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 2h8f_1_B DATA FIRST_RESID 1 DATA SEQUENCE VEWTDKERSI ISDIFSHMDY DDIGPKALSR CLIVYPWTQR HFSGFGNLYN DATA SEQUENCE AEAIIGNANV AAHGIKVLHG LDRGVKNMDN IAATYADLST LHSEKLHVDP DATA SEQUENCE DNFKLLSDCI TIVLAAKMGH AFTAETQGAF QKFLAVVVSA 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 0.000 175.848 176.094 -0.410 0.000 1.182 1 V CA 0.000 62.055 62.300 -0.408 0.000 1.235 1 V CB 0.000 31.418 31.823 -0.676 0.000 1.184 2 E N 4.872 124.812 120.200 -0.433 0.000 2.165 2 E HA 0.369 4.715 4.350 -0.008 0.000 0.266 2 E C -1.603 174.812 176.600 -0.308 0.000 0.889 2 E CA -0.306 55.931 56.400 -0.273 0.000 0.756 2 E CB 1.748 31.372 29.700 -0.127 0.000 1.131 2 E HN 0.660 nan 8.360 nan 0.000 0.411 3 W N 1.946 123.264 121.300 0.031 0.000 2.417 3 W HA 0.171 4.826 4.660 -0.008 0.000 0.317 3 W C 1.010 177.546 176.519 0.027 0.000 1.121 3 W CA -0.644 56.722 57.345 0.036 0.000 1.208 3 W CB 1.224 30.711 29.460 0.046 0.000 1.253 3 W HN 0.329 nan 8.180 nan 0.000 0.533 4 T N -1.386 113.346 114.554 0.297 0.000 2.913 4 T HA 0.107 4.452 4.350 -0.008 0.000 0.287 4 T C 0.720 175.518 174.700 0.162 0.000 1.008 4 T CA -0.540 61.665 62.100 0.175 0.000 1.067 4 T CB 1.317 70.258 68.868 0.122 0.000 0.996 4 T HN 0.369 nan 8.240 nan 0.000 0.513 5 D N 0.500 120.961 120.400 0.102 0.000 2.149 5 D HA -0.086 4.549 4.640 -0.008 0.000 0.198 5 D C 1.851 178.183 176.300 0.053 0.000 0.990 5 D CA 1.174 55.214 54.000 0.067 0.000 0.839 5 D CB -0.135 40.693 40.800 0.047 0.000 0.948 5 D HN 0.582 nan 8.370 nan 0.000 0.460 6 K N 1.238 121.673 120.400 0.059 0.000 2.057 6 K HA -0.110 4.206 4.320 -0.008 0.000 0.207 6 K C 1.781 178.415 176.600 0.056 0.000 1.049 6 K CA 1.220 57.534 56.287 0.046 0.000 0.931 6 K CB -0.238 32.287 32.500 0.042 0.000 0.714 6 K HN 0.165 nan 8.250 nan 0.000 0.440 7 E N -0.237 120.027 120.200 0.106 0.000 2.077 7 E HA -0.163 4.182 4.350 -0.008 0.000 0.193 7 E C 2.137 178.739 176.600 0.004 0.000 0.989 7 E CA 1.157 57.635 56.400 0.129 0.000 0.800 7 E CB -0.075 29.835 29.700 0.351 0.000 0.746 7 E HN 0.237 nan 8.360 nan 0.000 0.452 8 R N 0.391 120.873 120.500 -0.030 0.000 2.091 8 R HA -0.113 4.222 4.340 -0.008 0.000 0.238 8 R C 2.543 178.787 176.300 -0.094 0.000 1.136 8 R CA 1.614 57.627 56.100 -0.146 0.000 0.959 8 R CB -0.232 30.012 30.300 -0.094 0.000 0.856 8 R HN 0.058 nan 8.270 nan 0.000 0.437 9 S N 0.901 116.582 115.700 -0.031 0.000 2.368 9 S HA -0.064 4.402 4.470 -0.008 0.000 0.224 9 S C 2.026 176.623 174.600 -0.005 0.000 1.029 9 S CA 0.958 59.150 58.200 -0.014 0.000 0.988 9 S CB -0.167 63.034 63.200 0.002 0.000 0.838 9 S HN 0.202 nan 8.310 nan 0.000 0.462 10 I N 1.568 122.139 120.570 0.001 0.000 2.226 10 I HA -0.159 4.006 4.170 -0.008 0.000 0.245 10 I C 1.986 178.120 176.117 0.029 0.000 1.100 10 I CA 0.915 62.223 61.300 0.013 0.000 1.374 10 I CB -0.329 37.684 38.000 0.022 0.000 1.057 10 I HN 0.242 nan 8.210 nan 0.000 0.413 11 I N 0.064 120.634 120.570 0.000 0.000 2.226 11 I HA -0.274 3.891 4.170 -0.008 0.000 0.245 11 I C 2.762 178.927 176.117 0.079 0.000 1.100 11 I CA 1.558 62.867 61.300 0.014 0.000 1.374 11 I CB -1.241 36.608 38.000 -0.252 0.000 1.057 11 I HN 0.242 nan 8.210 nan 0.000 0.413 12 S N 0.355 116.049 115.700 -0.009 0.000 2.383 12 S HA -0.204 4.262 4.470 -0.008 0.000 0.227 12 S C 1.820 176.467 174.600 0.077 0.000 1.026 12 S CA 1.627 59.838 58.200 0.018 0.000 0.981 12 S CB -0.170 63.011 63.200 -0.032 0.000 0.818 12 S HN 0.424 nan 8.310 nan 0.000 0.472 13 D N 1.258 121.702 120.400 0.073 0.000 2.078 13 D HA -0.070 4.565 4.640 -0.008 0.000 0.193 13 D C 1.888 178.283 176.300 0.159 0.000 0.990 13 D CA 1.613 55.691 54.000 0.131 0.000 0.827 13 D CB -0.549 40.306 40.800 0.091 0.000 0.975 13 D HN 0.510 nan 8.370 nan 0.000 0.451 14 I N -0.482 120.115 120.570 0.045 0.000 2.194 14 I HA -0.299 3.867 4.170 -0.008 0.000 0.246 14 I C 2.088 178.078 176.117 -0.212 0.000 1.093 14 I CA 0.992 62.220 61.300 -0.121 0.000 1.355 14 I CB -0.312 37.540 38.000 -0.246 0.000 1.046 14 I HN 0.014 nan 8.210 nan 0.000 0.413 15 F N 0.450 120.379 119.950 -0.035 0.000 2.367 15 F HA -0.141 4.381 4.527 -0.008 0.000 0.298 15 F C 2.849 178.649 175.800 -0.001 0.000 1.094 15 F CA 1.244 59.222 58.000 -0.036 0.000 1.409 15 F CB -0.443 38.546 39.000 -0.019 0.000 1.064 15 F HN 0.096 nan 8.300 nan 0.000 0.528 16 S N -1.276 114.484 115.700 0.100 0.000 2.447 16 S HA -0.160 4.306 4.470 -0.008 0.000 0.233 16 S C 1.579 176.056 174.600 -0.205 0.000 1.006 16 S CA 1.140 59.311 58.200 -0.049 0.000 0.957 16 S CB -0.596 62.532 63.200 -0.120 0.000 0.773 16 S HN 0.455 nan 8.310 nan 0.000 0.507 17 H N -0.439 118.617 119.070 -0.024 0.000 2.622 17 H HA 0.370 4.922 4.556 -0.008 0.000 0.269 17 H C 0.401 175.666 175.328 -0.105 0.000 0.977 17 H CA 0.013 56.029 56.048 -0.054 0.000 1.179 17 H CB 0.023 29.738 29.762 -0.078 0.000 1.458 17 H HN 0.454 nan 8.280 nan 0.000 0.531 18 M N 2.454 121.996 119.600 -0.098 0.000 2.252 18 M HA -0.028 4.447 4.480 -0.008 0.000 0.348 18 M C -0.161 176.040 176.300 -0.165 0.000 1.334 18 M CA 0.123 55.246 55.300 -0.295 0.000 1.071 18 M CB 0.418 32.607 32.600 -0.684 0.000 1.763 18 M HN -0.134 nan 8.290 nan 0.000 0.452 19 D N 4.241 124.556 120.400 -0.142 0.000 2.441 19 D HA 0.082 4.717 4.640 -0.008 0.000 0.221 19 D C -0.069 176.216 176.300 -0.024 0.000 1.156 19 D CA 0.087 54.077 54.000 -0.017 0.000 0.896 19 D CB 0.086 40.879 40.800 -0.012 0.000 1.028 19 D HN 0.656 nan 8.370 nan 0.000 0.509 20 Y N 1.394 121.670 120.300 -0.040 0.000 2.293 20 Y HA -0.099 4.447 4.550 -0.008 0.000 0.291 20 Y C 1.834 177.722 175.900 -0.020 0.000 1.137 20 Y CA 0.755 58.809 58.100 -0.078 0.000 1.202 20 Y CB 0.104 38.450 38.460 -0.191 0.000 0.990 20 Y HN 0.367 nan 8.280 nan 0.000 0.537 21 D N -0.599 119.910 120.400 0.183 0.000 2.348 21 D HA -0.116 4.519 4.640 -0.008 0.000 0.216 21 D C 1.439 177.773 176.300 0.056 0.000 0.970 21 D CA 1.184 55.252 54.000 0.113 0.000 0.889 21 D CB -0.085 40.773 40.800 0.095 0.000 0.912 21 D HN 0.479 nan 8.370 nan 0.000 0.524 22 D N -0.637 119.780 120.400 0.028 0.000 2.566 22 D HA -0.026 4.609 4.640 -0.008 0.000 0.253 22 D C 1.968 178.252 176.300 -0.028 0.000 0.992 22 D CA 0.086 54.082 54.000 -0.007 0.000 0.940 22 D CB 0.305 41.091 40.800 -0.024 0.000 1.095 22 D HN -0.169 nan 8.370 nan 0.000 0.480 23 I N 1.197 121.732 120.570 -0.058 0.000 2.315 23 I HA -0.013 4.153 4.170 -0.008 0.000 0.248 23 I C 2.457 178.553 176.117 -0.035 0.000 1.117 23 I CA 1.413 62.662 61.300 -0.085 0.000 1.404 23 I CB -1.575 36.323 38.000 -0.170 0.000 1.071 23 I HN 0.188 nan 8.210 nan 0.000 0.419 24 G N 2.019 110.822 108.800 0.005 0.000 2.414 24 G HA2 -0.157 3.798 3.960 -0.008 0.000 0.215 24 G HA3 -0.157 3.798 3.960 -0.008 0.000 0.215 24 G C -0.481 174.443 174.900 0.041 0.000 1.188 24 G CA 0.556 45.684 45.100 0.046 0.000 0.783 24 G HN 0.309 nan 8.290 nan 0.000 0.537 25 P HA 0.034 nan 4.420 nan 0.000 0.217 25 P C 1.734 179.038 177.300 0.006 0.000 1.151 25 P CA 1.165 64.280 63.100 0.025 0.000 0.828 25 P CB 0.049 31.761 31.700 0.019 0.000 0.788 26 K N -0.367 120.029 120.400 -0.008 0.000 2.057 26 K HA -0.089 4.226 4.320 -0.008 0.000 0.207 26 K C 2.132 178.723 176.600 -0.015 0.000 1.049 26 K CA 1.606 57.880 56.287 -0.022 0.000 0.931 26 K CB -0.637 31.840 32.500 -0.039 0.000 0.714 26 K HN 0.043 nan 8.250 nan 0.000 0.440 27 A N 1.036 123.855 122.820 -0.002 0.000 1.897 27 A HA -0.110 4.205 4.320 -0.008 0.000 0.215 27 A C 2.062 179.666 177.584 0.033 0.000 1.181 27 A CA 0.985 53.033 52.037 0.018 0.000 0.620 27 A CB -0.400 18.622 19.000 0.038 0.000 0.821 27 A HN 0.212 nan 8.150 nan 0.000 0.443 28 L N -0.277 120.968 121.223 0.036 0.000 2.072 28 L HA -0.027 4.309 4.340 -0.008 0.000 0.205 28 L C 2.505 179.374 176.870 -0.001 0.000 1.079 28 L CA 2.345 57.207 54.840 0.036 0.000 0.752 28 L CB -0.625 41.461 42.059 0.044 0.000 0.906 28 L HN 0.272 nan 8.230 nan 0.000 0.436 29 S N -0.379 115.313 115.700 -0.013 0.000 2.370 29 S HA -0.252 4.214 4.470 -0.008 0.000 0.226 29 S C 2.088 176.662 174.600 -0.043 0.000 1.033 29 S CA 1.619 59.800 58.200 -0.032 0.000 1.011 29 S CB -0.409 62.772 63.200 -0.031 0.000 0.852 29 S HN 0.441 nan 8.310 nan 0.000 0.457 30 R N 0.184 120.662 120.500 -0.038 0.000 2.091 30 R HA -0.146 4.190 4.340 -0.008 0.000 0.238 30 R C 2.686 178.945 176.300 -0.068 0.000 1.136 30 R CA 1.707 57.772 56.100 -0.059 0.000 0.959 30 R CB -0.805 29.469 30.300 -0.044 0.000 0.856 30 R HN 0.501 nan 8.270 nan 0.000 0.437 31 C N 0.521 119.818 119.300 -0.005 0.000 2.413 31 C HA -0.050 4.405 4.460 -0.008 0.000 0.276 31 C C 2.492 177.460 174.990 -0.037 0.000 1.236 31 C CA 0.794 59.840 59.018 0.046 0.000 1.735 31 C CB -1.052 26.753 27.740 0.109 0.000 2.031 31 C HN 0.583 nan 8.230 nan 0.000 0.474 32 L N 0.127 121.325 121.223 -0.041 0.000 2.265 32 L HA -0.089 4.246 4.340 -0.008 0.000 0.215 32 L C 2.269 179.075 176.870 -0.106 0.000 1.117 32 L CA 1.330 56.134 54.840 -0.060 0.000 0.782 32 L CB -0.505 41.534 42.059 -0.033 0.000 0.914 32 L HN 0.422 nan 8.230 nan 0.000 0.441 33 I N -1.517 118.978 120.570 -0.125 0.000 2.628 33 I HA -0.121 4.044 4.170 -0.008 0.000 0.255 33 I C 2.182 178.168 176.117 -0.219 0.000 1.119 33 I CA 0.371 61.589 61.300 -0.136 0.000 1.448 33 I CB 0.211 38.145 38.000 -0.110 0.000 1.133 33 I HN -0.071 nan 8.210 nan 0.000 0.438 34 V N -0.348 119.361 119.914 -0.341 0.000 2.788 34 V HA -0.137 3.978 4.120 -0.008 0.000 0.251 34 V C 0.116 175.702 176.094 -0.846 0.000 1.068 34 V CA 1.199 63.136 62.300 -0.605 0.000 1.090 34 V CB -0.456 30.902 31.823 -0.775 0.000 0.710 34 V HN 0.324 nan 8.190 nan 0.000 0.467 35 Y N -0.960 119.076 120.300 -0.440 0.000 2.511 35 Y HA 0.396 4.938 4.550 -0.014 0.000 0.356 35 Y C -2.040 173.223 175.900 -1.061 0.000 1.002 35 Y CA -3.055 54.396 58.100 -1.082 0.000 1.127 35 Y CB 0.404 38.272 38.460 -0.986 0.000 1.137 35 Y HN 0.202 nan 8.280 nan 0.000 0.652 36 P HA -0.156 nan 4.420 nan 0.000 0.222 36 P C 1.251 178.512 177.300 -0.064 0.000 1.147 36 P CA 1.492 64.492 63.100 -0.167 0.000 0.790 36 P CB -0.080 31.617 31.700 -0.006 0.000 0.780 37 W N -0.074 121.278 121.300 0.088 0.000 2.468 37 W HA -0.096 4.567 4.660 0.005 0.000 0.262 37 W C 1.418 177.966 176.519 0.048 0.000 1.241 37 W CA 1.406 58.778 57.345 0.044 0.000 1.232 37 W CB -2.494 26.986 29.460 0.032 0.000 1.124 37 W HN -0.064 nan 8.180 nan 0.000 0.597 38 T N -1.604 112.829 114.554 -0.202 0.000 3.051 38 T HA -0.146 4.200 4.350 -0.008 0.000 0.269 38 T C 1.454 176.257 174.700 0.173 0.000 1.127 38 T CA 1.345 63.466 62.100 0.035 0.000 1.107 38 T CB -0.514 68.345 68.868 -0.014 0.000 0.898 38 T HN 0.484 nan 8.240 nan 0.000 0.517 39 Q N 0.459 120.324 119.800 0.107 0.000 2.437 39 Q HA 0.037 4.372 4.340 -0.008 0.000 0.210 39 Q C 2.372 178.350 176.000 -0.036 0.000 0.972 39 Q CA 0.459 56.356 55.803 0.157 0.000 0.903 39 Q CB -0.266 28.526 28.738 0.090 0.000 0.967 39 Q HN 0.604 nan 8.270 nan 0.000 0.486 40 R N 0.604 120.989 120.500 -0.191 0.000 2.119 40 R HA -0.212 4.123 4.340 -0.008 0.000 0.246 40 R C 1.381 177.293 176.300 -0.645 0.000 1.146 40 R CA 1.639 57.482 56.100 -0.429 0.000 0.962 40 R CB -0.091 29.875 30.300 -0.557 0.000 0.863 40 R HN 0.454 nan 8.270 nan 0.000 0.442 41 H N -1.547 117.232 119.070 -0.484 0.000 2.551 41 H HA -0.020 4.531 4.556 -0.009 0.000 0.266 41 H C 0.333 175.123 175.328 -0.896 0.000 0.977 41 H CA 0.644 56.244 56.048 -0.746 0.000 1.163 41 H CB 0.246 29.317 29.762 -1.151 0.000 1.381 41 H HN 0.242 nan 8.280 nan 0.000 0.581 42 F N 0.706 120.494 119.950 -0.271 0.000 2.708 42 F HA 0.120 4.642 4.527 -0.009 0.000 0.300 42 F C 1.970 177.630 175.800 -0.234 0.000 1.118 42 F CA -0.312 57.346 58.000 -0.570 0.000 1.307 42 F CB 0.127 38.654 39.000 -0.787 0.000 0.986 42 F HN 0.002 nan 8.300 nan 0.000 0.522 43 S N -0.626 115.078 115.700 0.007 0.000 2.440 43 S HA -0.126 4.339 4.470 -0.008 0.000 0.238 43 S C 1.981 176.667 174.600 0.143 0.000 1.010 43 S CA 1.274 59.515 58.200 0.068 0.000 0.972 43 S CB -0.602 62.613 63.200 0.024 0.000 0.774 43 S HN 0.401 nan 8.310 nan 0.000 0.501 44 G N -0.889 108.039 108.800 0.213 0.000 3.434 44 G HA2 0.389 4.344 3.960 -0.008 0.000 0.258 44 G HA3 0.389 4.344 3.960 -0.008 0.000 0.258 44 G C 0.276 175.435 174.900 0.432 0.000 1.128 44 G CA -0.398 44.863 45.100 0.268 0.000 0.792 44 G HN 0.436 nan 8.290 nan 0.000 0.539 45 F N 1.276 121.283 119.950 0.095 0.000 2.811 45 F HA 0.312 4.836 4.527 -0.006 0.000 0.301 45 F C 1.883 177.710 175.800 0.046 0.000 1.151 45 F CA -0.027 58.013 58.000 0.066 0.000 1.412 45 F CB 0.085 39.124 39.000 0.064 0.000 1.113 45 F HN 0.329 nan 8.300 nan 0.000 0.579 46 G N 0.244 109.179 108.800 0.225 0.000 2.488 46 G HA2 -0.267 3.688 3.960 -0.008 0.000 0.237 46 G HA3 -0.267 3.688 3.960 -0.008 0.000 0.237 46 G C -0.194 174.789 174.900 0.139 0.000 1.209 46 G CA -0.574 44.612 45.100 0.143 0.000 0.929 46 G HN 0.134 nan 8.290 nan 0.000 0.578 47 N N 1.331 120.090 118.700 0.097 0.000 2.470 47 N HA 0.526 5.262 4.740 -0.008 0.000 0.268 47 N C 0.803 176.296 175.510 -0.029 0.000 1.136 47 N CA 0.138 53.231 53.050 0.072 0.000 0.961 47 N CB 0.718 39.224 38.487 0.032 0.000 1.067 47 N HN 0.514 nan 8.380 nan 0.000 0.468 48 L N 2.816 124.024 121.223 -0.025 0.000 3.429 48 L HA 0.142 4.478 4.340 -0.008 0.000 0.311 48 L C 0.390 177.226 176.870 -0.056 0.000 1.274 48 L CA -0.214 54.598 54.840 -0.046 0.000 1.037 48 L CB -0.035 42.053 42.059 0.048 0.000 1.433 48 L HN 0.520 nan 8.230 nan 0.000 0.614 49 Y N -0.608 119.710 120.300 0.029 0.000 2.529 49 Y HA 0.303 4.847 4.550 -0.009 0.000 0.290 49 Y C 0.780 176.690 175.900 0.016 0.000 1.177 49 Y CA -0.652 57.462 58.100 0.023 0.000 1.305 49 Y CB -0.462 38.011 38.460 0.022 0.000 1.047 49 Y HN 0.374 nan 8.280 nan 0.000 0.522 50 N N -0.658 117.954 118.700 -0.147 0.000 3.020 50 N HA 0.384 5.119 4.740 -0.008 0.000 0.248 50 N C 0.392 175.835 175.510 -0.112 0.000 1.480 50 N CA -0.371 52.647 53.050 -0.052 0.000 0.874 50 N CB 0.855 39.371 38.487 0.050 0.000 1.433 50 N HN -0.002 nan 8.380 nan 0.000 0.530 51 A N -0.095 122.685 122.820 -0.066 0.000 1.933 51 A HA -0.172 4.143 4.320 -0.008 0.000 0.218 51 A C 1.693 179.228 177.584 -0.082 0.000 1.175 51 A CA 1.917 53.912 52.037 -0.069 0.000 0.628 51 A CB -0.964 18.006 19.000 -0.051 0.000 0.814 51 A HN 0.845 nan 8.150 nan 0.000 0.444 52 E N 0.312 120.462 120.200 -0.083 0.000 2.110 52 E HA -0.133 4.212 4.350 -0.008 0.000 0.193 52 E C 2.043 178.574 176.600 -0.115 0.000 0.988 52 E CA 1.191 57.543 56.400 -0.079 0.000 0.804 52 E CB -0.305 29.361 29.700 -0.057 0.000 0.745 52 E HN 0.476 nan 8.360 nan 0.000 0.458 53 A N 1.418 124.117 122.820 -0.202 0.000 1.898 53 A HA -0.102 4.213 4.320 -0.008 0.000 0.216 53 A C 2.245 179.731 177.584 -0.163 0.000 1.181 53 A CA 1.283 53.162 52.037 -0.264 0.000 0.620 53 A CB -0.577 18.076 19.000 -0.577 0.000 0.819 53 A HN 0.337 nan 8.150 nan 0.000 0.442 54 I N -0.268 120.218 120.570 -0.140 0.000 2.179 54 I HA -0.258 3.908 4.170 -0.008 0.000 0.242 54 I C 2.227 178.311 176.117 -0.056 0.000 1.088 54 I CA 1.368 62.620 61.300 -0.079 0.000 1.357 54 I CB -0.344 37.613 38.000 -0.071 0.000 1.051 54 I HN 0.288 nan 8.210 nan 0.000 0.409 55 I N 0.658 121.192 120.570 -0.060 0.000 2.361 55 I HA -0.185 3.980 4.170 -0.008 0.000 0.251 55 I C 2.222 178.316 176.117 -0.039 0.000 1.133 55 I CA 1.481 62.754 61.300 -0.044 0.000 1.413 55 I CB -0.624 37.350 38.000 -0.044 0.000 1.073 55 I HN 0.256 nan 8.210 nan 0.000 0.424 56 G N 0.333 109.104 108.800 -0.048 0.000 3.233 56 G HA2 -0.067 3.888 3.960 -0.008 0.000 0.227 56 G HA3 -0.067 3.888 3.960 -0.008 0.000 0.227 56 G C 0.416 175.296 174.900 -0.032 0.000 1.175 56 G CA -0.219 44.859 45.100 -0.038 0.000 0.781 56 G HN 0.193 nan 8.290 nan 0.000 0.542 57 N N 1.143 119.825 118.700 -0.030 0.000 2.420 57 N HA 0.339 5.075 4.740 -0.008 0.000 0.249 57 N C 1.272 176.771 175.510 -0.018 0.000 1.033 57 N CA 0.123 53.162 53.050 -0.018 0.000 0.944 57 N CB 1.621 40.108 38.487 -0.000 0.000 1.113 57 N HN -0.024 nan 8.380 nan 0.000 0.502 58 A N 4.376 127.177 122.820 -0.032 0.000 2.066 58 A HA -0.102 4.213 4.320 -0.008 0.000 0.218 58 A C 1.716 179.252 177.584 -0.081 0.000 1.157 58 A CA 0.805 52.817 52.037 -0.042 0.000 0.670 58 A CB -0.107 18.869 19.000 -0.040 0.000 0.804 58 A HN 0.717 nan 8.150 nan 0.000 0.453 59 N N 0.294 118.903 118.700 -0.152 0.000 2.171 59 N HA -0.101 4.634 4.740 -0.008 0.000 0.184 59 N C 1.690 177.064 175.510 -0.226 0.000 1.021 59 N CA 1.521 54.343 53.050 -0.381 0.000 0.854 59 N CB -0.494 37.527 38.487 -0.777 0.000 0.994 59 N HN 0.262 nan 8.380 nan 0.000 0.426 60 V N 1.871 121.807 119.914 0.035 0.000 2.407 60 V HA -0.187 3.928 4.120 -0.008 0.000 0.248 60 V C 2.480 178.626 176.094 0.087 0.000 1.055 60 V CA 1.717 64.108 62.300 0.151 0.000 1.049 60 V CB -0.951 30.916 31.823 0.073 0.000 0.662 60 V HN 0.274 nan 8.190 nan 0.000 0.455 61 A N 0.176 123.017 122.820 0.035 0.000 1.883 61 A HA -0.164 4.152 4.320 -0.008 0.000 0.217 61 A C 2.462 180.081 177.584 0.058 0.000 1.186 61 A CA 2.207 54.266 52.037 0.037 0.000 0.624 61 A CB -0.898 18.111 19.000 0.014 0.000 0.822 61 A HN 0.582 nan 8.150 nan 0.000 0.444 62 A N -1.221 121.622 122.820 0.038 0.000 1.940 62 A HA -0.228 4.087 4.320 -0.008 0.000 0.219 62 A C 2.053 179.712 177.584 0.124 0.000 1.176 62 A CA 2.266 54.335 52.037 0.054 0.000 0.631 62 A CB -0.819 18.180 19.000 -0.001 0.000 0.814 62 A HN 0.775 nan 8.150 nan 0.000 0.446 63 H N -0.794 118.323 119.070 0.077 0.000 2.436 63 H HA 0.114 4.665 4.556 -0.008 0.000 0.294 63 H C 2.143 177.555 175.328 0.141 0.000 1.048 63 H CA 1.335 57.482 56.048 0.165 0.000 1.353 63 H CB -0.441 29.506 29.762 0.310 0.000 1.414 63 H HN 0.341 nan 8.280 nan 0.000 0.536 64 G N 0.750 109.626 108.800 0.127 0.000 2.476 64 G HA2 -0.265 3.690 3.960 -0.008 0.000 0.218 64 G HA3 -0.265 3.690 3.960 -0.008 0.000 0.218 64 G C 1.710 176.655 174.900 0.075 0.000 1.164 64 G CA 1.226 46.372 45.100 0.077 0.000 0.768 64 G HN 0.465 nan 8.290 nan 0.000 0.560 65 I N 0.211 120.840 120.570 0.099 0.000 2.252 65 I HA -0.114 4.052 4.170 -0.008 0.000 0.245 65 I C 2.708 178.942 176.117 0.195 0.000 1.102 65 I CA 1.323 62.720 61.300 0.162 0.000 1.385 65 I CB -0.197 37.901 38.000 0.164 0.000 1.064 65 I HN 0.147 nan 8.210 nan 0.000 0.414 66 K N 0.981 121.441 120.400 0.100 0.000 2.002 66 K HA -0.167 4.148 4.320 -0.008 0.000 0.209 66 K C 2.125 178.762 176.600 0.061 0.000 1.048 66 K CA 1.575 57.904 56.287 0.069 0.000 0.930 66 K CB -0.032 32.457 32.500 -0.019 0.000 0.714 66 K HN 0.081 nan 8.250 nan 0.000 0.438 67 V N 1.626 121.507 119.914 -0.056 0.000 2.392 67 V HA -0.254 3.862 4.120 -0.008 0.000 0.249 67 V C 2.293 178.471 176.094 0.140 0.000 1.059 67 V CA 1.515 63.835 62.300 0.033 0.000 1.051 67 V CB -0.401 31.424 31.823 0.004 0.000 0.658 67 V HN 0.345 nan 8.190 nan 0.000 0.455 68 L N -0.668 120.656 121.223 0.169 0.000 2.056 68 L HA -0.128 4.207 4.340 -0.008 0.000 0.207 68 L C 2.463 179.548 176.870 0.358 0.000 1.078 68 L CA 1.948 56.934 54.840 0.244 0.000 0.749 68 L CB -0.894 41.282 42.059 0.196 0.000 0.901 68 L HN 0.350 nan 8.230 nan 0.000 0.433 69 H N -0.712 118.570 119.070 0.354 0.000 2.518 69 H HA 0.006 4.558 4.556 -0.008 0.000 0.289 69 H C 1.953 177.378 175.328 0.162 0.000 1.051 69 H CA 0.969 57.135 56.048 0.196 0.000 1.280 69 H CB -0.293 29.438 29.762 -0.052 0.000 1.380 69 H HN 0.500 nan 8.280 nan 0.000 0.566 70 G N 0.233 109.194 108.800 0.268 0.000 2.598 70 G HA2 -0.109 3.847 3.960 -0.008 0.000 0.215 70 G HA3 -0.109 3.847 3.960 -0.008 0.000 0.215 70 G C 1.745 176.823 174.900 0.296 0.000 1.131 70 G CA -0.062 45.176 45.100 0.231 0.000 0.785 70 G HN 0.310 nan 8.290 nan 0.000 0.539 71 L N 0.337 121.743 121.223 0.305 0.000 2.376 71 L HA 0.020 4.356 4.340 -0.008 0.000 0.219 71 L C 1.983 178.970 176.870 0.195 0.000 1.133 71 L CA 0.404 55.433 54.840 0.315 0.000 0.816 71 L CB -0.184 42.116 42.059 0.402 0.000 0.933 71 L HN 0.039 nan 8.230 nan 0.000 0.449 72 D N 0.698 121.192 120.400 0.157 0.000 2.144 72 D HA -0.177 4.458 4.640 -0.008 0.000 0.199 72 D C 2.205 178.506 176.300 0.001 0.000 0.984 72 D CA 1.059 55.081 54.000 0.036 0.000 0.834 72 D CB -0.149 40.725 40.800 0.124 0.000 0.955 72 D HN 0.431 nan 8.370 nan 0.000 0.465 73 R N 0.592 121.101 120.500 0.014 0.000 2.120 73 R HA -0.037 4.298 4.340 -0.008 0.000 0.234 73 R C 2.159 178.459 176.300 0.000 0.000 1.123 73 R CA 1.606 57.667 56.100 -0.064 0.000 0.975 73 R CB -0.876 29.295 30.300 -0.215 0.000 0.866 73 R HN 0.148 nan 8.270 nan 0.000 0.446 74 G N 1.017 109.941 108.800 0.207 0.000 2.430 74 G HA2 -0.085 3.870 3.960 -0.008 0.000 0.216 74 G HA3 -0.085 3.870 3.960 -0.008 0.000 0.216 74 G C 1.483 176.529 174.900 0.243 0.000 1.146 74 G CA 0.404 45.720 45.100 0.361 0.000 0.793 74 G HN 0.153 nan 8.290 nan 0.000 0.537 75 V N 0.635 120.556 119.914 0.011 0.000 2.469 75 V HA -0.168 3.947 4.120 -0.008 0.000 0.251 75 V C 2.560 178.560 176.094 -0.156 0.000 1.064 75 V CA 2.028 64.147 62.300 -0.302 0.000 1.066 75 V CB -0.293 31.195 31.823 -0.557 0.000 0.667 75 V HN 0.353 nan 8.190 nan 0.000 0.461 76 K N -0.201 120.151 120.400 -0.080 0.000 2.426 76 K HA 0.122 4.438 4.320 -0.008 0.000 0.193 76 K C 0.497 177.079 176.600 -0.030 0.000 1.028 76 K CA 0.242 56.494 56.287 -0.058 0.000 1.047 76 K CB 0.171 32.642 32.500 -0.048 0.000 0.821 76 K HN 0.422 nan 8.250 nan 0.000 0.513 77 N N 0.500 119.201 118.700 0.002 0.000 2.622 77 N HA 0.150 4.885 4.740 -0.008 0.000 0.304 77 N C 0.271 175.835 175.510 0.090 0.000 1.844 77 N CA 0.016 53.086 53.050 0.033 0.000 0.886 77 N CB 0.758 39.258 38.487 0.020 0.000 1.366 77 N HN 0.059 nan 8.380 nan 0.000 0.491 78 M N -0.248 119.383 119.600 0.052 0.000 2.279 78 M HA -0.077 4.398 4.480 -0.008 0.000 0.264 78 M C 0.335 176.836 176.300 0.336 0.000 1.062 78 M CA 1.469 56.824 55.300 0.091 0.000 1.099 78 M CB 0.132 32.562 32.600 -0.283 0.000 1.394 78 M HN 0.019 nan 8.290 nan 0.000 0.426 79 D N -0.642 119.901 120.400 0.238 0.000 2.340 79 D HA 0.044 4.679 4.640 -0.008 0.000 0.217 79 D C 0.223 176.616 176.300 0.156 0.000 1.081 79 D CA 0.437 54.581 54.000 0.239 0.000 0.842 79 D CB -0.040 40.864 40.800 0.174 0.000 0.934 79 D HN 0.229 nan 8.370 nan 0.000 0.511 80 N N 0.343 119.127 118.700 0.141 0.000 2.536 80 N HA 0.187 4.922 4.740 -0.008 0.000 0.286 80 N C 1.037 176.616 175.510 0.115 0.000 1.577 80 N CA -0.068 53.042 53.050 0.099 0.000 0.883 80 N CB 0.279 38.803 38.487 0.062 0.000 1.390 80 N HN -0.039 nan 8.380 nan 0.000 0.491 81 I N -0.231 120.439 120.570 0.166 0.000 2.252 81 I HA -0.147 4.018 4.170 -0.008 0.000 0.245 81 I C 2.237 178.487 176.117 0.221 0.000 1.102 81 I CA 1.069 62.503 61.300 0.224 0.000 1.385 81 I CB -0.111 38.019 38.000 0.217 0.000 1.064 81 I HN 0.239 nan 8.210 nan 0.000 0.414 82 A N 0.906 123.801 122.820 0.126 0.000 1.908 82 A HA -0.197 4.119 4.320 -0.008 0.000 0.218 82 A C 2.537 180.184 177.584 0.105 0.000 1.181 82 A CA 2.004 54.102 52.037 0.102 0.000 0.627 82 A CB -0.836 18.198 19.000 0.056 0.000 0.818 82 A HN 0.432 nan 8.150 nan 0.000 0.445 83 A N -1.315 121.551 122.820 0.076 0.000 1.930 83 A HA -0.050 4.265 4.320 -0.008 0.000 0.217 83 A C 2.263 179.863 177.584 0.026 0.000 1.175 83 A CA 2.156 54.222 52.037 0.048 0.000 0.627 83 A CB -1.181 17.839 19.000 0.033 0.000 0.815 83 A HN 0.420 nan 8.150 nan 0.000 0.443 84 T N -1.347 113.216 114.554 0.014 0.000 2.833 84 T HA -0.128 4.217 4.350 -0.008 0.000 0.269 84 T C 1.177 175.737 174.700 -0.234 0.000 1.054 84 T CA 1.534 63.563 62.100 -0.118 0.000 1.135 84 T CB -0.384 68.391 68.868 -0.155 0.000 0.869 84 T HN 0.605 nan 8.240 nan 0.000 0.466 85 Y N 0.452 120.741 120.300 -0.018 0.000 2.461 85 Y HA 0.482 5.028 4.550 -0.006 0.000 0.277 85 Y C 2.141 178.034 175.900 -0.012 0.000 1.182 85 Y CA -0.423 57.658 58.100 -0.033 0.000 1.276 85 Y CB -0.323 38.086 38.460 -0.084 0.000 1.087 85 Y HN 0.168 nan 8.280 nan 0.000 0.519 86 A N 0.068 122.947 122.820 0.099 0.000 1.902 86 A HA -0.188 4.127 4.320 -0.008 0.000 0.217 86 A C 1.842 179.469 177.584 0.071 0.000 1.181 86 A CA 2.143 54.231 52.037 0.085 0.000 0.623 86 A CB -0.372 18.665 19.000 0.061 0.000 0.818 86 A HN 0.285 nan 8.150 nan 0.000 0.443 87 D N -0.131 120.295 120.400 0.043 0.000 2.149 87 D HA -0.057 4.578 4.640 -0.008 0.000 0.201 87 D C 1.932 178.275 176.300 0.072 0.000 0.972 87 D CA 0.684 54.707 54.000 0.039 0.000 0.835 87 D CB -0.332 40.476 40.800 0.013 0.000 0.966 87 D HN 0.415 nan 8.370 nan 0.000 0.476 88 L N 0.516 121.802 121.223 0.105 0.000 2.079 88 L HA -0.199 4.137 4.340 -0.008 0.000 0.210 88 L C 2.511 179.541 176.870 0.268 0.000 1.081 88 L CA 0.947 55.913 54.840 0.210 0.000 0.752 88 L CB -0.299 41.900 42.059 0.234 0.000 0.896 88 L HN 0.025 nan 8.230 nan 0.000 0.433 89 S N -0.929 114.871 115.700 0.167 0.000 2.348 89 S HA -0.199 4.266 4.470 -0.008 0.000 0.221 89 S C 1.973 176.618 174.600 0.076 0.000 1.033 89 S CA 2.072 60.374 58.200 0.169 0.000 1.010 89 S CB -0.186 63.107 63.200 0.155 0.000 0.891 89 S HN 0.433 nan 8.310 nan 0.000 0.442 90 T N 2.799 117.371 114.554 0.029 0.000 2.720 90 T HA -0.082 4.263 4.350 -0.008 0.000 0.268 90 T C 1.716 176.364 174.700 -0.086 0.000 1.037 90 T CA 1.449 63.512 62.100 -0.062 0.000 1.144 90 T CB -0.558 68.302 68.868 -0.013 0.000 0.864 90 T HN 0.356 nan 8.240 nan 0.000 0.444 91 L N 0.668 121.884 121.223 -0.011 0.000 2.012 91 L HA -0.139 4.197 4.340 -0.008 0.000 0.210 91 L C 2.226 179.019 176.870 -0.129 0.000 1.073 91 L CA 2.010 56.812 54.840 -0.062 0.000 0.748 91 L CB -0.658 41.388 42.059 -0.023 0.000 0.891 91 L HN 0.278 nan 8.230 nan 0.000 0.431 92 H N -1.614 117.435 119.070 -0.035 0.000 2.421 92 H HA -0.104 4.447 4.556 -0.008 0.000 0.298 92 H C 2.509 177.742 175.328 -0.157 0.000 1.087 92 H CA 1.539 57.604 56.048 0.027 0.000 1.330 92 H CB -0.144 29.833 29.762 0.358 0.000 1.388 92 H HN 0.461 nan 8.280 nan 0.000 0.526 93 S N -0.080 115.371 115.700 -0.415 0.000 2.335 93 S HA -0.113 4.352 4.470 -0.008 0.000 0.217 93 S C 1.891 176.225 174.600 -0.442 0.000 1.032 93 S CA 1.242 58.969 58.200 -0.789 0.000 0.985 93 S CB 0.068 62.450 63.200 -1.364 0.000 0.896 93 S HN 0.492 nan 8.310 nan 0.000 0.445 94 E N -0.432 119.537 120.200 -0.384 0.000 2.190 94 E HA 0.060 4.405 4.350 -0.008 0.000 0.191 94 E C 1.942 178.305 176.600 -0.396 0.000 0.978 94 E CA 0.463 56.690 56.400 -0.289 0.000 0.839 94 E CB 0.155 29.746 29.700 -0.181 0.000 0.787 94 E HN 0.242 nan 8.360 nan 0.000 0.473 95 K N 0.288 120.442 120.400 -0.410 0.000 2.262 95 K HA 0.159 4.475 4.320 -0.008 0.000 0.200 95 K C 2.019 178.310 176.600 -0.515 0.000 1.058 95 K CA 0.396 56.462 56.287 -0.367 0.000 0.974 95 K CB 0.231 32.616 32.500 -0.193 0.000 0.910 95 K HN 0.102 nan 8.250 nan 0.000 0.484 96 L N 0.186 121.120 121.223 -0.480 0.000 2.416 96 L HA 0.095 4.431 4.340 -0.008 0.000 0.216 96 L C -0.167 176.588 176.870 -0.190 0.000 1.098 96 L CA 0.140 54.799 54.840 -0.301 0.000 0.840 96 L CB -0.345 41.544 42.059 -0.284 0.000 0.981 96 L HN 0.336 nan 8.230 nan 0.000 0.462 97 H N -1.114 117.958 119.070 0.004 0.000 2.820 97 H HA -0.113 4.438 4.556 -0.008 0.000 0.295 97 H C -0.026 175.392 175.328 0.150 0.000 1.187 97 H CA 0.186 56.276 56.048 0.070 0.000 1.144 97 H CB -2.236 27.565 29.762 0.065 0.000 1.354 97 H HN 0.067 nan 8.280 nan 0.000 0.395 98 V N 1.634 121.612 119.914 0.106 0.000 2.488 98 V HA 0.002 4.117 4.120 -0.008 0.000 0.277 98 V C 1.160 177.278 176.094 0.040 0.000 1.046 98 V CA -0.324 61.914 62.300 -0.103 0.000 0.986 98 V CB 1.601 33.255 31.823 -0.281 0.000 0.989 98 V HN 0.262 nan 8.190 nan 0.000 0.475 99 D N 7.705 128.119 120.400 0.022 0.000 2.412 99 D HA 0.068 4.703 4.640 -0.008 0.000 0.257 99 D C -1.599 174.440 176.300 -0.435 0.000 1.217 99 D CA -1.639 52.295 54.000 -0.109 0.000 0.897 99 D CB 1.732 42.522 40.800 -0.017 0.000 1.132 99 D HN 0.250 nan 8.370 nan 0.000 0.493 100 P HA -0.048 nan 4.420 nan 0.000 0.230 100 P C 0.746 177.762 177.300 -0.473 0.000 1.158 100 P CA 0.477 63.057 63.100 -0.866 0.000 0.769 100 P CB 0.287 31.596 31.700 -0.652 0.000 0.807 101 D N -0.146 120.079 120.400 -0.292 0.000 2.218 101 D HA -0.159 4.476 4.640 -0.008 0.000 0.204 101 D C 1.520 177.745 176.300 -0.125 0.000 0.976 101 D CA 1.136 55.045 54.000 -0.151 0.000 0.853 101 D CB -0.644 40.099 40.800 -0.096 0.000 0.939 101 D HN 0.143 nan 8.370 nan 0.000 0.481 102 N N -1.212 117.377 118.700 -0.184 0.000 2.289 102 N HA -0.126 4.610 4.740 -0.008 0.000 0.184 102 N C 1.018 176.487 175.510 -0.069 0.000 1.016 102 N CA 0.351 53.342 53.050 -0.098 0.000 0.872 102 N CB -0.078 38.364 38.487 -0.076 0.000 0.973 102 N HN 0.170 nan 8.380 nan 0.000 0.433 103 F N 1.625 121.555 119.950 -0.033 0.000 2.171 103 F HA -0.073 4.450 4.527 -0.005 0.000 0.300 103 F C 2.183 177.944 175.800 -0.065 0.000 1.090 103 F CA 0.887 58.849 58.000 -0.064 0.000 1.293 103 F CB -0.440 38.484 39.000 -0.126 0.000 1.013 103 F HN -0.082 nan 8.300 nan 0.000 0.486 104 K N 0.082 120.539 120.400 0.095 0.000 2.097 104 K HA -0.085 4.230 4.320 -0.008 0.000 0.205 104 K C 2.090 178.685 176.600 -0.008 0.000 1.050 104 K CA 0.978 57.280 56.287 0.025 0.000 0.938 104 K CB -0.358 32.134 32.500 -0.015 0.000 0.718 104 K HN 0.267 nan 8.250 nan 0.000 0.442 105 L N 0.499 121.683 121.223 -0.066 0.000 2.027 105 L HA -0.180 4.156 4.340 -0.008 0.000 0.206 105 L C 2.384 179.267 176.870 0.022 0.000 1.074 105 L CA 0.558 55.287 54.840 -0.185 0.000 0.745 105 L CB -0.427 41.370 42.059 -0.437 0.000 0.898 105 L HN 0.153 nan 8.230 nan 0.000 0.433 106 L N -0.598 120.671 121.223 0.078 0.000 2.083 106 L HA -0.167 4.169 4.340 -0.008 0.000 0.209 106 L C 2.591 179.533 176.870 0.120 0.000 1.083 106 L CA 1.652 56.570 54.840 0.130 0.000 0.752 106 L CB -0.518 41.642 42.059 0.167 0.000 0.899 106 L HN 0.076 nan 8.230 nan 0.000 0.433 107 S N -0.253 115.503 115.700 0.094 0.000 2.370 107 S HA -0.199 4.267 4.470 -0.008 0.000 0.226 107 S C 1.568 176.234 174.600 0.110 0.000 1.033 107 S CA 1.545 59.790 58.200 0.074 0.000 1.011 107 S CB -0.442 62.769 63.200 0.018 0.000 0.852 107 S HN 0.566 nan 8.310 nan 0.000 0.457 108 D N 0.437 120.903 120.400 0.111 0.000 2.178 108 D HA -0.008 4.627 4.640 -0.008 0.000 0.202 108 D C 1.966 178.356 176.300 0.150 0.000 0.974 108 D CA 0.598 54.682 54.000 0.140 0.000 0.841 108 D CB -0.392 40.492 40.800 0.141 0.000 0.953 108 D HN 0.374 nan 8.370 nan 0.000 0.478 109 C N 0.414 119.806 119.300 0.154 0.000 2.440 109 C HA 0.009 4.464 4.460 -0.008 0.000 0.278 109 C C 2.822 177.861 174.990 0.082 0.000 1.295 109 C CA -0.145 58.941 59.018 0.113 0.000 1.738 109 C CB -0.843 26.966 27.740 0.114 0.000 1.987 109 C HN 0.327 nan 8.230 nan 0.000 0.492 110 I N 0.890 121.530 120.570 0.118 0.000 2.163 110 I HA -0.225 3.941 4.170 -0.008 0.000 0.243 110 I C 2.567 178.772 176.117 0.145 0.000 1.085 110 I CA 1.727 63.109 61.300 0.135 0.000 1.347 110 I CB -0.811 37.316 38.000 0.212 0.000 1.044 110 I HN 0.323 nan 8.210 nan 0.000 0.408 111 T N 1.040 115.738 114.554 0.241 0.000 2.720 111 T HA -0.142 4.204 4.350 -0.008 0.000 0.268 111 T C 1.898 176.541 174.700 -0.095 0.000 1.037 111 T CA 1.455 63.689 62.100 0.224 0.000 1.144 111 T CB -0.238 68.837 68.868 0.345 0.000 0.864 111 T HN 0.254 nan 8.240 nan 0.000 0.444 112 I N 0.455 121.007 120.570 -0.030 0.000 2.353 112 I HA -0.092 4.073 4.170 -0.008 0.000 0.248 112 I C 2.337 178.356 176.117 -0.163 0.000 1.119 112 I CA 0.681 61.928 61.300 -0.089 0.000 1.417 112 I CB -0.153 37.840 38.000 -0.012 0.000 1.078 112 I HN 0.089 nan 8.210 nan 0.000 0.421 113 V N 0.505 120.338 119.914 -0.135 0.000 2.453 113 V HA -0.230 3.886 4.120 -0.008 0.000 0.247 113 V C 2.312 178.249 176.094 -0.261 0.000 1.048 113 V CA 1.246 63.452 62.300 -0.157 0.000 1.049 113 V CB -0.334 31.430 31.823 -0.098 0.000 0.672 113 V HN 0.336 nan 8.190 nan 0.000 0.457 114 L N 1.026 122.030 121.223 -0.365 0.000 2.046 114 L HA -0.092 4.243 4.340 -0.008 0.000 0.208 114 L C 2.470 178.892 176.870 -0.745 0.000 1.077 114 L CA 2.371 56.874 54.840 -0.562 0.000 0.747 114 L CB -0.960 40.664 42.059 -0.726 0.000 0.896 114 L HN 0.233 nan 8.230 nan 0.000 0.432 115 A N -0.564 121.681 122.820 -0.959 0.000 1.908 115 A HA -0.142 4.173 4.320 -0.008 0.000 0.218 115 A C 2.453 179.826 177.584 -0.353 0.000 1.181 115 A CA 1.936 53.454 52.037 -0.866 0.000 0.627 115 A CB -1.167 17.466 19.000 -0.611 0.000 0.818 115 A HN 0.572 nan 8.150 nan 0.000 0.445 116 A N -0.194 122.469 122.820 -0.261 0.000 1.902 116 A HA -0.142 4.173 4.320 -0.008 0.000 0.217 116 A C 2.080 179.577 177.584 -0.145 0.000 1.181 116 A CA 2.365 54.311 52.037 -0.152 0.000 0.623 116 A CB -0.401 18.524 19.000 -0.123 0.000 0.818 116 A HN 0.469 nan 8.150 nan 0.000 0.443 117 K N -0.221 120.067 120.400 -0.187 0.000 2.025 117 K HA 0.016 4.331 4.320 -0.008 0.000 0.207 117 K C 1.877 178.394 176.600 -0.137 0.000 1.049 117 K CA 1.996 58.190 56.287 -0.155 0.000 0.933 117 K CB -0.411 31.980 32.500 -0.182 0.000 0.714 117 K HN 0.465 nan 8.250 nan 0.000 0.438 118 M N -0.376 119.123 119.600 -0.168 0.000 2.349 118 M HA 0.089 4.564 4.480 -0.008 0.000 0.266 118 M C 1.334 177.616 176.300 -0.029 0.000 1.076 118 M CA 0.842 56.084 55.300 -0.097 0.000 1.126 118 M CB -0.435 32.133 32.600 -0.053 0.000 1.392 118 M HN 0.442 nan 8.290 nan 0.000 0.440 119 G N 0.408 109.192 108.800 -0.027 0.000 2.611 119 G HA2 -0.420 3.535 3.960 -0.008 0.000 0.301 119 G HA3 -0.420 3.535 3.960 -0.008 0.000 0.301 119 G C 0.417 175.378 174.900 0.102 0.000 1.233 119 G CA 0.963 46.084 45.100 0.035 0.000 0.993 119 G HN 0.533 nan 8.290 nan 0.000 0.553 120 H N 1.440 120.517 119.070 0.011 0.000 2.489 120 H HA 0.223 4.774 4.556 -0.008 0.000 0.295 120 H C 2.766 178.105 175.328 0.019 0.000 1.082 120 H CA 2.649 58.707 56.048 0.016 0.000 1.295 120 H CB -0.507 29.254 29.762 -0.002 0.000 1.380 120 H HN 0.824 nan 8.280 nan 0.000 0.548 121 A N -0.502 122.322 122.820 0.007 0.000 2.167 121 A HA -0.019 4.296 4.320 -0.008 0.000 0.214 121 A C 0.857 178.428 177.584 -0.021 0.000 1.151 121 A CA -0.065 51.943 52.037 -0.049 0.000 0.735 121 A CB -0.720 18.260 19.000 -0.033 0.000 0.802 121 A HN 0.379 nan 8.150 nan 0.000 0.467 122 F N 3.215 123.078 119.950 -0.144 0.000 2.661 122 F HA 0.226 4.747 4.527 -0.009 0.000 0.356 122 F C 1.222 176.948 175.800 -0.122 0.000 1.244 122 F CA -0.262 57.658 58.000 -0.134 0.000 1.290 122 F CB -0.642 38.284 39.000 -0.122 0.000 1.677 122 F HN 0.171 nan 8.300 nan 0.000 0.649 123 T N -0.102 114.287 114.554 -0.276 0.000 2.726 123 T HA 0.390 4.735 4.350 -0.008 0.000 0.294 123 T C 1.556 176.079 174.700 -0.295 0.000 1.013 123 T CA -0.248 61.697 62.100 -0.259 0.000 0.996 123 T CB 1.193 69.933 68.868 -0.213 0.000 1.016 123 T HN 0.423 nan 8.240 nan 0.000 0.529 124 A N 0.177 122.885 122.820 -0.186 0.000 1.908 124 A HA -0.098 4.217 4.320 -0.008 0.000 0.218 124 A C 2.330 179.817 177.584 -0.161 0.000 1.181 124 A CA 1.764 53.711 52.037 -0.150 0.000 0.627 124 A CB -1.074 17.879 19.000 -0.077 0.000 0.818 124 A HN 0.974 nan 8.150 nan 0.000 0.445 125 E N -1.014 119.105 120.200 -0.135 0.000 2.106 125 E HA -0.120 4.225 4.350 -0.008 0.000 0.192 125 E C 2.067 178.590 176.600 -0.129 0.000 0.984 125 E CA 1.474 57.815 56.400 -0.098 0.000 0.806 125 E CB -0.212 29.447 29.700 -0.069 0.000 0.750 125 E HN 0.633 nan 8.360 nan 0.000 0.458 126 T N 0.934 115.349 114.554 -0.232 0.000 2.708 126 T HA -0.230 4.115 4.350 -0.008 0.000 0.266 126 T C 1.877 176.342 174.700 -0.391 0.000 1.037 126 T CA 1.403 63.328 62.100 -0.292 0.000 1.146 126 T CB -0.194 68.436 68.868 -0.396 0.000 0.865 126 T HN 0.222 nan 8.240 nan 0.000 0.435 127 Q N 0.462 119.855 119.800 -0.679 0.000 2.096 127 Q HA -0.108 4.228 4.340 -0.008 0.000 0.204 127 Q C 2.527 178.500 176.000 -0.046 0.000 0.982 127 Q CA 1.746 57.241 55.803 -0.512 0.000 0.850 127 Q CB -0.530 27.956 28.738 -0.420 0.000 0.901 127 Q HN 0.574 nan 8.270 nan 0.000 0.422 128 G N 0.266 109.036 108.800 -0.050 0.000 2.404 128 G HA2 -0.232 3.724 3.960 -0.008 0.000 0.215 128 G HA3 -0.232 3.724 3.960 -0.008 0.000 0.215 128 G C 1.471 176.441 174.900 0.115 0.000 1.174 128 G CA 0.879 46.002 45.100 0.039 0.000 0.780 128 G HN 0.501 nan 8.290 nan 0.000 0.537 129 A N 0.204 123.100 122.820 0.126 0.000 1.902 129 A HA 0.061 4.376 4.320 -0.008 0.000 0.217 129 A C 2.182 179.959 177.584 0.322 0.000 1.181 129 A CA 1.595 53.771 52.037 0.231 0.000 0.623 129 A CB -0.537 18.567 19.000 0.174 0.000 0.818 129 A HN 0.368 nan 8.150 nan 0.000 0.443 130 F N 0.654 120.694 119.950 0.149 0.000 2.113 130 F HA -0.156 4.366 4.527 -0.008 0.000 0.297 130 F C 2.518 178.499 175.800 0.302 0.000 1.103 130 F CA 2.101 60.249 58.000 0.247 0.000 1.248 130 F CB -0.431 38.711 39.000 0.237 0.000 0.999 130 F HN 0.303 nan 8.300 nan 0.000 0.475 131 Q N 0.026 119.963 119.800 0.228 0.000 2.170 131 Q HA -0.238 4.097 4.340 -0.008 0.000 0.203 131 Q C 2.252 178.295 176.000 0.072 0.000 0.976 131 Q CA 1.621 57.482 55.803 0.097 0.000 0.858 131 Q CB -0.272 28.549 28.738 0.139 0.000 0.907 131 Q HN 0.451 nan 8.270 nan 0.000 0.433 132 K N 0.481 120.975 120.400 0.156 0.000 2.057 132 K HA -0.187 4.128 4.320 -0.008 0.000 0.207 132 K C 1.889 178.640 176.600 0.252 0.000 1.049 132 K CA 1.078 57.464 56.287 0.166 0.000 0.931 132 K CB -0.203 32.427 32.500 0.217 0.000 0.714 132 K HN 0.091 nan 8.250 nan 0.000 0.440 133 F N 1.915 122.012 119.950 0.246 0.000 2.069 133 F HA -0.191 4.332 4.527 -0.007 0.000 0.298 133 F C 1.705 177.503 175.800 -0.004 0.000 1.113 133 F CA 1.534 59.663 58.000 0.214 0.000 1.214 133 F CB -0.306 38.727 39.000 0.055 0.000 0.978 133 F HN -0.022 nan 8.300 nan 0.000 0.474 134 L N -0.111 120.965 121.223 -0.244 0.000 2.083 134 L HA -0.202 4.133 4.340 -0.008 0.000 0.209 134 L C 2.752 179.447 176.870 -0.292 0.000 1.083 134 L CA 1.143 55.755 54.840 -0.380 0.000 0.752 134 L CB -1.198 40.684 42.059 -0.296 0.000 0.899 134 L HN 0.290 nan 8.230 nan 0.000 0.433 135 A N -0.525 122.194 122.820 -0.168 0.000 1.969 135 A HA -0.096 4.219 4.320 -0.008 0.000 0.218 135 A C 2.291 179.772 177.584 -0.173 0.000 1.169 135 A CA 1.326 53.282 52.037 -0.135 0.000 0.635 135 A CB -0.555 18.401 19.000 -0.073 0.000 0.810 135 A HN 0.206 nan 8.150 nan 0.000 0.445 136 V N -0.499 119.305 119.914 -0.183 0.000 2.453 136 V HA -0.180 3.936 4.120 -0.008 0.000 0.247 136 V C 2.535 178.457 176.094 -0.287 0.000 1.048 136 V CA 1.768 63.966 62.300 -0.170 0.000 1.049 136 V CB -0.583 31.213 31.823 -0.045 0.000 0.672 136 V HN 0.364 nan 8.190 nan 0.000 0.457 137 V N -0.254 119.356 119.914 -0.506 0.000 2.295 137 V HA -0.206 3.909 4.120 -0.008 0.000 0.246 137 V C 2.440 178.178 176.094 -0.594 0.000 1.049 137 V CA 1.837 63.706 62.300 -0.719 0.000 1.024 137 V CB -0.399 30.862 31.823 -0.938 0.000 0.648 137 V HN 0.403 nan 8.190 nan 0.000 0.447 138 V N -0.313 119.350 119.914 -0.419 0.000 2.343 138 V HA -0.260 3.856 4.120 -0.008 0.000 0.247 138 V C 2.682 178.650 176.094 -0.210 0.000 1.051 138 V CA 2.338 64.458 62.300 -0.300 0.000 1.036 138 V CB -0.645 31.089 31.823 -0.148 0.000 0.654 138 V HN 0.625 nan 8.190 nan 0.000 0.451 139 S N -0.031 115.564 115.700 -0.175 0.000 2.356 139 S HA -0.203 4.262 4.470 -0.008 0.000 0.223 139 S C 2.161 176.697 174.600 -0.106 0.000 1.032 139 S CA 1.706 59.841 58.200 -0.109 0.000 1.005 139 S CB -0.364 62.779 63.200 -0.095 0.000 0.867 139 S HN 0.617 nan 8.310 nan 0.000 0.449 140 A N 1.207 123.931 122.820 -0.159 0.000 1.933 140 A HA 0.037 4.352 4.320 -0.008 0.000 0.218 140 A C 2.213 179.741 177.584 -0.092 0.000 1.175 140 A CA 1.440 53.419 52.037 -0.097 0.000 0.628 140 A CB -0.788 18.148 19.000 -0.108 0.000 0.814 140 A HN 0.588 nan 8.150 nan 0.000 0.444 141 L N -0.956 120.110 121.223 -0.262 0.000 2.201 141 L HA -0.093 4.242 4.340 -0.008 0.000 0.212 141 L C 2.494 179.396 176.870 0.054 0.000 1.105 141 L CA 0.940 55.596 54.840 -0.306 0.000 0.775 141 L CB -0.321 41.138 42.059 -1.000 0.000 0.913 141 L HN 0.502 nan 8.230 nan 0.000 0.440 142 G N -1.282 107.554 108.800 0.061 0.000 3.042 142 G HA2 -0.110 3.845 3.960 -0.008 0.000 0.212 142 G HA3 -0.110 3.845 3.960 -0.008 0.000 0.212 142 G C 1.562 176.590 174.900 0.214 0.000 1.166 142 G CA -0.188 44.982 45.100 0.116 0.000 0.767 142 G HN 0.141 nan 8.290 nan 0.000 0.546 143 K N 0.162 120.664 120.400 0.170 0.000 2.155 143 K HA -0.020 4.296 4.320 -0.008 0.000 0.203 143 K C 1.507 178.229 176.600 0.203 0.000 1.052 143 K CA 0.721 57.093 56.287 0.141 0.000 0.948 143 K CB 0.146 32.698 32.500 0.087 0.000 0.728 143 K HN 0.163 nan 8.250 nan 0.000 0.448 144 Q N 0.036 119.980 119.800 0.239 0.000 2.280 144 Q HA 0.036 4.371 4.340 -0.008 0.000 0.202 144 Q C -0.705 175.398 176.000 0.172 0.000 0.903 144 Q CA 0.063 55.990 55.803 0.207 0.000 0.948 144 Q CB 0.013 28.828 28.738 0.129 0.000 1.058 144 Q HN 0.201 nan 8.270 nan 0.000 0.493 145 Y N 2.825 123.161 120.300 0.061 0.000 2.480 145 Y HA 0.059 4.606 4.550 -0.005 0.000 0.341 145 Y C 1.138 177.057 175.900 0.031 0.000 1.031 145 Y CA -0.122 57.969 58.100 -0.013 0.000 1.295 145 Y CB 0.118 38.595 38.460 0.029 0.000 1.162 145 Y HN 0.132 nan 8.280 nan 0.000 0.523 146 H N 0.000 119.147 119.070 0.128 0.000 2.539 146 H HA 0.000 4.551 4.556 -0.008 0.000 0.296 146 H CA 0.000 56.105 56.048 0.094 0.000 1.023 146 H CB 0.000 29.798 29.762 0.061 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496