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 3k7o_1_A DATA FIRST_RESID 2 DATA SEQUENCE TRRVAIGTDH PAFAIHENLI LYVKEAGDEF VPVYCGPKTA ESVDYPDFAS DATA SEQUENCE RVAEMVARKE VEFGVLACGS GIGMSIAANK VPGVRAALCH DHYTAAMSRI DATA SEQUENCE HNDANIVCVG ERTTGVEVIR EIIITFLQTP FSGEERHVRR IEKIRAIEAS DATA SEQUENCE H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.670 174.700 -0.051 0.000 1.109 2 T CA 0.000 62.059 62.100 -0.067 0.000 1.349 2 T CB 0.000 68.846 68.868 -0.037 0.000 0.612 3 R N 0.803 121.271 120.500 -0.054 0.000 2.388 3 R HA 0.576 4.918 4.340 0.002 0.000 0.314 3 R C -0.238 176.166 176.300 0.174 0.000 0.959 3 R CA -0.863 55.266 56.100 0.047 0.000 0.851 3 R CB 1.724 32.059 30.300 0.058 0.000 1.168 3 R HN 0.469 nan 8.270 nan 0.000 0.472 4 R N 1.662 122.245 120.500 0.138 0.000 2.390 4 R HA 0.303 4.644 4.340 0.002 0.000 0.291 4 R C -0.454 175.985 176.300 0.232 0.000 1.070 4 R CA -0.434 55.761 56.100 0.159 0.000 1.014 4 R CB 1.135 31.492 30.300 0.095 0.000 1.007 4 R HN 0.215 nan 8.270 nan 0.000 0.466 5 V N 2.695 122.759 119.914 0.250 0.000 2.380 5 V HA 0.330 4.451 4.120 0.002 0.000 0.286 5 V C 0.027 176.236 176.094 0.192 0.000 1.015 5 V CA -0.923 61.542 62.300 0.275 0.000 0.834 5 V CB 1.430 33.432 31.823 0.299 0.000 1.009 5 V HN 0.933 nan 8.190 nan 0.000 0.428 6 A N 6.408 129.326 122.820 0.163 0.000 2.401 6 A HA 0.812 5.133 4.320 0.002 0.000 0.259 6 A C -0.408 177.245 177.584 0.115 0.000 1.103 6 A CA -0.073 52.036 52.037 0.120 0.000 0.789 6 A CB 0.215 19.268 19.000 0.088 0.000 1.035 6 A HN 0.780 nan 8.150 nan 0.000 0.491 7 I N 1.558 122.191 120.570 0.105 0.000 2.465 7 I HA 0.604 4.776 4.170 0.002 0.000 0.291 7 I C 0.561 176.689 176.117 0.019 0.000 1.014 7 I CA -0.287 61.082 61.300 0.116 0.000 1.093 7 I CB 2.466 40.614 38.000 0.245 0.000 1.267 7 I HN 0.731 nan 8.210 nan 0.000 0.431 8 G N 2.730 111.559 108.800 0.048 0.000 2.620 8 G HA2 0.746 4.707 3.960 0.002 0.000 0.301 8 G HA3 0.746 4.707 3.960 0.002 0.000 0.301 8 G C -0.930 174.000 174.900 0.050 0.000 1.347 8 G CA -0.445 44.671 45.100 0.026 0.000 0.971 8 G HN 0.582 nan 8.290 nan 0.000 0.488 9 T N -1.534 113.002 114.554 -0.030 0.000 2.838 9 T HA 0.728 5.079 4.350 0.002 0.000 0.292 9 T C -0.588 174.020 174.700 -0.153 0.000 1.113 9 T CA -0.605 61.484 62.100 -0.018 0.000 1.008 9 T CB 2.276 71.193 68.868 0.081 0.000 1.259 9 T HN 0.630 nan 8.240 nan 0.000 0.520 10 D N -0.728 119.640 120.400 -0.052 0.000 2.507 10 D HA 0.186 4.828 4.640 0.002 0.000 0.280 10 D C 1.591 177.874 176.300 -0.028 0.000 1.219 10 D CA -0.356 53.620 54.000 -0.038 0.000 1.085 10 D CB -0.138 40.715 40.800 0.088 0.000 1.134 10 D HN 0.820 nan 8.370 nan 0.000 0.583 11 H N -1.402 117.637 119.070 -0.051 0.000 2.293 11 H HA -0.017 4.540 4.556 0.002 0.000 0.300 11 H C -1.196 174.175 175.328 0.073 0.000 1.082 11 H CA 1.492 57.519 56.048 -0.034 0.000 1.308 11 H CB -2.592 27.137 29.762 -0.055 0.000 1.375 11 H HN 0.289 nan 8.280 nan 0.000 0.495 12 P HA -0.006 nan 4.420 nan 0.000 0.217 12 P C 1.559 178.865 177.300 0.010 0.000 1.150 12 P CA 1.938 64.987 63.100 -0.086 0.000 0.832 12 P CB -0.243 31.348 31.700 -0.183 0.000 0.787 13 A N -0.730 122.088 122.820 -0.004 0.000 2.121 13 A HA -0.121 4.200 4.320 0.002 0.000 0.218 13 A C 1.948 179.588 177.584 0.094 0.000 1.154 13 A CA 0.541 52.595 52.037 0.029 0.000 0.679 13 A CB -1.840 17.166 19.000 0.010 0.000 0.795 13 A HN 0.146 nan 8.150 nan 0.000 0.458 14 F N 1.396 121.342 119.950 -0.006 0.000 2.236 14 F HA -0.177 4.351 4.527 0.002 0.000 0.302 14 F C 2.252 178.127 175.800 0.125 0.000 1.073 14 F CA 0.964 58.982 58.000 0.029 0.000 1.336 14 F CB -0.327 38.644 39.000 -0.048 0.000 1.040 14 F HN 0.262 nan 8.300 nan 0.000 0.507 15 A N 1.043 123.845 122.820 -0.031 0.000 2.032 15 A HA -0.172 4.150 4.320 0.002 0.000 0.221 15 A C 1.974 179.450 177.584 -0.180 0.000 1.165 15 A CA 1.978 53.944 52.037 -0.117 0.000 0.645 15 A CB -1.373 17.617 19.000 -0.016 0.000 0.807 15 A HN 0.734 nan 8.150 nan 0.000 0.453 16 I N -3.745 116.744 120.570 -0.134 0.000 3.936 16 I HA 0.254 4.425 4.170 0.002 0.000 0.330 16 I C 1.363 177.354 176.117 -0.210 0.000 1.509 16 I CA 0.383 61.584 61.300 -0.164 0.000 1.126 16 I CB -0.513 37.442 38.000 -0.075 0.000 1.115 16 I HN 0.384 nan 8.210 nan 0.000 0.424 17 H N 0.519 119.399 119.070 -0.317 0.000 2.387 17 H HA -0.025 4.532 4.556 0.002 0.000 0.299 17 H C 1.556 176.655 175.328 -0.382 0.000 1.090 17 H CA 1.753 57.625 56.048 -0.292 0.000 1.332 17 H CB -0.282 29.269 29.762 -0.352 0.000 1.386 17 H HN 0.473 nan 8.280 nan 0.000 0.516 18 E N 0.778 120.320 120.200 -1.097 0.000 2.077 18 E HA -0.169 4.182 4.350 0.002 0.000 0.193 18 E C 1.950 178.221 176.600 -0.548 0.000 0.989 18 E CA 0.967 56.898 56.400 -0.781 0.000 0.800 18 E CB -0.089 29.196 29.700 -0.692 0.000 0.746 18 E HN 0.637 nan 8.360 nan 0.000 0.452 19 N N 0.891 119.262 118.700 -0.548 0.000 2.036 19 N HA -0.192 4.550 4.740 0.002 0.000 0.195 19 N C 2.117 176.978 175.510 -1.082 0.000 1.037 19 N CA 1.136 53.706 53.050 -0.800 0.000 0.855 19 N CB -0.277 37.871 38.487 -0.564 0.000 1.033 19 N HN 0.139 nan 8.380 nan 0.000 0.423 20 L N 1.083 121.971 121.223 -0.557 0.000 2.046 20 L HA -0.149 4.192 4.340 0.002 0.000 0.208 20 L C 2.387 179.136 176.870 -0.202 0.000 1.077 20 L CA 0.936 55.609 54.840 -0.278 0.000 0.747 20 L CB -0.498 41.529 42.059 -0.054 0.000 0.896 20 L HN 0.123 nan 8.230 nan 0.000 0.432 21 I N -0.392 120.053 120.570 -0.207 0.000 2.163 21 I HA -0.328 3.843 4.170 0.002 0.000 0.243 21 I C 2.526 178.569 176.117 -0.124 0.000 1.085 21 I CA 1.227 62.457 61.300 -0.117 0.000 1.347 21 I CB -0.265 37.651 38.000 -0.141 0.000 1.044 21 I HN 0.200 nan 8.210 nan 0.000 0.408 22 L N 0.058 121.136 121.223 -0.242 0.000 2.012 22 L HA -0.258 4.083 4.340 0.002 0.000 0.210 22 L C 2.410 179.274 176.870 -0.010 0.000 1.073 22 L CA 2.034 56.776 54.840 -0.163 0.000 0.748 22 L CB -0.747 41.163 42.059 -0.248 0.000 0.891 22 L HN 0.161 nan 8.230 nan 0.000 0.431 23 Y N -1.236 119.039 120.300 -0.042 0.000 2.242 23 Y HA -0.114 4.438 4.550 0.002 0.000 0.291 23 Y C 2.610 178.480 175.900 -0.051 0.000 1.137 23 Y CA 0.828 58.900 58.100 -0.046 0.000 1.181 23 Y CB -1.480 36.945 38.460 -0.058 0.000 0.989 23 Y HN -0.003 nan 8.280 nan 0.000 0.527 24 V N 0.420 120.392 119.914 0.097 0.000 2.255 24 V HA -0.336 3.785 4.120 0.002 0.000 0.247 24 V C 2.268 178.414 176.094 0.087 0.000 1.051 24 V CA 2.152 64.480 62.300 0.045 0.000 1.018 24 V CB -0.601 31.266 31.823 0.073 0.000 0.641 24 V HN 0.330 nan 8.190 nan 0.000 0.445 25 K N -0.295 120.166 120.400 0.101 0.000 2.103 25 K HA -0.208 4.114 4.320 0.002 0.000 0.207 25 K C 2.094 178.768 176.600 0.122 0.000 1.048 25 K CA 1.725 58.084 56.287 0.120 0.000 0.930 25 K CB -0.226 32.318 32.500 0.074 0.000 0.716 25 K HN 0.566 nan 8.250 nan 0.000 0.444 26 E N 0.308 120.570 120.200 0.103 0.000 2.204 26 E HA -0.165 4.186 4.350 0.002 0.000 0.195 26 E C 1.917 178.563 176.600 0.076 0.000 0.990 26 E CA 0.794 57.248 56.400 0.089 0.000 0.821 26 E CB -0.079 29.679 29.700 0.097 0.000 0.750 26 E HN 0.340 nan 8.360 nan 0.000 0.477 27 A N 1.183 124.031 122.820 0.046 0.000 2.070 27 A HA 0.087 4.408 4.320 0.002 0.000 0.220 27 A C 1.137 178.867 177.584 0.242 0.000 1.159 27 A CA 1.332 53.364 52.037 -0.008 0.000 0.656 27 A CB -0.066 18.695 19.000 -0.400 0.000 0.800 27 A HN 0.317 nan 8.150 nan 0.000 0.453 28 G N -2.257 106.749 108.800 0.344 0.000 2.350 28 G HA2 0.270 4.231 3.960 0.002 0.000 0.305 28 G HA3 0.270 4.231 3.960 0.002 0.000 0.305 28 G C -0.605 174.444 174.900 0.248 0.000 1.479 28 G CA 0.063 45.349 45.100 0.311 0.000 0.949 28 G HN -0.109 nan 8.290 nan 0.000 0.651 29 D N 0.131 120.598 120.400 0.111 0.000 2.264 29 D HA -0.069 4.572 4.640 0.002 0.000 0.208 29 D C 2.334 178.637 176.300 0.005 0.000 0.966 29 D CA 1.309 55.346 54.000 0.062 0.000 0.864 29 D CB 0.223 41.042 40.800 0.033 0.000 0.933 29 D HN 0.693 nan 8.370 nan 0.000 0.499 30 E N 0.346 120.482 120.200 -0.105 0.000 2.478 30 E HA -0.144 4.207 4.350 0.002 0.000 0.198 30 E C -0.151 176.235 176.600 -0.355 0.000 1.046 30 E CA 0.179 56.416 56.400 -0.271 0.000 0.870 30 E CB -0.337 29.116 29.700 -0.412 0.000 0.818 30 E HN 0.162 nan 8.360 nan 0.000 0.527 31 F N 1.182 121.177 119.950 0.075 0.000 2.404 31 F HA 0.304 4.832 4.527 0.002 0.000 0.354 31 F C -0.043 175.809 175.800 0.086 0.000 1.122 31 F CA -1.004 57.055 58.000 0.098 0.000 1.080 31 F CB 1.780 40.840 39.000 0.100 0.000 1.131 31 F HN -0.315 nan 8.300 nan 0.000 0.471 32 V N 5.722 125.783 119.914 0.245 0.000 2.334 32 V HA 0.355 4.476 4.120 0.002 0.000 0.281 32 V C -2.160 174.041 176.094 0.179 0.000 1.016 32 V CA -2.017 60.383 62.300 0.168 0.000 0.832 32 V CB 1.314 33.203 31.823 0.110 0.000 0.999 32 V HN 0.480 nan 8.190 nan 0.000 0.439 33 P HA 0.229 nan 4.420 nan 0.000 0.276 33 P C -0.745 176.645 177.300 0.151 0.000 1.235 33 P CA -0.086 63.105 63.100 0.153 0.000 0.772 33 P CB 1.526 33.300 31.700 0.123 0.000 0.871 34 V N 5.359 125.370 119.914 0.161 0.000 2.305 34 V HA 0.136 4.257 4.120 0.002 0.000 0.275 34 V C -0.318 175.885 176.094 0.181 0.000 1.020 34 V CA -0.774 61.616 62.300 0.151 0.000 0.811 34 V CB 0.338 32.228 31.823 0.113 0.000 1.031 34 V HN 0.442 nan 8.190 nan 0.000 0.439 35 Y N 4.181 124.538 120.300 0.095 0.000 2.436 35 Y HA 0.268 4.819 4.550 0.002 0.000 0.336 35 Y C 0.793 176.765 175.900 0.122 0.000 1.049 35 Y CA -0.236 57.931 58.100 0.113 0.000 1.294 35 Y CB 0.921 39.461 38.460 0.132 0.000 1.179 35 Y HN 0.654 nan 8.280 nan 0.000 0.520 36 C N 5.191 124.198 119.300 -0.488 0.000 3.240 36 C HA 0.445 4.907 4.460 0.002 0.000 0.271 36 C C 1.244 176.053 174.990 -0.302 0.000 1.534 36 C CA -0.231 58.615 59.018 -0.286 0.000 1.796 36 C CB -0.890 26.805 27.740 -0.075 0.000 2.892 36 C HN 1.096 nan 8.230 nan 0.000 0.566 37 G N 1.987 110.166 108.800 -1.034 0.000 2.525 37 G HA2 0.533 4.495 3.960 0.002 0.000 0.287 37 G HA3 0.533 4.495 3.960 0.002 0.000 0.287 37 G C -2.591 172.140 174.900 -0.282 0.000 1.350 37 G CA -0.701 44.044 45.100 -0.593 0.000 1.039 37 G HN 0.118 nan 8.290 nan 0.000 0.513 38 P HA 0.145 nan 4.420 nan 0.000 0.268 38 P C 0.100 177.365 177.300 -0.058 0.000 1.205 38 P CA -0.130 62.811 63.100 -0.265 0.000 0.771 38 P CB 1.210 32.603 31.700 -0.511 0.000 0.858 39 K N 0.126 120.509 120.400 -0.028 0.000 2.366 39 K HA 0.047 4.369 4.320 0.002 0.000 0.198 39 K C 1.164 177.638 176.600 -0.210 0.000 1.044 39 K CA 0.822 57.128 56.287 0.032 0.000 0.973 39 K CB -0.038 32.501 32.500 0.066 0.000 0.767 39 K HN 0.511 nan 8.250 nan 0.000 0.475 40 T N -2.232 111.986 114.554 -0.560 0.000 2.865 40 T HA 0.498 4.849 4.350 0.002 0.000 0.294 40 T C 0.030 174.063 174.700 -1.112 0.000 1.119 40 T CA -0.314 61.373 62.100 -0.688 0.000 1.007 40 T CB 1.908 70.609 68.868 -0.278 0.000 1.225 40 T HN -0.027 nan 8.240 nan 0.000 0.515 41 A N 0.861 123.269 122.820 -0.686 0.000 2.235 41 A HA 0.228 4.549 4.320 0.002 0.000 0.208 41 A C 0.828 178.309 177.584 -0.171 0.000 1.172 41 A CA 0.601 52.430 52.037 -0.348 0.000 0.786 41 A CB -1.106 17.885 19.000 -0.014 0.000 0.804 41 A HN 0.886 nan 8.150 nan 0.000 0.479 42 E N 0.261 120.335 120.200 -0.210 0.000 2.459 42 E HA 0.125 4.476 4.350 0.002 0.000 0.264 42 E C -0.270 176.196 176.600 -0.223 0.000 1.055 42 E CA 0.097 56.400 56.400 -0.163 0.000 0.957 42 E CB 0.239 29.855 29.700 -0.139 0.000 0.952 42 E HN 0.066 nan 8.360 nan 0.000 0.448 43 S N 0.968 116.475 115.700 -0.322 0.000 2.537 43 S HA 0.226 4.697 4.470 0.002 0.000 0.286 43 S C -0.177 174.213 174.600 -0.350 0.000 1.299 43 S CA -0.213 57.604 58.200 -0.639 0.000 1.067 43 S CB 0.133 63.059 63.200 -0.457 0.000 0.864 43 S HN 0.485 nan 8.310 nan 0.000 0.494 44 V N 1.501 121.239 119.914 -0.293 0.000 3.167 44 V HA 0.687 4.808 4.120 0.002 0.000 0.310 44 V C -1.335 174.839 176.094 0.134 0.000 1.207 44 V CA -1.229 61.093 62.300 0.038 0.000 1.059 44 V CB 2.144 34.087 31.823 0.200 0.000 1.079 44 V HN 0.525 nan 8.190 nan 0.000 0.446 45 D N 0.847 121.330 120.400 0.139 0.000 2.349 45 D HA 0.339 4.980 4.640 0.002 0.000 0.232 45 D C 0.562 176.908 176.300 0.077 0.000 1.071 45 D CA -0.171 53.855 54.000 0.043 0.000 0.832 45 D CB 1.454 42.207 40.800 -0.079 0.000 1.086 45 D HN 0.828 nan 8.370 nan 0.000 0.504 46 Y N 2.430 122.832 120.300 0.170 0.000 2.181 46 Y HA -0.101 4.450 4.550 0.002 0.000 0.284 46 Y C -1.133 174.857 175.900 0.151 0.000 1.179 46 Y CA 0.967 59.165 58.100 0.164 0.000 1.179 46 Y CB -2.080 36.435 38.460 0.091 0.000 0.973 46 Y HN 0.281 nan 8.280 nan 0.000 0.519 47 P HA -0.122 nan 4.420 nan 0.000 0.218 47 P C 1.001 178.280 177.300 -0.035 0.000 1.148 47 P CA 2.114 65.144 63.100 -0.116 0.000 0.822 47 P CB 0.017 31.560 31.700 -0.261 0.000 0.784 48 D N -1.460 118.906 120.400 -0.057 0.000 2.117 48 D HA -0.109 4.532 4.640 0.002 0.000 0.197 48 D C 1.734 177.892 176.300 -0.236 0.000 0.987 48 D CA 1.191 55.096 54.000 -0.158 0.000 0.829 48 D CB -0.677 39.990 40.800 -0.221 0.000 0.961 48 D HN 0.223 nan 8.370 nan 0.000 0.460 49 F N 1.281 121.228 119.950 -0.005 0.000 2.293 49 F HA 0.078 4.606 4.527 0.002 0.000 0.297 49 F C 2.467 178.277 175.800 0.015 0.000 1.089 49 F CA 0.525 58.525 58.000 0.000 0.000 1.377 49 F CB -0.369 38.638 39.000 0.012 0.000 1.051 49 F HN -0.110 nan 8.300 nan 0.000 0.511 50 A N -0.658 122.281 122.820 0.199 0.000 1.858 50 A HA -0.229 4.093 4.320 0.002 0.000 0.216 50 A C 2.373 179.996 177.584 0.066 0.000 1.190 50 A CA 2.049 54.168 52.037 0.136 0.000 0.617 50 A CB -1.329 17.768 19.000 0.162 0.000 0.827 50 A HN 0.313 nan 8.150 nan 0.000 0.443 51 S N -0.574 115.141 115.700 0.025 0.000 2.365 51 S HA -0.278 4.193 4.470 0.002 0.000 0.225 51 S C 2.237 176.820 174.600 -0.027 0.000 1.039 51 S CA 1.920 60.113 58.200 -0.013 0.000 1.033 51 S CB -0.426 62.745 63.200 -0.047 0.000 0.887 51 S HN 0.609 nan 8.310 nan 0.000 0.447 52 R N -0.096 120.367 120.500 -0.061 0.000 2.083 52 R HA -0.079 4.262 4.340 0.002 0.000 0.237 52 R C 2.188 178.477 176.300 -0.018 0.000 1.137 52 R CA 2.033 58.090 56.100 -0.072 0.000 0.951 52 R CB -0.572 29.640 30.300 -0.146 0.000 0.851 52 R HN 0.414 nan 8.270 nan 0.000 0.434 53 V N 0.776 120.701 119.914 0.018 0.000 2.358 53 V HA -0.168 3.953 4.120 0.002 0.000 0.246 53 V C 2.447 178.564 176.094 0.038 0.000 1.047 53 V CA 1.794 64.117 62.300 0.039 0.000 1.035 53 V CB -0.630 31.231 31.823 0.064 0.000 0.658 53 V HN 0.563 nan 8.190 nan 0.000 0.452 54 A N -0.381 122.460 122.820 0.035 0.000 1.902 54 A HA -0.209 4.112 4.320 0.002 0.000 0.217 54 A C 2.199 179.794 177.584 0.018 0.000 1.181 54 A CA 1.677 53.734 52.037 0.032 0.000 0.623 54 A CB -0.408 18.611 19.000 0.031 0.000 0.818 54 A HN 0.527 nan 8.150 nan 0.000 0.443 55 E N -0.264 119.939 120.200 0.005 0.000 2.077 55 E HA -0.190 4.161 4.350 0.002 0.000 0.193 55 E C 2.088 178.688 176.600 -0.000 0.000 0.989 55 E CA 1.419 57.818 56.400 -0.003 0.000 0.800 55 E CB -0.463 29.227 29.700 -0.016 0.000 0.746 55 E HN 0.741 nan 8.360 nan 0.000 0.452 56 M N 0.294 119.896 119.600 0.004 0.000 2.108 56 M HA -0.164 4.318 4.480 0.002 0.000 0.261 56 M C 2.441 178.748 176.300 0.011 0.000 1.066 56 M CA 1.166 56.472 55.300 0.009 0.000 1.107 56 M CB -0.317 32.295 32.600 0.019 0.000 1.356 56 M HN -0.058 nan 8.290 nan 0.000 0.406 57 V N 0.200 120.126 119.914 0.020 0.000 2.307 57 V HA -0.217 3.904 4.120 0.002 0.000 0.245 57 V C 2.627 178.719 176.094 -0.003 0.000 1.045 57 V CA 1.991 64.300 62.300 0.014 0.000 1.024 57 V CB -1.174 30.674 31.823 0.040 0.000 0.651 57 V HN 0.519 nan 8.190 nan 0.000 0.449 58 A N -0.025 122.796 122.820 0.002 0.000 1.933 58 A HA -0.203 4.118 4.320 0.002 0.000 0.218 58 A C 2.301 179.880 177.584 -0.009 0.000 1.175 58 A CA 1.574 53.609 52.037 -0.003 0.000 0.628 58 A CB -0.479 18.522 19.000 0.001 0.000 0.814 58 A HN 0.516 nan 8.150 nan 0.000 0.444 59 R N -0.992 119.504 120.500 -0.007 0.000 2.307 59 R HA 0.029 4.371 4.340 0.002 0.000 0.199 59 R C -0.010 176.282 176.300 -0.013 0.000 1.000 59 R CA 0.746 56.841 56.100 -0.009 0.000 1.023 59 R CB -0.140 30.155 30.300 -0.007 0.000 0.908 59 R HN 0.539 nan 8.270 nan 0.000 0.473 60 K N -0.523 119.866 120.400 -0.017 0.000 3.281 60 K HA -0.242 4.080 4.320 0.002 0.000 0.295 60 K C 0.300 176.888 176.600 -0.019 0.000 1.233 60 K CA 1.126 57.397 56.287 -0.027 0.000 0.866 60 K CB -1.198 31.283 32.500 -0.032 0.000 1.265 60 K HN 0.380 nan 8.250 nan 0.000 0.482 61 E N 0.345 120.540 120.200 -0.008 0.000 2.153 61 E HA -0.105 4.246 4.350 0.002 0.000 0.194 61 E C 1.003 177.607 176.600 0.008 0.000 0.988 61 E CA 1.438 57.839 56.400 0.001 0.000 0.811 61 E CB 0.132 29.835 29.700 0.006 0.000 0.746 61 E HN 0.408 nan 8.360 nan 0.000 0.466 62 V N -2.269 117.650 119.914 0.007 0.000 3.040 62 V HA 0.258 4.380 4.120 0.002 0.000 0.312 62 V C 0.641 176.714 176.094 -0.034 0.000 1.115 62 V CA -0.862 61.449 62.300 0.018 0.000 0.998 62 V CB 2.085 33.946 31.823 0.063 0.000 1.042 62 V HN -0.064 nan 8.190 nan 0.000 0.433 63 E N 0.666 120.821 120.200 -0.075 0.000 2.122 63 E HA 0.174 4.525 4.350 0.002 0.000 0.190 63 E C -0.410 175.924 176.600 -0.444 0.000 0.977 63 E CA 0.743 56.953 56.400 -0.318 0.000 0.820 63 E CB 0.220 29.646 29.700 -0.456 0.000 0.770 63 E HN 0.662 nan 8.360 nan 0.000 0.462 64 F N -0.976 119.056 119.950 0.137 0.000 2.603 64 F HA 0.594 5.122 4.527 0.002 0.000 0.317 64 F C 0.433 176.315 175.800 0.136 0.000 1.066 64 F CA -0.695 57.411 58.000 0.177 0.000 0.941 64 F CB 2.097 41.249 39.000 0.254 0.000 1.291 64 F HN -0.132 nan 8.300 nan 0.000 0.472 65 G N 0.431 109.438 108.800 0.345 0.000 2.482 65 G HA2 0.631 4.592 3.960 0.002 0.000 0.317 65 G HA3 0.631 4.592 3.960 0.002 0.000 0.317 65 G C -2.106 172.839 174.900 0.075 0.000 1.241 65 G CA -0.828 44.377 45.100 0.175 0.000 0.967 65 G HN 0.474 nan 8.290 nan 0.000 0.482 66 V N 2.131 122.069 119.914 0.040 0.000 2.487 66 V HA 0.534 4.655 4.120 0.002 0.000 0.298 66 V C -0.307 175.788 176.094 0.001 0.000 1.028 66 V CA -0.533 61.745 62.300 -0.036 0.000 0.860 66 V CB 1.330 33.146 31.823 -0.012 0.000 0.991 66 V HN 0.586 nan 8.190 nan 0.000 0.427 67 L N 4.279 125.485 121.223 -0.028 0.000 2.385 67 L HA 0.923 5.264 4.340 0.002 0.000 0.273 67 L C -0.106 176.759 176.870 -0.009 0.000 0.990 67 L CA -0.578 54.267 54.840 0.008 0.000 0.821 67 L CB 2.092 44.164 42.059 0.021 0.000 1.279 67 L HN 0.719 nan 8.230 nan 0.000 0.412 68 A N 2.359 125.187 122.820 0.013 0.000 2.371 68 A HA 0.877 5.198 4.320 0.002 0.000 0.311 68 A C -0.491 177.087 177.584 -0.010 0.000 1.068 68 A CA -0.511 51.525 52.037 -0.002 0.000 0.744 68 A CB 1.505 20.514 19.000 0.015 0.000 1.239 68 A HN 0.939 nan 8.150 nan 0.000 0.435 69 C N -0.698 118.576 119.300 -0.044 0.000 3.275 69 C HA 0.880 5.341 4.460 0.002 0.000 0.373 69 C C 1.688 176.630 174.990 -0.080 0.000 1.934 69 C CA 0.165 59.142 59.018 -0.069 0.000 1.228 69 C CB 0.945 28.617 27.740 -0.114 0.000 2.317 69 C HN 1.345 nan 8.230 nan 0.000 0.437 70 G N 0.889 109.630 108.800 -0.099 0.000 2.514 70 G HA2 -0.128 3.833 3.960 0.002 0.000 0.217 70 G HA3 -0.128 3.833 3.960 0.002 0.000 0.217 70 G C 1.484 176.341 174.900 -0.072 0.000 1.198 70 G CA 2.263 47.315 45.100 -0.081 0.000 0.780 70 G HN 1.574 nan 8.290 nan 0.000 0.565 71 S N -1.592 114.052 115.700 -0.093 0.000 2.505 71 S HA 0.402 4.873 4.470 0.002 0.000 0.216 71 S C 1.949 176.502 174.600 -0.079 0.000 1.018 71 S CA 0.915 59.068 58.200 -0.079 0.000 0.911 71 S CB 0.466 63.614 63.200 -0.086 0.000 0.818 71 S HN 1.696 nan 8.310 nan 0.000 0.497 72 G N 1.751 110.489 108.800 -0.103 0.000 2.234 72 G HA2 -0.303 3.658 3.960 0.002 0.000 0.260 72 G HA3 -0.303 3.658 3.960 0.002 0.000 0.260 72 G C 0.715 175.549 174.900 -0.110 0.000 0.987 72 G CA 0.489 45.532 45.100 -0.094 0.000 0.625 72 G HN 0.541 nan 8.290 nan 0.000 0.532 73 I N 1.146 121.638 120.570 -0.130 0.000 2.202 73 I HA -0.007 4.164 4.170 0.002 0.000 0.242 73 I C 3.022 179.052 176.117 -0.144 0.000 1.091 73 I CA 1.743 62.977 61.300 -0.111 0.000 1.368 73 I CB -0.561 37.382 38.000 -0.095 0.000 1.058 73 I HN 0.267 nan 8.210 nan 0.000 0.410 74 G N 0.711 109.318 108.800 -0.322 0.000 2.422 74 G HA2 -0.207 3.754 3.960 0.002 0.000 0.218 74 G HA3 -0.207 3.754 3.960 0.002 0.000 0.218 74 G C 1.664 176.490 174.900 -0.124 0.000 1.146 74 G CA 0.432 45.260 45.100 -0.453 0.000 0.769 74 G HN 0.104 nan 8.290 nan 0.000 0.547 75 M N 2.031 121.545 119.600 -0.142 0.000 2.108 75 M HA -0.092 4.389 4.480 0.002 0.000 0.261 75 M C 2.958 179.281 176.300 0.037 0.000 1.066 75 M CA 1.790 57.111 55.300 0.033 0.000 1.107 75 M CB -1.247 31.354 32.600 0.002 0.000 1.356 75 M HN 0.446 nan 8.290 nan 0.000 0.406 76 S N 0.220 115.918 115.700 -0.003 0.000 2.383 76 S HA -0.055 4.416 4.470 0.002 0.000 0.227 76 S C 1.982 176.600 174.600 0.030 0.000 1.026 76 S CA 0.830 59.036 58.200 0.010 0.000 0.981 76 S CB -0.810 62.388 63.200 -0.004 0.000 0.818 76 S HN 0.440 nan 8.310 nan 0.000 0.472 77 I N 2.488 123.080 120.570 0.037 0.000 2.142 77 I HA -0.118 4.053 4.170 0.002 0.000 0.240 77 I C 3.141 179.301 176.117 0.072 0.000 1.078 77 I CA 1.257 62.589 61.300 0.053 0.000 1.343 77 I CB -0.728 37.310 38.000 0.063 0.000 1.046 77 I HN 0.422 nan 8.210 nan 0.000 0.405 78 A N 0.675 123.566 122.820 0.119 0.000 1.877 78 A HA -0.175 4.146 4.320 0.002 0.000 0.216 78 A C 2.520 180.146 177.584 0.071 0.000 1.186 78 A CA 1.988 54.092 52.037 0.111 0.000 0.620 78 A CB -0.977 18.129 19.000 0.177 0.000 0.822 78 A HN 0.444 nan 8.150 nan 0.000 0.443 79 A N 0.018 122.882 122.820 0.072 0.000 1.933 79 A HA -0.178 4.144 4.320 0.002 0.000 0.218 79 A C 1.882 179.489 177.584 0.040 0.000 1.175 79 A CA 1.621 53.690 52.037 0.054 0.000 0.628 79 A CB -0.614 18.418 19.000 0.054 0.000 0.814 79 A HN 0.541 nan 8.150 nan 0.000 0.444 80 N N 0.034 118.756 118.700 0.037 0.000 2.453 80 N HA -0.091 4.650 4.740 0.002 0.000 0.183 80 N C 1.081 176.601 175.510 0.018 0.000 1.041 80 N CA 0.755 53.822 53.050 0.027 0.000 0.900 80 N CB -0.120 38.382 38.487 0.025 0.000 0.961 80 N HN 0.333 nan 8.380 nan 0.000 0.443 81 K N 0.576 120.987 120.400 0.018 0.000 2.442 81 K HA 0.054 4.375 4.320 0.002 0.000 0.198 81 K C 0.204 176.808 176.600 0.008 0.000 1.042 81 K CA 0.122 56.413 56.287 0.007 0.000 0.958 81 K CB -0.082 32.422 32.500 0.007 0.000 0.766 81 K HN 0.009 nan 8.250 nan 0.000 0.474 82 V N 3.835 123.757 119.914 0.013 0.000 2.406 82 V HA 0.147 4.269 4.120 0.002 0.000 0.272 82 V C -2.318 173.783 176.094 0.012 0.000 1.043 82 V CA -2.119 60.188 62.300 0.011 0.000 0.915 82 V CB 1.038 32.868 31.823 0.011 0.000 0.988 82 V HN -0.031 nan 8.190 nan 0.000 0.466 83 P HA 0.235 nan 4.420 nan 0.000 0.265 83 P C 1.009 178.314 177.300 0.009 0.000 1.193 83 P CA 1.262 64.370 63.100 0.013 0.000 0.765 83 P CB 0.684 32.392 31.700 0.014 0.000 0.823 84 G N 1.036 109.840 108.800 0.007 0.000 2.217 84 G HA2 -0.202 3.760 3.960 0.002 0.000 0.246 84 G HA3 -0.202 3.760 3.960 0.002 0.000 0.246 84 G C 0.011 174.913 174.900 0.003 0.000 0.990 84 G CA -0.177 44.923 45.100 0.000 0.000 0.627 84 G HN 0.537 nan 8.290 nan 0.000 0.522 85 V N 1.454 121.376 119.914 0.013 0.000 2.439 85 V HA 0.608 4.729 4.120 0.002 0.000 0.282 85 V C 0.594 176.705 176.094 0.029 0.000 1.039 85 V CA -0.429 61.887 62.300 0.027 0.000 0.913 85 V CB 1.440 33.282 31.823 0.033 0.000 0.983 85 V HN 0.326 nan 8.190 nan 0.000 0.460 86 R N 3.654 124.179 120.500 0.043 0.000 2.352 86 R HA 0.658 5.000 4.340 0.002 0.000 0.304 86 R C -0.475 175.877 176.300 0.088 0.000 1.104 86 R CA -0.273 55.855 56.100 0.048 0.000 0.991 86 R CB 1.651 31.964 30.300 0.021 0.000 1.140 86 R HN 0.773 nan 8.270 nan 0.000 0.540 87 A N 1.871 124.732 122.820 0.069 0.000 2.276 87 A HA 0.741 5.062 4.320 0.002 0.000 0.316 87 A C -0.356 177.258 177.584 0.049 0.000 1.229 87 A CA -0.548 51.526 52.037 0.062 0.000 0.851 87 A CB 1.163 20.187 19.000 0.039 0.000 1.165 87 A HN 0.677 nan 8.150 nan 0.000 0.513 88 A N 2.652 125.498 122.820 0.044 0.000 2.273 88 A HA 0.578 4.899 4.320 0.002 0.000 0.315 88 A C -0.556 177.018 177.584 -0.016 0.000 1.256 88 A CA -0.529 51.532 52.037 0.040 0.000 0.851 88 A CB 0.420 19.484 19.000 0.108 0.000 1.172 88 A HN 1.254 nan 8.150 nan 0.000 0.508 89 L N 3.595 124.821 121.223 0.004 0.000 2.385 89 L HA 0.418 4.760 4.340 0.002 0.000 0.281 89 L C -0.469 176.424 176.870 0.038 0.000 1.106 89 L CA 0.022 54.863 54.840 0.001 0.000 0.856 89 L CB -0.394 41.671 42.059 0.011 0.000 1.186 89 L HN 0.661 nan 8.230 nan 0.000 0.453 90 C N 5.324 124.626 119.300 0.003 0.000 2.435 90 C HA 0.545 5.006 4.460 0.002 0.000 0.333 90 C C 1.051 176.068 174.990 0.047 0.000 1.202 90 C CA -0.470 58.550 59.018 0.003 0.000 1.830 90 C CB 1.316 29.015 27.740 -0.069 0.000 2.326 90 C HN 0.951 nan 8.230 nan 0.000 0.507 91 H N 0.215 119.284 119.070 -0.001 0.000 3.233 91 H HA 0.265 4.822 4.556 0.002 0.000 0.263 91 H C -0.652 174.686 175.328 0.017 0.000 1.168 91 H CA 0.052 56.101 56.048 0.001 0.000 1.159 91 H CB 0.494 30.260 29.762 0.006 0.000 1.593 91 H HN 0.791 nan 8.280 nan 0.000 0.580 92 D N -0.650 119.565 120.400 -0.308 0.000 2.713 92 D HA -0.047 4.594 4.640 0.002 0.000 0.306 92 D C 0.686 176.937 176.300 -0.083 0.000 1.299 92 D CA -0.595 53.309 54.000 -0.161 0.000 0.823 92 D CB 0.626 41.327 40.800 -0.165 0.000 1.353 92 D HN -0.039 nan 8.370 nan 0.000 0.447 93 H N -0.469 118.554 119.070 -0.078 0.000 2.352 93 H HA -0.195 4.362 4.556 0.002 0.000 0.299 93 H C 1.248 176.552 175.328 -0.040 0.000 1.097 93 H CA 1.999 58.016 56.048 -0.051 0.000 1.311 93 H CB -0.089 29.657 29.762 -0.028 0.000 1.377 93 H HN 0.511 nan 8.280 nan 0.000 0.504 94 Y N 2.028 122.328 120.300 -0.000 0.000 2.114 94 Y HA -0.260 4.291 4.550 0.002 0.000 0.284 94 Y C 3.031 178.853 175.900 -0.131 0.000 1.143 94 Y CA 3.059 61.134 58.100 -0.042 0.000 1.135 94 Y CB -0.655 37.806 38.460 0.002 0.000 0.980 94 Y HN 0.373 nan 8.280 nan 0.000 0.499 95 T N -1.362 113.132 114.554 -0.100 0.000 2.788 95 T HA -0.191 4.161 4.350 0.002 0.000 0.268 95 T C 2.082 176.683 174.700 -0.164 0.000 1.044 95 T CA 1.271 63.286 62.100 -0.143 0.000 1.139 95 T CB -1.122 67.681 68.868 -0.108 0.000 0.867 95 T HN 0.394 nan 8.240 nan 0.000 0.454 96 A N 2.186 124.907 122.820 -0.165 0.000 1.883 96 A HA 0.254 4.576 4.320 0.002 0.000 0.217 96 A C 2.865 180.345 177.584 -0.174 0.000 1.186 96 A CA 2.153 54.136 52.037 -0.089 0.000 0.624 96 A CB -1.501 17.430 19.000 -0.116 0.000 0.822 96 A HN 0.753 nan 8.150 nan 0.000 0.444 97 A N -1.026 121.574 122.820 -0.366 0.000 1.877 97 A HA -0.116 4.205 4.320 0.002 0.000 0.216 97 A C 2.158 179.507 177.584 -0.393 0.000 1.186 97 A CA 2.095 53.894 52.037 -0.397 0.000 0.620 97 A CB -0.505 18.216 19.000 -0.464 0.000 0.822 97 A HN 0.415 nan 8.150 nan 0.000 0.443 98 M N 1.004 120.297 119.600 -0.512 0.000 2.213 98 M HA -0.125 4.356 4.480 0.002 0.000 0.263 98 M C 2.431 178.534 176.300 -0.328 0.000 1.062 98 M CA 1.915 56.872 55.300 -0.571 0.000 1.105 98 M CB -1.690 30.511 32.600 -0.665 0.000 1.385 98 M HN 0.692 nan 8.290 nan 0.000 0.417 99 S N 0.106 115.701 115.700 -0.174 0.000 2.400 99 S HA -0.126 4.346 4.470 0.002 0.000 0.232 99 S C 2.015 176.564 174.600 -0.085 0.000 1.025 99 S CA 0.792 58.969 58.200 -0.039 0.000 0.993 99 S CB -0.175 63.092 63.200 0.112 0.000 0.808 99 S HN 0.371 nan 8.310 nan 0.000 0.478 100 R N 1.001 121.388 120.500 -0.189 0.000 2.057 100 R HA 0.334 4.676 4.340 0.002 0.000 0.224 100 R C 2.415 178.702 176.300 -0.021 0.000 1.136 100 R CA 1.099 57.079 56.100 -0.200 0.000 0.968 100 R CB -1.122 28.980 30.300 -0.331 0.000 0.863 100 R HN 0.484 nan 8.270 nan 0.000 0.433 101 I N -0.046 120.451 120.570 -0.122 0.000 2.163 101 I HA -0.294 3.877 4.170 0.002 0.000 0.243 101 I C 2.158 178.248 176.117 -0.045 0.000 1.085 101 I CA 1.685 62.925 61.300 -0.099 0.000 1.347 101 I CB -0.316 37.513 38.000 -0.285 0.000 1.044 101 I HN 0.280 nan 8.210 nan 0.000 0.408 102 H N -0.303 118.642 119.070 -0.208 0.000 2.370 102 H HA 0.107 4.664 4.556 0.002 0.000 0.304 102 H C 1.313 176.531 175.328 -0.182 0.000 1.055 102 H CA 0.760 56.531 56.048 -0.462 0.000 1.373 102 H CB 0.247 29.825 29.762 -0.306 0.000 1.423 102 H HN 0.270 nan 8.280 nan 0.000 0.533 103 N N 0.691 119.403 118.700 0.019 0.000 2.236 103 N HA -0.052 4.689 4.740 0.002 0.000 0.196 103 N C -0.232 175.163 175.510 -0.193 0.000 1.114 103 N CA 0.308 53.334 53.050 -0.041 0.000 0.859 103 N CB 0.664 39.154 38.487 0.005 0.000 0.982 103 N HN 0.232 nan 8.380 nan 0.000 0.493 104 D N 1.474 121.697 120.400 -0.294 0.000 2.692 104 D HA -0.193 4.448 4.640 0.002 0.000 0.233 104 D C -0.194 175.986 176.300 -0.201 0.000 1.172 104 D CA 0.334 54.058 54.000 -0.461 0.000 0.636 104 D CB -1.034 39.022 40.800 -1.240 0.000 1.028 104 D HN 0.410 nan 8.370 nan 0.000 0.419 105 A N 1.259 124.035 122.820 -0.072 0.000 2.511 105 A HA 0.298 4.619 4.320 0.002 0.000 0.242 105 A C 1.364 179.087 177.584 0.231 0.000 1.069 105 A CA 0.377 52.476 52.037 0.104 0.000 0.763 105 A CB 0.279 19.440 19.000 0.269 0.000 1.001 105 A HN 0.544 nan 8.150 nan 0.000 0.498 106 N N 0.956 119.838 118.700 0.304 0.000 2.220 106 N HA 0.179 4.920 4.740 0.002 0.000 0.195 106 N C -0.334 175.510 175.510 0.555 0.000 1.123 106 N CA 0.227 53.534 53.050 0.428 0.000 0.874 106 N CB 0.179 38.749 38.487 0.139 0.000 0.995 106 N HN 0.500 nan 8.380 nan 0.000 0.498 107 I N 0.649 121.468 120.570 0.414 0.000 2.498 107 I HA 0.329 4.501 4.170 0.002 0.000 0.290 107 I C -1.094 174.939 176.117 -0.141 0.000 1.032 107 I CA -1.329 60.069 61.300 0.164 0.000 1.073 107 I CB 2.851 40.902 38.000 0.086 0.000 1.251 107 I HN -0.211 nan 8.210 nan 0.000 0.426 108 V N 6.346 125.889 119.914 -0.618 0.000 2.435 108 V HA 0.473 4.594 4.120 0.002 0.000 0.290 108 V C -0.585 175.287 176.094 -0.369 0.000 1.030 108 V CA -0.115 61.686 62.300 -0.832 0.000 0.881 108 V CB 1.353 32.203 31.823 -1.621 0.000 0.983 108 V HN 0.892 nan 8.190 nan 0.000 0.445 109 C N 6.267 125.429 119.300 -0.230 0.000 2.417 109 C HA 0.856 5.318 4.460 0.002 0.000 0.324 109 C C -0.075 174.853 174.990 -0.104 0.000 1.240 109 C CA -0.713 58.231 59.018 -0.125 0.000 1.632 109 C CB 0.961 28.659 27.740 -0.071 0.000 2.241 109 C HN 0.921 nan 8.230 nan 0.000 0.499 110 V N 0.487 120.356 119.914 -0.075 0.000 3.007 110 V HA 0.999 5.120 4.120 0.002 0.000 0.311 110 V C -0.129 175.942 176.094 -0.037 0.000 1.120 110 V CA -0.393 61.878 62.300 -0.049 0.000 0.980 110 V CB 1.675 33.471 31.823 -0.045 0.000 1.033 110 V HN 1.071 nan 8.190 nan 0.000 0.429 111 G N 0.965 109.750 108.800 -0.026 0.000 2.415 111 G HA2 0.419 4.380 3.960 0.002 0.000 0.317 111 G HA3 0.419 4.380 3.960 0.002 0.000 0.317 111 G C 0.273 175.161 174.900 -0.020 0.000 1.152 111 G CA -0.088 44.993 45.100 -0.032 0.000 0.956 111 G HN 0.929 nan 8.290 nan 0.000 0.458 112 E N 2.097 122.284 120.200 -0.022 0.000 2.204 112 E HA -0.089 4.262 4.350 0.002 0.000 0.194 112 E C 1.508 178.100 176.600 -0.015 0.000 0.989 112 E CA 0.583 56.976 56.400 -0.012 0.000 0.824 112 E CB 0.269 29.961 29.700 -0.013 0.000 0.756 112 E HN 0.370 nan 8.360 nan 0.000 0.477 113 R N -0.358 120.127 120.500 -0.024 0.000 2.312 113 R HA 0.065 4.406 4.340 0.002 0.000 0.205 113 R C 1.944 178.232 176.300 -0.019 0.000 0.904 113 R CA 1.006 57.093 56.100 -0.022 0.000 1.052 113 R CB 0.068 30.349 30.300 -0.030 0.000 1.014 113 R HN 0.280 nan 8.270 nan 0.000 0.503 114 T N -3.737 110.806 114.554 -0.017 0.000 3.038 114 T HA 0.145 4.496 4.350 0.002 0.000 0.244 114 T C 0.817 175.517 174.700 -0.001 0.000 1.016 114 T CA 0.160 62.252 62.100 -0.013 0.000 1.098 114 T CB 0.361 69.218 68.868 -0.019 0.000 0.954 114 T HN -0.137 nan 8.240 nan 0.000 0.469 115 T N 2.149 116.706 114.554 0.004 0.000 2.779 115 T HA 0.659 5.010 4.350 0.002 0.000 0.280 115 T C 0.475 175.178 174.700 0.005 0.000 0.987 115 T CA -0.558 61.550 62.100 0.013 0.000 0.966 115 T CB 1.376 70.257 68.868 0.022 0.000 0.933 115 T HN 0.504 nan 8.240 nan 0.000 0.442 116 G N 1.089 109.890 108.800 0.003 0.000 2.554 116 G HA2 0.276 4.237 3.960 0.002 0.000 0.238 116 G HA3 0.276 4.237 3.960 0.002 0.000 0.238 116 G C 1.481 176.378 174.900 -0.004 0.000 1.259 116 G CA -0.307 44.792 45.100 -0.001 0.000 0.843 116 G HN 0.756 nan 8.290 nan 0.000 0.582 117 V N -0.756 119.164 119.914 0.010 0.000 2.490 117 V HA -0.110 4.011 4.120 0.002 0.000 0.250 117 V C 2.089 178.155 176.094 -0.048 0.000 1.061 117 V CA 2.121 64.443 62.300 0.037 0.000 1.064 117 V CB -0.447 31.436 31.823 0.099 0.000 0.670 117 V HN 0.569 nan 8.190 nan 0.000 0.461 118 E N 0.659 120.818 120.200 -0.068 0.000 2.152 118 E HA -0.049 4.302 4.350 0.002 0.000 0.192 118 E C 2.331 178.839 176.600 -0.153 0.000 0.983 118 E CA 1.381 57.700 56.400 -0.135 0.000 0.818 118 E CB -0.244 29.406 29.700 -0.082 0.000 0.758 118 E HN 0.626 nan 8.360 nan 0.000 0.467 119 V N 1.306 121.164 119.914 -0.093 0.000 2.488 119 V HA -0.167 3.954 4.120 0.002 0.000 0.246 119 V C 2.360 178.397 176.094 -0.096 0.000 1.046 119 V CA 0.942 63.197 62.300 -0.075 0.000 1.053 119 V CB -0.358 31.448 31.823 -0.029 0.000 0.679 119 V HN 0.177 nan 8.190 nan 0.000 0.458 120 I N 0.090 120.607 120.570 -0.088 0.000 2.163 120 I HA -0.310 3.861 4.170 0.002 0.000 0.243 120 I C 2.748 178.751 176.117 -0.189 0.000 1.085 120 I CA 2.002 63.257 61.300 -0.075 0.000 1.347 120 I CB -0.469 37.546 38.000 0.025 0.000 1.044 120 I HN 0.255 nan 8.210 nan 0.000 0.408 121 R N 1.172 121.375 120.500 -0.496 0.000 2.094 121 R HA -0.290 4.052 4.340 0.002 0.000 0.239 121 R C 2.269 178.335 176.300 -0.391 0.000 1.137 121 R CA 2.409 57.961 56.100 -0.914 0.000 0.943 121 R CB -0.350 29.185 30.300 -1.275 0.000 0.850 121 R HN 0.416 nan 8.270 nan 0.000 0.433 122 E N 0.175 120.224 120.200 -0.251 0.000 2.077 122 E HA -0.197 4.154 4.350 0.002 0.000 0.193 122 E C 2.073 178.621 176.600 -0.086 0.000 0.989 122 E CA 1.536 57.865 56.400 -0.119 0.000 0.800 122 E CB -0.130 29.536 29.700 -0.056 0.000 0.746 122 E HN 0.479 nan 8.360 nan 0.000 0.452 123 I N 0.721 121.233 120.570 -0.097 0.000 2.163 123 I HA -0.317 3.854 4.170 0.002 0.000 0.243 123 I C 2.384 178.447 176.117 -0.090 0.000 1.085 123 I CA 1.200 62.445 61.300 -0.092 0.000 1.347 123 I CB -0.205 37.738 38.000 -0.096 0.000 1.044 123 I HN 0.227 nan 8.210 nan 0.000 0.408 124 I N 0.320 120.829 120.570 -0.102 0.000 2.252 124 I HA -0.285 3.886 4.170 0.002 0.000 0.245 124 I C 2.403 178.455 176.117 -0.109 0.000 1.102 124 I CA 1.525 62.770 61.300 -0.092 0.000 1.385 124 I CB -0.202 37.783 38.000 -0.025 0.000 1.064 124 I HN 0.136 nan 8.210 nan 0.000 0.414 125 I N 0.151 120.650 120.570 -0.118 0.000 2.179 125 I HA -0.283 3.888 4.170 0.002 0.000 0.242 125 I C 2.521 178.553 176.117 -0.142 0.000 1.088 125 I CA 1.583 62.800 61.300 -0.138 0.000 1.357 125 I CB -0.589 37.355 38.000 -0.094 0.000 1.051 125 I HN 0.217 nan 8.210 nan 0.000 0.409 126 T N 0.814 115.302 114.554 -0.109 0.000 2.720 126 T HA -0.228 4.124 4.350 0.002 0.000 0.268 126 T C 1.703 176.301 174.700 -0.169 0.000 1.037 126 T CA 1.580 63.591 62.100 -0.149 0.000 1.144 126 T CB -0.477 68.241 68.868 -0.249 0.000 0.864 126 T HN 0.269 nan 8.240 nan 0.000 0.444 127 F N 1.479 121.251 119.950 -0.297 0.000 2.102 127 F HA -0.006 4.522 4.527 0.002 0.000 0.298 127 F C 1.912 177.440 175.800 -0.453 0.000 1.105 127 F CA 1.173 58.975 58.000 -0.330 0.000 1.239 127 F CB -0.330 38.488 39.000 -0.304 0.000 0.991 127 F HN 0.044 nan 8.300 nan 0.000 0.474 128 L N -0.410 120.577 121.223 -0.393 0.000 2.109 128 L HA -0.178 4.163 4.340 0.002 0.000 0.207 128 L C 2.312 178.930 176.870 -0.420 0.000 1.086 128 L CA 1.259 55.658 54.840 -0.734 0.000 0.760 128 L CB -0.693 40.682 42.059 -1.140 0.000 0.910 128 L HN 0.192 nan 8.230 nan 0.000 0.437 129 Q N -0.976 118.669 119.800 -0.258 0.000 2.331 129 Q HA 0.014 4.355 4.340 0.002 0.000 0.203 129 Q C 0.205 176.178 176.000 -0.046 0.000 0.944 129 Q CA 0.424 56.200 55.803 -0.046 0.000 0.892 129 Q CB 0.243 28.966 28.738 -0.024 0.000 0.983 129 Q HN 0.352 nan 8.270 nan 0.000 0.482 130 T N 4.006 118.475 114.554 -0.143 0.000 2.761 130 T HA 0.219 4.570 4.350 0.002 0.000 0.296 130 T C -2.306 172.337 174.700 -0.095 0.000 0.934 130 T CA -1.200 60.822 62.100 -0.131 0.000 1.091 130 T CB 1.042 69.789 68.868 -0.201 0.000 0.896 130 T HN 0.069 nan 8.240 nan 0.000 0.515 131 P HA 0.286 nan 4.420 nan 0.000 0.279 131 P C -0.452 176.891 177.300 0.070 0.000 1.252 131 P CA -0.828 62.295 63.100 0.040 0.000 0.811 131 P CB 0.576 32.298 31.700 0.037 0.000 1.035 132 F N 2.133 122.064 119.950 -0.031 0.000 2.484 132 F HA 0.094 4.622 4.527 0.002 0.000 0.360 132 F C 1.780 177.588 175.800 0.013 0.000 1.101 132 F CA 0.012 57.998 58.000 -0.024 0.000 1.251 132 F CB 0.564 39.564 39.000 -0.001 0.000 1.132 132 F HN 0.387 nan 8.300 nan 0.000 0.570 133 S N 4.179 119.569 115.700 -0.517 0.000 2.382 133 S HA 0.037 4.508 4.470 0.002 0.000 0.228 133 S C 1.799 176.036 174.600 -0.605 0.000 1.027 133 S CA 1.157 59.107 58.200 -0.416 0.000 0.991 133 S CB -1.053 62.079 63.200 -0.113 0.000 0.823 133 S HN 1.960 nan 8.310 nan 0.000 0.469 134 G N 0.455 108.474 108.800 -1.302 0.000 2.176 134 G HA2 -0.252 3.710 3.960 0.002 0.000 0.253 134 G HA3 -0.252 3.710 3.960 0.002 0.000 0.253 134 G C -0.160 174.545 174.900 -0.325 0.000 0.979 134 G CA 0.321 44.980 45.100 -0.736 0.000 0.641 134 G HN 0.661 nan 8.290 nan 0.000 0.530 135 E N 0.385 120.424 120.200 -0.267 0.000 2.398 135 E HA 0.313 4.665 4.350 0.002 0.000 0.263 135 E C 1.300 177.815 176.600 -0.142 0.000 1.046 135 E CA 0.057 56.346 56.400 -0.186 0.000 0.908 135 E CB 0.641 30.190 29.700 -0.252 0.000 0.963 135 E HN 0.358 nan 8.360 nan 0.000 0.431 136 E N 3.005 123.136 120.200 -0.116 0.000 2.065 136 E HA -0.324 4.027 4.350 0.002 0.000 0.201 136 E C 2.030 178.600 176.600 -0.050 0.000 1.016 136 E CA 1.855 58.219 56.400 -0.059 0.000 0.818 136 E CB 0.039 29.706 29.700 -0.056 0.000 0.749 136 E HN 0.505 nan 8.360 nan 0.000 0.453 137 R N -0.444 119.974 120.500 -0.135 0.000 2.096 137 R HA -0.158 4.184 4.340 0.002 0.000 0.235 137 R C 1.931 178.245 176.300 0.023 0.000 1.127 137 R CA 1.920 57.963 56.100 -0.094 0.000 0.968 137 R CB -0.887 29.322 30.300 -0.152 0.000 0.861 137 R HN 0.417 nan 8.270 nan 0.000 0.440 138 H N 0.567 119.696 119.070 0.098 0.000 2.326 138 H HA -0.021 4.536 4.556 0.002 0.000 0.301 138 H C 2.337 177.805 175.328 0.234 0.000 1.081 138 H CA 1.188 57.353 56.048 0.196 0.000 1.334 138 H CB 0.121 30.087 29.762 0.340 0.000 1.385 138 H HN -0.053 nan 8.280 nan 0.000 0.504 139 V N 1.054 121.186 119.914 0.362 0.000 2.287 139 V HA -0.304 3.817 4.120 0.002 0.000 0.248 139 V C 2.496 178.677 176.094 0.144 0.000 1.053 139 V CA 2.104 64.561 62.300 0.262 0.000 1.027 139 V CB -0.517 31.427 31.823 0.201 0.000 0.646 139 V HN 0.369 nan 8.190 nan 0.000 0.447 140 R N -0.075 120.488 120.500 0.106 0.000 2.083 140 R HA -0.190 4.151 4.340 0.002 0.000 0.237 140 R C 2.565 178.907 176.300 0.071 0.000 1.137 140 R CA 1.861 58.002 56.100 0.069 0.000 0.951 140 R CB -0.184 30.142 30.300 0.044 0.000 0.851 140 R HN 0.435 nan 8.270 nan 0.000 0.434 141 R N 0.019 120.574 120.500 0.092 0.000 2.081 141 R HA -0.071 4.271 4.340 0.002 0.000 0.235 141 R C 2.355 178.694 176.300 0.066 0.000 1.131 141 R CA 1.725 57.873 56.100 0.080 0.000 0.960 141 R CB -0.367 29.993 30.300 0.100 0.000 0.856 141 R HN 0.277 nan 8.270 nan 0.000 0.436 142 I N 0.591 121.205 120.570 0.073 0.000 2.264 142 I HA -0.255 3.916 4.170 0.002 0.000 0.248 142 I C 2.453 178.584 176.117 0.023 0.000 1.111 142 I CA 1.209 62.525 61.300 0.027 0.000 1.382 142 I CB -0.171 37.817 38.000 -0.020 0.000 1.060 142 I HN 0.144 nan 8.210 nan 0.000 0.418 143 E N 1.555 121.778 120.200 0.038 0.000 2.106 143 E HA -0.203 4.148 4.350 0.002 0.000 0.192 143 E C 2.015 178.632 176.600 0.029 0.000 0.984 143 E CA 1.532 57.951 56.400 0.031 0.000 0.806 143 E CB -0.073 29.649 29.700 0.037 0.000 0.750 143 E HN 0.282 nan 8.360 nan 0.000 0.458 144 K N -0.073 120.347 120.400 0.034 0.000 2.103 144 K HA -0.103 4.218 4.320 0.002 0.000 0.207 144 K C 2.183 178.803 176.600 0.034 0.000 1.048 144 K CA 1.514 57.820 56.287 0.033 0.000 0.930 144 K CB -0.235 32.286 32.500 0.035 0.000 0.716 144 K HN 0.245 nan 8.250 nan 0.000 0.444 145 I N 0.335 120.924 120.570 0.032 0.000 2.252 145 I HA -0.265 3.906 4.170 0.002 0.000 0.245 145 I C 2.602 178.738 176.117 0.032 0.000 1.102 145 I CA 1.032 62.350 61.300 0.031 0.000 1.385 145 I CB -0.215 37.799 38.000 0.023 0.000 1.064 145 I HN 0.130 nan 8.210 nan 0.000 0.414 146 R N 1.065 121.580 120.500 0.024 0.000 2.081 146 R HA -0.182 4.160 4.340 0.002 0.000 0.235 146 R C 2.417 178.735 176.300 0.029 0.000 1.131 146 R CA 1.567 57.680 56.100 0.023 0.000 0.960 146 R CB -0.260 30.049 30.300 0.015 0.000 0.856 146 R HN 0.378 nan 8.270 nan 0.000 0.436 147 A N 0.959 123.797 122.820 0.029 0.000 1.883 147 A HA -0.183 4.138 4.320 0.002 0.000 0.217 147 A C 2.117 179.725 177.584 0.041 0.000 1.186 147 A CA 1.602 53.656 52.037 0.027 0.000 0.624 147 A CB -0.576 18.438 19.000 0.023 0.000 0.822 147 A HN 0.350 nan 8.150 nan 0.000 0.444 148 I N -0.493 120.114 120.570 0.061 0.000 2.163 148 I HA -0.305 3.866 4.170 0.002 0.000 0.243 148 I C 2.529 178.747 176.117 0.169 0.000 1.085 148 I CA 1.826 63.194 61.300 0.115 0.000 1.347 148 I CB -0.561 37.502 38.000 0.105 0.000 1.044 148 I HN 0.439 nan 8.210 nan 0.000 0.408 149 E N 0.933 121.196 120.200 0.105 0.000 2.049 149 E HA -0.267 4.084 4.350 0.002 0.000 0.198 149 E C 2.358 179.013 176.600 0.092 0.000 1.007 149 E CA 1.518 57.976 56.400 0.096 0.000 0.809 149 E CB -0.265 29.466 29.700 0.052 0.000 0.749 149 E HN 0.546 nan 8.360 nan 0.000 0.450 150 A N 1.290 124.142 122.820 0.053 0.000 1.933 150 A HA -0.208 4.114 4.320 0.002 0.000 0.218 150 A C 2.273 179.857 177.584 -0.000 0.000 1.175 150 A CA 1.911 53.963 52.037 0.025 0.000 0.628 150 A CB -0.675 18.333 19.000 0.012 0.000 0.814 150 A HN 0.341 nan 8.150 nan 0.000 0.444 151 S N -1.019 114.665 115.700 -0.026 0.000 2.507 151 S HA -0.046 4.425 4.470 0.002 0.000 0.235 151 S C 0.838 175.242 174.600 -0.327 0.000 0.988 151 S CA 0.352 58.455 58.200 -0.160 0.000 0.944 151 S CB -0.488 62.594 63.200 -0.196 0.000 0.762 151 S HN 0.664 nan 8.310 nan 0.000 0.526 152 H N 0.000 119.073 119.070 0.005 0.000 2.539 152 H HA 0.000 4.557 4.556 0.002 0.000 0.296 152 H CA 0.000 56.051 56.048 0.004 0.000 1.023 152 H CB 0.000 29.765 29.762 0.006 0.000 1.292 152 H HN 0.000 nan 8.280 nan 0.000 0.496