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 3esi_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLPVELVRHD VKKTDETSQV ELMLQVDPDL FWFNGHFTGQ PLLPGVAQLD DATA SEQUENCE WVMHYATTVL AQGWTFLSIE NIKFQQPILP GKTLRLVLIW HAGKQSLTFS DATA SEQUENCE YSILEGDTER TASSGKIKLT PIME 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 0.000 176.552 176.300 0.419 0.000 1.140 1 M CA 0.000 55.361 55.300 0.101 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 L N 3.464 124.722 121.223 0.058 0.000 2.421 2 L HA 0.426 4.767 4.340 0.001 0.000 0.263 2 L C -1.842 174.784 176.870 -0.406 0.000 1.122 2 L CA -1.515 53.181 54.840 -0.240 0.000 0.804 2 L CB 0.665 42.514 42.059 -0.350 0.000 1.150 2 L HN -0.020 nan 8.230 nan 0.000 0.457 3 P HA 0.147 nan 4.420 nan 0.000 0.278 3 P C -0.925 176.170 177.300 -0.343 0.000 1.258 3 P CA -0.406 62.241 63.100 -0.755 0.000 0.811 3 P CB 1.390 32.295 31.700 -1.325 0.000 1.063 4 V N 1.577 121.383 119.914 -0.181 0.000 2.455 4 V HA 0.102 4.222 4.120 0.001 0.000 0.273 4 V C 0.941 176.977 176.094 -0.096 0.000 1.045 4 V CA -0.106 62.132 62.300 -0.104 0.000 0.976 4 V CB -0.032 31.762 31.823 -0.049 0.000 0.993 4 V HN 0.580 nan 8.190 nan 0.000 0.475 5 E N 4.063 124.217 120.200 -0.076 0.000 2.180 5 E HA 0.236 4.586 4.350 0.001 0.000 0.283 5 E C 0.367 176.927 176.600 -0.065 0.000 1.061 5 E CA -0.247 56.110 56.400 -0.071 0.000 0.861 5 E CB 0.755 30.444 29.700 -0.018 0.000 1.056 5 E HN 0.644 nan 8.360 nan 0.000 0.407 6 L N 3.520 124.697 121.223 -0.076 0.000 2.189 6 L HA 0.197 4.538 4.340 0.001 0.000 0.199 6 L C 0.187 177.004 176.870 -0.089 0.000 1.074 6 L CA 0.266 55.068 54.840 -0.063 0.000 0.783 6 L CB 0.258 42.290 42.059 -0.045 0.000 0.955 6 L HN 0.291 nan 8.230 nan 0.000 0.460 7 V N -0.141 119.690 119.914 -0.139 0.000 2.760 7 V HA 0.406 4.527 4.120 0.001 0.000 0.309 7 V C -0.728 175.185 176.094 -0.302 0.000 1.077 7 V CA -0.664 61.502 62.300 -0.223 0.000 0.910 7 V CB 2.586 34.238 31.823 -0.285 0.000 1.008 7 V HN 0.197 nan 8.190 nan 0.000 0.424 8 R N 2.412 122.738 120.500 -0.290 0.000 2.472 8 R HA 0.466 4.807 4.340 0.001 0.000 0.294 8 R C -0.483 175.693 176.300 -0.206 0.000 1.243 8 R CA -0.520 55.441 56.100 -0.231 0.000 1.023 8 R CB 0.599 30.839 30.300 -0.099 0.000 1.157 8 R HN 0.941 nan 8.270 nan 0.000 0.530 9 H N 0.480 119.535 119.070 -0.024 0.000 2.767 9 H HA 0.039 4.595 4.556 0.001 0.000 0.380 9 H C 0.024 175.349 175.328 -0.005 0.000 1.409 9 H CA 0.279 56.319 56.048 -0.013 0.000 1.463 9 H CB 0.693 30.446 29.762 -0.016 0.000 1.514 9 H HN 0.443 nan 8.280 nan 0.000 0.619 10 D N 0.154 120.640 120.400 0.144 0.000 2.344 10 D HA 0.078 4.718 4.640 0.001 0.000 0.244 10 D C -0.107 176.233 176.300 0.066 0.000 1.134 10 D CA -0.332 53.714 54.000 0.077 0.000 0.930 10 D CB 1.176 42.009 40.800 0.056 0.000 1.175 10 D HN 0.096 nan 8.370 nan 0.000 0.437 11 V N 1.852 121.797 119.914 0.051 0.000 2.585 11 V HA -0.030 4.091 4.120 0.001 0.000 0.296 11 V C 0.852 176.966 176.094 0.034 0.000 1.035 11 V CA 0.331 62.660 62.300 0.047 0.000 1.084 11 V CB 0.153 32.006 31.823 0.050 0.000 0.953 11 V HN 0.278 nan 8.190 nan 0.000 0.483 12 K N 5.107 125.523 120.400 0.025 0.000 2.357 12 K HA 0.334 4.655 4.320 0.001 0.000 0.251 12 K C -0.346 176.253 176.600 -0.001 0.000 1.069 12 K CA -0.434 55.857 56.287 0.007 0.000 0.994 12 K CB 0.821 33.318 32.500 -0.006 0.000 1.411 12 K HN 0.571 nan 8.250 nan 0.000 0.450 13 K N 1.846 122.245 120.400 -0.002 0.000 2.276 13 K HA 0.076 4.397 4.320 0.001 0.000 0.283 13 K C 0.845 177.424 176.600 -0.035 0.000 1.044 13 K CA -0.041 56.237 56.287 -0.015 0.000 0.944 13 K CB 1.047 33.544 32.500 -0.005 0.000 1.012 13 K HN 0.564 nan 8.250 nan 0.000 0.472 14 T N -1.146 113.372 114.554 -0.060 0.000 2.769 14 T HA 0.159 4.510 4.350 0.001 0.000 0.258 14 T C 0.672 175.320 174.700 -0.086 0.000 1.008 14 T CA -0.300 61.758 62.100 -0.071 0.000 1.021 14 T CB 0.278 69.094 68.868 -0.087 0.000 1.788 14 T HN 0.400 nan 8.240 nan 0.000 0.577 15 D N 0.818 121.157 120.400 -0.101 0.000 2.091 15 D HA 0.065 4.706 4.640 0.001 0.000 0.199 15 D C 1.561 177.774 176.300 -0.146 0.000 0.980 15 D CA 1.239 55.178 54.000 -0.102 0.000 0.831 15 D CB -0.051 40.696 40.800 -0.088 0.000 0.987 15 D HN 0.692 nan 8.370 nan 0.000 0.460 16 E N -0.970 119.083 120.200 -0.245 0.000 2.572 16 E HA 0.156 4.506 4.350 0.001 0.000 0.220 16 E C 0.162 176.417 176.600 -0.575 0.000 0.945 16 E CA 0.044 56.209 56.400 -0.391 0.000 1.070 16 E CB 0.800 30.197 29.700 -0.506 0.000 1.090 16 E HN 0.283 nan 8.360 nan 0.000 0.506 17 T N -2.528 111.779 114.554 -0.413 0.000 2.940 17 T HA 0.699 5.050 4.350 0.001 0.000 0.288 17 T C -0.110 174.498 174.700 -0.153 0.000 1.045 17 T CA -0.864 61.042 62.100 -0.322 0.000 1.018 17 T CB 1.962 70.680 68.868 -0.251 0.000 1.151 17 T HN -0.107 nan 8.240 nan 0.000 0.529 18 S N 0.107 115.772 115.700 -0.059 0.000 2.536 18 S HA 0.605 5.075 4.470 0.001 0.000 0.287 18 S C -1.483 173.158 174.600 0.069 0.000 1.101 18 S CA -0.653 57.571 58.200 0.040 0.000 0.950 18 S CB 1.241 64.534 63.200 0.154 0.000 1.056 18 S HN 0.813 nan 8.310 nan 0.000 0.481 19 Q N 1.470 121.302 119.800 0.053 0.000 2.389 19 Q HA 0.767 5.107 4.340 0.001 0.000 0.277 19 Q C -1.776 174.255 176.000 0.051 0.000 1.082 19 Q CA -0.883 54.950 55.803 0.049 0.000 0.810 19 Q CB 2.634 31.383 28.738 0.018 0.000 1.374 19 Q HN 0.457 nan 8.270 nan 0.000 0.422 20 V N 0.854 120.799 119.914 0.051 0.000 2.851 20 V HA 0.460 4.581 4.120 0.001 0.000 0.307 20 V C -1.816 174.302 176.094 0.039 0.000 1.129 20 V CA -0.334 61.996 62.300 0.050 0.000 0.932 20 V CB 2.223 34.075 31.823 0.049 0.000 1.024 20 V HN 0.845 nan 8.190 nan 0.000 0.426 21 E N 4.825 125.069 120.200 0.074 0.000 2.210 21 E HA 0.740 5.091 4.350 0.001 0.000 0.266 21 E C -1.909 174.725 176.600 0.058 0.000 0.883 21 E CA -0.632 55.826 56.400 0.097 0.000 0.761 21 E CB 1.930 31.744 29.700 0.189 0.000 1.156 21 E HN 0.643 nan 8.360 nan 0.000 0.412 22 L N 3.482 124.672 121.223 -0.054 0.000 2.371 22 L HA 0.545 4.885 4.340 0.001 0.000 0.262 22 L C -0.506 176.299 176.870 -0.107 0.000 1.006 22 L CA -0.691 54.049 54.840 -0.167 0.000 0.818 22 L CB 2.008 43.853 42.059 -0.357 0.000 1.354 22 L HN 0.608 nan 8.230 nan 0.000 0.415 23 M N 3.352 122.878 119.600 -0.123 0.000 2.167 23 M HA 0.627 5.107 4.480 0.001 0.000 0.333 23 M C -1.746 174.513 176.300 -0.068 0.000 1.030 23 M CA -0.289 54.980 55.300 -0.052 0.000 0.963 23 M CB 0.888 33.463 32.600 -0.041 0.000 1.589 23 M HN 0.467 nan 8.290 nan 0.000 0.431 24 L N 3.048 124.261 121.223 -0.016 0.000 2.319 24 L HA 0.641 4.981 4.340 0.001 0.000 0.267 24 L C -0.850 176.041 176.870 0.035 0.000 1.011 24 L CA -1.014 53.814 54.840 -0.020 0.000 0.818 24 L CB 2.099 44.160 42.059 0.003 0.000 1.316 24 L HN 0.596 nan 8.230 nan 0.000 0.432 25 Q N 0.877 120.688 119.800 0.017 0.000 2.325 25 Q HA 0.391 4.732 4.340 0.001 0.000 0.270 25 Q C -1.484 174.575 176.000 0.099 0.000 1.020 25 Q CA -0.494 55.345 55.803 0.059 0.000 0.785 25 Q CB 2.085 30.843 28.738 0.033 0.000 1.259 25 Q HN 0.386 nan 8.270 nan 0.000 0.452 26 V N 4.558 124.586 119.914 0.191 0.000 2.313 26 V HA 0.104 4.225 4.120 0.001 0.000 0.252 26 V C 0.009 176.286 176.094 0.306 0.000 1.112 26 V CA -0.488 62.007 62.300 0.324 0.000 0.984 26 V CB 0.286 32.350 31.823 0.401 0.000 1.157 26 V HN 0.789 nan 8.190 nan 0.000 0.493 27 D N 7.434 127.981 120.400 0.245 0.000 2.472 27 D HA 0.059 4.700 4.640 0.001 0.000 0.248 27 D C -1.405 175.097 176.300 0.337 0.000 1.174 27 D CA -1.666 52.455 54.000 0.202 0.000 0.883 27 D CB 1.802 42.664 40.800 0.104 0.000 1.149 27 D HN 0.218 nan 8.370 nan 0.000 0.488 28 P HA -0.071 nan 4.420 nan 0.000 0.223 28 P C 0.275 177.792 177.300 0.361 0.000 1.144 28 P CA 0.791 64.092 63.100 0.336 0.000 0.783 28 P CB 0.290 32.081 31.700 0.152 0.000 0.771 29 D N -1.169 119.353 120.400 0.204 0.000 2.340 29 D HA 0.048 4.688 4.640 0.001 0.000 0.220 29 D C 0.791 177.098 176.300 0.011 0.000 1.039 29 D CA 0.184 54.248 54.000 0.107 0.000 0.866 29 D CB 0.012 40.828 40.800 0.026 0.000 0.913 29 D HN 0.233 nan 8.370 nan 0.000 0.523 30 L N 0.545 121.779 121.223 0.018 0.000 2.506 30 L HA -0.060 4.280 4.340 0.001 0.000 0.281 30 L C 1.549 178.326 176.870 -0.155 0.000 1.228 30 L CA -0.522 54.221 54.840 -0.162 0.000 0.850 30 L CB 0.289 42.301 42.059 -0.078 0.000 1.110 30 L HN -0.126 nan 8.230 nan 0.000 0.496 31 F N 0.439 120.244 119.950 -0.241 0.000 2.269 31 F HA -0.148 4.380 4.527 0.002 0.000 0.301 31 F C 1.702 177.412 175.800 -0.151 0.000 1.082 31 F CA 0.590 58.477 58.000 -0.188 0.000 1.360 31 F CB -0.731 38.088 39.000 -0.302 0.000 1.041 31 F HN 0.529 nan 8.300 nan 0.000 0.512 32 W N -1.436 119.830 121.300 -0.057 0.000 2.387 32 W HA -0.191 4.470 4.660 0.000 0.000 0.272 32 W C 1.311 177.816 176.519 -0.024 0.000 1.224 32 W CA 0.401 57.626 57.345 -0.201 0.000 1.210 32 W CB -0.809 28.314 29.460 -0.561 0.000 1.125 32 W HN -0.100 nan 8.180 nan 0.000 0.572 33 F N -0.998 119.176 119.950 0.373 0.000 2.682 33 F HA 0.160 4.687 4.527 0.001 0.000 0.308 33 F C 0.991 176.910 175.800 0.199 0.000 1.093 33 F CA -1.296 56.855 58.000 0.252 0.000 1.244 33 F CB -1.319 37.795 39.000 0.190 0.000 1.052 33 F HN -0.267 nan 8.300 nan 0.000 0.573 34 N N 1.749 120.662 118.700 0.355 0.000 2.294 34 N HA -0.087 4.654 4.740 0.001 0.000 0.263 34 N C 1.571 177.103 175.510 0.036 0.000 1.281 34 N CA 0.902 54.038 53.050 0.144 0.000 0.846 34 N CB 1.175 39.630 38.487 -0.055 0.000 1.061 34 N HN 0.401 nan 8.380 nan 0.000 0.478 35 G N 3.010 111.826 108.800 0.027 0.000 2.485 35 G HA2 -0.266 3.695 3.960 0.001 0.000 0.221 35 G HA3 -0.266 3.695 3.960 0.001 0.000 0.221 35 G C 1.039 175.852 174.900 -0.146 0.000 1.115 35 G CA 0.955 46.034 45.100 -0.035 0.000 0.751 35 G HN 0.774 nan 8.290 nan 0.000 0.567 36 H N -1.157 117.710 119.070 -0.339 0.000 2.546 36 H HA 0.136 4.692 4.556 0.001 0.000 0.277 36 H C 1.450 176.594 175.328 -0.306 0.000 1.004 36 H CA 0.855 56.664 56.048 -0.399 0.000 1.231 36 H CB 0.041 29.444 29.762 -0.599 0.000 1.382 36 H HN 0.470 nan 8.280 nan 0.000 0.580 37 F N -1.753 118.272 119.950 0.125 0.000 2.694 37 F HA 0.286 4.813 4.527 0.000 0.000 0.292 37 F C 0.931 176.773 175.800 0.071 0.000 1.121 37 F CA 0.145 58.194 58.000 0.081 0.000 1.352 37 F CB 0.490 39.531 39.000 0.068 0.000 1.107 37 F HN -0.140 nan 8.300 nan 0.000 0.597 38 T N -1.681 112.995 114.554 0.204 0.000 2.840 38 T HA 0.529 4.879 4.350 0.001 0.000 0.317 38 T C 0.563 175.312 174.700 0.082 0.000 1.401 38 T CA -0.022 62.165 62.100 0.144 0.000 1.028 38 T CB 1.333 70.309 68.868 0.180 0.000 1.317 38 T HN 0.062 nan 8.240 nan 0.000 0.495 39 G N 0.665 109.496 108.800 0.053 0.000 2.784 39 G HA2 0.199 4.159 3.960 0.001 0.000 0.208 39 G HA3 0.199 4.159 3.960 0.001 0.000 0.208 39 G C 0.079 174.991 174.900 0.019 0.000 1.120 39 G CA -0.035 45.079 45.100 0.023 0.000 0.774 39 G HN 0.607 nan 8.290 nan 0.000 0.528 40 Q N 2.004 121.821 119.800 0.029 0.000 2.560 40 Q HA 0.272 4.612 4.340 0.001 0.000 0.238 40 Q C -2.595 173.421 176.000 0.025 0.000 1.079 40 Q CA -1.936 53.873 55.803 0.010 0.000 0.866 40 Q CB 2.015 30.755 28.738 0.004 0.000 1.153 40 Q HN 0.206 nan 8.270 nan 0.000 0.530 41 P HA 0.126 nan 4.420 nan 0.000 0.271 41 P C -1.065 176.190 177.300 -0.076 0.000 1.226 41 P CA -0.219 62.898 63.100 0.028 0.000 0.765 41 P CB 0.633 32.289 31.700 -0.072 0.000 0.835 42 L N 1.488 122.764 121.223 0.089 0.000 2.545 42 L HA 0.468 4.809 4.340 0.001 0.000 0.258 42 L C -1.125 175.858 176.870 0.188 0.000 0.942 42 L CA -1.302 53.566 54.840 0.046 0.000 0.855 42 L CB 1.077 43.117 42.059 -0.031 0.000 1.374 42 L HN 0.022 nan 8.230 nan 0.000 0.411 43 L N 5.520 126.822 121.223 0.132 0.000 2.565 43 L HA 0.427 4.768 4.340 0.001 0.000 0.275 43 L C -1.910 174.750 176.870 -0.350 0.000 1.137 43 L CA -0.567 54.192 54.840 -0.135 0.000 0.915 43 L CB -0.249 41.643 42.059 -0.279 0.000 1.232 43 L HN 0.633 nan 8.230 nan 0.000 0.473 44 P HA 0.103 nan 4.420 nan 0.000 0.273 44 P C 0.635 177.605 177.300 -0.550 0.000 1.250 44 P CA -0.168 62.680 63.100 -0.420 0.000 0.793 44 P CB 0.668 32.210 31.700 -0.263 0.000 1.011 45 G N 0.263 108.746 108.800 -0.528 0.000 2.422 45 G HA2 -0.187 3.774 3.960 0.001 0.000 0.218 45 G HA3 -0.187 3.774 3.960 0.001 0.000 0.218 45 G C 1.472 176.222 174.900 -0.251 0.000 1.146 45 G CA 0.643 45.530 45.100 -0.355 0.000 0.769 45 G HN 0.349 nan 8.290 nan 0.000 0.547 46 V N 1.552 121.302 119.914 -0.273 0.000 2.332 46 V HA -0.177 3.944 4.120 0.001 0.000 0.248 46 V C 3.288 179.135 176.094 -0.412 0.000 1.055 46 V CA 2.076 64.241 62.300 -0.226 0.000 1.038 46 V CB -0.965 30.800 31.823 -0.096 0.000 0.651 46 V HN 0.484 nan 8.190 nan 0.000 0.450 47 A N -0.767 121.540 122.820 -0.856 0.000 1.873 47 A HA -0.251 4.069 4.320 0.001 0.000 0.215 47 A C 2.213 179.083 177.584 -1.189 0.000 1.186 47 A CA 1.772 52.965 52.037 -1.406 0.000 0.616 47 A CB -0.491 17.034 19.000 -2.458 0.000 0.823 47 A HN 0.596 nan 8.150 nan 0.000 0.442 48 Q N -1.090 118.170 119.800 -0.901 0.000 2.096 48 Q HA -0.181 4.159 4.340 0.001 0.000 0.204 48 Q C 2.092 177.929 176.000 -0.270 0.000 0.982 48 Q CA 1.541 56.963 55.803 -0.636 0.000 0.850 48 Q CB -0.337 28.143 28.738 -0.429 0.000 0.901 48 Q HN 0.590 nan 8.270 nan 0.000 0.422 49 L N 1.113 122.198 121.223 -0.230 0.000 2.027 49 L HA -0.164 4.177 4.340 0.001 0.000 0.206 49 L C 1.796 178.621 176.870 -0.076 0.000 1.074 49 L CA 2.314 57.063 54.840 -0.151 0.000 0.745 49 L CB -0.720 41.287 42.059 -0.086 0.000 0.898 49 L HN 0.156 nan 8.230 nan 0.000 0.433 50 D N -1.333 119.013 120.400 -0.090 0.000 2.116 50 D HA -0.288 4.353 4.640 0.001 0.000 0.193 50 D C 1.823 178.272 176.300 0.248 0.000 0.998 50 D CA 1.925 55.957 54.000 0.053 0.000 0.836 50 D CB -0.246 40.603 40.800 0.083 0.000 0.951 50 D HN 0.436 nan 8.370 nan 0.000 0.449 51 W N 0.391 121.717 121.300 0.043 0.000 2.379 51 W HA -0.029 4.632 4.660 0.002 0.000 0.307 51 W C 2.577 179.226 176.519 0.216 0.000 1.200 51 W CA 0.262 57.696 57.345 0.148 0.000 1.297 51 W CB -1.348 28.260 29.460 0.248 0.000 1.140 51 W HN -0.057 nan 8.180 nan 0.000 0.507 52 V N 0.687 120.797 119.914 0.326 0.000 2.282 52 V HA -0.370 3.751 4.120 0.001 0.000 0.249 52 V C 2.451 178.634 176.094 0.149 0.000 1.057 52 V CA 1.987 64.364 62.300 0.129 0.000 1.032 52 V CB -0.814 30.869 31.823 -0.233 0.000 0.645 52 V HN 0.061 nan 8.190 nan 0.000 0.447 53 M N -0.993 118.682 119.600 0.125 0.000 2.159 53 M HA -0.149 4.332 4.480 0.001 0.000 0.263 53 M C 2.207 178.555 176.300 0.080 0.000 1.063 53 M CA 1.765 57.129 55.300 0.106 0.000 1.110 53 M CB -1.552 31.107 32.600 0.097 0.000 1.374 53 M HN 0.554 nan 8.290 nan 0.000 0.411 54 H N -0.241 118.833 119.070 0.006 0.000 2.293 54 H HA -0.188 4.368 4.556 0.001 0.000 0.300 54 H C 1.827 177.041 175.328 -0.189 0.000 1.082 54 H CA 2.080 58.052 56.048 -0.127 0.000 1.308 54 H CB -0.246 29.369 29.762 -0.245 0.000 1.375 54 H HN 0.293 nan 8.280 nan 0.000 0.495 55 Y N 0.583 120.979 120.300 0.159 0.000 2.200 55 Y HA -0.055 4.495 4.550 0.001 0.000 0.290 55 Y C 3.050 178.926 175.900 -0.040 0.000 1.137 55 Y CA 1.123 59.263 58.100 0.066 0.000 1.163 55 Y CB -0.747 37.773 38.460 0.100 0.000 0.988 55 Y HN 0.321 nan 8.280 nan 0.000 0.518 56 A N -0.036 122.849 122.820 0.108 0.000 1.865 56 A HA -0.255 4.066 4.320 0.001 0.000 0.217 56 A C 2.307 179.808 177.584 -0.138 0.000 1.191 56 A CA 2.680 54.705 52.037 -0.019 0.000 0.623 56 A CB -1.434 17.549 19.000 -0.028 0.000 0.826 56 A HN 0.495 nan 8.150 nan 0.000 0.444 57 T N -3.061 111.409 114.554 -0.139 0.000 3.085 57 T HA -0.022 4.328 4.350 0.001 0.000 0.263 57 T C 1.389 175.997 174.700 -0.153 0.000 1.127 57 T CA 1.763 63.767 62.100 -0.159 0.000 1.103 57 T CB -0.598 68.209 68.868 -0.101 0.000 0.921 57 T HN 0.615 nan 8.240 nan 0.000 0.510 58 T N -1.884 112.563 114.554 -0.178 0.000 3.001 58 T HA 0.337 4.688 4.350 0.001 0.000 0.251 58 T C 1.499 176.159 174.700 -0.066 0.000 1.040 58 T CA 0.052 62.057 62.100 -0.159 0.000 0.985 58 T CB 0.187 68.883 68.868 -0.286 0.000 1.011 58 T HN 0.244 nan 8.240 nan 0.000 0.509 59 V N -0.132 119.760 119.914 -0.037 0.000 3.484 59 V HA 0.436 4.556 4.120 0.001 0.000 0.252 59 V C 1.848 177.944 176.094 0.003 0.000 1.282 59 V CA 0.161 62.468 62.300 0.012 0.000 1.104 59 V CB 0.369 32.233 31.823 0.068 0.000 0.868 59 V HN 0.350 nan 8.190 nan 0.000 0.457 60 L N -0.427 120.762 121.223 -0.056 0.000 2.588 60 L HA 0.542 4.882 4.340 0.001 0.000 0.194 60 L C 1.270 177.985 176.870 -0.258 0.000 1.070 60 L CA 0.883 55.687 54.840 -0.059 0.000 0.852 60 L CB 0.121 42.170 42.059 -0.017 0.000 1.199 60 L HN 0.170 nan 8.230 nan 0.000 0.486 61 A N -0.293 122.176 122.820 -0.585 0.000 3.150 61 A HA 0.355 4.676 4.320 0.001 0.000 0.328 61 A C 0.535 177.989 177.584 -0.217 0.000 1.104 61 A CA -0.399 51.111 52.037 -0.878 0.000 0.937 61 A CB 0.580 18.433 19.000 -1.912 0.000 1.073 61 A HN 0.167 nan 8.150 nan 0.000 0.497 62 Q N 0.798 120.572 119.800 -0.044 0.000 2.133 62 Q HA -0.147 4.193 4.340 0.001 0.000 0.208 62 Q C 1.735 177.789 176.000 0.091 0.000 0.991 62 Q CA 2.294 58.111 55.803 0.023 0.000 0.867 62 Q CB -0.142 28.618 28.738 0.036 0.000 0.911 62 Q HN 0.726 nan 8.270 nan 0.000 0.417 63 G N -1.893 107.037 108.800 0.217 0.000 3.518 63 G HA2 0.268 4.229 3.960 0.001 0.000 0.273 63 G HA3 0.268 4.229 3.960 0.001 0.000 0.273 63 G C -0.949 173.951 174.900 -0.000 0.000 1.199 63 G CA -0.428 44.728 45.100 0.095 0.000 0.899 63 G HN 0.026 nan 8.290 nan 0.000 0.533 64 W N -0.202 121.040 121.300 -0.096 0.000 2.850 64 W HA 0.710 5.370 4.660 0.001 0.000 0.349 64 W C 0.246 176.728 176.519 -0.062 0.000 1.133 64 W CA -0.555 56.743 57.345 -0.078 0.000 1.117 64 W CB 1.364 30.736 29.460 -0.147 0.000 1.442 64 W HN 0.098 nan 8.180 nan 0.000 0.575 65 T N -2.109 112.588 114.554 0.239 0.000 2.792 65 T HA 0.490 4.841 4.350 0.001 0.000 0.303 65 T C -1.136 173.705 174.700 0.234 0.000 1.310 65 T CA -0.951 61.261 62.100 0.186 0.000 1.007 65 T CB 1.424 70.374 68.868 0.135 0.000 1.335 65 T HN 0.289 nan 8.240 nan 0.000 0.504 66 F N 1.363 121.364 119.950 0.084 0.000 2.602 66 F HA 0.418 4.946 4.527 0.001 0.000 0.367 66 F C 0.725 176.580 175.800 0.092 0.000 1.126 66 F CA -0.321 57.732 58.000 0.088 0.000 1.321 66 F CB 0.682 39.723 39.000 0.069 0.000 1.094 66 F HN 0.617 nan 8.300 nan 0.000 0.594 67 L N 3.811 124.677 121.223 -0.595 0.000 2.666 67 L HA 0.419 4.760 4.340 0.001 0.000 0.184 67 L C -0.066 176.326 176.870 -0.796 0.000 1.092 67 L CA 1.170 55.769 54.840 -0.402 0.000 0.857 67 L CB -0.033 41.922 42.059 -0.175 0.000 1.281 67 L HN 0.716 nan 8.230 nan 0.000 0.489 68 S N -0.264 114.809 115.700 -1.046 0.000 2.587 68 S HA 0.538 5.008 4.470 0.001 0.000 0.269 68 S C -0.934 173.424 174.600 -0.404 0.000 1.154 68 S CA -0.673 57.107 58.200 -0.700 0.000 0.824 68 S CB 0.966 64.039 63.200 -0.212 0.000 1.118 68 S HN 0.334 nan 8.310 nan 0.000 0.462 69 I N 0.275 120.848 120.570 0.004 0.000 2.291 69 I HA 0.481 4.652 4.170 0.001 0.000 0.290 69 I C 1.048 177.211 176.117 0.076 0.000 1.050 69 I CA -0.198 61.193 61.300 0.151 0.000 1.245 69 I CB 0.139 38.305 38.000 0.277 0.000 1.405 69 I HN 1.138 nan 8.210 nan 0.000 0.478 70 E N 5.830 126.057 120.200 0.045 0.000 2.106 70 E HA -0.143 4.207 4.350 0.001 0.000 0.192 70 E C -0.377 176.238 176.600 0.025 0.000 0.984 70 E CA 1.144 57.557 56.400 0.022 0.000 0.806 70 E CB 0.339 30.042 29.700 0.005 0.000 0.750 70 E HN 0.943 nan 8.360 nan 0.000 0.458 71 N N -1.032 117.687 118.700 0.031 0.000 2.846 71 N HA 0.274 5.015 4.740 0.001 0.000 0.248 71 N C -1.451 174.049 175.510 -0.018 0.000 1.097 71 N CA -0.512 52.541 53.050 0.005 0.000 1.013 71 N CB 0.598 39.069 38.487 -0.027 0.000 1.686 71 N HN -0.032 nan 8.380 nan 0.000 0.520 72 I N -0.168 120.384 120.570 -0.030 0.000 2.828 72 I HA 0.571 4.742 4.170 0.001 0.000 0.302 72 I C -0.744 175.233 176.117 -0.233 0.000 1.101 72 I CA -0.864 60.362 61.300 -0.123 0.000 1.031 72 I CB 2.505 40.464 38.000 -0.069 0.000 1.231 72 I HN 0.597 nan 8.210 nan 0.000 0.427 73 K N 4.261 124.411 120.400 -0.417 0.000 2.656 73 K HA 0.436 4.757 4.320 0.001 0.000 0.253 73 K C -2.066 174.291 176.600 -0.406 0.000 1.002 73 K CA -0.435 55.671 56.287 -0.302 0.000 0.880 73 K CB 1.248 33.652 32.500 -0.160 0.000 1.232 73 K HN 0.367 nan 8.250 nan 0.000 0.456 74 F N 4.130 124.110 119.950 0.051 0.000 2.371 74 F HA 0.277 4.805 4.527 0.002 0.000 0.363 74 F C 1.352 177.168 175.800 0.026 0.000 1.122 74 F CA -0.286 57.738 58.000 0.040 0.000 1.129 74 F CB 1.709 40.719 39.000 0.016 0.000 1.173 74 F HN 0.518 nan 8.300 nan 0.000 0.489 75 Q N 1.081 120.969 119.800 0.147 0.000 2.349 75 Q HA 0.091 4.431 4.340 0.001 0.000 0.209 75 Q C 0.109 176.163 176.000 0.091 0.000 0.920 75 Q CA 0.370 56.230 55.803 0.094 0.000 0.901 75 Q CB 0.531 29.302 28.738 0.056 0.000 1.021 75 Q HN 0.524 nan 8.270 nan 0.000 0.519 76 Q N 0.507 120.370 119.800 0.104 0.000 2.305 76 Q HA 0.353 4.693 4.340 0.001 0.000 0.271 76 Q C -2.695 173.343 176.000 0.063 0.000 1.046 76 Q CA -2.185 53.660 55.803 0.071 0.000 0.798 76 Q CB 2.442 31.215 28.738 0.059 0.000 1.286 76 Q HN -0.132 nan 8.270 nan 0.000 0.435 77 P HA 0.231 nan 4.420 nan 0.000 0.271 77 P C -0.811 176.480 177.300 -0.016 0.000 1.218 77 P CA 0.007 63.101 63.100 -0.010 0.000 0.780 77 P CB 0.600 32.284 31.700 -0.026 0.000 0.901 78 I N 2.958 123.502 120.570 -0.042 0.000 2.328 78 I HA 0.234 4.405 4.170 0.001 0.000 0.287 78 I C 0.241 176.327 176.117 -0.051 0.000 1.012 78 I CA -0.527 60.753 61.300 -0.034 0.000 1.195 78 I CB 0.441 38.402 38.000 -0.065 0.000 1.350 78 I HN 0.085 nan 8.210 nan 0.000 0.464 79 L N 7.346 128.527 121.223 -0.070 0.000 2.439 79 L HA 0.485 4.825 4.340 0.001 0.000 0.259 79 L C -2.269 174.463 176.870 -0.230 0.000 1.129 79 L CA -1.996 52.742 54.840 -0.170 0.000 0.803 79 L CB 0.329 42.310 42.059 -0.130 0.000 1.161 79 L HN 0.233 nan 8.230 nan 0.000 0.462 80 P HA 0.101 nan 4.420 nan 0.000 0.268 80 P C 0.545 177.780 177.300 -0.109 0.000 1.204 80 P CA 0.555 63.366 63.100 -0.482 0.000 0.768 80 P CB 0.752 31.997 31.700 -0.759 0.000 0.842 81 G N 0.955 109.784 108.800 0.048 0.000 2.157 81 G HA2 -0.192 3.769 3.960 0.001 0.000 0.248 81 G HA3 -0.192 3.769 3.960 0.001 0.000 0.248 81 G C 0.161 175.093 174.900 0.053 0.000 0.979 81 G CA -0.246 44.886 45.100 0.053 0.000 0.650 81 G HN 0.446 nan 8.290 nan 0.000 0.529 82 K N 0.828 121.268 120.400 0.066 0.000 2.118 82 K HA 0.596 4.917 4.320 0.001 0.000 0.264 82 K C 0.189 176.846 176.600 0.094 0.000 1.000 82 K CA -0.122 56.206 56.287 0.067 0.000 0.929 82 K CB 1.011 33.547 32.500 0.061 0.000 1.021 82 K HN 0.113 nan 8.250 nan 0.000 0.463 83 T N 2.788 117.390 114.554 0.080 0.000 2.767 83 T HA 0.516 4.867 4.350 0.001 0.000 0.284 83 T C 0.058 174.821 174.700 0.105 0.000 0.973 83 T CA -0.594 61.556 62.100 0.083 0.000 0.996 83 T CB 0.467 69.370 68.868 0.058 0.000 0.927 83 T HN 0.223 nan 8.240 nan 0.000 0.456 84 L N 2.567 123.869 121.223 0.133 0.000 2.354 84 L HA 0.639 4.980 4.340 0.001 0.000 0.269 84 L C 0.211 177.167 176.870 0.142 0.000 1.005 84 L CA -1.127 53.819 54.840 0.177 0.000 0.819 84 L CB 2.142 44.381 42.059 0.299 0.000 1.311 84 L HN 0.369 nan 8.230 nan 0.000 0.423 85 R N 2.259 122.840 120.500 0.136 0.000 2.294 85 R HA 0.590 4.930 4.340 0.001 0.000 0.319 85 R C -1.587 174.750 176.300 0.062 0.000 0.984 85 R CA -0.743 55.407 56.100 0.083 0.000 0.861 85 R CB 1.522 31.866 30.300 0.073 0.000 1.104 85 R HN 0.471 nan 8.270 nan 0.000 0.451 86 L N 5.551 126.758 121.223 -0.026 0.000 2.319 86 L HA 0.393 4.734 4.340 0.001 0.000 0.281 86 L C -1.505 175.300 176.870 -0.110 0.000 1.005 86 L CA -0.508 54.232 54.840 -0.168 0.000 0.828 86 L CB 1.911 43.808 42.059 -0.271 0.000 1.227 86 L HN 0.330 nan 8.230 nan 0.000 0.415 87 V N 6.376 126.244 119.914 -0.076 0.000 2.370 87 V HA 0.502 4.623 4.120 0.001 0.000 0.283 87 V C -0.533 175.566 176.094 0.009 0.000 1.023 87 V CA -0.518 61.770 62.300 -0.020 0.000 0.857 87 V CB 1.462 33.283 31.823 -0.004 0.000 0.985 87 V HN 0.502 nan 8.190 nan 0.000 0.443 88 L N 6.535 127.777 121.223 0.031 0.000 2.333 88 L HA 0.620 4.961 4.340 0.001 0.000 0.280 88 L C -0.368 176.555 176.870 0.088 0.000 1.004 88 L CA -0.145 54.744 54.840 0.081 0.000 0.820 88 L CB 1.565 43.672 42.059 0.082 0.000 1.247 88 L HN 0.476 nan 8.230 nan 0.000 0.416 89 I N 2.359 122.994 120.570 0.109 0.000 2.418 89 I HA 0.291 4.461 4.170 0.001 0.000 0.287 89 I C -1.376 174.857 176.117 0.194 0.000 1.008 89 I CA -0.516 60.846 61.300 0.105 0.000 1.104 89 I CB 1.773 39.801 38.000 0.046 0.000 1.264 89 I HN 0.600 nan 8.210 nan 0.000 0.438 90 W N 7.252 128.532 121.300 -0.034 0.000 2.471 90 W HA 0.377 5.038 4.660 0.001 0.000 0.318 90 W C -0.826 175.668 176.519 -0.042 0.000 1.034 90 W CA -0.838 56.474 57.345 -0.056 0.000 1.224 90 W CB 0.774 30.168 29.460 -0.110 0.000 1.335 90 W HN 0.439 nan 8.180 nan 0.000 0.452 91 H N 5.073 123.773 119.070 -0.617 0.000 2.700 91 H HA 0.439 4.996 4.556 0.001 0.000 0.269 91 H C 1.098 175.756 175.328 -1.117 0.000 1.222 91 H CA 0.260 55.899 56.048 -0.683 0.000 1.254 91 H CB 1.099 30.663 29.762 -0.329 0.000 1.413 91 H HN 0.649 nan 8.280 nan 0.000 0.507 92 A N 3.505 125.463 122.820 -1.436 0.000 2.076 92 A HA -0.142 4.179 4.320 0.001 0.000 0.220 92 A C 2.280 179.574 177.584 -0.483 0.000 1.160 92 A CA 1.476 52.671 52.037 -1.404 0.000 0.653 92 A CB -0.646 17.583 19.000 -1.285 0.000 0.801 92 A HN 0.854 nan 8.150 nan 0.000 0.455 93 G N 0.121 108.764 108.800 -0.260 0.000 2.524 93 G HA2 -0.211 3.750 3.960 0.001 0.000 0.215 93 G HA3 -0.211 3.750 3.960 0.001 0.000 0.215 93 G C 1.455 176.169 174.900 -0.309 0.000 1.239 93 G CA 0.896 45.869 45.100 -0.212 0.000 0.798 93 G HN 0.568 nan 8.290 nan 0.000 0.557 94 K N 0.652 120.690 120.400 -0.602 0.000 2.555 94 K HA 0.078 4.399 4.320 0.001 0.000 0.193 94 K C 0.638 177.120 176.600 -0.196 0.000 1.032 94 K CA 0.283 56.339 56.287 -0.385 0.000 1.004 94 K CB 0.087 32.301 32.500 -0.476 0.000 0.804 94 K HN 0.391 nan 8.250 nan 0.000 0.496 95 Q N 0.232 119.911 119.800 -0.201 0.000 2.457 95 Q HA -0.164 4.177 4.340 0.001 0.000 0.283 95 Q C -0.998 175.043 176.000 0.069 0.000 1.234 95 Q CA 0.263 56.054 55.803 -0.020 0.000 0.877 95 Q CB -1.661 27.202 28.738 0.209 0.000 1.250 95 Q HN 0.125 nan 8.270 nan 0.000 0.481 96 S N 0.588 116.284 115.700 -0.006 0.000 2.454 96 S HA 0.599 5.069 4.470 0.001 0.000 0.306 96 S C -0.667 174.065 174.600 0.221 0.000 1.100 96 S CA -0.796 57.452 58.200 0.080 0.000 1.087 96 S CB 1.638 64.838 63.200 -0.000 0.000 1.019 96 S HN 0.321 nan 8.310 nan 0.000 0.480 97 L N 4.043 125.418 121.223 0.253 0.000 2.305 97 L HA 0.561 4.902 4.340 0.001 0.000 0.284 97 L C -0.609 176.382 176.870 0.202 0.000 1.013 97 L CA -0.008 55.006 54.840 0.290 0.000 0.819 97 L CB 1.002 43.198 42.059 0.228 0.000 1.227 97 L HN 0.553 nan 8.230 nan 0.000 0.417 98 T N 6.510 121.158 114.554 0.157 0.000 2.824 98 T HA 0.621 4.971 4.350 0.001 0.000 0.280 98 T C -0.534 174.230 174.700 0.106 0.000 0.995 98 T CA -0.134 61.998 62.100 0.054 0.000 1.009 98 T CB 0.788 69.654 68.868 -0.003 0.000 0.955 98 T HN 0.458 nan 8.240 nan 0.000 0.452 99 F N 0.386 120.341 119.950 0.009 0.000 2.603 99 F HA 0.885 5.413 4.527 0.001 0.000 0.317 99 F C -0.442 175.327 175.800 -0.052 0.000 1.066 99 F CA -1.225 56.753 58.000 -0.036 0.000 0.941 99 F CB 1.675 40.653 39.000 -0.036 0.000 1.291 99 F HN 0.442 nan 8.300 nan 0.000 0.472 100 S N 1.563 117.348 115.700 0.143 0.000 2.603 100 S HA 0.584 5.055 4.470 0.001 0.000 0.274 100 S C -2.217 172.431 174.600 0.079 0.000 1.168 100 S CA -0.391 57.857 58.200 0.080 0.000 0.963 100 S CB 0.496 63.692 63.200 -0.007 0.000 1.078 100 S HN 0.626 nan 8.310 nan 0.000 0.477 101 Y N 2.568 122.997 120.300 0.215 0.000 2.352 101 Y HA 0.616 5.167 4.550 0.001 0.000 0.339 101 Y C 0.573 176.542 175.900 0.114 0.000 0.992 101 Y CA -0.239 57.964 58.100 0.171 0.000 1.100 101 Y CB 2.052 40.625 38.460 0.189 0.000 1.192 101 Y HN 0.700 nan 8.280 nan 0.000 0.458 102 S N 3.271 119.126 115.700 0.259 0.000 2.541 102 S HA 0.711 5.182 4.470 0.001 0.000 0.280 102 S C -1.124 173.567 174.600 0.152 0.000 1.112 102 S CA -0.864 57.436 58.200 0.166 0.000 0.925 102 S CB 1.105 64.368 63.200 0.105 0.000 1.067 102 S HN 0.529 nan 8.310 nan 0.000 0.479 103 I N 2.931 123.570 120.570 0.116 0.000 2.342 103 I HA 0.276 4.447 4.170 0.001 0.000 0.291 103 I C -0.865 175.295 176.117 0.071 0.000 1.010 103 I CA -0.907 60.450 61.300 0.094 0.000 1.308 103 I CB 1.070 39.114 38.000 0.073 0.000 1.400 103 I HN 0.419 nan 8.210 nan 0.000 0.488 104 L N 7.141 128.404 121.223 0.068 0.000 2.265 104 L HA 0.491 4.831 4.340 0.001 0.000 0.289 104 L C -0.126 176.769 176.870 0.042 0.000 1.033 104 L CA -0.282 54.589 54.840 0.052 0.000 0.814 104 L CB 0.402 42.492 42.059 0.051 0.000 1.203 104 L HN 0.623 nan 8.230 nan 0.000 0.423 105 E N 1.528 121.748 120.200 0.034 0.000 2.278 105 E HA 0.545 4.896 4.350 0.001 0.000 0.272 105 E C 0.372 176.985 176.600 0.022 0.000 0.890 105 E CA -0.287 56.129 56.400 0.026 0.000 0.770 105 E CB 2.398 32.112 29.700 0.024 0.000 1.212 105 E HN 0.710 nan 8.360 nan 0.000 0.415 106 G N 3.693 112.504 108.800 0.019 0.000 2.611 106 G HA2 -0.390 3.571 3.960 0.001 0.000 0.301 106 G HA3 -0.390 3.571 3.960 0.001 0.000 0.301 106 G C 0.302 175.212 174.900 0.017 0.000 1.233 106 G CA 0.825 45.934 45.100 0.016 0.000 0.993 106 G HN 0.671 nan 8.290 nan 0.000 0.553 107 D N 0.899 121.308 120.400 0.015 0.000 2.349 107 D HA 0.350 4.991 4.640 0.001 0.000 0.214 107 D C 1.435 177.745 176.300 0.016 0.000 1.063 107 D CA 1.070 55.078 54.000 0.015 0.000 0.847 107 D CB 0.363 41.170 40.800 0.011 0.000 0.933 107 D HN 0.681 nan 8.370 nan 0.000 0.513 108 T N -1.435 113.130 114.554 0.018 0.000 2.902 108 T HA 0.444 4.795 4.350 0.001 0.000 0.280 108 T C -0.145 174.571 174.700 0.027 0.000 0.992 108 T CA -0.806 61.306 62.100 0.020 0.000 1.015 108 T CB 1.944 70.824 68.868 0.020 0.000 1.044 108 T HN -0.011 nan 8.240 nan 0.000 0.520 109 E N 1.134 121.351 120.200 0.028 0.000 2.448 109 E HA 0.306 4.657 4.350 0.001 0.000 0.288 109 E C -0.902 175.721 176.600 0.038 0.000 0.936 109 E CA -0.677 55.745 56.400 0.037 0.000 0.809 109 E CB 0.972 30.692 29.700 0.035 0.000 1.408 109 E HN 0.664 nan 8.360 nan 0.000 0.393 110 R N 1.727 122.254 120.500 0.045 0.000 2.486 110 R HA 0.427 4.767 4.340 0.001 0.000 0.286 110 R C -0.389 175.949 176.300 0.063 0.000 0.999 110 R CA -0.680 55.447 56.100 0.046 0.000 0.993 110 R CB 1.681 32.007 30.300 0.043 0.000 1.084 110 R HN 0.334 nan 8.270 nan 0.000 0.487 111 T N 1.423 116.012 114.554 0.058 0.000 2.851 111 T HA 0.187 4.538 4.350 0.001 0.000 0.298 111 T C 0.918 175.674 174.700 0.093 0.000 0.977 111 T CA -0.205 61.941 62.100 0.076 0.000 1.126 111 T CB 1.572 70.469 68.868 0.048 0.000 0.916 111 T HN 0.759 nan 8.240 nan 0.000 0.529 112 A N 3.130 126.034 122.820 0.139 0.000 1.993 112 A HA 0.484 4.805 4.320 0.001 0.000 0.207 112 A C 1.026 178.711 177.584 0.168 0.000 1.224 112 A CA 0.331 52.452 52.037 0.140 0.000 0.749 112 A CB 0.179 19.261 19.000 0.136 0.000 0.884 112 A HN 0.894 nan 8.150 nan 0.000 0.467 113 S N -1.485 114.340 115.700 0.209 0.000 2.567 113 S HA 0.636 5.106 4.470 0.001 0.000 0.270 113 S C -0.743 173.970 174.600 0.189 0.000 1.152 113 S CA 0.185 58.480 58.200 0.157 0.000 0.835 113 S CB 1.163 64.489 63.200 0.209 0.000 1.115 113 S HN 1.411 nan 8.310 nan 0.000 0.459 114 S N -0.162 115.497 115.700 -0.068 0.000 2.588 114 S HA 1.010 5.481 4.470 0.001 0.000 0.269 114 S C -0.182 173.890 174.600 -0.879 0.000 1.157 114 S CA -0.428 57.489 58.200 -0.472 0.000 0.824 114 S CB 0.944 63.968 63.200 -0.294 0.000 1.126 114 S HN 2.401 nan 8.310 nan 0.000 0.464 115 G N 0.007 107.934 108.800 -1.455 0.000 2.356 115 G HA2 0.519 4.479 3.960 0.001 0.000 0.294 115 G HA3 0.519 4.479 3.960 0.001 0.000 0.294 115 G C -2.284 172.276 174.900 -0.567 0.000 1.423 115 G CA -0.832 43.769 45.100 -0.832 0.000 0.806 115 G HN 0.795 nan 8.290 nan 0.000 0.527 116 K N -0.068 120.236 120.400 -0.161 0.000 2.345 116 K HA 0.777 5.097 4.320 0.001 0.000 0.255 116 K C -0.964 175.695 176.600 0.098 0.000 0.934 116 K CA -0.773 55.503 56.287 -0.019 0.000 0.801 116 K CB 1.444 33.923 32.500 -0.035 0.000 1.137 116 K HN 0.425 nan 8.250 nan 0.000 0.424 117 I N 3.497 124.160 120.570 0.156 0.000 2.569 117 I HA 0.363 4.533 4.170 0.001 0.000 0.296 117 I C -0.443 175.715 176.117 0.068 0.000 1.028 117 I CA -1.192 60.193 61.300 0.143 0.000 1.082 117 I CB 1.961 40.116 38.000 0.259 0.000 1.264 117 I HN 0.406 nan 8.210 nan 0.000 0.429 118 K N 6.431 126.811 120.400 -0.033 0.000 2.156 118 K HA 0.666 4.987 4.320 0.001 0.000 0.271 118 K C -0.822 175.761 176.600 -0.029 0.000 0.995 118 K CA -0.496 55.782 56.287 -0.014 0.000 0.890 118 K CB 1.849 34.320 32.500 -0.049 0.000 1.073 118 K HN 0.484 nan 8.250 nan 0.000 0.454 119 L N 0.894 122.196 121.223 0.131 0.000 2.303 119 L HA 0.593 4.934 4.340 0.001 0.000 0.266 119 L C 0.044 177.166 176.870 0.420 0.000 1.011 119 L CA -0.883 54.097 54.840 0.234 0.000 0.818 119 L CB 2.209 44.432 42.059 0.273 0.000 1.326 119 L HN 0.514 nan 8.230 nan 0.000 0.435 120 T N 0.038 114.826 114.554 0.389 0.000 2.909 120 T HA 0.394 4.745 4.350 0.001 0.000 0.299 120 T C -2.729 171.923 174.700 -0.081 0.000 1.073 120 T CA -1.362 60.865 62.100 0.212 0.000 0.999 120 T CB 2.242 71.146 68.868 0.061 0.000 1.098 120 T HN 0.232 nan 8.240 nan 0.000 0.477 121 P HA 0.176 nan 4.420 nan 0.000 0.264 121 P C -0.349 176.727 177.300 -0.375 0.000 1.193 121 P CA -0.110 62.474 63.100 -0.860 0.000 0.763 121 P CB 0.155 31.398 31.700 -0.762 0.000 0.810 122 I N 4.051 124.438 120.570 -0.305 0.000 2.634 122 I HA 0.048 4.219 4.170 0.001 0.000 0.284 122 I C 1.438 177.478 176.117 -0.128 0.000 1.124 122 I CA -0.059 61.155 61.300 -0.143 0.000 1.417 122 I CB -0.195 37.751 38.000 -0.089 0.000 1.396 122 I HN 0.509 nan 8.210 nan 0.000 0.571 123 M N 1.987 121.539 119.600 -0.080 0.000 2.436 123 M HA -0.269 4.211 4.480 0.001 0.000 0.197 123 M C 0.442 176.694 176.300 -0.081 0.000 0.442 123 M CA 1.052 56.313 55.300 -0.064 0.000 0.473 123 M CB -2.019 30.550 32.600 -0.053 0.000 1.685 123 M HN 0.910 nan 8.290 nan 0.000 0.835 124 E N 0.000 120.137 120.200 -0.105 0.000 2.725 124 E HA 0.000 4.351 4.350 0.001 0.000 0.291 124 E CA 0.000 56.333 56.400 -0.112 0.000 0.976 124 E CB 0.000 29.600 29.700 -0.167 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440