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 3i22_1_N DATA FIRST_RESID 1 DATA SEQUENCE MRHRKSGRQL NRNSSHRQAM FRNMAGSLVR HEIIKTTLPK AKELRRVVEP DATA SEQUENCE LITLAKTDSV ANRRLAFART RDNEIVAKLF NELGPRFASR AGGYTRILKC DATA SEQUENCE GFRAGDNAPM AYIELVDRSE 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 0.000 176.413 176.300 0.188 0.000 1.140 1 M CA 0.000 55.384 55.300 0.139 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 R N 0.883 121.482 120.500 0.166 0.000 3.643 2 R HA -0.099 4.241 4.340 -0.000 0.000 0.466 2 R C -1.062 175.316 176.300 0.129 0.000 0.985 2 R CA 0.493 56.658 56.100 0.109 0.000 1.148 2 R CB -2.140 28.193 30.300 0.055 0.000 1.841 2 R HN 0.773 nan 8.270 nan 0.000 0.510 3 H N 2.759 121.827 119.070 -0.005 0.000 3.286 3 H HA 0.089 4.645 4.556 -0.000 0.000 0.245 3 H C 0.902 176.226 175.328 -0.006 0.000 0.932 3 H CA 1.196 57.241 56.048 -0.005 0.000 1.407 3 H CB 0.182 29.941 29.762 -0.004 0.000 1.540 3 H HN 0.052 nan 8.280 nan 0.000 0.516 4 R N 0.869 121.393 120.500 0.040 0.000 3.641 4 R HA -0.241 4.099 4.340 -0.000 0.000 0.286 4 R C 0.809 177.124 176.300 0.026 0.000 1.153 4 R CA 0.807 56.921 56.100 0.023 0.000 0.775 4 R CB -1.450 28.869 30.300 0.031 0.000 1.215 4 R HN 0.632 nan 8.270 nan 0.000 0.474 5 K N 0.431 120.849 120.400 0.030 0.000 2.706 5 K HA 0.291 4.611 4.320 -0.000 0.000 0.290 5 K C 0.549 177.150 176.600 0.003 0.000 1.063 5 K CA 0.443 56.741 56.287 0.019 0.000 0.967 5 K CB 0.431 32.945 32.500 0.024 0.000 1.157 5 K HN 0.138 nan 8.250 nan 0.000 0.476 6 S N -3.345 112.353 115.700 -0.004 0.000 2.627 6 S HA 0.440 4.910 4.470 -0.000 0.000 0.270 6 S C -0.391 174.196 174.600 -0.021 0.000 1.147 6 S CA -0.005 58.187 58.200 -0.014 0.000 0.944 6 S CB 0.048 63.237 63.200 -0.018 0.000 1.201 6 S HN 1.156 nan 8.310 nan 0.000 0.479 7 G N 1.526 110.307 108.800 -0.032 0.000 2.591 7 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.298 7 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.298 7 G C -0.114 174.768 174.900 -0.031 0.000 1.195 7 G CA 0.923 45.994 45.100 -0.048 0.000 0.989 7 G HN 1.367 nan 8.290 nan 0.000 0.551 8 R N -0.862 119.621 120.500 -0.029 0.000 3.963 8 R HA 0.143 4.483 4.340 -0.000 0.000 0.314 8 R C 0.823 177.127 176.300 0.008 0.000 0.853 8 R CA 0.762 56.862 56.100 -0.001 0.000 1.136 8 R CB -0.453 29.858 30.300 0.018 0.000 1.382 8 R HN 0.843 nan 8.270 nan 0.000 0.465 9 Q N 3.711 123.519 119.800 0.013 0.000 2.217 9 Q HA -0.189 4.151 4.340 -0.000 0.000 0.209 9 Q C 0.625 176.657 176.000 0.054 0.000 0.988 9 Q CA 1.711 57.528 55.803 0.023 0.000 0.878 9 Q CB 0.073 28.823 28.738 0.020 0.000 0.909 9 Q HN 0.569 nan 8.270 nan 0.000 0.424 10 L N -0.962 120.300 121.223 0.065 0.000 7.103 10 L HA -0.331 4.009 4.340 -0.000 0.000 0.158 10 L C -0.372 176.542 176.870 0.074 0.000 1.238 10 L CA 1.986 56.881 54.840 0.091 0.000 1.517 10 L CB -1.204 40.951 42.059 0.160 0.000 2.647 10 L HN 0.495 nan 8.230 nan 0.000 1.080 11 N N 0.039 118.786 118.700 0.079 0.000 3.025 11 N HA 0.513 5.253 4.740 -0.000 0.000 0.315 11 N C -0.257 175.255 175.510 0.004 0.000 1.511 11 N CA -0.312 52.760 53.050 0.037 0.000 1.097 11 N CB 0.661 39.161 38.487 0.022 0.000 1.395 11 N HN 0.312 nan 8.380 nan 0.000 0.511 12 R N -0.306 120.207 120.500 0.022 0.000 3.034 12 R HA 0.319 4.659 4.340 -0.000 0.000 0.264 12 R C -0.301 176.013 176.300 0.023 0.000 1.030 12 R CA -0.643 55.425 56.100 -0.054 0.000 0.903 12 R CB 0.131 30.246 30.300 -0.308 0.000 1.414 12 R HN 0.252 nan 8.270 nan 0.000 0.429 13 N N -1.069 117.643 118.700 0.020 0.000 1.926 13 N HA 0.201 4.941 4.740 -0.000 0.000 0.224 13 N C 0.391 175.944 175.510 0.072 0.000 1.082 13 N CA 0.942 54.017 53.050 0.042 0.000 1.048 13 N CB -0.704 37.800 38.487 0.028 0.000 1.362 13 N HN 0.288 nan 8.380 nan 0.000 0.515 14 S N -1.689 114.056 115.700 0.076 0.000 3.429 14 S HA 0.089 4.559 4.470 -0.000 0.000 0.237 14 S C 1.552 176.198 174.600 0.076 0.000 1.037 14 S CA 0.158 58.393 58.200 0.058 0.000 0.806 14 S CB -0.790 62.427 63.200 0.028 0.000 0.882 14 S HN 0.579 nan 8.310 nan 0.000 0.556 15 S N 1.799 117.545 115.700 0.076 0.000 2.584 15 S HA -0.119 4.351 4.470 -0.000 0.000 0.240 15 S C 1.381 176.052 174.600 0.118 0.000 0.975 15 S CA 0.975 59.220 58.200 0.076 0.000 0.949 15 S CB -0.655 62.582 63.200 0.063 0.000 0.761 15 S HN 0.643 nan 8.310 nan 0.000 0.536 16 H N 2.126 121.225 119.070 0.048 0.000 2.300 16 H HA 0.199 4.755 4.556 -0.000 0.000 0.312 16 H C 1.241 176.643 175.328 0.124 0.000 1.057 16 H CA 0.617 56.708 56.048 0.071 0.000 1.380 16 H CB 0.004 29.802 29.762 0.060 0.000 1.424 16 H HN 0.354 nan 8.280 nan 0.000 0.534 17 R N 1.117 121.704 120.500 0.145 0.000 2.535 17 R HA -0.024 4.316 4.340 -0.000 0.000 0.233 17 R C 1.512 177.793 176.300 -0.031 0.000 1.202 17 R CA 0.190 56.358 56.100 0.113 0.000 1.205 17 R CB 0.226 30.578 30.300 0.087 0.000 1.153 17 R HN 0.504 nan 8.270 nan 0.000 0.512 18 Q N -0.926 118.891 119.800 0.027 0.000 2.360 18 Q HA 0.127 4.467 4.340 -0.000 0.000 0.261 18 Q C 0.747 176.776 176.000 0.048 0.000 0.802 18 Q CA 0.535 56.342 55.803 0.007 0.000 0.983 18 Q CB 0.713 29.453 28.738 0.002 0.000 1.211 18 Q HN 0.280 nan 8.270 nan 0.000 0.523 19 A N 0.420 123.266 122.820 0.043 0.000 2.431 19 A HA 0.218 4.538 4.320 -0.000 0.000 0.239 19 A C 1.546 179.125 177.584 -0.007 0.000 1.230 19 A CA 0.082 52.137 52.037 0.029 0.000 0.928 19 A CB 0.043 19.060 19.000 0.029 0.000 1.006 19 A HN 0.333 nan 8.150 nan 0.000 0.520 20 M N -1.316 118.267 119.600 -0.028 0.000 2.299 20 M HA 0.274 4.754 4.480 -0.000 0.000 0.264 20 M C 0.314 176.567 176.300 -0.078 0.000 1.095 20 M CA 1.779 56.994 55.300 -0.142 0.000 1.165 20 M CB -0.226 32.156 32.600 -0.363 0.000 1.349 20 M HN 0.206 nan 8.290 nan 0.000 0.446 21 F N 0.381 120.261 119.950 -0.117 0.000 2.716 21 F HA 0.250 4.777 4.527 -0.000 0.000 0.301 21 F C 1.740 177.508 175.800 -0.053 0.000 1.210 21 F CA 0.333 58.290 58.000 -0.072 0.000 1.422 21 F CB -0.797 38.169 39.000 -0.056 0.000 1.073 21 F HN 0.246 nan 8.300 nan 0.000 0.525 22 R N -0.538 120.014 120.500 0.087 0.000 2.535 22 R HA 0.174 4.514 4.340 -0.000 0.000 0.323 22 R C 0.628 176.928 176.300 0.000 0.000 0.979 22 R CA 0.234 56.359 56.100 0.041 0.000 1.120 22 R CB 0.148 30.473 30.300 0.041 0.000 1.306 22 R HN 0.027 nan 8.270 nan 0.000 0.540 23 N N -0.280 118.402 118.700 -0.031 0.000 2.360 23 N HA 0.031 4.771 4.740 -0.000 0.000 0.211 23 N C 1.022 176.490 175.510 -0.071 0.000 1.147 23 N CA 0.260 53.282 53.050 -0.047 0.000 0.866 23 N CB 0.375 38.827 38.487 -0.059 0.000 1.206 23 N HN 0.137 nan 8.380 nan 0.000 0.478 24 M N 0.023 119.554 119.600 -0.115 0.000 2.441 24 M HA 0.324 4.804 4.480 -0.000 0.000 0.244 24 M C 0.970 177.219 176.300 -0.085 0.000 1.122 24 M CA 0.311 55.521 55.300 -0.149 0.000 1.041 24 M CB 0.428 32.850 32.600 -0.298 0.000 1.438 24 M HN 0.065 nan 8.290 nan 0.000 0.484 25 A N -0.511 122.291 122.820 -0.031 0.000 2.195 25 A HA 0.359 4.679 4.320 -0.000 0.000 0.210 25 A C 1.748 179.339 177.584 0.012 0.000 1.165 25 A CA 0.651 52.694 52.037 0.011 0.000 0.806 25 A CB -0.410 18.619 19.000 0.047 0.000 0.847 25 A HN 0.550 nan 8.150 nan 0.000 0.482 26 G N -1.301 107.503 108.800 0.006 0.000 3.393 26 G HA2 0.320 4.280 3.960 -0.000 0.000 0.255 26 G HA3 0.320 4.280 3.960 -0.000 0.000 0.255 26 G C 0.613 175.552 174.900 0.064 0.000 1.097 26 G CA 0.695 45.806 45.100 0.019 0.000 0.780 26 G HN 0.322 nan 8.290 nan 0.000 0.540 27 S N -0.281 115.454 115.700 0.059 0.000 2.603 27 S HA 0.233 4.703 4.470 -0.000 0.000 0.232 27 S C 1.389 176.078 174.600 0.148 0.000 1.016 27 S CA -0.403 57.864 58.200 0.112 0.000 0.976 27 S CB 0.522 63.693 63.200 -0.049 0.000 0.921 27 S HN 0.372 nan 8.310 nan 0.000 0.516 28 L N 1.230 122.512 121.223 0.100 0.000 2.519 28 L HA 0.334 4.674 4.340 -0.000 0.000 0.194 28 L C 0.578 177.498 176.870 0.083 0.000 1.072 28 L CA 0.352 55.246 54.840 0.091 0.000 0.845 28 L CB 0.189 42.279 42.059 0.052 0.000 1.138 28 L HN 0.137 nan 8.230 nan 0.000 0.487 29 V N 0.096 120.043 119.914 0.055 0.000 1.909 29 V HA 0.284 4.404 4.120 -0.000 0.000 0.253 29 V C 0.659 176.749 176.094 -0.006 0.000 1.734 29 V CA 0.654 62.971 62.300 0.029 0.000 1.661 29 V CB -0.707 31.128 31.823 0.020 0.000 1.552 29 V HN 0.736 nan 8.190 nan 0.000 0.506 30 R N 0.499 120.975 120.500 -0.040 0.000 1.667 30 R HA 0.054 4.394 4.340 -0.000 0.000 0.031 30 R C 0.984 177.063 176.300 -0.369 0.000 0.819 30 R CA 0.928 56.906 56.100 -0.203 0.000 3.436 30 R CB -0.504 29.659 30.300 -0.229 0.000 0.822 30 R HN 0.570 nan 8.270 nan 0.000 0.571 31 H N 1.166 120.240 119.070 0.007 0.000 2.986 31 H HA 0.407 4.963 4.556 -0.000 0.000 0.267 31 H C 0.050 175.392 175.328 0.022 0.000 1.072 31 H CA 0.472 56.526 56.048 0.010 0.000 1.202 31 H CB 0.921 30.682 29.762 -0.001 0.000 1.535 31 H HN 0.152 nan 8.280 nan 0.000 0.522 32 E N -0.585 119.683 120.200 0.112 0.000 4.145 32 E HA -0.235 4.115 4.350 -0.000 0.000 0.296 32 E C 0.046 176.710 176.600 0.106 0.000 0.666 32 E CA 1.710 58.167 56.400 0.096 0.000 1.214 32 E CB -1.497 28.247 29.700 0.073 0.000 1.679 32 E HN 0.501 nan 8.360 nan 0.000 0.406 33 I N -0.170 120.468 120.570 0.114 0.000 3.067 33 I HA 0.658 4.828 4.170 -0.000 0.000 0.312 33 I C 0.209 176.354 176.117 0.046 0.000 1.073 33 I CA -1.094 60.266 61.300 0.101 0.000 1.016 33 I CB 2.113 40.193 38.000 0.133 0.000 1.227 33 I HN -0.146 nan 8.210 nan 0.000 0.456 34 I N 1.492 122.057 120.570 -0.008 0.000 2.775 34 I HA 0.312 4.482 4.170 -0.000 0.000 0.295 34 I C -1.407 174.554 176.117 -0.260 0.000 1.287 34 I CA -0.748 60.485 61.300 -0.111 0.000 1.029 34 I CB 2.840 40.786 38.000 -0.091 0.000 1.282 34 I HN 0.591 nan 8.210 nan 0.000 0.426 35 K N 3.603 123.790 120.400 -0.355 0.000 2.413 35 K HA 0.759 5.079 4.320 -0.000 0.000 0.257 35 K C -0.706 175.709 176.600 -0.307 0.000 0.946 35 K CA -0.597 55.368 56.287 -0.537 0.000 0.823 35 K CB 2.650 34.723 32.500 -0.712 0.000 1.109 35 K HN 0.604 nan 8.250 nan 0.000 0.427 36 T N 0.130 114.537 114.554 -0.245 0.000 2.658 36 T HA 0.183 4.533 4.350 -0.000 0.000 0.306 36 T C -1.027 173.604 174.700 -0.115 0.000 1.544 36 T CA -0.578 61.425 62.100 -0.162 0.000 0.991 36 T CB 0.972 69.743 68.868 -0.161 0.000 1.774 36 T HN 0.490 nan 8.240 nan 0.000 0.479 37 T N 2.839 117.340 114.554 -0.088 0.000 2.928 37 T HA 0.178 4.528 4.350 -0.000 0.000 0.305 37 T C 1.486 176.157 174.700 -0.049 0.000 1.035 37 T CA -0.106 61.960 62.100 -0.056 0.000 1.145 37 T CB 0.634 69.479 68.868 -0.038 0.000 0.963 37 T HN 0.496 nan 8.240 nan 0.000 0.545 38 L N 5.898 127.098 121.223 -0.038 0.000 1.971 38 L HA 0.003 4.343 4.340 -0.000 0.000 0.215 38 L C -0.786 176.076 176.870 -0.013 0.000 1.072 38 L CA 2.035 56.858 54.840 -0.028 0.000 0.758 38 L CB -1.531 40.509 42.059 -0.033 0.000 0.889 38 L HN 0.480 nan 8.230 nan 0.000 0.433 39 P HA -0.215 nan 4.420 nan 0.000 0.216 39 P C 1.521 178.844 177.300 0.037 0.000 1.153 39 P CA 1.718 64.829 63.100 0.018 0.000 0.858 39 P CB -0.091 31.622 31.700 0.022 0.000 0.789 40 K N -0.861 119.545 120.400 0.010 0.000 2.155 40 K HA -0.015 4.305 4.320 -0.000 0.000 0.203 40 K C 1.936 178.512 176.600 -0.041 0.000 1.052 40 K CA 1.131 57.410 56.287 -0.014 0.000 0.948 40 K CB -0.331 32.113 32.500 -0.094 0.000 0.728 40 K HN -0.007 nan 8.250 nan 0.000 0.448 41 A N 1.291 124.087 122.820 -0.039 0.000 1.898 41 A HA -0.115 4.205 4.320 -0.000 0.000 0.214 41 A C 1.836 179.427 177.584 0.012 0.000 1.183 41 A CA 1.180 53.196 52.037 -0.036 0.000 0.622 41 A CB -0.195 18.778 19.000 -0.044 0.000 0.824 41 A HN 0.183 nan 8.150 nan 0.000 0.444 42 K N -0.119 120.293 120.400 0.020 0.000 2.103 42 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 42 K C 1.888 178.522 176.600 0.056 0.000 1.048 42 K CA 1.488 57.790 56.287 0.025 0.000 0.930 42 K CB -0.069 32.441 32.500 0.016 0.000 0.716 42 K HN 0.447 nan 8.250 nan 0.000 0.444 43 E N 0.699 120.972 120.200 0.122 0.000 2.072 43 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 43 E C 2.002 178.762 176.600 0.268 0.000 0.985 43 E CA 0.706 57.230 56.400 0.205 0.000 0.801 43 E CB -0.206 29.726 29.700 0.387 0.000 0.750 43 E HN 0.169 nan 8.360 nan 0.000 0.452 44 L N 1.606 122.986 121.223 0.263 0.000 2.265 44 L HA -0.142 4.198 4.340 -0.000 0.000 0.215 44 L C 2.099 179.035 176.870 0.109 0.000 1.117 44 L CA 1.392 56.358 54.840 0.211 0.000 0.782 44 L CB -0.163 41.906 42.059 0.017 0.000 0.914 44 L HN -0.066 nan 8.230 nan 0.000 0.441 45 R N -0.301 120.233 120.500 0.056 0.000 2.070 45 R HA -0.101 4.239 4.340 -0.000 0.000 0.233 45 R C 2.018 178.314 176.300 -0.006 0.000 1.137 45 R CA 1.780 57.881 56.100 0.002 0.000 0.945 45 R CB -0.448 29.836 30.300 -0.027 0.000 0.845 45 R HN 0.354 nan 8.270 nan 0.000 0.430 46 R N 0.335 120.837 120.500 0.003 0.000 2.377 46 R HA -0.030 4.310 4.340 -0.000 0.000 0.207 46 R C 1.265 177.557 176.300 -0.014 0.000 1.075 46 R CA 0.473 56.559 56.100 -0.023 0.000 1.035 46 R CB 0.052 30.331 30.300 -0.035 0.000 0.857 46 R HN 0.120 nan 8.270 nan 0.000 0.475 47 V N -1.589 118.341 119.914 0.027 0.000 3.137 47 V HA -0.025 4.095 4.120 -0.000 0.000 0.236 47 V C 1.813 177.929 176.094 0.037 0.000 1.260 47 V CA 0.348 62.672 62.300 0.039 0.000 1.244 47 V CB 0.602 32.488 31.823 0.105 0.000 1.016 47 V HN -0.014 nan 8.190 nan 0.000 0.477 48 V N 0.524 120.463 119.914 0.041 0.000 2.427 48 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 48 V C 2.324 178.429 176.094 0.018 0.000 1.051 48 V CA 2.140 64.457 62.300 0.027 0.000 1.048 48 V CB -0.438 31.399 31.823 0.025 0.000 0.666 48 V HN 0.605 nan 8.190 nan 0.000 0.456 49 E N -0.127 120.071 120.200 -0.004 0.000 2.076 49 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 49 E C -0.429 176.196 176.600 0.043 0.000 0.979 49 E CA 1.146 57.546 56.400 0.000 0.000 0.807 49 E CB -0.876 28.729 29.700 -0.160 0.000 0.761 49 E HN 0.543 nan 8.360 nan 0.000 0.454 50 P HA -0.115 nan 4.420 nan 0.000 0.222 50 P C 1.041 178.350 177.300 0.016 0.000 1.147 50 P CA 0.960 64.069 63.100 0.015 0.000 0.790 50 P CB 0.076 31.776 31.700 0.000 0.000 0.780 51 L N -1.393 119.834 121.223 0.008 0.000 2.610 51 L HA 0.031 4.371 4.340 -0.000 0.000 0.232 51 L C 1.802 178.623 176.870 -0.082 0.000 1.149 51 L CA 0.694 55.523 54.840 -0.020 0.000 0.872 51 L CB -0.316 41.739 42.059 -0.007 0.000 0.992 51 L HN 0.012 nan 8.230 nan 0.000 0.447 52 I N -1.662 118.885 120.570 -0.038 0.000 3.790 52 I HA -0.080 4.090 4.170 -0.000 0.000 0.305 52 I C 1.965 178.019 176.117 -0.105 0.000 1.253 52 I CA 0.507 61.747 61.300 -0.099 0.000 1.355 52 I CB 0.156 38.113 38.000 -0.072 0.000 1.137 52 I HN 0.117 nan 8.210 nan 0.000 0.435 53 T N 1.996 116.554 114.554 0.007 0.000 3.055 53 T HA -0.016 4.334 4.350 -0.000 0.000 0.265 53 T C 1.781 176.474 174.700 -0.012 0.000 1.111 53 T CA 0.801 62.914 62.100 0.022 0.000 1.118 53 T CB -0.111 68.806 68.868 0.082 0.000 0.909 53 T HN 0.415 nan 8.240 nan 0.000 0.501 54 L N -0.906 120.295 121.223 -0.037 0.000 2.463 54 L HA 0.618 4.957 4.340 -0.000 0.000 0.219 54 L C 2.326 179.122 176.870 -0.123 0.000 1.088 54 L CA 0.273 55.114 54.840 0.001 0.000 0.849 54 L CB -0.348 41.749 42.059 0.062 0.000 1.012 54 L HN 0.089 nan 8.230 nan 0.000 0.468 55 A N 0.284 122.833 122.820 -0.452 0.000 2.208 55 A HA -0.026 4.294 4.320 -0.000 0.000 0.209 55 A C 2.251 179.488 177.584 -0.578 0.000 1.161 55 A CA 0.738 52.047 52.037 -1.214 0.000 0.782 55 A CB -0.362 18.022 19.000 -1.027 0.000 0.816 55 A HN 0.464 nan 8.150 nan 0.000 0.477 56 K N 0.087 120.347 120.400 -0.234 0.000 2.365 56 K HA -0.030 4.290 4.320 -0.000 0.000 0.197 56 K C 1.154 177.758 176.600 0.007 0.000 1.042 56 K CA 1.249 57.478 56.287 -0.097 0.000 0.987 56 K CB -0.005 32.451 32.500 -0.072 0.000 0.779 56 K HN 0.663 nan 8.250 nan 0.000 0.484 57 T N -2.481 112.116 114.554 0.072 0.000 2.849 57 T HA 0.251 4.601 4.350 -0.000 0.000 0.272 57 T C 0.245 175.140 174.700 0.326 0.000 1.046 57 T CA -0.691 61.501 62.100 0.153 0.000 0.983 57 T CB 1.274 70.220 68.868 0.130 0.000 1.721 57 T HN -0.070 nan 8.240 nan 0.000 0.594 58 D N -0.841 119.704 120.400 0.243 0.000 3.766 58 D HA 0.367 5.007 4.640 -0.000 0.000 0.154 58 D C -0.466 175.852 176.300 0.030 0.000 1.496 58 D CA 1.070 55.169 54.000 0.165 0.000 1.389 58 D CB 0.711 41.565 40.800 0.089 0.000 1.737 58 D HN 0.969 nan 8.370 nan 0.000 0.404 59 S N -1.031 114.663 115.700 -0.011 0.000 3.465 59 S HA -0.161 4.309 4.470 -0.000 0.000 0.849 59 S C 1.311 175.871 174.600 -0.067 0.000 1.200 59 S CA 0.686 58.872 58.200 -0.022 0.000 0.947 59 S CB -0.927 62.280 63.200 0.012 0.000 0.609 59 S HN 0.922 nan 8.310 nan 0.000 0.300 60 V N 2.243 122.126 119.914 -0.052 0.000 2.828 60 V HA 0.109 4.229 4.120 -0.000 0.000 0.260 60 V C 2.551 178.615 176.094 -0.050 0.000 1.101 60 V CA 2.397 64.659 62.300 -0.062 0.000 1.123 60 V CB -2.185 29.612 31.823 -0.044 0.000 0.704 60 V HN 1.517 nan 8.190 nan 0.000 0.493 61 A N 1.699 124.505 122.820 -0.023 0.000 1.821 61 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 61 A C 1.216 178.811 177.584 0.019 0.000 1.216 61 A CA 1.601 53.641 52.037 0.005 0.000 0.615 61 A CB -0.997 18.019 19.000 0.027 0.000 0.862 61 A HN 0.649 nan 8.150 nan 0.000 0.450 62 N N -0.340 118.389 118.700 0.048 0.000 2.452 62 N HA 0.448 5.188 4.740 -0.000 0.000 0.266 62 N C 0.476 175.882 175.510 -0.173 0.000 1.175 62 N CA 0.478 53.603 53.050 0.125 0.000 0.945 62 N CB 1.326 40.047 38.487 0.391 0.000 1.063 62 N HN 0.491 nan 8.380 nan 0.000 0.472 63 R N 0.501 120.960 120.500 -0.069 0.000 1.824 63 R HA -0.077 4.263 4.340 -0.000 0.000 0.390 63 R C 0.580 176.948 176.300 0.113 0.000 0.226 63 R CA 0.489 56.498 56.100 -0.153 0.000 1.417 63 R CB -0.686 29.409 30.300 -0.342 0.000 1.877 63 R HN 0.575 nan 8.270 nan 0.000 0.202 64 R N -0.833 119.724 120.500 0.095 0.000 2.191 64 R HA 0.283 4.623 4.340 -0.000 0.000 0.187 64 R C 1.181 177.572 176.300 0.151 0.000 1.078 64 R CA 0.639 56.794 56.100 0.091 0.000 1.139 64 R CB -0.202 30.093 30.300 -0.008 0.000 1.120 64 R HN -0.090 nan 8.270 nan 0.000 0.536 65 L N 1.330 122.625 121.223 0.119 0.000 2.083 65 L HA -0.036 4.304 4.340 -0.000 0.000 0.209 65 L C 2.368 179.335 176.870 0.162 0.000 1.083 65 L CA 1.941 56.854 54.840 0.121 0.000 0.752 65 L CB -0.617 41.500 42.059 0.097 0.000 0.899 65 L HN 0.260 nan 8.230 nan 0.000 0.433 66 A N -1.903 121.048 122.820 0.217 0.000 2.067 66 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 66 A C 2.168 179.887 177.584 0.224 0.000 1.156 66 A CA 0.583 52.764 52.037 0.240 0.000 0.683 66 A CB -0.664 18.582 19.000 0.411 0.000 0.808 66 A HN 0.334 nan 8.150 nan 0.000 0.455 67 F N 1.039 121.046 119.950 0.095 0.000 2.128 67 F HA 0.035 4.562 4.527 -0.000 0.000 0.295 67 F C 2.535 178.366 175.800 0.051 0.000 1.100 67 F CA 0.740 58.779 58.000 0.064 0.000 1.260 67 F CB -0.654 38.364 39.000 0.031 0.000 1.009 67 F HN 0.261 nan 8.300 nan 0.000 0.476 68 A N 1.572 124.620 122.820 0.380 0.000 1.870 68 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 68 A C 1.121 178.801 177.584 0.159 0.000 1.224 68 A CA 1.708 53.888 52.037 0.240 0.000 0.650 68 A CB -1.152 17.933 19.000 0.141 0.000 0.836 68 A HN 0.405 nan 8.150 nan 0.000 0.454 69 R N -0.086 120.483 120.500 0.115 0.000 2.401 69 R HA 0.281 4.621 4.340 -0.000 0.000 0.299 69 R C -0.590 175.735 176.300 0.041 0.000 1.064 69 R CA 0.744 56.887 56.100 0.071 0.000 1.000 69 R CB -0.992 29.343 30.300 0.059 0.000 0.973 69 R HN 0.331 nan 8.270 nan 0.000 0.438 70 T N 1.541 116.109 114.554 0.024 0.000 3.574 70 T HA -0.180 4.170 4.350 -0.000 0.000 0.406 70 T C 0.340 174.982 174.700 -0.096 0.000 0.765 70 T CA 0.917 63.006 62.100 -0.017 0.000 2.116 70 T CB -1.057 67.801 68.868 -0.017 0.000 1.724 70 T HN 0.753 nan 8.240 nan 0.000 0.738 71 R N 1.930 122.397 120.500 -0.056 0.000 2.633 71 R HA 0.191 4.531 4.340 -0.000 0.000 0.357 71 R C -0.463 175.690 176.300 -0.245 0.000 0.923 71 R CA 0.560 56.583 56.100 -0.129 0.000 1.046 71 R CB 0.083 30.440 30.300 0.096 0.000 0.924 71 R HN 0.434 nan 8.270 nan 0.000 0.413 72 D N 3.090 123.173 120.400 -0.529 0.000 2.192 72 D HA 0.052 4.692 4.640 -0.000 0.000 0.200 72 D C -0.629 175.441 176.300 -0.383 0.000 1.281 72 D CA -0.505 53.298 54.000 -0.328 0.000 0.895 72 D CB 0.494 41.197 40.800 -0.163 0.000 1.643 72 D HN 0.534 nan 8.370 nan 0.000 0.510 73 N N 1.427 119.947 118.700 -0.299 0.000 2.396 73 N HA -0.080 4.660 4.740 -0.000 0.000 0.180 73 N C 1.520 176.991 175.510 -0.066 0.000 1.028 73 N CA 0.703 53.660 53.050 -0.153 0.000 0.893 73 N CB 0.148 38.640 38.487 0.008 0.000 0.967 73 N HN 0.623 nan 8.380 nan 0.000 0.440 74 E N 0.955 121.118 120.200 -0.062 0.000 2.209 74 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 74 E C 1.464 178.045 176.600 -0.030 0.000 0.993 74 E CA 1.188 57.566 56.400 -0.036 0.000 0.819 74 E CB -0.044 29.635 29.700 -0.036 0.000 0.745 74 E HN 0.610 nan 8.360 nan 0.000 0.477 75 I N -1.658 118.884 120.570 -0.046 0.000 3.854 75 I HA 0.040 4.210 4.170 -0.000 0.000 0.312 75 I C 1.951 178.084 176.117 0.026 0.000 1.273 75 I CA 0.156 61.445 61.300 -0.019 0.000 1.298 75 I CB 0.577 38.559 38.000 -0.029 0.000 1.071 75 I HN 0.023 nan 8.210 nan 0.000 0.428 76 V N -0.640 119.285 119.914 0.017 0.000 3.217 76 V HA 0.284 4.404 4.120 -0.000 0.000 0.264 76 V C 2.373 178.568 176.094 0.168 0.000 1.135 76 V CA 1.113 63.499 62.300 0.143 0.000 1.142 76 V CB -0.923 30.939 31.823 0.065 0.000 0.754 76 V HN 0.394 nan 8.190 nan 0.000 0.484 77 A N 0.897 123.766 122.820 0.081 0.000 1.835 77 A HA 0.003 4.323 4.320 -0.000 0.000 0.213 77 A C 2.190 179.821 177.584 0.078 0.000 1.210 77 A CA 1.575 53.654 52.037 0.071 0.000 0.605 77 A CB -0.671 18.347 19.000 0.030 0.000 0.860 77 A HN 0.458 nan 8.150 nan 0.000 0.447 78 K N -0.559 119.868 120.400 0.046 0.000 2.281 78 K HA 0.039 4.359 4.320 -0.000 0.000 0.203 78 K C 0.358 176.983 176.600 0.040 0.000 1.046 78 K CA 0.545 56.849 56.287 0.028 0.000 0.938 78 K CB -0.502 32.002 32.500 0.005 0.000 0.737 78 K HN 0.494 nan 8.250 nan 0.000 0.458 79 L N -0.540 120.731 121.223 0.079 0.000 2.416 79 L HA 0.187 4.527 4.340 -0.000 0.000 0.262 79 L C 0.515 177.499 176.870 0.190 0.000 1.093 79 L CA -0.419 54.433 54.840 0.020 0.000 0.801 79 L CB 0.425 42.441 42.059 -0.073 0.000 1.191 79 L HN 0.207 nan 8.230 nan 0.000 0.459 80 F N -1.022 118.936 119.950 0.013 0.000 2.571 80 F HA -0.403 4.124 4.527 -0.000 0.000 0.671 80 F C 1.310 177.110 175.800 -0.000 0.000 0.488 80 F CA 1.620 59.626 58.000 0.010 0.000 0.731 80 F CB -1.125 37.884 39.000 0.016 0.000 1.619 80 F HN 0.568 nan 8.300 nan 0.000 0.262 81 N N 0.660 119.478 118.700 0.197 0.000 2.322 81 N HA 0.207 4.947 4.740 -0.000 0.000 0.216 81 N C 0.819 176.352 175.510 0.039 0.000 1.144 81 N CA 1.041 54.149 53.050 0.096 0.000 0.830 81 N CB 0.730 39.264 38.487 0.079 0.000 1.034 81 N HN 0.811 nan 8.380 nan 0.000 0.484 82 E N -1.044 119.166 120.200 0.017 0.000 2.876 82 E HA 0.071 4.421 4.350 -0.000 0.000 0.286 82 E C 0.329 176.889 176.600 -0.067 0.000 1.128 82 E CA -0.172 56.212 56.400 -0.028 0.000 2.071 82 E CB -0.565 29.124 29.700 -0.019 0.000 2.256 82 E HN -0.058 nan 8.360 nan 0.000 1.056 83 L N 1.899 123.095 121.223 -0.044 0.000 2.217 83 L HA 0.132 4.472 4.340 -0.000 0.000 0.211 83 L C 2.190 179.042 176.870 -0.030 0.000 1.107 83 L CA 2.105 56.938 54.840 -0.010 0.000 0.783 83 L CB -0.716 41.412 42.059 0.115 0.000 0.919 83 L HN 0.459 nan 8.230 nan 0.000 0.442 84 G N 0.178 108.931 108.800 -0.080 0.000 2.514 84 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 84 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 84 G C -0.663 174.202 174.900 -0.057 0.000 1.198 84 G CA 0.882 45.931 45.100 -0.086 0.000 0.780 84 G HN 0.309 nan 8.290 nan 0.000 0.565 85 P HA -0.016 nan 4.420 nan 0.000 0.212 85 P C 1.934 179.162 177.300 -0.119 0.000 1.180 85 P CA 0.974 64.036 63.100 -0.063 0.000 0.902 85 P CB -0.122 31.546 31.700 -0.052 0.000 0.778 86 R N -1.497 118.886 120.500 -0.196 0.000 2.154 86 R HA -0.124 4.216 4.340 -0.000 0.000 0.248 86 R C 0.876 176.877 176.300 -0.498 0.000 1.155 86 R CA 1.216 57.095 56.100 -0.369 0.000 0.979 86 R CB -0.706 29.294 30.300 -0.500 0.000 0.869 86 R HN 0.246 nan 8.270 nan 0.000 0.452 87 F N -1.029 118.812 119.950 -0.181 0.000 2.772 87 F HA 0.344 4.871 4.527 -0.000 0.000 0.302 87 F C 1.351 176.987 175.800 -0.273 0.000 1.136 87 F CA -0.695 57.126 58.000 -0.299 0.000 1.322 87 F CB 0.337 38.997 39.000 -0.567 0.000 0.967 87 F HN -0.063 nan 8.300 nan 0.000 0.513 88 A N -0.038 122.764 122.820 -0.030 0.000 1.874 88 A HA -0.095 4.225 4.320 -0.000 0.000 0.214 88 A C 2.404 179.992 177.584 0.006 0.000 1.189 88 A CA 1.695 53.719 52.037 -0.022 0.000 0.615 88 A CB -0.855 18.131 19.000 -0.023 0.000 0.830 88 A HN 0.343 nan 8.150 nan 0.000 0.443 89 S N -0.040 115.666 115.700 0.009 0.000 2.359 89 S HA -0.139 4.331 4.470 -0.000 0.000 0.224 89 S C 1.377 176.018 174.600 0.068 0.000 1.035 89 S CA 0.894 59.111 58.200 0.029 0.000 1.018 89 S CB -0.440 62.770 63.200 0.017 0.000 0.876 89 S HN 0.535 nan 8.310 nan 0.000 0.448 90 R N 1.399 121.967 120.500 0.113 0.000 2.822 90 R HA 0.470 4.810 4.340 -0.000 0.000 0.277 90 R C -0.441 175.984 176.300 0.207 0.000 1.102 90 R CA 0.623 56.841 56.100 0.197 0.000 1.207 90 R CB 0.238 30.748 30.300 0.351 0.000 1.139 90 R HN 0.486 nan 8.270 nan 0.000 0.557 91 A N 0.794 123.796 122.820 0.303 0.000 2.881 91 A HA 0.460 4.780 4.320 -0.000 0.000 0.265 91 A C -0.115 177.562 177.584 0.154 0.000 1.297 91 A CA 0.104 52.301 52.037 0.267 0.000 0.989 91 A CB 0.293 19.372 19.000 0.131 0.000 1.421 91 A HN 0.915 nan 8.150 nan 0.000 0.688 92 G N 0.238 109.067 108.800 0.048 0.000 1.775 92 G HA2 0.414 4.374 3.960 -0.000 0.000 0.059 92 G HA3 0.414 4.374 3.960 -0.000 0.000 0.059 92 G C 0.718 175.206 174.900 -0.688 0.000 1.152 92 G CA 0.293 45.203 45.100 -0.315 0.000 1.107 92 G HN 1.668 nan 8.290 nan 0.000 0.323 93 G N 0.856 109.477 108.800 -0.299 0.000 2.821 93 G HA2 0.458 4.418 3.960 -0.000 0.000 0.289 93 G HA3 0.458 4.418 3.960 -0.000 0.000 0.289 93 G C 0.236 175.047 174.900 -0.148 0.000 0.771 93 G CA 0.022 44.970 45.100 -0.252 0.000 1.908 93 G HN 0.483 nan 8.290 nan 0.000 0.539 94 Y N 0.725 120.828 120.300 -0.328 0.000 2.495 94 Y HA 0.355 4.905 4.550 -0.000 0.000 0.293 94 Y C 1.225 176.918 175.900 -0.346 0.000 1.186 94 Y CA -1.160 56.527 58.100 -0.689 0.000 1.266 94 Y CB -0.358 37.307 38.460 -1.324 0.000 1.101 94 Y HN 0.278 nan 8.280 nan 0.000 0.517 95 T N 0.474 114.972 114.554 -0.093 0.000 2.982 95 T HA 0.583 4.933 4.350 -0.000 0.000 0.321 95 T C -1.431 173.260 174.700 -0.014 0.000 1.229 95 T CA -0.812 61.268 62.100 -0.033 0.000 1.044 95 T CB 1.712 70.545 68.868 -0.058 0.000 1.184 95 T HN 0.169 nan 8.240 nan 0.000 0.477 96 R N 2.901 123.414 120.500 0.022 0.000 2.711 96 R HA 0.672 5.012 4.340 -0.000 0.000 0.284 96 R C 1.055 177.372 176.300 0.030 0.000 0.968 96 R CA -0.667 55.448 56.100 0.026 0.000 0.924 96 R CB 0.737 31.064 30.300 0.046 0.000 1.162 96 R HN 0.697 nan 8.270 nan 0.000 0.465 97 I N 0.984 121.567 120.570 0.021 0.000 2.628 97 I HA 0.236 4.406 4.170 -0.000 0.000 0.255 97 I C -0.188 175.961 176.117 0.054 0.000 1.119 97 I CA 0.001 61.317 61.300 0.027 0.000 1.448 97 I CB 0.098 38.102 38.000 0.007 0.000 1.133 97 I HN 0.488 nan 8.210 nan 0.000 0.438 98 L N 3.426 124.674 121.223 0.042 0.000 3.927 98 L HA -0.209 4.131 4.340 -0.000 0.000 0.540 98 L C 0.086 177.005 176.870 0.081 0.000 1.118 98 L CA 1.188 56.053 54.840 0.043 0.000 0.761 98 L CB -1.472 40.610 42.059 0.039 0.000 1.212 98 L HN 0.602 nan 8.230 nan 0.000 0.771 99 K N 0.316 120.741 120.400 0.042 0.000 2.297 99 K HA 0.437 4.757 4.320 -0.000 0.000 0.286 99 K C 1.219 177.837 176.600 0.030 0.000 1.053 99 K CA -0.158 56.155 56.287 0.043 0.000 0.940 99 K CB 1.188 33.685 32.500 -0.006 0.000 1.019 99 K HN 0.455 nan 8.250 nan 0.000 0.475 100 C N 1.440 120.786 119.300 0.077 0.000 4.365 100 C HA 0.655 5.115 4.460 -0.000 0.000 0.279 100 C C 0.972 175.941 174.990 -0.036 0.000 1.476 100 C CA 0.478 59.526 59.018 0.050 0.000 1.665 100 C CB -1.101 26.734 27.740 0.157 0.000 2.046 100 C HN 1.075 nan 8.230 nan 0.000 0.607 101 G N -1.179 107.592 108.800 -0.048 0.000 2.453 101 G HA2 0.414 4.374 3.960 -0.000 0.000 0.665 101 G HA3 0.414 4.374 3.960 -0.000 0.000 0.665 101 G C -0.812 174.040 174.900 -0.080 0.000 1.411 101 G CA -0.341 44.627 45.100 -0.220 0.000 0.889 101 G HN 1.290 nan 8.290 nan 0.000 0.651 102 F N -1.097 118.864 119.950 0.019 0.000 2.205 102 F HA -0.104 4.423 4.527 -0.000 0.000 0.442 102 F C 0.835 176.642 175.800 0.012 0.000 1.197 102 F CA 0.514 58.521 58.000 0.013 0.000 1.444 102 F CB -0.638 38.370 39.000 0.013 0.000 2.233 102 F HN 0.995 nan 8.300 nan 0.000 0.749 103 R N 2.296 122.909 120.500 0.187 0.000 2.531 103 R HA 0.715 5.055 4.340 -0.000 0.000 0.273 103 R C 1.291 177.641 176.300 0.082 0.000 1.070 103 R CA 0.232 56.392 56.100 0.101 0.000 1.112 103 R CB 1.054 31.387 30.300 0.054 0.000 1.049 103 R HN 0.581 nan 8.270 nan 0.000 0.508 104 A N 3.709 126.560 122.820 0.051 0.000 2.021 104 A HA -0.164 4.156 4.320 -0.000 0.000 0.206 104 A C 1.898 179.494 177.584 0.020 0.000 1.210 104 A CA 1.902 53.958 52.037 0.030 0.000 0.733 104 A CB -1.991 17.021 19.000 0.020 0.000 0.839 104 A HN 0.967 nan 8.150 nan 0.000 0.495 105 G N 0.682 109.491 108.800 0.014 0.000 2.838 105 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.215 105 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.215 105 G C 0.362 175.270 174.900 0.013 0.000 1.327 105 G CA 1.297 46.403 45.100 0.009 0.000 0.802 105 G HN 0.888 nan 8.290 nan 0.000 0.658 106 D N -0.329 120.083 120.400 0.020 0.000 2.350 106 D HA 0.054 4.694 4.640 -0.000 0.000 0.249 106 D C 0.169 176.501 176.300 0.054 0.000 1.119 106 D CA -0.570 53.447 54.000 0.029 0.000 0.886 106 D CB 0.229 41.045 40.800 0.027 0.000 1.195 106 D HN 0.287 nan 8.370 nan 0.000 0.437 107 N N 1.160 119.896 118.700 0.060 0.000 3.127 107 N HA 0.182 4.922 4.740 -0.000 0.000 0.317 107 N C -1.028 174.588 175.510 0.178 0.000 1.242 107 N CA -0.364 52.758 53.050 0.121 0.000 1.203 107 N CB -0.179 38.345 38.487 0.062 0.000 1.462 107 N HN 0.532 nan 8.380 nan 0.000 0.546 108 A N 2.516 125.420 122.820 0.140 0.000 2.318 108 A HA 0.457 4.777 4.320 -0.000 0.000 0.324 108 A C -2.369 175.254 177.584 0.066 0.000 1.170 108 A CA -1.602 50.489 52.037 0.092 0.000 0.810 108 A CB 0.918 19.946 19.000 0.047 0.000 1.198 108 A HN 0.298 nan 8.150 nan 0.000 0.484 109 P HA 0.043 nan 4.420 nan 0.000 0.258 109 P C -0.515 176.752 177.300 -0.055 0.000 1.187 109 P CA 0.701 63.747 63.100 -0.090 0.000 0.767 109 P CB 0.325 31.965 31.700 -0.101 0.000 0.770 110 M N 2.449 122.018 119.600 -0.052 0.000 2.573 110 M HA 0.727 5.207 4.480 -0.000 0.000 0.309 110 M C 0.409 176.695 176.300 -0.023 0.000 1.202 110 M CA -0.743 54.534 55.300 -0.038 0.000 0.975 110 M CB 2.076 34.664 32.600 -0.020 0.000 1.600 110 M HN 0.371 nan 8.290 nan 0.000 0.479 111 A N 0.501 123.300 122.820 -0.036 0.000 2.535 111 A HA 0.805 5.125 4.320 -0.000 0.000 0.296 111 A C -2.076 175.505 177.584 -0.006 0.000 1.248 111 A CA -0.463 51.591 52.037 0.028 0.000 0.686 111 A CB 1.463 20.464 19.000 0.002 0.000 1.315 111 A HN 0.762 nan 8.150 nan 0.000 0.460 112 Y N 0.052 120.336 120.300 -0.026 0.000 2.520 112 Y HA 0.353 4.903 4.550 -0.000 0.000 0.339 112 Y C -0.301 175.592 175.900 -0.012 0.000 1.113 112 Y CA -0.136 57.954 58.100 -0.018 0.000 1.255 112 Y CB 1.321 39.774 38.460 -0.012 0.000 1.099 112 Y HN 0.649 nan 8.280 nan 0.000 0.628 113 I N 3.917 124.521 120.570 0.056 0.000 2.416 113 I HA 0.253 4.423 4.170 -0.000 0.000 0.288 113 I C -0.370 175.784 176.117 0.063 0.000 1.051 113 I CA 0.355 61.682 61.300 0.046 0.000 1.375 113 I CB 0.405 38.408 38.000 0.004 0.000 1.407 113 I HN 0.542 nan 8.210 nan 0.000 0.516 114 E N 7.944 128.192 120.200 0.080 0.000 2.412 114 E HA 0.279 4.629 4.350 -0.000 0.000 0.279 114 E C -1.738 174.924 176.600 0.103 0.000 0.984 114 E CA -0.775 55.682 56.400 0.096 0.000 0.788 114 E CB 1.677 31.449 29.700 0.121 0.000 1.277 114 E HN 0.636 nan 8.360 nan 0.000 0.455 115 L N 2.684 123.988 121.223 0.135 0.000 2.490 115 L HA 0.066 4.406 4.340 -0.000 0.000 0.274 115 L C 1.886 178.903 176.870 0.245 0.000 1.201 115 L CA -0.399 54.572 54.840 0.217 0.000 0.869 115 L CB 0.564 42.800 42.059 0.295 0.000 1.123 115 L HN 0.465 nan 8.230 nan 0.000 0.484 116 V N 1.450 121.559 119.914 0.324 0.000 2.392 116 V HA -0.230 3.890 4.120 -0.000 0.000 0.249 116 V C 1.525 177.750 176.094 0.218 0.000 1.059 116 V CA 2.057 64.516 62.300 0.266 0.000 1.051 116 V CB -0.636 31.368 31.823 0.302 0.000 0.658 116 V HN 1.038 nan 8.190 nan 0.000 0.455 117 D N 0.122 120.662 120.400 0.233 0.000 2.519 117 D HA -0.070 4.570 4.640 -0.000 0.000 0.238 117 D C 1.363 177.667 176.300 0.005 0.000 1.192 117 D CA -0.093 53.912 54.000 0.008 0.000 0.835 117 D CB -0.635 40.000 40.800 -0.275 0.000 0.975 117 D HN 0.293 nan 8.370 nan 0.000 0.490 118 R N 0.960 121.496 120.500 0.059 0.000 3.192 118 R HA 0.027 4.367 4.340 -0.000 0.000 0.264 118 R C 0.130 176.445 176.300 0.024 0.000 1.464 118 R CA -0.075 56.051 56.100 0.043 0.000 1.309 118 R CB -0.347 29.995 30.300 0.069 0.000 1.283 118 R HN 0.125 nan 8.270 nan 0.000 0.584 119 S N 0.090 115.796 115.700 0.009 0.000 3.870 119 S HA -0.006 4.464 4.470 -0.000 0.000 0.198 119 S C 0.283 174.882 174.600 -0.003 0.000 1.336 119 S CA -0.516 57.686 58.200 0.003 0.000 1.049 119 S CB -0.049 63.148 63.200 -0.004 0.000 1.412 119 S HN 0.338 nan 8.310 nan 0.000 0.448 120 E N 0.000 120.202 120.200 0.004 0.000 2.725 120 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 120 E CA 0.000 56.401 56.400 0.002 0.000 0.976 120 E CB 0.000 29.706 29.700 0.010 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440