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 2wdi_1_O DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEIK RPDGSAIRFD DNAAVIINNQ LEPRGTRVFG DATA SEQUENCE PVARELREKG FMKIVSLAPE VL 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 0.000 176.283 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.252 55.300 -0.080 0.000 0.988 1 M CB 0.000 32.452 32.600 -0.247 0.000 1.302 2 I N 3.632 124.233 120.570 0.052 0.000 2.428 2 I HA 0.448 4.618 4.170 0.000 0.000 0.289 2 I C 0.123 176.327 176.117 0.146 0.000 1.019 2 I CA 0.283 61.629 61.300 0.077 0.000 1.351 2 I CB 1.383 39.415 38.000 0.052 0.000 1.412 2 I HN 0.883 nan 8.210 nan 0.000 0.513 3 Q N 7.495 127.378 119.800 0.138 0.000 2.495 3 Q HA 0.616 4.956 4.340 0.000 0.000 0.287 3 Q C -2.961 173.095 176.000 0.094 0.000 1.078 3 Q CA -2.075 53.817 55.803 0.149 0.000 0.793 3 Q CB 2.398 31.267 28.738 0.218 0.000 1.459 3 Q HN 0.292 nan 8.270 nan 0.000 0.422 4 P HA -0.067 nan 4.420 nan 0.000 0.264 4 P C -0.271 177.070 177.300 0.070 0.000 1.193 4 P CA 0.633 63.767 63.100 0.057 0.000 0.763 4 P CB 1.228 32.952 31.700 0.039 0.000 0.810 5 Q N -0.031 119.819 119.800 0.084 0.000 3.559 5 Q HA -0.081 4.259 4.340 0.000 0.000 0.187 5 Q C -0.472 175.621 176.000 0.156 0.000 0.635 5 Q CA 1.198 57.065 55.803 0.107 0.000 1.165 5 Q CB -2.143 26.640 28.738 0.075 0.000 0.752 5 Q HN 0.533 nan 8.270 nan 0.000 1.152 6 T N 1.249 115.886 114.554 0.137 0.000 2.913 6 T HA 0.433 4.783 4.350 0.000 0.000 0.297 6 T C -0.328 174.520 174.700 0.246 0.000 1.029 6 T CA 0.023 62.219 62.100 0.160 0.000 1.104 6 T CB 0.363 69.290 68.868 0.099 0.000 0.964 6 T HN 0.122 nan 8.240 nan 0.000 0.532 7 Y N 2.089 122.390 120.300 0.003 0.000 2.323 7 Y HA 0.477 5.027 4.550 0.000 0.000 0.331 7 Y C -0.130 175.767 175.900 -0.006 0.000 1.092 7 Y CA -1.365 56.734 58.100 -0.002 0.000 1.150 7 Y CB 0.869 39.327 38.460 -0.003 0.000 1.200 7 Y HN 0.283 nan 8.280 nan 0.000 0.472 8 L N 3.390 124.595 121.223 -0.029 0.000 2.385 8 L HA 0.321 4.661 4.340 0.000 0.000 0.273 8 L C -0.286 176.557 176.870 -0.045 0.000 0.990 8 L CA -1.098 53.727 54.840 -0.025 0.000 0.821 8 L CB 1.823 43.853 42.059 -0.048 0.000 1.279 8 L HN 0.587 nan 8.230 nan 0.000 0.412 9 E N 2.158 122.346 120.200 -0.019 0.000 2.338 9 E HA 0.306 4.656 4.350 0.000 0.000 0.272 9 E C -0.623 175.953 176.600 -0.040 0.000 1.029 9 E CA -0.307 56.077 56.400 -0.026 0.000 0.872 9 E CB 1.396 31.086 29.700 -0.016 0.000 1.015 9 E HN 0.360 nan 8.360 nan 0.000 0.417 10 V N 2.247 122.136 119.914 -0.042 0.000 2.439 10 V HA 0.693 4.813 4.120 0.000 0.000 0.282 10 V C 0.537 176.635 176.094 0.006 0.000 1.039 10 V CA 0.220 62.505 62.300 -0.025 0.000 0.913 10 V CB 1.110 32.919 31.823 -0.024 0.000 0.983 10 V HN 0.780 nan 8.190 nan 0.000 0.460 11 A N 3.358 126.204 122.820 0.044 0.000 2.307 11 A HA 0.329 4.649 4.320 0.000 0.000 0.218 11 A C 0.625 178.413 177.584 0.339 0.000 1.228 11 A CA 0.450 52.575 52.037 0.147 0.000 0.857 11 A CB -0.788 18.253 19.000 0.067 0.000 0.897 11 A HN 1.064 nan 8.150 nan 0.000 0.495 12 D N -0.897 119.650 120.400 0.244 0.000 2.588 12 D HA 0.209 4.849 4.640 0.000 0.000 0.268 12 D C -0.115 176.424 176.300 0.399 0.000 1.176 12 D CA -0.632 53.537 54.000 0.281 0.000 1.080 12 D CB 0.072 40.939 40.800 0.111 0.000 1.186 12 D HN 0.045 nan 8.370 nan 0.000 0.619 13 N N -1.585 117.311 118.700 0.326 0.000 2.535 13 N HA 0.073 4.813 4.740 0.000 0.000 0.294 13 N C -0.163 175.414 175.510 0.112 0.000 1.408 13 N CA -0.412 52.791 53.050 0.255 0.000 0.927 13 N CB 0.106 38.795 38.487 0.337 0.000 1.276 13 N HN 0.273 nan 8.380 nan 0.000 0.505 14 T N -0.698 113.901 114.554 0.076 0.000 3.163 14 T HA 0.170 4.520 4.350 0.000 0.000 0.260 14 T C 1.470 176.183 174.700 0.022 0.000 1.156 14 T CA 0.946 63.071 62.100 0.040 0.000 1.072 14 T CB -0.206 68.678 68.868 0.027 0.000 0.937 14 T HN 0.633 nan 8.240 nan 0.000 0.528 15 G N 1.348 110.159 108.800 0.018 0.000 2.336 15 G HA2 -0.203 3.757 3.960 0.000 0.000 0.233 15 G HA3 -0.203 3.757 3.960 0.000 0.000 0.233 15 G C 0.415 175.307 174.900 -0.014 0.000 1.053 15 G CA -0.154 44.946 45.100 0.000 0.000 0.625 15 G HN 0.932 nan 8.290 nan 0.000 0.511 16 A N 0.017 122.829 122.820 -0.013 0.000 2.488 16 A HA 0.731 5.051 4.320 0.000 0.000 0.249 16 A C 1.145 178.706 177.584 -0.038 0.000 1.083 16 A CA 1.456 53.476 52.037 -0.027 0.000 0.768 16 A CB 0.587 19.570 19.000 -0.029 0.000 1.017 16 A HN 0.478 nan 8.150 nan 0.000 0.496 17 R N 0.472 120.944 120.500 -0.046 0.000 2.167 17 R HA 0.224 4.564 4.340 0.000 0.000 0.201 17 R C -0.251 176.015 176.300 -0.056 0.000 1.024 17 R CA 1.265 57.333 56.100 -0.053 0.000 1.053 17 R CB 0.251 30.524 30.300 -0.046 0.000 0.987 17 R HN 0.736 nan 8.270 nan 0.000 0.493 18 K N 0.257 120.614 120.400 -0.071 0.000 2.553 18 K HA 0.385 4.705 4.320 0.000 0.000 0.250 18 K C -1.214 175.248 176.600 -0.229 0.000 0.953 18 K CA -0.531 55.690 56.287 -0.110 0.000 0.800 18 K CB 2.502 34.978 32.500 -0.039 0.000 1.243 18 K HN 0.077 nan 8.250 nan 0.000 0.435 19 I N -0.964 119.434 120.570 -0.287 0.000 2.957 19 I HA 0.613 4.783 4.170 0.000 0.000 0.310 19 I C -1.015 174.798 176.117 -0.506 0.000 1.063 19 I CA -1.116 59.975 61.300 -0.349 0.000 1.033 19 I CB 2.271 40.163 38.000 -0.181 0.000 1.230 19 I HN 0.556 nan 8.210 nan 0.000 0.447 20 M N 4.500 123.841 119.600 -0.432 0.000 2.321 20 M HA 0.382 4.862 4.480 0.000 0.000 0.315 20 M C -0.770 175.477 176.300 -0.089 0.000 1.052 20 M CA -0.493 54.636 55.300 -0.285 0.000 0.936 20 M CB 1.669 34.146 32.600 -0.205 0.000 1.639 20 M HN 1.026 nan 8.290 nan 0.000 0.433 21 C N 5.173 124.461 119.300 -0.021 0.000 2.702 21 C HA 0.159 4.619 4.460 0.000 0.000 0.411 21 C C 1.298 176.297 174.990 0.016 0.000 1.286 21 C CA -0.151 58.869 59.018 0.003 0.000 1.979 21 C CB -0.219 27.538 27.740 0.029 0.000 2.728 21 C HN 0.911 nan 8.230 nan 0.000 0.652 22 I N 1.788 122.365 120.570 0.012 0.000 4.578 22 I HA 0.319 4.489 4.170 0.000 0.000 0.312 22 I C 0.578 176.704 176.117 0.015 0.000 1.224 22 I CA 0.485 61.794 61.300 0.015 0.000 1.318 22 I CB -0.682 37.322 38.000 0.007 0.000 1.388 22 I HN 0.636 nan 8.210 nan 0.000 0.461 23 R N 0.011 120.518 120.500 0.013 0.000 2.663 23 R HA 0.495 4.835 4.340 0.000 0.000 0.267 23 R C -1.588 174.720 176.300 0.013 0.000 1.038 23 R CA -0.361 55.746 56.100 0.012 0.000 0.886 23 R CB 2.278 32.582 30.300 0.008 0.000 1.249 23 R HN -0.200 nan 8.270 nan 0.000 0.463 24 V N 5.906 125.828 119.914 0.012 0.000 2.293 24 V HA 0.464 4.584 4.120 0.000 0.000 0.275 24 V C -0.704 175.396 176.094 0.011 0.000 1.021 24 V CA -0.621 61.688 62.300 0.015 0.000 0.815 24 V CB 0.770 32.607 31.823 0.022 0.000 1.025 24 V HN 0.694 nan 8.190 nan 0.000 0.448 25 L N 7.735 128.967 121.223 0.015 0.000 2.597 25 L HA 0.351 4.691 4.340 0.000 0.000 0.271 25 L C 0.539 177.421 176.870 0.020 0.000 1.157 25 L CA 0.676 55.526 54.840 0.018 0.000 0.928 25 L CB -0.270 41.804 42.059 0.025 0.000 1.216 25 L HN 0.787 nan 8.230 nan 0.000 0.481 26 K N 1.318 121.726 120.400 0.013 0.000 1.898 26 K HA 0.327 4.647 4.320 0.000 0.000 0.251 26 K C 0.247 176.850 176.600 0.005 0.000 0.625 26 K CA -0.442 55.852 56.287 0.013 0.000 0.463 26 K CB 0.108 32.614 32.500 0.010 0.000 1.666 26 K HN 0.509 nan 8.250 nan 0.000 0.513 27 G N 0.582 109.383 108.800 0.000 0.000 2.608 27 G HA2 -0.098 3.862 3.960 0.000 0.000 0.291 27 G HA3 -0.098 3.862 3.960 0.000 0.000 0.291 27 G C 0.716 175.612 174.900 -0.007 0.000 1.306 27 G CA 0.647 45.745 45.100 -0.004 0.000 1.085 27 G HN 0.538 nan 8.290 nan 0.000 0.619 28 S N -1.460 114.235 115.700 -0.009 0.000 2.660 28 S HA 0.000 4.470 4.470 0.000 0.000 0.228 28 S C 0.710 175.301 174.600 -0.016 0.000 0.966 28 S CA 0.675 58.869 58.200 -0.009 0.000 0.940 28 S CB -0.434 62.762 63.200 -0.008 0.000 0.773 28 S HN 0.991 nan 8.310 nan 0.000 0.535 29 N N -0.301 118.385 118.700 -0.023 0.000 2.776 29 N HA 0.277 5.017 4.740 0.000 0.000 0.215 29 N C -0.674 174.802 175.510 -0.057 0.000 1.347 29 N CA -0.053 52.974 53.050 -0.037 0.000 1.323 29 N CB -0.317 38.148 38.487 -0.037 0.000 1.547 29 N HN 0.280 nan 8.380 nan 0.000 0.582 30 A N 0.871 123.660 122.820 -0.052 0.000 2.492 30 A HA 0.332 4.652 4.320 0.000 0.000 0.254 30 A C 1.170 178.672 177.584 -0.136 0.000 1.091 30 A CA -0.237 51.757 52.037 -0.072 0.000 0.768 30 A CB 0.575 19.554 19.000 -0.035 0.000 1.028 30 A HN 0.275 nan 8.150 nan 0.000 0.498 31 K N 1.652 121.903 120.400 -0.248 0.000 1.964 31 K HA -0.071 4.249 4.320 0.000 0.000 0.218 31 K C 0.207 176.513 176.600 -0.490 0.000 1.043 31 K CA 1.679 57.658 56.287 -0.514 0.000 0.966 31 K CB -0.604 31.352 32.500 -0.907 0.000 0.739 31 K HN 0.754 nan 8.250 nan 0.000 0.443 32 Y N -0.932 119.373 120.300 0.010 0.000 2.612 32 Y HA 0.572 5.122 4.550 0.000 0.000 0.334 32 Y C -0.033 175.872 175.900 0.008 0.000 1.227 32 Y CA -1.544 56.562 58.100 0.010 0.000 1.356 32 Y CB 0.645 39.111 38.460 0.011 0.000 1.534 32 Y HN 0.123 nan 8.280 nan 0.000 0.576 33 A N 0.034 122.971 122.820 0.196 0.000 2.459 33 A HA 0.632 4.952 4.320 0.000 0.000 0.296 33 A C -0.626 177.003 177.584 0.076 0.000 1.039 33 A CA -0.412 51.682 52.037 0.096 0.000 0.698 33 A CB 1.635 20.669 19.000 0.057 0.000 1.261 33 A HN 0.666 nan 8.150 nan 0.000 0.405 34 T N 0.191 114.774 114.554 0.049 0.000 2.762 34 T HA 0.560 4.910 4.350 0.000 0.000 0.272 34 T C -0.312 174.386 174.700 -0.003 0.000 0.982 34 T CA -0.291 61.828 62.100 0.031 0.000 1.013 34 T CB 0.922 69.816 68.868 0.044 0.000 1.309 34 T HN 0.998 nan 8.240 nan 0.000 0.572 35 V N 2.043 121.956 119.914 -0.001 0.000 2.625 35 V HA 0.340 4.460 4.120 0.000 0.000 0.305 35 V C 1.852 177.908 176.094 -0.063 0.000 1.055 35 V CA 1.520 63.800 62.300 -0.034 0.000 1.209 35 V CB -0.156 31.677 31.823 0.015 0.000 0.877 35 V HN 1.332 nan 8.190 nan 0.000 0.489 36 G N 3.352 112.058 108.800 -0.157 0.000 2.195 36 G HA2 -0.180 3.780 3.960 0.000 0.000 0.246 36 G HA3 -0.180 3.780 3.960 0.000 0.000 0.246 36 G C -0.072 174.717 174.900 -0.184 0.000 0.984 36 G CA 0.079 45.053 45.100 -0.211 0.000 0.633 36 G HN 0.670 nan 8.290 nan 0.000 0.525 37 D N 0.057 120.385 120.400 -0.121 0.000 2.253 37 D HA 0.582 5.222 4.640 0.000 0.000 0.249 37 D C 0.302 176.552 176.300 -0.083 0.000 1.049 37 D CA -0.200 53.768 54.000 -0.054 0.000 0.929 37 D CB 2.221 43.016 40.800 -0.009 0.000 1.176 37 D HN 0.097 nan 8.370 nan 0.000 0.437 38 V N 1.987 121.895 119.914 -0.010 0.000 2.630 38 V HA 0.546 4.666 4.120 0.000 0.000 0.305 38 V C 0.402 176.502 176.094 0.010 0.000 1.046 38 V CA -0.620 61.683 62.300 0.005 0.000 0.934 38 V CB 1.663 33.539 31.823 0.089 0.000 1.003 38 V HN 0.420 nan 8.190 nan 0.000 0.451 39 I N 1.301 121.872 120.570 0.003 0.000 3.074 39 I HA 0.789 4.959 4.170 0.000 0.000 0.310 39 I C -1.095 175.024 176.117 0.004 0.000 1.153 39 I CA -1.021 60.282 61.300 0.005 0.000 0.993 39 I CB 2.347 40.346 38.000 -0.002 0.000 1.237 39 I HN 0.256 nan 8.210 nan 0.000 0.443 40 V N 2.581 122.498 119.914 0.004 0.000 2.612 40 V HA 0.929 5.049 4.120 0.000 0.000 0.301 40 V C 0.444 176.534 176.094 -0.007 0.000 1.046 40 V CA 0.072 62.372 62.300 0.001 0.000 0.946 40 V CB 1.047 32.873 31.823 0.004 0.000 1.003 40 V HN 1.081 nan 8.190 nan 0.000 0.459 41 A N 2.693 125.503 122.820 -0.016 0.000 2.529 41 A HA 0.884 5.204 4.320 0.000 0.000 0.296 41 A C -0.737 176.826 177.584 -0.036 0.000 1.205 41 A CA -0.425 51.593 52.037 -0.031 0.000 0.671 41 A CB 1.858 20.828 19.000 -0.051 0.000 1.301 41 A HN 0.819 nan 8.150 nan 0.000 0.450 42 S N -0.094 115.571 115.700 -0.057 0.000 2.605 42 S HA 0.528 4.998 4.470 0.000 0.000 0.308 42 S C -0.864 173.681 174.600 -0.091 0.000 1.113 42 S CA -0.434 57.733 58.200 -0.054 0.000 1.049 42 S CB 0.852 64.032 63.200 -0.032 0.000 1.001 42 S HN 1.158 nan 8.310 nan 0.000 0.480 43 V N 7.282 127.153 119.914 -0.072 0.000 2.450 43 V HA 0.143 4.263 4.120 0.000 0.000 0.281 43 V C 1.121 177.166 176.094 -0.081 0.000 1.019 43 V CA 0.221 62.470 62.300 -0.085 0.000 1.062 43 V CB 0.394 32.186 31.823 -0.052 0.000 0.979 43 V HN 0.821 nan 8.190 nan 0.000 0.477 44 K N 3.737 124.060 120.400 -0.127 0.000 2.108 44 K HA 0.117 4.437 4.320 0.000 0.000 0.204 44 K C 0.755 177.344 176.600 -0.019 0.000 1.036 44 K CA 0.743 56.989 56.287 -0.068 0.000 0.965 44 K CB 0.323 32.754 32.500 -0.116 0.000 0.804 44 K HN 0.918 nan 8.250 nan 0.000 0.454 45 E N -0.068 120.114 120.200 -0.029 0.000 2.227 45 E HA 0.682 5.032 4.350 0.000 0.000 0.268 45 E C -1.213 175.373 176.600 -0.023 0.000 0.907 45 E CA -0.949 55.449 56.400 -0.004 0.000 0.786 45 E CB 2.320 32.033 29.700 0.022 0.000 1.191 45 E HN 0.049 nan 8.360 nan 0.000 0.411 46 A N 2.460 125.270 122.820 -0.016 0.000 2.588 46 A HA 0.568 4.888 4.320 0.000 0.000 0.290 46 A C -1.284 176.290 177.584 -0.016 0.000 1.136 46 A CA -0.806 51.219 52.037 -0.021 0.000 0.681 46 A CB 0.811 19.799 19.000 -0.020 0.000 1.282 46 A HN 0.531 nan 8.150 nan 0.000 0.421 47 I N 0.486 121.045 120.570 -0.018 0.000 3.156 47 I HA 0.402 4.572 4.170 0.000 0.000 0.306 47 I C -1.244 174.868 176.117 -0.009 0.000 1.048 47 I CA -1.408 59.883 61.300 -0.015 0.000 1.207 47 I CB 0.480 38.469 38.000 -0.019 0.000 1.456 47 I HN 0.564 nan 8.210 nan 0.000 0.616 48 P HA -0.034 nan 4.420 nan 0.000 0.203 48 P C 0.021 177.320 177.300 -0.002 0.000 1.202 48 P CA 0.985 64.083 63.100 -0.004 0.000 0.917 48 P CB 0.187 31.885 31.700 -0.003 0.000 0.750 49 R N 0.939 121.438 120.500 -0.000 0.000 4.739 49 R HA 0.266 4.606 4.340 0.000 0.000 0.203 49 R C 0.743 177.045 176.300 0.003 0.000 2.125 49 R CA -0.217 55.884 56.100 0.002 0.000 1.743 49 R CB -1.699 28.603 30.300 0.003 0.000 1.271 49 R HN 0.190 nan 8.270 nan 0.000 0.746 50 G N -0.521 108.280 108.800 0.002 0.000 2.503 50 G HA2 0.334 4.294 3.960 0.000 0.000 0.257 50 G HA3 0.334 4.294 3.960 0.000 0.000 0.257 50 G C 0.620 175.523 174.900 0.005 0.000 1.214 50 G CA -0.246 44.856 45.100 0.003 0.000 0.839 50 G HN 0.341 nan 8.290 nan 0.000 0.559 51 A N 0.501 123.326 122.820 0.008 0.000 2.261 51 A HA 0.458 4.778 4.320 0.000 0.000 0.208 51 A C 0.482 178.069 177.584 0.005 0.000 1.223 51 A CA 0.348 52.390 52.037 0.008 0.000 0.833 51 A CB -0.298 18.709 19.000 0.013 0.000 0.830 51 A HN 1.256 nan 8.150 nan 0.000 0.483 52 V N -0.231 119.685 119.914 0.002 0.000 2.903 52 V HA 0.415 4.535 4.120 0.000 0.000 0.289 52 V C -1.691 174.399 176.094 -0.006 0.000 1.355 52 V CA -0.915 61.383 62.300 -0.002 0.000 0.953 52 V CB 2.120 33.941 31.823 -0.004 0.000 1.102 52 V HN 0.414 nan 8.190 nan 0.000 0.435 53 K N 3.281 123.677 120.400 -0.006 0.000 2.168 53 K HA 0.622 4.942 4.320 0.000 0.000 0.239 53 K C -0.233 176.360 176.600 -0.011 0.000 0.999 53 K CA -0.612 55.671 56.287 -0.007 0.000 0.900 53 K CB 0.837 33.335 32.500 -0.004 0.000 1.111 53 K HN 0.710 nan 8.250 nan 0.000 0.452 54 E N 0.247 120.441 120.200 -0.010 0.000 2.413 54 E HA 0.213 4.563 4.350 0.000 0.000 0.263 54 E C 0.395 176.990 176.600 -0.009 0.000 1.015 54 E CA 0.676 57.069 56.400 -0.012 0.000 0.916 54 E CB 0.278 29.974 29.700 -0.006 0.000 0.947 54 E HN 0.757 nan 8.360 nan 0.000 0.440 55 G N 2.833 111.625 108.800 -0.013 0.000 2.149 55 G HA2 -0.187 3.773 3.960 0.000 0.000 0.235 55 G HA3 -0.187 3.773 3.960 0.000 0.000 0.235 55 G C -0.543 174.352 174.900 -0.009 0.000 1.018 55 G CA -0.167 44.928 45.100 -0.008 0.000 0.728 55 G HN 0.513 nan 8.290 nan 0.000 0.508 56 D N -0.714 119.678 120.400 -0.014 0.000 2.228 56 D HA 0.551 5.191 4.640 0.000 0.000 0.247 56 D C 0.385 176.677 176.300 -0.014 0.000 0.995 56 D CA -0.455 53.538 54.000 -0.011 0.000 0.903 56 D CB 1.927 42.720 40.800 -0.011 0.000 1.205 56 D HN 0.067 nan 8.370 nan 0.000 0.459 57 V N 2.261 122.169 119.914 -0.009 0.000 2.258 57 V HA 0.161 4.281 4.120 0.000 0.000 0.258 57 V C 0.549 176.638 176.094 -0.008 0.000 1.121 57 V CA -0.590 61.704 62.300 -0.009 0.000 0.942 57 V CB 0.296 32.116 31.823 -0.004 0.000 1.170 57 V HN 0.390 nan 8.190 nan 0.000 0.487 58 V N 2.317 122.223 119.914 -0.013 0.000 3.170 58 V HA 0.638 4.758 4.120 0.000 0.000 0.309 58 V C -0.085 176.007 176.094 -0.005 0.000 1.071 58 V CA -0.765 61.530 62.300 -0.008 0.000 1.063 58 V CB 1.603 33.419 31.823 -0.013 0.000 1.123 58 V HN 0.641 nan 8.190 nan 0.000 0.464 59 K N 0.934 121.337 120.400 0.004 0.000 2.208 59 K HA 0.876 5.196 4.320 0.000 0.000 0.247 59 K C -0.649 175.959 176.600 0.013 0.000 0.953 59 K CA -0.049 56.246 56.287 0.013 0.000 0.837 59 K CB 1.901 34.416 32.500 0.026 0.000 1.131 59 K HN 1.298 nan 8.250 nan 0.000 0.431 60 A N 1.196 124.022 122.820 0.010 0.000 2.608 60 A HA 0.521 4.841 4.320 0.000 0.000 0.292 60 A C -1.870 175.695 177.584 -0.032 0.000 1.066 60 A CA -0.661 51.373 52.037 -0.004 0.000 0.676 60 A CB 1.506 20.491 19.000 -0.025 0.000 1.277 60 A HN 0.441 nan 8.150 nan 0.000 0.413 61 V N 1.103 120.967 119.914 -0.084 0.000 2.667 61 V HA 0.669 4.789 4.120 0.000 0.000 0.308 61 V C -0.482 175.490 176.094 -0.203 0.000 1.048 61 V CA -0.505 61.661 62.300 -0.224 0.000 0.928 61 V CB 1.824 33.336 31.823 -0.518 0.000 1.004 61 V HN 0.947 nan 8.190 nan 0.000 0.444 62 V N 6.853 126.644 119.914 -0.207 0.000 2.461 62 V HA 0.244 4.364 4.120 0.000 0.000 0.275 62 V C 0.901 176.881 176.094 -0.190 0.000 1.047 62 V CA 0.462 62.669 62.300 -0.154 0.000 0.955 62 V CB 1.081 32.844 31.823 -0.101 0.000 0.988 62 V HN 0.920 nan 8.190 nan 0.000 0.471 63 V N 1.693 121.498 119.914 -0.181 0.000 3.605 63 V HA 0.510 4.630 4.120 0.000 0.000 0.284 63 V C 0.606 176.502 176.094 -0.330 0.000 1.386 63 V CA 0.143 62.311 62.300 -0.220 0.000 1.053 63 V CB -0.226 31.480 31.823 -0.194 0.000 0.857 63 V HN 0.821 nan 8.190 nan 0.000 0.436 64 R N 0.486 120.809 120.500 -0.294 0.000 2.629 64 R HA 0.634 4.974 4.340 0.000 0.000 0.266 64 R C -1.113 175.146 176.300 -0.068 0.000 1.051 64 R CA 0.311 56.164 56.100 -0.411 0.000 0.895 64 R CB 2.274 32.193 30.300 -0.634 0.000 1.246 64 R HN 0.474 nan 8.270 nan 0.000 0.459 65 T N -1.607 113.040 114.554 0.155 0.000 2.906 65 T HA 0.304 4.654 4.350 0.000 0.000 0.295 65 T C 0.322 175.129 174.700 0.178 0.000 1.061 65 T CA -0.959 61.219 62.100 0.129 0.000 1.000 65 T CB 2.360 71.286 68.868 0.096 0.000 1.103 65 T HN 0.437 nan 8.240 nan 0.000 0.486 66 K N 0.396 120.852 120.400 0.093 0.000 2.365 66 K HA 0.217 4.537 4.320 0.000 0.000 0.197 66 K C 0.611 177.233 176.600 0.036 0.000 1.042 66 K CA 0.552 56.883 56.287 0.073 0.000 0.987 66 K CB -0.147 32.378 32.500 0.042 0.000 0.779 66 K HN 0.498 nan 8.250 nan 0.000 0.484 67 K N 3.122 123.537 120.400 0.025 0.000 2.231 67 K HA 0.027 4.347 4.320 0.000 0.000 0.275 67 K C -0.946 175.656 176.600 0.004 0.000 1.105 67 K CA -0.392 55.891 56.287 -0.006 0.000 0.931 67 K CB 0.089 32.566 32.500 -0.037 0.000 1.296 67 K HN 0.170 nan 8.250 nan 0.000 0.446 68 E N 5.524 125.714 120.200 -0.017 0.000 3.311 68 E HA -0.193 4.157 4.350 0.000 0.000 0.264 68 E C -0.449 176.143 176.600 -0.015 0.000 0.875 68 E CA 0.733 57.111 56.400 -0.036 0.000 0.969 68 E CB -0.342 29.327 29.700 -0.053 0.000 0.910 68 E HN 0.521 nan 8.360 nan 0.000 0.548 69 I N 1.768 122.336 120.570 -0.003 0.000 2.396 69 I HA 0.191 4.361 4.170 0.000 0.000 0.289 69 I C 0.786 176.902 176.117 -0.001 0.000 1.056 69 I CA -0.517 60.794 61.300 0.019 0.000 1.365 69 I CB 0.307 38.341 38.000 0.057 0.000 1.407 69 I HN 0.291 nan 8.210 nan 0.000 0.509 70 K N 6.322 126.724 120.400 0.003 0.000 2.248 70 K HA 0.322 4.642 4.320 0.000 0.000 0.281 70 K C -0.286 176.317 176.600 0.005 0.000 1.054 70 K CA -0.708 55.578 56.287 -0.002 0.000 0.903 70 K CB 0.704 33.203 32.500 -0.001 0.000 1.077 70 K HN 0.488 nan 8.250 nan 0.000 0.474 71 R N 3.740 124.240 120.500 0.001 0.000 2.531 71 R HA 0.128 4.468 4.340 0.000 0.000 0.273 71 R C -1.677 174.627 176.300 0.007 0.000 1.070 71 R CA -2.014 54.090 56.100 0.007 0.000 1.112 71 R CB 0.219 30.521 30.300 0.004 0.000 1.049 71 R HN 0.561 nan 8.270 nan 0.000 0.508 72 P HA -0.107 nan 4.420 nan 0.000 0.229 72 P C 0.296 177.600 177.300 0.006 0.000 1.160 72 P CA 0.971 64.077 63.100 0.009 0.000 0.777 72 P CB 0.173 31.881 31.700 0.012 0.000 0.814 73 D N -0.951 119.452 120.400 0.005 0.000 2.363 73 D HA 0.079 4.719 4.640 0.000 0.000 0.226 73 D C 1.476 177.776 176.300 0.000 0.000 1.020 73 D CA 0.905 54.907 54.000 0.003 0.000 0.892 73 D CB -0.613 40.188 40.800 0.003 0.000 0.900 73 D HN 0.207 nan 8.370 nan 0.000 0.531 74 G N -0.515 108.285 108.800 -0.001 0.000 2.176 74 G HA2 -0.257 3.703 3.960 0.000 0.000 0.232 74 G HA3 -0.257 3.703 3.960 0.000 0.000 0.232 74 G C 0.384 175.279 174.900 -0.008 0.000 0.986 74 G CA 0.324 45.422 45.100 -0.004 0.000 0.643 74 G HN 0.892 nan 8.290 nan 0.000 0.522 75 S N -0.456 115.238 115.700 -0.010 0.000 2.718 75 S HA 0.978 5.448 4.470 0.000 0.000 0.300 75 S C -0.047 174.539 174.600 -0.023 0.000 1.117 75 S CA 0.496 58.685 58.200 -0.018 0.000 1.002 75 S CB 2.640 65.829 63.200 -0.019 0.000 1.092 75 S HN 2.038 nan 8.310 nan 0.000 0.542 76 A N 0.120 122.918 122.820 -0.037 0.000 2.587 76 A HA 0.818 5.138 4.320 0.000 0.000 0.293 76 A C -1.451 176.081 177.584 -0.086 0.000 1.087 76 A CA -0.662 51.346 52.037 -0.048 0.000 0.692 76 A CB 1.232 20.207 19.000 -0.042 0.000 1.291 76 A HN 0.981 nan 8.150 nan 0.000 0.407 77 I N 0.212 120.711 120.570 -0.118 0.000 2.689 77 I HA 0.809 4.980 4.170 0.000 0.000 0.299 77 I C -0.328 175.603 176.117 -0.309 0.000 1.059 77 I CA -0.534 60.622 61.300 -0.239 0.000 1.055 77 I CB 1.881 39.718 38.000 -0.271 0.000 1.243 77 I HN 0.765 nan 8.210 nan 0.000 0.425 78 R N 5.948 126.182 120.500 -0.444 0.000 2.522 78 R HA 0.542 4.882 4.340 0.000 0.000 0.283 78 R C -2.063 173.964 176.300 -0.456 0.000 1.074 78 R CA -0.431 55.463 56.100 -0.343 0.000 0.925 78 R CB 0.938 31.148 30.300 -0.151 0.000 1.205 78 R HN 0.458 nan 8.270 nan 0.000 0.436 79 F N 1.507 121.453 119.950 -0.006 0.000 2.450 79 F HA 0.302 4.829 4.527 0.000 0.000 0.328 79 F C 1.192 176.990 175.800 -0.003 0.000 1.068 79 F CA -0.708 57.291 58.000 -0.003 0.000 1.007 79 F CB 1.128 40.128 39.000 -0.001 0.000 1.251 79 F HN 0.518 nan 8.300 nan 0.000 0.492 80 D N 0.182 120.703 120.400 0.202 0.000 2.378 80 D HA -0.001 4.639 4.640 0.000 0.000 0.227 80 D C -0.244 176.111 176.300 0.093 0.000 1.012 80 D CA 1.032 55.097 54.000 0.108 0.000 0.905 80 D CB -0.363 40.484 40.800 0.078 0.000 0.895 80 D HN 0.572 nan 8.370 nan 0.000 0.532 81 D N -1.535 118.933 120.400 0.114 0.000 2.665 81 D HA 0.158 4.798 4.640 0.000 0.000 0.287 81 D C -1.044 175.287 176.300 0.051 0.000 1.266 81 D CA -0.844 53.195 54.000 0.065 0.000 0.830 81 D CB 0.023 40.846 40.800 0.039 0.000 1.356 81 D HN -0.356 nan 8.370 nan 0.000 0.437 82 N N -0.667 118.051 118.700 0.029 0.000 2.546 82 N HA 0.666 5.406 4.740 0.000 0.000 0.238 82 N C -0.943 174.556 175.510 -0.017 0.000 0.984 82 N CA -0.381 52.675 53.050 0.010 0.000 0.935 82 N CB 1.595 40.097 38.487 0.025 0.000 1.122 82 N HN 0.632 nan 8.380 nan 0.000 0.510 83 A N 1.242 124.026 122.820 -0.059 0.000 2.322 83 A HA 0.967 5.287 4.320 0.000 0.000 0.327 83 A C -0.723 176.809 177.584 -0.086 0.000 1.134 83 A CA -0.605 51.389 52.037 -0.071 0.000 0.831 83 A CB 1.270 20.216 19.000 -0.090 0.000 1.288 83 A HN 0.583 nan 8.150 nan 0.000 0.472 84 A N -0.310 122.467 122.820 -0.072 0.000 2.594 84 A HA 0.721 5.041 4.320 0.000 0.000 0.291 84 A C -1.481 176.071 177.584 -0.053 0.000 1.105 84 A CA -0.428 51.562 52.037 -0.077 0.000 0.694 84 A CB 1.181 20.139 19.000 -0.069 0.000 1.291 84 A HN 1.345 nan 8.150 nan 0.000 0.410 85 V N 1.232 121.114 119.914 -0.054 0.000 2.604 85 V HA 0.414 4.534 4.120 0.000 0.000 0.305 85 V C -0.786 175.303 176.094 -0.008 0.000 1.043 85 V CA -0.398 61.891 62.300 -0.018 0.000 0.888 85 V CB 1.592 33.404 31.823 -0.018 0.000 0.995 85 V HN 0.688 nan 8.190 nan 0.000 0.429 86 I N 5.997 126.572 120.570 0.010 0.000 2.496 86 I HA 0.248 4.418 4.170 0.000 0.000 0.285 86 I C 0.047 176.186 176.117 0.036 0.000 1.080 86 I CA 0.467 61.775 61.300 0.014 0.000 1.404 86 I CB 0.307 38.312 38.000 0.010 0.000 1.403 86 I HN 0.244 nan 8.210 nan 0.000 0.539 87 I N 5.766 126.364 120.570 0.047 0.000 2.607 87 I HA 0.342 4.512 4.170 0.000 0.000 0.305 87 I C 0.066 176.212 176.117 0.049 0.000 0.995 87 I CA -0.690 60.654 61.300 0.074 0.000 1.148 87 I CB 1.567 39.643 38.000 0.127 0.000 1.323 87 I HN 0.693 nan 8.210 nan 0.000 0.461 88 N N 2.957 121.683 118.700 0.042 0.000 2.472 88 N HA 0.123 4.863 4.740 0.000 0.000 0.289 88 N C 0.270 175.794 175.510 0.023 0.000 1.156 88 N CA -0.362 52.703 53.050 0.025 0.000 0.940 88 N CB 0.706 39.203 38.487 0.015 0.000 1.200 88 N HN 0.346 nan 8.380 nan 0.000 0.511 89 N N 0.160 118.869 118.700 0.015 0.000 2.242 89 N HA -0.206 4.534 4.740 0.000 0.000 0.191 89 N C 0.278 175.791 175.510 0.006 0.000 1.005 89 N CA 1.563 54.620 53.050 0.012 0.000 0.877 89 N CB -0.089 38.402 38.487 0.007 0.000 0.983 89 N HN 0.578 nan 8.380 nan 0.000 0.439 90 Q N -0.037 119.762 119.800 -0.002 0.000 2.228 90 Q HA 0.261 4.601 4.340 0.000 0.000 0.211 90 Q C -0.099 175.882 176.000 -0.030 0.000 0.890 90 Q CA -0.133 55.660 55.803 -0.017 0.000 0.953 90 Q CB 0.266 28.991 28.738 -0.021 0.000 1.053 90 Q HN 0.129 nan 8.270 nan 0.000 0.471 91 L N 0.031 121.250 121.223 -0.006 0.000 4.232 91 L HA -0.279 4.061 4.340 0.000 0.000 0.415 91 L C -0.634 176.229 176.870 -0.011 0.000 1.168 91 L CA 1.311 56.152 54.840 0.001 0.000 0.966 91 L CB -2.204 39.807 42.059 -0.079 0.000 2.052 91 L HN 0.431 nan 8.230 nan 0.000 0.887 92 E N 1.276 121.477 120.200 0.002 0.000 2.202 92 E HA 0.465 4.815 4.350 0.000 0.000 0.272 92 E C -2.013 174.612 176.600 0.043 0.000 0.951 92 E CA -2.029 54.375 56.400 0.007 0.000 0.813 92 E CB 1.150 30.842 29.700 -0.013 0.000 1.151 92 E HN 0.070 nan 8.360 nan 0.000 0.398 93 P HA -0.007 nan 4.420 nan 0.000 0.269 93 P C -0.154 177.164 177.300 0.030 0.000 1.209 93 P CA 0.024 63.154 63.100 0.051 0.000 0.776 93 P CB 0.921 32.650 31.700 0.049 0.000 0.876 94 R N 1.329 121.846 120.500 0.029 0.000 2.312 94 R HA 0.181 4.521 4.340 0.000 0.000 0.205 94 R C 1.320 177.633 176.300 0.021 0.000 0.904 94 R CA 0.133 56.246 56.100 0.021 0.000 1.052 94 R CB 0.242 30.554 30.300 0.020 0.000 1.014 94 R HN 0.564 nan 8.270 nan 0.000 0.503 95 G N -0.111 108.704 108.800 0.025 0.000 2.557 95 G HA2 0.201 4.161 3.960 0.000 0.000 0.302 95 G HA3 0.201 4.161 3.960 0.000 0.000 0.302 95 G C 0.641 175.546 174.900 0.009 0.000 1.311 95 G CA -0.084 45.033 45.100 0.027 0.000 1.030 95 G HN 0.112 nan 8.290 nan 0.000 0.509 96 T N -3.693 110.861 114.554 0.001 0.000 3.004 96 T HA 0.386 4.736 4.350 0.000 0.000 0.266 96 T C 0.925 175.587 174.700 -0.064 0.000 0.986 96 T CA -0.175 61.913 62.100 -0.021 0.000 0.902 96 T CB 0.375 69.238 68.868 -0.008 0.000 1.118 96 T HN 0.317 nan 8.240 nan 0.000 0.522 97 R N 0.007 120.447 120.500 -0.099 0.000 3.236 97 R HA 0.882 5.222 4.340 0.000 0.000 0.234 97 R C -1.529 174.581 176.300 -0.317 0.000 1.541 97 R CA -0.754 55.184 56.100 -0.270 0.000 1.038 97 R CB 1.366 31.416 30.300 -0.418 0.000 1.587 97 R HN 0.175 nan 8.270 nan 0.000 0.515 98 V N 0.846 120.369 119.914 -0.652 0.000 2.901 98 V HA 0.427 4.547 4.120 0.000 0.000 0.257 98 V C -2.022 173.697 176.094 -0.625 0.000 1.709 98 V CA -0.705 61.353 62.300 -0.405 0.000 0.926 98 V CB 1.619 33.339 31.823 -0.171 0.000 1.291 98 V HN 0.595 nan 8.190 nan 0.000 0.460 99 F N 4.385 124.318 119.950 -0.029 0.000 2.579 99 F HA 0.963 5.490 4.527 0.000 0.000 0.324 99 F C 0.960 176.737 175.800 -0.038 0.000 1.058 99 F CA -0.027 57.957 58.000 -0.026 0.000 0.944 99 F CB 1.923 40.910 39.000 -0.021 0.000 1.245 99 F HN 1.223 nan 8.300 nan 0.000 0.477 100 G N 1.331 110.230 108.800 0.164 0.000 2.915 100 G HA2 -0.136 3.824 3.960 0.000 0.000 0.337 100 G HA3 -0.136 3.824 3.960 0.000 0.000 0.337 100 G C -3.047 171.865 174.900 0.020 0.000 1.477 100 G CA -1.402 43.745 45.100 0.079 0.000 0.916 100 G HN 0.478 nan 8.290 nan 0.000 0.550 101 P HA 0.485 nan 4.420 nan 0.000 0.272 101 P C 0.082 177.299 177.300 -0.138 0.000 1.254 101 P CA 0.503 63.612 63.100 0.015 0.000 0.795 101 P CB 0.818 32.630 31.700 0.187 0.000 1.022 102 V N -4.788 115.068 119.914 -0.097 0.000 3.077 102 V HA 0.800 4.920 4.120 0.000 0.000 0.299 102 V C -0.920 175.174 176.094 -0.001 0.000 1.276 102 V CA -1.501 60.696 62.300 -0.171 0.000 0.993 102 V CB 1.298 33.062 31.823 -0.098 0.000 1.076 102 V HN 0.631 nan 8.190 nan 0.000 0.434 103 A N 3.492 126.321 122.820 0.014 0.000 2.401 103 A HA 0.587 4.907 4.320 0.000 0.000 0.259 103 A C 1.220 178.851 177.584 0.079 0.000 1.103 103 A CA -0.017 52.117 52.037 0.162 0.000 0.789 103 A CB 0.355 19.472 19.000 0.196 0.000 1.035 103 A HN 1.281 nan 8.150 nan 0.000 0.491 104 R N 1.193 121.745 120.500 0.086 0.000 2.341 104 R HA -0.121 4.219 4.340 0.000 0.000 0.213 104 R C 0.270 176.604 176.300 0.057 0.000 1.082 104 R CA 1.621 57.757 56.100 0.061 0.000 1.017 104 R CB -0.214 30.119 30.300 0.055 0.000 0.860 104 R HN 0.715 nan 8.270 nan 0.000 0.473 105 E N 1.364 121.598 120.200 0.057 0.000 2.265 105 E HA -0.067 4.283 4.350 0.000 0.000 0.196 105 E C 1.751 178.384 176.600 0.054 0.000 0.996 105 E CA 0.784 57.215 56.400 0.051 0.000 0.832 105 E CB -0.094 29.633 29.700 0.046 0.000 0.756 105 E HN 0.354 nan 8.360 nan 0.000 0.491 106 L N 0.035 121.282 121.223 0.040 0.000 2.012 106 L HA -0.218 4.122 4.340 0.000 0.000 0.210 106 L C 2.606 179.574 176.870 0.165 0.000 1.073 106 L CA 1.400 56.274 54.840 0.058 0.000 0.748 106 L CB -0.324 41.744 42.059 0.015 0.000 0.891 106 L HN 0.114 nan 8.230 nan 0.000 0.431 107 R N 0.456 121.023 120.500 0.110 0.000 2.070 107 R HA -0.198 4.142 4.340 0.000 0.000 0.233 107 R C 2.183 178.538 176.300 0.093 0.000 1.137 107 R CA 1.889 58.048 56.100 0.098 0.000 0.945 107 R CB -0.142 30.195 30.300 0.062 0.000 0.845 107 R HN 0.401 nan 8.270 nan 0.000 0.430 108 E N 0.240 120.486 120.200 0.077 0.000 2.114 108 E HA -0.225 4.125 4.350 0.000 0.000 0.199 108 E C 1.817 178.470 176.600 0.088 0.000 1.008 108 E CA 1.227 57.666 56.400 0.066 0.000 0.810 108 E CB -0.012 29.722 29.700 0.057 0.000 0.739 108 E HN 0.160 nan 8.360 nan 0.000 0.456 109 K N -0.590 119.891 120.400 0.136 0.000 2.432 109 K HA 0.010 4.330 4.320 0.000 0.000 0.196 109 K C 1.024 177.763 176.600 0.233 0.000 1.038 109 K CA 0.833 57.240 56.287 0.200 0.000 0.986 109 K CB 0.632 33.276 32.500 0.241 0.000 0.782 109 K HN 0.340 nan 8.250 nan 0.000 0.485 110 G N 1.179 110.080 108.800 0.169 0.000 2.167 110 G HA2 -0.219 3.741 3.960 0.000 0.000 0.194 110 G HA3 -0.219 3.741 3.960 0.000 0.000 0.194 110 G C -0.219 174.571 174.900 -0.184 0.000 1.027 110 G CA -0.545 44.551 45.100 -0.007 0.000 0.717 110 G HN 0.223 nan 8.290 nan 0.000 0.501 111 F N 1.057 121.005 119.950 -0.003 0.000 2.438 111 F HA 0.432 4.959 4.527 0.000 0.000 0.315 111 F C 1.888 177.683 175.800 -0.010 0.000 1.258 111 F CA -1.185 56.810 58.000 -0.007 0.000 1.180 111 F CB 0.587 39.582 39.000 -0.009 0.000 1.412 111 F HN -0.006 nan 8.300 nan 0.000 0.544 112 M N -0.004 119.625 119.600 0.048 0.000 2.084 112 M HA -0.210 4.270 4.480 0.000 0.000 0.259 112 M C 2.189 178.509 176.300 0.035 0.000 1.072 112 M CA 1.816 57.135 55.300 0.032 0.000 1.107 112 M CB -0.981 31.615 32.600 -0.007 0.000 1.299 112 M HN 0.319 nan 8.290 nan 0.000 0.413 113 K N 0.071 120.484 120.400 0.021 0.000 2.113 113 K HA -0.163 4.157 4.320 0.000 0.000 0.208 113 K C 1.936 178.550 176.600 0.022 0.000 1.047 113 K CA 1.211 57.507 56.287 0.014 0.000 0.928 113 K CB -0.290 32.214 32.500 0.006 0.000 0.716 113 K HN 0.281 nan 8.250 nan 0.000 0.446 114 I N 0.704 121.309 120.570 0.058 0.000 2.113 114 I HA -0.227 3.943 4.170 0.000 0.000 0.238 114 I C 2.418 178.545 176.117 0.017 0.000 1.070 114 I CA 1.277 62.602 61.300 0.042 0.000 1.332 114 I CB -1.591 36.458 38.000 0.081 0.000 1.044 114 I HN -0.090 nan 8.210 nan 0.000 0.402 115 V N 2.068 122.005 119.914 0.039 0.000 2.250 115 V HA -0.314 3.806 4.120 0.000 0.000 0.250 115 V C 2.914 179.012 176.094 0.007 0.000 1.060 115 V CA 2.602 64.916 62.300 0.024 0.000 1.030 115 V CB -1.393 30.455 31.823 0.042 0.000 0.643 115 V HN 0.616 nan 8.190 nan 0.000 0.445 116 S N -0.012 115.691 115.700 0.005 0.000 2.368 116 S HA -0.161 4.309 4.470 0.000 0.000 0.224 116 S C 2.043 176.629 174.600 -0.022 0.000 1.029 116 S CA 1.637 59.833 58.200 -0.006 0.000 0.988 116 S CB -0.731 62.465 63.200 -0.005 0.000 0.838 116 S HN 0.473 nan 8.310 nan 0.000 0.462 117 L N 1.612 122.817 121.223 -0.030 0.000 2.131 117 L HA 0.088 4.428 4.340 0.000 0.000 0.210 117 L C 1.589 178.410 176.870 -0.083 0.000 1.092 117 L CA 0.597 55.401 54.840 -0.060 0.000 0.759 117 L CB -0.792 41.229 42.059 -0.064 0.000 0.903 117 L HN 0.474 nan 8.230 nan 0.000 0.435 118 A N 0.645 123.427 122.820 -0.062 0.000 2.540 118 A HA 0.085 4.405 4.320 0.000 0.000 0.239 118 A C -1.532 176.021 177.584 -0.051 0.000 1.061 118 A CA -0.684 51.315 52.037 -0.064 0.000 0.758 118 A CB -0.363 18.615 19.000 -0.037 0.000 0.991 118 A HN 0.187 nan 8.150 nan 0.000 0.502 119 P HA 0.078 nan 4.420 nan 0.000 0.258 119 P C -0.257 177.044 177.300 0.001 0.000 1.403 119 P CA 0.652 63.735 63.100 -0.029 0.000 0.826 119 P CB -0.274 31.409 31.700 -0.028 0.000 1.414 120 E N -1.520 118.684 120.200 0.006 0.000 3.703 120 E HA 0.123 4.473 4.350 0.000 0.000 0.328 120 E C -2.092 174.531 176.600 0.039 0.000 1.142 120 E CA -0.443 55.973 56.400 0.027 0.000 0.894 120 E CB 0.197 29.922 29.700 0.042 0.000 1.117 120 E HN -0.272 nan 8.360 nan 0.000 0.528 121 V N 5.922 125.862 119.914 0.044 0.000 2.350 121 V HA 0.498 4.618 4.120 0.000 0.000 0.285 121 V C 0.178 176.320 176.094 0.080 0.000 1.014 121 V CA -0.393 61.942 62.300 0.059 0.000 0.831 121 V CB 0.873 32.721 31.823 0.042 0.000 1.000 121 V HN 0.573 nan 8.190 nan 0.000 0.433 122 L N 0.000 121.302 121.223 0.132 0.000 2.949 122 L HA 0.000 4.340 4.340 0.000 0.000 0.249 122 L CA 0.000 54.913 54.840 0.122 0.000 0.813 122 L CB 0.000 42.146 42.059 0.145 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502