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 2vyr_1_E DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVQPGGSLRL ScAASGFTFE EYAMLWVRQA PGKGLEWVSG DATA SEQUENCE INARGYTTYY ADSVKGRFTI SRDNSKNTLY LQMNSLRTED TAVYYcAKPW DATA SEQUENCE YPFMASKGSE FDYWGQGTLV TVSS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.531 176.600 -0.115 0.000 1.382 1 E CA 0.000 56.344 56.400 -0.093 0.000 0.976 1 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 2 V N 2.676 122.438 119.914 -0.254 0.000 2.599 2 V HA 0.000 4.110 4.120 -0.016 0.000 0.300 2 V C 0.038 176.012 176.094 -0.200 0.000 1.034 2 V CA 1.024 63.164 62.300 -0.266 0.000 1.115 2 V CB 0.785 32.158 31.823 -0.750 0.000 0.934 2 V HN 0.155 nan 8.190 nan 0.000 0.485 3 Q N 5.451 125.238 119.800 -0.021 0.000 2.285 3 Q HA 0.664 4.994 4.340 -0.016 0.000 0.269 3 Q C -1.485 174.547 176.000 0.053 0.000 1.030 3 Q CA -0.581 55.217 55.803 -0.008 0.000 0.788 3 Q CB 2.661 31.393 28.738 -0.010 0.000 1.266 3 Q HN 0.604 nan 8.270 nan 0.000 0.438 4 L N 3.605 124.858 121.223 0.050 0.000 2.376 4 L HA 0.565 4.895 4.340 -0.016 0.000 0.275 4 L C -1.074 175.836 176.870 0.066 0.000 0.987 4 L CA -0.559 54.322 54.840 0.068 0.000 0.828 4 L CB 1.401 43.513 42.059 0.088 0.000 1.249 4 L HN 0.431 nan 8.230 nan 0.000 0.409 5 L N 3.285 124.533 121.223 0.041 0.000 2.345 5 L HA 0.447 4.778 4.340 -0.016 0.000 0.274 5 L C -0.362 176.551 176.870 0.072 0.000 0.999 5 L CA -0.584 54.288 54.840 0.053 0.000 0.849 5 L CB 1.553 43.628 42.059 0.026 0.000 1.220 5 L HN 0.523 nan 8.230 nan 0.000 0.422 6 E N 1.838 122.109 120.200 0.119 0.000 2.349 6 E HA 0.665 5.005 4.350 -0.016 0.000 0.265 6 E C -0.203 176.476 176.600 0.132 0.000 1.064 6 E CA -0.266 56.244 56.400 0.184 0.000 0.886 6 E CB 1.550 31.414 29.700 0.272 0.000 1.036 6 E HN 0.584 nan 8.360 nan 0.000 0.413 7 S N -0.576 115.207 115.700 0.138 0.000 2.636 7 S HA 0.679 5.139 4.470 -0.016 0.000 0.268 7 S C 0.520 175.144 174.600 0.041 0.000 1.159 7 S CA -0.425 57.819 58.200 0.072 0.000 0.815 7 S CB 1.322 64.556 63.200 0.057 0.000 1.130 7 S HN 1.023 nan 8.310 nan 0.000 0.471 8 G N -0.438 108.365 108.800 0.004 0.000 2.195 8 G HA2 0.046 3.996 3.960 -0.016 0.000 0.224 8 G HA3 0.046 3.996 3.960 -0.016 0.000 0.224 8 G C 0.818 175.670 174.900 -0.080 0.000 0.990 8 G CA 0.232 45.310 45.100 -0.036 0.000 0.639 8 G HN 1.654 nan 8.290 nan 0.000 0.514 9 G N -0.340 108.418 108.800 -0.070 0.000 2.716 9 G HA2 0.694 4.645 3.960 -0.016 0.000 0.251 9 G HA3 0.694 4.645 3.960 -0.016 0.000 0.251 9 G C 0.731 175.593 174.900 -0.064 0.000 1.224 9 G CA 1.195 46.242 45.100 -0.088 0.000 0.891 9 G HN 1.809 nan 8.290 nan 0.000 0.561 10 G N -1.659 107.106 108.800 -0.059 0.000 2.351 10 G HA2 0.347 4.298 3.960 -0.016 0.000 0.279 10 G HA3 0.347 4.298 3.960 -0.016 0.000 0.279 10 G C -1.612 173.266 174.900 -0.038 0.000 1.297 10 G CA -0.691 44.384 45.100 -0.041 0.000 0.886 10 G HN 0.890 nan 8.290 nan 0.000 0.493 11 L N 0.304 121.508 121.223 -0.031 0.000 2.317 11 L HA 0.875 5.205 4.340 -0.016 0.000 0.281 11 L C -0.514 176.338 176.870 -0.030 0.000 1.024 11 L CA -1.038 53.787 54.840 -0.024 0.000 0.810 11 L CB 1.611 43.661 42.059 -0.015 0.000 1.240 11 L HN 0.699 nan 8.230 nan 0.000 0.427 12 V N 3.909 123.806 119.914 -0.028 0.000 3.147 12 V HA 0.380 4.490 4.120 -0.016 0.000 0.306 12 V C -1.075 175.009 176.094 -0.018 0.000 1.209 12 V CA -0.518 61.764 62.300 -0.030 0.000 1.023 12 V CB 2.723 34.518 31.823 -0.047 0.000 1.059 12 V HN 0.827 nan 8.190 nan 0.000 0.435 13 Q N 3.817 123.607 119.800 -0.016 0.000 2.260 13 Q HA 0.418 4.749 4.340 -0.016 0.000 0.242 13 Q C -2.478 173.519 176.000 -0.006 0.000 0.932 13 Q CA -1.730 54.068 55.803 -0.009 0.000 0.891 13 Q CB 0.920 29.653 28.738 -0.009 0.000 1.222 13 Q HN 0.501 nan 8.270 nan 0.000 0.453 14 P HA -0.145 nan 4.420 nan 0.000 0.263 14 P C 0.542 177.842 177.300 0.001 0.000 1.168 14 P CA 1.485 64.588 63.100 0.005 0.000 0.759 14 P CB 0.232 31.936 31.700 0.006 0.000 0.782 15 G N 1.399 110.202 108.800 0.004 0.000 2.199 15 G HA2 -0.171 3.779 3.960 -0.016 0.000 0.254 15 G HA3 -0.171 3.779 3.960 -0.016 0.000 0.254 15 G C 0.651 175.546 174.900 -0.008 0.000 0.982 15 G CA -0.066 45.034 45.100 -0.000 0.000 0.632 15 G HN 0.897 nan 8.290 nan 0.000 0.529 16 G N -0.293 108.498 108.800 -0.014 0.000 2.563 16 G HA2 0.719 4.669 3.960 -0.016 0.000 0.283 16 G HA3 0.719 4.669 3.960 -0.016 0.000 0.283 16 G C 0.263 175.135 174.900 -0.046 0.000 1.309 16 G CA 0.911 45.993 45.100 -0.030 0.000 1.022 16 G HN 1.764 nan 8.290 nan 0.000 0.501 17 S N -1.515 114.143 115.700 -0.069 0.000 2.569 17 S HA 0.782 5.242 4.470 -0.016 0.000 0.280 17 S C -1.090 173.428 174.600 -0.136 0.000 1.111 17 S CA -0.809 57.327 58.200 -0.107 0.000 0.887 17 S CB 1.831 64.975 63.200 -0.094 0.000 1.095 17 S HN 0.567 nan 8.310 nan 0.000 0.476 18 L N 1.219 122.321 121.223 -0.202 0.000 2.434 18 L HA 0.630 4.961 4.340 -0.016 0.000 0.260 18 L C -0.481 176.230 176.870 -0.264 0.000 0.983 18 L CA -0.764 53.946 54.840 -0.217 0.000 0.820 18 L CB 2.555 44.462 42.059 -0.253 0.000 1.361 18 L HN 0.822 nan 8.230 nan 0.000 0.410 19 R N 2.584 122.963 120.500 -0.202 0.000 2.343 19 R HA 0.679 5.009 4.340 -0.016 0.000 0.320 19 R C -1.472 174.728 176.300 -0.167 0.000 0.956 19 R CA -0.507 55.481 56.100 -0.186 0.000 0.836 19 R CB 0.941 31.176 30.300 -0.109 0.000 1.151 19 R HN 0.556 nan 8.270 nan 0.000 0.450 20 L N 3.281 124.348 121.223 -0.261 0.000 2.343 20 L HA 0.507 4.837 4.340 -0.016 0.000 0.275 20 L C 0.069 176.974 176.870 0.060 0.000 1.056 20 L CA -0.694 54.014 54.840 -0.220 0.000 0.804 20 L CB 1.783 43.480 42.059 -0.603 0.000 1.203 20 L HN 0.752 nan 8.230 nan 0.000 0.440 21 S N 0.500 116.324 115.700 0.207 0.000 2.634 21 S HA 0.658 5.118 4.470 -0.016 0.000 0.296 21 S C -0.942 173.844 174.600 0.309 0.000 1.104 21 S CA -0.848 57.515 58.200 0.273 0.000 0.920 21 S CB 2.087 65.405 63.200 0.198 0.000 1.111 21 S HN 0.731 nan 8.310 nan 0.000 0.493 22 c N 1.883 120.552 118.600 0.114 0.000 2.522 22 c HA 0.796 5.356 4.570 -0.016 0.000 0.344 22 c C 0.020 174.033 174.090 -0.128 0.000 1.104 22 c CA -0.112 56.224 56.329 0.012 0.000 1.317 22 c CB -0.349 42.067 42.510 -0.158 0.000 1.896 22 c HN 1.217 nan 8.230 nan 0.000 0.443 23 A N 4.769 127.527 122.820 -0.103 0.000 2.302 23 A HA 0.753 5.064 4.320 -0.016 0.000 0.295 23 A C 0.344 177.826 177.584 -0.170 0.000 1.235 23 A CA 0.251 52.184 52.037 -0.174 0.000 0.876 23 A CB 0.340 19.273 19.000 -0.111 0.000 1.133 23 A HN 1.822 nan 8.150 nan 0.000 0.533 24 A N 2.757 125.388 122.820 -0.315 0.000 2.324 24 A HA 0.853 5.163 4.320 -0.016 0.000 0.330 24 A C 0.259 177.669 177.584 -0.291 0.000 1.165 24 A CA 0.166 52.075 52.037 -0.213 0.000 0.813 24 A CB 0.746 19.643 19.000 -0.171 0.000 1.197 24 A HN 2.145 nan 8.150 nan 0.000 0.484 25 S N 0.184 115.804 115.700 -0.132 0.000 2.588 25 S HA 0.692 5.152 4.470 -0.016 0.000 0.269 25 S C 0.300 174.899 174.600 -0.001 0.000 1.157 25 S CA 0.281 58.386 58.200 -0.159 0.000 0.824 25 S CB 0.959 64.093 63.200 -0.111 0.000 1.126 25 S HN 2.643 nan 8.310 nan 0.000 0.464 26 G N 0.267 109.051 108.800 -0.026 0.000 2.157 26 G HA2 -0.042 3.909 3.960 -0.016 0.000 0.248 26 G HA3 -0.042 3.909 3.960 -0.016 0.000 0.248 26 G C -0.184 174.828 174.900 0.187 0.000 0.979 26 G CA 0.525 45.661 45.100 0.060 0.000 0.650 26 G HN 2.046 nan 8.290 nan 0.000 0.529 27 F N -2.657 117.255 119.950 -0.063 0.000 2.741 27 F HA 0.703 5.220 4.527 -0.017 0.000 0.313 27 F C -0.080 175.737 175.800 0.030 0.000 1.153 27 F CA -0.887 57.082 58.000 -0.052 0.000 0.931 27 F CB 0.572 39.469 39.000 -0.171 0.000 1.335 27 F HN -0.035 nan 8.300 nan 0.000 0.460 28 T N 3.206 117.834 114.554 0.123 0.000 3.182 28 T HA 0.072 4.412 4.350 -0.016 0.000 0.274 28 T C 0.680 175.437 174.700 0.094 0.000 0.997 28 T CA 0.080 62.225 62.100 0.075 0.000 1.082 28 T CB -0.578 68.379 68.868 0.148 0.000 1.005 28 T HN 0.574 nan 8.240 nan 0.000 0.688 29 F N 3.630 123.354 119.950 -0.376 0.000 2.091 29 F HA -0.205 4.312 4.527 -0.016 0.000 0.299 29 F C 2.387 178.187 175.800 0.000 0.000 1.103 29 F CA 1.745 59.543 58.000 -0.336 0.000 1.228 29 F CB 0.126 38.880 39.000 -0.411 0.000 0.984 29 F HN 0.540 nan 8.300 nan 0.000 0.477 30 E N 0.261 120.482 120.200 0.035 0.000 2.516 30 E HA -0.183 4.157 4.350 -0.016 0.000 0.199 30 E C 1.396 177.957 176.600 -0.064 0.000 1.069 30 E CA 1.042 57.422 56.400 -0.032 0.000 0.876 30 E CB -0.808 28.924 29.700 0.053 0.000 0.843 30 E HN 0.621 nan 8.360 nan 0.000 0.530 31 E N -0.548 119.636 120.200 -0.027 0.000 2.442 31 E HA 0.056 4.396 4.350 -0.016 0.000 0.195 31 E C -0.568 175.789 176.600 -0.404 0.000 1.030 31 E CA 0.073 56.368 56.400 -0.175 0.000 0.869 31 E CB 0.242 29.844 29.700 -0.163 0.000 0.857 31 E HN 0.207 nan 8.360 nan 0.000 0.505 32 Y N 0.073 120.229 120.300 -0.239 0.000 2.364 32 Y HA 0.448 4.988 4.550 -0.016 0.000 0.340 32 Y C 0.229 175.952 175.900 -0.294 0.000 0.975 32 Y CA -1.132 56.808 58.100 -0.267 0.000 1.089 32 Y CB 1.412 39.806 38.460 -0.109 0.000 1.192 32 Y HN -0.137 nan 8.280 nan 0.000 0.454 33 A N 4.538 127.271 122.820 -0.145 0.000 2.507 33 A HA 0.477 4.787 4.320 -0.016 0.000 0.235 33 A C -0.265 177.293 177.584 -0.044 0.000 1.070 33 A CA 0.160 52.144 52.037 -0.089 0.000 0.768 33 A CB 0.123 19.078 19.000 -0.075 0.000 1.011 33 A HN 0.673 nan 8.150 nan 0.000 0.502 34 M N 0.646 120.225 119.600 -0.034 0.000 2.531 34 M HA 0.537 5.008 4.480 -0.016 0.000 0.286 34 M C -1.080 175.240 176.300 0.032 0.000 1.232 34 M CA -0.151 55.134 55.300 -0.025 0.000 0.877 34 M CB 1.575 34.134 32.600 -0.068 0.000 1.726 34 M HN 0.586 nan 8.290 nan 0.000 0.463 35 L N -0.189 121.047 121.223 0.021 0.000 2.333 35 L HA 0.650 4.981 4.340 -0.016 0.000 0.263 35 L C -1.547 175.313 176.870 -0.017 0.000 1.014 35 L CA -0.701 54.224 54.840 0.142 0.000 0.820 35 L CB 2.175 44.421 42.059 0.310 0.000 1.352 35 L HN 0.640 nan 8.230 nan 0.000 0.421 36 W N 1.597 123.006 121.300 0.182 0.000 2.573 36 W HA 0.681 5.335 4.660 -0.011 0.000 0.326 36 W C -0.424 176.181 176.519 0.143 0.000 1.049 36 W CA -0.622 56.838 57.345 0.191 0.000 1.220 36 W CB 2.054 31.621 29.460 0.178 0.000 1.373 36 W HN 0.269 nan 8.180 nan 0.000 0.507 37 V N 1.230 121.427 119.914 0.471 0.000 3.102 37 V HA 0.834 4.944 4.120 -0.016 0.000 0.312 37 V C -0.673 175.575 176.094 0.257 0.000 1.135 37 V CA -1.525 60.962 62.300 0.310 0.000 1.022 37 V CB 2.016 34.020 31.823 0.301 0.000 1.056 37 V HN 0.708 nan 8.190 nan 0.000 0.436 38 R N 1.587 122.123 120.500 0.060 0.000 2.774 38 R HA 0.697 5.027 4.340 -0.016 0.000 0.272 38 R C -1.424 174.837 176.300 -0.065 0.000 1.000 38 R CA -0.797 55.209 56.100 -0.156 0.000 0.906 38 R CB 2.309 32.161 30.300 -0.746 0.000 1.227 38 R HN 0.864 nan 8.270 nan 0.000 0.468 39 Q N 1.892 121.664 119.800 -0.047 0.000 2.320 39 Q HA 0.519 4.849 4.340 -0.016 0.000 0.268 39 Q C -1.451 174.516 176.000 -0.054 0.000 1.023 39 Q CA -0.561 55.233 55.803 -0.015 0.000 0.744 39 Q CB 2.118 30.900 28.738 0.073 0.000 1.246 39 Q HN 0.795 nan 8.270 nan 0.000 0.462 40 A N 4.798 127.587 122.820 -0.052 0.000 2.286 40 A HA 0.673 4.983 4.320 -0.016 0.000 0.286 40 A C -2.407 175.169 177.584 -0.012 0.000 1.097 40 A CA -1.540 50.478 52.037 -0.032 0.000 0.821 40 A CB 0.185 19.172 19.000 -0.022 0.000 1.076 40 A HN 0.607 nan 8.150 nan 0.000 0.490 41 P HA 0.232 nan 4.420 nan 0.000 0.262 41 P C 0.987 178.286 177.300 -0.001 0.000 1.199 41 P CA 2.024 65.125 63.100 0.001 0.000 0.763 41 P CB 0.497 32.200 31.700 0.006 0.000 0.790 42 G N 2.490 111.288 108.800 -0.004 0.000 2.234 42 G HA2 -0.262 3.688 3.960 -0.016 0.000 0.260 42 G HA3 -0.262 3.688 3.960 -0.016 0.000 0.260 42 G C 0.169 175.064 174.900 -0.008 0.000 0.987 42 G CA 0.023 45.120 45.100 -0.005 0.000 0.625 42 G HN 0.531 nan 8.290 nan 0.000 0.532 43 K N 0.414 120.808 120.400 -0.011 0.000 2.139 43 K HA 0.598 4.909 4.320 -0.016 0.000 0.243 43 K C 0.894 177.481 176.600 -0.022 0.000 0.983 43 K CA -0.323 55.957 56.287 -0.013 0.000 0.890 43 K CB 1.340 33.834 32.500 -0.010 0.000 1.090 43 K HN 0.255 nan 8.250 nan 0.000 0.445 44 G N 0.559 109.346 108.800 -0.022 0.000 2.562 44 G HA2 0.257 4.207 3.960 -0.016 0.000 0.275 44 G HA3 0.257 4.207 3.960 -0.016 0.000 0.275 44 G C -0.170 174.707 174.900 -0.039 0.000 1.196 44 G CA -0.790 44.288 45.100 -0.036 0.000 0.908 44 G HN 0.419 nan 8.290 nan 0.000 0.524 45 L N 0.064 121.245 121.223 -0.070 0.000 2.543 45 L HA 0.080 4.410 4.340 -0.016 0.000 0.285 45 L C 0.671 177.546 176.870 0.007 0.000 1.236 45 L CA 0.623 55.422 54.840 -0.070 0.000 0.871 45 L CB 0.619 42.584 42.059 -0.155 0.000 1.121 45 L HN 0.607 nan 8.230 nan 0.000 0.501 46 E N 3.765 123.987 120.200 0.036 0.000 2.218 46 E HA 0.100 4.441 4.350 -0.016 0.000 0.263 46 E C -1.215 175.490 176.600 0.174 0.000 0.879 46 E CA -0.859 55.599 56.400 0.096 0.000 0.762 46 E CB 1.011 30.739 29.700 0.048 0.000 1.166 46 E HN 0.462 nan 8.360 nan 0.000 0.415 47 W N 5.675 127.022 121.300 0.078 0.000 2.223 47 W HA 0.129 4.782 4.660 -0.012 0.000 0.334 47 W C -0.420 176.194 176.519 0.157 0.000 1.334 47 W CA 0.109 57.530 57.345 0.126 0.000 1.246 47 W CB 0.867 30.389 29.460 0.103 0.000 1.184 47 W HN 0.395 nan 8.180 nan 0.000 0.563 48 V N 3.690 123.220 119.914 -0.641 0.000 2.911 48 V HA 0.184 4.294 4.120 -0.016 0.000 0.237 48 V C 0.413 175.944 176.094 -0.938 0.000 1.156 48 V CA 0.975 62.967 62.300 -0.513 0.000 1.180 48 V CB 0.203 32.045 31.823 0.032 0.000 0.932 48 V HN 0.596 nan 8.190 nan 0.000 0.483 49 S N -1.714 113.414 115.700 -0.954 0.000 2.587 49 S HA 0.727 5.187 4.470 -0.016 0.000 0.269 49 S C -0.872 173.727 174.600 -0.001 0.000 1.154 49 S CA 0.152 58.032 58.200 -0.532 0.000 0.824 49 S CB 1.704 64.871 63.200 -0.055 0.000 1.118 49 S HN 0.681 nan 8.310 nan 0.000 0.462 50 G N 0.842 109.784 108.800 0.237 0.000 2.692 50 G HA2 0.747 4.697 3.960 -0.016 0.000 0.291 50 G HA3 0.747 4.697 3.960 -0.016 0.000 0.291 50 G C -1.975 173.090 174.900 0.276 0.000 1.423 50 G CA -0.484 44.838 45.100 0.370 0.000 0.843 50 G HN 0.985 nan 8.290 nan 0.000 0.486 51 I N 0.658 121.355 120.570 0.212 0.000 2.722 51 I HA 0.332 4.492 4.170 -0.016 0.000 0.292 51 I C -0.896 175.259 176.117 0.063 0.000 1.267 51 I CA -1.134 60.249 61.300 0.138 0.000 1.036 51 I CB 2.201 40.263 38.000 0.102 0.000 1.281 51 I HN 0.725 nan 8.210 nan 0.000 0.423 52 N N 6.093 124.796 118.700 0.006 0.000 2.371 52 N HA 0.139 4.870 4.740 -0.016 0.000 0.243 52 N C 0.860 176.285 175.510 -0.141 0.000 1.287 52 N CA 0.352 53.355 53.050 -0.079 0.000 0.911 52 N CB 0.873 39.260 38.487 -0.168 0.000 1.142 52 N HN 0.728 nan 8.380 nan 0.000 0.451 53 A N 0.963 123.697 122.820 -0.144 0.000 1.917 53 A HA -0.217 4.093 4.320 -0.016 0.000 0.219 53 A C 2.095 179.609 177.584 -0.116 0.000 1.182 53 A CA 1.292 53.233 52.037 -0.160 0.000 0.633 53 A CB -0.397 18.511 19.000 -0.153 0.000 0.819 53 A HN 0.631 nan 8.150 nan 0.000 0.448 54 R N -1.750 118.681 120.500 -0.115 0.000 2.236 54 R HA 0.071 4.401 4.340 -0.016 0.000 0.208 54 R C 1.519 177.831 176.300 0.020 0.000 1.036 54 R CA 0.910 57.010 56.100 -0.000 0.000 1.001 54 R CB -0.744 29.658 30.300 0.169 0.000 0.896 54 R HN 0.993 nan 8.270 nan 0.000 0.464 55 G N 0.651 109.386 108.800 -0.110 0.000 2.157 55 G HA2 -0.326 3.624 3.960 -0.016 0.000 0.239 55 G HA3 -0.326 3.624 3.960 -0.016 0.000 0.239 55 G C 0.483 175.414 174.900 0.052 0.000 0.982 55 G CA 0.462 45.565 45.100 0.004 0.000 0.650 55 G HN 0.522 nan 8.290 nan 0.000 0.527 56 Y N -0.649 119.692 120.300 0.069 0.000 2.481 56 Y HA 0.584 5.125 4.550 -0.016 0.000 0.258 56 Y C 0.890 176.814 175.900 0.039 0.000 1.103 56 Y CA 0.118 58.252 58.100 0.056 0.000 1.287 56 Y CB -0.087 38.400 38.460 0.045 0.000 1.108 56 Y HN 0.124 nan 8.280 nan 0.000 0.529 57 T N 2.549 116.979 114.554 -0.207 0.000 2.794 57 T HA 0.542 4.882 4.350 -0.016 0.000 0.280 57 T C -0.188 174.434 174.700 -0.131 0.000 0.987 57 T CA -0.324 61.707 62.100 -0.115 0.000 0.993 57 T CB 1.523 70.309 68.868 -0.136 0.000 0.939 57 T HN 0.407 nan 8.240 nan 0.000 0.449 58 T N 0.554 114.977 114.554 -0.218 0.000 2.906 58 T HA 0.776 5.116 4.350 -0.016 0.000 0.295 58 T C -1.496 172.924 174.700 -0.466 0.000 1.061 58 T CA -0.794 61.185 62.100 -0.201 0.000 1.000 58 T CB 1.221 70.055 68.868 -0.057 0.000 1.103 58 T HN 0.454 nan 8.240 nan 0.000 0.486 59 Y N -0.376 119.797 120.300 -0.212 0.000 2.553 59 Y HA 0.710 5.249 4.550 -0.017 0.000 0.347 59 Y C -1.076 174.614 175.900 -0.349 0.000 1.019 59 Y CA -1.175 56.915 58.100 -0.016 0.000 1.032 59 Y CB 2.176 40.815 38.460 0.298 0.000 1.284 59 Y HN 0.763 nan 8.280 nan 0.000 0.466 60 Y N -0.122 120.438 120.300 0.432 0.000 2.544 60 Y HA 0.684 5.223 4.550 -0.017 0.000 0.342 60 Y C -0.149 175.829 175.900 0.130 0.000 1.062 60 Y CA -1.602 56.542 58.100 0.073 0.000 1.023 60 Y CB 1.710 40.198 38.460 0.047 0.000 1.308 60 Y HN 0.735 nan 8.280 nan 0.000 0.457 61 A N 1.092 123.906 122.820 -0.010 0.000 2.407 61 A HA 0.188 4.498 4.320 -0.016 0.000 0.248 61 A C 0.673 178.335 177.584 0.130 0.000 1.082 61 A CA -0.242 51.909 52.037 0.190 0.000 0.785 61 A CB 0.180 19.217 19.000 0.062 0.000 1.020 61 A HN 0.889 nan 8.150 nan 0.000 0.489 62 D N 1.100 121.586 120.400 0.143 0.000 2.190 62 D HA -0.169 4.461 4.640 -0.016 0.000 0.200 62 D C 2.282 178.580 176.300 -0.004 0.000 0.992 62 D CA 2.056 56.100 54.000 0.073 0.000 0.854 62 D CB -0.259 40.586 40.800 0.075 0.000 0.936 62 D HN 0.684 nan 8.370 nan 0.000 0.462 63 S N -0.015 115.671 115.700 -0.023 0.000 2.419 63 S HA -0.125 4.335 4.470 -0.016 0.000 0.233 63 S C 1.935 176.411 174.600 -0.207 0.000 1.016 63 S CA 1.287 59.437 58.200 -0.085 0.000 0.974 63 S CB -0.281 62.880 63.200 -0.064 0.000 0.786 63 S HN 0.267 nan 8.310 nan 0.000 0.492 64 V N -2.372 117.370 119.914 -0.287 0.000 3.432 64 V HA 0.421 4.531 4.120 -0.016 0.000 0.298 64 V C 0.439 176.292 176.094 -0.401 0.000 1.464 64 V CA -0.543 61.403 62.300 -0.590 0.000 1.046 64 V CB -0.702 30.454 31.823 -1.111 0.000 0.887 64 V HN 0.342 nan 8.190 nan 0.000 0.441 65 K N 1.726 122.001 120.400 -0.209 0.000 2.504 65 K HA 0.270 4.580 4.320 -0.016 0.000 0.278 65 K C 1.329 177.809 176.600 -0.200 0.000 1.025 65 K CA 1.432 57.609 56.287 -0.183 0.000 1.093 65 K CB -0.165 32.309 32.500 -0.044 0.000 0.873 65 K HN 0.991 nan 8.250 nan 0.000 0.483 66 G N 4.065 112.707 108.800 -0.263 0.000 2.225 66 G HA2 -0.309 3.641 3.960 -0.016 0.000 0.254 66 G HA3 -0.309 3.641 3.960 -0.016 0.000 0.254 66 G C 0.831 175.659 174.900 -0.120 0.000 0.988 66 G CA 0.515 45.514 45.100 -0.168 0.000 0.625 66 G HN 0.737 nan 8.290 nan 0.000 0.527 67 R N -1.349 119.082 120.500 -0.115 0.000 2.257 67 R HA 0.406 4.737 4.340 -0.016 0.000 0.195 67 R C 0.270 176.738 176.300 0.280 0.000 0.921 67 R CA 0.159 56.285 56.100 0.044 0.000 1.069 67 R CB 0.357 30.672 30.300 0.025 0.000 1.115 67 R HN 0.247 nan 8.270 nan 0.000 0.571 68 F N 0.835 120.670 119.950 -0.192 0.000 2.432 68 F HA 0.445 4.964 4.527 -0.013 0.000 0.329 68 F C 0.186 175.891 175.800 -0.158 0.000 1.076 68 F CA -1.210 56.710 58.000 -0.134 0.000 1.018 68 F CB 1.937 40.915 39.000 -0.037 0.000 1.201 68 F HN -0.296 nan 8.300 nan 0.000 0.489 69 T N 3.940 118.596 114.554 0.170 0.000 2.949 69 T HA 0.441 4.781 4.350 -0.016 0.000 0.300 69 T C -0.525 174.354 174.700 0.298 0.000 0.988 69 T CA -0.376 61.870 62.100 0.244 0.000 0.993 69 T CB 1.347 70.281 68.868 0.110 0.000 0.984 69 T HN 0.480 nan 8.240 nan 0.000 0.442 70 I N 3.642 124.480 120.570 0.446 0.000 2.440 70 I HA 0.678 4.838 4.170 -0.016 0.000 0.294 70 I C 0.036 176.335 176.117 0.304 0.000 0.995 70 I CA 0.139 61.646 61.300 0.345 0.000 1.306 70 I CB 0.777 38.963 38.000 0.310 0.000 1.407 70 I HN 0.823 nan 8.210 nan 0.000 0.501 71 S N 6.844 122.752 115.700 0.347 0.000 2.656 71 S HA 0.742 5.202 4.470 -0.016 0.000 0.273 71 S C -1.032 173.816 174.600 0.414 0.000 1.168 71 S CA -1.059 57.335 58.200 0.323 0.000 0.817 71 S CB 2.132 65.492 63.200 0.267 0.000 1.146 71 S HN 0.880 nan 8.310 nan 0.000 0.475 72 R N -0.163 120.558 120.500 0.369 0.000 2.739 72 R HA 0.720 5.051 4.340 -0.016 0.000 0.271 72 R C -2.318 174.203 176.300 0.368 0.000 1.010 72 R CA -0.713 55.609 56.100 0.370 0.000 0.897 72 R CB 1.502 31.977 30.300 0.290 0.000 1.236 72 R HN 0.580 nan 8.270 nan 0.000 0.466 73 D N 0.949 121.560 120.400 0.353 0.000 2.420 73 D HA 0.238 4.868 4.640 -0.016 0.000 0.255 73 D C -0.347 176.083 176.300 0.218 0.000 1.185 73 D CA -0.561 53.606 54.000 0.278 0.000 0.904 73 D CB 1.130 42.121 40.800 0.319 0.000 1.102 73 D HN 0.533 nan 8.370 nan 0.000 0.534 74 N N 0.902 119.751 118.700 0.247 0.000 2.381 74 N HA -0.156 4.574 4.740 -0.016 0.000 0.182 74 N C 1.792 177.377 175.510 0.126 0.000 1.025 74 N CA 0.949 54.164 53.050 0.276 0.000 0.888 74 N CB 0.029 38.653 38.487 0.229 0.000 0.965 74 N HN 0.515 nan 8.380 nan 0.000 0.438 75 S N 0.469 116.222 115.700 0.088 0.000 2.402 75 S HA -0.026 4.434 4.470 -0.016 0.000 0.229 75 S C 1.438 176.036 174.600 -0.002 0.000 1.021 75 S CA 0.819 59.044 58.200 0.042 0.000 0.974 75 S CB -0.050 63.179 63.200 0.049 0.000 0.800 75 S HN 0.230 nan 8.310 nan 0.000 0.484 76 K N 0.963 121.354 120.400 -0.014 0.000 2.358 76 K HA 0.282 4.593 4.320 -0.016 0.000 0.197 76 K C -0.210 176.250 176.600 -0.233 0.000 1.025 76 K CA -0.120 56.123 56.287 -0.074 0.000 1.104 76 K CB -0.170 32.327 32.500 -0.004 0.000 0.855 76 K HN 0.428 nan 8.250 nan 0.000 0.531 77 N N 1.980 120.480 118.700 -0.333 0.000 2.707 77 N HA -0.155 4.575 4.740 -0.016 0.000 0.253 77 N C -1.164 173.663 175.510 -1.139 0.000 0.998 77 N CA 0.519 53.016 53.050 -0.922 0.000 0.751 77 N CB -0.597 37.460 38.487 -0.716 0.000 0.920 77 N HN 0.127 nan 8.380 nan 0.000 0.539 78 T N 0.779 114.897 114.554 -0.727 0.000 2.876 78 T HA 0.563 4.904 4.350 -0.016 0.000 0.289 78 T C -0.489 173.961 174.700 -0.417 0.000 1.014 78 T CA -0.573 61.188 62.100 -0.566 0.000 0.986 78 T CB 2.498 71.087 68.868 -0.464 0.000 1.021 78 T HN 0.168 nan 8.240 nan 0.000 0.458 79 L N 3.170 124.200 121.223 -0.321 0.000 2.334 79 L HA 0.723 5.053 4.340 -0.016 0.000 0.276 79 L C -1.758 175.054 176.870 -0.097 0.000 1.014 79 L CA -0.537 54.272 54.840 -0.052 0.000 0.815 79 L CB 0.920 43.029 42.059 0.084 0.000 1.268 79 L HN 0.655 nan 8.230 nan 0.000 0.428 80 Y N 4.314 124.891 120.300 0.462 0.000 2.524 80 Y HA 0.695 5.234 4.550 -0.019 0.000 0.344 80 Y C -0.919 175.163 175.900 0.304 0.000 1.012 80 Y CA -0.928 57.392 58.100 0.366 0.000 1.068 80 Y CB 1.972 40.532 38.460 0.167 0.000 1.249 80 Y HN 0.467 nan 8.280 nan 0.000 0.468 81 L N 2.783 124.014 121.223 0.013 0.000 2.415 81 L HA 0.457 4.788 4.340 -0.016 0.000 0.268 81 L C -1.092 175.566 176.870 -0.353 0.000 0.984 81 L CA -0.688 53.925 54.840 -0.378 0.000 0.853 81 L CB 1.469 42.782 42.059 -1.243 0.000 1.215 81 L HN 0.650 nan 8.230 nan 0.000 0.419 82 Q N 4.960 124.639 119.800 -0.202 0.000 2.314 82 Q HA 0.523 4.853 4.340 -0.016 0.000 0.257 82 Q C -1.293 174.489 176.000 -0.364 0.000 0.975 82 Q CA 0.427 56.093 55.803 -0.228 0.000 0.933 82 Q CB 0.924 29.598 28.738 -0.106 0.000 1.195 82 Q HN 0.673 nan 8.270 nan 0.000 0.426 83 M N 4.348 123.636 119.600 -0.521 0.000 2.066 83 M HA 0.441 4.911 4.480 -0.016 0.000 0.340 83 M C -0.747 175.378 176.300 -0.292 0.000 1.053 83 M CA -0.587 54.269 55.300 -0.742 0.000 0.983 83 M CB 1.171 33.074 32.600 -1.162 0.000 1.520 83 M HN 0.536 nan 8.290 nan 0.000 0.428 84 N N 0.445 119.102 118.700 -0.071 0.000 2.471 84 N HA 0.411 5.141 4.740 -0.016 0.000 0.288 84 N C -0.200 175.353 175.510 0.071 0.000 1.220 84 N CA -0.438 52.607 53.050 -0.008 0.000 0.893 84 N CB 1.608 40.092 38.487 -0.006 0.000 1.256 84 N HN 0.627 nan 8.380 nan 0.000 0.534 85 S N -0.362 115.357 115.700 0.032 0.000 3.491 85 S HA -0.185 4.276 4.470 -0.016 0.000 0.371 85 S C 0.269 174.909 174.600 0.066 0.000 0.980 85 S CA 0.192 58.414 58.200 0.037 0.000 1.204 85 S CB -1.646 61.571 63.200 0.028 0.000 0.915 85 S HN 0.369 nan 8.310 nan 0.000 0.482 86 L N 0.853 122.113 121.223 0.062 0.000 2.485 86 L HA 0.244 4.574 4.340 -0.016 0.000 0.275 86 L C 1.153 178.059 176.870 0.060 0.000 1.207 86 L CA 0.531 55.423 54.840 0.087 0.000 0.855 86 L CB 0.336 42.414 42.059 0.032 0.000 1.114 86 L HN 0.337 nan 8.230 nan 0.000 0.485 87 R N 0.798 121.343 120.500 0.075 0.000 2.892 87 R HA 0.297 4.627 4.340 -0.016 0.000 0.265 87 R C 0.750 177.081 176.300 0.051 0.000 1.025 87 R CA -0.808 55.320 56.100 0.047 0.000 0.982 87 R CB 1.616 31.936 30.300 0.034 0.000 1.185 87 R HN 0.537 nan 8.270 nan 0.000 0.484 88 T N 1.438 116.013 114.554 0.035 0.000 2.699 88 T HA -0.170 4.170 4.350 -0.016 0.000 0.268 88 T C 0.977 175.703 174.700 0.043 0.000 1.036 88 T CA 1.849 63.969 62.100 0.034 0.000 1.147 88 T CB -0.077 68.804 68.868 0.022 0.000 0.862 88 T HN 0.530 nan 8.240 nan 0.000 0.446 89 E N 1.110 121.334 120.200 0.039 0.000 2.333 89 E HA -0.078 4.262 4.350 -0.016 0.000 0.198 89 E C 1.585 178.226 176.600 0.067 0.000 1.007 89 E CA 0.767 57.191 56.400 0.039 0.000 0.845 89 E CB -0.121 29.592 29.700 0.021 0.000 0.766 89 E HN 0.434 nan 8.360 nan 0.000 0.507 90 D N 0.393 120.859 120.400 0.110 0.000 2.363 90 D HA -0.023 4.607 4.640 -0.016 0.000 0.226 90 D C -0.111 176.337 176.300 0.246 0.000 1.020 90 D CA 0.448 54.578 54.000 0.217 0.000 0.892 90 D CB -0.116 40.862 40.800 0.297 0.000 0.900 90 D HN 0.045 nan 8.370 nan 0.000 0.531 91 T N 1.392 116.031 114.554 0.141 0.000 2.867 91 T HA 0.423 4.763 4.350 -0.016 0.000 0.297 91 T C 0.270 175.029 174.700 0.098 0.000 0.989 91 T CA 0.055 62.230 62.100 0.124 0.000 1.159 91 T CB 0.887 69.795 68.868 0.067 0.000 0.928 91 T HN 0.169 nan 8.240 nan 0.000 0.538 92 A N 2.953 125.848 122.820 0.125 0.000 2.522 92 A HA 0.563 4.873 4.320 -0.016 0.000 0.291 92 A C -1.137 176.449 177.584 0.004 0.000 1.039 92 A CA -0.857 51.165 52.037 -0.025 0.000 0.643 92 A CB 0.739 19.572 19.000 -0.279 0.000 1.310 92 A HN 0.567 nan 8.150 nan 0.000 0.436 93 V N 1.340 121.189 119.914 -0.109 0.000 2.432 93 V HA 0.412 4.522 4.120 -0.016 0.000 0.275 93 V C -0.913 174.945 176.094 -0.394 0.000 1.043 93 V CA 0.015 62.198 62.300 -0.195 0.000 0.925 93 V CB 0.340 32.007 31.823 -0.260 0.000 0.985 93 V HN 0.645 nan 8.190 nan 0.000 0.466 94 Y N 4.433 124.554 120.300 -0.299 0.000 2.342 94 Y HA 0.620 5.162 4.550 -0.013 0.000 0.334 94 Y C -0.302 175.526 175.900 -0.121 0.000 1.067 94 Y CA -0.520 57.525 58.100 -0.093 0.000 1.128 94 Y CB 1.320 39.774 38.460 -0.010 0.000 1.200 94 Y HN 0.538 nan 8.280 nan 0.000 0.464 95 Y N 1.028 121.591 120.300 0.439 0.000 2.462 95 Y HA 0.440 4.984 4.550 -0.010 0.000 0.346 95 Y C -0.203 175.889 175.900 0.320 0.000 0.976 95 Y CA -1.237 57.072 58.100 0.348 0.000 1.044 95 Y CB 1.405 39.973 38.460 0.180 0.000 1.230 95 Y HN 0.612 nan 8.280 nan 0.000 0.455 96 c N 3.065 121.763 118.600 0.164 0.000 2.452 96 c HA 0.881 5.441 4.570 -0.016 0.000 0.379 96 c C 0.113 174.235 174.090 0.053 0.000 1.275 96 c CA -0.230 55.902 56.329 -0.330 0.000 2.056 96 c CB -1.391 40.844 42.510 -0.458 0.000 2.506 96 c HN 0.849 nan 8.230 nan 0.000 0.560 97 A N 5.943 128.773 122.820 0.016 0.000 2.356 97 A HA 0.613 4.923 4.320 -0.016 0.000 0.310 97 A C -0.752 176.804 177.584 -0.046 0.000 1.075 97 A CA -0.569 51.517 52.037 0.081 0.000 0.746 97 A CB 0.727 19.883 19.000 0.260 0.000 1.221 97 A HN 0.912 nan 8.150 nan 0.000 0.443 98 K N 4.104 124.417 120.400 -0.145 0.000 2.262 98 K HA 0.435 4.745 4.320 -0.016 0.000 0.282 98 K C -2.613 173.858 176.600 -0.214 0.000 1.066 98 K CA -1.907 54.227 56.287 -0.255 0.000 0.901 98 K CB 0.877 33.014 32.500 -0.604 0.000 1.089 98 K HN 0.404 nan 8.250 nan 0.000 0.476 99 P HA -0.049 nan 4.420 nan 0.000 0.275 99 P C 0.791 178.062 177.300 -0.048 0.000 1.228 99 P CA -0.356 62.688 63.100 -0.094 0.000 0.786 99 P CB 0.260 31.893 31.700 -0.111 0.000 0.927 100 W N 2.933 124.211 121.300 -0.038 0.000 2.363 100 W HA -0.131 4.519 4.660 -0.017 0.000 0.296 100 W C -0.396 176.201 176.519 0.130 0.000 1.212 100 W CA 0.522 57.868 57.345 0.002 0.000 1.260 100 W CB -1.375 28.067 29.460 -0.030 0.000 1.131 100 W HN 0.236 nan 8.180 nan 0.000 0.530 101 Y N 4.193 123.879 120.300 -1.023 0.000 2.367 101 Y HA 0.307 4.847 4.550 -0.017 0.000 0.342 101 Y C -1.562 174.014 175.900 -0.539 0.000 0.979 101 Y CA -3.171 54.328 58.100 -1.001 0.000 1.161 101 Y CB 0.977 38.559 38.460 -1.463 0.000 1.155 101 Y HN -0.335 nan 8.280 nan 0.000 0.503 102 P HA -0.159 nan 4.420 nan 0.000 0.219 102 P C 0.454 177.124 177.300 -1.051 0.000 1.146 102 P CA 1.767 64.153 63.100 -1.191 0.000 0.808 102 P CB 0.019 30.676 31.700 -1.738 0.000 0.779 103 F N -3.339 116.197 119.950 -0.689 0.000 2.695 103 F HA 0.257 4.774 4.527 -0.016 0.000 0.303 103 F C 1.135 176.841 175.800 -0.156 0.000 1.091 103 F CA -0.564 57.224 58.000 -0.352 0.000 1.300 103 F CB -0.261 38.560 39.000 -0.298 0.000 1.071 103 F HN -0.179 nan 8.300 nan 0.000 0.578 104 M N 1.537 121.130 119.600 -0.011 0.000 2.341 104 M HA 0.367 4.837 4.480 -0.016 0.000 0.336 104 M C 0.519 176.751 176.300 -0.114 0.000 1.489 104 M CA -0.505 54.763 55.300 -0.054 0.000 1.278 104 M CB 0.330 32.867 32.600 -0.104 0.000 1.657 104 M HN 0.091 nan 8.290 nan 0.000 0.455 105 A N 2.785 125.499 122.820 -0.177 0.000 2.431 105 A HA 0.290 4.601 4.320 -0.016 0.000 0.239 105 A C 1.116 178.544 177.584 -0.261 0.000 1.230 105 A CA 0.467 52.424 52.037 -0.132 0.000 0.928 105 A CB -0.123 18.864 19.000 -0.021 0.000 1.006 105 A HN 0.822 nan 8.150 nan 0.000 0.520 106 S N -1.128 114.253 115.700 -0.532 0.000 2.666 106 S HA 0.425 4.885 4.470 -0.016 0.000 0.239 106 S C 0.008 173.815 174.600 -1.321 0.000 1.031 106 S CA -0.098 57.596 58.200 -0.844 0.000 1.015 106 S CB 0.041 62.708 63.200 -0.888 0.000 0.981 106 S HN 0.443 nan 8.310 nan 0.000 0.547 107 K N -0.192 119.633 120.400 -0.958 0.000 2.639 107 K HA 0.506 4.816 4.320 -0.016 0.000 0.279 107 K C -0.509 175.897 176.600 -0.323 0.000 0.976 107 K CA -0.460 55.314 56.287 -0.854 0.000 0.861 107 K CB 0.961 33.145 32.500 -0.527 0.000 1.436 107 K HN 0.147 nan 8.250 nan 0.000 0.400 108 G N 0.453 109.196 108.800 -0.096 0.000 2.522 108 G HA2 0.557 4.507 3.960 -0.016 0.000 0.304 108 G HA3 0.557 4.507 3.960 -0.016 0.000 0.304 108 G C -0.810 174.137 174.900 0.079 0.000 1.210 108 G CA -0.280 44.886 45.100 0.109 0.000 0.960 108 G HN 0.689 nan 8.290 nan 0.000 0.497 109 S N -2.033 113.744 115.700 0.129 0.000 2.618 109 S HA 0.334 4.794 4.470 -0.016 0.000 0.277 109 S C 0.756 175.371 174.600 0.025 0.000 1.138 109 S CA 0.043 58.303 58.200 0.101 0.000 0.844 109 S CB 1.940 65.308 63.200 0.281 0.000 1.127 109 S HN 0.826 nan 8.310 nan 0.000 0.474 110 E N 0.520 120.602 120.200 -0.196 0.000 2.333 110 E HA -0.120 4.220 4.350 -0.016 0.000 0.198 110 E C 0.384 176.701 176.600 -0.473 0.000 1.007 110 E CA 1.129 57.328 56.400 -0.336 0.000 0.845 110 E CB -0.638 28.698 29.700 -0.607 0.000 0.766 110 E HN 0.754 nan 8.360 nan 0.000 0.507 111 F N 1.489 121.375 119.950 -0.108 0.000 2.727 111 F HA 0.198 4.715 4.527 -0.016 0.000 0.302 111 F C 0.432 175.981 175.800 -0.419 0.000 1.097 111 F CA -0.859 56.981 58.000 -0.267 0.000 1.330 111 F CB 0.340 39.154 39.000 -0.309 0.000 1.084 111 F HN -0.204 nan 8.300 nan 0.000 0.578 112 D N -0.102 120.090 120.400 -0.347 0.000 2.357 112 D HA 0.013 4.643 4.640 -0.016 0.000 0.242 112 D C -0.506 175.125 176.300 -1.116 0.000 1.153 112 D CA 0.319 53.972 54.000 -0.577 0.000 0.918 112 D CB 0.588 41.109 40.800 -0.464 0.000 1.181 112 D HN 0.102 nan 8.370 nan 0.000 0.435 113 Y N 0.009 119.880 120.300 -0.714 0.000 2.310 113 Y HA 0.289 4.829 4.550 -0.017 0.000 0.326 113 Y C 0.306 175.828 175.900 -0.631 0.000 1.151 113 Y CA -0.563 57.143 58.100 -0.656 0.000 1.195 113 Y CB 1.177 39.403 38.460 -0.389 0.000 1.210 113 Y HN 0.145 nan 8.280 nan 0.000 0.483 114 W N 0.917 122.295 121.300 0.130 0.000 2.882 114 W HA 0.543 5.193 4.660 -0.016 0.000 0.345 114 W C 0.177 176.770 176.519 0.123 0.000 1.125 114 W CA -1.618 55.778 57.345 0.085 0.000 1.167 114 W CB 1.325 30.771 29.460 -0.023 0.000 1.431 114 W HN 0.676 nan 8.180 nan 0.000 0.543 115 G N 0.281 109.324 108.800 0.406 0.000 2.535 115 G HA2 0.113 4.063 3.960 -0.016 0.000 0.282 115 G HA3 0.113 4.063 3.960 -0.016 0.000 0.282 115 G C 0.408 175.545 174.900 0.394 0.000 1.350 115 G CA -0.272 45.014 45.100 0.311 0.000 1.039 115 G HN 0.526 nan 8.290 nan 0.000 0.509 116 Q N -0.575 119.392 119.800 0.278 0.000 2.378 116 Q HA 0.236 4.566 4.340 -0.016 0.000 0.205 116 Q C 1.196 177.345 176.000 0.248 0.000 0.954 116 Q CA 0.694 56.657 55.803 0.266 0.000 0.901 116 Q CB 0.199 29.032 28.738 0.158 0.000 0.981 116 Q HN 0.959 nan 8.270 nan 0.000 0.483 117 G N 0.526 109.421 108.800 0.158 0.000 2.612 117 G HA2 -0.170 3.780 3.960 -0.016 0.000 0.686 117 G HA3 -0.170 3.780 3.960 -0.016 0.000 0.686 117 G C -0.880 173.988 174.900 -0.053 0.000 1.274 117 G CA -0.329 44.683 45.100 -0.146 0.000 0.849 117 G HN 0.048 nan 8.290 nan 0.000 0.595 118 T N -0.158 114.354 114.554 -0.069 0.000 2.921 118 T HA 0.610 4.950 4.350 -0.016 0.000 0.297 118 T C -0.176 174.522 174.700 -0.004 0.000 1.013 118 T CA -0.503 61.594 62.100 -0.004 0.000 0.990 118 T CB 0.808 69.700 68.868 0.039 0.000 1.023 118 T HN 0.843 nan 8.240 nan 0.000 0.447 119 L N 4.640 125.862 121.223 -0.003 0.000 2.319 119 L HA 0.575 4.905 4.340 -0.016 0.000 0.280 119 L C -0.167 176.720 176.870 0.028 0.000 1.099 119 L CA -0.359 54.492 54.840 0.018 0.000 0.828 119 L CB 1.327 43.391 42.059 0.008 0.000 1.150 119 L HN 0.359 nan 8.230 nan 0.000 0.442 120 V N 2.494 122.458 119.914 0.084 0.000 2.409 120 V HA 0.494 4.604 4.120 -0.016 0.000 0.291 120 V C -0.083 176.048 176.094 0.062 0.000 1.020 120 V CA -0.408 61.915 62.300 0.038 0.000 0.848 120 V CB 1.917 33.740 31.823 0.000 0.000 0.990 120 V HN 0.789 nan 8.190 nan 0.000 0.430 121 T N 4.530 119.095 114.554 0.019 0.000 2.812 121 T HA 0.589 4.930 4.350 -0.016 0.000 0.282 121 T C -0.568 174.139 174.700 0.013 0.000 0.990 121 T CA -0.399 61.715 62.100 0.023 0.000 0.960 121 T CB 1.629 70.504 68.868 0.012 0.000 0.948 121 T HN 0.318 nan 8.240 nan 0.000 0.438 122 V N 3.923 123.851 119.914 0.025 0.000 2.380 122 V HA 0.734 4.844 4.120 -0.016 0.000 0.286 122 V C -0.251 175.852 176.094 0.016 0.000 1.015 122 V CA -0.680 61.631 62.300 0.018 0.000 0.834 122 V CB 0.938 32.781 31.823 0.032 0.000 1.009 122 V HN 1.060 nan 8.190 nan 0.000 0.428 123 S N 2.842 118.547 115.700 0.008 0.000 2.550 123 S HA 0.810 5.270 4.470 -0.016 0.000 0.270 123 S C -0.428 174.173 174.600 0.002 0.000 1.145 123 S CA -0.451 57.754 58.200 0.007 0.000 0.852 123 S CB 2.165 65.369 63.200 0.007 0.000 1.119 123 S HN 0.788 nan 8.310 nan 0.000 0.465 124 S N 0.000 115.701 115.700 0.002 0.000 2.498 124 S HA 0.000 4.460 4.470 -0.016 0.000 0.327 124 S CA 0.000 58.200 58.200 0.000 0.000 1.107 124 S CB 0.000 63.200 63.200 0.000 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517