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 1mzb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVENSELRKA GLKVTLPRVK ILQMLDSAXQ RHMSAEDVYK ALMEAGEDVG DATA SEQUENCE LATVYRVLTQ FEAAGLVVRH NFDGGHAVFE LADSGHHDHM VCVDTGEVIE DATA SEQUENCE FMDAEIEKRQ KEIVRERGFE LVDHNLVLYV RKKK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 V N 1.185 121.090 119.914 -0.015 0.000 2.427 2 V HA -0.164 3.955 4.120 -0.002 0.000 0.248 2 V C 1.463 177.539 176.094 -0.031 0.000 1.051 2 V CA 2.362 64.650 62.300 -0.021 0.000 1.048 2 V CB -0.590 31.221 31.823 -0.020 0.000 0.666 2 V HN 0.840 nan 8.190 nan 0.000 0.456 3 E N 0.435 120.618 120.200 -0.029 0.000 2.106 3 E HA -0.157 4.191 4.350 -0.002 0.000 0.192 3 E C 2.066 178.642 176.600 -0.040 0.000 0.984 3 E CA 1.220 57.596 56.400 -0.040 0.000 0.806 3 E CB -0.344 29.342 29.700 -0.023 0.000 0.750 3 E HN 0.558 nan 8.360 nan 0.000 0.458 4 N N -0.115 118.571 118.700 -0.023 0.000 2.120 4 N HA -0.105 4.634 4.740 -0.002 0.000 0.188 4 N C 1.697 177.192 175.510 -0.026 0.000 1.024 4 N CA 1.391 54.430 53.050 -0.018 0.000 0.852 4 N CB -0.406 38.075 38.487 -0.010 0.000 1.003 4 N HN -0.002 nan 8.380 nan 0.000 0.424 5 S N 0.887 116.571 115.700 -0.028 0.000 2.368 5 S HA -0.095 4.374 4.470 -0.002 0.000 0.225 5 S C 1.700 176.274 174.600 -0.043 0.000 1.030 5 S CA 0.933 59.116 58.200 -0.029 0.000 0.999 5 S CB -0.238 62.947 63.200 -0.025 0.000 0.844 5 S HN 0.424 nan 8.310 nan 0.000 0.459 6 E N 1.035 121.199 120.200 -0.060 0.000 2.085 6 E HA -0.111 4.237 4.350 -0.002 0.000 0.194 6 E C 2.049 178.586 176.600 -0.105 0.000 0.994 6 E CA 0.965 57.311 56.400 -0.090 0.000 0.801 6 E CB -0.323 29.304 29.700 -0.121 0.000 0.743 6 E HN 0.419 nan 8.360 nan 0.000 0.453 7 L N 0.396 121.561 121.223 -0.098 0.000 2.056 7 L HA -0.172 4.166 4.340 -0.002 0.000 0.207 7 L C 2.604 179.451 176.870 -0.039 0.000 1.078 7 L CA 1.175 55.968 54.840 -0.078 0.000 0.749 7 L CB -0.299 41.739 42.059 -0.036 0.000 0.901 7 L HN 0.054 nan 8.230 nan 0.000 0.433 8 R N 0.091 120.573 120.500 -0.029 0.000 2.066 8 R HA -0.151 4.188 4.340 -0.002 0.000 0.232 8 R C 2.272 178.560 176.300 -0.020 0.000 1.131 8 R CA 1.134 57.224 56.100 -0.017 0.000 0.955 8 R CB -0.196 30.096 30.300 -0.013 0.000 0.851 8 R HN 0.078 nan 8.270 nan 0.000 0.432 9 K N 0.471 120.854 120.400 -0.028 0.000 2.211 9 K HA -0.090 4.229 4.320 -0.002 0.000 0.204 9 K C 1.473 178.056 176.600 -0.027 0.000 1.047 9 K CA 1.413 57.684 56.287 -0.027 0.000 0.935 9 K CB 0.002 32.483 32.500 -0.033 0.000 0.728 9 K HN 0.184 nan 8.250 nan 0.000 0.452 10 A N -0.385 122.413 122.820 -0.035 0.000 2.337 10 A HA 0.352 4.670 4.320 -0.002 0.000 0.227 10 A C 1.094 178.673 177.584 -0.008 0.000 1.259 10 A CA 0.398 52.418 52.037 -0.029 0.000 0.870 10 A CB -0.586 18.381 19.000 -0.056 0.000 0.927 10 A HN 0.298 nan 8.150 nan 0.000 0.497 11 G N -0.518 108.279 108.800 -0.005 0.000 2.249 11 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.273 11 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.273 11 G C -0.099 174.809 174.900 0.014 0.000 1.036 11 G CA 0.700 45.803 45.100 0.004 0.000 0.824 11 G HN 0.547 nan 8.290 nan 0.000 0.504 12 L N -0.538 120.695 121.223 0.017 0.000 2.356 12 L HA 0.732 5.070 4.340 -0.002 0.000 0.277 12 L C 0.843 177.731 176.870 0.031 0.000 0.996 12 L CA -0.695 54.167 54.840 0.037 0.000 0.822 12 L CB 1.491 43.593 42.059 0.072 0.000 1.256 12 L HN 0.258 nan 8.230 nan 0.000 0.413 13 K N 2.409 122.827 120.400 0.030 0.000 2.414 13 K HA 0.375 4.694 4.320 -0.002 0.000 0.272 13 K C -0.203 176.417 176.600 0.033 0.000 0.993 13 K CA -0.278 56.023 56.287 0.024 0.000 0.964 13 K CB 0.366 32.878 32.500 0.019 0.000 0.925 13 K HN 0.385 nan 8.250 nan 0.000 0.487 14 V N 3.200 123.129 119.914 0.025 0.000 2.470 14 V HA 0.420 4.539 4.120 -0.002 0.000 0.276 14 V C 0.825 176.936 176.094 0.029 0.000 1.040 14 V CA 0.320 62.638 62.300 0.029 0.000 1.008 14 V CB 0.458 32.291 31.823 0.017 0.000 0.990 14 V HN 1.113 nan 8.190 nan 0.000 0.477 15 T N 2.022 116.600 114.554 0.040 0.000 2.896 15 T HA 0.501 4.850 4.350 -0.002 0.000 0.297 15 T C 0.472 175.192 174.700 0.033 0.000 1.108 15 T CA -0.703 61.415 62.100 0.030 0.000 1.004 15 T CB 1.725 70.608 68.868 0.024 0.000 1.159 15 T HN 0.201 nan 8.240 nan 0.000 0.499 16 L N 1.712 122.948 121.223 0.021 0.000 2.012 16 L HA 0.173 4.512 4.340 -0.002 0.000 0.210 16 L C -0.905 175.978 176.870 0.023 0.000 1.073 16 L CA 1.881 56.733 54.840 0.020 0.000 0.748 16 L CB -1.255 40.811 42.059 0.012 0.000 0.891 16 L HN 0.581 nan 8.230 nan 0.000 0.431 17 P HA -0.143 nan 4.420 nan 0.000 0.217 17 P C 1.421 178.727 177.300 0.010 0.000 1.150 17 P CA 1.504 64.603 63.100 -0.001 0.000 0.832 17 P CB -0.044 31.642 31.700 -0.023 0.000 0.787 18 R N -0.740 119.788 120.500 0.045 0.000 2.092 18 R HA -0.054 4.285 4.340 -0.002 0.000 0.231 18 R C 2.096 178.538 176.300 0.236 0.000 1.119 18 R CA 1.077 57.276 56.100 0.165 0.000 0.970 18 R CB -1.111 29.319 30.300 0.217 0.000 0.864 18 R HN 0.104 nan 8.270 nan 0.000 0.440 19 V N 1.304 121.291 119.914 0.122 0.000 2.358 19 V HA -0.228 3.891 4.120 -0.002 0.000 0.246 19 V C 2.068 178.210 176.094 0.080 0.000 1.047 19 V CA 1.675 64.028 62.300 0.089 0.000 1.035 19 V CB -0.322 31.529 31.823 0.047 0.000 0.658 19 V HN 0.278 nan 8.190 nan 0.000 0.452 20 K N -0.253 120.182 120.400 0.059 0.000 2.097 20 K HA -0.088 4.231 4.320 -0.002 0.000 0.206 20 K C 2.021 178.656 176.600 0.057 0.000 1.049 20 K CA 1.498 57.811 56.287 0.043 0.000 0.933 20 K CB -0.256 32.258 32.500 0.022 0.000 0.717 20 K HN 0.400 nan 8.250 nan 0.000 0.442 21 I N 0.671 121.285 120.570 0.074 0.000 2.252 21 I HA -0.251 3.917 4.170 -0.002 0.000 0.245 21 I C 2.225 178.452 176.117 0.183 0.000 1.102 21 I CA 0.596 61.944 61.300 0.081 0.000 1.385 21 I CB -0.123 37.860 38.000 -0.029 0.000 1.064 21 I HN 0.096 nan 8.210 nan 0.000 0.414 22 L N 0.580 121.972 121.223 0.281 0.000 2.083 22 L HA -0.233 4.106 4.340 -0.002 0.000 0.209 22 L C 2.456 179.375 176.870 0.081 0.000 1.083 22 L CA 1.865 56.819 54.840 0.190 0.000 0.752 22 L CB -0.557 41.535 42.059 0.054 0.000 0.899 22 L HN 0.238 nan 8.230 nan 0.000 0.433 23 Q N -1.928 117.911 119.800 0.066 0.000 2.123 23 Q HA -0.215 4.124 4.340 -0.002 0.000 0.199 23 Q C 2.164 178.186 176.000 0.037 0.000 0.966 23 Q CA 1.655 57.480 55.803 0.037 0.000 0.845 23 Q CB -0.234 28.521 28.738 0.028 0.000 0.907 23 Q HN 0.429 nan 8.270 nan 0.000 0.439 24 M N 0.621 120.250 119.600 0.047 0.000 2.117 24 M HA -0.120 4.359 4.480 -0.002 0.000 0.262 24 M C 1.664 177.994 176.300 0.050 0.000 1.065 24 M CA 1.572 56.896 55.300 0.040 0.000 1.114 24 M CB -0.207 32.416 32.600 0.038 0.000 1.361 24 M HN 0.159 nan 8.290 nan 0.000 0.408 25 L N -0.477 120.788 121.223 0.070 0.000 2.083 25 L HA -0.238 4.101 4.340 -0.002 0.000 0.209 25 L C 1.987 178.885 176.870 0.048 0.000 1.083 25 L CA 1.164 56.049 54.840 0.075 0.000 0.752 25 L CB -1.049 41.075 42.059 0.108 0.000 0.899 25 L HN 0.260 nan 8.230 nan 0.000 0.433 26 D N -0.072 120.349 120.400 0.035 0.000 2.104 26 D HA -0.088 4.550 4.640 -0.002 0.000 0.194 26 D C 0.891 177.200 176.300 0.014 0.000 0.994 26 D CA 0.939 54.950 54.000 0.018 0.000 0.830 26 D CB -0.070 40.735 40.800 0.009 0.000 0.959 26 D HN 0.191 nan 8.370 nan 0.000 0.452 27 S N 0.448 116.159 115.700 0.017 0.000 2.465 27 S HA 0.601 5.070 4.470 -0.002 0.000 0.279 27 S C 0.164 174.773 174.600 0.016 0.000 1.201 27 S CA -0.824 57.384 58.200 0.013 0.000 1.053 27 S CB 1.882 65.089 63.200 0.012 0.000 0.953 27 S HN 0.274 nan 8.310 nan 0.000 0.488 31 R N 0.323 120.797 120.500 -0.043 0.000 2.127 31 R HA 0.032 4.371 4.340 -0.002 0.000 0.217 31 R C -0.081 175.977 176.300 -0.403 0.000 1.074 31 R CA 0.881 56.835 56.100 -0.243 0.000 0.991 31 R CB 0.160 30.243 30.300 -0.362 0.000 0.895 31 R HN 0.497 nan 8.270 nan 0.000 0.450 32 H N 0.141 119.310 119.070 0.166 0.000 2.632 32 H HA 0.311 4.865 4.556 -0.003 0.000 0.258 32 H C -0.536 174.930 175.328 0.231 0.000 1.278 32 H CA -0.256 55.924 56.048 0.219 0.000 1.352 32 H CB 0.581 30.498 29.762 0.259 0.000 1.418 32 H HN -0.119 nan 8.280 nan 0.000 0.513 33 M N 1.772 121.540 119.600 0.280 0.000 2.277 33 M HA 0.251 4.729 4.480 -0.002 0.000 0.350 33 M C 0.451 176.968 176.300 0.362 0.000 1.180 33 M CA -0.557 54.905 55.300 0.270 0.000 1.103 33 M CB 1.339 34.056 32.600 0.196 0.000 1.577 33 M HN 0.581 nan 8.290 nan 0.000 0.459 34 S N 1.832 117.730 115.700 0.330 0.000 2.681 34 S HA 0.501 4.969 4.470 -0.002 0.000 0.270 34 S C 1.045 175.849 174.600 0.339 0.000 1.209 34 S CA -0.296 58.143 58.200 0.399 0.000 0.988 34 S CB 1.256 64.607 63.200 0.253 0.000 1.006 34 S HN 0.758 nan 8.310 nan 0.000 0.558 35 A N 0.490 123.533 122.820 0.371 0.000 1.940 35 A HA -0.087 4.232 4.320 -0.002 0.000 0.219 35 A C 2.105 179.791 177.584 0.170 0.000 1.176 35 A CA 1.664 53.826 52.037 0.208 0.000 0.631 35 A CB -1.118 18.051 19.000 0.281 0.000 0.814 35 A HN 0.945 nan 8.150 nan 0.000 0.446 36 E N -0.291 120.006 120.200 0.162 0.000 2.106 36 E HA -0.171 4.177 4.350 -0.002 0.000 0.192 36 E C 1.388 178.097 176.600 0.183 0.000 0.984 36 E CA 1.055 57.553 56.400 0.163 0.000 0.806 36 E CB -0.167 29.591 29.700 0.096 0.000 0.750 36 E HN 0.550 nan 8.360 nan 0.000 0.458 37 D N 0.291 120.775 120.400 0.139 0.000 2.117 37 D HA -0.134 4.504 4.640 -0.002 0.000 0.197 37 D C 2.101 178.464 176.300 0.105 0.000 0.987 37 D CA 0.826 54.892 54.000 0.111 0.000 0.829 37 D CB -0.205 40.664 40.800 0.114 0.000 0.961 37 D HN 0.034 nan 8.370 nan 0.000 0.460 38 V N 0.777 120.764 119.914 0.121 0.000 2.261 38 V HA -0.275 3.844 4.120 -0.002 0.000 0.246 38 V C 2.272 178.421 176.094 0.090 0.000 1.047 38 V CA 1.512 63.864 62.300 0.088 0.000 1.015 38 V CB -0.755 31.105 31.823 0.060 0.000 0.642 38 V HN 0.164 nan 8.190 nan 0.000 0.446 39 Y N 1.375 121.680 120.300 0.007 0.000 2.114 39 Y HA -0.294 4.254 4.550 -0.003 0.000 0.282 39 Y C 2.499 178.402 175.900 0.005 0.000 1.165 39 Y CA 2.063 60.164 58.100 0.001 0.000 1.148 39 Y CB -0.313 38.149 38.460 0.005 0.000 0.972 39 Y HN 0.165 nan 8.280 nan 0.000 0.504 40 K N -0.071 120.289 120.400 -0.065 0.000 2.057 40 K HA -0.137 4.182 4.320 -0.002 0.000 0.207 40 K C 2.399 178.917 176.600 -0.138 0.000 1.049 40 K CA 1.179 57.375 56.287 -0.152 0.000 0.931 40 K CB -0.442 32.059 32.500 0.002 0.000 0.714 40 K HN 0.417 nan 8.250 nan 0.000 0.440 41 A N 1.373 124.156 122.820 -0.062 0.000 1.902 41 A HA -0.150 4.168 4.320 -0.002 0.000 0.217 41 A C 2.123 179.662 177.584 -0.075 0.000 1.181 41 A CA 1.314 53.324 52.037 -0.045 0.000 0.623 41 A CB -0.670 18.327 19.000 -0.006 0.000 0.818 41 A HN 0.166 nan 8.150 nan 0.000 0.443 42 L N -1.122 120.042 121.223 -0.097 0.000 2.046 42 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 42 L C 2.802 179.578 176.870 -0.156 0.000 1.077 42 L CA 1.059 55.837 54.840 -0.103 0.000 0.747 42 L CB -0.434 41.576 42.059 -0.082 0.000 0.896 42 L HN 0.342 nan 8.230 nan 0.000 0.432 43 M N -0.755 118.677 119.600 -0.279 0.000 2.175 43 M HA -0.205 4.274 4.480 -0.002 0.000 0.264 43 M C 2.151 178.359 176.300 -0.153 0.000 1.063 43 M CA 1.477 56.614 55.300 -0.272 0.000 1.119 43 M CB -1.013 31.326 32.600 -0.435 0.000 1.377 43 M HN 0.297 nan 8.290 nan 0.000 0.415 44 E N 0.306 120.429 120.200 -0.127 0.000 2.077 44 E HA -0.125 4.223 4.350 -0.002 0.000 0.193 44 E C 1.366 177.931 176.600 -0.058 0.000 0.989 44 E CA 1.250 57.605 56.400 -0.076 0.000 0.800 44 E CB 0.081 29.747 29.700 -0.056 0.000 0.746 44 E HN 0.428 nan 8.360 nan 0.000 0.452 45 A N 0.220 123.005 122.820 -0.059 0.000 2.236 45 A HA 0.171 4.490 4.320 -0.002 0.000 0.214 45 A C 1.438 178.997 177.584 -0.041 0.000 1.287 45 A CA 0.885 52.897 52.037 -0.041 0.000 0.909 45 A CB -0.990 17.990 19.000 -0.034 0.000 0.839 45 A HN 0.429 nan 8.150 nan 0.000 0.486 46 G N -0.539 108.230 108.800 -0.051 0.000 2.269 46 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.277 46 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.277 46 G C 0.116 174.991 174.900 -0.041 0.000 1.008 46 G CA 0.668 45.741 45.100 -0.044 0.000 0.774 46 G HN 0.592 nan 8.290 nan 0.000 0.511 47 E N -0.297 119.872 120.200 -0.051 0.000 2.376 47 E HA 0.340 4.688 4.350 -0.002 0.000 0.254 47 E C 0.079 176.659 176.600 -0.033 0.000 1.213 47 E CA -0.228 56.150 56.400 -0.037 0.000 0.945 47 E CB 0.560 30.239 29.700 -0.036 0.000 1.057 47 E HN 0.249 nan 8.360 nan 0.000 0.479 48 D N 0.197 120.590 120.400 -0.012 0.000 3.010 48 D HA 0.218 4.856 4.640 -0.002 0.000 0.347 48 D C -1.562 174.753 176.300 0.025 0.000 1.340 48 D CA -0.177 53.827 54.000 0.006 0.000 0.858 48 D CB 0.072 40.876 40.800 0.006 0.000 1.111 48 D HN -0.047 nan 8.370 nan 0.000 0.482 49 V N 0.883 120.821 119.914 0.040 0.000 2.409 49 V HA 0.715 4.834 4.120 -0.002 0.000 0.291 49 V C 1.208 177.402 176.094 0.167 0.000 1.020 49 V CA -0.930 61.411 62.300 0.068 0.000 0.848 49 V CB 1.541 33.392 31.823 0.047 0.000 0.990 49 V HN 0.324 nan 8.190 nan 0.000 0.430 50 G N 2.065 110.944 108.800 0.132 0.000 2.569 50 G HA2 0.346 4.304 3.960 -0.002 0.000 0.249 50 G HA3 0.346 4.304 3.960 -0.002 0.000 0.249 50 G C 0.730 175.670 174.900 0.067 0.000 1.216 50 G CA -0.385 44.804 45.100 0.147 0.000 0.845 50 G HN 0.688 nan 8.290 nan 0.000 0.568 51 L N 2.041 123.124 121.223 -0.233 0.000 2.012 51 L HA -0.087 4.252 4.340 -0.002 0.000 0.210 51 L C 2.963 179.752 176.870 -0.136 0.000 1.073 51 L CA 2.843 57.441 54.840 -0.404 0.000 0.748 51 L CB -0.755 40.836 42.059 -0.780 0.000 0.891 51 L HN 0.595 nan 8.230 nan 0.000 0.431 52 A N -1.928 120.830 122.820 -0.104 0.000 1.940 52 A HA -0.210 4.108 4.320 -0.002 0.000 0.219 52 A C 2.266 179.853 177.584 0.005 0.000 1.176 52 A CA 2.287 54.307 52.037 -0.028 0.000 0.631 52 A CB -1.138 17.840 19.000 -0.036 0.000 0.814 52 A HN 0.527 nan 8.150 nan 0.000 0.446 53 T N -0.574 113.970 114.554 -0.017 0.000 2.821 53 T HA -0.074 4.274 4.350 -0.002 0.000 0.267 53 T C 1.873 176.530 174.700 -0.072 0.000 1.046 53 T CA 1.370 63.450 62.100 -0.034 0.000 1.139 53 T CB -0.312 68.544 68.868 -0.021 0.000 0.871 53 T HN 0.160 nan 8.240 nan 0.000 0.454 54 V N 0.578 120.468 119.914 -0.040 0.000 2.295 54 V HA -0.180 3.939 4.120 -0.002 0.000 0.246 54 V C 2.025 178.018 176.094 -0.168 0.000 1.049 54 V CA 1.658 63.908 62.300 -0.083 0.000 1.024 54 V CB -0.672 31.165 31.823 0.023 0.000 0.648 54 V HN 0.503 nan 8.190 nan 0.000 0.447 55 Y N 1.117 121.303 120.300 -0.189 0.000 2.181 55 Y HA -0.194 4.355 4.550 -0.002 0.000 0.288 55 Y C 2.750 178.514 175.900 -0.225 0.000 1.146 55 Y CA 1.625 59.598 58.100 -0.212 0.000 1.164 55 Y CB -0.201 38.193 38.460 -0.111 0.000 0.982 55 Y HN 0.057 nan 8.280 nan 0.000 0.515 56 R N -0.383 120.019 120.500 -0.164 0.000 2.083 56 R HA -0.151 4.188 4.340 -0.002 0.000 0.237 56 R C 2.277 178.366 176.300 -0.351 0.000 1.137 56 R CA 1.686 57.658 56.100 -0.214 0.000 0.951 56 R CB -1.231 29.017 30.300 -0.087 0.000 0.851 56 R HN 0.335 nan 8.270 nan 0.000 0.434 57 V N 1.872 121.549 119.914 -0.395 0.000 2.343 57 V HA -0.213 3.905 4.120 -0.002 0.000 0.247 57 V C 2.541 178.109 176.094 -0.875 0.000 1.051 57 V CA 1.547 63.483 62.300 -0.607 0.000 1.036 57 V CB -0.501 30.944 31.823 -0.630 0.000 0.654 57 V HN 0.225 nan 8.190 nan 0.000 0.451 58 L N -0.354 120.389 121.223 -0.801 0.000 2.131 58 L HA -0.170 4.168 4.340 -0.002 0.000 0.210 58 L C 2.562 179.093 176.870 -0.565 0.000 1.092 58 L CA 1.815 56.158 54.840 -0.829 0.000 0.759 58 L CB -0.898 40.372 42.059 -1.314 0.000 0.903 58 L HN 0.346 nan 8.230 nan 0.000 0.435 59 T N -1.130 113.079 114.554 -0.574 0.000 2.904 59 T HA -0.158 4.190 4.350 -0.002 0.000 0.267 59 T C 1.897 176.514 174.700 -0.138 0.000 1.059 59 T CA 0.989 62.908 62.100 -0.302 0.000 1.137 59 T CB -0.048 68.578 68.868 -0.403 0.000 0.879 59 T HN 0.394 nan 8.240 nan 0.000 0.467 60 Q N -0.065 119.626 119.800 -0.182 0.000 2.079 60 Q HA -0.046 4.292 4.340 -0.002 0.000 0.200 60 Q C 1.984 178.066 176.000 0.136 0.000 0.974 60 Q CA 1.152 56.929 55.803 -0.044 0.000 0.840 60 Q CB -0.230 28.459 28.738 -0.081 0.000 0.898 60 Q HN 0.428 nan 8.270 nan 0.000 0.430 61 F N 1.420 121.321 119.950 -0.082 0.000 2.171 61 F HA -0.149 4.377 4.527 -0.002 0.000 0.300 61 F C 2.312 178.102 175.800 -0.017 0.000 1.090 61 F CA 0.966 58.937 58.000 -0.049 0.000 1.293 61 F CB -0.739 38.225 39.000 -0.060 0.000 1.013 61 F HN 0.215 nan 8.300 nan 0.000 0.486 62 E N 0.441 120.759 120.200 0.197 0.000 2.047 62 E HA -0.171 4.177 4.350 -0.002 0.000 0.191 62 E C 2.335 178.977 176.600 0.071 0.000 0.987 62 E CA 1.136 57.619 56.400 0.139 0.000 0.799 62 E CB -0.093 29.706 29.700 0.166 0.000 0.752 62 E HN 0.232 nan 8.360 nan 0.000 0.449 63 A N 1.218 124.072 122.820 0.057 0.000 1.933 63 A HA -0.065 4.253 4.320 -0.002 0.000 0.218 63 A C 2.324 179.927 177.584 0.031 0.000 1.175 63 A CA 1.817 53.872 52.037 0.031 0.000 0.628 63 A CB -0.557 18.456 19.000 0.022 0.000 0.814 63 A HN 0.378 nan 8.150 nan 0.000 0.444 64 A N -2.123 120.727 122.820 0.050 0.000 2.119 64 A HA 0.369 4.688 4.320 -0.002 0.000 0.217 64 A C 1.960 179.551 177.584 0.011 0.000 1.153 64 A CA 1.442 53.498 52.037 0.033 0.000 0.692 64 A CB -0.780 18.250 19.000 0.050 0.000 0.799 64 A HN 1.892 nan 8.150 nan 0.000 0.458 65 G N -1.578 107.232 108.800 0.017 0.000 2.176 65 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.232 65 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.232 65 G C 0.806 175.697 174.900 -0.014 0.000 0.986 65 G CA 0.396 45.496 45.100 -0.001 0.000 0.643 65 G HN 0.391 nan 8.290 nan 0.000 0.522 66 L N -0.025 121.180 121.223 -0.030 0.000 2.217 66 L HA 0.287 4.626 4.340 -0.002 0.000 0.211 66 L C 1.575 178.435 176.870 -0.018 0.000 1.107 66 L CA 1.504 56.288 54.840 -0.094 0.000 0.783 66 L CB -0.096 41.784 42.059 -0.298 0.000 0.919 66 L HN 0.548 nan 8.230 nan 0.000 0.442 67 V N -3.900 116.055 119.914 0.069 0.000 3.102 67 V HA 0.644 4.762 4.120 -0.002 0.000 0.312 67 V C -0.538 175.607 176.094 0.084 0.000 1.135 67 V CA -0.847 61.527 62.300 0.123 0.000 1.022 67 V CB 2.435 34.410 31.823 0.254 0.000 1.056 67 V HN -0.288 nan 8.190 nan 0.000 0.436 68 V N 2.409 122.349 119.914 0.043 0.000 2.628 68 V HA 0.644 4.763 4.120 -0.002 0.000 0.306 68 V C -0.029 175.937 176.094 -0.213 0.000 1.045 68 V CA -0.678 61.550 62.300 -0.119 0.000 0.905 68 V CB 1.753 33.455 31.823 -0.203 0.000 0.997 68 V HN 1.093 nan 8.190 nan 0.000 0.436 69 R N 2.489 122.769 120.500 -0.366 0.000 2.393 69 R HA 0.628 4.966 4.340 -0.002 0.000 0.310 69 R C -1.253 174.663 176.300 -0.641 0.000 0.968 69 R CA -0.454 55.309 56.100 -0.561 0.000 0.867 69 R CB 1.047 31.021 30.300 -0.543 0.000 1.124 69 R HN 0.909 nan 8.270 nan 0.000 0.450 70 H N 1.221 119.933 119.070 -0.596 0.000 2.821 70 H HA 0.330 4.885 4.556 -0.003 0.000 0.373 70 H C -0.877 173.948 175.328 -0.839 0.000 1.165 70 H CA -0.917 54.654 56.048 -0.795 0.000 1.154 70 H CB 1.958 30.901 29.762 -1.366 0.000 1.765 70 H HN 0.432 nan 8.280 nan 0.000 0.549 71 N N 2.476 120.814 118.700 -0.603 0.000 2.617 71 N HA 0.076 4.815 4.740 -0.002 0.000 0.263 71 N C -0.843 174.461 175.510 -0.344 0.000 1.074 71 N CA -0.202 52.578 53.050 -0.450 0.000 0.841 71 N CB 0.318 38.658 38.487 -0.246 0.000 1.221 71 N HN 0.408 nan 8.380 nan 0.000 0.529 72 F N 0.600 120.433 119.950 -0.194 0.000 2.387 72 F HA 0.104 4.629 4.527 -0.003 0.000 0.294 72 F C 1.860 177.658 175.800 -0.004 0.000 1.093 72 F CA 0.330 58.267 58.000 -0.105 0.000 1.420 72 F CB 0.170 39.046 39.000 -0.207 0.000 1.086 72 F HN 0.441 nan 8.300 nan 0.000 0.531 73 D N -1.591 118.872 120.400 0.105 0.000 2.398 73 D HA 0.238 4.877 4.640 -0.002 0.000 0.210 73 D C 1.882 178.211 176.300 0.048 0.000 1.094 73 D CA 0.711 54.772 54.000 0.101 0.000 0.839 73 D CB 0.107 40.984 40.800 0.128 0.000 0.963 73 D HN 0.306 nan 8.370 nan 0.000 0.506 74 G N -0.180 108.623 108.800 0.005 0.000 2.320 74 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.242 74 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.242 74 G C 1.194 176.090 174.900 -0.008 0.000 1.033 74 G CA 0.251 45.345 45.100 -0.011 0.000 0.620 74 G HN 0.769 nan 8.290 nan 0.000 0.517 75 G N -0.027 108.789 108.800 0.026 0.000 3.044 75 G HA2 0.490 4.449 3.960 -0.002 0.000 0.223 75 G HA3 0.490 4.449 3.960 -0.002 0.000 0.223 75 G C 0.388 175.365 174.900 0.127 0.000 1.123 75 G CA 0.990 46.130 45.100 0.066 0.000 0.765 75 G HN 1.389 nan 8.290 nan 0.000 0.546 76 H N -1.483 117.595 119.070 0.013 0.000 3.012 76 H HA 0.696 5.251 4.556 -0.002 0.000 0.367 76 H C -1.206 174.109 175.328 -0.021 0.000 1.211 76 H CA -0.683 55.375 56.048 0.017 0.000 1.139 76 H CB 1.391 31.182 29.762 0.049 0.000 1.838 76 H HN 0.017 nan 8.280 nan 0.000 0.550 77 A N 2.316 125.136 122.820 0.001 0.000 2.309 77 A HA 0.540 4.859 4.320 -0.002 0.000 0.298 77 A C -0.415 177.081 177.584 -0.146 0.000 1.165 77 A CA -0.594 51.312 52.037 -0.218 0.000 0.821 77 A CB 0.913 19.784 19.000 -0.217 0.000 1.102 77 A HN 0.406 nan 8.150 nan 0.000 0.500 78 V N 2.237 121.943 119.914 -0.348 0.000 2.581 78 V HA 0.560 4.678 4.120 -0.002 0.000 0.303 78 V C -1.055 174.891 176.094 -0.247 0.000 1.041 78 V CA -0.200 62.059 62.300 -0.068 0.000 0.907 78 V CB 1.358 33.190 31.823 0.014 0.000 0.994 78 V HN 0.727 nan 8.190 nan 0.000 0.442 79 F N 3.263 123.294 119.950 0.136 0.000 2.507 79 F HA 0.631 5.157 4.527 -0.003 0.000 0.325 79 F C 0.280 176.161 175.800 0.137 0.000 1.116 79 F CA -0.506 57.553 58.000 0.098 0.000 0.930 79 F CB 1.821 40.865 39.000 0.073 0.000 1.146 79 F HN 0.587 nan 8.300 nan 0.000 0.447 80 E N 2.841 123.215 120.200 0.290 0.000 2.383 80 E HA 0.569 4.917 4.350 -0.002 0.000 0.275 80 E C -1.417 175.285 176.600 0.169 0.000 0.918 80 E CA -1.053 55.479 56.400 0.220 0.000 0.764 80 E CB 2.169 32.016 29.700 0.245 0.000 1.252 80 E HN 0.458 nan 8.360 nan 0.000 0.449 81 L N 1.159 122.452 121.223 0.116 0.000 2.499 81 L HA 0.116 4.455 4.340 -0.002 0.000 0.281 81 L C 1.138 178.052 176.870 0.073 0.000 1.234 81 L CA 0.390 55.275 54.840 0.075 0.000 0.839 81 L CB 0.419 42.501 42.059 0.038 0.000 1.104 81 L HN 0.933 nan 8.230 nan 0.000 0.500 82 A N 1.172 124.018 122.820 0.043 0.000 1.924 82 A HA -0.079 4.239 4.320 -0.002 0.000 0.211 82 A C 1.815 179.417 177.584 0.029 0.000 1.198 82 A CA 0.613 52.674 52.037 0.039 0.000 0.657 82 A CB -0.273 18.736 19.000 0.016 0.000 0.852 82 A HN 0.921 nan 8.150 nan 0.000 0.454 83 D N 1.747 122.152 120.400 0.008 0.000 2.203 83 D HA -0.147 4.492 4.640 -0.002 0.000 0.199 83 D C 1.293 177.600 176.300 0.013 0.000 0.997 83 D CA 1.251 55.252 54.000 0.001 0.000 0.863 83 D CB -1.149 39.640 40.800 -0.018 0.000 0.928 83 D HN 0.456 nan 8.370 nan 0.000 0.458 84 S N 0.158 115.870 115.700 0.019 0.000 2.572 84 S HA 0.306 4.774 4.470 -0.002 0.000 0.267 84 S C 1.054 175.672 174.600 0.030 0.000 1.361 84 S CA -0.316 57.896 58.200 0.019 0.000 1.009 84 S CB 0.713 63.923 63.200 0.018 0.000 0.888 84 S HN 0.412 nan 8.310 nan 0.000 0.553 85 G N 0.236 109.050 108.800 0.023 0.000 2.562 85 G HA2 0.192 4.150 3.960 -0.002 0.000 0.233 85 G HA3 0.192 4.150 3.960 -0.002 0.000 0.233 85 G C -0.045 174.887 174.900 0.054 0.000 1.266 85 G CA -0.154 44.969 45.100 0.038 0.000 0.852 85 G HN 1.040 nan 8.290 nan 0.000 0.581 86 H N -0.331 118.727 119.070 -0.020 0.000 2.790 86 H HA 0.516 5.071 4.556 -0.002 0.000 0.358 86 H C 0.441 175.718 175.328 -0.085 0.000 1.103 86 H CA 1.324 57.350 56.048 -0.037 0.000 1.426 86 H CB 0.153 29.907 29.762 -0.014 0.000 1.424 86 H HN 0.947 nan 8.280 nan 0.000 0.599 87 H N 2.379 120.933 119.070 -0.859 0.000 3.086 87 H HA 0.367 4.922 4.556 -0.002 0.000 0.353 87 H C -1.111 173.593 175.328 -1.039 0.000 1.134 87 H CA -0.673 54.868 56.048 -0.845 0.000 1.248 87 H CB 0.954 30.426 29.762 -0.483 0.000 1.878 87 H HN 0.775 nan 8.280 nan 0.000 0.527 88 D N 0.037 119.755 120.400 -1.137 0.000 2.588 88 D HA 0.481 5.120 4.640 -0.002 0.000 0.268 88 D C -0.581 175.062 176.300 -1.095 0.000 1.176 88 D CA -0.194 53.256 54.000 -0.918 0.000 1.080 88 D CB 1.415 41.651 40.800 -0.941 0.000 1.186 88 D HN 0.760 nan 8.370 nan 0.000 0.619 89 H N -1.071 117.787 119.070 -0.354 0.000 2.894 89 H HA 0.434 4.988 4.556 -0.002 0.000 0.367 89 H C -0.650 174.686 175.328 0.014 0.000 1.144 89 H CA -0.520 55.404 56.048 -0.206 0.000 1.180 89 H CB 1.732 31.155 29.762 -0.564 0.000 1.758 89 H HN 0.026 nan 8.280 nan 0.000 0.541 90 M N 2.268 121.922 119.600 0.090 0.000 2.336 90 M HA 0.507 4.985 4.480 -0.002 0.000 0.342 90 M C -1.017 175.153 176.300 -0.217 0.000 1.128 90 M CA -0.928 54.330 55.300 -0.070 0.000 1.016 90 M CB 1.767 34.310 32.600 -0.094 0.000 1.665 90 M HN 0.249 nan 8.290 nan 0.000 0.445 91 V N 2.258 122.022 119.914 -0.250 0.000 2.487 91 V HA 0.273 4.392 4.120 -0.002 0.000 0.298 91 V C -0.657 175.411 176.094 -0.043 0.000 1.028 91 V CA -0.971 61.202 62.300 -0.210 0.000 0.860 91 V CB 1.758 33.448 31.823 -0.221 0.000 0.991 91 V HN 0.933 nan 8.190 nan 0.000 0.427 92 C N 5.098 124.379 119.300 -0.031 0.000 2.540 92 C HA 0.165 4.624 4.460 -0.002 0.000 0.377 92 C C 2.130 177.151 174.990 0.051 0.000 1.274 92 C CA -0.117 58.907 59.018 0.010 0.000 1.718 92 C CB -0.194 27.544 27.740 -0.004 0.000 2.391 92 C HN 0.886 nan 8.230 nan 0.000 0.565 93 V N 1.371 121.334 119.914 0.082 0.000 2.407 93 V HA -0.147 3.971 4.120 -0.002 0.000 0.248 93 V C 1.646 177.769 176.094 0.049 0.000 1.055 93 V CA 2.152 64.503 62.300 0.086 0.000 1.049 93 V CB -0.390 31.475 31.823 0.069 0.000 0.662 93 V HN 0.760 nan 8.190 nan 0.000 0.455 94 D N 1.014 121.435 120.400 0.035 0.000 2.194 94 D HA -0.047 4.592 4.640 -0.002 0.000 0.204 94 D C 2.359 178.676 176.300 0.028 0.000 0.964 94 D CA 2.062 56.077 54.000 0.025 0.000 0.846 94 D CB 0.031 40.841 40.800 0.017 0.000 0.962 94 D HN 0.786 nan 8.370 nan 0.000 0.490 95 T N -4.183 110.388 114.554 0.029 0.000 2.990 95 T HA 0.359 4.707 4.350 -0.002 0.000 0.250 95 T C 1.691 176.417 174.700 0.043 0.000 1.041 95 T CA 0.804 62.922 62.100 0.031 0.000 1.010 95 T CB 0.960 69.841 68.868 0.022 0.000 1.003 95 T HN 0.146 nan 8.240 nan 0.000 0.499 96 G N 1.474 110.302 108.800 0.046 0.000 2.176 96 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.253 96 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.253 96 G C -0.148 174.766 174.900 0.024 0.000 0.979 96 G CA 0.238 45.374 45.100 0.061 0.000 0.641 96 G HN 0.851 nan 8.290 nan 0.000 0.530 97 E N 0.435 120.637 120.200 0.004 0.000 2.415 97 E HA 0.361 4.710 4.350 -0.002 0.000 0.263 97 E C 0.001 176.543 176.600 -0.097 0.000 0.995 97 E CA -0.140 56.248 56.400 -0.020 0.000 0.915 97 E CB 0.595 30.289 29.700 -0.011 0.000 0.951 97 E HN 0.168 nan 8.360 nan 0.000 0.449 98 V N 6.736 126.564 119.914 -0.142 0.000 2.417 98 V HA 0.362 4.481 4.120 -0.002 0.000 0.291 98 V C 0.038 176.035 176.094 -0.161 0.000 1.024 98 V CA -0.566 61.540 62.300 -0.323 0.000 0.861 98 V CB 1.348 32.777 31.823 -0.656 0.000 0.985 98 V HN 0.563 nan 8.190 nan 0.000 0.436 99 I N 4.059 124.544 120.570 -0.142 0.000 2.410 99 I HA 0.396 4.564 4.170 -0.002 0.000 0.286 99 I C 0.248 176.360 176.117 -0.009 0.000 1.009 99 I CA -0.393 60.885 61.300 -0.036 0.000 1.111 99 I CB 1.643 39.624 38.000 -0.030 0.000 1.262 99 I HN 0.599 nan 8.210 nan 0.000 0.443 100 E N 6.074 126.271 120.200 -0.006 0.000 2.366 100 E HA 0.502 4.851 4.350 -0.002 0.000 0.266 100 E C -1.131 175.471 176.600 0.003 0.000 1.051 100 E CA -0.192 56.122 56.400 -0.143 0.000 0.884 100 E CB 1.389 31.002 29.700 -0.146 0.000 1.006 100 E HN 0.436 nan 8.360 nan 0.000 0.417 101 F N -0.106 119.700 119.950 -0.240 0.000 2.686 101 F HA 0.638 5.164 4.527 -0.003 0.000 0.311 101 F C -1.293 174.412 175.800 -0.158 0.000 1.128 101 F CA -1.501 56.407 58.000 -0.153 0.000 0.946 101 F CB 1.284 40.215 39.000 -0.115 0.000 1.336 101 F HN 0.315 nan 8.300 nan 0.000 0.457 102 M N 2.981 122.579 119.600 -0.002 0.000 2.182 102 M HA 0.431 4.909 4.480 -0.002 0.000 0.266 102 M C -2.559 173.827 176.300 0.143 0.000 0.989 102 M CA -0.110 55.150 55.300 -0.068 0.000 1.003 102 M CB 1.599 34.166 32.600 -0.055 0.000 1.812 102 M HN 0.715 nan 8.290 nan 0.000 0.472 103 D N 3.865 124.389 120.400 0.206 0.000 2.414 103 D HA 0.680 5.318 4.640 -0.002 0.000 0.232 103 D C 0.867 177.238 176.300 0.118 0.000 1.070 103 D CA 0.286 54.400 54.000 0.189 0.000 0.839 103 D CB 1.832 42.778 40.800 0.243 0.000 1.079 103 D HN 0.771 nan 8.370 nan 0.000 0.521 104 A N 3.648 126.517 122.820 0.082 0.000 1.978 104 A HA -0.183 4.136 4.320 -0.002 0.000 0.220 104 A C 1.889 179.498 177.584 0.042 0.000 1.170 104 A CA 1.562 53.632 52.037 0.055 0.000 0.636 104 A CB -0.425 18.600 19.000 0.041 0.000 0.810 104 A HN 0.629 nan 8.150 nan 0.000 0.448 105 E N 0.475 120.702 120.200 0.045 0.000 2.051 105 E HA -0.142 4.206 4.350 -0.002 0.000 0.192 105 E C 1.688 178.307 176.600 0.031 0.000 0.991 105 E CA 1.580 57.999 56.400 0.032 0.000 0.799 105 E CB -0.406 29.312 29.700 0.031 0.000 0.748 105 E HN 0.626 nan 8.360 nan 0.000 0.449 106 I N 0.744 121.345 120.570 0.052 0.000 2.252 106 I HA -0.211 3.957 4.170 -0.002 0.000 0.245 106 I C 2.159 178.276 176.117 0.001 0.000 1.102 106 I CA 1.121 62.448 61.300 0.045 0.000 1.385 106 I CB -0.315 37.746 38.000 0.102 0.000 1.064 106 I HN 0.140 nan 8.210 nan 0.000 0.414 107 E N 1.156 121.359 120.200 0.004 0.000 2.085 107 E HA -0.234 4.114 4.350 -0.002 0.000 0.194 107 E C 2.112 178.675 176.600 -0.061 0.000 0.994 107 E CA 1.349 57.714 56.400 -0.059 0.000 0.801 107 E CB -0.229 29.462 29.700 -0.015 0.000 0.743 107 E HN 0.493 nan 8.360 nan 0.000 0.453 108 K N 0.284 120.670 120.400 -0.023 0.000 2.155 108 K HA -0.075 4.244 4.320 -0.002 0.000 0.203 108 K C 2.226 178.814 176.600 -0.020 0.000 1.052 108 K CA 0.759 57.035 56.287 -0.019 0.000 0.948 108 K CB -0.005 32.492 32.500 -0.004 0.000 0.728 108 K HN -0.145 nan 8.250 nan 0.000 0.448 109 R N 1.705 122.196 120.500 -0.015 0.000 2.092 109 R HA -0.108 4.230 4.340 -0.002 0.000 0.231 109 R C 1.903 178.190 176.300 -0.022 0.000 1.119 109 R CA 1.643 57.737 56.100 -0.010 0.000 0.970 109 R CB -0.219 30.081 30.300 0.000 0.000 0.864 109 R HN 0.208 nan 8.270 nan 0.000 0.440 110 Q N 0.003 119.773 119.800 -0.050 0.000 2.061 110 Q HA -0.175 4.163 4.340 -0.002 0.000 0.204 110 Q C 2.004 177.971 176.000 -0.055 0.000 0.984 110 Q CA 2.058 57.816 55.803 -0.075 0.000 0.846 110 Q CB -0.104 28.528 28.738 -0.177 0.000 0.902 110 Q HN 0.320 nan 8.270 nan 0.000 0.421 111 K N 0.587 120.953 120.400 -0.056 0.000 2.057 111 K HA -0.205 4.114 4.320 -0.002 0.000 0.207 111 K C 2.046 178.645 176.600 -0.001 0.000 1.049 111 K CA 1.311 57.582 56.287 -0.027 0.000 0.931 111 K CB -0.055 32.429 32.500 -0.028 0.000 0.714 111 K HN 0.236 nan 8.250 nan 0.000 0.440 112 E N 1.168 121.366 120.200 -0.003 0.000 2.077 112 E HA -0.185 4.164 4.350 -0.002 0.000 0.193 112 E C 1.982 178.594 176.600 0.019 0.000 0.989 112 E CA 0.973 57.377 56.400 0.007 0.000 0.800 112 E CB 0.001 29.703 29.700 0.004 0.000 0.746 112 E HN 0.228 nan 8.360 nan 0.000 0.452 113 I N 0.447 121.028 120.570 0.018 0.000 2.163 113 I HA -0.279 3.889 4.170 -0.002 0.000 0.243 113 I C 2.357 178.512 176.117 0.064 0.000 1.085 113 I CA 0.923 62.242 61.300 0.032 0.000 1.347 113 I CB -0.119 37.895 38.000 0.022 0.000 1.044 113 I HN 0.105 nan 8.210 nan 0.000 0.408 114 V N 0.578 120.533 119.914 0.068 0.000 2.379 114 V HA -0.211 3.907 4.120 -0.002 0.000 0.245 114 V C 2.476 178.661 176.094 0.152 0.000 1.044 114 V CA 1.677 64.058 62.300 0.135 0.000 1.036 114 V CB -0.702 31.176 31.823 0.091 0.000 0.664 114 V HN 0.352 nan 8.190 nan 0.000 0.453 115 R N 0.086 120.634 120.500 0.081 0.000 2.092 115 R HA -0.129 4.209 4.340 -0.002 0.000 0.231 115 R C 2.107 178.422 176.300 0.025 0.000 1.119 115 R CA 1.386 57.516 56.100 0.050 0.000 0.970 115 R CB -0.254 30.062 30.300 0.027 0.000 0.864 115 R HN 0.607 nan 8.270 nan 0.000 0.440 116 E N 0.123 120.340 120.200 0.029 0.000 2.478 116 E HA -0.107 4.242 4.350 -0.002 0.000 0.198 116 E C 1.423 178.026 176.600 0.005 0.000 1.046 116 E CA 0.501 56.908 56.400 0.012 0.000 0.870 116 E CB 0.153 29.863 29.700 0.015 0.000 0.818 116 E HN 0.240 nan 8.360 nan 0.000 0.527 117 R N -0.770 119.745 120.500 0.026 0.000 2.362 117 R HA 0.095 4.434 4.340 -0.002 0.000 0.227 117 R C 0.905 177.073 176.300 -0.220 0.000 0.905 117 R CA 0.484 56.580 56.100 -0.006 0.000 1.067 117 R CB 0.932 31.338 30.300 0.176 0.000 1.078 117 R HN 0.198 nan 8.270 nan 0.000 0.516 118 G N 0.154 108.842 108.800 -0.186 0.000 2.141 118 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.231 118 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.231 118 G C -0.114 174.571 174.900 -0.360 0.000 0.984 118 G CA -0.328 44.599 45.100 -0.289 0.000 0.660 118 G HN 0.137 nan 8.290 nan 0.000 0.525 119 F N 0.149 120.099 119.950 -0.001 0.000 2.518 119 F HA 0.777 5.304 4.527 -0.000 0.000 0.338 119 F C 0.615 176.413 175.800 -0.002 0.000 1.065 119 F CA -1.134 56.866 58.000 0.000 0.000 1.012 119 F CB 1.350 40.351 39.000 0.002 0.000 1.297 119 F HN 0.056 nan 8.300 nan 0.000 0.489 120 E N 0.732 121.082 120.200 0.250 0.000 2.222 120 E HA 0.439 4.788 4.350 -0.002 0.000 0.267 120 E C -1.719 174.937 176.600 0.093 0.000 0.884 120 E CA -1.062 55.411 56.400 0.123 0.000 0.764 120 E CB 1.875 31.628 29.700 0.087 0.000 1.169 120 E HN 0.461 nan 8.360 nan 0.000 0.413 121 L N 5.776 127.031 121.223 0.053 0.000 2.315 121 L HA 0.143 4.482 4.340 -0.002 0.000 0.283 121 L C 0.156 177.043 176.870 0.029 0.000 1.089 121 L CA 0.401 55.258 54.840 0.028 0.000 0.833 121 L CB 1.152 43.215 42.059 0.006 0.000 1.170 121 L HN 0.623 nan 8.230 nan 0.000 0.442 122 V N 3.215 123.142 119.914 0.023 0.000 2.500 122 V HA 0.163 4.282 4.120 -0.002 0.000 0.243 122 V C 0.494 176.602 176.094 0.024 0.000 1.039 122 V CA 1.120 63.431 62.300 0.019 0.000 1.053 122 V CB -0.358 31.469 31.823 0.006 0.000 0.695 122 V HN 0.905 nan 8.190 nan 0.000 0.463 123 D N -2.291 118.135 120.400 0.044 0.000 2.725 123 D HA 0.323 4.961 4.640 -0.002 0.000 0.292 123 D C -1.478 174.898 176.300 0.126 0.000 1.288 123 D CA -0.371 53.654 54.000 0.041 0.000 0.784 123 D CB 1.307 42.100 40.800 -0.011 0.000 1.308 123 D HN 0.372 nan 8.370 nan 0.000 0.429 124 H N -0.418 118.654 119.070 0.003 0.000 2.987 124 H HA 0.422 4.977 4.556 -0.002 0.000 0.316 124 H C -1.662 173.717 175.328 0.086 0.000 1.380 124 H CA -0.852 55.213 56.048 0.027 0.000 1.160 124 H CB 0.983 30.754 29.762 0.016 0.000 1.865 124 H HN 0.377 nan 8.280 nan 0.000 0.521 125 N N 1.427 120.226 118.700 0.164 0.000 2.371 125 N HA 0.364 5.102 4.740 -0.002 0.000 0.291 125 N C -1.839 173.800 175.510 0.214 0.000 1.053 125 N CA -0.538 52.602 53.050 0.149 0.000 0.870 125 N CB 2.596 41.154 38.487 0.118 0.000 1.503 125 N HN 0.460 nan 8.380 nan 0.000 0.485 126 L N 4.482 125.837 121.223 0.220 0.000 2.406 126 L HA 0.582 4.921 4.340 -0.002 0.000 0.272 126 L C -1.715 175.242 176.870 0.146 0.000 0.980 126 L CA -0.549 54.406 54.840 0.191 0.000 0.831 126 L CB 1.572 43.764 42.059 0.221 0.000 1.253 126 L HN 0.215 nan 8.230 nan 0.000 0.406 127 V N 6.208 126.178 119.914 0.092 0.000 2.588 127 V HA 0.508 4.626 4.120 -0.002 0.000 0.304 127 V C -0.380 175.614 176.094 -0.167 0.000 1.042 127 V CA -0.554 61.710 62.300 -0.060 0.000 0.877 127 V CB 1.913 33.628 31.823 -0.180 0.000 0.996 127 V HN 0.598 nan 8.190 nan 0.000 0.425 128 L N 5.051 126.174 121.223 -0.165 0.000 2.298 128 L HA 0.545 4.884 4.340 -0.002 0.000 0.284 128 L C -1.181 175.526 176.870 -0.273 0.000 1.013 128 L CA -0.584 54.172 54.840 -0.140 0.000 0.824 128 L CB 1.253 43.264 42.059 -0.080 0.000 1.221 128 L HN 0.551 nan 8.230 nan 0.000 0.418 129 Y N 3.018 123.328 120.300 0.018 0.000 2.327 129 Y HA 0.475 5.023 4.550 -0.002 0.000 0.336 129 Y C 0.443 176.332 175.900 -0.017 0.000 1.035 129 Y CA -0.593 57.507 58.100 -0.000 0.000 1.165 129 Y CB 1.499 39.965 38.460 0.011 0.000 1.181 129 Y HN 0.342 nan 8.280 nan 0.000 0.494 130 V N 1.386 121.353 119.914 0.088 0.000 3.141 130 V HA 0.788 4.906 4.120 -0.002 0.000 0.312 130 V C -1.018 175.094 176.094 0.029 0.000 1.157 130 V CA -1.353 60.966 62.300 0.031 0.000 1.041 130 V CB 2.412 34.218 31.823 -0.029 0.000 1.071 130 V HN 0.769 nan 8.190 nan 0.000 0.441 131 R N 0.505 121.011 120.500 0.010 0.000 2.584 131 R HA 0.686 5.025 4.340 -0.002 0.000 0.276 131 R C -0.421 175.876 176.300 -0.005 0.000 1.046 131 R CA 0.013 56.118 56.100 0.007 0.000 0.906 131 R CB 1.942 32.249 30.300 0.012 0.000 1.215 131 R HN 1.245 nan 8.270 nan 0.000 0.449 132 K N 1.674 122.070 120.400 -0.006 0.000 2.451 132 K HA 0.154 4.472 4.320 -0.002 0.000 0.280 132 K C 1.044 177.638 176.600 -0.009 0.000 1.020 132 K CA 0.723 57.004 56.287 -0.011 0.000 1.008 132 K CB 0.176 32.671 32.500 -0.009 0.000 0.917 132 K HN 0.837 nan 8.250 nan 0.000 0.478 133 K N 1.394 121.786 120.400 -0.013 0.000 2.280 133 K HA 0.062 4.381 4.320 -0.002 0.000 0.202 133 K C 1.692 178.287 176.600 -0.008 0.000 1.047 133 K CA 2.146 58.427 56.287 -0.011 0.000 0.942 133 K CB -1.236 31.256 32.500 -0.014 0.000 0.739 133 K HN 1.172 nan 8.250 nan 0.000 0.457 134 K N 0.000 120.395 120.400 -0.008 0.000 2.780 134 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 134 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 134 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543