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 3ng6_1_B DATA FIRST_RESID 1 DATA SEQUENCE VEWTDKERSI ISDIFSHMDY DDIGPKALSR CLVVYPWTQR YFSGFGNLYN DATA SEQUENCE AEGIMSNANV AAHGIKVLHG LDRGMKNMDN IADAYTDLST LHSEKLHVDP DATA SEQUENCE DNFKLLSDCI TIVLAAKMGH AFTAETQGAF QKFLAAVVSA LGKQYH 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.837 176.094 -0.429 0.000 1.182 1 V CA 0.000 62.098 62.300 -0.337 0.000 1.235 1 V CB 0.000 31.583 31.823 -0.400 0.000 1.184 2 E N 0.468 120.396 120.200 -0.452 0.000 2.134 2 E HA 0.554 4.904 4.350 -0.000 0.000 0.278 2 E C -1.749 174.632 176.600 -0.364 0.000 0.959 2 E CA 0.122 56.351 56.400 -0.286 0.000 0.783 2 E CB 1.204 30.818 29.700 -0.143 0.000 1.095 2 E HN 0.499 nan 8.360 nan 0.000 0.399 3 W N 2.289 123.609 121.300 0.032 0.000 2.529 3 W HA 0.323 4.983 4.660 -0.000 0.000 0.321 3 W C 0.238 176.774 176.519 0.027 0.000 1.047 3 W CA -0.900 56.467 57.345 0.037 0.000 1.216 3 W CB 1.444 30.932 29.460 0.046 0.000 1.357 3 W HN 0.368 nan 8.180 nan 0.000 0.489 4 T N -1.504 113.217 114.554 0.277 0.000 2.882 4 T HA 0.087 4.437 4.350 -0.000 0.000 0.287 4 T C 0.705 175.502 174.700 0.161 0.000 1.014 4 T CA -0.427 61.775 62.100 0.169 0.000 1.049 4 T CB 1.283 70.221 68.868 0.116 0.000 1.001 4 T HN 0.347 nan 8.240 nan 0.000 0.525 5 D N 0.237 120.697 120.400 0.100 0.000 2.149 5 D HA -0.077 4.563 4.640 -0.000 0.000 0.198 5 D C 1.937 178.270 176.300 0.056 0.000 0.990 5 D CA 1.212 55.252 54.000 0.067 0.000 0.839 5 D CB -0.114 40.713 40.800 0.046 0.000 0.948 5 D HN 0.689 nan 8.370 nan 0.000 0.460 6 K N 0.468 120.907 120.400 0.064 0.000 2.009 6 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 6 K C 1.919 178.555 176.600 0.061 0.000 1.049 6 K CA 1.415 57.733 56.287 0.052 0.000 0.929 6 K CB 0.062 32.592 32.500 0.051 0.000 0.714 6 K HN 0.169 nan 8.250 nan 0.000 0.440 7 E N -0.116 120.153 120.200 0.114 0.000 2.077 7 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 7 E C 2.162 178.767 176.600 0.009 0.000 0.989 7 E CA 1.056 57.540 56.400 0.140 0.000 0.800 7 E CB -0.049 29.873 29.700 0.369 0.000 0.746 7 E HN 0.238 nan 8.360 nan 0.000 0.452 8 R N 0.679 121.170 120.500 -0.016 0.000 2.080 8 R HA -0.136 4.204 4.340 -0.000 0.000 0.236 8 R C 2.637 178.882 176.300 -0.092 0.000 1.137 8 R CA 1.840 57.861 56.100 -0.130 0.000 0.943 8 R CB -0.330 29.921 30.300 -0.081 0.000 0.846 8 R HN 0.130 nan 8.270 nan 0.000 0.431 9 S N 1.050 116.730 115.700 -0.032 0.000 2.368 9 S HA -0.093 4.377 4.470 -0.000 0.000 0.224 9 S C 2.092 176.688 174.600 -0.007 0.000 1.029 9 S CA 1.045 59.234 58.200 -0.017 0.000 0.988 9 S CB -0.349 62.852 63.200 0.002 0.000 0.838 9 S HN 0.215 nan 8.310 nan 0.000 0.462 10 I N 1.658 122.229 120.570 0.002 0.000 2.127 10 I HA -0.186 3.984 4.170 -0.000 0.000 0.241 10 I C 2.078 178.206 176.117 0.018 0.000 1.075 10 I CA 1.156 62.462 61.300 0.012 0.000 1.334 10 I CB -0.626 37.385 38.000 0.018 0.000 1.040 10 I HN 0.231 nan 8.210 nan 0.000 0.405 11 I N 0.549 121.109 120.570 -0.017 0.000 2.208 11 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 11 I C 2.844 178.976 176.117 0.024 0.000 1.097 11 I CA 1.427 62.709 61.300 -0.030 0.000 1.363 11 I CB -1.627 36.199 38.000 -0.290 0.000 1.051 11 I HN 0.200 nan 8.210 nan 0.000 0.413 12 S N 0.245 115.913 115.700 -0.053 0.000 2.359 12 S HA -0.246 4.224 4.470 -0.000 0.000 0.224 12 S C 1.929 176.559 174.600 0.051 0.000 1.035 12 S CA 1.877 60.058 58.200 -0.031 0.000 1.018 12 S CB -0.295 62.872 63.200 -0.056 0.000 0.876 12 S HN 0.461 nan 8.310 nan 0.000 0.448 13 D N 0.860 121.302 120.400 0.071 0.000 2.108 13 D HA -0.103 4.537 4.640 -0.000 0.000 0.190 13 D C 1.901 178.328 176.300 0.212 0.000 0.995 13 D CA 1.698 55.791 54.000 0.156 0.000 0.834 13 D CB -0.563 40.315 40.800 0.131 0.000 0.967 13 D HN 0.496 nan 8.370 nan 0.000 0.446 14 I N -0.451 120.185 120.570 0.110 0.000 2.145 14 I HA -0.326 3.844 4.170 -0.000 0.000 0.244 14 I C 2.263 178.335 176.117 -0.076 0.000 1.075 14 I CA 1.122 62.410 61.300 -0.020 0.000 1.332 14 I CB -0.321 37.576 38.000 -0.172 0.000 1.033 14 I HN 0.030 nan 8.210 nan 0.000 0.410 15 F N 0.325 120.222 119.950 -0.089 0.000 2.186 15 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 15 F C 2.920 178.695 175.800 -0.041 0.000 1.090 15 F CA 1.560 59.517 58.000 -0.070 0.000 1.307 15 F CB -0.549 38.422 39.000 -0.048 0.000 1.019 15 F HN 0.131 nan 8.300 nan 0.000 0.489 16 S N -0.415 115.320 115.700 0.059 0.000 2.370 16 S HA -0.227 4.243 4.470 -0.000 0.000 0.226 16 S C 1.514 175.932 174.600 -0.304 0.000 1.033 16 S CA 1.517 59.613 58.200 -0.173 0.000 1.011 16 S CB -0.673 62.311 63.200 -0.359 0.000 0.852 16 S HN 0.501 nan 8.310 nan 0.000 0.457 17 H N -0.138 118.938 119.070 0.010 0.000 2.505 17 H HA 0.385 4.941 4.556 -0.000 0.000 0.289 17 H C 0.079 175.367 175.328 -0.066 0.000 1.052 17 H CA -0.161 55.875 56.048 -0.019 0.000 1.156 17 H CB -0.229 29.512 29.762 -0.036 0.000 1.507 17 H HN 0.445 nan 8.280 nan 0.000 0.548 18 M N 2.200 121.778 119.600 -0.036 0.000 2.162 18 M HA 0.016 4.496 4.480 -0.000 0.000 0.356 18 M C -0.328 175.917 176.300 -0.091 0.000 1.303 18 M CA -0.298 54.877 55.300 -0.208 0.000 1.116 18 M CB 0.580 32.827 32.600 -0.589 0.000 1.632 18 M HN -0.105 nan 8.290 nan 0.000 0.469 19 D N 4.352 124.695 120.400 -0.095 0.000 2.522 19 D HA 0.060 4.700 4.640 -0.000 0.000 0.218 19 D C 0.289 176.572 176.300 -0.028 0.000 1.149 19 D CA 0.084 54.084 54.000 -0.001 0.000 0.981 19 D CB -0.010 40.784 40.800 -0.010 0.000 1.041 19 D HN 0.534 nan 8.370 nan 0.000 0.518 20 Y N 0.908 121.152 120.300 -0.094 0.000 2.228 20 Y HA -0.208 4.342 4.550 -0.000 0.000 0.285 20 Y C 1.874 177.715 175.900 -0.099 0.000 1.178 20 Y CA 1.186 59.192 58.100 -0.155 0.000 1.202 20 Y CB -0.048 38.243 38.460 -0.283 0.000 0.974 20 Y HN 0.347 nan 8.280 nan 0.000 0.527 21 D N -0.951 119.517 120.400 0.113 0.000 2.269 21 D HA -0.105 4.535 4.640 -0.000 0.000 0.208 21 D C 1.624 177.935 176.300 0.019 0.000 0.963 21 D CA 1.289 55.328 54.000 0.064 0.000 0.864 21 D CB -0.116 40.723 40.800 0.064 0.000 0.936 21 D HN 0.480 nan 8.370 nan 0.000 0.505 22 D N -0.883 119.514 120.400 -0.005 0.000 2.490 22 D HA -0.025 4.615 4.640 -0.000 0.000 0.244 22 D C 1.961 178.228 176.300 -0.056 0.000 0.979 22 D CA 0.130 54.112 54.000 -0.030 0.000 0.924 22 D CB 0.320 41.097 40.800 -0.038 0.000 1.075 22 D HN -0.165 nan 8.370 nan 0.000 0.488 23 I N 1.312 121.828 120.570 -0.091 0.000 2.179 23 I HA -0.016 4.154 4.170 -0.000 0.000 0.242 23 I C 2.578 178.645 176.117 -0.082 0.000 1.088 23 I CA 1.537 62.766 61.300 -0.118 0.000 1.357 23 I CB -1.766 36.113 38.000 -0.202 0.000 1.051 23 I HN 0.184 nan 8.210 nan 0.000 0.409 24 G N 2.203 110.962 108.800 -0.067 0.000 2.491 24 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 24 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 24 G C -0.467 174.425 174.900 -0.013 0.000 1.180 24 G CA 0.839 45.920 45.100 -0.031 0.000 0.774 24 G HN 0.319 nan 8.290 nan 0.000 0.562 25 P HA 0.024 nan 4.420 nan 0.000 0.215 25 P C 1.658 178.947 177.300 -0.020 0.000 1.157 25 P CA 1.377 64.472 63.100 -0.008 0.000 0.863 25 P CB 0.005 31.700 31.700 -0.008 0.000 0.787 26 K N -0.367 120.014 120.400 -0.031 0.000 2.057 26 K HA -0.037 4.283 4.320 -0.000 0.000 0.206 26 K C 2.180 178.758 176.600 -0.036 0.000 1.050 26 K CA 1.506 57.769 56.287 -0.039 0.000 0.935 26 K CB -0.859 31.611 32.500 -0.050 0.000 0.715 26 K HN -0.005 nan 8.250 nan 0.000 0.439 27 A N 0.726 123.527 122.820 -0.031 0.000 1.898 27 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 27 A C 2.063 179.651 177.584 0.006 0.000 1.181 27 A CA 1.172 53.202 52.037 -0.012 0.000 0.620 27 A CB -0.489 18.509 19.000 -0.003 0.000 0.819 27 A HN 0.227 nan 8.150 nan 0.000 0.442 28 L N -0.171 121.056 121.223 0.006 0.000 2.109 28 L HA -0.042 4.298 4.340 -0.000 0.000 0.207 28 L C 2.529 179.387 176.870 -0.020 0.000 1.086 28 L CA 2.316 57.163 54.840 0.010 0.000 0.760 28 L CB -0.650 41.418 42.059 0.015 0.000 0.910 28 L HN 0.292 nan 8.230 nan 0.000 0.437 29 S N -0.349 115.334 115.700 -0.028 0.000 2.359 29 S HA -0.254 4.216 4.470 -0.000 0.000 0.224 29 S C 2.092 176.662 174.600 -0.050 0.000 1.035 29 S CA 1.664 59.839 58.200 -0.041 0.000 1.018 29 S CB -0.427 62.750 63.200 -0.038 0.000 0.876 29 S HN 0.465 nan 8.310 nan 0.000 0.448 30 R N 0.151 120.624 120.500 -0.046 0.000 2.120 30 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 30 R C 2.584 178.837 176.300 -0.079 0.000 1.123 30 R CA 1.413 57.473 56.100 -0.066 0.000 0.975 30 R CB -0.688 29.578 30.300 -0.057 0.000 0.866 30 R HN 0.485 nan 8.270 nan 0.000 0.446 31 C N 0.401 119.689 119.300 -0.020 0.000 2.429 31 C HA 0.005 4.465 4.460 -0.000 0.000 0.277 31 C C 2.444 177.410 174.990 -0.039 0.000 1.262 31 C CA 0.592 59.629 59.018 0.032 0.000 1.733 31 C CB -0.967 26.833 27.740 0.099 0.000 2.010 31 C HN 0.575 nan 8.230 nan 0.000 0.483 32 L N 0.815 122.008 121.223 -0.050 0.000 2.201 32 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 32 L C 2.640 179.447 176.870 -0.106 0.000 1.105 32 L CA 1.737 56.539 54.840 -0.063 0.000 0.775 32 L CB -0.808 41.217 42.059 -0.057 0.000 0.913 32 L HN 0.522 nan 8.230 nan 0.000 0.440 33 V N -2.925 116.914 119.914 -0.124 0.000 2.685 33 V HA -0.012 4.108 4.120 -0.000 0.000 0.244 33 V C 2.122 178.079 176.094 -0.227 0.000 1.054 33 V CA 0.713 62.931 62.300 -0.137 0.000 1.076 33 V CB 0.368 32.129 31.823 -0.103 0.000 0.725 33 V HN 0.102 nan 8.190 nan 0.000 0.467 34 V N 0.073 119.785 119.914 -0.337 0.000 2.809 34 V HA 0.008 4.128 4.120 -0.000 0.000 0.256 34 V C 0.895 176.442 176.094 -0.912 0.000 1.080 34 V CA 1.431 63.368 62.300 -0.604 0.000 1.102 34 V CB -0.870 30.490 31.823 -0.773 0.000 0.705 34 V HN 0.727 nan 8.190 nan 0.000 0.475 35 Y N -1.560 118.461 120.300 -0.465 0.000 2.490 35 Y HA 0.382 4.932 4.550 -0.000 0.000 0.346 35 Y C -1.936 173.364 175.900 -1.001 0.000 1.023 35 Y CA -3.016 54.434 58.100 -1.084 0.000 1.142 35 Y CB 0.346 38.177 38.460 -1.047 0.000 1.126 35 Y HN 0.163 nan 8.280 nan 0.000 0.647 36 P HA -0.216 nan 4.420 nan 0.000 0.218 36 P C 1.271 178.526 177.300 -0.075 0.000 1.146 36 P CA 1.966 64.966 63.100 -0.166 0.000 0.820 36 P CB -0.086 31.603 31.700 -0.017 0.000 0.778 37 W N -0.224 121.120 121.300 0.074 0.000 2.421 37 W HA -0.099 4.561 4.660 -0.000 0.000 0.270 37 W C 1.563 178.067 176.519 -0.025 0.000 1.233 37 W CA 1.449 58.798 57.345 0.006 0.000 1.226 37 W CB -2.613 26.849 29.460 0.002 0.000 1.121 37 W HN -0.046 nan 8.180 nan 0.000 0.579 38 T N -1.560 112.927 114.554 -0.111 0.000 3.098 38 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 38 T C 1.459 176.248 174.700 0.148 0.000 1.145 38 T CA 1.435 63.597 62.100 0.103 0.000 1.092 38 T CB -0.464 68.467 68.868 0.106 0.000 0.908 38 T HN 0.474 nan 8.240 nan 0.000 0.526 39 Q N 0.908 120.738 119.800 0.050 0.000 2.230 39 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 39 Q C 2.518 178.501 176.000 -0.028 0.000 0.963 39 Q CA 1.079 56.936 55.803 0.090 0.000 0.866 39 Q CB -0.277 28.486 28.738 0.041 0.000 0.931 39 Q HN 0.735 nan 8.270 nan 0.000 0.452 40 R N 0.395 120.768 120.500 -0.211 0.000 2.117 40 R HA -0.209 4.130 4.340 -0.000 0.000 0.243 40 R C 1.162 177.216 176.300 -0.410 0.000 1.143 40 R CA 1.732 57.634 56.100 -0.331 0.000 0.968 40 R CB -0.567 29.458 30.300 -0.459 0.000 0.863 40 R HN 0.331 nan 8.270 nan 0.000 0.444 41 Y N -0.558 119.545 120.300 -0.328 0.000 2.632 41 Y HA 0.009 4.559 4.550 0.000 0.000 0.301 41 Y C 0.189 175.422 175.900 -1.111 0.000 1.172 41 Y CA -0.102 57.576 58.100 -0.704 0.000 1.328 41 Y CB 0.205 38.116 38.460 -0.914 0.000 1.016 41 Y HN 0.009 nan 8.280 nan 0.000 0.529 42 F N -1.555 118.228 119.950 -0.278 0.000 2.679 42 F HA 0.249 4.776 4.527 -0.000 0.000 0.354 42 F C 1.163 176.774 175.800 -0.315 0.000 1.423 42 F CA -0.786 56.809 58.000 -0.675 0.000 1.141 42 F CB 0.097 38.471 39.000 -1.043 0.000 1.168 42 F HN -0.155 nan 8.300 nan 0.000 0.530 43 S N 0.256 115.923 115.700 -0.054 0.000 2.370 43 S HA -0.176 4.294 4.470 -0.000 0.000 0.226 43 S C 2.300 176.979 174.600 0.131 0.000 1.033 43 S CA 1.595 59.819 58.200 0.041 0.000 1.011 43 S CB -0.360 62.853 63.200 0.022 0.000 0.852 43 S HN 0.646 nan 8.310 nan 0.000 0.457 44 G N -0.251 108.678 108.800 0.213 0.000 2.880 44 G HA2 0.110 4.070 3.960 -0.000 0.000 0.209 44 G HA3 0.110 4.070 3.960 -0.000 0.000 0.209 44 G C 0.704 175.798 174.900 0.323 0.000 1.157 44 G CA -0.293 44.953 45.100 0.244 0.000 0.779 44 G HN 0.382 nan 8.290 nan 0.000 0.539 45 F N 1.574 121.559 119.950 0.058 0.000 2.494 45 F HA 0.178 4.705 4.527 -0.000 0.000 0.298 45 F C 2.056 177.841 175.800 -0.026 0.000 1.106 45 F CA 0.391 58.407 58.000 0.025 0.000 1.452 45 F CB -0.324 38.699 39.000 0.037 0.000 1.085 45 F HN 0.350 nan 8.300 nan 0.000 0.569 46 G N 0.046 108.923 108.800 0.128 0.000 2.578 46 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.232 46 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.232 46 G C -0.041 174.743 174.900 -0.193 0.000 1.176 46 G CA -0.215 44.894 45.100 0.015 0.000 0.968 46 G HN 0.351 nan 8.290 nan 0.000 0.583 47 N N 1.153 119.697 118.700 -0.260 0.000 2.399 47 N HA 0.469 5.209 4.740 -0.000 0.000 0.259 47 N C 0.965 176.162 175.510 -0.521 0.000 1.160 47 N CA -0.186 52.502 53.050 -0.602 0.000 0.946 47 N CB -0.053 38.326 38.487 -0.180 0.000 1.156 47 N HN 0.472 nan 8.380 nan 0.000 0.489 48 L N 3.618 124.359 121.223 -0.803 0.000 3.184 48 L HA 0.136 4.476 4.340 -0.000 0.000 0.283 48 L C 0.471 177.226 176.870 -0.192 0.000 1.218 48 L CA -0.371 54.267 54.840 -0.338 0.000 1.028 48 L CB -0.063 41.891 42.059 -0.174 0.000 1.400 48 L HN 0.649 nan 8.230 nan 0.000 0.591 49 Y N 1.320 121.637 120.300 0.028 0.000 2.200 49 Y HA -0.112 4.438 4.550 -0.000 0.000 0.290 49 Y C 1.392 177.298 175.900 0.010 0.000 1.137 49 Y CA 0.394 58.505 58.100 0.019 0.000 1.163 49 Y CB -0.035 38.436 38.460 0.019 0.000 0.988 49 Y HN 0.476 nan 8.280 nan 0.000 0.518 50 N N -1.542 117.230 118.700 0.120 0.000 3.278 50 N HA 0.409 5.149 4.740 -0.000 0.000 0.307 50 N C 0.512 176.031 175.510 0.016 0.000 1.551 50 N CA -0.208 52.879 53.050 0.062 0.000 0.794 50 N CB 0.431 38.956 38.487 0.065 0.000 1.770 50 N HN -0.048 nan 8.380 nan 0.000 0.612 51 A N 0.299 123.120 122.820 0.002 0.000 1.851 51 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 51 A C 1.696 179.272 177.584 -0.014 0.000 1.195 51 A CA 2.205 54.232 52.037 -0.016 0.000 0.622 51 A CB -1.321 17.666 19.000 -0.020 0.000 0.831 51 A HN 0.810 nan 8.150 nan 0.000 0.444 52 E N -0.388 119.810 120.200 -0.003 0.000 2.048 52 E HA -0.154 4.196 4.350 -0.000 0.000 0.202 52 E C 2.108 178.705 176.600 -0.004 0.000 1.021 52 E CA 1.573 57.972 56.400 -0.001 0.000 0.825 52 E CB -0.817 28.889 29.700 0.010 0.000 0.756 52 E HN 0.572 nan 8.360 nan 0.000 0.454 53 G N 0.283 109.085 108.800 0.003 0.000 2.442 53 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 53 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 53 G C 1.633 176.507 174.900 -0.042 0.000 1.141 53 G CA 1.015 46.108 45.100 -0.012 0.000 0.763 53 G HN 0.151 nan 8.290 nan 0.000 0.554 54 I N -0.183 120.362 120.570 -0.043 0.000 2.286 54 I HA -0.021 4.149 4.170 -0.000 0.000 0.245 54 I C 2.749 178.844 176.117 -0.037 0.000 1.104 54 I CA 0.746 62.017 61.300 -0.049 0.000 1.397 54 I CB -0.081 37.889 38.000 -0.050 0.000 1.072 54 I HN 0.090 nan 8.210 nan 0.000 0.417 55 M N -0.011 119.570 119.600 -0.031 0.000 2.267 55 M HA -0.168 4.312 4.480 -0.000 0.000 0.263 55 M C 1.796 178.082 176.300 -0.024 0.000 1.063 55 M CA 1.607 56.890 55.300 -0.028 0.000 1.090 55 M CB -0.210 32.375 32.600 -0.025 0.000 1.392 55 M HN 0.322 nan 8.290 nan 0.000 0.422 56 S N -1.682 114.005 115.700 -0.022 0.000 2.663 56 S HA 0.183 4.653 4.470 -0.000 0.000 0.243 56 S C 0.254 174.840 174.600 -0.024 0.000 1.009 56 S CA -0.777 57.412 58.200 -0.019 0.000 0.988 56 S CB -0.378 62.815 63.200 -0.013 0.000 0.896 56 S HN 0.359 nan 8.310 nan 0.000 0.502 57 N N 1.997 120.680 118.700 -0.030 0.000 2.401 57 N HA 0.340 5.080 4.740 -0.000 0.000 0.255 57 N C 1.232 176.714 175.510 -0.047 0.000 1.110 57 N CA 0.501 53.529 53.050 -0.038 0.000 0.949 57 N CB 1.390 39.856 38.487 -0.035 0.000 1.110 57 N HN 0.323 nan 8.380 nan 0.000 0.490 58 A N 4.920 127.706 122.820 -0.057 0.000 1.917 58 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 58 A C 1.764 179.280 177.584 -0.114 0.000 1.182 58 A CA 1.492 53.489 52.037 -0.067 0.000 0.633 58 A CB -0.349 18.613 19.000 -0.063 0.000 0.819 58 A HN 0.759 nan 8.150 nan 0.000 0.448 59 N N 0.095 118.676 118.700 -0.197 0.000 2.205 59 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 59 N C 1.505 176.830 175.510 -0.308 0.000 1.015 59 N CA 1.635 54.420 53.050 -0.441 0.000 0.862 59 N CB -0.613 37.400 38.487 -0.791 0.000 0.986 59 N HN 0.344 nan 8.380 nan 0.000 0.429 60 V N 0.752 120.617 119.914 -0.081 0.000 2.488 60 V HA -0.004 4.116 4.120 -0.000 0.000 0.246 60 V C 2.355 178.469 176.094 0.032 0.000 1.046 60 V CA 1.340 63.664 62.300 0.040 0.000 1.053 60 V CB -0.953 30.879 31.823 0.014 0.000 0.679 60 V HN 0.268 nan 8.190 nan 0.000 0.458 61 A N 0.713 123.530 122.820 -0.004 0.000 1.851 61 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 61 A C 2.470 180.070 177.584 0.027 0.000 1.195 61 A CA 2.334 54.374 52.037 0.005 0.000 0.622 61 A CB -1.043 17.952 19.000 -0.007 0.000 0.831 61 A HN 0.555 nan 8.150 nan 0.000 0.444 62 A N -1.180 121.650 122.820 0.016 0.000 1.908 62 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 62 A C 2.073 179.714 177.584 0.096 0.000 1.181 62 A CA 2.342 54.402 52.037 0.039 0.000 0.627 62 A CB -0.909 18.094 19.000 0.004 0.000 0.818 62 A HN 0.802 nan 8.150 nan 0.000 0.445 63 H N -0.698 118.392 119.070 0.034 0.000 2.428 63 H HA 0.072 4.628 4.556 -0.000 0.000 0.296 63 H C 2.127 177.530 175.328 0.124 0.000 1.062 63 H CA 1.558 57.682 56.048 0.127 0.000 1.350 63 H CB -0.458 29.454 29.762 0.250 0.000 1.403 63 H HN 0.340 nan 8.280 nan 0.000 0.533 64 G N 0.656 109.488 108.800 0.054 0.000 2.421 64 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 64 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 64 G C 1.771 176.665 174.900 -0.010 0.000 1.171 64 G CA 1.018 46.118 45.100 -0.000 0.000 0.775 64 G HN 0.465 nan 8.290 nan 0.000 0.543 65 I N 0.293 120.879 120.570 0.027 0.000 2.194 65 I HA -0.224 3.946 4.170 -0.000 0.000 0.246 65 I C 2.813 178.997 176.117 0.112 0.000 1.093 65 I CA 1.416 62.754 61.300 0.064 0.000 1.355 65 I CB -0.166 37.897 38.000 0.105 0.000 1.046 65 I HN 0.126 nan 8.210 nan 0.000 0.413 66 K N 0.626 121.080 120.400 0.091 0.000 2.002 66 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 66 K C 2.158 178.799 176.600 0.068 0.000 1.048 66 K CA 1.513 57.861 56.287 0.101 0.000 0.930 66 K CB -0.123 32.378 32.500 0.002 0.000 0.714 66 K HN 0.119 nan 8.250 nan 0.000 0.438 67 V N 1.658 121.519 119.914 -0.088 0.000 2.287 67 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 67 V C 2.354 178.512 176.094 0.106 0.000 1.053 67 V CA 1.540 63.834 62.300 -0.009 0.000 1.027 67 V CB -0.333 31.466 31.823 -0.040 0.000 0.646 67 V HN 0.300 nan 8.190 nan 0.000 0.447 68 L N -0.921 120.358 121.223 0.094 0.000 2.083 68 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 68 L C 2.459 179.504 176.870 0.291 0.000 1.083 68 L CA 1.857 56.773 54.840 0.127 0.000 0.752 68 L CB -0.737 41.331 42.059 0.014 0.000 0.899 68 L HN 0.383 nan 8.230 nan 0.000 0.433 69 H N -1.054 118.220 119.070 0.340 0.000 2.457 69 H HA 0.025 4.580 4.556 -0.000 0.000 0.294 69 H C 2.059 177.546 175.328 0.265 0.000 1.064 69 H CA 1.013 57.239 56.048 0.296 0.000 1.330 69 H CB -0.382 29.432 29.762 0.086 0.000 1.395 69 H HN 0.438 nan 8.280 nan 0.000 0.541 70 G N 0.588 109.600 108.800 0.354 0.000 2.479 70 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.220 70 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.220 70 G C 1.804 176.970 174.900 0.443 0.000 1.115 70 G CA 0.329 45.627 45.100 0.331 0.000 0.757 70 G HN 0.314 nan 8.290 nan 0.000 0.560 71 L N -0.075 121.427 121.223 0.465 0.000 2.240 71 L HA 0.040 4.380 4.340 -0.000 0.000 0.211 71 L C 2.298 179.519 176.870 0.585 0.000 1.106 71 L CA 0.409 55.602 54.840 0.589 0.000 0.793 71 L CB -0.236 42.227 42.059 0.672 0.000 0.927 71 L HN 0.033 nan 8.230 nan 0.000 0.446 72 D N 0.780 121.469 120.400 0.480 0.000 2.133 72 D HA -0.218 4.421 4.640 -0.000 0.000 0.195 72 D C 2.203 178.565 176.300 0.105 0.000 0.997 72 D CA 1.359 55.538 54.000 0.298 0.000 0.840 72 D CB -0.089 40.897 40.800 0.309 0.000 0.947 72 D HN 0.380 nan 8.370 nan 0.000 0.452 73 R N 0.179 120.721 120.500 0.071 0.000 2.105 73 R HA -0.050 4.290 4.340 -0.000 0.000 0.239 73 R C 2.335 178.627 176.300 -0.014 0.000 1.135 73 R CA 1.544 57.607 56.100 -0.062 0.000 0.967 73 R CB -1.088 29.068 30.300 -0.241 0.000 0.861 73 R HN 0.159 nan 8.270 nan 0.000 0.442 74 G N 2.676 111.577 108.800 0.170 0.000 2.480 74 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.216 74 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.216 74 G C 1.620 176.710 174.900 0.317 0.000 1.200 74 G CA 1.275 46.584 45.100 0.348 0.000 0.782 74 G HN 0.530 nan 8.290 nan 0.000 0.554 75 M N -0.724 118.964 119.600 0.147 0.000 2.630 75 M HA 0.369 4.849 4.480 -0.000 0.000 0.254 75 M C 1.711 177.822 176.300 -0.315 0.000 1.092 75 M CA 1.323 56.400 55.300 -0.371 0.000 1.087 75 M CB 0.240 32.065 32.600 -1.292 0.000 1.453 75 M HN -0.095 nan 8.290 nan 0.000 0.509 76 K N 0.419 120.710 120.400 -0.182 0.000 2.393 76 K HA 0.146 4.466 4.320 -0.000 0.000 0.193 76 K C 0.118 176.667 176.600 -0.084 0.000 1.026 76 K CA 0.205 56.410 56.287 -0.137 0.000 1.064 76 K CB 0.159 32.598 32.500 -0.102 0.000 0.833 76 K HN 0.400 nan 8.250 nan 0.000 0.521 77 N N 0.634 119.303 118.700 -0.051 0.000 2.679 77 N HA 0.089 4.829 4.740 -0.000 0.000 0.240 77 N C 0.545 176.081 175.510 0.043 0.000 1.537 77 N CA 0.007 53.050 53.050 -0.013 0.000 0.793 77 N CB 0.307 38.787 38.487 -0.011 0.000 1.391 77 N HN -0.121 nan 8.380 nan 0.000 0.524 78 M N -0.630 118.969 119.600 -0.001 0.000 2.337 78 M HA -0.073 4.407 4.480 -0.000 0.000 0.261 78 M C 0.205 176.683 176.300 0.297 0.000 1.067 78 M CA 1.293 56.604 55.300 0.019 0.000 1.074 78 M CB -0.141 32.212 32.600 -0.411 0.000 1.395 78 M HN 0.253 nan 8.290 nan 0.000 0.431 79 D N -0.729 119.795 120.400 0.208 0.000 2.349 79 D HA 0.032 4.672 4.640 -0.000 0.000 0.214 79 D C 0.292 176.692 176.300 0.166 0.000 1.063 79 D CA 0.276 54.425 54.000 0.249 0.000 0.847 79 D CB 0.120 41.025 40.800 0.176 0.000 0.933 79 D HN 0.257 nan 8.370 nan 0.000 0.513 80 N N 0.427 119.212 118.700 0.142 0.000 2.598 80 N HA 0.197 4.937 4.740 -0.000 0.000 0.295 80 N C 0.872 176.442 175.510 0.100 0.000 1.729 80 N CA -0.070 53.038 53.050 0.097 0.000 0.877 80 N CB 0.323 38.843 38.487 0.055 0.000 1.405 80 N HN -0.040 nan 8.380 nan 0.000 0.491 81 I N -0.253 120.411 120.570 0.156 0.000 2.353 81 I HA -0.116 4.054 4.170 -0.000 0.000 0.248 81 I C 2.235 178.473 176.117 0.202 0.000 1.119 81 I CA 0.952 62.367 61.300 0.192 0.000 1.417 81 I CB 0.020 38.157 38.000 0.229 0.000 1.078 81 I HN 0.267 nan 8.210 nan 0.000 0.421 82 A N 0.618 123.519 122.820 0.135 0.000 1.858 82 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 82 A C 2.027 179.678 177.584 0.111 0.000 1.190 82 A CA 2.071 54.176 52.037 0.112 0.000 0.617 82 A CB -0.637 18.403 19.000 0.067 0.000 0.827 82 A HN 0.342 nan 8.150 nan 0.000 0.443 83 D N -0.045 120.399 120.400 0.074 0.000 2.144 83 D HA -0.044 4.596 4.640 -0.000 0.000 0.200 83 D C 2.143 178.451 176.300 0.014 0.000 0.978 83 D CA 1.351 55.377 54.000 0.044 0.000 0.833 83 D CB -0.319 40.499 40.800 0.030 0.000 0.961 83 D HN 0.436 nan 8.370 nan 0.000 0.470 84 A N -0.108 122.704 122.820 -0.013 0.000 2.070 84 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 84 A C 1.115 178.519 177.584 -0.301 0.000 1.159 84 A CA 0.980 52.921 52.037 -0.159 0.000 0.656 84 A CB -0.533 18.343 19.000 -0.208 0.000 0.800 84 A HN 0.255 nan 8.150 nan 0.000 0.453 85 Y N -1.089 119.209 120.300 -0.003 0.000 2.681 85 Y HA 0.141 4.691 4.550 -0.000 0.000 0.267 85 Y C 2.138 178.038 175.900 0.000 0.000 1.166 85 Y CA 0.116 58.209 58.100 -0.012 0.000 1.209 85 Y CB -0.304 38.123 38.460 -0.055 0.000 1.161 85 Y HN 0.192 nan 8.280 nan 0.000 0.534 86 T N 0.049 114.658 114.554 0.092 0.000 2.635 86 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 86 T C 1.303 176.042 174.700 0.066 0.000 1.040 86 T CA 2.357 64.500 62.100 0.071 0.000 1.156 86 T CB -0.084 68.808 68.868 0.041 0.000 0.863 86 T HN 0.345 nan 8.240 nan 0.000 0.430 87 D N 0.566 120.996 120.400 0.050 0.000 2.084 87 D HA 0.019 4.659 4.640 -0.000 0.000 0.196 87 D C 2.160 178.505 176.300 0.075 0.000 0.985 87 D CA 0.627 54.652 54.000 0.042 0.000 0.826 87 D CB -0.472 40.340 40.800 0.019 0.000 0.978 87 D HN 0.218 nan 8.370 nan 0.000 0.456 88 L N 0.320 121.629 121.223 0.142 0.000 2.079 88 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 88 L C 2.421 179.485 176.870 0.323 0.000 1.081 88 L CA 1.083 56.078 54.840 0.258 0.000 0.752 88 L CB -0.386 41.907 42.059 0.389 0.000 0.896 88 L HN 0.077 nan 8.230 nan 0.000 0.433 89 S N -1.004 114.816 115.700 0.199 0.000 2.359 89 S HA -0.226 4.244 4.470 -0.000 0.000 0.224 89 S C 1.922 176.527 174.600 0.008 0.000 1.035 89 S CA 2.224 60.501 58.200 0.129 0.000 1.018 89 S CB -0.128 63.123 63.200 0.084 0.000 0.876 89 S HN 0.450 nan 8.310 nan 0.000 0.448 90 T N 2.260 116.812 114.554 -0.004 0.000 2.777 90 T HA -0.035 4.315 4.350 -0.000 0.000 0.266 90 T C 1.699 176.346 174.700 -0.089 0.000 1.040 90 T CA 1.367 63.428 62.100 -0.065 0.000 1.141 90 T CB -0.462 68.396 68.868 -0.018 0.000 0.868 90 T HN 0.348 nan 8.240 nan 0.000 0.444 91 L N 0.521 121.714 121.223 -0.050 0.000 2.012 91 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 91 L C 2.148 178.904 176.870 -0.190 0.000 1.073 91 L CA 2.021 56.783 54.840 -0.129 0.000 0.748 91 L CB -0.574 41.389 42.059 -0.160 0.000 0.891 91 L HN 0.338 nan 8.230 nan 0.000 0.431 92 H N -1.999 117.051 119.070 -0.032 0.000 2.428 92 H HA -0.060 4.496 4.556 -0.000 0.000 0.296 92 H C 2.428 177.711 175.328 -0.075 0.000 1.062 92 H CA 1.435 57.507 56.048 0.041 0.000 1.350 92 H CB 0.111 30.056 29.762 0.306 0.000 1.403 92 H HN 0.429 nan 8.280 nan 0.000 0.533 93 S N 0.022 115.563 115.700 -0.265 0.000 2.341 93 S HA -0.078 4.392 4.470 -0.000 0.000 0.216 93 S C 1.762 176.162 174.600 -0.334 0.000 1.034 93 S CA 0.918 58.746 58.200 -0.620 0.000 0.964 93 S CB 0.110 62.479 63.200 -1.384 0.000 0.882 93 S HN 0.442 nan 8.310 nan 0.000 0.469 94 E N -0.142 119.874 120.200 -0.307 0.000 2.400 94 E HA 0.129 4.478 4.350 -0.000 0.000 0.195 94 E C 1.873 178.227 176.600 -0.411 0.000 1.012 94 E CA 0.386 56.644 56.400 -0.237 0.000 0.875 94 E CB 0.258 29.894 29.700 -0.106 0.000 0.859 94 E HN 0.358 nan 8.360 nan 0.000 0.498 95 K N -0.109 120.037 120.400 -0.424 0.000 2.262 95 K HA 0.181 4.501 4.320 -0.000 0.000 0.200 95 K C 1.652 177.963 176.600 -0.481 0.000 1.058 95 K CA 0.250 56.315 56.287 -0.370 0.000 0.974 95 K CB 0.498 32.882 32.500 -0.192 0.000 0.910 95 K HN -0.027 nan 8.250 nan 0.000 0.484 96 L N -0.069 120.911 121.223 -0.405 0.000 2.463 96 L HA 0.130 4.470 4.340 -0.000 0.000 0.219 96 L C -0.348 176.455 176.870 -0.113 0.000 1.088 96 L CA -0.031 54.675 54.840 -0.223 0.000 0.849 96 L CB -0.173 41.782 42.059 -0.173 0.000 1.012 96 L HN 0.322 nan 8.230 nan 0.000 0.468 97 H N -0.504 118.577 119.070 0.019 0.000 2.748 97 H HA -0.102 4.454 4.556 -0.000 0.000 0.322 97 H C -0.363 175.003 175.328 0.064 0.000 1.208 97 H CA 0.071 56.162 56.048 0.072 0.000 1.151 97 H CB -2.010 27.797 29.762 0.076 0.000 1.505 97 H HN 0.072 nan 8.280 nan 0.000 0.429 98 V N 1.504 121.442 119.914 0.040 0.000 2.432 98 V HA 0.030 4.150 4.120 -0.000 0.000 0.275 98 V C 1.024 176.991 176.094 -0.211 0.000 1.043 98 V CA -0.538 61.567 62.300 -0.325 0.000 0.925 98 V CB 1.878 33.420 31.823 -0.468 0.000 0.985 98 V HN 0.340 nan 8.190 nan 0.000 0.466 99 D N 8.424 128.718 120.400 -0.176 0.000 2.389 99 D HA 0.059 4.699 4.640 -0.000 0.000 0.263 99 D C -1.171 174.795 176.300 -0.556 0.000 1.255 99 D CA -1.686 52.174 54.000 -0.233 0.000 0.914 99 D CB 1.587 42.364 40.800 -0.038 0.000 1.116 99 D HN 0.262 nan 8.370 nan 0.000 0.502 100 P HA -0.152 nan 4.420 nan 0.000 0.223 100 P C 0.874 177.806 177.300 -0.613 0.000 1.144 100 P CA 0.740 63.230 63.100 -1.017 0.000 0.783 100 P CB 0.266 31.563 31.700 -0.671 0.000 0.771 101 D N 0.375 120.555 120.400 -0.366 0.000 2.218 101 D HA -0.172 4.468 4.640 -0.000 0.000 0.204 101 D C 1.499 177.704 176.300 -0.158 0.000 0.976 101 D CA 1.175 55.057 54.000 -0.197 0.000 0.853 101 D CB -0.754 39.962 40.800 -0.140 0.000 0.939 101 D HN 0.167 nan 8.370 nan 0.000 0.481 102 N N -1.186 117.380 118.700 -0.222 0.000 2.364 102 N HA -0.106 4.634 4.740 -0.000 0.000 0.183 102 N C 0.939 176.405 175.510 -0.075 0.000 1.022 102 N CA 0.384 53.365 53.050 -0.116 0.000 0.883 102 N CB -0.090 38.348 38.487 -0.081 0.000 0.965 102 N HN 0.153 nan 8.380 nan 0.000 0.438 103 F N 1.644 121.540 119.950 -0.090 0.000 2.171 103 F HA -0.068 4.459 4.527 0.000 0.000 0.300 103 F C 2.088 177.825 175.800 -0.104 0.000 1.090 103 F CA 0.858 58.786 58.000 -0.119 0.000 1.293 103 F CB -0.331 38.564 39.000 -0.175 0.000 1.013 103 F HN -0.026 nan 8.300 nan 0.000 0.486 104 K N 0.082 120.524 120.400 0.070 0.000 2.062 104 K HA -0.042 4.278 4.320 -0.000 0.000 0.205 104 K C 2.177 178.763 176.600 -0.024 0.000 1.051 104 K CA 0.942 57.232 56.287 0.004 0.000 0.941 104 K CB -0.608 31.878 32.500 -0.024 0.000 0.719 104 K HN 0.287 nan 8.250 nan 0.000 0.440 105 L N 0.834 121.999 121.223 -0.096 0.000 2.012 105 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 105 L C 2.548 179.428 176.870 0.018 0.000 1.073 105 L CA 0.836 55.541 54.840 -0.226 0.000 0.748 105 L CB -0.568 41.156 42.059 -0.558 0.000 0.891 105 L HN 0.130 nan 8.230 nan 0.000 0.431 106 L N -0.607 120.651 121.223 0.059 0.000 2.141 106 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 106 L C 2.548 179.474 176.870 0.093 0.000 1.094 106 L CA 1.510 56.418 54.840 0.112 0.000 0.763 106 L CB -0.378 41.764 42.059 0.138 0.000 0.908 106 L HN 0.062 nan 8.230 nan 0.000 0.437 107 S N -0.270 115.467 115.700 0.062 0.000 2.382 107 S HA -0.174 4.296 4.470 -0.000 0.000 0.228 107 S C 1.559 176.197 174.600 0.063 0.000 1.027 107 S CA 1.395 59.611 58.200 0.027 0.000 0.991 107 S CB -0.411 62.773 63.200 -0.027 0.000 0.823 107 S HN 0.533 nan 8.310 nan 0.000 0.469 108 D N 0.725 121.176 120.400 0.084 0.000 2.144 108 D HA -0.020 4.620 4.640 -0.000 0.000 0.200 108 D C 2.032 178.408 176.300 0.127 0.000 0.978 108 D CA 0.679 54.749 54.000 0.118 0.000 0.833 108 D CB -0.417 40.468 40.800 0.141 0.000 0.961 108 D HN 0.350 nan 8.370 nan 0.000 0.470 109 C N 0.321 119.701 119.300 0.134 0.000 2.446 109 C HA -0.024 4.436 4.460 -0.000 0.000 0.277 109 C C 2.818 177.843 174.990 0.058 0.000 1.275 109 C CA -0.073 58.999 59.018 0.090 0.000 1.727 109 C CB -0.920 26.878 27.740 0.097 0.000 2.010 109 C HN 0.324 nan 8.230 nan 0.000 0.486 110 I N 0.805 121.428 120.570 0.089 0.000 2.208 110 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 110 I C 2.567 178.778 176.117 0.157 0.000 1.097 110 I CA 1.762 63.127 61.300 0.108 0.000 1.363 110 I CB -0.716 37.379 38.000 0.158 0.000 1.051 110 I HN 0.312 nan 8.210 nan 0.000 0.413 111 T N 0.704 115.399 114.554 0.235 0.000 2.788 111 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 111 T C 1.852 176.526 174.700 -0.043 0.000 1.044 111 T CA 1.306 63.567 62.100 0.268 0.000 1.139 111 T CB -0.193 68.873 68.868 0.329 0.000 0.867 111 T HN 0.203 nan 8.240 nan 0.000 0.454 112 I N 0.381 120.938 120.570 -0.022 0.000 2.439 112 I HA -0.074 4.096 4.170 -0.000 0.000 0.251 112 I C 2.267 178.284 176.117 -0.167 0.000 1.139 112 I CA 0.625 61.870 61.300 -0.092 0.000 1.438 112 I CB -0.092 37.892 38.000 -0.028 0.000 1.085 112 I HN 0.072 nan 8.210 nan 0.000 0.427 113 V N 0.203 120.035 119.914 -0.136 0.000 2.379 113 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 113 V C 2.319 178.262 176.094 -0.251 0.000 1.044 113 V CA 1.267 63.472 62.300 -0.158 0.000 1.036 113 V CB -0.439 31.319 31.823 -0.108 0.000 0.664 113 V HN 0.344 nan 8.190 nan 0.000 0.453 114 L N 1.121 122.150 121.223 -0.323 0.000 2.079 114 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 114 L C 2.395 178.889 176.870 -0.628 0.000 1.081 114 L CA 2.376 56.938 54.840 -0.464 0.000 0.752 114 L CB -0.872 40.835 42.059 -0.587 0.000 0.896 114 L HN 0.238 nan 8.230 nan 0.000 0.433 115 A N -0.707 121.588 122.820 -0.874 0.000 1.930 115 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 115 A C 2.456 179.825 177.584 -0.358 0.000 1.175 115 A CA 1.594 53.093 52.037 -0.896 0.000 0.627 115 A CB -1.065 17.437 19.000 -0.830 0.000 0.815 115 A HN 0.556 nan 8.150 nan 0.000 0.443 116 A N -0.537 122.127 122.820 -0.261 0.000 1.902 116 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 116 A C 2.165 179.673 177.584 -0.126 0.000 1.181 116 A CA 1.935 53.882 52.037 -0.149 0.000 0.623 116 A CB -0.365 18.563 19.000 -0.120 0.000 0.818 116 A HN 0.302 nan 8.150 nan 0.000 0.443 117 K N -0.459 119.847 120.400 -0.157 0.000 2.025 117 K HA 0.026 4.346 4.320 -0.000 0.000 0.207 117 K C 1.901 178.437 176.600 -0.106 0.000 1.049 117 K CA 1.675 57.885 56.287 -0.129 0.000 0.933 117 K CB -0.366 32.039 32.500 -0.157 0.000 0.714 117 K HN 0.574 nan 8.250 nan 0.000 0.438 118 M N -0.567 118.957 119.600 -0.126 0.000 2.506 118 M HA 0.016 4.496 4.480 -0.000 0.000 0.260 118 M C 1.281 177.580 176.300 -0.002 0.000 1.104 118 M CA 0.649 55.916 55.300 -0.056 0.000 1.112 118 M CB -0.193 32.403 32.600 -0.007 0.000 1.401 118 M HN 0.291 nan 8.290 nan 0.000 0.473 119 G N 0.936 109.730 108.800 -0.011 0.000 2.652 119 G HA2 -0.443 3.517 3.960 -0.000 0.000 0.318 119 G HA3 -0.443 3.517 3.960 -0.000 0.000 0.318 119 G C 0.476 175.432 174.900 0.093 0.000 1.295 119 G CA 1.207 46.329 45.100 0.037 0.000 0.999 119 G HN 0.600 nan 8.290 nan 0.000 0.548 120 H N 1.315 120.400 119.070 0.025 0.000 2.460 120 H HA 0.110 4.666 4.556 -0.000 0.000 0.297 120 H C 2.764 178.113 175.328 0.035 0.000 1.103 120 H CA 2.791 58.856 56.048 0.028 0.000 1.292 120 H CB -0.515 29.251 29.762 0.008 0.000 1.376 120 H HN 0.841 nan 8.280 nan 0.000 0.531 121 A N -0.133 122.690 122.820 0.004 0.000 2.067 121 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 121 A C 1.018 178.579 177.584 -0.039 0.000 1.158 121 A CA 0.369 52.377 52.037 -0.049 0.000 0.661 121 A CB -0.770 18.225 19.000 -0.008 0.000 0.801 121 A HN 0.436 nan 8.150 nan 0.000 0.452 122 F N 3.043 122.903 119.950 -0.150 0.000 2.661 122 F HA 0.207 4.734 4.527 -0.000 0.000 0.356 122 F C 1.261 176.984 175.800 -0.127 0.000 1.244 122 F CA -0.160 57.765 58.000 -0.124 0.000 1.290 122 F CB -0.601 38.341 39.000 -0.096 0.000 1.677 122 F HN 0.188 nan 8.300 nan 0.000 0.649 123 T N -0.182 114.205 114.554 -0.278 0.000 2.726 123 T HA 0.406 4.756 4.350 -0.000 0.000 0.294 123 T C 1.552 176.085 174.700 -0.279 0.000 1.013 123 T CA -0.269 61.679 62.100 -0.254 0.000 0.996 123 T CB 1.166 69.904 68.868 -0.217 0.000 1.016 123 T HN 0.404 nan 8.240 nan 0.000 0.529 124 A N 0.600 123.321 122.820 -0.165 0.000 1.883 124 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 124 A C 2.321 179.819 177.584 -0.144 0.000 1.186 124 A CA 1.860 53.821 52.037 -0.128 0.000 0.624 124 A CB -1.169 17.794 19.000 -0.061 0.000 0.822 124 A HN 1.040 nan 8.150 nan 0.000 0.444 125 E N -0.750 119.377 120.200 -0.122 0.000 2.204 125 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 125 E C 1.501 178.029 176.600 -0.119 0.000 0.990 125 E CA 1.662 58.010 56.400 -0.087 0.000 0.821 125 E CB -0.581 29.083 29.700 -0.060 0.000 0.750 125 E HN 0.466 nan 8.360 nan 0.000 0.477 126 T N 0.593 115.002 114.554 -0.241 0.000 2.978 126 T HA -0.105 4.245 4.350 -0.000 0.000 0.262 126 T C 1.755 176.194 174.700 -0.435 0.000 1.063 126 T CA 0.978 62.890 62.100 -0.314 0.000 1.140 126 T CB 0.025 68.639 68.868 -0.424 0.000 0.886 126 T HN 0.245 nan 8.240 nan 0.000 0.470 127 Q N 0.705 120.144 119.800 -0.603 0.000 2.083 127 Q HA -0.055 4.285 4.340 -0.000 0.000 0.198 127 Q C 2.537 178.527 176.000 -0.016 0.000 0.969 127 Q CA 1.533 57.085 55.803 -0.419 0.000 0.838 127 Q CB -0.430 28.143 28.738 -0.275 0.000 0.900 127 Q HN 0.548 nan 8.270 nan 0.000 0.436 128 G N 0.416 109.199 108.800 -0.029 0.000 2.418 128 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 128 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 128 G C 1.447 176.422 174.900 0.124 0.000 1.158 128 G CA 0.930 46.059 45.100 0.048 0.000 0.771 128 G HN 0.485 nan 8.290 nan 0.000 0.545 129 A N 0.149 123.049 122.820 0.133 0.000 1.898 129 A HA 0.121 4.441 4.320 -0.000 0.000 0.216 129 A C 2.177 179.973 177.584 0.354 0.000 1.181 129 A CA 1.498 53.680 52.037 0.241 0.000 0.620 129 A CB -0.515 18.588 19.000 0.171 0.000 0.819 129 A HN 0.336 nan 8.150 nan 0.000 0.442 130 F N 0.769 120.806 119.950 0.145 0.000 2.146 130 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 130 F C 2.520 178.499 175.800 0.298 0.000 1.096 130 F CA 1.945 60.088 58.000 0.239 0.000 1.275 130 F CB -0.489 38.645 39.000 0.223 0.000 1.008 130 F HN 0.314 nan 8.300 nan 0.000 0.480 131 Q N -0.014 119.888 119.800 0.171 0.000 2.079 131 Q HA -0.224 4.116 4.340 -0.000 0.000 0.200 131 Q C 2.331 178.364 176.000 0.055 0.000 0.974 131 Q CA 1.519 57.348 55.803 0.043 0.000 0.840 131 Q CB -0.344 28.451 28.738 0.096 0.000 0.898 131 Q HN 0.393 nan 8.270 nan 0.000 0.430 132 K N 0.449 120.937 120.400 0.147 0.000 2.044 132 K HA -0.219 4.100 4.320 -0.000 0.000 0.210 132 K C 1.962 178.737 176.600 0.291 0.000 1.049 132 K CA 1.506 57.894 56.287 0.168 0.000 0.927 132 K CB -0.246 32.382 32.500 0.213 0.000 0.713 132 K HN 0.107 nan 8.250 nan 0.000 0.443 133 F N 1.596 121.737 119.950 0.318 0.000 2.095 133 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 133 F C 1.830 177.676 175.800 0.076 0.000 1.104 133 F CA 1.370 59.566 58.000 0.326 0.000 1.232 133 F CB -0.282 38.831 39.000 0.189 0.000 0.987 133 F HN -0.010 nan 8.300 nan 0.000 0.475 134 L N -0.202 120.904 121.223 -0.195 0.000 2.056 134 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 134 L C 2.800 179.507 176.870 -0.273 0.000 1.078 134 L CA 1.137 55.760 54.840 -0.362 0.000 0.749 134 L CB -1.063 40.773 42.059 -0.372 0.000 0.901 134 L HN 0.288 nan 8.230 nan 0.000 0.433 135 A N -0.041 122.686 122.820 -0.155 0.000 1.902 135 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 135 A C 2.515 180.012 177.584 -0.145 0.000 1.181 135 A CA 1.766 53.730 52.037 -0.120 0.000 0.623 135 A CB -0.721 18.238 19.000 -0.068 0.000 0.818 135 A HN 0.426 nan 8.150 nan 0.000 0.443 136 A N -0.747 121.991 122.820 -0.135 0.000 1.908 136 A HA -0.055 4.264 4.320 -0.000 0.000 0.218 136 A C 2.243 179.701 177.584 -0.211 0.000 1.181 136 A CA 1.902 53.867 52.037 -0.120 0.000 0.627 136 A CB -0.945 18.056 19.000 0.000 0.000 0.818 136 A HN 0.421 nan 8.150 nan 0.000 0.445 137 V N -0.477 119.208 119.914 -0.381 0.000 2.515 137 V HA -0.183 3.937 4.120 -0.000 0.000 0.250 137 V C 2.561 178.337 176.094 -0.530 0.000 1.058 137 V CA 1.767 63.738 62.300 -0.549 0.000 1.064 137 V CB -0.301 31.089 31.823 -0.721 0.000 0.675 137 V HN 0.388 nan 8.190 nan 0.000 0.461 138 V N -0.937 118.754 119.914 -0.370 0.000 2.358 138 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 138 V C 2.603 178.577 176.094 -0.200 0.000 1.047 138 V CA 2.271 64.400 62.300 -0.284 0.000 1.035 138 V CB -0.630 31.113 31.823 -0.134 0.000 0.658 138 V HN 0.585 nan 8.190 nan 0.000 0.452 139 S N -0.188 115.421 115.700 -0.152 0.000 2.370 139 S HA -0.229 4.241 4.470 -0.000 0.000 0.226 139 S C 2.146 176.695 174.600 -0.085 0.000 1.033 139 S CA 1.711 59.858 58.200 -0.089 0.000 1.011 139 S CB -0.374 62.783 63.200 -0.071 0.000 0.852 139 S HN 0.634 nan 8.310 nan 0.000 0.457 140 A N 0.816 123.556 122.820 -0.135 0.000 1.972 140 A HA 0.050 4.370 4.320 -0.000 0.000 0.219 140 A C 2.162 179.677 177.584 -0.114 0.000 1.169 140 A CA 1.191 53.176 52.037 -0.086 0.000 0.635 140 A CB -0.631 18.335 19.000 -0.056 0.000 0.810 140 A HN 0.563 nan 8.150 nan 0.000 0.446 141 L N -1.052 119.985 121.223 -0.309 0.000 2.093 141 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 141 L C 2.280 179.193 176.870 0.073 0.000 1.085 141 L CA 1.022 55.630 54.840 -0.387 0.000 0.755 141 L CB -0.225 41.094 42.059 -1.233 0.000 0.904 141 L HN 0.495 nan 8.230 nan 0.000 0.435 142 G N -1.588 107.299 108.800 0.145 0.000 3.448 142 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.261 142 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.261 142 G C 1.321 176.366 174.900 0.243 0.000 1.173 142 G CA -0.316 44.967 45.100 0.304 0.000 0.835 142 G HN 0.068 nan 8.290 nan 0.000 0.534 143 K N 0.047 120.534 120.400 0.144 0.000 2.025 143 K HA -0.036 4.284 4.320 -0.000 0.000 0.207 143 K C 1.600 178.225 176.600 0.041 0.000 1.049 143 K CA 0.766 57.104 56.287 0.085 0.000 0.933 143 K CB 0.163 32.702 32.500 0.066 0.000 0.714 143 K HN 0.157 nan 8.250 nan 0.000 0.438 144 Q N 0.083 119.873 119.800 -0.016 0.000 2.329 144 Q HA 0.001 4.341 4.340 -0.000 0.000 0.208 144 Q C -0.723 174.819 176.000 -0.762 0.000 0.934 144 Q CA 0.355 56.001 55.803 -0.262 0.000 0.951 144 Q CB -0.241 28.426 28.738 -0.118 0.000 1.017 144 Q HN 0.235 nan 8.270 nan 0.000 0.490 145 Y N 1.753 121.752 120.300 -0.502 0.000 2.383 145 Y HA 0.181 4.731 4.550 -0.000 0.000 0.344 145 Y C 0.878 176.514 175.900 -0.439 0.000 0.986 145 Y CA -0.280 57.581 58.100 -0.399 0.000 1.175 145 Y CB 0.411 38.790 38.460 -0.134 0.000 1.152 145 Y HN 0.115 nan 8.280 nan 0.000 0.511 146 H N 0.000 119.147 119.070 0.128 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.103 56.048 0.091 0.000 1.023 146 H CB 0.000 29.796 29.762 0.057 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496