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 2jb7_1_B DATA FIRST_RESID 5 DATA SEQUENCE SIKFELIDVP IPQGTNVIIG QAHFIKTVED LYEALVTSVP GVKFGIAFCE DATA SEQUENCE ASGKRLVRHE ANDEELRNLA IDLCKKIAAG HVFVIYIRNA WPINVLNAIK DATA SEQUENCE NVPEVVRIFA ATANPLKVIV AEVEPERRGV VGVVDGHSPL GVETEKDREE DATA SEQUENCE RKKFLREVVK YKL 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.533 174.600 -0.112 0.000 1.055 5 S CA 0.000 58.161 58.200 -0.066 0.000 1.107 5 S CB 0.000 63.171 63.200 -0.049 0.000 0.593 6 I N 2.926 123.401 120.570 -0.158 0.000 2.331 6 I HA 0.462 4.632 4.170 -0.001 0.000 0.292 6 I C -0.496 175.395 176.117 -0.377 0.000 0.998 6 I CA 0.007 61.121 61.300 -0.309 0.000 1.267 6 I CB 0.869 38.632 38.000 -0.395 0.000 1.386 6 I HN 0.343 nan 8.210 nan 0.000 0.476 7 K N 5.960 126.133 120.400 -0.378 0.000 2.206 7 K HA 0.561 4.880 4.320 -0.001 0.000 0.264 7 K C -1.109 175.245 176.600 -0.410 0.000 0.967 7 K CA -0.404 55.714 56.287 -0.281 0.000 0.844 7 K CB 1.673 34.093 32.500 -0.133 0.000 1.099 7 K HN 0.175 nan 8.250 nan 0.000 0.441 8 F N 1.708 121.644 119.950 -0.022 0.000 2.421 8 F HA 0.323 4.849 4.527 -0.002 0.000 0.337 8 F C 0.474 176.257 175.800 -0.029 0.000 1.105 8 F CA -0.503 57.481 58.000 -0.028 0.000 1.049 8 F CB 1.375 40.359 39.000 -0.027 0.000 1.139 8 F HN 0.377 nan 8.300 nan 0.000 0.479 9 E N 3.128 123.409 120.200 0.135 0.000 2.312 9 E HA 0.609 4.958 4.350 -0.001 0.000 0.267 9 E C -1.376 175.253 176.600 0.048 0.000 0.894 9 E CA -0.978 55.460 56.400 0.064 0.000 0.773 9 E CB 2.872 32.584 29.700 0.021 0.000 1.241 9 E HN 0.430 nan 8.360 nan 0.000 0.432 10 L N 2.791 124.028 121.223 0.023 0.000 2.325 10 L HA 0.469 4.809 4.340 -0.001 0.000 0.281 10 L C -0.736 176.133 176.870 -0.002 0.000 1.004 10 L CA -0.901 53.941 54.840 0.004 0.000 0.823 10 L CB 0.979 43.036 42.059 -0.003 0.000 1.236 10 L HN 0.337 nan 8.230 nan 0.000 0.415 11 I N 2.081 122.645 120.570 -0.010 0.000 2.339 11 I HA 0.215 4.384 4.170 -0.001 0.000 0.290 11 I C -0.105 176.012 176.117 -0.001 0.000 0.994 11 I CA -0.309 60.988 61.300 -0.005 0.000 1.191 11 I CB 1.530 39.523 38.000 -0.010 0.000 1.343 11 I HN 0.578 nan 8.210 nan 0.000 0.458 12 D N 5.608 126.014 120.400 0.009 0.000 2.304 12 D HA 0.310 4.949 4.640 -0.001 0.000 0.250 12 D C -0.688 175.634 176.300 0.037 0.000 1.107 12 D CA -0.070 53.941 54.000 0.018 0.000 0.885 12 D CB 1.347 42.159 40.800 0.020 0.000 1.192 12 D HN 0.201 nan 8.370 nan 0.000 0.436 13 V N 5.759 125.702 119.914 0.048 0.000 2.328 13 V HA 0.355 4.475 4.120 -0.001 0.000 0.278 13 V C -1.988 174.178 176.094 0.119 0.000 1.021 13 V CA -1.567 60.784 62.300 0.085 0.000 0.838 13 V CB 0.990 32.847 31.823 0.056 0.000 0.999 13 V HN 0.622 nan 8.190 nan 0.000 0.447 14 P HA 0.388 nan 4.420 nan 0.000 0.271 14 P C -0.595 176.848 177.300 0.239 0.000 1.216 14 P CA 0.070 63.254 63.100 0.140 0.000 0.771 14 P CB 0.597 32.347 31.700 0.084 0.000 0.864 15 I N 4.523 125.203 120.570 0.184 0.000 2.583 15 I HA 0.239 4.408 4.170 -0.001 0.000 0.276 15 I C -2.262 173.940 176.117 0.143 0.000 1.089 15 I CA -2.259 59.179 61.300 0.230 0.000 1.103 15 I CB 1.578 39.682 38.000 0.175 0.000 1.209 15 I HN 0.124 nan 8.210 nan 0.000 0.484 16 P HA 0.005 nan 4.420 nan 0.000 0.267 16 P C -0.335 177.008 177.300 0.072 0.000 1.200 16 P CA -0.255 62.883 63.100 0.063 0.000 0.772 16 P CB 0.470 32.185 31.700 0.025 0.000 0.855 17 Q N 1.566 121.398 119.800 0.054 0.000 2.315 17 Q HA 0.301 4.640 4.340 -0.001 0.000 0.289 17 Q C 1.306 177.330 176.000 0.040 0.000 1.044 17 Q CA 1.883 57.718 55.803 0.053 0.000 0.920 17 Q CB -0.488 28.276 28.738 0.043 0.000 1.214 17 Q HN 0.784 nan 8.270 nan 0.000 0.392 18 G N 2.189 111.011 108.800 0.037 0.000 2.194 18 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.236 18 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.236 18 G C 0.120 175.010 174.900 -0.018 0.000 0.987 18 G CA 0.299 45.393 45.100 -0.009 0.000 0.635 18 G HN 1.088 nan 8.290 nan 0.000 0.520 19 T N -1.347 113.237 114.554 0.051 0.000 2.945 19 T HA 0.719 5.069 4.350 -0.001 0.000 0.286 19 T C -0.352 174.414 174.700 0.109 0.000 1.025 19 T CA -0.297 61.862 62.100 0.098 0.000 1.039 19 T CB 2.362 71.362 68.868 0.220 0.000 1.068 19 T HN 0.244 nan 8.240 nan 0.000 0.497 20 N N -0.493 118.269 118.700 0.104 0.000 2.312 20 N HA 0.681 5.420 4.740 -0.001 0.000 0.296 20 N C -1.624 173.881 175.510 -0.008 0.000 1.193 20 N CA -0.759 52.343 53.050 0.086 0.000 0.773 20 N CB 2.329 40.890 38.487 0.124 0.000 1.435 20 N HN 0.641 nan 8.380 nan 0.000 0.484 21 V N 1.645 121.494 119.914 -0.108 0.000 2.769 21 V HA 0.645 4.764 4.120 -0.001 0.000 0.312 21 V C -1.306 174.714 176.094 -0.124 0.000 1.061 21 V CA -0.552 61.558 62.300 -0.317 0.000 0.931 21 V CB 1.289 32.754 31.823 -0.598 0.000 1.010 21 V HN 0.556 nan 8.190 nan 0.000 0.433 22 I N 6.652 127.170 120.570 -0.087 0.000 2.466 22 I HA 0.528 4.698 4.170 -0.001 0.000 0.289 22 I C -0.846 175.266 176.117 -0.008 0.000 1.026 22 I CA -0.385 60.922 61.300 0.011 0.000 1.078 22 I CB 1.970 40.033 38.000 0.105 0.000 1.249 22 I HN 0.421 nan 8.210 nan 0.000 0.429 23 I N 4.880 125.415 120.570 -0.058 0.000 2.465 23 I HA 0.775 4.945 4.170 -0.001 0.000 0.291 23 I C 0.269 176.211 176.117 -0.292 0.000 1.014 23 I CA -0.346 60.864 61.300 -0.149 0.000 1.093 23 I CB 2.055 40.041 38.000 -0.023 0.000 1.267 23 I HN 0.704 nan 8.210 nan 0.000 0.431 24 G N 4.024 112.273 108.800 -0.917 0.000 2.749 24 G HA2 0.523 4.482 3.960 -0.001 0.000 0.300 24 G HA3 0.523 4.482 3.960 -0.001 0.000 0.300 24 G C -2.049 172.471 174.900 -0.634 0.000 1.352 24 G CA -0.430 44.084 45.100 -0.977 0.000 0.789 24 G HN 0.495 nan 8.290 nan 0.000 0.509 25 Q N -0.795 118.874 119.800 -0.218 0.000 2.340 25 Q HA 0.718 5.057 4.340 -0.001 0.000 0.268 25 Q C -0.289 175.968 176.000 0.430 0.000 1.031 25 Q CA -0.494 55.437 55.803 0.214 0.000 0.804 25 Q CB 1.906 30.739 28.738 0.158 0.000 1.286 25 Q HN 0.970 nan 8.270 nan 0.000 0.448 26 A N 2.516 125.661 122.820 0.542 0.000 3.434 26 A HA 0.836 5.155 4.320 -0.001 0.000 0.247 26 A C -1.544 176.201 177.584 0.268 0.000 1.075 26 A CA -0.250 52.021 52.037 0.390 0.000 0.737 26 A CB 1.295 20.429 19.000 0.222 0.000 1.412 26 A HN 0.939 nan 8.150 nan 0.000 0.691 27 H N -2.249 116.744 119.070 -0.129 0.000 3.024 27 H HA 0.529 5.085 4.556 -0.001 0.000 0.324 27 H C -0.952 174.336 175.328 -0.066 0.000 1.347 27 H CA -0.334 55.396 56.048 -0.530 0.000 1.182 27 H CB 0.300 29.898 29.762 -0.273 0.000 1.889 27 H HN 2.000 nan 8.280 nan 0.000 0.528 28 F N 1.466 121.266 119.950 -0.249 0.000 2.149 28 F HA -0.222 4.305 4.527 -0.001 0.000 0.497 28 F C 0.255 175.973 175.800 -0.138 0.000 1.282 28 F CA 0.112 58.014 58.000 -0.164 0.000 1.585 28 F CB -0.590 38.160 39.000 -0.418 0.000 2.847 28 F HN 0.688 nan 8.300 nan 0.000 0.683 29 I N 4.232 124.480 120.570 -0.537 0.000 2.454 29 I HA -0.181 3.988 4.170 -0.001 0.000 0.254 29 I C 2.331 178.054 176.117 -0.656 0.000 1.156 29 I CA 2.253 63.302 61.300 -0.419 0.000 1.433 29 I CB -0.623 37.194 38.000 -0.306 0.000 1.082 29 I HN 0.588 nan 8.210 nan 0.000 0.432 30 K N -0.506 119.269 120.400 -1.041 0.000 2.442 30 K HA -0.133 4.187 4.320 -0.001 0.000 0.198 30 K C 1.803 178.125 176.600 -0.462 0.000 1.042 30 K CA 1.258 57.175 56.287 -0.617 0.000 0.958 30 K CB -0.072 32.149 32.500 -0.465 0.000 0.766 30 K HN 0.343 nan 8.250 nan 0.000 0.474 31 T N 0.321 114.503 114.554 -0.620 0.000 2.653 31 T HA -0.215 4.135 4.350 -0.001 0.000 0.268 31 T C 1.657 176.049 174.700 -0.514 0.000 1.035 31 T CA 1.690 63.377 62.100 -0.688 0.000 1.154 31 T CB -0.363 67.742 68.868 -1.271 0.000 0.862 31 T HN 0.143 nan 8.240 nan 0.000 0.441 32 V N 1.133 120.780 119.914 -0.445 0.000 2.343 32 V HA -0.170 3.950 4.120 -0.001 0.000 0.247 32 V C 2.421 178.454 176.094 -0.101 0.000 1.051 32 V CA 1.924 64.109 62.300 -0.192 0.000 1.036 32 V CB -0.396 31.388 31.823 -0.064 0.000 0.654 32 V HN 0.539 nan 8.190 nan 0.000 0.451 33 E N -0.603 119.514 120.200 -0.139 0.000 2.072 33 E HA -0.199 4.151 4.350 -0.001 0.000 0.191 33 E C 1.943 178.525 176.600 -0.030 0.000 0.985 33 E CA 1.483 57.838 56.400 -0.075 0.000 0.801 33 E CB -0.222 29.406 29.700 -0.120 0.000 0.750 33 E HN 0.631 nan 8.360 nan 0.000 0.452 34 D N 0.822 121.151 120.400 -0.118 0.000 2.144 34 D HA -0.100 4.539 4.640 -0.001 0.000 0.200 34 D C 2.081 178.301 176.300 -0.133 0.000 0.978 34 D CA 0.689 54.620 54.000 -0.115 0.000 0.833 34 D CB -0.108 40.600 40.800 -0.153 0.000 0.961 34 D HN 0.137 nan 8.370 nan 0.000 0.470 35 L N -0.386 120.730 121.223 -0.179 0.000 2.072 35 L HA -0.154 4.186 4.340 -0.001 0.000 0.205 35 L C 2.380 179.151 176.870 -0.166 0.000 1.079 35 L CA 0.719 55.432 54.840 -0.212 0.000 0.752 35 L CB -0.480 41.413 42.059 -0.277 0.000 0.906 35 L HN 0.041 nan 8.230 nan 0.000 0.436 36 Y N 1.437 121.647 120.300 -0.150 0.000 2.069 36 Y HA -0.368 4.181 4.550 -0.001 0.000 0.278 36 Y C 2.497 178.293 175.900 -0.173 0.000 1.175 36 Y CA 2.158 60.202 58.100 -0.093 0.000 1.134 36 Y CB -0.154 38.346 38.460 0.066 0.000 0.965 36 Y HN 0.193 nan 8.280 nan 0.000 0.498 37 E N -0.092 120.113 120.200 0.009 0.000 2.077 37 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 37 E C 2.399 178.882 176.600 -0.195 0.000 0.989 37 E CA 0.832 57.191 56.400 -0.068 0.000 0.800 37 E CB -0.383 29.334 29.700 0.028 0.000 0.746 37 E HN 0.611 nan 8.360 nan 0.000 0.452 38 A N 1.238 123.939 122.820 -0.198 0.000 1.908 38 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 38 A C 2.181 179.600 177.584 -0.275 0.000 1.181 38 A CA 1.222 53.138 52.037 -0.201 0.000 0.627 38 A CB -0.582 18.307 19.000 -0.185 0.000 0.818 38 A HN 0.119 nan 8.150 nan 0.000 0.445 39 L N -1.412 119.540 121.223 -0.452 0.000 2.023 39 L HA -0.071 4.268 4.340 -0.001 0.000 0.205 39 L C 2.472 179.030 176.870 -0.519 0.000 1.073 39 L CA 1.046 55.529 54.840 -0.596 0.000 0.745 39 L CB -0.563 40.826 42.059 -1.116 0.000 0.900 39 L HN 0.270 nan 8.230 nan 0.000 0.435 40 V N -0.025 119.529 119.914 -0.599 0.000 2.759 40 V HA -0.193 3.926 4.120 -0.001 0.000 0.256 40 V C 2.363 178.356 176.094 -0.168 0.000 1.080 40 V CA 2.194 64.302 62.300 -0.319 0.000 1.101 40 V CB -0.347 31.251 31.823 -0.376 0.000 0.698 40 V HN 0.728 nan 8.190 nan 0.000 0.477 41 T N -4.463 109.990 114.554 -0.170 0.000 3.107 41 T HA 0.102 4.451 4.350 -0.001 0.000 0.249 41 T C 1.636 176.288 174.700 -0.081 0.000 1.096 41 T CA 0.876 62.920 62.100 -0.094 0.000 1.012 41 T CB 0.396 69.219 68.868 -0.075 0.000 0.977 41 T HN 0.358 nan 8.240 nan 0.000 0.527 42 S N 0.376 116.014 115.700 -0.102 0.000 2.427 42 S HA 0.345 4.814 4.470 -0.001 0.000 0.224 42 S C 0.397 174.971 174.600 -0.043 0.000 1.047 42 S CA -0.076 58.080 58.200 -0.073 0.000 0.953 42 S CB 0.318 63.464 63.200 -0.090 0.000 0.824 42 S HN 0.401 nan 8.310 nan 0.000 0.502 43 V N 3.125 123.014 119.914 -0.042 0.000 2.612 43 V HA 0.363 4.482 4.120 -0.001 0.000 0.301 43 V C -2.890 173.201 176.094 -0.005 0.000 1.059 43 V CA -2.059 60.233 62.300 -0.013 0.000 0.886 43 V CB 1.788 33.608 31.823 -0.006 0.000 1.007 43 V HN 0.059 nan 8.190 nan 0.000 0.426 44 P HA 0.304 nan 4.420 nan 0.000 0.267 44 P C 0.968 178.278 177.300 0.016 0.000 1.205 44 P CA 1.256 64.362 63.100 0.010 0.000 0.765 44 P CB 0.713 32.419 31.700 0.010 0.000 0.828 45 G N 1.500 110.315 108.800 0.025 0.000 2.179 45 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.260 45 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.260 45 G C 0.248 175.167 174.900 0.032 0.000 0.977 45 G CA -0.040 45.074 45.100 0.023 0.000 0.641 45 G HN 0.681 nan 8.290 nan 0.000 0.533 46 V N 0.999 120.944 119.914 0.052 0.000 2.788 46 V HA 0.448 4.567 4.120 -0.001 0.000 0.307 46 V C 0.231 176.419 176.094 0.156 0.000 1.069 46 V CA 0.207 62.560 62.300 0.088 0.000 1.173 46 V CB 0.928 32.803 31.823 0.087 0.000 0.925 46 V HN 0.248 nan 8.190 nan 0.000 0.492 47 K N 7.136 127.616 120.400 0.133 0.000 2.270 47 K HA 0.587 4.906 4.320 -0.001 0.000 0.255 47 K C -0.854 175.864 176.600 0.196 0.000 0.936 47 K CA -0.149 56.186 56.287 0.080 0.000 0.809 47 K CB 1.904 34.406 32.500 0.003 0.000 1.131 47 K HN 0.677 nan 8.250 nan 0.000 0.427 48 F N -2.072 117.893 119.950 0.024 0.000 2.686 48 F HA 0.744 5.270 4.527 -0.001 0.000 0.311 48 F C -0.495 175.361 175.800 0.094 0.000 1.128 48 F CA -1.265 56.771 58.000 0.059 0.000 0.946 48 F CB 1.575 40.594 39.000 0.033 0.000 1.336 48 F HN 0.427 nan 8.300 nan 0.000 0.457 49 G N 1.861 110.850 108.800 0.314 0.000 2.617 49 G HA2 0.639 4.599 3.960 -0.001 0.000 0.306 49 G HA3 0.639 4.599 3.960 -0.001 0.000 0.306 49 G C -2.263 172.876 174.900 0.398 0.000 1.360 49 G CA -0.895 44.372 45.100 0.278 0.000 0.983 49 G HN 0.913 nan 8.290 nan 0.000 0.496 50 I N 1.454 122.259 120.570 0.392 0.000 2.499 50 I HA 0.768 4.938 4.170 -0.001 0.000 0.288 50 I C -0.758 175.562 176.117 0.338 0.000 1.048 50 I CA -0.853 60.661 61.300 0.356 0.000 1.062 50 I CB 1.654 39.841 38.000 0.312 0.000 1.238 50 I HN 0.667 nan 8.210 nan 0.000 0.426 51 A N 6.935 129.962 122.820 0.345 0.000 2.401 51 A HA 0.827 5.146 4.320 -0.001 0.000 0.310 51 A C -1.944 175.899 177.584 0.431 0.000 1.075 51 A CA -0.480 51.766 52.037 0.347 0.000 0.746 51 A CB 1.627 20.784 19.000 0.260 0.000 1.277 51 A HN 0.622 nan 8.150 nan 0.000 0.425 52 F N 1.529 121.606 119.950 0.212 0.000 2.561 52 F HA 0.502 5.029 4.527 -0.000 0.000 0.313 52 F C -0.762 175.149 175.800 0.185 0.000 1.126 52 F CA -1.077 57.053 58.000 0.217 0.000 0.918 52 F CB 1.524 40.623 39.000 0.165 0.000 1.199 52 F HN 0.543 nan 8.300 nan 0.000 0.444 53 C N 5.604 124.642 119.300 -0.437 0.000 2.311 53 C HA 0.213 4.672 4.460 -0.001 0.000 0.357 53 C C 0.540 175.106 174.990 -0.706 0.000 1.086 53 C CA -0.579 58.190 59.018 -0.416 0.000 1.486 53 C CB -1.545 26.078 27.740 -0.194 0.000 1.974 53 C HN 0.807 nan 8.230 nan 0.000 0.508 54 E N 1.826 121.728 120.200 -0.496 0.000 2.465 54 E HA 0.175 4.525 4.350 -0.001 0.000 0.260 54 E C 0.773 177.279 176.600 -0.157 0.000 0.980 54 E CA 0.078 56.350 56.400 -0.213 0.000 0.927 54 E CB 0.542 30.243 29.700 0.002 0.000 0.934 54 E HN 0.804 nan 8.360 nan 0.000 0.459 55 A N 3.768 126.493 122.820 -0.159 0.000 2.390 55 A HA 0.171 4.490 4.320 -0.001 0.000 0.232 55 A C 0.027 177.528 177.584 -0.137 0.000 1.233 55 A CA 0.425 52.312 52.037 -0.249 0.000 0.907 55 A CB 0.207 18.846 19.000 -0.601 0.000 0.967 55 A HN 0.567 nan 8.150 nan 0.000 0.512 56 S N -3.555 112.118 115.700 -0.045 0.000 2.705 56 S HA 0.731 5.200 4.470 -0.001 0.000 0.280 56 S C 0.727 175.342 174.600 0.026 0.000 1.174 56 S CA 0.173 58.372 58.200 -0.002 0.000 0.823 56 S CB 0.724 63.942 63.200 0.030 0.000 1.162 56 S HN 1.930 nan 8.310 nan 0.000 0.487 57 G N 1.805 110.623 108.800 0.030 0.000 2.596 57 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.304 57 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.304 57 G C 0.547 175.460 174.900 0.021 0.000 1.189 57 G CA 0.693 45.813 45.100 0.033 0.000 0.986 57 G HN 0.909 nan 8.290 nan 0.000 0.548 58 K N 1.079 121.494 120.400 0.025 0.000 2.283 58 K HA 0.076 4.396 4.320 -0.001 0.000 0.202 58 K C 1.153 177.760 176.600 0.011 0.000 1.048 58 K CA 0.801 57.099 56.287 0.019 0.000 0.948 58 K CB -0.075 32.438 32.500 0.023 0.000 0.742 58 K HN 0.522 nan 8.250 nan 0.000 0.458 59 R N 0.658 121.162 120.500 0.007 0.000 3.333 59 R HA -0.166 4.174 4.340 -0.001 0.000 0.256 59 R C -0.920 175.375 176.300 -0.008 0.000 1.010 59 R CA 0.188 56.279 56.100 -0.014 0.000 0.680 59 R CB -2.204 28.082 30.300 -0.023 0.000 1.102 59 R HN 0.173 nan 8.270 nan 0.000 0.440 60 L N 0.256 121.485 121.223 0.011 0.000 2.325 60 L HA 0.351 4.691 4.340 -0.001 0.000 0.279 60 L C 0.822 177.716 176.870 0.039 0.000 1.054 60 L CA -1.057 53.802 54.840 0.031 0.000 0.804 60 L CB 1.596 43.684 42.059 0.048 0.000 1.200 60 L HN -0.140 nan 8.230 nan 0.000 0.436 61 V N 4.343 124.293 119.914 0.060 0.000 2.425 61 V HA 0.072 4.192 4.120 -0.001 0.000 0.276 61 V C 0.430 176.653 176.094 0.214 0.000 1.017 61 V CA -0.258 62.105 62.300 0.105 0.000 1.062 61 V CB -0.231 31.650 31.823 0.097 0.000 0.997 61 V HN 0.591 nan 8.190 nan 0.000 0.476 62 R N 5.159 125.798 120.500 0.231 0.000 2.428 62 R HA 0.555 4.895 4.340 -0.001 0.000 0.294 62 R C -0.103 176.374 176.300 0.295 0.000 1.000 62 R CA -0.368 55.864 56.100 0.220 0.000 0.960 62 R CB 1.340 31.778 30.300 0.229 0.000 1.076 62 R HN 0.993 nan 8.270 nan 0.000 0.475 63 H N -0.849 118.290 119.070 0.114 0.000 3.046 63 H HA 0.545 5.101 4.556 -0.001 0.000 0.361 63 H C -1.112 174.269 175.328 0.089 0.000 1.235 63 H CA -0.810 55.310 56.048 0.121 0.000 1.146 63 H CB 2.264 32.090 29.762 0.107 0.000 1.859 63 H HN 0.362 nan 8.280 nan 0.000 0.548 64 E N 0.725 121.063 120.200 0.230 0.000 2.383 64 E HA 0.735 5.084 4.350 -0.001 0.000 0.275 64 E C -1.173 175.594 176.600 0.279 0.000 0.918 64 E CA -0.829 55.681 56.400 0.184 0.000 0.764 64 E CB 3.115 32.923 29.700 0.179 0.000 1.252 64 E HN 0.913 nan 8.360 nan 0.000 0.449 65 A N 1.631 124.541 122.820 0.151 0.000 2.586 65 A HA 0.465 4.785 4.320 -0.001 0.000 0.291 65 A C -0.874 176.553 177.584 -0.261 0.000 1.062 65 A CA -0.687 51.286 52.037 -0.108 0.000 0.666 65 A CB 0.940 19.924 19.000 -0.025 0.000 1.281 65 A HN 0.616 nan 8.150 nan 0.000 0.421 66 N N 0.611 118.953 118.700 -0.598 0.000 2.235 66 N HA 0.211 4.951 4.740 -0.001 0.000 0.231 66 N C -0.868 174.501 175.510 -0.234 0.000 1.177 66 N CA 0.242 53.082 53.050 -0.349 0.000 0.874 66 N CB 1.072 39.334 38.487 -0.375 0.000 1.097 66 N HN 0.570 nan 8.380 nan 0.000 0.518 67 D N 0.159 120.437 120.400 -0.203 0.000 2.861 67 D HA 0.102 4.742 4.640 -0.001 0.000 0.216 67 D C -0.085 176.167 176.300 -0.080 0.000 1.323 67 D CA -0.135 53.795 54.000 -0.117 0.000 0.917 67 D CB 1.833 42.569 40.800 -0.107 0.000 1.582 67 D HN -0.163 nan 8.370 nan 0.000 0.576 68 E N 2.100 122.265 120.200 -0.058 0.000 2.107 68 E HA -0.127 4.222 4.350 -0.001 0.000 0.191 68 E C 1.357 177.922 176.600 -0.059 0.000 0.982 68 E CA 0.546 56.918 56.400 -0.047 0.000 0.809 68 E CB 0.209 29.887 29.700 -0.037 0.000 0.756 68 E HN 0.708 nan 8.360 nan 0.000 0.459 69 E N 1.019 121.182 120.200 -0.063 0.000 2.049 69 E HA -0.198 4.151 4.350 -0.001 0.000 0.198 69 E C 2.184 178.716 176.600 -0.113 0.000 1.007 69 E CA 1.062 57.413 56.400 -0.081 0.000 0.809 69 E CB -0.071 29.586 29.700 -0.070 0.000 0.749 69 E HN 0.202 nan 8.360 nan 0.000 0.450 70 L N 0.143 121.316 121.223 -0.084 0.000 2.156 70 L HA -0.092 4.247 4.340 -0.001 0.000 0.208 70 L C 2.981 179.831 176.870 -0.035 0.000 1.095 70 L CA 0.806 55.603 54.840 -0.071 0.000 0.770 70 L CB -0.493 41.587 42.059 0.035 0.000 0.914 70 L HN 0.144 nan 8.230 nan 0.000 0.439 71 R N 0.665 121.153 120.500 -0.021 0.000 2.083 71 R HA -0.183 4.156 4.340 -0.001 0.000 0.237 71 R C 2.059 178.325 176.300 -0.056 0.000 1.137 71 R CA 1.887 57.989 56.100 0.003 0.000 0.951 71 R CB -0.128 30.171 30.300 -0.002 0.000 0.851 71 R HN 0.414 nan 8.270 nan 0.000 0.434 72 N N 0.638 119.280 118.700 -0.097 0.000 2.244 72 N HA -0.120 4.620 4.740 -0.001 0.000 0.183 72 N C 1.933 177.366 175.510 -0.128 0.000 1.016 72 N CA 0.921 53.903 53.050 -0.115 0.000 0.866 72 N CB -0.162 38.264 38.487 -0.102 0.000 0.980 72 N HN 0.257 nan 8.380 nan 0.000 0.430 73 L N 0.804 121.895 121.223 -0.219 0.000 2.046 73 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 73 L C 2.459 179.248 176.870 -0.135 0.000 1.077 73 L CA 1.259 55.865 54.840 -0.390 0.000 0.747 73 L CB -0.481 40.951 42.059 -1.045 0.000 0.896 73 L HN 0.110 nan 8.230 nan 0.000 0.432 74 A N 0.189 123.033 122.820 0.039 0.000 1.873 74 A HA -0.167 4.152 4.320 -0.001 0.000 0.215 74 A C 2.209 179.890 177.584 0.162 0.000 1.186 74 A CA 1.499 53.706 52.037 0.284 0.000 0.616 74 A CB -0.653 18.537 19.000 0.318 0.000 0.823 74 A HN 0.341 nan 8.150 nan 0.000 0.442 75 I N -0.381 120.220 120.570 0.051 0.000 2.179 75 I HA -0.249 3.920 4.170 -0.001 0.000 0.242 75 I C 2.287 178.414 176.117 0.016 0.000 1.088 75 I CA 1.913 63.214 61.300 0.002 0.000 1.357 75 I CB -0.407 37.513 38.000 -0.135 0.000 1.051 75 I HN 0.370 nan 8.210 nan 0.000 0.409 76 D N 0.779 121.180 120.400 0.001 0.000 2.144 76 D HA -0.210 4.430 4.640 -0.001 0.000 0.199 76 D C 2.002 178.328 176.300 0.043 0.000 0.984 76 D CA 1.046 55.049 54.000 0.006 0.000 0.834 76 D CB 0.057 40.847 40.800 -0.016 0.000 0.955 76 D HN 0.109 nan 8.370 nan 0.000 0.465 77 L N -0.149 121.130 121.223 0.094 0.000 2.093 77 L HA -0.051 4.288 4.340 -0.001 0.000 0.208 77 L C 2.156 179.075 176.870 0.081 0.000 1.085 77 L CA 1.323 56.231 54.840 0.113 0.000 0.755 77 L CB -0.616 41.565 42.059 0.204 0.000 0.904 77 L HN 0.224 nan 8.230 nan 0.000 0.435 78 C N -0.371 118.984 119.300 0.091 0.000 2.429 78 C HA -0.158 4.301 4.460 -0.001 0.000 0.277 78 C C 2.686 177.697 174.990 0.034 0.000 1.262 78 C CA 0.893 59.952 59.018 0.069 0.000 1.733 78 C CB -0.780 27.015 27.740 0.092 0.000 2.010 78 C HN 0.498 nan 8.230 nan 0.000 0.483 79 K N 0.593 121.010 120.400 0.028 0.000 2.097 79 K HA -0.140 4.180 4.320 -0.001 0.000 0.206 79 K C 2.093 178.697 176.600 0.007 0.000 1.049 79 K CA 1.290 57.584 56.287 0.011 0.000 0.933 79 K CB -0.082 32.421 32.500 0.005 0.000 0.717 79 K HN 0.540 nan 8.250 nan 0.000 0.442 80 K N 0.465 120.873 120.400 0.013 0.000 2.076 80 K HA 0.012 4.331 4.320 -0.001 0.000 0.204 80 K C 2.121 178.721 176.600 -0.001 0.000 1.051 80 K CA 0.918 57.210 56.287 0.008 0.000 0.949 80 K CB -0.009 32.500 32.500 0.016 0.000 0.726 80 K HN 0.072 nan 8.250 nan 0.000 0.443 81 I N 1.126 121.697 120.570 0.001 0.000 2.179 81 I HA -0.194 3.975 4.170 -0.001 0.000 0.242 81 I C 0.972 177.076 176.117 -0.022 0.000 1.088 81 I CA 0.815 62.104 61.300 -0.017 0.000 1.357 81 I CB -0.364 37.623 38.000 -0.022 0.000 1.051 81 I HN 0.191 nan 8.210 nan 0.000 0.409 82 A N 0.974 123.785 122.820 -0.014 0.000 2.791 82 A HA -0.071 4.249 4.320 -0.001 0.000 0.292 82 A C 0.382 177.948 177.584 -0.031 0.000 1.487 82 A CA 0.655 52.679 52.037 -0.021 0.000 0.760 82 A CB -2.024 16.964 19.000 -0.020 0.000 1.031 82 A HN 0.600 nan 8.150 nan 0.000 0.503 83 A N -0.070 122.732 122.820 -0.030 0.000 2.343 83 A HA 0.771 5.090 4.320 -0.001 0.000 0.316 83 A C 0.716 178.284 177.584 -0.027 0.000 1.104 83 A CA 0.251 52.271 52.037 -0.029 0.000 0.768 83 A CB 0.776 19.761 19.000 -0.026 0.000 1.213 83 A HN 2.120 nan 8.150 nan 0.000 0.456 84 G N 0.376 109.146 108.800 -0.051 0.000 2.305 84 G HA2 0.384 4.343 3.960 -0.001 0.000 0.243 84 G HA3 0.384 4.343 3.960 -0.001 0.000 0.243 84 G C 0.390 175.298 174.900 0.013 0.000 1.288 84 G CA 0.901 45.936 45.100 -0.108 0.000 0.901 84 G HN 1.244 nan 8.290 nan 0.000 0.516 85 H N -1.385 117.626 119.070 -0.099 0.000 3.415 85 H HA -0.209 4.347 4.556 -0.001 0.000 0.213 85 H C 0.524 175.988 175.328 0.226 0.000 1.091 85 H CA 0.141 56.213 56.048 0.040 0.000 1.182 85 H CB -1.330 28.577 29.762 0.241 0.000 1.160 85 H HN 0.406 nan 8.280 nan 0.000 0.319 86 V N 1.892 121.941 119.914 0.226 0.000 2.686 86 V HA 0.219 4.338 4.120 -0.001 0.000 0.295 86 V C 0.408 176.709 176.094 0.345 0.000 1.055 86 V CA 0.530 62.975 62.300 0.241 0.000 1.050 86 V CB 0.449 32.344 31.823 0.120 0.000 0.984 86 V HN 0.304 nan 8.190 nan 0.000 0.482 87 F N 3.359 123.509 119.950 0.334 0.000 2.546 87 F HA 0.918 5.444 4.527 -0.001 0.000 0.320 87 F C -0.818 175.115 175.800 0.222 0.000 1.076 87 F CA -1.083 57.114 58.000 0.329 0.000 0.928 87 F CB 1.697 40.905 39.000 0.347 0.000 1.189 87 F HN 0.175 nan 8.300 nan 0.000 0.465 88 V N 4.091 124.247 119.914 0.403 0.000 2.709 88 V HA 0.519 4.639 4.120 -0.001 0.000 0.308 88 V C -0.475 175.822 176.094 0.337 0.000 1.062 88 V CA -0.779 61.678 62.300 0.262 0.000 0.901 88 V CB 1.957 33.904 31.823 0.207 0.000 1.003 88 V HN 0.786 nan 8.190 nan 0.000 0.425 89 I N 4.216 124.929 120.570 0.238 0.000 2.466 89 I HA 0.483 4.653 4.170 -0.001 0.000 0.289 89 I C -1.449 174.740 176.117 0.120 0.000 1.026 89 I CA -0.531 60.913 61.300 0.240 0.000 1.078 89 I CB 2.010 40.140 38.000 0.216 0.000 1.249 89 I HN 0.507 nan 8.210 nan 0.000 0.429 90 Y N 6.557 126.958 120.300 0.168 0.000 2.352 90 Y HA 0.659 5.208 4.550 -0.001 0.000 0.339 90 Y C 0.091 176.076 175.900 0.142 0.000 0.992 90 Y CA -0.802 57.376 58.100 0.129 0.000 1.100 90 Y CB 1.873 40.392 38.460 0.099 0.000 1.192 90 Y HN 0.358 nan 8.280 nan 0.000 0.458 91 I N 0.505 121.218 120.570 0.239 0.000 2.608 91 I HA 0.773 4.943 4.170 -0.001 0.000 0.295 91 I C -1.076 175.094 176.117 0.090 0.000 1.049 91 I CA -1.142 60.259 61.300 0.167 0.000 1.063 91 I CB 2.494 40.555 38.000 0.101 0.000 1.248 91 I HN 0.478 nan 8.210 nan 0.000 0.424 92 R N 2.929 123.460 120.500 0.053 0.000 2.803 92 R HA 0.515 4.855 4.340 -0.001 0.000 0.276 92 R C -0.319 175.941 176.300 -0.067 0.000 0.978 92 R CA -0.862 55.221 56.100 -0.029 0.000 0.939 92 R CB 1.646 31.939 30.300 -0.011 0.000 1.179 92 R HN 0.966 nan 8.270 nan 0.000 0.472 93 N N -0.982 117.627 118.700 -0.152 0.000 2.800 93 N HA -0.251 4.489 4.740 -0.001 0.000 0.250 93 N C -1.250 174.162 175.510 -0.165 0.000 1.078 93 N CA 0.754 53.715 53.050 -0.149 0.000 0.804 93 N CB -0.491 37.959 38.487 -0.063 0.000 1.135 93 N HN 0.639 nan 8.380 nan 0.000 0.565 94 A N -0.638 122.037 122.820 -0.241 0.000 2.604 94 A HA 0.667 4.986 4.320 -0.001 0.000 0.295 94 A C -1.630 175.796 177.584 -0.264 0.000 1.067 94 A CA -0.755 51.170 52.037 -0.186 0.000 0.683 94 A CB 0.884 19.858 19.000 -0.045 0.000 1.281 94 A HN 0.250 nan 8.150 nan 0.000 0.407 95 W N 1.203 122.536 121.300 0.054 0.000 2.516 95 W HA 0.530 5.190 4.660 -0.001 0.000 0.343 95 W C -1.870 174.666 176.519 0.028 0.000 1.094 95 W CA -1.830 55.548 57.345 0.056 0.000 1.250 95 W CB 0.942 30.446 29.460 0.074 0.000 1.308 95 W HN 0.520 nan 8.180 nan 0.000 0.588 96 P HA -0.277 nan 4.420 nan 0.000 0.217 96 P C 1.447 178.818 177.300 0.118 0.000 1.151 96 P CA 2.029 65.227 63.100 0.164 0.000 0.849 96 P CB -0.120 31.666 31.700 0.143 0.000 0.787 97 I N -3.668 116.973 120.570 0.120 0.000 2.530 97 I HA -0.190 3.980 4.170 -0.001 0.000 0.257 97 I C 1.361 177.488 176.117 0.018 0.000 1.179 97 I CA 1.692 63.006 61.300 0.023 0.000 1.440 97 I CB -0.899 37.054 38.000 -0.079 0.000 1.087 97 I HN -0.136 nan 8.210 nan 0.000 0.440 98 N N 1.437 120.185 118.700 0.081 0.000 2.396 98 N HA -0.060 4.680 4.740 -0.001 0.000 0.180 98 N C 1.729 177.245 175.510 0.011 0.000 1.028 98 N CA 1.841 54.922 53.050 0.051 0.000 0.893 98 N CB 0.212 38.757 38.487 0.095 0.000 0.967 98 N HN 0.643 nan 8.380 nan 0.000 0.440 99 V N -3.497 116.424 119.914 0.010 0.000 3.548 99 V HA 0.273 4.392 4.120 -0.001 0.000 0.279 99 V C 1.803 177.883 176.094 -0.022 0.000 1.446 99 V CA 0.013 62.297 62.300 -0.025 0.000 1.023 99 V CB -0.334 31.461 31.823 -0.047 0.000 0.820 99 V HN -0.058 nan 8.190 nan 0.000 0.438 100 L N 0.965 122.188 121.223 -0.000 0.000 2.083 100 L HA -0.049 4.290 4.340 -0.001 0.000 0.209 100 L C 2.561 179.427 176.870 -0.008 0.000 1.083 100 L CA 1.961 56.806 54.840 0.007 0.000 0.752 100 L CB -0.526 41.543 42.059 0.018 0.000 0.899 100 L HN 0.370 nan 8.230 nan 0.000 0.433 101 N N -0.029 118.660 118.700 -0.018 0.000 2.188 101 N HA -0.106 4.633 4.740 -0.001 0.000 0.184 101 N C 1.842 177.333 175.510 -0.031 0.000 1.018 101 N CA 1.326 54.363 53.050 -0.023 0.000 0.858 101 N CB -0.292 38.180 38.487 -0.026 0.000 0.989 101 N HN 0.286 nan 8.380 nan 0.000 0.426 102 A N 1.158 123.953 122.820 -0.042 0.000 1.883 102 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 102 A C 2.282 179.826 177.584 -0.068 0.000 1.186 102 A CA 1.071 53.074 52.037 -0.058 0.000 0.624 102 A CB -0.748 18.207 19.000 -0.075 0.000 0.822 102 A HN 0.236 nan 8.150 nan 0.000 0.444 103 I N -0.589 119.943 120.570 -0.063 0.000 2.226 103 I HA -0.283 3.887 4.170 -0.001 0.000 0.245 103 I C 2.422 178.513 176.117 -0.043 0.000 1.100 103 I CA 1.683 62.940 61.300 -0.071 0.000 1.374 103 I CB -0.321 37.663 38.000 -0.028 0.000 1.057 103 I HN 0.292 nan 8.210 nan 0.000 0.413 104 K N 0.614 121.005 120.400 -0.014 0.000 2.152 104 K HA -0.157 4.163 4.320 -0.001 0.000 0.206 104 K C 1.410 177.999 176.600 -0.017 0.000 1.048 104 K CA 1.276 57.561 56.287 -0.005 0.000 0.933 104 K CB -0.204 32.293 32.500 -0.005 0.000 0.721 104 K HN 0.341 nan 8.250 nan 0.000 0.447 105 N N 0.518 119.200 118.700 -0.030 0.000 2.336 105 N HA 0.009 4.748 4.740 -0.001 0.000 0.189 105 N C -0.443 175.042 175.510 -0.041 0.000 1.113 105 N CA 0.159 53.191 53.050 -0.030 0.000 0.858 105 N CB 0.500 38.969 38.487 -0.030 0.000 0.970 105 N HN -0.105 nan 8.380 nan 0.000 0.471 106 V N 3.176 123.052 119.914 -0.063 0.000 2.485 106 V HA 0.023 4.143 4.120 -0.001 0.000 0.287 106 V C -1.200 174.863 176.094 -0.052 0.000 1.022 106 V CA -0.674 61.576 62.300 -0.084 0.000 1.067 106 V CB 1.198 32.930 31.823 -0.152 0.000 0.967 106 V HN 0.016 nan 8.190 nan 0.000 0.479 107 P HA -0.080 nan 4.420 nan 0.000 0.222 107 P C 1.152 178.486 177.300 0.058 0.000 1.147 107 P CA 0.751 63.857 63.100 0.010 0.000 0.790 107 P CB 0.369 32.075 31.700 0.011 0.000 0.780 108 E N -1.075 119.117 120.200 -0.014 0.000 2.208 108 E HA -0.023 4.327 4.350 -0.001 0.000 0.193 108 E C 0.431 177.091 176.600 0.100 0.000 0.988 108 E CA 0.313 56.693 56.400 -0.033 0.000 0.828 108 E CB -0.419 29.120 29.700 -0.269 0.000 0.763 108 E HN 0.024 nan 8.360 nan 0.000 0.478 109 V N 1.854 121.779 119.914 0.019 0.000 2.521 109 V HA -0.029 4.090 4.120 -0.001 0.000 0.286 109 V C 1.287 177.450 176.094 0.114 0.000 1.034 109 V CA 0.174 62.522 62.300 0.080 0.000 1.045 109 V CB 1.313 33.141 31.823 0.008 0.000 0.974 109 V HN 0.156 nan 8.190 nan 0.000 0.480 110 V N 2.752 122.752 119.914 0.143 0.000 3.212 110 V HA 0.411 4.531 4.120 -0.001 0.000 0.244 110 V C 0.584 176.679 176.094 0.001 0.000 1.151 110 V CA 0.363 62.701 62.300 0.063 0.000 1.119 110 V CB -0.206 31.647 31.823 0.050 0.000 0.838 110 V HN 0.913 nan 8.190 nan 0.000 0.470 111 R N 0.023 120.501 120.500 -0.036 0.000 2.692 111 R HA 0.655 4.994 4.340 -0.001 0.000 0.269 111 R C -2.003 174.116 176.300 -0.303 0.000 1.030 111 R CA -0.913 55.072 56.100 -0.192 0.000 0.882 111 R CB 1.674 31.778 30.300 -0.326 0.000 1.250 111 R HN 0.213 nan 8.270 nan 0.000 0.465 112 I N 2.126 122.513 120.570 -0.304 0.000 2.436 112 I HA 0.328 4.497 4.170 -0.001 0.000 0.289 112 I C -0.015 175.907 176.117 -0.324 0.000 1.010 112 I CA -0.774 60.363 61.300 -0.272 0.000 1.098 112 I CB 1.612 39.583 38.000 -0.048 0.000 1.266 112 I HN 0.564 nan 8.210 nan 0.000 0.434 113 F N 3.970 123.873 119.950 -0.078 0.000 2.446 113 F HA 0.418 4.945 4.527 0.000 0.000 0.292 113 F C 1.154 176.928 175.800 -0.044 0.000 1.096 113 F CA 0.067 58.033 58.000 -0.057 0.000 1.438 113 F CB 0.184 39.139 39.000 -0.076 0.000 1.107 113 F HN 0.494 nan 8.300 nan 0.000 0.546 114 A N -0.473 122.420 122.820 0.121 0.000 2.589 114 A HA 0.824 5.143 4.320 -0.001 0.000 0.296 114 A C -1.568 176.039 177.584 0.039 0.000 1.062 114 A CA -0.225 51.853 52.037 0.069 0.000 0.686 114 A CB 0.711 19.746 19.000 0.058 0.000 1.282 114 A HN 0.197 nan 8.150 nan 0.000 0.404 115 A N 0.890 123.734 122.820 0.040 0.000 2.446 115 A HA 0.893 5.213 4.320 -0.001 0.000 0.282 115 A C -0.483 177.135 177.584 0.057 0.000 1.102 115 A CA 0.172 52.236 52.037 0.046 0.000 0.737 115 A CB 1.277 20.311 19.000 0.056 0.000 1.212 115 A HN 2.026 nan 8.150 nan 0.000 0.434 116 T N 0.263 114.852 114.554 0.057 0.000 2.770 116 T HA 0.562 4.911 4.350 -0.001 0.000 0.323 116 T C -0.164 174.588 174.700 0.087 0.000 1.683 116 T CA 0.587 62.732 62.100 0.076 0.000 1.024 116 T CB 1.280 70.182 68.868 0.056 0.000 1.557 116 T HN 1.679 nan 8.240 nan 0.000 0.494 117 A N 2.136 125.027 122.820 0.118 0.000 2.508 117 A HA 0.425 4.745 4.320 -0.001 0.000 0.257 117 A C 0.561 178.208 177.584 0.106 0.000 1.226 117 A CA -0.217 51.894 52.037 0.124 0.000 0.947 117 A CB -0.055 19.052 19.000 0.178 0.000 1.079 117 A HN 0.639 nan 8.150 nan 0.000 0.531 118 N N 1.456 120.211 118.700 0.092 0.000 2.424 118 N HA 0.299 5.038 4.740 -0.001 0.000 0.257 118 N C -2.837 172.726 175.510 0.088 0.000 1.250 118 N CA -1.462 51.643 53.050 0.093 0.000 0.946 118 N CB -0.199 38.343 38.487 0.092 0.000 1.175 118 N HN 0.002 nan 8.380 nan 0.000 0.477 119 P HA -0.006 nan 4.420 nan 0.000 0.263 119 P C -0.604 176.724 177.300 0.047 0.000 1.175 119 P CA 0.286 63.439 63.100 0.090 0.000 0.761 119 P CB 0.350 32.137 31.700 0.145 0.000 0.794 120 L N 3.692 124.933 121.223 0.029 0.000 2.493 120 L HA 0.500 4.839 4.340 -0.001 0.000 0.265 120 L C -1.228 175.639 176.870 -0.005 0.000 0.954 120 L CA -0.474 54.370 54.840 0.007 0.000 0.844 120 L CB 1.820 43.888 42.059 0.014 0.000 1.302 120 L HN 0.089 nan 8.230 nan 0.000 0.405 121 K N 3.821 124.206 120.400 -0.025 0.000 2.259 121 K HA 0.741 5.060 4.320 -0.001 0.000 0.249 121 K C -1.346 175.227 176.600 -0.045 0.000 0.942 121 K CA -0.721 55.547 56.287 -0.030 0.000 0.816 121 K CB 2.596 35.072 32.500 -0.040 0.000 1.155 121 K HN 0.397 nan 8.250 nan 0.000 0.428 122 V N 3.381 123.264 119.914 -0.052 0.000 2.459 122 V HA 0.448 4.568 4.120 -0.001 0.000 0.295 122 V C 0.161 176.209 176.094 -0.076 0.000 1.029 122 V CA -0.886 61.360 62.300 -0.090 0.000 0.874 122 V CB 1.467 33.226 31.823 -0.107 0.000 0.985 122 V HN 0.570 nan 8.190 nan 0.000 0.438 123 I N 4.995 125.511 120.570 -0.090 0.000 2.315 123 I HA 0.425 4.595 4.170 -0.001 0.000 0.291 123 I C -0.495 175.605 176.117 -0.029 0.000 1.006 123 I CA -0.439 60.837 61.300 -0.039 0.000 1.265 123 I CB 1.521 39.496 38.000 -0.043 0.000 1.387 123 I HN 0.272 nan 8.210 nan 0.000 0.475 124 V N 5.738 125.664 119.914 0.020 0.000 2.495 124 V HA 0.620 4.739 4.120 -0.001 0.000 0.298 124 V C 0.254 176.379 176.094 0.053 0.000 1.031 124 V CA -0.663 61.638 62.300 0.001 0.000 0.871 124 V CB 1.758 33.560 31.823 -0.034 0.000 0.988 124 V HN 0.818 nan 8.190 nan 0.000 0.432 125 A N 3.535 126.360 122.820 0.009 0.000 2.290 125 A HA 0.684 5.004 4.320 -0.001 0.000 0.310 125 A C -0.181 177.317 177.584 -0.143 0.000 1.202 125 A CA -0.425 51.528 52.037 -0.141 0.000 0.837 125 A CB 0.560 19.464 19.000 -0.161 0.000 1.139 125 A HN 0.888 nan 8.150 nan 0.000 0.509 126 E N 2.088 122.176 120.200 -0.188 0.000 2.129 126 E HA 0.410 4.759 4.350 -0.001 0.000 0.268 126 E C 0.380 176.885 176.600 -0.159 0.000 0.900 126 E CA -0.553 55.767 56.400 -0.134 0.000 0.755 126 E CB 1.248 30.888 29.700 -0.100 0.000 1.117 126 E HN 0.569 nan 8.360 nan 0.000 0.410 127 V N 1.288 121.130 119.914 -0.120 0.000 3.431 127 V HA 0.281 4.400 4.120 -0.001 0.000 0.253 127 V C 0.175 176.221 176.094 -0.081 0.000 1.184 127 V CA 0.852 63.084 62.300 -0.113 0.000 1.104 127 V CB -0.617 31.154 31.823 -0.088 0.000 0.799 127 V HN 0.714 nan 8.190 nan 0.000 0.462 128 E N -0.630 119.530 120.200 -0.067 0.000 2.422 128 E HA 0.462 4.811 4.350 -0.001 0.000 0.280 128 E C -3.334 173.238 176.600 -0.047 0.000 1.091 128 E CA -2.198 54.171 56.400 -0.052 0.000 0.849 128 E CB 0.801 30.477 29.700 -0.041 0.000 1.353 128 E HN -0.005 nan 8.360 nan 0.000 0.449 129 P HA -0.025 nan 4.420 nan 0.000 0.262 129 P C -0.659 176.621 177.300 -0.033 0.000 1.182 129 P CA 0.869 63.949 63.100 -0.034 0.000 0.761 129 P CB 0.154 31.838 31.700 -0.027 0.000 0.795 130 E N -0.074 120.105 120.200 -0.034 0.000 3.628 130 E HA -0.240 4.109 4.350 -0.001 0.000 0.309 130 E C -0.229 176.348 176.600 -0.039 0.000 0.839 130 E CA 0.631 57.011 56.400 -0.034 0.000 1.123 130 E CB -0.905 28.778 29.700 -0.029 0.000 1.568 130 E HN 0.552 nan 8.360 nan 0.000 0.440 131 R N 0.811 121.286 120.500 -0.042 0.000 2.358 131 R HA 0.495 4.834 4.340 -0.001 0.000 0.309 131 R C -0.279 175.992 176.300 -0.050 0.000 1.026 131 R CA -0.355 55.719 56.100 -0.044 0.000 0.909 131 R CB 1.336 31.612 30.300 -0.040 0.000 1.153 131 R HN -0.013 nan 8.270 nan 0.000 0.515 132 R N 0.316 120.789 120.500 -0.045 0.000 2.795 132 R HA 0.688 5.027 4.340 -0.001 0.000 0.275 132 R C -0.392 175.888 176.300 -0.033 0.000 0.981 132 R CA -0.892 55.180 56.100 -0.047 0.000 0.917 132 R CB 2.561 32.833 30.300 -0.046 0.000 1.202 132 R HN 0.623 nan 8.270 nan 0.000 0.469 133 G N 0.439 109.220 108.800 -0.032 0.000 2.659 133 G HA2 0.457 4.416 3.960 -0.001 0.000 0.296 133 G HA3 0.457 4.416 3.960 -0.001 0.000 0.296 133 G C -1.309 173.562 174.900 -0.049 0.000 1.369 133 G CA -0.518 44.574 45.100 -0.013 0.000 0.937 133 G HN 0.304 nan 8.290 nan 0.000 0.485 134 V N 1.673 121.523 119.914 -0.107 0.000 2.488 134 V HA 0.136 4.256 4.120 -0.001 0.000 0.277 134 V C 1.094 177.075 176.094 -0.189 0.000 1.046 134 V CA -0.168 61.959 62.300 -0.288 0.000 0.986 134 V CB 1.244 32.591 31.823 -0.792 0.000 0.989 134 V HN 0.554 nan 8.190 nan 0.000 0.475 135 V N 4.033 123.879 119.914 -0.113 0.000 2.685 135 V HA 0.441 4.561 4.120 -0.001 0.000 0.244 135 V C 1.073 177.144 176.094 -0.038 0.000 1.054 135 V CA 1.595 63.893 62.300 -0.004 0.000 1.076 135 V CB 0.227 32.107 31.823 0.094 0.000 0.725 135 V HN 1.037 nan 8.190 nan 0.000 0.467 136 G N -0.812 107.914 108.800 -0.123 0.000 2.428 136 G HA2 0.516 4.476 3.960 -0.001 0.000 0.304 136 G HA3 0.516 4.476 3.960 -0.001 0.000 0.304 136 G C -1.667 173.163 174.900 -0.117 0.000 1.303 136 G CA 0.249 45.304 45.100 -0.075 0.000 0.825 136 G HN 0.619 nan 8.290 nan 0.000 0.484 137 V N -3.130 116.755 119.914 -0.049 0.000 3.130 137 V HA 0.905 5.025 4.120 -0.001 0.000 0.310 137 V C -0.946 175.128 176.094 -0.034 0.000 1.158 137 V CA -1.100 61.172 62.300 -0.047 0.000 1.029 137 V CB 1.726 33.541 31.823 -0.013 0.000 1.057 137 V HN 1.067 nan 8.190 nan 0.000 0.436 138 V N 2.193 122.083 119.914 -0.041 0.000 2.357 138 V HA 0.465 4.584 4.120 -0.001 0.000 0.281 138 V C -0.933 175.136 176.094 -0.041 0.000 1.015 138 V CA -0.010 62.260 62.300 -0.049 0.000 0.827 138 V CB 0.921 32.700 31.823 -0.073 0.000 1.018 138 V HN 1.021 nan 8.190 nan 0.000 0.432 139 D N 4.153 124.541 120.400 -0.020 0.000 2.443 139 D HA 0.559 5.198 4.640 -0.001 0.000 0.221 139 D C 0.746 177.053 176.300 0.012 0.000 1.097 139 D CA 1.432 55.434 54.000 0.004 0.000 0.865 139 D CB 1.302 42.114 40.800 0.020 0.000 1.034 139 D HN 0.814 nan 8.370 nan 0.000 0.511 140 G N 3.374 112.189 108.800 0.025 0.000 2.569 140 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.259 140 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.259 140 G C -0.581 174.319 174.900 -0.000 0.000 1.263 140 G CA -0.198 44.967 45.100 0.109 0.000 0.928 140 G HN 0.698 nan 8.290 nan 0.000 0.572 141 H N -0.199 118.872 119.070 0.001 0.000 2.731 141 H HA 0.679 5.234 4.556 -0.001 0.000 0.368 141 H C 0.821 176.146 175.328 -0.005 0.000 1.168 141 H CA 0.070 56.117 56.048 -0.003 0.000 1.181 141 H CB 1.596 31.356 29.762 -0.003 0.000 1.743 141 H HN 0.907 nan 8.280 nan 0.000 0.547 142 S N 1.979 117.740 115.700 0.101 0.000 2.584 142 S HA 0.228 4.697 4.470 -0.001 0.000 0.270 142 S C -2.151 172.482 174.600 0.055 0.000 1.346 142 S CA -1.180 57.052 58.200 0.053 0.000 1.018 142 S CB -0.011 63.207 63.200 0.030 0.000 0.899 142 S HN 0.442 nan 8.310 nan 0.000 0.542 143 P HA 0.263 nan 4.420 nan 0.000 0.271 143 P C 0.144 177.453 177.300 0.015 0.000 1.218 143 P CA -0.485 62.627 63.100 0.020 0.000 0.780 143 P CB 0.460 32.166 31.700 0.011 0.000 0.901 144 L N 0.173 121.400 121.223 0.007 0.000 2.477 144 L HA 0.329 4.668 4.340 -0.001 0.000 0.220 144 L C 1.295 178.164 176.870 -0.002 0.000 1.106 144 L CA 0.650 55.491 54.840 0.001 0.000 0.851 144 L CB -0.153 41.901 42.059 -0.008 0.000 0.994 144 L HN 0.651 nan 8.230 nan 0.000 0.462 145 G N -1.042 107.756 108.800 -0.003 0.000 2.428 145 G HA2 0.420 4.379 3.960 -0.001 0.000 0.304 145 G HA3 0.420 4.379 3.960 -0.001 0.000 0.304 145 G C -1.924 172.973 174.900 -0.004 0.000 1.303 145 G CA -0.485 44.612 45.100 -0.004 0.000 0.825 145 G HN -0.328 nan 8.290 nan 0.000 0.484 146 V N 0.559 120.470 119.914 -0.004 0.000 2.513 146 V HA 0.485 4.604 4.120 -0.001 0.000 0.299 146 V C 0.426 176.517 176.094 -0.005 0.000 1.035 146 V CA -0.701 61.597 62.300 -0.004 0.000 0.889 146 V CB 1.591 33.413 31.823 -0.002 0.000 0.988 146 V HN 0.850 nan 8.190 nan 0.000 0.440 147 E N 2.627 122.823 120.200 -0.005 0.000 2.465 147 E HA 0.107 4.456 4.350 -0.001 0.000 0.260 147 E C 0.285 176.883 176.600 -0.004 0.000 0.980 147 E CA -0.080 56.317 56.400 -0.006 0.000 0.927 147 E CB 0.673 30.371 29.700 -0.004 0.000 0.934 147 E HN 0.901 nan 8.360 nan 0.000 0.459 148 T N 1.015 115.566 114.554 -0.005 0.000 2.862 148 T HA 0.164 4.513 4.350 -0.001 0.000 0.276 148 T C 1.019 175.718 174.700 -0.001 0.000 0.974 148 T CA -0.555 61.543 62.100 -0.003 0.000 0.966 148 T CB 1.200 70.066 68.868 -0.004 0.000 1.072 148 T HN 0.564 nan 8.240 nan 0.000 0.538 149 E N 0.066 120.266 120.200 -0.000 0.000 2.085 149 E HA -0.194 4.156 4.350 -0.001 0.000 0.194 149 E C 2.074 178.675 176.600 0.002 0.000 0.994 149 E CA 1.241 57.642 56.400 0.002 0.000 0.801 149 E CB -0.104 29.597 29.700 0.002 0.000 0.743 149 E HN 0.712 nan 8.360 nan 0.000 0.453 150 K N 0.834 121.234 120.400 0.000 0.000 2.057 150 K HA -0.188 4.131 4.320 -0.001 0.000 0.207 150 K C 1.623 178.223 176.600 -0.000 0.000 1.049 150 K CA 1.701 57.989 56.287 0.000 0.000 0.931 150 K CB 0.120 32.619 32.500 -0.002 0.000 0.714 150 K HN -0.009 nan 8.250 nan 0.000 0.440 151 D N 0.180 120.578 120.400 -0.003 0.000 2.144 151 D HA -0.176 4.463 4.640 -0.001 0.000 0.199 151 D C 1.970 178.269 176.300 -0.001 0.000 0.984 151 D CA 0.940 54.936 54.000 -0.007 0.000 0.834 151 D CB -0.132 40.662 40.800 -0.011 0.000 0.955 151 D HN 0.287 nan 8.370 nan 0.000 0.465 152 R N 0.906 121.408 120.500 0.003 0.000 2.081 152 R HA -0.140 4.200 4.340 -0.001 0.000 0.235 152 R C 1.842 178.153 176.300 0.017 0.000 1.131 152 R CA 1.134 57.240 56.100 0.010 0.000 0.960 152 R CB 0.132 30.437 30.300 0.009 0.000 0.856 152 R HN -0.011 nan 8.270 nan 0.000 0.436 153 E N 0.972 121.181 120.200 0.014 0.000 2.118 153 E HA -0.230 4.119 4.350 -0.001 0.000 0.195 153 E C 1.825 178.441 176.600 0.027 0.000 0.992 153 E CA 1.905 58.315 56.400 0.018 0.000 0.804 153 E CB -0.155 29.553 29.700 0.012 0.000 0.741 153 E HN 0.707 nan 8.360 nan 0.000 0.458 154 E N 0.948 121.162 120.200 0.022 0.000 2.106 154 E HA -0.203 4.147 4.350 -0.001 0.000 0.192 154 E C 2.242 178.878 176.600 0.060 0.000 0.984 154 E CA 1.079 57.498 56.400 0.031 0.000 0.806 154 E CB -0.458 29.247 29.700 0.009 0.000 0.750 154 E HN 0.129 nan 8.360 nan 0.000 0.458 155 R N 1.829 122.357 120.500 0.047 0.000 2.081 155 R HA -0.139 4.200 4.340 -0.001 0.000 0.235 155 R C 2.039 178.419 176.300 0.134 0.000 1.131 155 R CA 1.737 57.886 56.100 0.083 0.000 0.960 155 R CB -0.121 30.207 30.300 0.046 0.000 0.856 155 R HN 0.060 nan 8.270 nan 0.000 0.436 156 K N 0.553 121.001 120.400 0.079 0.000 2.057 156 K HA -0.162 4.157 4.320 -0.001 0.000 0.207 156 K C 2.227 178.861 176.600 0.057 0.000 1.049 156 K CA 1.811 58.135 56.287 0.060 0.000 0.931 156 K CB -0.108 32.413 32.500 0.035 0.000 0.714 156 K HN 0.149 nan 8.250 nan 0.000 0.440 157 K N 0.394 120.832 120.400 0.063 0.000 2.057 157 K HA -0.178 4.141 4.320 -0.001 0.000 0.207 157 K C 1.979 178.619 176.600 0.067 0.000 1.049 157 K CA 1.314 57.632 56.287 0.051 0.000 0.931 157 K CB -0.188 32.343 32.500 0.052 0.000 0.714 157 K HN 0.048 nan 8.250 nan 0.000 0.440 158 F N 1.420 121.349 119.950 -0.036 0.000 2.095 158 F HA -0.171 4.355 4.527 -0.001 0.000 0.298 158 F C 1.500 177.256 175.800 -0.073 0.000 1.104 158 F CA 1.494 59.462 58.000 -0.053 0.000 1.232 158 F CB -0.235 38.735 39.000 -0.050 0.000 0.987 158 F HN -0.039 nan 8.300 nan 0.000 0.475 159 L N -0.331 120.838 121.223 -0.090 0.000 2.275 159 L HA -0.117 4.223 4.340 -0.001 0.000 0.215 159 L C 2.422 179.166 176.870 -0.210 0.000 1.119 159 L CA 1.143 55.847 54.840 -0.227 0.000 0.790 159 L CB -0.472 41.584 42.059 -0.005 0.000 0.919 159 L HN 0.115 nan 8.230 nan 0.000 0.443 160 R N -0.694 119.728 120.500 -0.131 0.000 2.146 160 R HA 0.025 4.365 4.340 -0.001 0.000 0.206 160 R C 1.876 178.105 176.300 -0.118 0.000 1.049 160 R CA 0.564 56.607 56.100 -0.096 0.000 1.029 160 R CB 0.182 30.457 30.300 -0.042 0.000 0.949 160 R HN 0.307 nan 8.270 nan 0.000 0.471 161 E N -0.292 119.836 120.200 -0.120 0.000 2.340 161 E HA 0.022 4.371 4.350 -0.001 0.000 0.198 161 E C 1.545 178.059 176.600 -0.142 0.000 0.961 161 E CA 0.429 56.770 56.400 -0.098 0.000 0.905 161 E CB 0.708 30.380 29.700 -0.046 0.000 0.884 161 E HN 0.026 nan 8.360 nan 0.000 0.491 162 V N 0.965 120.737 119.914 -0.237 0.000 2.484 162 V HA -0.104 4.016 4.120 -0.001 0.000 0.236 162 V C 2.247 178.087 176.094 -0.424 0.000 1.062 162 V CA 1.251 63.385 62.300 -0.277 0.000 1.081 162 V CB 0.108 31.800 31.823 -0.219 0.000 0.751 162 V HN 0.195 nan 8.190 nan 0.000 0.484 163 V N -2.150 117.313 119.914 -0.751 0.000 3.406 163 V HA 0.401 4.520 4.120 -0.001 0.000 0.263 163 V C 1.465 177.096 176.094 -0.771 0.000 1.172 163 V CA 1.030 62.806 62.300 -0.874 0.000 1.140 163 V CB -1.019 30.003 31.823 -1.336 0.000 0.784 163 V HN 0.748 nan 8.190 nan 0.000 0.467 164 K N -0.812 119.299 120.400 -0.481 0.000 3.129 164 K HA -0.266 4.054 4.320 -0.001 0.000 0.273 164 K C 0.482 177.023 176.600 -0.099 0.000 1.123 164 K CA 1.668 57.814 56.287 -0.235 0.000 0.800 164 K CB -3.546 28.862 32.500 -0.153 0.000 1.238 164 K HN 0.746 nan 8.250 nan 0.000 0.492 165 Y N -0.010 120.200 120.300 -0.150 0.000 2.523 165 Y HA 0.250 4.800 4.550 -0.001 0.000 0.279 165 Y C 1.207 177.059 175.900 -0.080 0.000 1.139 165 Y CA 0.222 58.255 58.100 -0.112 0.000 1.296 165 Y CB 0.725 39.103 38.460 -0.137 0.000 1.045 165 Y HN 0.396 nan 8.280 nan 0.000 0.538 166 K N 0.024 120.462 120.400 0.064 0.000 2.395 166 K HA 0.533 4.852 4.320 -0.001 0.000 0.247 166 K C -0.713 175.888 176.600 0.002 0.000 0.973 166 K CA -0.661 55.642 56.287 0.028 0.000 0.828 166 K CB 2.533 35.046 32.500 0.022 0.000 1.272 166 K HN -0.034 nan 8.250 nan 0.000 0.439 167 L N 0.000 121.225 121.223 0.003 0.000 2.949 167 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 167 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 167 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502