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_G DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVQPGGSLRL ScAASGFTFE EYAMLWVRQA PGKGLEWVSG DATA SEQUENCE INARGYTTYY ADSVKGRFTI SRDNSKNTLY LQMNSLRTED TAVYYcAKPW DATA SEQUENCE YPFMASKGSE FDYWGQGTLV TVS 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 0.000 176.525 176.600 -0.125 0.000 1.382 1 E CA 0.000 56.345 56.400 -0.092 0.000 0.976 1 E CB 0.000 29.665 29.700 -0.058 0.000 0.812 2 V N 2.869 122.617 119.914 -0.278 0.000 2.540 2 V HA 0.112 4.232 4.120 0.000 0.000 0.297 2 V C 0.018 175.992 176.094 -0.201 0.000 1.024 2 V CA 1.039 63.144 62.300 -0.326 0.000 1.105 2 V CB 0.976 32.240 31.823 -0.932 0.000 0.938 2 V HN 0.240 nan 8.190 nan 0.000 0.482 3 Q N 5.059 124.841 119.800 -0.031 0.000 2.305 3 Q HA 0.689 5.029 4.340 0.000 0.000 0.271 3 Q C -1.870 174.165 176.000 0.060 0.000 1.046 3 Q CA -0.748 55.054 55.803 -0.002 0.000 0.798 3 Q CB 1.926 30.660 28.738 -0.007 0.000 1.286 3 Q HN 0.730 nan 8.270 nan 0.000 0.435 4 L N 4.981 126.240 121.223 0.060 0.000 2.441 4 L HA 0.509 4.849 4.340 0.000 0.000 0.270 4 L C -1.144 175.771 176.870 0.076 0.000 0.973 4 L CA -0.554 54.332 54.840 0.077 0.000 0.842 4 L CB 1.649 43.771 42.059 0.104 0.000 1.239 4 L HN 0.508 nan 8.230 nan 0.000 0.406 5 L N 3.044 124.294 121.223 0.046 0.000 2.318 5 L HA 0.482 4.822 4.340 0.000 0.000 0.277 5 L C -0.331 176.584 176.870 0.075 0.000 1.008 5 L CA -0.613 54.263 54.840 0.060 0.000 0.846 5 L CB 1.484 43.562 42.059 0.031 0.000 1.220 5 L HN 0.530 nan 8.230 nan 0.000 0.423 6 E N 2.020 122.294 120.200 0.124 0.000 2.313 6 E HA 0.633 4.983 4.350 0.000 0.000 0.272 6 E C -0.233 176.445 176.600 0.129 0.000 1.038 6 E CA -0.225 56.281 56.400 0.176 0.000 0.863 6 E CB 1.633 31.483 29.700 0.250 0.000 1.060 6 E HN 0.618 nan 8.360 nan 0.000 0.402 7 S N -0.271 115.508 115.700 0.132 0.000 2.636 7 S HA 0.694 5.164 4.470 0.000 0.000 0.268 7 S C 0.563 175.190 174.600 0.045 0.000 1.159 7 S CA -0.454 57.790 58.200 0.073 0.000 0.815 7 S CB 1.304 64.538 63.200 0.057 0.000 1.130 7 S HN 1.008 nan 8.310 nan 0.000 0.471 8 G N -0.537 108.269 108.800 0.009 0.000 2.194 8 G HA2 0.044 4.004 3.960 0.000 0.000 0.236 8 G HA3 0.044 4.004 3.960 0.000 0.000 0.236 8 G C 0.713 175.566 174.900 -0.078 0.000 0.987 8 G CA 0.215 45.297 45.100 -0.030 0.000 0.635 8 G HN 1.616 nan 8.290 nan 0.000 0.520 9 G N -0.494 108.265 108.800 -0.068 0.000 2.606 9 G HA2 0.731 4.691 3.960 0.000 0.000 0.252 9 G HA3 0.731 4.691 3.960 0.000 0.000 0.252 9 G C 0.676 175.541 174.900 -0.059 0.000 1.206 9 G CA 0.985 46.031 45.100 -0.089 0.000 0.861 9 G HN 1.616 nan 8.290 nan 0.000 0.561 10 G N -1.244 107.521 108.800 -0.059 0.000 2.552 10 G HA2 0.383 4.343 3.960 0.000 0.000 0.137 10 G HA3 0.383 4.343 3.960 0.000 0.000 0.137 10 G C -1.651 173.229 174.900 -0.034 0.000 1.135 10 G CA -0.693 44.383 45.100 -0.039 0.000 1.047 10 G HN 0.874 nan 8.290 nan 0.000 0.501 11 L N 0.840 122.043 121.223 -0.033 0.000 2.376 11 L HA 0.762 5.102 4.340 0.000 0.000 0.275 11 L C -0.822 176.029 176.870 -0.032 0.000 0.987 11 L CA -0.767 54.058 54.840 -0.025 0.000 0.828 11 L CB 1.947 43.997 42.059 -0.015 0.000 1.249 11 L HN 0.440 nan 8.230 nan 0.000 0.409 12 V N 2.764 122.659 119.914 -0.032 0.000 3.078 12 V HA 0.453 4.573 4.120 0.000 0.000 0.311 12 V C -0.817 175.263 176.094 -0.023 0.000 1.138 12 V CA -0.864 61.414 62.300 -0.036 0.000 1.007 12 V CB 2.302 34.091 31.823 -0.056 0.000 1.045 12 V HN 0.675 nan 8.190 nan 0.000 0.432 13 Q N 1.773 121.559 119.800 -0.022 0.000 2.214 13 Q HA 0.418 4.758 4.340 0.000 0.000 0.251 13 Q C -2.615 173.378 176.000 -0.013 0.000 0.936 13 Q CA -2.028 53.767 55.803 -0.014 0.000 0.894 13 Q CB 0.998 29.728 28.738 -0.014 0.000 1.252 13 Q HN 0.418 nan 8.270 nan 0.000 0.448 14 P HA -0.087 nan 4.420 nan 0.000 0.250 14 P C 0.415 177.712 177.300 -0.004 0.000 1.161 14 P CA 1.308 64.408 63.100 0.000 0.000 0.863 14 P CB -0.134 31.568 31.700 0.003 0.000 0.827 15 G N 2.258 111.054 108.800 -0.007 0.000 2.480 15 G HA2 -0.106 3.854 3.960 0.000 0.000 0.193 15 G HA3 -0.106 3.854 3.960 0.000 0.000 0.193 15 G C 0.637 175.521 174.900 -0.026 0.000 1.004 15 G CA -0.199 44.894 45.100 -0.012 0.000 0.696 15 G HN 0.774 nan 8.290 nan 0.000 0.478 16 G N 0.174 108.954 108.800 -0.034 0.000 2.525 16 G HA2 0.614 4.574 3.960 0.000 0.000 0.276 16 G HA3 0.614 4.574 3.960 0.000 0.000 0.276 16 G C 0.343 175.197 174.900 -0.077 0.000 1.388 16 G CA 1.078 46.148 45.100 -0.051 0.000 1.050 16 G HN 1.820 nan 8.290 nan 0.000 0.520 17 S N -1.642 113.999 115.700 -0.098 0.000 2.543 17 S HA 0.655 5.125 4.470 0.000 0.000 0.271 17 S C -1.150 173.353 174.600 -0.162 0.000 1.148 17 S CA -0.830 57.284 58.200 -0.144 0.000 0.914 17 S CB 1.494 64.616 63.200 -0.130 0.000 1.096 17 S HN 0.540 nan 8.310 nan 0.000 0.471 18 L N 2.192 123.277 121.223 -0.229 0.000 2.354 18 L HA 0.677 5.018 4.340 0.000 0.000 0.264 18 L C -0.058 176.650 176.870 -0.270 0.000 1.008 18 L CA -0.855 53.848 54.840 -0.228 0.000 0.819 18 L CB 2.281 44.189 42.059 -0.251 0.000 1.339 18 L HN 0.749 nan 8.230 nan 0.000 0.420 19 R N 2.806 123.184 120.500 -0.203 0.000 2.337 19 R HA 0.536 4.876 4.340 0.000 0.000 0.319 19 R C -1.268 174.942 176.300 -0.150 0.000 0.954 19 R CA -0.582 55.410 56.100 -0.180 0.000 0.840 19 R CB 0.874 31.111 30.300 -0.104 0.000 1.164 19 R HN 0.559 nan 8.270 nan 0.000 0.472 20 L N 2.323 123.397 121.223 -0.248 0.000 2.418 20 L HA 0.410 4.750 4.340 0.000 0.000 0.265 20 L C 0.165 177.077 176.870 0.070 0.000 1.143 20 L CA -0.336 54.383 54.840 -0.203 0.000 0.809 20 L CB 1.633 43.347 42.059 -0.576 0.000 1.124 20 L HN 0.596 nan 8.230 nan 0.000 0.456 21 S N 0.194 116.014 115.700 0.200 0.000 2.599 21 S HA 0.539 5.010 4.470 0.000 0.000 0.287 21 S C -1.253 173.515 174.600 0.281 0.000 1.105 21 S CA -0.597 57.748 58.200 0.242 0.000 0.899 21 S CB 2.270 65.570 63.200 0.165 0.000 1.100 21 S HN 0.720 nan 8.310 nan 0.000 0.482 22 c N 2.366 121.014 118.600 0.079 0.000 2.505 22 c HA 0.783 5.353 4.570 0.000 0.000 0.342 22 c C -0.243 173.753 174.090 -0.158 0.000 1.121 22 c CA -0.419 55.902 56.329 -0.014 0.000 1.306 22 c CB -0.736 41.680 42.510 -0.156 0.000 1.897 22 c HN 0.981 nan 8.230 nan 0.000 0.446 23 A N 4.866 127.617 122.820 -0.115 0.000 2.316 23 A HA 0.734 5.055 4.320 0.000 0.000 0.311 23 A C 0.374 177.858 177.584 -0.165 0.000 1.339 23 A CA 0.217 52.149 52.037 -0.174 0.000 0.960 23 A CB 0.189 19.127 19.000 -0.104 0.000 1.152 23 A HN 1.758 nan 8.150 nan 0.000 0.547 24 A N 2.952 125.595 122.820 -0.296 0.000 2.301 24 A HA 0.826 5.146 4.320 0.000 0.000 0.312 24 A C 0.428 177.855 177.584 -0.261 0.000 1.182 24 A CA 0.197 52.120 52.037 -0.190 0.000 0.826 24 A CB 0.556 19.458 19.000 -0.163 0.000 1.134 24 A HN 1.855 nan 8.150 nan 0.000 0.501 25 S N 0.024 115.654 115.700 -0.117 0.000 2.656 25 S HA 0.762 5.232 4.470 0.000 0.000 0.273 25 S C 0.463 175.064 174.600 0.002 0.000 1.168 25 S CA 0.040 58.148 58.200 -0.153 0.000 0.817 25 S CB 0.976 64.114 63.200 -0.103 0.000 1.146 25 S HN 2.553 nan 8.310 nan 0.000 0.475 26 G N -0.072 108.714 108.800 -0.023 0.000 2.159 26 G HA2 -0.082 3.878 3.960 0.000 0.000 0.256 26 G HA3 -0.082 3.878 3.960 0.000 0.000 0.256 26 G C -0.165 174.835 174.900 0.166 0.000 0.977 26 G CA 0.683 45.814 45.100 0.051 0.000 0.652 26 G HN 1.977 nan 8.290 nan 0.000 0.531 27 F N -2.868 117.031 119.950 -0.085 0.000 2.817 27 F HA 0.679 5.206 4.527 0.000 0.000 0.317 27 F C -0.163 175.650 175.800 0.021 0.000 1.168 27 F CA -0.805 57.153 58.000 -0.069 0.000 0.911 27 F CB 0.502 39.382 39.000 -0.201 0.000 1.337 27 F HN -0.006 nan 8.300 nan 0.000 0.464 28 T N 3.005 117.618 114.554 0.099 0.000 3.185 28 T HA 0.104 4.454 4.350 0.000 0.000 0.287 28 T C 0.618 175.373 174.700 0.092 0.000 1.051 28 T CA -0.059 62.074 62.100 0.055 0.000 1.051 28 T CB -0.420 68.533 68.868 0.141 0.000 1.034 28 T HN 0.575 nan 8.240 nan 0.000 0.685 29 F N 3.752 123.468 119.950 -0.391 0.000 2.091 29 F HA -0.220 4.307 4.527 0.000 0.000 0.299 29 F C 2.307 178.122 175.800 0.024 0.000 1.103 29 F CA 1.694 59.529 58.000 -0.276 0.000 1.228 29 F CB 0.051 38.836 39.000 -0.359 0.000 0.984 29 F HN 0.520 nan 8.300 nan 0.000 0.477 30 E N 0.144 120.372 120.200 0.046 0.000 2.396 30 E HA -0.230 4.120 4.350 0.000 0.000 0.200 30 E C 1.587 178.152 176.600 -0.058 0.000 1.023 30 E CA 1.441 57.831 56.400 -0.018 0.000 0.857 30 E CB -0.862 28.871 29.700 0.054 0.000 0.775 30 E HN 0.643 nan 8.360 nan 0.000 0.525 31 E N -0.549 119.638 120.200 -0.021 0.000 2.400 31 E HA 0.045 4.395 4.350 0.000 0.000 0.195 31 E C -0.357 176.023 176.600 -0.366 0.000 1.012 31 E CA 0.047 56.351 56.400 -0.161 0.000 0.875 31 E CB 0.241 29.843 29.700 -0.162 0.000 0.859 31 E HN 0.209 nan 8.360 nan 0.000 0.498 32 Y N 0.407 120.585 120.300 -0.202 0.000 2.341 32 Y HA 0.417 4.967 4.550 0.000 0.000 0.337 32 Y C 0.234 175.986 175.900 -0.246 0.000 1.014 32 Y CA -1.042 56.931 58.100 -0.211 0.000 1.111 32 Y CB 1.354 39.797 38.460 -0.028 0.000 1.194 32 Y HN -0.130 nan 8.280 nan 0.000 0.462 33 A N 4.951 127.709 122.820 -0.104 0.000 2.531 33 A HA 0.423 4.743 4.320 0.000 0.000 0.236 33 A C -0.228 177.361 177.584 0.008 0.000 1.062 33 A CA 0.039 52.047 52.037 -0.048 0.000 0.760 33 A CB 0.049 19.030 19.000 -0.033 0.000 0.995 33 A HN 0.667 nan 8.150 nan 0.000 0.501 34 M N 1.217 120.820 119.600 0.005 0.000 2.644 34 M HA 0.588 5.068 4.480 0.000 0.000 0.304 34 M C -0.899 175.441 176.300 0.066 0.000 1.215 34 M CA -0.271 55.044 55.300 0.026 0.000 0.871 34 M CB 1.484 34.084 32.600 0.000 0.000 1.740 34 M HN 0.568 nan 8.290 nan 0.000 0.464 35 L N -0.081 121.164 121.223 0.037 0.000 2.370 35 L HA 0.590 4.930 4.340 0.000 0.000 0.266 35 L C -1.595 175.254 176.870 -0.036 0.000 1.002 35 L CA -0.640 54.282 54.840 0.137 0.000 0.818 35 L CB 2.251 44.471 42.059 0.269 0.000 1.325 35 L HN 0.642 nan 8.230 nan 0.000 0.418 36 W N 1.724 123.117 121.300 0.156 0.000 2.529 36 W HA 0.718 5.378 4.660 0.000 0.000 0.321 36 W C -0.682 175.871 176.519 0.056 0.000 1.047 36 W CA -0.500 56.928 57.345 0.138 0.000 1.216 36 W CB 1.985 31.534 29.460 0.149 0.000 1.357 36 W HN 0.040 nan 8.180 nan 0.000 0.489 37 V N 3.697 123.827 119.914 0.360 0.000 3.040 37 V HA 0.673 4.793 4.120 0.000 0.000 0.312 37 V C -0.357 175.820 176.094 0.139 0.000 1.115 37 V CA -1.371 61.037 62.300 0.180 0.000 0.998 37 V CB 2.241 34.124 31.823 0.101 0.000 1.042 37 V HN 0.590 nan 8.190 nan 0.000 0.433 38 R N 1.993 122.464 120.500 -0.047 0.000 2.774 38 R HA 0.725 5.066 4.340 0.000 0.000 0.272 38 R C -1.461 174.755 176.300 -0.139 0.000 1.000 38 R CA -0.881 55.062 56.100 -0.262 0.000 0.906 38 R CB 2.341 32.156 30.300 -0.809 0.000 1.227 38 R HN 0.654 nan 8.270 nan 0.000 0.468 39 Q N 2.085 121.813 119.800 -0.121 0.000 2.337 39 Q HA 0.493 4.833 4.340 0.000 0.000 0.264 39 Q C -1.538 174.421 176.000 -0.069 0.000 1.007 39 Q CA -0.531 55.246 55.803 -0.043 0.000 0.727 39 Q CB 2.093 30.879 28.738 0.080 0.000 1.256 39 Q HN 0.806 nan 8.270 nan 0.000 0.467 40 A N 4.784 127.563 122.820 -0.069 0.000 2.279 40 A HA 0.707 5.027 4.320 0.000 0.000 0.303 40 A C -2.406 175.168 177.584 -0.016 0.000 1.108 40 A CA -1.472 50.540 52.037 -0.041 0.000 0.830 40 A CB 0.196 19.173 19.000 -0.038 0.000 1.106 40 A HN 0.593 nan 8.150 nan 0.000 0.493 41 P HA 0.187 nan 4.420 nan 0.000 0.263 41 P C 1.049 178.349 177.300 -0.001 0.000 1.175 41 P CA 2.141 65.243 63.100 0.003 0.000 0.761 41 P CB 0.446 32.150 31.700 0.007 0.000 0.794 42 G N 1.740 110.540 108.800 0.001 0.000 2.205 42 G HA2 -0.269 3.691 3.960 0.000 0.000 0.261 42 G HA3 -0.269 3.691 3.960 0.000 0.000 0.261 42 G C 0.023 174.920 174.900 -0.006 0.000 0.980 42 G CA 0.233 45.332 45.100 -0.001 0.000 0.632 42 G HN 0.567 nan 8.290 nan 0.000 0.533 43 K N 0.069 120.462 120.400 -0.011 0.000 2.340 43 K HA 0.623 4.943 4.320 0.000 0.000 0.244 43 K C 0.955 177.541 176.600 -0.025 0.000 0.973 43 K CA -0.485 55.792 56.287 -0.017 0.000 0.828 43 K CB 1.837 34.325 32.500 -0.020 0.000 1.226 43 K HN 0.253 nan 8.250 nan 0.000 0.437 44 G N 0.798 109.580 108.800 -0.030 0.000 2.525 44 G HA2 0.214 4.174 3.960 0.000 0.000 0.276 44 G HA3 0.214 4.174 3.960 0.000 0.000 0.276 44 G C -0.315 174.547 174.900 -0.063 0.000 1.388 44 G CA -0.773 44.299 45.100 -0.047 0.000 1.050 44 G HN 0.385 nan 8.290 nan 0.000 0.520 45 L N 0.354 121.519 121.223 -0.098 0.000 2.410 45 L HA 0.219 4.559 4.340 0.000 0.000 0.273 45 L C 0.559 177.398 176.870 -0.052 0.000 1.144 45 L CA 0.046 54.815 54.840 -0.118 0.000 0.863 45 L CB 0.889 42.803 42.059 -0.241 0.000 1.140 45 L HN 0.586 nan 8.230 nan 0.000 0.463 46 E N 3.795 123.975 120.200 -0.034 0.000 2.151 46 E HA 0.082 4.432 4.350 0.000 0.000 0.275 46 E C -1.090 175.555 176.600 0.076 0.000 0.936 46 E CA -0.884 55.528 56.400 0.020 0.000 0.777 46 E CB 0.979 30.667 29.700 -0.019 0.000 1.108 46 E HN 0.459 nan 8.360 nan 0.000 0.401 47 W N 5.718 127.011 121.300 -0.013 0.000 2.251 47 W HA 0.126 4.786 4.660 0.000 0.000 0.327 47 W C -0.393 176.165 176.519 0.066 0.000 1.361 47 W CA -0.068 57.296 57.345 0.032 0.000 1.234 47 W CB 0.786 30.260 29.460 0.024 0.000 1.212 47 W HN 0.394 nan 8.180 nan 0.000 0.557 48 V N 4.098 123.580 119.914 -0.720 0.000 2.743 48 V HA 0.163 4.283 4.120 0.000 0.000 0.237 48 V C 0.600 176.070 176.094 -1.040 0.000 1.113 48 V CA 1.305 63.231 62.300 -0.624 0.000 1.141 48 V CB -0.057 31.690 31.823 -0.126 0.000 0.873 48 V HN 0.648 nan 8.190 nan 0.000 0.486 49 S N -1.446 113.671 115.700 -0.972 0.000 2.643 49 S HA 0.804 5.274 4.470 0.000 0.000 0.270 49 S C -0.527 174.074 174.600 0.002 0.000 1.166 49 S CA -0.108 57.711 58.200 -0.635 0.000 0.815 49 S CB 1.877 64.971 63.200 -0.177 0.000 1.139 49 S HN 0.706 nan 8.310 nan 0.000 0.472 50 G N -0.508 108.464 108.800 0.287 0.000 2.704 50 G HA2 0.720 4.680 3.960 0.000 0.000 0.293 50 G HA3 0.720 4.680 3.960 0.000 0.000 0.293 50 G C -2.041 173.033 174.900 0.290 0.000 1.421 50 G CA -0.728 44.615 45.100 0.405 0.000 0.870 50 G HN 0.989 nan 8.290 nan 0.000 0.492 51 I N 0.991 121.693 120.570 0.220 0.000 2.656 51 I HA 0.323 4.493 4.170 0.000 0.000 0.292 51 I C -0.573 175.593 176.117 0.081 0.000 1.144 51 I CA -1.125 60.260 61.300 0.143 0.000 1.038 51 I CB 2.194 40.266 38.000 0.121 0.000 1.244 51 I HN 0.730 nan 8.210 nan 0.000 0.420 52 N N 6.074 124.789 118.700 0.026 0.000 2.326 52 N HA 0.140 4.880 4.740 0.000 0.000 0.239 52 N C 0.796 176.254 175.510 -0.087 0.000 1.301 52 N CA 0.335 53.358 53.050 -0.045 0.000 0.909 52 N CB 0.607 38.996 38.487 -0.163 0.000 1.156 52 N HN 0.668 nan 8.380 nan 0.000 0.462 53 A N 0.780 123.547 122.820 -0.087 0.000 1.883 53 A HA -0.189 4.131 4.320 0.000 0.000 0.217 53 A C 2.244 179.791 177.584 -0.061 0.000 1.186 53 A CA 1.503 53.472 52.037 -0.114 0.000 0.624 53 A CB -0.601 18.333 19.000 -0.111 0.000 0.822 53 A HN 0.759 nan 8.150 nan 0.000 0.444 54 R N -2.113 118.393 120.500 0.011 0.000 2.115 54 R HA 0.124 4.464 4.340 0.000 0.000 0.226 54 R C 1.447 177.821 176.300 0.124 0.000 1.100 54 R CA 0.822 56.996 56.100 0.123 0.000 0.980 54 R CB -0.146 30.356 30.300 0.336 0.000 0.875 54 R HN 0.782 nan 8.270 nan 0.000 0.445 55 G N -0.140 108.678 108.800 0.030 0.000 2.168 55 G HA2 -0.272 3.688 3.960 0.000 0.000 0.197 55 G HA3 -0.272 3.688 3.960 0.000 0.000 0.197 55 G C 0.491 175.446 174.900 0.092 0.000 0.997 55 G CA 0.231 45.370 45.100 0.064 0.000 0.658 55 G HN 0.525 nan 8.290 nan 0.000 0.513 56 Y N -0.039 120.297 120.300 0.060 0.000 2.503 56 Y HA 0.572 5.122 4.550 0.000 0.000 0.278 56 Y C 0.835 176.749 175.900 0.024 0.000 1.111 56 Y CA 0.380 58.507 58.100 0.045 0.000 1.270 56 Y CB 0.044 38.526 38.460 0.037 0.000 1.063 56 Y HN 0.129 nan 8.280 nan 0.000 0.548 57 T N 2.303 116.619 114.554 -0.397 0.000 2.807 57 T HA 0.552 4.902 4.350 0.000 0.000 0.279 57 T C -0.343 174.204 174.700 -0.254 0.000 0.993 57 T CA -0.390 61.528 62.100 -0.303 0.000 0.970 57 T CB 1.663 70.306 68.868 -0.375 0.000 0.950 57 T HN 0.378 nan 8.240 nan 0.000 0.441 58 T N 0.393 114.740 114.554 -0.345 0.000 2.906 58 T HA 0.776 5.126 4.350 0.000 0.000 0.295 58 T C -1.560 172.804 174.700 -0.561 0.000 1.061 58 T CA -0.822 61.101 62.100 -0.295 0.000 1.000 58 T CB 1.224 70.002 68.868 -0.149 0.000 1.103 58 T HN 0.459 nan 8.240 nan 0.000 0.486 59 Y N -0.432 119.729 120.300 -0.231 0.000 2.553 59 Y HA 0.725 5.275 4.550 0.000 0.000 0.347 59 Y C -1.034 174.710 175.900 -0.260 0.000 1.019 59 Y CA -1.279 56.813 58.100 -0.013 0.000 1.032 59 Y CB 2.082 40.715 38.460 0.289 0.000 1.284 59 Y HN 0.772 nan 8.280 nan 0.000 0.466 60 Y N -0.169 120.405 120.300 0.456 0.000 2.544 60 Y HA 0.675 5.225 4.550 0.000 0.000 0.342 60 Y C -0.119 175.855 175.900 0.123 0.000 1.062 60 Y CA -1.611 56.522 58.100 0.056 0.000 1.023 60 Y CB 1.763 40.241 38.460 0.031 0.000 1.308 60 Y HN 0.762 nan 8.280 nan 0.000 0.457 61 A N 1.164 123.975 122.820 -0.014 0.000 2.386 61 A HA 0.168 4.488 4.320 0.000 0.000 0.248 61 A C 0.632 178.274 177.584 0.096 0.000 1.082 61 A CA -0.157 51.970 52.037 0.150 0.000 0.789 61 A CB 0.202 19.205 19.000 0.005 0.000 1.025 61 A HN 0.889 nan 8.150 nan 0.000 0.490 62 D N 0.973 121.437 120.400 0.108 0.000 2.117 62 D HA -0.141 4.499 4.640 0.000 0.000 0.197 62 D C 2.277 178.566 176.300 -0.018 0.000 0.987 62 D CA 2.025 56.057 54.000 0.053 0.000 0.829 62 D CB -0.321 40.515 40.800 0.060 0.000 0.961 62 D HN 0.684 nan 8.370 nan 0.000 0.460 63 S N -0.289 115.390 115.700 -0.035 0.000 2.493 63 S HA -0.088 4.382 4.470 0.000 0.000 0.243 63 S C 1.690 176.185 174.600 -0.175 0.000 0.991 63 S CA 0.501 58.652 58.200 -0.081 0.000 0.957 63 S CB 0.121 63.278 63.200 -0.070 0.000 0.756 63 S HN 0.128 nan 8.310 nan 0.000 0.521 64 V N 0.004 119.779 119.914 -0.230 0.000 3.398 64 V HA 0.331 4.451 4.120 0.000 0.000 0.298 64 V C 0.464 176.368 176.094 -0.318 0.000 1.496 64 V CA -0.471 61.562 62.300 -0.446 0.000 1.044 64 V CB 0.183 31.564 31.823 -0.736 0.000 0.880 64 V HN 0.395 nan 8.190 nan 0.000 0.443 65 K N 0.724 121.019 120.400 -0.175 0.000 2.436 65 K HA 0.280 4.600 4.320 0.000 0.000 0.275 65 K C 1.098 177.584 176.600 -0.191 0.000 0.999 65 K CA 1.026 57.205 56.287 -0.179 0.000 0.980 65 K CB 0.518 32.995 32.500 -0.039 0.000 0.919 65 K HN 0.549 nan 8.250 nan 0.000 0.484 66 G N 2.979 111.616 108.800 -0.271 0.000 2.179 66 G HA2 -0.299 3.661 3.960 0.000 0.000 0.257 66 G HA3 -0.299 3.661 3.960 0.000 0.000 0.257 66 G C 0.570 175.402 174.900 -0.114 0.000 1.010 66 G CA 0.918 45.916 45.100 -0.169 0.000 0.736 66 G HN 0.810 nan 8.290 nan 0.000 0.513 67 R N -2.130 118.306 120.500 -0.107 0.000 2.716 67 R HA 0.397 4.737 4.340 0.000 0.000 0.186 67 R C 0.043 176.481 176.300 0.231 0.000 0.830 67 R CA -0.148 55.988 56.100 0.060 0.000 1.059 67 R CB 0.391 30.752 30.300 0.102 0.000 1.531 67 R HN 0.146 nan 8.270 nan 0.000 0.633 68 F N 1.119 120.942 119.950 -0.211 0.000 2.397 68 F HA 0.446 4.973 4.527 0.000 0.000 0.331 68 F C -0.097 175.621 175.800 -0.138 0.000 1.090 68 F CA -0.429 57.486 58.000 -0.141 0.000 1.065 68 F CB 2.032 41.000 39.000 -0.053 0.000 1.184 68 F HN -0.223 nan 8.300 nan 0.000 0.499 69 T N 4.298 118.941 114.554 0.150 0.000 2.847 69 T HA 0.439 4.789 4.350 0.000 0.000 0.291 69 T C -0.407 174.456 174.700 0.270 0.000 0.998 69 T CA -0.378 61.855 62.100 0.221 0.000 0.967 69 T CB 1.024 69.945 68.868 0.089 0.000 0.954 69 T HN 0.463 nan 8.240 nan 0.000 0.441 70 I N 3.631 124.448 120.570 0.411 0.000 2.499 70 I HA 0.682 4.852 4.170 0.000 0.000 0.296 70 I C 0.053 176.350 176.117 0.300 0.000 0.992 70 I CA 0.273 61.776 61.300 0.338 0.000 1.297 70 I CB 0.756 38.943 38.000 0.311 0.000 1.410 70 I HN 0.810 nan 8.210 nan 0.000 0.507 71 S N 6.538 122.453 115.700 0.359 0.000 2.611 71 S HA 0.683 5.153 4.470 0.000 0.000 0.268 71 S C -1.156 173.717 174.600 0.454 0.000 1.156 71 S CA -1.119 57.283 58.200 0.337 0.000 0.817 71 S CB 1.892 65.252 63.200 0.267 0.000 1.122 71 S HN 0.893 nan 8.310 nan 0.000 0.466 72 R N -0.016 120.731 120.500 0.411 0.000 2.707 72 R HA 0.715 5.055 4.340 0.000 0.000 0.272 72 R C -2.282 174.275 176.300 0.428 0.000 1.011 72 R CA -0.702 55.667 56.100 0.448 0.000 0.893 72 R CB 1.555 32.082 30.300 0.378 0.000 1.233 72 R HN 0.584 nan 8.270 nan 0.000 0.464 73 D N 1.191 121.854 120.400 0.438 0.000 2.446 73 D HA 0.229 4.869 4.640 0.000 0.000 0.251 73 D C -0.266 176.190 176.300 0.259 0.000 1.137 73 D CA -0.569 53.624 54.000 0.323 0.000 0.890 73 D CB 1.082 42.089 40.800 0.346 0.000 1.071 73 D HN 0.516 nan 8.370 nan 0.000 0.528 74 N N 0.974 119.842 118.700 0.280 0.000 2.289 74 N HA -0.161 4.579 4.740 0.000 0.000 0.184 74 N C 1.759 177.364 175.510 0.159 0.000 1.016 74 N CA 1.040 54.272 53.050 0.304 0.000 0.872 74 N CB 0.035 38.661 38.487 0.231 0.000 0.973 74 N HN 0.523 nan 8.380 nan 0.000 0.433 75 S N -0.051 115.715 115.700 0.111 0.000 2.423 75 S HA -0.065 4.405 4.470 0.000 0.000 0.231 75 S C 1.659 176.272 174.600 0.023 0.000 1.014 75 S CA 0.908 59.144 58.200 0.061 0.000 0.965 75 S CB -0.018 63.217 63.200 0.058 0.000 0.785 75 S HN 0.214 nan 8.310 nan 0.000 0.495 76 K N 0.960 121.370 120.400 0.018 0.000 2.372 76 K HA 0.266 4.587 4.320 0.000 0.000 0.200 76 K C -0.392 176.098 176.600 -0.183 0.000 1.022 76 K CA -0.067 56.197 56.287 -0.040 0.000 1.125 76 K CB -0.338 32.178 32.500 0.026 0.000 0.855 76 K HN 0.477 nan 8.250 nan 0.000 0.524 77 N N 0.967 119.506 118.700 -0.267 0.000 2.714 77 N HA -0.160 4.580 4.740 0.000 0.000 0.252 77 N C -1.460 173.418 175.510 -1.055 0.000 1.014 77 N CA 0.819 53.431 53.050 -0.730 0.000 0.735 77 N CB -0.654 37.528 38.487 -0.508 0.000 0.924 77 N HN 0.115 nan 8.380 nan 0.000 0.540 78 T N 0.452 114.498 114.554 -0.847 0.000 2.916 78 T HA 0.541 4.892 4.350 0.000 0.000 0.298 78 T C -0.684 173.707 174.700 -0.515 0.000 1.031 78 T CA -0.622 61.072 62.100 -0.676 0.000 0.993 78 T CB 2.316 70.884 68.868 -0.500 0.000 1.045 78 T HN 0.153 nan 8.240 nan 0.000 0.454 79 L N 3.123 124.122 121.223 -0.374 0.000 2.331 79 L HA 0.754 5.094 4.340 0.000 0.000 0.275 79 L C -1.706 175.091 176.870 -0.122 0.000 1.022 79 L CA -0.486 54.337 54.840 -0.029 0.000 0.812 79 L CB 0.790 42.914 42.059 0.108 0.000 1.257 79 L HN 0.668 nan 8.230 nan 0.000 0.435 80 Y N 4.089 124.686 120.300 0.495 0.000 2.570 80 Y HA 0.719 5.269 4.550 0.000 0.000 0.345 80 Y C -1.010 175.092 175.900 0.337 0.000 1.014 80 Y CA -0.970 57.362 58.100 0.386 0.000 1.063 80 Y CB 1.953 40.521 38.460 0.180 0.000 1.272 80 Y HN 0.472 nan 8.280 nan 0.000 0.477 81 L N 2.457 123.703 121.223 0.039 0.000 2.482 81 L HA 0.464 4.804 4.340 0.000 0.000 0.269 81 L C -1.271 175.393 176.870 -0.343 0.000 0.967 81 L CA -0.731 53.898 54.840 -0.352 0.000 0.851 81 L CB 1.768 43.072 42.059 -1.259 0.000 1.242 81 L HN 0.665 nan 8.230 nan 0.000 0.404 82 Q N 5.002 124.670 119.800 -0.220 0.000 2.377 82 Q HA 0.520 4.860 4.340 0.000 0.000 0.249 82 Q C -1.248 174.468 176.000 -0.474 0.000 1.005 82 Q CA 0.282 55.923 55.803 -0.269 0.000 0.912 82 Q CB 0.824 29.482 28.738 -0.133 0.000 1.223 82 Q HN 0.656 nan 8.270 nan 0.000 0.459 83 M N 3.912 123.097 119.600 -0.691 0.000 2.080 83 M HA 0.362 4.842 4.480 0.000 0.000 0.350 83 M C -0.586 175.411 176.300 -0.505 0.000 1.143 83 M CA -0.064 54.595 55.300 -1.068 0.000 1.064 83 M CB 0.675 32.478 32.600 -1.328 0.000 1.429 83 M HN 0.521 nan 8.290 nan 0.000 0.418 84 N N 0.379 118.904 118.700 -0.293 0.000 2.485 84 N HA 0.375 5.115 4.740 0.000 0.000 0.280 84 N C -0.046 175.441 175.510 -0.038 0.000 1.205 84 N CA -0.527 52.445 53.050 -0.131 0.000 0.959 84 N CB 1.309 39.744 38.487 -0.087 0.000 1.206 84 N HN 0.711 nan 8.380 nan 0.000 0.545 85 S N -0.261 115.422 115.700 -0.029 0.000 3.410 85 S HA -0.224 4.246 4.470 0.000 0.000 0.369 85 S C 0.009 174.629 174.600 0.032 0.000 0.961 85 S CA 0.100 58.300 58.200 0.001 0.000 1.248 85 S CB -2.053 61.154 63.200 0.011 0.000 0.914 85 S HN 0.430 nan 8.310 nan 0.000 0.497 86 L N 0.299 121.527 121.223 0.009 0.000 2.529 86 L HA 0.255 4.595 4.340 0.000 0.000 0.287 86 L C 1.137 178.038 176.870 0.052 0.000 1.241 86 L CA 0.431 55.296 54.840 0.042 0.000 0.857 86 L CB 0.205 42.251 42.059 -0.022 0.000 1.113 86 L HN 0.519 nan 8.230 nan 0.000 0.504 87 R N 0.055 120.604 120.500 0.082 0.000 2.873 87 R HA 0.282 4.622 4.340 0.000 0.000 0.264 87 R C 0.844 177.175 176.300 0.052 0.000 1.026 87 R CA -0.412 55.721 56.100 0.055 0.000 1.002 87 R CB 1.696 32.026 30.300 0.051 0.000 1.174 87 R HN 0.564 nan 8.270 nan 0.000 0.488 88 T N 0.718 115.292 114.554 0.034 0.000 2.833 88 T HA -0.107 4.243 4.350 0.000 0.000 0.269 88 T C 0.539 175.262 174.700 0.038 0.000 1.054 88 T CA 1.549 63.668 62.100 0.031 0.000 1.135 88 T CB -0.061 68.818 68.868 0.019 0.000 0.869 88 T HN 0.555 nan 8.240 nan 0.000 0.466 89 E N 0.872 121.092 120.200 0.034 0.000 2.401 89 E HA -0.102 4.248 4.350 0.000 0.000 0.199 89 E C 1.131 177.759 176.600 0.047 0.000 1.023 89 E CA 0.697 57.114 56.400 0.027 0.000 0.859 89 E CB 0.007 29.714 29.700 0.011 0.000 0.780 89 E HN 0.467 nan 8.360 nan 0.000 0.523 90 D N 0.597 121.053 120.400 0.093 0.000 2.360 90 D HA -0.002 4.638 4.640 0.000 0.000 0.210 90 D C 0.075 176.506 176.300 0.218 0.000 1.047 90 D CA 0.326 54.437 54.000 0.185 0.000 0.854 90 D CB 0.250 41.222 40.800 0.286 0.000 0.936 90 D HN -0.044 nan 8.370 nan 0.000 0.514 91 T N 1.624 116.255 114.554 0.128 0.000 2.831 91 T HA 0.426 4.776 4.350 0.000 0.000 0.291 91 T C 0.280 175.037 174.700 0.094 0.000 0.981 91 T CA 0.129 62.298 62.100 0.115 0.000 1.174 91 T CB 0.761 69.665 68.868 0.061 0.000 0.929 91 T HN 0.181 nan 8.240 nan 0.000 0.532 92 A N 2.975 125.871 122.820 0.127 0.000 2.490 92 A HA 0.563 4.883 4.320 0.000 0.000 0.292 92 A C -1.166 176.434 177.584 0.027 0.000 1.047 92 A CA -0.873 51.166 52.037 0.004 0.000 0.632 92 A CB 0.700 19.590 19.000 -0.183 0.000 1.323 92 A HN 0.561 nan 8.150 nan 0.000 0.448 93 V N 1.292 121.149 119.914 -0.095 0.000 2.406 93 V HA 0.418 4.538 4.120 0.000 0.000 0.272 93 V C -0.994 174.866 176.094 -0.390 0.000 1.043 93 V CA 0.021 62.214 62.300 -0.180 0.000 0.915 93 V CB 0.247 31.938 31.823 -0.219 0.000 0.988 93 V HN 0.627 nan 8.190 nan 0.000 0.466 94 Y N 4.541 124.645 120.300 -0.327 0.000 2.330 94 Y HA 0.605 5.155 4.550 0.000 0.000 0.336 94 Y C -0.269 175.508 175.900 -0.205 0.000 1.036 94 Y CA -0.576 57.435 58.100 -0.147 0.000 1.125 94 Y CB 1.262 39.721 38.460 -0.001 0.000 1.194 94 Y HN 0.540 nan 8.280 nan 0.000 0.469 95 Y N 1.231 121.762 120.300 0.385 0.000 2.409 95 Y HA 0.426 4.976 4.550 0.000 0.000 0.343 95 Y C -0.122 175.913 175.900 0.226 0.000 0.973 95 Y CA -1.218 57.052 58.100 0.283 0.000 1.064 95 Y CB 1.406 39.926 38.460 0.099 0.000 1.207 95 Y HN 0.633 nan 8.280 nan 0.000 0.452 96 c N 3.267 121.930 118.600 0.105 0.000 2.514 96 c HA 0.871 5.441 4.570 0.000 0.000 0.392 96 c C 0.150 174.260 174.090 0.033 0.000 1.294 96 c CA -0.227 55.898 56.329 -0.341 0.000 1.957 96 c CB -1.551 40.693 42.510 -0.442 0.000 2.541 96 c HN 0.850 nan 8.230 nan 0.000 0.569 97 A N 6.025 128.858 122.820 0.021 0.000 2.374 97 A HA 0.639 4.959 4.320 0.000 0.000 0.305 97 A C -0.774 176.865 177.584 0.091 0.000 1.053 97 A CA -0.601 51.544 52.037 0.180 0.000 0.726 97 A CB 0.780 19.972 19.000 0.320 0.000 1.229 97 A HN 0.932 nan 8.150 nan 0.000 0.431 98 K N 3.730 124.150 120.400 0.035 0.000 2.253 98 K HA 0.483 4.803 4.320 0.000 0.000 0.277 98 K C -2.708 173.875 176.600 -0.028 0.000 1.053 98 K CA -1.902 54.312 56.287 -0.122 0.000 0.892 98 K CB 0.961 33.119 32.500 -0.571 0.000 1.102 98 K HN 0.391 nan 8.250 nan 0.000 0.469 99 P HA -0.011 nan 4.420 nan 0.000 0.279 99 P C 0.698 178.067 177.300 0.114 0.000 1.239 99 P CA -0.457 62.685 63.100 0.070 0.000 0.789 99 P CB 0.296 32.001 31.700 0.007 0.000 0.933 100 W N 2.982 124.363 121.300 0.134 0.000 2.374 100 W HA -0.125 4.535 4.660 0.000 0.000 0.288 100 W C -0.510 176.141 176.519 0.221 0.000 1.218 100 W CA 0.467 57.899 57.345 0.145 0.000 1.245 100 W CB -1.259 28.267 29.460 0.109 0.000 1.126 100 W HN 0.240 nan 8.180 nan 0.000 0.545 101 Y N 4.280 124.022 120.300 -0.930 0.000 2.367 101 Y HA 0.293 4.843 4.550 0.000 0.000 0.342 101 Y C -1.539 174.067 175.900 -0.489 0.000 0.979 101 Y CA -3.098 54.424 58.100 -0.963 0.000 1.161 101 Y CB 0.914 38.515 38.460 -1.431 0.000 1.155 101 Y HN -0.325 nan 8.280 nan 0.000 0.503 102 P HA -0.170 nan 4.420 nan 0.000 0.220 102 P C 0.317 177.025 177.300 -0.987 0.000 1.144 102 P CA 1.755 64.169 63.100 -1.142 0.000 0.800 102 P CB 0.002 30.722 31.700 -1.633 0.000 0.772 103 F N -3.320 116.309 119.950 -0.536 0.000 2.653 103 F HA 0.289 4.816 4.527 0.000 0.000 0.304 103 F C 1.055 176.794 175.800 -0.103 0.000 1.092 103 F CA -0.590 57.256 58.000 -0.257 0.000 1.279 103 F CB -0.187 38.688 39.000 -0.208 0.000 1.044 103 F HN -0.182 nan 8.300 nan 0.000 0.564 104 M N 1.412 121.029 119.600 0.028 0.000 2.201 104 M HA 0.443 4.923 4.480 0.000 0.000 0.345 104 M C 0.461 176.708 176.300 -0.088 0.000 1.352 104 M CA -0.384 54.895 55.300 -0.034 0.000 1.218 104 M CB 0.465 33.016 32.600 -0.082 0.000 1.512 104 M HN 0.093 nan 8.290 nan 0.000 0.447 105 A N 2.480 125.200 122.820 -0.167 0.000 2.419 105 A HA 0.233 4.553 4.320 0.000 0.000 0.233 105 A C 1.327 178.757 177.584 -0.256 0.000 1.217 105 A CA 0.495 52.465 52.037 -0.112 0.000 0.944 105 A CB -0.111 18.894 19.000 0.009 0.000 1.025 105 A HN 0.807 nan 8.150 nan 0.000 0.524 106 S N -0.939 114.404 115.700 -0.596 0.000 2.540 106 S HA 0.367 4.837 4.470 0.000 0.000 0.218 106 S C 0.274 174.075 174.600 -1.332 0.000 0.977 106 S CA 0.036 57.695 58.200 -0.901 0.000 0.918 106 S CB 0.092 62.748 63.200 -0.906 0.000 0.806 106 S HN 0.416 nan 8.310 nan 0.000 0.496 107 K N -0.476 119.347 120.400 -0.961 0.000 2.639 107 K HA 0.447 4.767 4.320 0.000 0.000 0.279 107 K C -0.500 175.900 176.600 -0.333 0.000 0.976 107 K CA -0.345 55.400 56.287 -0.903 0.000 0.861 107 K CB 1.057 33.205 32.500 -0.587 0.000 1.436 107 K HN 0.179 nan 8.250 nan 0.000 0.400 108 G N 0.380 109.106 108.800 -0.123 0.000 2.543 108 G HA2 0.587 4.547 3.960 0.000 0.000 0.290 108 G HA3 0.587 4.547 3.960 0.000 0.000 0.290 108 G C -0.727 174.215 174.900 0.070 0.000 1.310 108 G CA -0.101 45.043 45.100 0.073 0.000 1.025 108 G HN 0.690 nan 8.290 nan 0.000 0.502 109 S N -2.340 113.458 115.700 0.164 0.000 2.587 109 S HA 0.265 4.735 4.470 0.000 0.000 0.269 109 S C 0.589 175.280 174.600 0.153 0.000 1.154 109 S CA 0.246 58.534 58.200 0.147 0.000 0.824 109 S CB 1.542 64.907 63.200 0.274 0.000 1.118 109 S HN 0.841 nan 8.310 nan 0.000 0.462 110 E N 0.641 120.777 120.200 -0.106 0.000 2.338 110 E HA -0.055 4.295 4.350 0.000 0.000 0.197 110 E C 0.493 176.882 176.600 -0.352 0.000 1.007 110 E CA 0.932 57.203 56.400 -0.214 0.000 0.849 110 E CB -0.598 28.801 29.700 -0.503 0.000 0.774 110 E HN 0.726 nan 8.360 nan 0.000 0.506 111 F N 1.628 121.593 119.950 0.024 0.000 2.765 111 F HA 0.183 4.710 4.527 0.000 0.000 0.302 111 F C 0.447 176.139 175.800 -0.180 0.000 1.111 111 F CA -0.693 57.227 58.000 -0.133 0.000 1.359 111 F CB 0.270 39.147 39.000 -0.206 0.000 1.097 111 F HN -0.197 nan 8.300 nan 0.000 0.577 112 D N -0.269 120.154 120.400 0.038 0.000 2.339 112 D HA 0.030 4.670 4.640 0.000 0.000 0.245 112 D C -0.494 175.489 176.300 -0.529 0.000 1.115 112 D CA 0.150 54.133 54.000 -0.028 0.000 0.917 112 D CB 0.579 41.543 40.800 0.273 0.000 1.192 112 D HN 0.051 nan 8.370 nan 0.000 0.428 113 Y N 0.170 120.294 120.300 -0.292 0.000 2.299 113 Y HA 0.360 4.910 4.550 0.000 0.000 0.326 113 Y C 0.144 175.912 175.900 -0.219 0.000 1.164 113 Y CA -0.484 57.356 58.100 -0.433 0.000 1.234 113 Y CB 0.764 39.027 38.460 -0.329 0.000 1.219 113 Y HN 0.362 nan 8.280 nan 0.000 0.497 114 W N 0.653 122.003 121.300 0.084 0.000 2.975 114 W HA 0.840 5.500 4.660 0.000 0.000 0.342 114 W C -0.330 176.245 176.519 0.094 0.000 1.168 114 W CA -1.847 55.531 57.345 0.055 0.000 1.141 114 W CB 0.197 29.635 29.460 -0.037 0.000 1.445 114 W HN 0.699 nan 8.180 nan 0.000 0.560 115 G N -0.204 108.845 108.800 0.416 0.000 2.510 115 G HA2 0.260 4.220 3.960 0.000 0.000 0.280 115 G HA3 0.260 4.220 3.960 0.000 0.000 0.280 115 G C 0.068 175.232 174.900 0.439 0.000 1.386 115 G CA -0.713 44.581 45.100 0.322 0.000 1.047 115 G HN 0.678 nan 8.290 nan 0.000 0.527 116 Q N -0.624 119.375 119.800 0.332 0.000 2.432 116 Q HA 0.268 4.608 4.340 0.000 0.000 0.205 116 Q C 1.171 177.408 176.000 0.395 0.000 0.945 116 Q CA 0.562 56.570 55.803 0.342 0.000 0.924 116 Q CB 0.212 29.071 28.738 0.203 0.000 1.016 116 Q HN 0.965 nan 8.270 nan 0.000 0.503 117 G N 0.561 109.547 108.800 0.310 0.000 2.707 117 G HA2 -0.183 3.777 3.960 0.000 0.000 0.686 117 G HA3 -0.183 3.777 3.960 0.000 0.000 0.686 117 G C -0.800 174.094 174.900 -0.009 0.000 1.315 117 G CA -0.315 44.761 45.100 -0.039 0.000 0.832 117 G HN 0.070 nan 8.290 nan 0.000 0.573 118 T N -0.228 114.297 114.554 -0.050 0.000 2.893 118 T HA 0.641 4.991 4.350 0.000 0.000 0.293 118 T C -0.174 174.531 174.700 0.008 0.000 1.027 118 T CA -0.556 61.551 62.100 0.013 0.000 0.988 118 T CB 1.054 69.954 68.868 0.052 0.000 1.043 118 T HN 0.791 nan 8.240 nan 0.000 0.461 119 L N 4.565 125.796 121.223 0.012 0.000 2.275 119 L HA 0.650 4.990 4.340 0.000 0.000 0.288 119 L C -0.573 176.315 176.870 0.029 0.000 1.046 119 L CA -0.768 54.089 54.840 0.028 0.000 0.805 119 L CB 1.575 43.645 42.059 0.019 0.000 1.193 119 L HN 0.395 nan 8.230 nan 0.000 0.426 120 V N 2.601 122.561 119.914 0.077 0.000 2.495 120 V HA 0.474 4.594 4.120 0.000 0.000 0.298 120 V C -0.141 175.985 176.094 0.052 0.000 1.031 120 V CA -0.420 61.899 62.300 0.031 0.000 0.871 120 V CB 2.038 33.862 31.823 0.001 0.000 0.988 120 V HN 0.739 nan 8.190 nan 0.000 0.432 121 T N 4.203 118.766 114.554 0.014 0.000 2.840 121 T HA 0.555 4.906 4.350 0.000 0.000 0.287 121 T C -0.597 174.107 174.700 0.007 0.000 0.991 121 T CA -0.425 61.686 62.100 0.019 0.000 0.964 121 T CB 1.533 70.407 68.868 0.011 0.000 0.954 121 T HN 0.323 nan 8.240 nan 0.000 0.438 122 V N 3.755 123.681 119.914 0.019 0.000 2.378 122 V HA 0.852 4.972 4.120 0.000 0.000 0.288 122 V C 0.019 176.120 176.094 0.011 0.000 1.016 122 V CA -0.524 61.783 62.300 0.012 0.000 0.840 122 V CB 0.780 32.617 31.823 0.024 0.000 0.994 122 V HN 1.131 nan 8.190 nan 0.000 0.431 123 S N 0.000 115.702 115.700 0.003 0.000 2.498 123 S HA 0.000 4.470 4.470 0.000 0.000 0.327 123 S CA 0.000 58.202 58.200 0.003 0.000 1.107 123 S CB 0.000 63.203 63.200 0.005 0.000 0.593 123 S HN 0.000 nan 8.310 nan 0.000 0.517