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 1b00_1_B DATA FIRST_RESID 2 DATA SEQUENCE ARRILVVEDE APIREMVCFV LEQNGFQPVE AEDYDSAVNQ LNEPWPDLIL DATA SEQUENCE LDWMLPGGSG IQFIKHLKRE SMTRDIPVVM LTARGEEEDR VRGLETGADD DATA SEQUENCE YITKPFSPKE LVARIKAVMR RI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.609 177.584 0.042 0.000 1.274 2 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 3 R N 1.545 122.094 120.500 0.081 0.000 2.340 3 R HA 0.328 4.667 4.340 -0.001 0.000 0.300 3 R C -0.163 176.257 176.300 0.200 0.000 1.069 3 R CA -0.170 56.024 56.100 0.158 0.000 0.984 3 R CB 0.530 30.967 30.300 0.229 0.000 1.003 3 R HN 0.544 nan 8.270 nan 0.000 0.459 4 R N 3.184 123.764 120.500 0.132 0.000 2.340 4 R HA 0.369 4.709 4.340 -0.001 0.000 0.300 4 R C 0.063 176.413 176.300 0.083 0.000 1.069 4 R CA -0.484 55.679 56.100 0.104 0.000 0.984 4 R CB 0.728 31.074 30.300 0.076 0.000 1.003 4 R HN 0.296 nan 8.270 nan 0.000 0.459 5 I N 4.433 125.034 120.570 0.052 0.000 2.410 5 I HA 0.152 4.321 4.170 -0.001 0.000 0.286 5 I C -0.255 175.866 176.117 0.006 0.000 1.009 5 I CA -1.283 60.011 61.300 -0.010 0.000 1.111 5 I CB 1.335 39.266 38.000 -0.115 0.000 1.262 5 I HN 0.444 nan 8.210 nan 0.000 0.443 6 L N 8.525 129.761 121.223 0.023 0.000 2.361 6 L HA 0.300 4.639 4.340 -0.001 0.000 0.278 6 L C -0.284 176.592 176.870 0.010 0.000 1.113 6 L CA 0.186 55.045 54.840 0.031 0.000 0.849 6 L CB 0.892 42.995 42.059 0.074 0.000 1.155 6 L HN 0.317 nan 8.230 nan 0.000 0.452 7 V N 6.829 126.743 119.914 -0.000 0.000 2.277 7 V HA 0.222 4.342 4.120 -0.001 0.000 0.269 7 V C -0.092 175.990 176.094 -0.019 0.000 1.036 7 V CA -0.659 61.639 62.300 -0.002 0.000 0.821 7 V CB 1.026 32.857 31.823 0.013 0.000 1.052 7 V HN 0.517 nan 8.190 nan 0.000 0.462 8 V N 4.233 124.125 119.914 -0.038 0.000 2.338 8 V HA 0.507 4.627 4.120 -0.001 0.000 0.255 8 V C 0.007 176.078 176.094 -0.037 0.000 1.082 8 V CA -0.102 62.143 62.300 -0.093 0.000 0.951 8 V CB 0.603 32.304 31.823 -0.204 0.000 1.102 8 V HN 0.932 nan 8.190 nan 0.000 0.489 9 E N 3.289 123.475 120.200 -0.023 0.000 2.321 9 E HA 0.255 4.605 4.350 -0.001 0.000 0.281 9 E C 0.210 176.808 176.600 -0.002 0.000 0.910 9 E CA -0.457 55.949 56.400 0.010 0.000 0.770 9 E CB 1.803 31.528 29.700 0.042 0.000 1.225 9 E HN 0.555 nan 8.360 nan 0.000 0.417 10 D N 3.148 123.548 120.400 -0.001 0.000 2.327 10 D HA -0.053 4.587 4.640 -0.001 0.000 0.205 10 D C -0.303 175.996 176.300 -0.002 0.000 0.989 10 D CA 0.039 54.034 54.000 -0.008 0.000 0.873 10 D CB 0.370 41.161 40.800 -0.014 0.000 0.955 10 D HN 0.475 nan 8.370 nan 0.000 0.515 11 E N 0.584 120.788 120.200 0.006 0.000 2.029 11 E HA 0.296 4.646 4.350 -0.001 0.000 0.276 11 E C 0.931 177.535 176.600 0.007 0.000 1.163 11 E CA -0.314 56.089 56.400 0.005 0.000 0.909 11 E CB 1.275 30.980 29.700 0.008 0.000 1.046 11 E HN 0.236 nan 8.360 nan 0.000 0.406 12 A N 7.662 130.483 122.820 0.002 0.000 1.870 12 A HA -0.197 4.123 4.320 -0.001 0.000 0.219 12 A C -0.367 177.220 177.584 0.006 0.000 1.224 12 A CA 1.617 53.656 52.037 0.003 0.000 0.650 12 A CB -1.492 17.507 19.000 -0.002 0.000 0.836 12 A HN 0.589 nan 8.150 nan 0.000 0.454 13 P HA -0.134 nan 4.420 nan 0.000 0.219 13 P C 1.420 178.719 177.300 -0.002 0.000 1.146 13 P CA 1.067 64.162 63.100 -0.009 0.000 0.808 13 P CB -0.195 31.491 31.700 -0.023 0.000 0.779 14 I N -0.166 120.406 120.570 0.004 0.000 2.333 14 I HA -0.094 4.076 4.170 -0.001 0.000 0.246 14 I C 2.832 178.989 176.117 0.066 0.000 1.106 14 I CA 0.977 62.287 61.300 0.017 0.000 1.411 14 I CB -1.148 36.866 38.000 0.023 0.000 1.082 14 I HN -0.017 nan 8.210 nan 0.000 0.420 15 R N 1.064 121.598 120.500 0.056 0.000 2.083 15 R HA -0.226 4.113 4.340 -0.001 0.000 0.237 15 R C 2.295 178.640 176.300 0.076 0.000 1.137 15 R CA 1.903 58.041 56.100 0.064 0.000 0.951 15 R CB -0.171 30.152 30.300 0.037 0.000 0.851 15 R HN 0.370 nan 8.270 nan 0.000 0.434 16 E N -0.205 120.031 120.200 0.061 0.000 2.051 16 E HA -0.227 4.122 4.350 -0.001 0.000 0.192 16 E C 1.993 178.668 176.600 0.125 0.000 0.991 16 E CA 1.177 57.623 56.400 0.076 0.000 0.799 16 E CB 0.023 29.746 29.700 0.037 0.000 0.748 16 E HN 0.287 nan 8.360 nan 0.000 0.449 17 M N 0.570 120.233 119.600 0.105 0.000 2.117 17 M HA -0.143 4.337 4.480 -0.001 0.000 0.262 17 M C 2.346 178.788 176.300 0.237 0.000 1.065 17 M CA 0.949 56.342 55.300 0.156 0.000 1.114 17 M CB -0.397 32.244 32.600 0.068 0.000 1.361 17 M HN 0.123 nan 8.290 nan 0.000 0.408 18 V N -0.637 119.407 119.914 0.217 0.000 2.295 18 V HA -0.322 3.798 4.120 -0.001 0.000 0.246 18 V C 2.496 178.685 176.094 0.157 0.000 1.049 18 V CA 1.629 64.067 62.300 0.228 0.000 1.024 18 V CB -0.884 31.066 31.823 0.212 0.000 0.648 18 V HN 0.511 nan 8.190 nan 0.000 0.447 19 C N -0.578 118.809 119.300 0.144 0.000 2.413 19 C HA -0.178 4.282 4.460 -0.001 0.000 0.277 19 C C 2.559 177.639 174.990 0.150 0.000 1.265 19 C CA 1.166 60.257 59.018 0.123 0.000 1.752 19 C CB -1.210 26.599 27.740 0.114 0.000 1.998 19 C HN 0.650 nan 8.230 nan 0.000 0.489 20 F N 1.455 121.444 119.950 0.065 0.000 2.102 20 F HA -0.119 4.407 4.527 -0.001 0.000 0.298 20 F C 2.245 178.093 175.800 0.081 0.000 1.105 20 F CA 1.708 59.746 58.000 0.063 0.000 1.239 20 F CB -0.593 38.438 39.000 0.051 0.000 0.991 20 F HN 0.026 nan 8.300 nan 0.000 0.474 21 V N 0.783 120.730 119.914 0.056 0.000 2.407 21 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 21 V C 2.476 178.564 176.094 -0.009 0.000 1.055 21 V CA 1.916 64.213 62.300 -0.006 0.000 1.049 21 V CB -0.752 31.156 31.823 0.141 0.000 0.662 21 V HN 0.365 nan 8.190 nan 0.000 0.455 22 L N -0.557 120.692 121.223 0.044 0.000 2.027 22 L HA -0.167 4.173 4.340 -0.001 0.000 0.206 22 L C 2.555 179.512 176.870 0.145 0.000 1.074 22 L CA 1.660 56.587 54.840 0.146 0.000 0.745 22 L CB -0.664 41.438 42.059 0.072 0.000 0.898 22 L HN 0.319 nan 8.230 nan 0.000 0.433 23 E N -0.193 120.016 120.200 0.014 0.000 2.097 23 E HA -0.241 4.108 4.350 -0.001 0.000 0.196 23 E C 1.999 178.526 176.600 -0.121 0.000 1.000 23 E CA 1.091 57.468 56.400 -0.040 0.000 0.804 23 E CB 0.083 29.745 29.700 -0.063 0.000 0.740 23 E HN 0.389 nan 8.360 nan 0.000 0.454 24 Q N -0.205 119.443 119.800 -0.254 0.000 2.444 24 Q HA 0.023 4.362 4.340 -0.001 0.000 0.206 24 Q C 0.185 176.108 176.000 -0.129 0.000 0.948 24 Q CA 0.600 56.247 55.803 -0.259 0.000 0.946 24 Q CB 0.163 28.618 28.738 -0.473 0.000 1.027 24 Q HN 0.224 nan 8.270 nan 0.000 0.513 25 N N -1.020 117.648 118.700 -0.054 0.000 2.291 25 N HA 0.233 4.972 4.740 -0.001 0.000 0.244 25 N C 0.370 175.751 175.510 -0.215 0.000 1.216 25 N CA 0.424 53.453 53.050 -0.035 0.000 0.879 25 N CB 1.456 40.024 38.487 0.136 0.000 1.167 25 N HN 0.227 nan 8.380 nan 0.000 0.515 26 G N -0.150 108.527 108.800 -0.205 0.000 2.176 26 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.253 26 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.253 26 G C -0.163 174.507 174.900 -0.383 0.000 0.979 26 G CA -0.161 44.749 45.100 -0.317 0.000 0.641 26 G HN 0.218 nan 8.290 nan 0.000 0.530 27 F N -0.150 119.779 119.950 -0.035 0.000 2.440 27 F HA 0.719 5.246 4.527 0.000 0.000 0.328 27 F C 0.586 176.375 175.800 -0.018 0.000 1.070 27 F CA -1.083 56.904 58.000 -0.022 0.000 1.011 27 F CB 1.636 40.623 39.000 -0.021 0.000 1.226 27 F HN -0.028 nan 8.300 nan 0.000 0.491 28 Q N 4.585 124.506 119.800 0.201 0.000 2.431 28 Q HA 0.367 4.706 4.340 -0.001 0.000 0.249 28 Q C -2.747 173.314 176.000 0.102 0.000 1.025 28 Q CA -2.685 53.184 55.803 0.110 0.000 0.835 28 Q CB 0.966 29.747 28.738 0.072 0.000 1.207 28 Q HN 0.113 nan 8.270 nan 0.000 0.490 29 P HA 0.166 nan 4.420 nan 0.000 0.277 29 P C -0.940 176.385 177.300 0.041 0.000 1.240 29 P CA -0.324 62.809 63.100 0.055 0.000 0.798 29 P CB 1.291 33.024 31.700 0.055 0.000 0.979 30 V N 2.065 121.996 119.914 0.029 0.000 2.525 30 V HA 0.240 4.359 4.120 -0.001 0.000 0.299 30 V C 0.310 176.410 176.094 0.010 0.000 1.034 30 V CA -0.660 61.652 62.300 0.019 0.000 0.863 30 V CB 1.418 33.251 31.823 0.016 0.000 0.999 30 V HN 0.485 nan 8.190 nan 0.000 0.423 31 E N 2.947 123.150 120.200 0.006 0.000 2.366 31 E HA 0.685 5.034 4.350 -0.001 0.000 0.266 31 E C -0.105 176.482 176.600 -0.022 0.000 1.051 31 E CA -0.366 56.033 56.400 -0.002 0.000 0.884 31 E CB 1.714 31.417 29.700 0.004 0.000 1.006 31 E HN 0.837 nan 8.360 nan 0.000 0.417 32 A N 2.540 125.336 122.820 -0.040 0.000 2.547 32 A HA 0.149 4.468 4.320 -0.001 0.000 0.279 32 A C 0.229 177.768 177.584 -0.074 0.000 1.088 32 A CA -0.717 51.275 52.037 -0.074 0.000 0.796 32 A CB 0.410 19.336 19.000 -0.123 0.000 1.308 32 A HN 0.778 nan 8.150 nan 0.000 0.415 33 E N 1.217 121.385 120.200 -0.055 0.000 2.442 33 E HA 0.121 4.471 4.350 -0.001 0.000 0.195 33 E C -0.105 176.466 176.600 -0.047 0.000 1.030 33 E CA 0.787 57.162 56.400 -0.041 0.000 0.869 33 E CB 0.036 29.722 29.700 -0.024 0.000 0.857 33 E HN 0.712 nan 8.360 nan 0.000 0.505 34 D N -1.806 118.557 120.400 -0.062 0.000 2.596 34 D HA 0.040 4.680 4.640 -0.001 0.000 0.262 34 D C 0.146 176.407 176.300 -0.065 0.000 1.210 34 D CA -0.960 53.016 54.000 -0.039 0.000 0.873 34 D CB 0.133 40.928 40.800 -0.008 0.000 1.408 34 D HN -0.150 nan 8.370 nan 0.000 0.441 35 Y N 0.626 120.843 120.300 -0.139 0.000 2.069 35 Y HA -0.266 4.283 4.550 -0.001 0.000 0.278 35 Y C 1.486 177.309 175.900 -0.128 0.000 1.175 35 Y CA 2.444 60.446 58.100 -0.163 0.000 1.134 35 Y CB -0.230 38.178 38.460 -0.088 0.000 0.965 35 Y HN 0.564 nan 8.280 nan 0.000 0.498 36 D N -1.305 119.155 120.400 0.100 0.000 2.117 36 D HA -0.198 4.442 4.640 -0.001 0.000 0.197 36 D C 2.433 178.704 176.300 -0.049 0.000 0.987 36 D CA 1.579 55.604 54.000 0.042 0.000 0.829 36 D CB -0.307 40.531 40.800 0.063 0.000 0.961 36 D HN 0.282 nan 8.370 nan 0.000 0.460 37 S N -0.756 114.904 115.700 -0.066 0.000 2.370 37 S HA -0.190 4.279 4.470 -0.001 0.000 0.226 37 S C 2.002 176.538 174.600 -0.106 0.000 1.033 37 S CA 1.397 59.554 58.200 -0.072 0.000 1.011 37 S CB -0.319 62.840 63.200 -0.068 0.000 0.852 37 S HN 0.305 nan 8.310 nan 0.000 0.457 38 A N 0.694 123.384 122.820 -0.216 0.000 1.877 38 A HA -0.012 4.308 4.320 -0.001 0.000 0.216 38 A C 2.341 179.900 177.584 -0.043 0.000 1.186 38 A CA 1.759 53.628 52.037 -0.280 0.000 0.620 38 A CB -1.120 17.365 19.000 -0.859 0.000 0.822 38 A HN 0.428 nan 8.150 nan 0.000 0.443 39 V N 1.121 120.989 119.914 -0.076 0.000 2.332 39 V HA -0.276 3.843 4.120 -0.001 0.000 0.248 39 V C 2.236 178.376 176.094 0.077 0.000 1.055 39 V CA 2.159 64.503 62.300 0.074 0.000 1.038 39 V CB -0.872 30.885 31.823 -0.109 0.000 0.651 39 V HN 0.595 nan 8.190 nan 0.000 0.450 40 N N -0.307 118.401 118.700 0.013 0.000 2.459 40 N HA -0.113 4.626 4.740 -0.001 0.000 0.181 40 N C 1.610 177.107 175.510 -0.021 0.000 1.046 40 N CA 0.675 53.726 53.050 0.002 0.000 0.904 40 N CB 0.008 38.488 38.487 -0.013 0.000 0.964 40 N HN 0.568 nan 8.380 nan 0.000 0.444 41 Q N 0.261 120.058 119.800 -0.005 0.000 2.403 41 Q HA 0.117 4.457 4.340 -0.001 0.000 0.203 41 Q C 0.314 176.300 176.000 -0.023 0.000 0.932 41 Q CA 0.154 55.942 55.803 -0.025 0.000 0.945 41 Q CB 0.361 29.096 28.738 -0.004 0.000 1.045 41 Q HN 0.374 nan 8.270 nan 0.000 0.511 42 L N 1.743 122.988 121.223 0.036 0.000 2.399 42 L HA 0.230 4.569 4.340 -0.001 0.000 0.257 42 L C -0.079 176.623 176.870 -0.279 0.000 1.236 42 L CA 0.004 54.908 54.840 0.106 0.000 1.144 42 L CB -0.465 41.775 42.059 0.301 0.000 1.379 42 L HN 0.143 nan 8.230 nan 0.000 0.414 43 N N 0.125 118.332 118.700 -0.821 0.000 3.020 43 N HA 0.137 4.876 4.740 -0.001 0.000 0.248 43 N C -1.297 173.233 175.510 -1.634 0.000 1.480 43 N CA -0.793 51.425 53.050 -1.386 0.000 0.874 43 N CB 1.779 39.926 38.487 -0.567 0.000 1.433 43 N HN 0.315 nan 8.380 nan 0.000 0.530 44 E N 1.475 120.879 120.200 -1.327 0.000 2.316 44 E HA 0.216 4.565 4.350 -0.001 0.000 0.275 44 E C -2.066 174.308 176.600 -0.376 0.000 1.029 44 E CA -1.360 54.560 56.400 -0.799 0.000 0.871 44 E CB 0.582 30.132 29.700 -0.250 0.000 1.022 44 E HN 0.250 nan 8.360 nan 0.000 0.418 45 P HA 0.069 nan 4.420 nan 0.000 0.276 45 P C -1.224 175.976 177.300 -0.167 0.000 1.235 45 P CA -0.241 62.782 63.100 -0.128 0.000 0.772 45 P CB 0.274 31.962 31.700 -0.020 0.000 0.871 46 W N 4.496 125.805 121.300 0.014 0.000 2.170 46 W HA 0.243 4.903 4.660 -0.001 0.000 0.336 46 W C -1.482 175.049 176.519 0.019 0.000 1.283 46 W CA -1.549 55.804 57.345 0.015 0.000 1.224 46 W CB -0.786 28.677 29.460 0.006 0.000 1.132 46 W HN 0.335 nan 8.180 nan 0.000 0.571 47 P HA -0.032 nan 4.420 nan 0.000 0.271 47 P C 0.136 177.524 177.300 0.146 0.000 1.216 47 P CA 0.229 63.422 63.100 0.156 0.000 0.776 47 P CB 1.224 33.008 31.700 0.140 0.000 0.881 48 D N 0.876 121.339 120.400 0.105 0.000 2.183 48 D HA 0.054 4.694 4.640 -0.001 0.000 0.205 48 D C 0.651 176.979 176.300 0.046 0.000 0.962 48 D CA 1.108 55.156 54.000 0.081 0.000 0.849 48 D CB 0.481 41.336 40.800 0.091 0.000 0.978 48 D HN 0.258 nan 8.370 nan 0.000 0.488 49 L N 0.203 121.443 121.223 0.029 0.000 2.466 49 L HA 0.415 4.754 4.340 -0.001 0.000 0.258 49 L C -1.778 175.091 176.870 -0.001 0.000 0.973 49 L CA -0.632 54.202 54.840 -0.009 0.000 0.826 49 L CB 2.681 44.704 42.059 -0.060 0.000 1.372 49 L HN -0.277 nan 8.230 nan 0.000 0.409 50 I N 4.437 125.010 120.570 0.005 0.000 2.406 50 I HA 0.368 4.537 4.170 -0.001 0.000 0.290 50 I C -0.854 175.266 176.117 0.006 0.000 0.999 50 I CA -0.548 60.778 61.300 0.042 0.000 1.124 50 I CB 1.855 39.932 38.000 0.129 0.000 1.289 50 I HN 0.425 nan 8.210 nan 0.000 0.441 51 L N 6.888 128.109 121.223 -0.004 0.000 2.265 51 L HA 0.449 4.789 4.340 -0.001 0.000 0.289 51 L C -0.900 175.985 176.870 0.024 0.000 1.033 51 L CA -0.626 54.199 54.840 -0.025 0.000 0.814 51 L CB 1.561 43.587 42.059 -0.055 0.000 1.203 51 L HN 0.420 nan 8.230 nan 0.000 0.423 52 L N 4.020 125.272 121.223 0.049 0.000 2.319 52 L HA 0.420 4.760 4.340 -0.001 0.000 0.281 52 L C -0.367 176.584 176.870 0.136 0.000 1.005 52 L CA -0.276 54.623 54.840 0.099 0.000 0.828 52 L CB 1.500 43.664 42.059 0.175 0.000 1.227 52 L HN 0.365 nan 8.230 nan 0.000 0.415 53 D N 3.435 123.911 120.400 0.127 0.000 2.383 53 D HA -0.084 4.555 4.640 -0.001 0.000 0.252 53 D C 0.826 177.287 176.300 0.269 0.000 1.166 53 D CA 0.076 54.178 54.000 0.169 0.000 0.879 53 D CB 0.609 41.470 40.800 0.102 0.000 1.164 53 D HN 0.724 nan 8.370 nan 0.000 0.462 54 W N 4.880 126.231 121.300 0.085 0.000 2.342 54 W HA -0.142 4.516 4.660 -0.003 0.000 0.297 54 W C 0.321 176.889 176.519 0.081 0.000 1.213 54 W CA 0.005 57.407 57.345 0.096 0.000 1.251 54 W CB 0.193 29.713 29.460 0.101 0.000 1.136 54 W HN 0.300 nan 8.180 nan 0.000 0.526 55 M N 1.962 121.544 119.600 -0.030 0.000 2.264 55 M HA 0.368 4.847 4.480 -0.001 0.000 0.352 55 M C -1.010 175.240 176.300 -0.084 0.000 1.173 55 M CA -0.144 55.023 55.300 -0.222 0.000 1.075 55 M CB 1.305 33.799 32.600 -0.177 0.000 1.621 55 M HN -0.163 nan 8.290 nan 0.000 0.457 56 L N 5.830 126.992 121.223 -0.102 0.000 2.545 56 L HA 0.619 4.958 4.340 -0.001 0.000 0.258 56 L C -2.485 174.360 176.870 -0.041 0.000 0.942 56 L CA -1.256 53.563 54.840 -0.034 0.000 0.855 56 L CB 2.920 44.996 42.059 0.029 0.000 1.374 56 L HN 0.550 nan 8.230 nan 0.000 0.411 57 P HA 0.301 nan 4.420 nan 0.000 0.278 57 P C 0.581 177.870 177.300 -0.019 0.000 1.258 57 P CA 0.664 63.745 63.100 -0.032 0.000 0.811 57 P CB 1.385 33.071 31.700 -0.024 0.000 1.063 58 G N 0.077 108.845 108.800 -0.054 0.000 2.451 58 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.253 58 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.253 58 G C 0.669 175.426 174.900 -0.237 0.000 1.033 58 G CA 0.895 45.946 45.100 -0.082 0.000 0.633 58 G HN 0.941 nan 8.290 nan 0.000 0.537 59 G N -1.607 107.025 108.800 -0.279 0.000 2.890 59 G HA2 0.699 4.658 3.960 -0.001 0.000 0.199 59 G HA3 0.699 4.658 3.960 -0.001 0.000 0.199 59 G C 0.116 174.874 174.900 -0.237 0.000 1.729 59 G CA 1.199 45.930 45.100 -0.615 0.000 0.767 59 G HN 2.017 nan 8.290 nan 0.000 0.804 60 S N -1.821 113.859 115.700 -0.032 0.000 2.849 60 S HA 0.365 4.835 4.470 -0.001 0.000 0.298 60 S C 1.084 175.793 174.600 0.182 0.000 0.739 60 S CA 0.572 58.761 58.200 -0.019 0.000 0.730 60 S CB 0.128 63.273 63.200 -0.093 0.000 0.937 60 S HN 1.780 nan 8.310 nan 0.000 0.551 61 G N 4.027 112.928 108.800 0.169 0.000 2.679 61 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.222 61 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.222 61 G C 1.320 176.567 174.900 0.578 0.000 1.164 61 G CA 1.476 46.843 45.100 0.446 0.000 0.769 61 G HN 0.905 nan 8.290 nan 0.000 0.610 62 I N 0.384 121.388 120.570 0.722 0.000 2.315 62 I HA -0.182 3.988 4.170 -0.001 0.000 0.248 62 I C 2.950 179.284 176.117 0.362 0.000 1.117 62 I CA 1.722 63.333 61.300 0.519 0.000 1.404 62 I CB -0.174 38.147 38.000 0.535 0.000 1.071 62 I HN 0.399 nan 8.210 nan 0.000 0.419 63 Q N 0.444 120.454 119.800 0.350 0.000 2.135 63 Q HA -0.299 4.041 4.340 -0.001 0.000 0.204 63 Q C 2.221 178.526 176.000 0.507 0.000 0.981 63 Q CA 2.119 58.118 55.803 0.326 0.000 0.856 63 Q CB -0.348 28.502 28.738 0.187 0.000 0.902 63 Q HN 0.551 nan 8.270 nan 0.000 0.425 64 F N 0.207 120.417 119.950 0.432 0.000 2.113 64 F HA -0.125 4.401 4.527 -0.002 0.000 0.297 64 F C 1.855 177.787 175.800 0.219 0.000 1.103 64 F CA 1.133 59.309 58.000 0.293 0.000 1.248 64 F CB 0.043 39.119 39.000 0.127 0.000 0.999 64 F HN 0.067 nan 8.300 nan 0.000 0.475 65 I N 0.261 120.949 120.570 0.197 0.000 2.286 65 I HA -0.300 3.869 4.170 -0.001 0.000 0.248 65 I C 2.450 178.572 176.117 0.007 0.000 1.115 65 I CA 0.976 62.292 61.300 0.026 0.000 1.392 65 I CB -0.458 37.596 38.000 0.091 0.000 1.065 65 I HN 0.048 nan 8.210 nan 0.000 0.418 66 K N 0.358 120.823 120.400 0.108 0.000 2.032 66 K HA -0.283 4.037 4.320 -0.001 0.000 0.209 66 K C 2.140 178.784 176.600 0.072 0.000 1.048 66 K CA 1.917 58.262 56.287 0.097 0.000 0.927 66 K CB -0.474 32.116 32.500 0.151 0.000 0.712 66 K HN 0.394 nan 8.250 nan 0.000 0.441 67 H N 0.539 119.610 119.070 0.001 0.000 2.326 67 H HA 0.018 4.573 4.556 -0.001 0.000 0.301 67 H C 2.148 177.383 175.328 -0.155 0.000 1.081 67 H CA 1.889 57.913 56.048 -0.039 0.000 1.334 67 H CB -0.244 29.524 29.762 0.009 0.000 1.385 67 H HN 0.058 nan 8.280 nan 0.000 0.504 68 L N 0.214 121.243 121.223 -0.322 0.000 2.013 68 L HA -0.224 4.116 4.340 -0.001 0.000 0.212 68 L C 2.299 179.013 176.870 -0.259 0.000 1.073 68 L CA 1.514 56.134 54.840 -0.367 0.000 0.753 68 L CB -0.407 41.433 42.059 -0.366 0.000 0.890 68 L HN 0.272 nan 8.230 nan 0.000 0.432 69 K N -0.057 120.236 120.400 -0.178 0.000 2.442 69 K HA -0.152 4.168 4.320 -0.001 0.000 0.198 69 K C 2.091 178.612 176.600 -0.132 0.000 1.044 69 K CA 0.876 57.085 56.287 -0.131 0.000 0.948 69 K CB -0.289 32.163 32.500 -0.081 0.000 0.762 69 K HN 0.180 nan 8.250 nan 0.000 0.472 70 R N 0.971 121.372 120.500 -0.165 0.000 2.090 70 R HA -0.023 4.317 4.340 -0.001 0.000 0.228 70 R C 0.740 176.951 176.300 -0.147 0.000 1.110 70 R CA 0.920 56.935 56.100 -0.141 0.000 0.973 70 R CB 0.060 30.273 30.300 -0.145 0.000 0.869 70 R HN 0.013 nan 8.270 nan 0.000 0.440 71 E N -1.353 118.728 120.200 -0.198 0.000 2.250 71 E HA 0.094 4.443 4.350 -0.001 0.000 0.269 71 E C 0.348 176.839 176.600 -0.182 0.000 1.018 71 E CA -0.084 56.214 56.400 -0.170 0.000 0.873 71 E CB 1.668 31.265 29.700 -0.172 0.000 1.134 71 E HN 0.033 nan 8.360 nan 0.000 0.403 72 S N 2.364 117.960 115.700 -0.174 0.000 2.496 72 S HA -0.078 4.391 4.470 -0.001 0.000 0.224 72 S C 1.466 175.904 174.600 -0.270 0.000 0.996 72 S CA 0.364 58.454 58.200 -0.184 0.000 0.927 72 S CB -0.036 63.079 63.200 -0.142 0.000 0.774 72 S HN 0.473 nan 8.310 nan 0.000 0.524 73 M N 2.511 121.881 119.600 -0.384 0.000 2.558 73 M HA 0.156 4.636 4.480 -0.001 0.000 0.255 73 M C 1.719 177.611 176.300 -0.680 0.000 1.113 73 M CA 1.314 56.197 55.300 -0.696 0.000 1.097 73 M CB -0.123 31.804 32.600 -1.121 0.000 1.426 73 M HN 0.630 nan 8.290 nan 0.000 0.488 74 T N -4.262 110.055 114.554 -0.396 0.000 2.958 74 T HA 0.170 4.519 4.350 -0.001 0.000 0.256 74 T C 1.701 176.287 174.700 -0.191 0.000 0.983 74 T CA -0.063 61.892 62.100 -0.242 0.000 0.924 74 T CB -0.286 68.490 68.868 -0.154 0.000 1.136 74 T HN 0.371 nan 8.240 nan 0.000 0.506 75 R N 1.600 121.984 120.500 -0.194 0.000 2.159 75 R HA -0.071 4.269 4.340 -0.001 0.000 0.237 75 R C 0.850 177.075 176.300 -0.124 0.000 1.131 75 R CA 1.872 57.881 56.100 -0.151 0.000 0.982 75 R CB -0.312 29.907 30.300 -0.136 0.000 0.868 75 R HN 0.240 nan 8.270 nan 0.000 0.453 76 D N 0.118 120.439 120.400 -0.130 0.000 2.349 76 D HA 0.114 4.753 4.640 -0.001 0.000 0.214 76 D C 0.131 176.380 176.300 -0.085 0.000 1.063 76 D CA 0.085 54.024 54.000 -0.102 0.000 0.847 76 D CB 0.280 41.019 40.800 -0.102 0.000 0.933 76 D HN 0.265 nan 8.370 nan 0.000 0.513 77 I N 4.047 124.564 120.570 -0.088 0.000 2.517 77 I HA 0.038 4.208 4.170 -0.001 0.000 0.285 77 I C -1.929 174.158 176.117 -0.050 0.000 1.106 77 I CA -1.371 59.898 61.300 -0.051 0.000 1.402 77 I CB 0.563 38.549 38.000 -0.024 0.000 1.399 77 I HN -0.290 nan 8.210 nan 0.000 0.535 78 P HA 0.107 nan 4.420 nan 0.000 0.268 78 P C -0.767 176.500 177.300 -0.055 0.000 1.205 78 P CA -0.038 63.029 63.100 -0.056 0.000 0.771 78 P CB 1.056 32.724 31.700 -0.054 0.000 0.858 79 V N 3.403 123.270 119.914 -0.077 0.000 2.540 79 V HA 0.340 4.459 4.120 -0.001 0.000 0.302 79 V C 0.082 176.093 176.094 -0.139 0.000 1.035 79 V CA -0.724 61.532 62.300 -0.073 0.000 0.873 79 V CB 2.347 34.138 31.823 -0.055 0.000 0.992 79 V HN 0.251 nan 8.190 nan 0.000 0.428 80 V N 5.251 125.087 119.914 -0.130 0.000 2.444 80 V HA 0.453 4.572 4.120 -0.001 0.000 0.294 80 V C 0.023 176.031 176.094 -0.143 0.000 1.022 80 V CA -0.510 61.678 62.300 -0.187 0.000 0.850 80 V CB 1.800 33.525 31.823 -0.163 0.000 0.992 80 V HN 0.761 nan 8.190 nan 0.000 0.426 81 M N 5.611 125.089 119.600 -0.203 0.000 2.235 81 M HA 0.501 4.980 4.480 -0.001 0.000 0.351 81 M C -0.639 175.695 176.300 0.056 0.000 1.178 81 M CA -0.093 55.184 55.300 -0.038 0.000 1.143 81 M CB 1.229 33.821 32.600 -0.013 0.000 1.530 81 M HN 0.429 nan 8.290 nan 0.000 0.461 82 L N 2.846 124.141 121.223 0.119 0.000 2.307 82 L HA 0.671 5.010 4.340 -0.001 0.000 0.284 82 L C 0.291 177.295 176.870 0.222 0.000 1.023 82 L CA -0.658 54.277 54.840 0.158 0.000 0.810 82 L CB 1.424 43.587 42.059 0.174 0.000 1.231 82 L HN 0.740 nan 8.230 nan 0.000 0.423 83 T N -0.603 114.082 114.554 0.219 0.000 2.864 83 T HA 0.793 5.143 4.350 -0.001 0.000 0.299 83 T C -0.255 174.556 174.700 0.184 0.000 1.166 83 T CA -0.713 61.523 62.100 0.226 0.000 1.007 83 T CB 1.885 70.866 68.868 0.188 0.000 1.219 83 T HN 0.666 nan 8.240 nan 0.000 0.506 84 A N 1.040 123.960 122.820 0.167 0.000 2.313 84 A HA 0.690 5.010 4.320 -0.001 0.000 0.261 84 A C 0.367 178.010 177.584 0.099 0.000 1.090 84 A CA -0.726 51.382 52.037 0.119 0.000 0.807 84 A CB 0.269 19.330 19.000 0.102 0.000 1.055 84 A HN 0.941 nan 8.150 nan 0.000 0.492 85 R N -0.179 120.365 120.500 0.074 0.000 2.294 85 R HA 0.523 4.862 4.340 -0.001 0.000 0.319 85 R C 0.739 177.065 176.300 0.042 0.000 0.984 85 R CA 0.848 56.982 56.100 0.057 0.000 0.861 85 R CB 0.730 31.062 30.300 0.053 0.000 1.104 85 R HN 1.235 nan 8.270 nan 0.000 0.451 86 G N 2.966 111.786 108.800 0.033 0.000 2.340 86 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.106 86 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.106 86 G C 0.353 175.265 174.900 0.021 0.000 2.445 86 G CA 0.037 45.152 45.100 0.026 0.000 1.363 86 G HN 0.534 nan 8.290 nan 0.000 0.412 87 E N 0.344 120.564 120.200 0.033 0.000 2.176 87 E HA 0.151 4.500 4.350 -0.001 0.000 0.194 87 E C 1.930 178.553 176.600 0.039 0.000 0.947 87 E CA 0.694 57.113 56.400 0.031 0.000 0.960 87 E CB 0.071 29.796 29.700 0.042 0.000 1.002 87 E HN 0.414 nan 8.360 nan 0.000 0.479 88 E N 0.932 121.182 120.200 0.083 0.000 2.276 88 E HA -0.315 4.035 4.350 -0.001 0.000 0.226 88 E C 1.971 178.600 176.600 0.049 0.000 1.090 88 E CA 2.472 58.957 56.400 0.141 0.000 0.930 88 E CB -0.164 29.658 29.700 0.204 0.000 0.791 88 E HN 0.383 nan 8.360 nan 0.000 0.467 89 E N 0.089 120.296 120.200 0.011 0.000 2.047 89 E HA -0.230 4.119 4.350 -0.001 0.000 0.191 89 E C 1.582 178.083 176.600 -0.165 0.000 0.987 89 E CA 1.493 57.847 56.400 -0.077 0.000 0.799 89 E CB -0.274 29.403 29.700 -0.038 0.000 0.752 89 E HN 0.241 nan 8.360 nan 0.000 0.449 90 D N 0.950 121.288 120.400 -0.102 0.000 2.149 90 D HA -0.134 4.506 4.640 -0.001 0.000 0.198 90 D C 2.102 178.327 176.300 -0.125 0.000 0.990 90 D CA 0.821 54.753 54.000 -0.113 0.000 0.839 90 D CB -0.231 40.534 40.800 -0.059 0.000 0.948 90 D HN 0.213 nan 8.370 nan 0.000 0.460 91 R N 0.315 120.763 120.500 -0.086 0.000 2.075 91 R HA -0.115 4.224 4.340 -0.001 0.000 0.230 91 R C 2.404 178.591 176.300 -0.188 0.000 1.140 91 R CA 1.281 57.339 56.100 -0.069 0.000 0.928 91 R CB -0.283 30.043 30.300 0.044 0.000 0.834 91 R HN 0.038 nan 8.270 nan 0.000 0.429 92 V N 0.685 120.401 119.914 -0.329 0.000 2.407 92 V HA -0.174 3.945 4.120 -0.001 0.000 0.248 92 V C 1.944 177.783 176.094 -0.425 0.000 1.055 92 V CA 1.468 63.462 62.300 -0.510 0.000 1.049 92 V CB -0.605 30.855 31.823 -0.605 0.000 0.662 92 V HN 0.288 nan 8.190 nan 0.000 0.455 93 R N 0.432 120.626 120.500 -0.509 0.000 2.788 93 R HA 0.177 4.516 4.340 -0.001 0.000 0.264 93 R C 1.300 177.429 176.300 -0.285 0.000 1.267 93 R CA 0.564 56.316 56.100 -0.581 0.000 1.213 93 R CB -0.093 29.831 30.300 -0.627 0.000 1.256 93 R HN 0.604 nan 8.270 nan 0.000 0.556 94 G N -0.879 107.797 108.800 -0.206 0.000 2.626 94 G HA2 0.135 4.094 3.960 -0.001 0.000 0.193 94 G HA3 0.135 4.094 3.960 -0.001 0.000 0.193 94 G C 0.488 175.338 174.900 -0.084 0.000 1.195 94 G CA -0.241 44.787 45.100 -0.119 0.000 0.864 94 G HN 0.068 nan 8.290 nan 0.000 0.790 95 L N -0.281 120.882 121.223 -0.100 0.000 2.994 95 L HA 0.687 5.027 4.340 -0.001 0.000 0.198 95 L C -0.151 176.696 176.870 -0.040 0.000 1.530 95 L CA -0.676 54.128 54.840 -0.060 0.000 1.565 95 L CB 0.659 42.677 42.059 -0.070 0.000 2.470 95 L HN -0.099 nan 8.230 nan 0.000 0.564 96 E N -1.033 119.155 120.200 -0.020 0.000 2.580 96 E HA 0.126 4.476 4.350 -0.001 0.000 0.248 96 E C -0.101 176.504 176.600 0.008 0.000 1.018 96 E CA -0.022 56.379 56.400 0.003 0.000 0.775 96 E CB 1.138 30.841 29.700 0.005 0.000 1.378 96 E HN 0.582 nan 8.360 nan 0.000 0.401 97 T N -1.082 113.480 114.554 0.013 0.000 3.037 97 T HA 0.231 4.580 4.350 -0.001 0.000 0.252 97 T C 1.537 176.235 174.700 -0.004 0.000 1.073 97 T CA 0.441 62.545 62.100 0.007 0.000 1.091 97 T CB 0.258 69.118 68.868 -0.013 0.000 0.935 97 T HN 0.549 nan 8.240 nan 0.000 0.488 98 G N 1.558 110.355 108.800 -0.004 0.000 2.137 98 G HA2 0.014 3.973 3.960 -0.001 0.000 0.237 98 G HA3 0.014 3.973 3.960 -0.001 0.000 0.237 98 G C 0.229 175.083 174.900 -0.077 0.000 1.002 98 G CA -0.062 45.022 45.100 -0.028 0.000 0.702 98 G HN 1.182 nan 8.290 nan 0.000 0.515 99 A N -0.209 122.530 122.820 -0.136 0.000 2.477 99 A HA 0.551 4.870 4.320 -0.001 0.000 0.246 99 A C 1.154 178.562 177.584 -0.293 0.000 1.078 99 A CA 0.917 52.775 52.037 -0.299 0.000 0.770 99 A CB 0.277 18.889 19.000 -0.645 0.000 1.011 99 A HN 0.266 nan 8.150 nan 0.000 0.494 100 D N 0.201 120.460 120.400 -0.235 0.000 2.178 100 D HA 0.042 4.681 4.640 -0.001 0.000 0.202 100 D C 0.281 176.470 176.300 -0.185 0.000 0.974 100 D CA 1.936 55.838 54.000 -0.163 0.000 0.841 100 D CB 0.218 40.946 40.800 -0.121 0.000 0.953 100 D HN 0.635 nan 8.370 nan 0.000 0.478 101 D N -2.723 117.481 120.400 -0.327 0.000 2.665 101 D HA 0.258 4.898 4.640 -0.001 0.000 0.287 101 D C -1.700 174.298 176.300 -0.503 0.000 1.266 101 D CA -0.713 53.135 54.000 -0.253 0.000 0.830 101 D CB 0.887 41.618 40.800 -0.115 0.000 1.356 101 D HN -0.147 nan 8.370 nan 0.000 0.437 102 Y N -0.192 120.078 120.300 -0.051 0.000 2.492 102 Y HA 0.666 5.220 4.550 0.006 0.000 0.346 102 Y C -0.446 175.427 175.900 -0.044 0.000 0.997 102 Y CA -0.844 57.228 58.100 -0.046 0.000 1.025 102 Y CB 2.081 40.513 38.460 -0.047 0.000 1.263 102 Y HN 0.163 nan 8.280 nan 0.000 0.454 103 I N 2.165 122.798 120.570 0.105 0.000 2.499 103 I HA 0.390 4.559 4.170 -0.001 0.000 0.288 103 I C -0.609 175.588 176.117 0.134 0.000 1.048 103 I CA -0.412 60.912 61.300 0.039 0.000 1.062 103 I CB 2.151 40.056 38.000 -0.159 0.000 1.238 103 I HN 0.730 nan 8.210 nan 0.000 0.426 104 T N 3.013 117.670 114.554 0.172 0.000 2.867 104 T HA 0.537 4.886 4.350 -0.001 0.000 0.282 104 T C -0.351 174.528 174.700 0.298 0.000 1.000 104 T CA -0.902 61.319 62.100 0.202 0.000 1.042 104 T CB 1.176 70.122 68.868 0.129 0.000 0.973 104 T HN 0.386 nan 8.240 nan 0.000 0.465 105 K N 3.431 123.982 120.400 0.250 0.000 2.174 105 K HA 0.442 4.762 4.320 -0.001 0.000 0.275 105 K C -2.312 174.318 176.600 0.050 0.000 1.015 105 K CA -1.912 54.461 56.287 0.143 0.000 0.933 105 K CB 0.771 33.329 32.500 0.096 0.000 1.025 105 K HN 0.536 nan 8.250 nan 0.000 0.463 106 P HA 0.151 nan 4.420 nan 0.000 0.284 106 P C -1.111 176.142 177.300 -0.079 0.000 1.253 106 P CA -0.366 62.635 63.100 -0.166 0.000 0.800 106 P CB 0.442 32.057 31.700 -0.142 0.000 0.961 107 F N -0.581 119.390 119.950 0.035 0.000 2.594 107 F HA 0.729 5.254 4.527 -0.003 0.000 0.335 107 F C 0.279 176.100 175.800 0.035 0.000 1.058 107 F CA -1.331 56.689 58.000 0.034 0.000 0.981 107 F CB 0.815 39.835 39.000 0.035 0.000 1.289 107 F HN 0.312 nan 8.300 nan 0.000 0.490 108 S N -0.239 115.667 115.700 0.343 0.000 2.578 108 S HA 0.479 4.949 4.470 -0.001 0.000 0.283 108 S C -2.212 172.570 174.600 0.302 0.000 1.195 108 S CA -1.276 57.062 58.200 0.231 0.000 1.050 108 S CB 1.613 64.895 63.200 0.137 0.000 1.012 108 S HN 0.499 nan 8.310 nan 0.000 0.511 109 P HA -0.117 nan 4.420 nan 0.000 0.216 109 P C 1.349 178.725 177.300 0.127 0.000 1.153 109 P CA 1.252 64.473 63.100 0.202 0.000 0.858 109 P CB 0.064 31.860 31.700 0.160 0.000 0.789 110 K N 0.084 120.547 120.400 0.104 0.000 2.057 110 K HA -0.210 4.109 4.320 -0.001 0.000 0.207 110 K C 2.224 178.858 176.600 0.055 0.000 1.049 110 K CA 1.425 57.755 56.287 0.071 0.000 0.931 110 K CB -0.291 32.247 32.500 0.063 0.000 0.714 110 K HN 0.022 nan 8.250 nan 0.000 0.440 111 E N 0.465 120.704 120.200 0.066 0.000 2.047 111 E HA -0.192 4.157 4.350 -0.001 0.000 0.191 111 E C 2.114 178.698 176.600 -0.027 0.000 0.987 111 E CA 1.031 57.452 56.400 0.035 0.000 0.799 111 E CB -0.079 29.661 29.700 0.067 0.000 0.752 111 E HN 0.279 nan 8.360 nan 0.000 0.449 112 L N 0.823 122.005 121.223 -0.069 0.000 1.989 112 L HA -0.189 4.150 4.340 -0.001 0.000 0.211 112 L C 2.356 179.142 176.870 -0.140 0.000 1.071 112 L CA 1.537 56.243 54.840 -0.224 0.000 0.749 112 L CB -0.596 41.253 42.059 -0.350 0.000 0.890 112 L HN -0.010 nan 8.230 nan 0.000 0.431 113 V N 0.103 119.988 119.914 -0.049 0.000 2.407 113 V HA -0.280 3.840 4.120 -0.001 0.000 0.248 113 V C 2.810 178.912 176.094 0.013 0.000 1.055 113 V CA 1.563 63.865 62.300 0.003 0.000 1.049 113 V CB -1.385 30.491 31.823 0.089 0.000 0.662 113 V HN 0.642 nan 8.190 nan 0.000 0.455 114 A N 0.103 122.927 122.820 0.008 0.000 1.883 114 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 114 A C 2.384 179.962 177.584 -0.010 0.000 1.186 114 A CA 1.635 53.678 52.037 0.011 0.000 0.624 114 A CB -0.437 18.570 19.000 0.012 0.000 0.822 114 A HN 0.422 nan 8.150 nan 0.000 0.444 115 R N -0.349 120.126 120.500 -0.042 0.000 2.062 115 R HA -0.032 4.308 4.340 -0.001 0.000 0.231 115 R C 2.109 178.366 176.300 -0.072 0.000 1.136 115 R CA 1.459 57.524 56.100 -0.058 0.000 0.948 115 R CB -1.054 29.194 30.300 -0.087 0.000 0.845 115 R HN 0.638 nan 8.270 nan 0.000 0.430 116 I N 1.239 121.742 120.570 -0.111 0.000 2.118 116 I HA -0.331 3.839 4.170 -0.001 0.000 0.241 116 I C 2.403 178.489 176.117 -0.052 0.000 1.070 116 I CA 1.618 62.832 61.300 -0.143 0.000 1.327 116 I CB -0.291 37.531 38.000 -0.297 0.000 1.034 116 I HN 0.168 nan 8.210 nan 0.000 0.405 117 K N 0.651 121.065 120.400 0.023 0.000 2.063 117 K HA -0.181 4.139 4.320 -0.001 0.000 0.208 117 K C 2.253 178.876 176.600 0.039 0.000 1.048 117 K CA 1.517 57.857 56.287 0.088 0.000 0.928 117 K CB -0.299 32.265 32.500 0.108 0.000 0.713 117 K HN 0.350 nan 8.250 nan 0.000 0.442 118 A N 0.878 123.706 122.820 0.012 0.000 1.865 118 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 118 A C 2.369 179.951 177.584 -0.004 0.000 1.191 118 A CA 1.816 53.855 52.037 0.003 0.000 0.623 118 A CB -0.865 18.132 19.000 -0.006 0.000 0.826 118 A HN 0.092 nan 8.150 nan 0.000 0.444 119 V N -0.208 119.694 119.914 -0.019 0.000 2.343 119 V HA -0.283 3.836 4.120 -0.001 0.000 0.247 119 V C 2.686 178.774 176.094 -0.010 0.000 1.051 119 V CA 2.038 64.322 62.300 -0.027 0.000 1.036 119 V CB -0.656 31.135 31.823 -0.053 0.000 0.654 119 V HN 0.499 nan 8.190 nan 0.000 0.451 120 M N -0.659 118.946 119.600 0.008 0.000 2.149 120 M HA -0.169 4.311 4.480 -0.001 0.000 0.261 120 M C 2.232 178.551 176.300 0.031 0.000 1.064 120 M CA 1.643 56.964 55.300 0.036 0.000 1.102 120 M CB -1.381 31.278 32.600 0.098 0.000 1.369 120 M HN 0.231 nan 8.290 nan 0.000 0.408 121 R N -0.273 120.243 120.500 0.027 0.000 2.083 121 R HA -0.151 4.189 4.340 -0.001 0.000 0.237 121 R C 2.404 178.708 176.300 0.007 0.000 1.137 121 R CA 1.811 57.922 56.100 0.018 0.000 0.951 121 R CB -0.216 30.093 30.300 0.015 0.000 0.851 121 R HN 0.266 nan 8.270 nan 0.000 0.434 122 R N -0.236 120.264 120.500 0.001 0.000 2.081 122 R HA -0.070 4.270 4.340 -0.001 0.000 0.235 122 R C 0.590 176.885 176.300 -0.009 0.000 1.131 122 R CA 1.115 57.211 56.100 -0.006 0.000 0.960 122 R CB -0.233 30.060 30.300 -0.012 0.000 0.856 122 R HN 0.114 nan 8.270 nan 0.000 0.436 123 I N 0.000 120.565 120.570 -0.008 0.000 2.984 123 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 123 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 123 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 123 I HN 0.000 nan 8.210 nan 0.000 0.494