 0.000 2.732 64 F HA 0.294 4.826 4.527 0.009 0.000 0.303 64 F C 1.670 177.516 175.800 0.076 0.000 1.110 64 F CA -0.636 57.392 58.000 0.046 0.000 1.355 64 F CB -1.182 37.815 39.000 -0.006 0.000 1.081 64 F HN -0.228 nan 8.300 nan 0.000 0.565 65 F N 2.520 122.302 119.950 -0.280 0.000 2.095 65 F HA 0.024 4.559 4.527 0.014 0.000 0.298 65 F C 2.352 178.162 175.800 0.017 0.000 1.104 65 F CA 1.668 59.585 58.000 -0.139 0.000 1.232 65 F CB -0.882 38.029 39.000 -0.149 0.000 0.987 65 F HN 0.103 nan 8.300 nan 0.000 0.475 66 G N -0.460 108.328 108.800 -0.020 0.000 2.491 66 G HA2 -0.268 3.699 3.960 0.011 0.000 0.218 66 G HA3 -0.268 3.699 3.960 0.011 0.000 0.218 66 G C 1.943 176.796 174.900 -0.077 0.000 1.180 66 G CA 0.815 45.859 45.100 -0.092 0.000 0.774 66 G HN 0.651 nan 8.290 nan 0.000 0.562 67 G N 0.265 109.074 108.800 0.015 0.000 2.422 67 G HA2 -0.109 3.858 3.960 0.011 0.000 0.218 67 G HA3 -0.109 3.858 3.960 0.011 0.000 0.218 67 G C 1.723 176.659 174.900 0.060 0.000 1.140 67 G CA 0.661 45.789 45.100 0.047 0.000 0.775 67 G HN 0.410 nan 8.290 nan 0.000 0.545 68 L N 0.374 121.617 121.223 0.033 0.000 2.027 68 L HA -0.065 4.281 4.340 0.011 0.000 0.206 68 L C 2.934 179.814 176.870 0.018 0.000 1.074 68 L CA 1.034 55.888 54.840 0.024 0.000 0.745 68 L CB -0.218 41.822 42.059 -0.032 0.000 0.898 68 L HN 0.141 nan 8.230 nan 0.000 0.433 69 V N -0.772 119.045 119.914 -0.161 0.000 2.343 69 V HA -0.263 3.863 4.120 0.011 0.000 0.247 69 V C 2.617 178.698 176.094 -0.021 0.000 1.051 69 V CA 1.924 64.146 62.300 -0.129 0.000 1.036 69 V CB -0.340 31.266 31.823 -0.361 0.000 0.654 69 V HN 0.418 nan 8.190 nan 0.000 0.451 70 S N -0.311 115.381 115.700 -0.013 0.000 2.359 70 S HA -0.216 4.260 4.470 0.011 0.000 0.224 70 S C 1.799 176.450 174.600 0.084 0.000 1.035 70 S CA 2.042 60.261 58.200 0.031 0.000 1.018 70 S CB -0.460 62.767 63.200 0.045 0.000 0.876 70 S HN 0.590 nan 8.310 nan 0.000 0.448 71 F N 1.680 121.630 119.950 0.001 0.000 2.146 71 F HA 0.027 4.571 4.527 0.028 0.000 0.298 71 F C 1.939 177.771 175.800 0.052 0.000 1.096 71 F CA 0.803 58.816 58.000 0.023 0.000 1.275 71 F CB -0.254 38.759 39.000 0.021 0.000 1.008 71 F HN 0.102 nan 8.300 nan 0.000 0.480 72 I N 0.641 121.257 120.570 0.076 0.000 2.567 72 I HA -0.191 3.986 4.170 0.011 0.000 0.257 72 I C 2.024 178.115 176.117 -0.043 0.000 1.184 72 I CA 1.991 63.320 61.300 0.049 0.000 1.451 72 I CB -1.324 36.847 38.000 0.286 0.000 1.089 72 I HN 0.365 nan 8.210 nan 0.000 0.441 73 T N -3.602 110.916 114.554 -0.060 0.000 3.069 73 T HA 0.059 4.415 4.350 0.011 0.000 0.252 73 T C 1.631 176.270 174.700 -0.102 0.000 1.053 73 T CA 0.508 62.566 62.100 -0.070 0.000 0.964 73 T CB -0.309 68.528 68.868 -0.051 0.000 1.005 73 T HN 0.333 nan 8.240 nan 0.000 0.532 74 S N 0.186 115.782 115.700 -0.173 0.000 2.527 74 S HA 0.500 4.976 4.470 0.011 0.000 0.222 74 S C 1.076 175.578 174.600 -0.164 0.000 0.985 74 S CA 0.087 58.189 58.200 -0.164 0.000 0.921 74 S CB -0.107 62.975 63.200 -0.196 0.000 0.772 74 S HN 0.885 nan 8.310 nan 0.000 0.529 75 G N 1.045 109.732 108.800 -0.189 0.000 2.550 75 G HA2 0.543 4.510 3.960 0.011 0.000 0.293 75 G HA3 0.543 4.510 3.960 0.011 0.000 0.293 75 G C -3.481 171.360 174.900 -0.097 0.000 1.402 75 G CA -1.257 43.764 45.100 -0.132 0.000 0.784 75 G HN 0.042 nan 8.290 nan 0.000 0.482 76 P HA 0.354 nan 4.420 nan 0.000 0.267 76 P C -0.616 176.674 177.300 -0.017 0.000 1.200 76 P CA 0.030 63.114 63.100 -0.027 0.000 0.772 76 P CB 1.602 33.292 31.700 -0.017 0.000 0.855 77 V N 3.175 123.103 119.914 0.024 0.000 2.789 77 V HA 0.231 4.357 4.120 0.011 0.000 0.311 77 V C 0.030 176.150 176.094 0.043 0.000 1.073 77 V CA -0.817 61.509 62.300 0.044 0.000 0.921 77 V CB 2.625 34.524 31.823 0.127 0.000 1.009 77 V HN 0.238 nan 8.190 nan 0.000 0.426 78 V N 4.107 124.026 119.914 0.008 0.000 2.311 78 V HA 0.636 4.762 4.120 0.011 0.000 0.275 78 V C 0.505 176.575 176.094 -0.041 0.000 1.022 78 V CA -0.454 61.852 62.300 0.011 0.000 0.830 78 V CB 1.289 33.121 31.823 0.016 0.000 1.012 78 V HN 0.977 nan 8.190 nan 0.000 0.452 79 A N 7.646 130.467 122.820 0.002 0.000 2.331 79 A HA 0.921 5.247 4.320 0.011 0.000 0.283 79 A C -0.234 177.466 177.584 0.193 0.000 1.142 79 A CA -0.271 51.751 52.037 -0.026 0.000 0.812 79 A CB 0.507 19.558 19.000 0.086 0.000 1.074 79 A HN 0.825 nan 8.150 nan 0.000 0.497 80 M N 1.535 121.145 119.600 0.015 0.000 2.575 80 M HA 0.574 5.061 4.480 0.011 0.000 0.284 80 M C -1.450 174.784 176.300 -0.110 0.000 1.253 80 M CA -0.779 54.514 55.300 -0.011 0.000 0.861 80 M CB 2.446 35.014 32.600 -0.052 0.000 1.733 80 M HN 0.225 nan 8.290 nan 0.000 0.462 81 V N 1.683 121.401 119.914 -0.327 0.000 2.524 81 V HA 0.550 4.676 4.120 0.011 0.000 0.297 81 V C -1.483 174.355 176.094 -0.427 0.000 1.035 81 V CA -0.440 61.692 62.300 -0.280 0.000 0.867 81 V CB 1.717 33.318 31.823 -0.370 0.000 1.004 81 V HN 0.640 nan 8.190 nan 0.000 0.426 82 F N 2.384 122.208 119.950 -0.210 0.000 2.480 82 F HA 0.622 5.151 4.527 0.003 0.000 0.329 82 F C 0.343 176.052 175.800 -0.151 0.000 1.091 82 F CA -0.408 57.489 58.000 -0.172 0.000 0.972 82 F CB 1.934 40.778 39.000 -0.259 0.000 1.150 82 F HN 0.489 nan 8.300 nan 0.000 0.467 83 E N 1.400 121.680 120.200 0.133 0.000 2.238 83 E HA 0.737 5.094 4.350 0.011 0.000 0.267 83 E C -0.682 176.098 176.600 0.299 0.000 0.887 83 E CA -0.717 55.750 56.400 0.111 0.000 0.769 83 E CB 2.073 31.811 29.700 0.064 0.000 1.187 83 E HN 0.855 nan 8.360 nan 0.000 0.416 84 G N 2.737 111.697 108.800 0.266 0.000 2.340 84 G HA2 0.023 3.990 3.960 0.011 0.000 0.300 84 G HA3 0.023 3.990 3.960 0.011 0.000 0.300 84 G C -1.476 173.653 174.900 0.380 0.000 1.488 84 G CA -1.001 44.414 45.100 0.526 0.000 0.878 84 G HN 0.511 nan 8.290 nan 0.000 0.618 85 K N 0.141 120.780 120.400 0.398 0.000 2.484 85 K HA 0.397 4.723 4.320 0.011 0.000 0.280 85 K C 1.390 178.181 176.600 0.318 0.000 1.013 85 K CA 1.101 57.539 56.287 0.253 0.000 1.029 85 K CB 0.041 32.693 32.500 0.254 0.000 0.902 85 K HN 2.155 nan 8.250 nan 0.000 0.481 86 G N 3.031 111.932 108.800 0.168 0.000 2.337 86 G HA2 -0.292 3.675 3.960 0.011 0.000 0.290 86 G HA3 -0.292 3.675 3.960 0.011 0.000 0.290 86 G C 0.631 175.596 174.900 0.109 0.000 1.003 86 G CA 0.504 45.684 45.100 0.134 0.000 0.825 86 G HN 0.594 nan 8.290 nan 0.000 0.509 87 V N -0.674 119.227 119.914 -0.022 0.000 2.469 87 V HA -0.200 3.926 4.120 0.011 0.000 0.251 87 V C 2.728 178.645 176.094 -0.296 0.000 1.064 87 V CA 2.749 64.760 62.300 -0.481 0.000 1.066 87 V CB -0.158 31.197 31.823 -0.780 0.000 0.667 87 V HN 0.408 nan 8.190 nan 0.000 0.461 88 V N 0.515 120.350 119.914 -0.133 0.000 2.237 88 V HA -0.230 3.897 4.120 0.011 0.000 0.245 88 V C 2.822 178.893 176.094 -0.039 0.000 1.046 88 V CA 2.381 64.632 62.300 -0.080 0.000 1.007 88 V CB -1.305 30.501 31.823 -0.029 0.000 0.638 88 V HN 0.648 nan 8.190 nan 0.000 0.445 89 A N -0.926 121.895 122.820 0.002 0.000 1.930 89 A HA -0.218 4.109 4.320 0.011 0.000 0.217 89 A C 2.550 180.164 177.584 0.050 0.000 1.175 89 A CA 2.169 54.222 52.037 0.028 0.000 0.627 89 A CB -0.774 18.250 19.000 0.041 0.000 0.815 89 A HN 0.487 nan 8.150 nan 0.000 0.443 90 S N -0.231 115.519 115.700 0.083 0.000 2.356 90 S HA -0.077 4.399 4.470 0.011 0.000 0.223 90 S C 2.216 176.911 174.600 0.158 0.000 1.032 90 S CA 1.680 59.979 58.200 0.166 0.000 1.005 90 S CB -0.524 62.901 63.200 0.376 0.000 0.867 90 S HN 0.853 nan 8.310 nan 0.000 0.449 91 A N 2.108 124.982 122.820 0.089 0.000 1.940 91 A HA -0.091 4.235 4.320 0.011 0.000 0.219 91 A C 2.240 179.890 177.584 0.111 0.000 1.176 91 A CA 1.290 53.420 52.037 0.156 0.000 0.631 91 A CB -0.574 18.365 19.000 -0.101 0.000 0.814 91 A HN 0.468 nan 8.150 nan 0.000 0.446 92 R N -1.109 119.414 120.500 0.039 0.000 2.092 92 R HA -0.042 4.305 4.340 0.011 0.000 0.231 92 R C 1.998 178.321 176.300 0.040 0.000 1.119 92 R CA 1.159 57.275 56.100 0.026 0.000 0.970 92 R CB -1.197 29.110 30.300 0.012 0.000 0.864 92 R HN 0.531 nan 8.270 nan 0.000 0.440 93 L N 0.705 121.957 121.223 0.048 0.000 2.093 93 L HA -0.027 4.319 4.340 0.011 0.000 0.208 93 L C 2.141 179.024 176.870 0.022 0.000 1.085 93 L CA 1.573 56.434 54.840 0.035 0.000 0.755 93 L CB -0.328 41.756 42.059 0.041 0.000 0.904 93 L HN 0.077 nan 8.230 nan 0.000 0.435 94 M N -1.561 118.060 119.600 0.035 0.000 2.374 94 M HA -0.151 4.335 4.480 0.011 0.000 0.264 94 M C 2.052 178.349 176.300 -0.006 0.000 1.067 94 M CA 1.462 56.750 55.300 -0.020 0.000 1.103 94 M CB -0.193 32.352 32.600 -0.092 0.000 1.402 94 M HN 0.250 nan 8.290 nan 0.000 0.444 95 I N -0.666 119.933 120.570 0.047 0.000 2.339 95 I HA 0.016 4.193 4.170 0.011 0.000 0.245 95 I C 1.498 177.630 176.117 0.027 0.000 1.096 95 I CA 0.981 62.314 61.300 0.055 0.000 1.408 95 I CB -0.190 37.847 38.000 0.062 0.000 1.092 95 I HN 0.487 nan 8.210 nan 0.000 0.423 96 G N 0.396 109.206 108.800 0.017 0.000 2.395 96 G HA2 -0.103 3.864 3.960 0.011 0.000 0.201 96 G HA3 -0.103 3.864 3.960 0.011 0.000 0.201 96 G C -0.566 174.342 174.900 0.013 0.000 1.206 96 G CA -0.222 44.882 45.100 0.006 0.000 1.210 96 G HN 0.422 nan 8.290 nan 0.000 0.557 97 V N -3.031 116.889 119.914 0.010 0.000 3.126 97 V HA 0.844 4.971 4.120 0.011 0.000 0.314 97 V C 1.522 177.625 176.094 0.015 0.000 1.138 97 V CA 0.824 63.133 62.300 0.015 0.000 1.034 97 V CB 0.861 32.690 31.823 0.010 0.000 1.075 97 V HN 1.384 nan 8.190 nan 0.000 0.442 98 T N 1.147 115.712 114.554 0.019 0.000 2.620 98 T HA -0.202 4.155 4.350 0.011 0.000 0.267 98 T C 0.976 175.663 174.700 -0.021 0.000 1.044 98 T CA 2.682 64.786 62.100 0.006 0.000 1.161 98 T CB -0.538 68.332 68.868 0.003 0.000 0.862 98 T HN 0.885 nan 8.240 nan 0.000 0.438 99 N N 2.343 121.028 118.700 -0.025 0.000 2.415 99 N HA 0.122 4.868 4.740 0.011 0.000 0.246 99 N C -1.624 173.872 175.510 -0.024 0.000 1.078 99 N CA -2.468 50.560 53.050 -0.037 0.000 0.942 99 N CB 1.407 39.872 38.487 -0.037 0.000 1.140 99 N HN 0.042 nan 8.380 nan 0.000 0.501 100 P HA -0.169 nan 4.420 nan 0.000 0.218 100 P C 1.278 178.565 177.300 -0.022 0.000 1.146 100 P CA 1.058 64.149 63.100 -0.014 0.000 0.813 100 P CB 0.435 32.133 31.700 -0.003 0.000 0.778 101 L N -0.922 120.285 121.223 -0.026 0.000 2.217 101 L HA -0.030 4.317 4.340 0.011 0.000 0.211 101 L C 2.455 179.310 176.870 -0.026 0.000 1.107 101 L CA 1.242 56.066 54.840 -0.027 0.000 0.783 101 L CB -0.730 41.313 42.059 -0.027 0.000 0.919 101 L HN -0.042 nan 8.230 nan 0.000 0.442 102 A N -1.443 121.363 122.820 -0.023 0.000 2.308 102 A HA 0.154 4.481 4.320 0.011 0.000 0.217 102 A C 1.031 178.603 177.584 -0.021 0.000 1.216 102 A CA -0.090 51.935 52.037 -0.020 0.000 0.864 102 A CB 0.020 19.010 19.000 -0.015 0.000 0.902 102 A HN 0.216 nan 8.150 nan 0.000 0.499 103 S N 1.081 116.767 115.700 -0.024 0.000 2.528 103 S HA 0.524 5.000 4.470 0.011 0.000 0.277 103 S C 0.563 175.139 174.600 -0.040 0.000 1.297 103 S CA -0.123 58.061 58.200 -0.026 0.000 1.052 103 S CB 1.083 64.269 63.200 -0.024 0.000 0.917 103 S HN 0.645 nan 8.310 nan 0.000 0.492 104 A N 4.943 127.740 122.820 -0.039 0.000 2.445 104 A HA 0.464 4.790 4.320 0.011 0.000 0.242 104 A C -2.447 175.095 177.584 -0.070 0.000 1.075 104 A CA -1.307 50.701 52.037 -0.048 0.000 0.777 104 A CB -0.502 18.474 19.000 -0.039 0.000 1.013 104 A HN 0.478 nan 8.150 nan 0.000 0.493 105 P HA 0.323 nan 4.420 nan 0.000 0.268 105 P C 1.037 178.276 177.300 -0.102 0.000 1.205 105 P CA 1.667 64.706 63.100 -0.102 0.000 0.771 105 P CB 0.862 32.511 31.700 -0.085 0.000 0.858 106 G N 1.453 110.173 108.800 -0.134 0.000 2.339 106 G HA2 -0.209 3.758 3.960 0.011 0.000 0.209 106 G HA3 -0.209 3.758 3.960 0.011 0.000 0.209 106 G C 0.357 175.185 174.900 -0.120 0.000 1.015 106 G CA 0.197 45.227 45.100 -0.117 0.000 0.635 106 G HN 0.794 nan 8.290 nan 0.000 0.499 107 S N 0.502 116.136 115.700 -0.110 0.000 2.632 107 S HA 0.709 5.186 4.470 0.011 0.000 0.271 107 S C 1.599 176.137 174.600 -0.103 0.000 1.260 107 S CA -0.109 58.040 58.200 -0.085 0.000 1.010 107 S CB 1.607 64.775 63.200 -0.053 0.000 0.965 107 S HN 0.397 nan 8.310 nan 0.000 0.534 108 I N 1.111 121.662 120.570 -0.031 0.000 2.127 108 I HA -0.198 3.979 4.170 0.011 0.000 0.241 108 I C 2.939 179.097 176.117 0.068 0.000 1.075 108 I CA 1.481 62.822 61.300 0.069 0.000 1.334 108 I CB -0.352 37.740 38.000 0.154 0.000 1.040 108 I HN 0.704 nan 8.210 nan 0.000 0.405 109 R N 0.560 121.091 120.500 0.052 0.000 2.115 109 R HA -0.082 4.265 4.340 0.011 0.000 0.230 109 R C 2.402 178.687 176.300 -0.025 0.000 1.111 109 R CA 1.225 57.353 56.100 0.046 0.000 0.976 109 R CB -0.620 29.702 30.300 0.037 0.000 0.870 109 R HN 0.473 nan 8.270 nan 0.000 0.445 110 G N 1.092 109.849 108.800 -0.072 0.000 2.422 110 G HA2 -0.238 3.728 3.960 0.011 0.000 0.218 110 G HA3 -0.238 3.728 3.960 0.011 0.000 0.218 110 G C 0.839 175.629 174.900 -0.184 0.000 1.146 110 G CA 0.935 45.971 45.100 -0.105 0.000 0.769 110 G HN 0.225 nan 8.290 nan 0.000 0.547 111 D N -0.288 119.903 120.400 -0.349 0.000 2.271 111 D HA 0.067 4.714 4.640 0.011 0.000 0.206 111 D C 1.395 177.290 176.300 -0.675 0.000 0.967 111 D CA 0.519 54.145 54.000 -0.623 0.000 0.867 111 D CB 0.008 40.178 40.800 -1.050 0.000 0.960 111 D HN 0.416 nan 8.370 nan 0.000 0.509 112 F N 0.017 119.963 119.950 -0.006 0.000 2.728 112 F HA 0.360 4.901 4.527 0.023 0.000 0.314 112 F C 1.354 177.154 175.800 0.000 0.000 1.094 112 F CA -0.523 57.477 58.000 -0.000 0.000 1.217 112 F CB 0.477 39.481 39.000 0.007 0.000 1.056 112 F HN -0.231 nan 8.300 nan 0.000 0.577 113 G N -0.276 108.598 108.800 0.123 0.000 2.473 113 G HA2 0.499 4.466 3.960 0.011 0.000 0.321 113 G HA3 0.499 4.466 3.960 0.011 0.000 0.321 113 G C -0.472 174.442 174.900 0.024 0.000 1.200 113 G CA -0.285 44.860 45.100 0.075 0.000 0.963 113 G HN -0.071 nan 8.290 nan 0.000 0.483 114 V N -0.217 119.702 119.914 0.008 0.000 3.432 114 V HA 0.308 4.434 4.120 0.011 0.000 0.290 114 V C -0.861 175.214 176.094 -0.031 0.000 1.591 114 V CA 0.162 62.456 62.300 -0.011 0.000 1.069 114 V CB 0.560 32.380 31.823 -0.006 0.000 0.892 114 V HN 0.643 nan 8.190 nan 0.000 0.436 115 D N -0.760 119.614 120.400 -0.042 0.000 2.896 115 D HA 0.213 4.860 4.640 0.011 0.000 0.241 115 D C 0.693 176.935 176.300 -0.096 0.000 1.188 115 D CA 0.220 54.175 54.000 -0.075 0.000 0.879 115 D CB 2.660 43.404 40.800 -0.092 0.000 1.553 115 D HN -0.102 nan 8.370 nan 0.000 0.515 116 V N 3.843 123.686 119.914 -0.118 0.000 2.469 116 V HA -0.058 4.069 4.120 0.011 0.000 0.251 116 V C 1.738 177.715 176.094 -0.195 0.000 1.064 116 V CA 2.684 64.895 62.300 -0.149 0.000 1.066 116 V CB -0.266 31.442 31.823 -0.192 0.000 0.667 116 V HN 0.686 nan 8.190 nan 0.000 0.461 117 G N -0.397 108.268 108.800 -0.225 0.000 2.920 117 G HA2 0.012 3.979 3.960 0.011 0.000 0.208 117 G HA3 0.012 3.979 3.960 0.011 0.000 0.208 117 G C 0.881 175.569 174.900 -0.355 0.000 1.159 117 G CA -0.167 44.760 45.100 -0.288 0.000 0.784 117 G HN 0.427 nan 8.290 nan 0.000 0.535 118 R N 0.938 121.298 120.500 -0.233 0.000 2.674 118 R HA 0.107 4.454 4.340 0.011 0.000 0.270 118 R C -0.279 176.000 176.300 -0.035 0.000 1.492 118 R CA -0.414 55.581 56.100 -0.176 0.000 1.624 118 R CB 0.065 30.264 30.300 -0.169 0.000 1.307 118 R HN 0.358 nan 8.270 nan 0.000 0.683 119 N N 1.571 120.273 118.700 0.002 0.000 2.378 119 N HA 0.013 4.760 4.740 0.011 0.000 0.243 119 N C 0.988 176.557 175.510 0.099 0.000 1.137 119 N CA -0.352 52.724 53.050 0.043 0.000 0.862 119 N CB -0.051 38.451 38.487 0.026 0.000 1.116 119 N HN 0.234 nan 8.380 nan 0.000 0.499 120 I N -1.769 118.873 120.570 0.120 0.000 4.237 120 I HA -0.367 3.809 4.170 0.011 0.000 0.089 120 I C 0.563 176.759 176.117 0.131 0.000 0.547 120 I CA 1.400 62.778 61.300 0.130 0.000 1.130 120 I CB -1.444 36.639 38.000 0.138 0.000 1.005 120 I HN 0.522 nan 8.210 nan 0.000 0.181 121 I N -0.835 119.816 120.570 0.136 0.000 3.006 121 I HA 0.523 4.700 4.170 0.011 0.000 0.306 121 I C -0.676 175.538 176.117 0.163 0.000 1.250 121 I CA -0.690 60.684 61.300 0.123 0.000 0.996 121 I CB 2.568 40.622 38.000 0.090 0.000 1.261 121 I HN 0.270 nan 8.210 nan 0.000 0.442 122 H N 3.768 122.866 119.070 0.048 0.000 2.524 122 H HA 0.813 5.373 4.556 0.007 0.000 0.353 122 H C -0.910 174.413 175.328 -0.009 0.000 1.136 122 H CA -0.241 55.867 56.048 0.100 0.000 1.193 122 H CB 2.092 31.977 29.762 0.205 0.000 1.558 122 H HN 0.746 nan 8.280 nan 0.000 0.515 123 G N 2.314 110.623 108.800 -0.818 0.000 2.701 123 G HA2 0.377 4.343 3.960 0.011 0.000 0.300 123 G HA3 0.377 4.343 3.960 0.011 0.000 0.300 123 G C -1.050 173.529 174.900 -0.536 0.000 1.410 123 G CA -0.823 43.948 45.100 -0.548 0.000 1.014 123 G HN 0.702 nan 8.290 nan 0.000 0.509 124 S N 0.716 116.302 115.700 -0.192 0.000 2.558 124 S HA 0.074 4.551 4.470 0.011 0.000 0.291 124 S C 1.093 175.691 174.600 -0.004 0.000 1.306 124 S CA 0.403 58.625 58.200 0.036 0.000 1.056 124 S CB 1.080 64.356 63.200 0.126 0.000 0.836 124 S HN 0.824 nan 8.310 nan 0.000 0.504 125 D N -0.038 120.394 120.400 0.053 0.000 2.360 125 D HA 0.053 4.699 4.640 0.011 0.000 0.210 125 D C 0.471 176.796 176.300 0.042 0.000 1.047 125 D CA 0.076 54.103 54.000 0.046 0.000 0.854 125 D CB 0.028 40.874 40.800 0.077 0.000 0.936 125 D HN 0.430 nan 8.370 nan 0.000 0.514 126 S N -1.794 113.933 115.700 0.046 0.000 2.588 126 S HA 0.338 4.814 4.470 0.011 0.000 0.269 126 S C 0.616 175.238 174.600 0.037 0.000 1.157 126 S CA -0.476 57.746 58.200 0.037 0.000 0.824 126 S CB 1.443 64.666 63.200 0.037 0.000 1.126 126 S HN -0.203 nan 8.310 nan 0.000 0.464 127 V N 1.473 121.404 119.914 0.028 0.000 2.407 127 V HA -0.118 4.009 4.120 0.011 0.000 0.248 127 V C 2.437 178.551 176.094 0.033 0.000 1.055 127 V CA 2.491 64.807 62.300 0.026 0.000 1.049 127 V CB -1.238 30.597 31.823 0.019 0.000 0.662 127 V HN 0.905 nan 8.190 nan 0.000 0.455 128 E N 0.283 120.502 120.200 0.031 0.000 2.051 128 E HA -0.146 4.210 4.350 0.011 0.000 0.192 128 E C 2.434 179.059 176.600 0.041 0.000 0.991 128 E CA 1.609 58.028 56.400 0.031 0.000 0.799 128 E CB -0.564 29.150 29.700 0.024 0.000 0.748 128 E HN 0.461 nan 8.360 nan 0.000 0.449 129 S N 0.307 116.038 115.700 0.051 0.000 2.368 129 S HA -0.142 4.335 4.470 0.011 0.000 0.225 129 S C 2.040 176.699 174.600 0.100 0.000 1.030 129 S CA 0.937 59.180 58.200 0.070 0.000 0.999 129 S CB -0.385 62.867 63.200 0.086 0.000 0.844 129 S HN 0.413 nan 8.310 nan 0.000 0.459 130 A N 2.840 125.720 122.820 0.100 0.000 1.883 130 A HA -0.179 4.148 4.320 0.011 0.000 0.217 130 A C 1.927 179.574 177.584 0.106 0.000 1.186 130 A CA 1.685 53.798 52.037 0.126 0.000 0.624 130 A CB -0.762 18.288 19.000 0.084 0.000 0.822 130 A HN 0.463 nan 8.150 nan 0.000 0.444 131 N N -0.516 118.225 118.700 0.069 0.000 2.166 131 N HA -0.172 4.575 4.740 0.011 0.000 0.186 131 N C 1.861 177.404 175.510 0.056 0.000 1.019 131 N CA 1.527 54.610 53.050 0.055 0.000 0.856 131 N CB -0.487 38.022 38.487 0.037 0.000 0.993 131 N HN 0.673 nan 8.380 nan 0.000 0.426 132 R N 1.346 121.878 120.500 0.053 0.000 2.066 132 R HA -0.044 4.303 4.340 0.011 0.000 0.232 132 R C 1.704 178.036 176.300 0.053 0.000 1.131 132 R CA 1.272 57.398 56.100 0.044 0.000 0.955 132 R CB 0.003 30.324 30.300 0.035 0.000 0.851 132 R HN 0.236 nan 8.270 nan 0.000 0.432 133 E N 0.297 120.538 120.200 0.070 0.000 2.077 133 E HA -0.170 4.186 4.350 0.011 0.000 0.193 133 E C 2.011 178.569 176.600 -0.070 0.000 0.989 133 E CA 1.165 57.579 56.400 0.025 0.000 0.800 133 E CB 0.012 29.755 29.700 0.071 0.000 0.746 133 E HN 0.307 nan 8.360 nan 0.000 0.452 134 I N 1.072 121.671 120.570 0.048 0.000 2.163 134 I HA -0.248 3.929 4.170 0.011 0.000 0.243 134 I C 2.433 178.652 176.117 0.170 0.000 1.085 134 I CA 1.291 62.682 61.300 0.153 0.000 1.347 134 I CB -1.387 36.695 38.000 0.136 0.000 1.044 134 I HN 0.050 nan 8.210 nan 0.000 0.408 135 A N 0.315 123.194 122.820 0.099 0.000 2.015 135 A HA -0.127 4.200 4.320 0.011 0.000 0.219 135 A C 2.437 180.052 177.584 0.052 0.000 1.163 135 A CA 0.958 53.042 52.037 0.077 0.000 0.646 135 A CB -0.591 18.435 19.000 0.044 0.000 0.806 135 A HN 0.395 nan 8.150 nan 0.000 0.448 136 L N -2.161 119.084 121.223 0.038 0.000 2.023 136 L HA -0.134 4.212 4.340 0.011 0.000 0.205 136 L C 2.325 179.115 176.870 -0.135 0.000 1.073 136 L CA 1.469 56.279 54.840 -0.050 0.000 0.745 136 L CB -0.245 41.793 42.059 -0.035 0.000 0.900 136 L HN 0.657 nan 8.230 nan 0.000 0.435 137 W N -1.274 119.851 121.300 -0.293 0.000 2.737 137 W HA 0.072 4.724 4.660 -0.014 0.000 0.262 137 W C 0.389 176.641 176.519 -0.444 0.000 1.282 137 W CA -0.317 56.788 57.345 -0.402 0.000 1.386 137 W CB -0.048 29.052 29.460 -0.600 0.000 1.099 137 W HN -0.124 nan 8.180 nan 0.000 0.621 138 F N 0.366 120.394 119.950 0.130 0.000 2.561 138 F HA 0.415 4.947 4.527 0.009 0.000 0.321 138 F C 0.437 176.260 175.800 0.038 0.000 1.065 138 F CA -1.512 56.542 58.000 0.090 0.000 0.934 138 F CB 1.255 40.312 39.000 0.096 0.000 1.215 138 F HN -0.556 nan 8.300 nan 0.000 0.471 139 K N 2.323 122.868 120.400 0.243 0.000 2.098 139 K HA 0.315 4.641 4.320 0.011 0.000 0.258 139 K C -2.006 174.672 176.600 0.129 0.000 0.973 139 K CA -1.539 54.826 56.287 0.130 0.000 0.898 139 K CB 1.193 33.743 32.500 0.083 0.000 1.057 139 K HN 0.190 nan 8.250 nan 0.000 0.447 140 P HA -0.210 nan 4.420 nan 0.000 0.216 140 P C 0.135 177.459 177.300 0.040 0.000 1.153 140 P CA 1.425 64.554 63.100 0.049 0.000 0.858 140 P CB 0.249 31.967 31.700 0.031 0.000 0.789 141 E N -0.427 119.800 120.200 0.045 0.000 2.338 141 E HA -0.151 4.205 4.350 0.011 0.000 0.197 141 E C 1.395 178.022 176.600 0.045 0.000 1.007 141 E CA 0.857 57.278 56.400 0.036 0.000 0.849 141 E CB -0.750 28.971 29.700 0.034 0.000 0.774 141 E HN 0.473 nan 8.360 nan 0.000 0.506 142 E N 0.009 120.258 120.200 0.081 0.000 2.479 142 E HA 0.113 4.469 4.350 0.011 0.000 0.193 142 E C -0.203 176.397 176.600 0.001 0.000 1.049 142 E CA -0.031 56.434 56.400 0.108 0.000 0.870 142 E CB 0.277 30.152 29.700 0.291 0.000 0.944 142 E HN 0.208 nan 8.360 nan 0.000 0.492 143 L N 1.559 122.757 121.223 -0.043 0.000 2.329 143 L HA 0.382 4.729 4.340 0.011 0.000 0.279 143 L C -0.003 176.818 176.870 -0.082 0.000 1.014 143 L CA -0.859 53.904 54.840 -0.128 0.000 0.814 143 L CB 1.544 43.524 42.059 -0.132 0.000 1.257 143 L HN -0.055 nan 8.230 nan 0.000 0.424 144 L N 1.772 122.936 121.223 -0.099 0.000 2.482 144 L HA 0.118 4.465 4.340 0.011 0.000 0.273 144 L C 0.922 177.764 176.870 -0.047 0.000 1.228 144 L CA 0.324 55.126 54.840 -0.063 0.000 0.827 144 L CB 0.556 42.575 42.059 -0.066 0.000 1.099 144 L HN 0.750 nan 8.230 nan 0.000 0.494 145 T N -1.224 113.312 114.554 -0.029 0.000 2.954 145 T HA 0.070 4.426 4.350 0.011 0.000 0.252 145 T C -0.326 174.366 174.700 -0.014 0.000 0.983 145 T CA -0.120 61.968 62.100 -0.020 0.000 0.941 145 T CB 0.325 69.185 68.868 -0.013 0.000 1.141 145 T HN 0.557 nan 8.240 nan 0.000 0.500 146 E N 1.468 121.661 120.200 -0.012 0.000 2.073 146 E HA 0.586 4.943 4.350 0.011 0.000 0.269 146 E C 0.158 176.757 176.600 -0.001 0.000 0.917 146 E CA -0.541 55.856 56.400 -0.005 0.000 0.757 146 E CB 1.322 31.021 29.700 -0.002 0.000 1.111 146 E HN -0.053 nan 8.360 nan 0.000 0.410 147 V N 2.354 122.271 119.914 0.006 0.000 2.735 147 V HA 0.174 4.301 4.120 0.011 0.000 0.234 147 V C -0.249 175.863 176.094 0.031 0.000 1.121 147 V CA 0.184 62.495 62.300 0.019 0.000 1.160 147 V CB -0.702 31.138 31.823 0.029 0.000 0.908 147 V HN 0.831 nan 8.190 nan 0.000 0.495 148 K N 0.158 120.577 120.400 0.031 0.000 5.381 148 K HA -0.086 4.241 4.320 0.011 0.000 0.853 148 K C -2.695 173.942 176.600 0.062 0.000 1.661 148 K CA -0.245 56.064 56.287 0.037 0.000 1.556 148 K CB -1.323 31.196 32.500 0.031 0.000 2.466 148 K HN 0.346 nan 8.250 nan 0.000 0.269 149 P HA -0.083 nan 4.420 nan 0.000 0.261 149 P C -0.448 176.929 177.300 0.130 0.000 1.183 149 P CA 0.114 63.288 63.100 0.122 0.000 0.761 149 P CB 0.392 32.142 31.700 0.083 0.000 0.785 150 N N 4.395 123.195 118.700 0.167 0.000 2.401 150 N HA 0.080 4.826 4.740 0.011 0.000 0.255 150 N C -1.120 174.442 175.510 0.087 0.000 1.110 150 N CA -1.658 51.447 53.050 0.092 0.000 0.949 150 N CB 0.689 39.205 38.487 0.049 0.000 1.110 150 N HN 0.288 nan 8.380 nan 0.000 0.490 151 P HA -0.128 nan 4.420 nan 0.000 0.225 151 P C 0.046 177.355 177.300 0.015 0.000 1.148 151 P CA 1.066 64.196 63.100 0.050 0.000 0.779 151 P CB 0.340 32.061 31.700 0.035 0.000 0.780 152 N N -0.560 118.131 118.700 -0.014 0.000 2.424 152 N HA 0.073 4.819 4.740 0.011 0.000 0.178 152 N C 1.760 177.205 175.510 -0.110 0.000 1.060 152 N CA 0.564 53.586 53.050 -0.048 0.000 0.901 152 N CB -0.110 38.349 38.487 -0.047 0.000 0.979 152 N HN 0.283 nan 8.380 nan 0.000 0.451 153 L N -1.079 120.042 121.223 -0.170 0.000 2.408 153 L HA 0.158 4.505 4.340 0.011 0.000 0.215 153 L C -0.346 176.175 176.870 -0.582 0.000 1.081 153 L CA 0.448 55.033 54.840 -0.424 0.000 0.840 153 L CB 0.166 41.866 42.059 -0.599 0.000 1.002 153 L HN -0.022 nan 8.230 nan 0.000 0.468 154 Y N -0.561 119.734 120.300 -0.007 0.000 2.477 154 Y HA 0.383 4.939 4.550 0.010 0.000 0.347 154 Y C 0.093 175.995 175.900 0.002 0.000 0.981 154 Y CA -1.440 56.661 58.100 0.001 0.000 1.033 154 Y CB 1.485 39.952 38.460 0.013 0.000 1.245 154 Y HN -0.123 nan 8.280 nan 0.000 0.455 155 E N 0.000 120.306 120.200 0.177 0.000 2.725 155 E HA 0.000 4.357 4.350 0.011 0.000 0.291 155 E CA 0.000 56.458 56.400 0.097 0.000 0.976 155 E CB 0.000 29.739 29.700 0.065 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440