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 1jpy_1_A DATA FIRST_RESID 8 DATA SEQUENCE HTFFQKPESC PPVPGGSMKL DIGIINENQR VSMSRNIESR STSPWNYTVT DATA SEQUENCE WDPNRYPSEV VQAQcRNLGc INAQGKEDIS MNSVPIQQET LVVRRKHQGC DATA SEQUENCE SVSFQLEKVL VTVGcTcVTP V 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 8 H HA 0.000 nan 4.556 nan 0.000 0.296 8 H C 0.000 175.458 175.328 0.217 0.000 0.993 8 H CA 0.000 56.193 56.048 0.241 0.000 1.023 8 H CB 0.000 29.887 29.762 0.207 0.000 1.292 9 T N 0.344 115.041 114.554 0.238 0.000 3.035 9 T HA -0.059 4.291 4.350 -0.000 0.000 0.268 9 T C 1.464 176.232 174.700 0.113 0.000 1.109 9 T CA 1.039 63.247 62.100 0.181 0.000 1.119 9 T CB -0.318 68.600 68.868 0.084 0.000 0.900 9 T HN 0.315 nan 8.240 nan 0.000 0.503 10 F N 1.282 121.170 119.950 -0.103 0.000 2.250 10 F HA -0.009 4.518 4.527 -0.000 0.000 0.301 10 F C 1.073 176.569 175.800 -0.506 0.000 1.077 10 F CA 0.969 58.759 58.000 -0.349 0.000 1.348 10 F CB -0.339 38.328 39.000 -0.555 0.000 1.040 10 F HN 0.123 nan 8.300 nan 0.000 0.509 11 F N 0.145 120.220 119.950 0.207 0.000 2.765 11 F HA 0.181 4.708 4.527 -0.000 0.000 0.302 11 F C 1.259 177.065 175.800 0.010 0.000 1.111 11 F CA -0.186 57.872 58.000 0.098 0.000 1.359 11 F CB -0.827 38.280 39.000 0.179 0.000 1.097 11 F HN -0.128 nan 8.300 nan 0.000 0.577 12 Q N 0.409 120.255 119.800 0.077 0.000 2.500 12 Q HA 0.260 4.600 4.340 -0.000 0.000 0.215 12 Q C 0.022 176.010 176.000 -0.019 0.000 1.062 12 Q CA 0.154 55.984 55.803 0.045 0.000 0.996 12 Q CB 0.767 29.529 28.738 0.039 0.000 1.239 12 Q HN 0.114 nan 8.270 nan 0.000 0.578 13 K N 0.340 120.736 120.400 -0.007 0.000 2.295 13 K HA 0.475 4.795 4.320 -0.000 0.000 0.239 13 K C -2.465 174.121 176.600 -0.023 0.000 0.991 13 K CA -2.085 54.188 56.287 -0.024 0.000 0.845 13 K CB 1.239 33.735 32.500 -0.006 0.000 1.197 13 K HN 0.357 nan 8.250 nan 0.000 0.441 14 P HA 0.025 nan 4.420 nan 0.000 0.267 14 P C -0.289 177.005 177.300 -0.011 0.000 1.205 14 P CA 0.204 63.290 63.100 -0.022 0.000 0.765 14 P CB 0.583 32.268 31.700 -0.025 0.000 0.828 15 E N 1.218 121.414 120.200 -0.006 0.000 2.147 15 E HA -0.196 4.154 4.350 -0.000 0.000 0.199 15 E C 1.090 177.688 176.600 -0.002 0.000 1.005 15 E CA 1.671 58.070 56.400 -0.001 0.000 0.810 15 E CB -0.289 29.412 29.700 0.002 0.000 0.736 15 E HN 0.537 nan 8.360 nan 0.000 0.460 16 S N -0.099 115.599 115.700 -0.005 0.000 3.054 16 S HA 0.032 4.501 4.470 -0.000 0.000 0.243 16 S C 0.139 174.737 174.600 -0.005 0.000 1.013 16 S CA -0.318 57.880 58.200 -0.005 0.000 1.119 16 S CB -0.779 62.418 63.200 -0.006 0.000 0.838 16 S HN 0.116 nan 8.310 nan 0.000 0.505 17 C N 1.658 120.956 119.300 -0.003 0.000 2.707 17 C HA 0.642 5.102 4.460 -0.000 0.000 0.313 17 C C -2.508 172.482 174.990 0.000 0.000 1.209 17 C CA -1.698 57.318 59.018 -0.003 0.000 1.635 17 C CB 1.295 29.033 27.740 -0.004 0.000 2.206 17 C HN 0.337 nan 8.230 nan 0.000 0.485 18 P HA 0.279 nan 4.420 nan 0.000 0.276 18 P C -2.419 174.883 177.300 0.003 0.000 1.264 18 P CA -0.543 62.557 63.100 0.002 0.000 0.769 18 P CB -0.363 31.337 31.700 0.001 0.000 0.840 19 P HA 0.069 nan 4.420 nan 0.000 0.269 19 P C -0.245 177.059 177.300 0.006 0.000 1.209 19 P CA -0.072 63.032 63.100 0.007 0.000 0.776 19 P CB 0.379 32.083 31.700 0.006 0.000 0.876 20 V N 1.207 121.126 119.914 0.009 0.000 3.302 20 V HA 0.459 4.579 4.120 -0.000 0.000 0.304 20 V C -1.415 174.683 176.094 0.007 0.000 1.209 20 V CA -1.566 60.739 62.300 0.008 0.000 1.032 20 V CB -0.756 31.073 31.823 0.011 0.000 1.219 20 V HN 0.433 nan 8.190 nan 0.000 0.469 21 P HA -0.279 nan 4.420 nan 0.000 0.255 21 P C 0.993 178.294 177.300 0.001 0.000 0.840 21 P CA 2.247 65.348 63.100 0.002 0.000 1.096 21 P CB -0.711 30.992 31.700 0.004 0.000 0.790 22 G N -3.143 105.659 108.800 0.002 0.000 2.659 22 G HA2 0.466 4.426 3.960 -0.000 0.000 0.197 22 G HA3 0.466 4.426 3.960 -0.000 0.000 0.197 22 G C 0.317 175.220 174.900 0.006 0.000 1.099 22 G CA 0.716 45.818 45.100 0.002 0.000 0.759 22 G HN 0.810 nan 8.290 nan 0.000 0.715 23 G N -0.154 108.651 108.800 0.009 0.000 3.391 23 G HA2 0.417 4.377 3.960 -0.000 0.000 0.257 23 G HA3 0.417 4.377 3.960 -0.000 0.000 0.257 23 G C -1.271 173.640 174.900 0.018 0.000 3.853 23 G CA 0.100 45.208 45.100 0.015 0.000 0.453 23 G HN 0.408 nan 8.290 nan 0.000 0.287 24 S N 0.662 116.377 115.700 0.024 0.000 2.548 24 S HA 0.760 5.230 4.470 -0.000 0.000 0.276 24 S C -0.033 174.591 174.600 0.041 0.000 1.129 24 S CA -0.557 57.660 58.200 0.029 0.000 0.931 24 S CB 1.484 64.700 63.200 0.026 0.000 1.068 24 S HN 0.504 nan 8.310 nan 0.000 0.480 25 M N 2.342 121.972 119.600 0.050 0.000 2.494 25 M HA 0.486 4.966 4.480 -0.000 0.000 0.300 25 M C -0.078 176.262 176.300 0.066 0.000 1.189 25 M CA -0.289 55.053 55.300 0.071 0.000 0.982 25 M CB 0.735 33.399 32.600 0.106 0.000 1.534 25 M HN 0.377 nan 8.290 nan 0.000 0.488 26 K N 1.643 122.084 120.400 0.070 0.000 2.281 26 K HA 0.463 4.783 4.320 -0.000 0.000 0.272 26 K C -1.768 174.871 176.600 0.064 0.000 1.048 26 K CA -0.576 55.747 56.287 0.059 0.000 0.898 26 K CB 0.613 33.140 32.500 0.044 0.000 1.128 26 K HN 0.551 nan 8.250 nan 0.000 0.460 27 L N 5.238 126.495 121.223 0.057 0.000 2.264 27 L HA 0.319 4.659 4.340 -0.000 0.000 0.287 27 L C -0.936 175.934 176.870 0.000 0.000 1.039 27 L CA -0.198 54.661 54.840 0.031 0.000 0.829 27 L CB 0.745 42.811 42.059 0.012 0.000 1.211 27 L HN 0.578 nan 8.230 nan 0.000 0.427 28 D N 4.407 124.807 120.400 -0.001 0.000 2.362 28 D HA 0.142 4.782 4.640 -0.000 0.000 0.242 28 D C 0.298 176.568 176.300 -0.050 0.000 1.132 28 D CA 0.177 54.168 54.000 -0.015 0.000 0.907 28 D CB 1.487 42.285 40.800 -0.003 0.000 1.195 28 D HN 0.644 nan 8.370 nan 0.000 0.429 29 I N -0.456 120.085 120.570 -0.048 0.000 2.474 29 I HA 0.433 4.603 4.170 -0.000 0.000 0.287 29 I C 0.336 176.414 176.117 -0.065 0.000 1.048 29 I CA 0.449 61.705 61.300 -0.074 0.000 1.383 29 I CB 0.093 38.061 38.000 -0.053 0.000 1.412 29 I HN 0.509 nan 8.210 nan 0.000 0.531 30 G N 6.515 115.261 108.800 -0.091 0.000 2.592 30 G HA2 0.005 3.965 3.960 -0.000 0.000 0.685 30 G HA3 0.005 3.965 3.960 -0.000 0.000 0.685 30 G C -1.327 173.532 174.900 -0.068 0.000 1.278 30 G CA -0.853 44.206 45.100 -0.068 0.000 0.822 30 G HN 0.732 nan 8.290 nan 0.000 0.652 31 I N 2.052 122.592 120.570 -0.050 0.000 2.355 31 I HA 0.359 4.529 4.170 -0.000 0.000 0.288 31 I C 0.818 176.937 176.117 0.003 0.000 0.999 31 I CA -0.874 60.412 61.300 -0.023 0.000 1.163 31 I CB 1.384 39.383 38.000 -0.001 0.000 1.316 31 I HN 0.427 nan 8.210 nan 0.000 0.454 32 I N 6.876 127.451 120.570 0.009 0.000 2.598 32 I HA -0.019 4.151 4.170 -0.000 0.000 0.284 32 I C 0.770 176.899 176.117 0.020 0.000 1.140 32 I CA 0.547 61.855 61.300 0.015 0.000 1.420 32 I CB -0.235 37.776 38.000 0.018 0.000 1.387 32 I HN 0.762 nan 8.210 nan 0.000 0.553 33 N N 3.277 121.988 118.700 0.018 0.000 2.776 33 N HA -0.219 4.521 4.740 -0.000 0.000 0.250 33 N C 1.186 176.711 175.510 0.025 0.000 1.112 33 N CA 0.766 53.827 53.050 0.019 0.000 0.733 33 N CB -0.699 37.800 38.487 0.018 0.000 1.097 33 N HN 0.807 nan 8.380 nan 0.000 0.558 34 E N 1.425 121.642 120.200 0.029 0.000 2.267 34 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 34 E C 1.277 177.897 176.600 0.033 0.000 0.998 34 E CA 1.675 58.099 56.400 0.041 0.000 0.830 34 E CB 0.045 29.773 29.700 0.047 0.000 0.751 34 E HN 0.630 nan 8.360 nan 0.000 0.491 35 N N 0.260 118.974 118.700 0.024 0.000 2.571 35 N HA -0.114 4.626 4.740 -0.000 0.000 0.189 35 N C -0.069 175.451 175.510 0.017 0.000 1.154 35 N CA 0.364 53.425 53.050 0.019 0.000 0.907 35 N CB -0.087 38.410 38.487 0.015 0.000 0.977 35 N HN 0.203 nan 8.380 nan 0.000 0.449 36 Q N 0.129 119.939 119.800 0.017 0.000 2.260 36 Q HA 0.391 4.731 4.340 -0.000 0.000 0.242 36 Q C -0.386 175.621 176.000 0.011 0.000 0.932 36 Q CA -0.366 55.446 55.803 0.013 0.000 0.891 36 Q CB 1.441 30.187 28.738 0.013 0.000 1.222 36 Q HN 0.132 nan 8.270 nan 0.000 0.453 37 R N 0.960 121.466 120.500 0.009 0.000 2.514 37 R HA 0.250 4.590 4.340 -0.000 0.000 0.296 37 R C -1.049 175.256 176.300 0.009 0.000 1.012 37 R CA -0.596 55.508 56.100 0.007 0.000 0.897 37 R CB 2.063 32.366 30.300 0.005 0.000 1.184 37 R HN 0.563 nan 8.270 nan 0.000 0.440 38 V N 2.574 122.493 119.914 0.009 0.000 2.814 38 V HA 0.054 4.174 4.120 -0.000 0.000 0.307 38 V C -0.376 175.731 176.094 0.021 0.000 1.089 38 V CA 0.954 63.265 62.300 0.017 0.000 1.212 38 V CB 1.389 33.224 31.823 0.020 0.000 0.912 38 V HN 0.730 nan 8.190 nan 0.000 0.497 39 S N 7.383 123.100 115.700 0.028 0.000 2.779 39 S HA 0.716 5.186 4.470 -0.000 0.000 0.293 39 S C -0.665 173.959 174.600 0.040 0.000 1.150 39 S CA -0.767 57.451 58.200 0.029 0.000 1.057 39 S CB 0.632 63.845 63.200 0.021 0.000 1.021 39 S HN 0.832 nan 8.310 nan 0.000 0.485 40 M N 1.866 121.496 119.600 0.050 0.000 2.796 40 M HA 0.494 4.974 4.480 -0.000 0.000 0.303 40 M C 0.246 176.575 176.300 0.049 0.000 1.240 40 M CA -0.830 54.508 55.300 0.064 0.000 0.831 40 M CB 2.006 34.669 32.600 0.105 0.000 1.750 40 M HN 0.445 nan 8.290 nan 0.000 0.484 41 S N 0.800 116.528 115.700 0.046 0.000 2.563 41 S HA 0.112 4.582 4.470 -0.000 0.000 0.284 41 S C 0.017 174.625 174.600 0.014 0.000 1.331 41 S CA -0.172 58.043 58.200 0.025 0.000 1.047 41 S CB 0.192 63.404 63.200 0.021 0.000 0.859 41 S HN 0.464 nan 8.310 nan 0.000 0.514 42 R N 1.911 122.412 120.500 0.002 0.000 2.570 42 R HA 0.006 4.346 4.340 -0.000 0.000 0.277 42 R C 0.185 176.467 176.300 -0.030 0.000 1.039 42 R CA 0.065 56.160 56.100 -0.008 0.000 1.065 42 R CB -0.038 30.256 30.300 -0.009 0.000 0.964 42 R HN 0.660 nan 8.270 nan 0.000 0.428 43 N N 2.516 121.192 118.700 -0.039 0.000 2.710 43 N HA -0.291 4.449 4.740 -0.000 0.000 0.249 43 N C 0.819 176.241 175.510 -0.146 0.000 1.059 43 N CA 1.052 54.052 53.050 -0.084 0.000 0.720 43 N CB -1.030 37.412 38.487 -0.075 0.000 0.983 43 N HN 0.700 nan 8.380 nan 0.000 0.544 44 I N 0.989 121.480 120.570 -0.131 0.000 2.248 44 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 44 I C 2.308 178.133 176.117 -0.485 0.000 1.107 44 I CA 1.848 63.045 61.300 -0.172 0.000 1.373 44 I CB 0.134 38.117 38.000 -0.027 0.000 1.055 44 I HN 0.220 nan 8.210 nan 0.000 0.418 45 E N 0.109 119.846 120.200 -0.771 0.000 2.409 45 E HA -0.125 4.225 4.350 -0.000 0.000 0.198 45 E C 1.637 177.741 176.600 -0.827 0.000 1.024 45 E CA 1.282 56.776 56.400 -1.509 0.000 0.861 45 E CB -0.175 28.466 29.700 -1.764 0.000 0.788 45 E HN 0.498 nan 8.360 nan 0.000 0.521 46 S N 0.400 115.830 115.700 -0.451 0.000 2.527 46 S HA 0.202 4.672 4.470 -0.000 0.000 0.227 46 S C 1.799 176.292 174.600 -0.179 0.000 1.059 46 S CA -0.166 57.876 58.200 -0.264 0.000 0.919 46 S CB 0.268 63.358 63.200 -0.183 0.000 0.805 46 S HN 0.178 nan 8.310 nan 0.000 0.500 47 R N 1.593 121.993 120.500 -0.166 0.000 2.276 47 R HA 0.194 4.534 4.340 -0.000 0.000 0.203 47 R C 0.889 177.144 176.300 -0.076 0.000 1.017 47 R CA 0.115 56.156 56.100 -0.098 0.000 1.010 47 R CB 0.017 30.271 30.300 -0.076 0.000 0.900 47 R HN 0.181 nan 8.270 nan 0.000 0.469 48 S N 0.447 116.082 115.700 -0.108 0.000 2.549 48 S HA -0.023 4.447 4.470 -0.000 0.000 0.279 48 S C 1.567 176.170 174.600 0.005 0.000 1.321 48 S CA -0.201 57.987 58.200 -0.021 0.000 1.054 48 S CB 1.274 64.491 63.200 0.029 0.000 0.899 48 S HN 0.391 nan 8.310 nan 0.000 0.497 49 T N 1.103 115.677 114.554 0.033 0.000 2.962 49 T HA -0.039 4.311 4.350 -0.000 0.000 0.270 49 T C 0.782 175.510 174.700 0.046 0.000 1.088 49 T CA 0.944 63.061 62.100 0.028 0.000 1.127 49 T CB -0.504 68.381 68.868 0.027 0.000 0.883 49 T HN 0.696 nan 8.240 nan 0.000 0.493 50 S N 1.945 117.700 115.700 0.091 0.000 2.080 50 S HA 0.475 4.945 4.470 -0.000 0.000 0.162 50 S C -2.835 171.896 174.600 0.218 0.000 1.618 50 S CA -1.599 56.674 58.200 0.121 0.000 1.200 50 S CB 0.871 64.139 63.200 0.114 0.000 1.135 50 S HN 0.277 nan 8.310 nan 0.000 0.455 51 P HA 0.263 nan 4.420 nan 0.000 0.270 51 P C -0.581 176.827 177.300 0.180 0.000 1.223 51 P CA -0.089 63.029 63.100 0.030 0.000 0.785 51 P CB 0.251 31.907 31.700 -0.073 0.000 0.923 52 W N 0.333 121.545 121.300 -0.147 0.000 3.118 52 W HA 0.578 5.238 4.660 0.000 0.000 0.328 52 W C -1.382 174.971 176.519 -0.277 0.000 1.239 52 W CA -0.725 56.504 57.345 -0.194 0.000 1.176 52 W CB 0.468 29.797 29.460 -0.219 0.000 1.433 52 W HN 0.064 nan 8.180 nan 0.000 0.562 53 N N 0.547 119.263 118.700 0.027 0.000 2.459 53 N HA 0.473 5.213 4.740 -0.000 0.000 0.288 53 N C -1.735 173.775 175.510 0.000 0.000 1.186 53 N CA -0.732 52.282 53.050 -0.060 0.000 0.917 53 N CB 0.965 39.460 38.487 0.013 0.000 1.219 53 N HN 0.437 nan 8.380 nan 0.000 0.525 54 Y N -0.386 119.996 120.300 0.137 0.000 2.352 54 Y HA 0.386 4.936 4.550 -0.000 0.000 0.339 54 Y C 0.228 176.179 175.900 0.085 0.000 0.992 54 Y CA -0.453 57.730 58.100 0.139 0.000 1.100 54 Y CB 1.744 40.276 38.460 0.120 0.000 1.192 54 Y HN 0.226 nan 8.280 nan 0.000 0.458 55 T N 3.777 118.488 114.554 0.261 0.000 2.791 55 T HA 0.408 4.758 4.350 -0.000 0.000 0.288 55 T C -0.718 174.060 174.700 0.130 0.000 0.999 55 T CA -0.555 61.637 62.100 0.154 0.000 0.952 55 T CB 0.525 69.461 68.868 0.113 0.000 0.938 55 T HN 0.271 nan 8.240 nan 0.000 0.444 56 V N 4.113 124.088 119.914 0.102 0.000 2.432 56 V HA 0.423 4.543 4.120 -0.000 0.000 0.271 56 V C 0.810 176.965 176.094 0.102 0.000 1.046 56 V CA -0.339 62.011 62.300 0.084 0.000 0.945 56 V CB 1.373 33.236 31.823 0.066 0.000 0.992 56 V HN 0.898 nan 8.190 nan 0.000 0.471 57 T N 5.150 119.766 114.554 0.103 0.000 2.895 57 T HA 0.577 4.927 4.350 -0.000 0.000 0.283 57 T C -1.279 173.536 174.700 0.191 0.000 1.014 57 T CA -0.486 61.689 62.100 0.124 0.000 1.037 57 T CB 0.877 69.789 68.868 0.073 0.000 1.006 57 T HN 0.708 nan 8.240 nan 0.000 0.468 58 W N 4.506 125.804 121.300 -0.003 0.000 2.781 58 W HA 0.601 5.261 4.660 0.000 0.000 0.333 58 W C -1.780 174.739 176.519 0.000 0.000 1.047 58 W CA -0.612 56.729 57.345 -0.005 0.000 1.236 58 W CB 1.378 30.835 29.460 -0.004 0.000 1.394 58 W HN 0.538 nan 8.180 nan 0.000 0.466 59 D N 7.766 127.661 120.400 -0.842 0.000 2.736 59 D HA 0.290 4.930 4.640 -0.000 0.000 0.243 59 D C -1.557 174.100 176.300 -1.072 0.000 1.304 59 D CA -2.139 51.340 54.000 -0.869 0.000 0.934 59 D CB 2.992 43.568 40.800 -0.374 0.000 1.382 59 D HN 0.167 nan 8.370 nan 0.000 0.571 60 P HA -0.062 nan 4.420 nan 0.000 0.220 60 P C 0.422 177.555 177.300 -0.278 0.000 1.148 60 P CA 0.618 63.336 63.100 -0.638 0.000 0.803 60 P CB 0.493 31.967 31.700 -0.377 0.000 0.782 61 N N -0.106 118.443 118.700 -0.252 0.000 2.322 61 N HA 0.049 4.789 4.740 -0.000 0.000 0.216 61 N C 0.516 175.979 175.510 -0.078 0.000 1.144 61 N CA 0.118 53.096 53.050 -0.120 0.000 0.830 61 N CB 0.381 38.800 38.487 -0.113 0.000 1.034 61 N HN 0.289 nan 8.380 nan 0.000 0.484 62 R N 0.064 120.499 120.500 -0.109 0.000 2.686 62 R HA 0.258 4.598 4.340 -0.000 0.000 0.283 62 R C -1.878 174.428 176.300 0.011 0.000 0.978 62 R CA -0.613 55.459 56.100 -0.048 0.000 0.897 62 R CB 1.374 31.608 30.300 -0.110 0.000 1.192 62 R HN -0.049 nan 8.270 nan 0.000 0.457 63 Y N 5.690 125.958 120.300 -0.052 0.000 2.326 63 Y HA 0.479 5.029 4.550 -0.000 0.000 0.329 63 Y C -2.397 173.477 175.900 -0.042 0.000 0.973 63 Y CA -2.229 55.844 58.100 -0.046 0.000 1.162 63 Y CB 1.741 40.173 38.460 -0.047 0.000 1.147 63 Y HN 0.539 nan 8.280 nan 0.000 0.456 64 P HA 0.137 nan 4.420 nan 0.000 0.274 64 P C 0.004 177.137 177.300 -0.278 0.000 1.246 64 P CA 0.037 62.741 63.100 -0.659 0.000 0.795 64 P CB 1.737 33.122 31.700 -0.524 0.000 1.006 65 S N -0.427 115.150 115.700 -0.206 0.000 2.371 65 S HA -0.063 4.407 4.470 -0.000 0.000 0.224 65 S C 0.639 175.161 174.600 -0.130 0.000 1.029 65 S CA 1.037 59.120 58.200 -0.195 0.000 0.978 65 S CB -0.258 62.859 63.200 -0.139 0.000 0.833 65 S HN 0.547 nan 8.310 nan 0.000 0.466 66 E N 1.692 121.881 120.200 -0.019 0.000 2.046 66 E HA 0.311 4.661 4.350 -0.000 0.000 0.279 66 E C -1.498 175.090 176.600 -0.020 0.000 0.989 66 E CA -0.221 56.206 56.400 0.046 0.000 0.798 66 E CB 1.179 30.934 29.700 0.093 0.000 1.086 66 E HN 0.000 nan 8.360 nan 0.000 0.399 67 V N 4.710 124.618 119.914 -0.010 0.000 2.328 67 V HA 0.158 4.278 4.120 -0.000 0.000 0.278 67 V C 0.072 176.172 176.094 0.011 0.000 1.021 67 V CA -0.785 61.503 62.300 -0.019 0.000 0.838 67 V CB 1.451 33.259 31.823 -0.025 0.000 0.999 67 V HN 0.386 nan 8.190 nan 0.000 0.447 68 V N 5.945 125.859 119.914 0.001 0.000 2.389 68 V HA 0.257 4.377 4.120 -0.000 0.000 0.264 68 V C 0.300 176.448 176.094 0.090 0.000 1.049 68 V CA -0.356 61.961 62.300 0.028 0.000 0.932 68 V CB 1.016 32.798 31.823 -0.067 0.000 1.011 68 V HN 0.792 nan 8.190 nan 0.000 0.475 69 Q N 3.015 122.885 119.800 0.118 0.000 2.227 69 Q HA 0.727 5.067 4.340 -0.000 0.000 0.245 69 Q C -0.029 176.096 176.000 0.209 0.000 0.926 69 Q CA -0.246 55.629 55.803 0.119 0.000 0.895 69 Q CB 2.235 31.017 28.738 0.073 0.000 1.230 69 Q HN 0.812 nan 8.270 nan 0.000 0.450 70 A N 1.593 124.493 122.820 0.132 0.000 2.356 70 A HA 0.629 4.949 4.320 -0.000 0.000 0.323 70 A C -0.943 176.644 177.584 0.006 0.000 1.119 70 A CA -0.495 51.600 52.037 0.096 0.000 0.790 70 A CB 1.558 20.486 19.000 -0.120 0.000 1.273 70 A HN 0.663 nan 8.150 nan 0.000 0.452 71 Q N 0.694 120.520 119.800 0.044 0.000 2.271 71 Q HA 0.422 4.762 4.340 -0.000 0.000 0.268 71 Q C -1.512 174.537 176.000 0.082 0.000 1.021 71 Q CA -0.592 55.231 55.803 0.035 0.000 0.802 71 Q CB 1.639 30.405 28.738 0.046 0.000 1.282 71 Q HN 0.866 nan 8.270 nan 0.000 0.431 72 c N 3.824 122.454 118.600 0.050 0.000 2.633 72 c HA 0.106 4.676 4.570 -0.000 0.000 0.415 72 c C 1.767 175.900 174.090 0.071 0.000 1.393 72 c CA -0.195 56.188 56.329 0.091 0.000 1.700 72 c CB -0.446 42.089 42.510 0.040 0.000 2.541 72 c HN 0.895 nan 8.230 nan 0.000 0.603 73 R N 1.907 122.454 120.500 0.078 0.000 2.189 73 R HA -0.061 4.279 4.340 -0.000 0.000 0.223 73 R C 0.007 176.323 176.300 0.026 0.000 1.092 73 R CA 1.046 57.169 56.100 0.038 0.000 0.989 73 R CB -0.099 30.212 30.300 0.018 0.000 0.876 73 R HN 0.780 nan 8.270 nan 0.000 0.457 74 N N -1.484 117.234 118.700 0.031 0.000 2.571 74 N HA 0.104 4.844 4.740 -0.000 0.000 0.273 74 N C -0.151 175.371 175.510 0.019 0.000 1.340 74 N CA -0.613 52.450 53.050 0.021 0.000 0.789 74 N CB 1.142 39.639 38.487 0.017 0.000 1.514 74 N HN -0.217 nan 8.380 nan 0.000 0.499 75 L N 0.230 121.461 121.223 0.013 0.000 2.068 75 L HA 0.423 4.763 4.340 -0.000 0.000 0.204 75 L C 0.956 177.833 176.870 0.010 0.000 1.076 75 L CA 1.624 56.469 54.840 0.009 0.000 0.753 75 L CB -0.772 41.291 42.059 0.006 0.000 0.910 75 L HN 0.687 nan 8.230 nan 0.000 0.439 76 G N -2.083 106.723 108.800 0.011 0.000 2.537 76 G HA2 0.426 4.386 3.960 -0.000 0.000 0.297 76 G HA3 0.426 4.386 3.960 -0.000 0.000 0.297 76 G C -0.679 174.230 174.900 0.016 0.000 1.310 76 G CA -0.139 44.968 45.100 0.011 0.000 1.027 76 G HN 0.350 nan 8.290 nan 0.000 0.505 77 c N -1.164 117.445 118.600 0.016 0.000 2.464 77 c HA 0.736 5.306 4.570 -0.000 0.000 0.398 77 c C 0.302 174.400 174.090 0.014 0.000 1.451 77 c CA -0.523 55.819 56.329 0.020 0.000 1.986 77 c CB 0.461 42.984 42.510 0.021 0.000 2.004 77 c HN 0.683 nan 8.230 nan 0.000 0.530 78 I N 0.672 121.249 120.570 0.012 0.000 2.545 78 I HA 0.558 4.728 4.170 -0.000 0.000 0.292 78 I C -0.689 175.430 176.117 0.004 0.000 1.040 78 I CA -0.472 60.831 61.300 0.005 0.000 1.068 78 I CB 1.496 39.496 38.000 -0.000 0.000 1.251 78 I HN 0.777 nan 8.210 nan 0.000 0.424 79 N N 4.495 123.196 118.700 0.002 0.000 2.405 79 N HA 0.431 5.171 4.740 -0.000 0.000 0.269 79 N C 1.039 176.548 175.510 -0.001 0.000 1.249 79 N CA -0.147 52.903 53.050 0.001 0.000 0.974 79 N CB 0.560 39.048 38.487 0.001 0.000 1.204 79 N HN 0.777 nan 8.380 nan 0.000 0.565 80 A N -0.587 122.232 122.820 -0.001 0.000 1.917 80 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 80 A C 1.992 179.574 177.584 -0.004 0.000 1.182 80 A CA 1.875 53.911 52.037 -0.003 0.000 0.633 80 A CB -1.019 17.980 19.000 -0.002 0.000 0.819 80 A HN 0.715 nan 8.150 nan 0.000 0.448 81 Q N -1.843 117.955 119.800 -0.003 0.000 2.050 81 Q HA 0.211 4.551 4.340 -0.000 0.000 0.202 81 Q C 1.505 177.502 176.000 -0.006 0.000 0.980 81 Q CA 1.751 57.552 55.803 -0.004 0.000 0.840 81 Q CB -0.276 28.460 28.738 -0.003 0.000 0.898 81 Q HN 1.126 nan 8.270 nan 0.000 0.424 82 G N -1.460 107.336 108.800 -0.005 0.000 2.155 82 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.130 82 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.130 82 G C -0.472 174.424 174.900 -0.006 0.000 1.027 82 G CA -0.564 44.532 45.100 -0.007 0.000 0.705 82 G HN -0.021 nan 8.290 nan 0.000 0.496 83 K N 0.897 121.295 120.400 -0.003 0.000 2.207 83 K HA 0.474 4.794 4.320 -0.000 0.000 0.255 83 K C 0.154 176.754 176.600 0.000 0.000 0.941 83 K CA -0.852 55.433 56.287 -0.002 0.000 0.825 83 K CB 2.175 34.674 32.500 -0.002 0.000 1.119 83 K HN 0.424 nan 8.250 nan 0.000 0.430 84 E N 1.362 121.562 120.200 0.001 0.000 2.452 84 E HA -0.120 4.230 4.350 -0.000 0.000 0.261 84 E C -0.879 175.723 176.600 0.003 0.000 0.987 84 E CA 0.331 56.733 56.400 0.003 0.000 0.926 84 E CB 0.457 30.159 29.700 0.003 0.000 0.934 84 E HN 0.407 nan 8.360 nan 0.000 0.452 85 D N 5.370 125.773 120.400 0.005 0.000 2.404 85 D HA 0.050 4.690 4.640 -0.000 0.000 0.267 85 D C 0.760 177.063 176.300 0.005 0.000 1.194 85 D CA -0.577 53.425 54.000 0.004 0.000 0.910 85 D CB 0.333 41.135 40.800 0.004 0.000 1.090 85 D HN 0.478 nan 8.370 nan 0.000 0.511 86 I N 1.326 121.899 120.570 0.004 0.000 3.454 86 I HA -0.040 4.130 4.170 -0.000 0.000 0.297 86 I C 0.846 176.965 176.117 0.003 0.000 1.298 86 I CA 0.636 61.938 61.300 0.004 0.000 1.297 86 I CB -1.608 36.394 38.000 0.003 0.000 1.017 86 I HN 0.251 nan 8.210 nan 0.000 0.528 87 S N -0.242 115.460 115.700 0.003 0.000 2.470 87 S HA 0.194 4.664 4.470 -0.000 0.000 0.225 87 S C 0.945 175.547 174.600 0.003 0.000 1.006 87 S CA 0.030 58.231 58.200 0.003 0.000 0.934 87 S CB 0.042 63.244 63.200 0.003 0.000 0.778 87 S HN 0.353 nan 8.310 nan 0.000 0.517 88 M N 1.930 121.533 119.600 0.005 0.000 2.664 88 M HA 0.478 4.958 4.480 -0.000 0.000 0.314 88 M C -1.013 175.291 176.300 0.006 0.000 1.200 88 M CA -0.470 54.834 55.300 0.006 0.000 0.916 88 M CB 1.399 34.003 32.600 0.008 0.000 1.717 88 M HN 0.121 nan 8.290 nan 0.000 0.470 89 N N -0.361 118.343 118.700 0.006 0.000 2.284 89 N HA 0.384 5.124 4.740 -0.000 0.000 0.300 89 N C -1.160 174.355 175.510 0.008 0.000 1.047 89 N CA -0.392 52.662 53.050 0.006 0.000 0.821 89 N CB 1.885 40.373 38.487 0.001 0.000 1.337 89 N HN 0.437 nan 8.380 nan 0.000 0.482 90 S N 1.527 117.234 115.700 0.012 0.000 2.399 90 S HA 0.327 4.797 4.470 -0.000 0.000 0.301 90 S C -0.234 174.367 174.600 0.001 0.000 1.093 90 S CA -0.710 57.501 58.200 0.018 0.000 1.077 90 S CB 0.017 63.237 63.200 0.034 0.000 0.980 90 S HN 0.369 nan 8.310 nan 0.000 0.494 91 V N 3.240 123.145 119.914 -0.015 0.000 2.769 91 V HA 0.823 4.943 4.120 -0.000 0.000 0.312 91 V C -2.715 173.336 176.094 -0.071 0.000 1.061 91 V CA -2.793 59.486 62.300 -0.035 0.000 0.931 91 V CB 1.757 33.561 31.823 -0.030 0.000 1.010 91 V HN 0.513 nan 8.190 nan 0.000 0.433 92 P HA 0.521 nan 4.420 nan 0.000 0.279 92 P C -0.831 176.385 177.300 -0.140 0.000 1.252 92 P CA -0.389 62.624 63.100 -0.145 0.000 0.811 92 P CB 1.396 33.022 31.700 -0.123 0.000 1.035 93 I N 1.566 122.020 120.570 -0.194 0.000 2.355 93 I HA 0.297 4.467 4.170 -0.000 0.000 0.288 93 I C 0.652 176.688 176.117 -0.135 0.000 0.999 93 I CA -0.425 60.784 61.300 -0.152 0.000 1.163 93 I CB 1.212 39.110 38.000 -0.169 0.000 1.316 93 I HN 0.203 nan 8.210 nan 0.000 0.454 94 Q N 4.892 124.638 119.800 -0.090 0.000 2.282 94 Q HA 0.447 4.787 4.340 -0.000 0.000 0.260 94 Q C -0.986 174.982 176.000 -0.054 0.000 0.964 94 Q CA -0.794 54.967 55.803 -0.069 0.000 0.880 94 Q CB 2.375 31.081 28.738 -0.053 0.000 1.286 94 Q HN 0.446 nan 8.270 nan 0.000 0.445 95 Q N 1.850 121.622 119.800 -0.046 0.000 2.353 95 Q HA 0.227 4.567 4.340 -0.000 0.000 0.268 95 Q C -1.598 174.385 176.000 -0.028 0.000 1.045 95 Q CA -0.403 55.379 55.803 -0.035 0.000 0.811 95 Q CB 1.820 30.538 28.738 -0.033 0.000 1.305 95 Q HN 0.539 nan 8.270 nan 0.000 0.447 96 E N 1.618 121.804 120.200 -0.024 0.000 2.259 96 E HA 0.363 4.713 4.350 -0.000 0.000 0.281 96 E C -1.013 175.576 176.600 -0.019 0.000 1.037 96 E CA 0.045 56.433 56.400 -0.020 0.000 0.854 96 E CB 0.918 30.606 29.700 -0.019 0.000 1.051 96 E HN 0.603 nan 8.360 nan 0.000 0.409 97 T N 3.166 117.710 114.554 -0.017 0.000 2.864 97 T HA 0.530 4.880 4.350 -0.000 0.000 0.289 97 T C -1.681 173.013 174.700 -0.011 0.000 1.082 97 T CA -0.734 61.357 62.100 -0.015 0.000 1.009 97 T CB 0.878 69.735 68.868 -0.018 0.000 1.234 97 T HN 0.225 nan 8.240 nan 0.000 0.526 98 L N 3.043 124.262 121.223 -0.006 0.000 2.341 98 L HA 0.774 5.114 4.340 -0.000 0.000 0.278 98 L C -0.557 176.317 176.870 0.006 0.000 1.005 98 L CA -0.601 54.240 54.840 0.002 0.000 0.818 98 L CB 1.448 43.514 42.059 0.011 0.000 1.259 98 L HN 0.598 nan 8.230 nan 0.000 0.418 99 V N 2.153 122.071 119.914 0.006 0.000 2.914 99 V HA 0.794 4.914 4.120 -0.000 0.000 0.314 99 V C -0.676 175.441 176.094 0.039 0.000 1.084 99 V CA -0.866 61.444 62.300 0.016 0.000 0.963 99 V CB 2.012 33.825 31.823 -0.016 0.000 1.025 99 V HN 0.329 nan 8.190 nan 0.000 0.432 100 V N 2.976 122.943 119.914 0.089 0.000 2.509 100 V HA 0.594 4.714 4.120 -0.000 0.000 0.284 100 V C 0.265 176.419 176.094 0.100 0.000 1.047 100 V CA -0.492 61.864 62.300 0.094 0.000 0.952 100 V CB 1.175 33.056 31.823 0.097 0.000 0.988 100 V HN 1.051 nan 8.190 nan 0.000 0.469 101 R N 3.243 123.791 120.500 0.079 0.000 2.393 101 R HA 0.487 4.827 4.340 -0.000 0.000 0.310 101 R C -0.135 176.213 176.300 0.079 0.000 0.968 101 R CA -0.664 55.462 56.100 0.043 0.000 0.867 101 R CB 1.045 31.334 30.300 -0.018 0.000 1.124 101 R HN 0.765 nan 8.270 nan 0.000 0.450 102 R N 3.562 124.092 120.500 0.049 0.000 2.265 102 R HA 0.210 4.550 4.340 -0.000 0.000 0.314 102 R C -0.748 175.422 176.300 -0.218 0.000 1.053 102 R CA -0.233 55.840 56.100 -0.046 0.000 0.931 102 R CB 0.654 30.969 30.300 0.024 0.000 1.024 102 R HN 0.553 nan 8.270 nan 0.000 0.457 103 K N 3.694 123.857 120.400 -0.395 0.000 2.259 103 K HA 0.367 4.687 4.320 -0.000 0.000 0.249 103 K C -0.699 175.588 176.600 -0.522 0.000 0.942 103 K CA -1.000 54.974 56.287 -0.523 0.000 0.816 103 K CB 1.636 33.711 32.500 -0.708 0.000 1.155 103 K HN 0.683 nan 8.250 nan 0.000 0.428 104 H N -0.233 118.755 119.070 -0.137 0.000 1.456 104 H HA -0.182 4.374 4.556 -0.000 0.000 0.090 104 H C -0.648 174.615 175.328 -0.108 0.000 1.131 104 H CA 0.358 56.338 56.048 -0.115 0.000 1.900 104 H CB -0.596 29.092 29.762 -0.124 0.000 2.256 104 H HN 0.740 nan 8.280 nan 0.000 0.960 105 Q N -0.606 119.235 119.800 0.067 0.000 2.496 105 Q HA 0.546 4.886 4.340 -0.000 0.000 0.286 105 Q C 1.130 177.129 176.000 -0.001 0.000 1.103 105 Q CA -0.613 55.196 55.803 0.010 0.000 0.813 105 Q CB 2.794 31.539 28.738 0.011 0.000 1.444 105 Q HN 0.973 nan 8.270 nan 0.000 0.443 106 G N 0.398 109.196 108.800 -0.003 0.000 2.684 106 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.332 106 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.332 106 G C 0.887 175.782 174.900 -0.007 0.000 1.306 106 G CA 0.670 45.769 45.100 -0.002 0.000 1.002 106 G HN 0.804 nan 8.290 nan 0.000 0.545 107 C N 0.673 119.967 119.300 -0.009 0.000 2.419 107 C HA 0.158 4.618 4.460 -0.000 0.000 0.281 107 C C 3.048 178.023 174.990 -0.025 0.000 1.336 107 C CA 1.531 60.542 59.018 -0.012 0.000 1.770 107 C CB -1.247 26.486 27.740 -0.012 0.000 1.929 107 C HN 0.640 nan 8.230 nan 0.000 0.509 108 S N 0.225 115.902 115.700 -0.039 0.000 2.701 108 S HA 0.075 4.545 4.470 -0.000 0.000 0.220 108 S C 0.536 175.125 174.600 -0.019 0.000 0.954 108 S CA -0.079 58.083 58.200 -0.064 0.000 0.936 108 S CB -0.487 62.629 63.200 -0.141 0.000 0.777 108 S HN 0.472 nan 8.310 nan 0.000 0.518 109 V N 3.074 122.956 119.914 -0.054 0.000 2.694 109 V HA 0.302 4.422 4.120 -0.000 0.000 0.306 109 V C 0.232 176.148 176.094 -0.297 0.000 1.054 109 V CA 0.527 62.715 62.300 -0.188 0.000 1.161 109 V CB 1.065 32.752 31.823 -0.226 0.000 0.916 109 V HN 0.535 nan 8.190 nan 0.000 0.490 110 S N 6.440 121.837 115.700 -0.506 0.000 2.588 110 S HA 0.800 5.270 4.470 -0.000 0.000 0.275 110 S C -1.288 172.848 174.600 -0.773 0.000 1.130 110 S CA -0.735 57.205 58.200 -0.432 0.000 0.855 110 S CB 1.765 64.931 63.200 -0.057 0.000 1.116 110 S HN 0.505 nan 8.310 nan 0.000 0.472 111 F N 0.927 120.852 119.950 -0.042 0.000 2.551 111 F HA 0.673 5.200 4.527 -0.000 0.000 0.316 111 F C 0.170 175.923 175.800 -0.079 0.000 1.089 111 F CA -0.538 57.423 58.000 -0.065 0.000 0.915 111 F CB 2.313 41.279 39.000 -0.057 0.000 1.186 111 F HN 0.705 nan 8.300 nan 0.000 0.456 112 Q N 2.553 122.408 119.800 0.091 0.000 2.359 112 Q HA 0.582 4.922 4.340 -0.000 0.000 0.274 112 Q C -1.539 174.455 176.000 -0.010 0.000 1.074 112 Q CA -0.831 54.970 55.803 -0.005 0.000 0.810 112 Q CB 2.447 31.157 28.738 -0.048 0.000 1.342 112 Q HN 0.714 nan 8.270 nan 0.000 0.427 113 L N 2.226 123.411 121.223 -0.063 0.000 2.397 113 L HA 0.381 4.721 4.340 -0.000 0.000 0.271 113 L C 0.097 176.947 176.870 -0.034 0.000 1.148 113 L CA 0.259 55.069 54.840 -0.049 0.000 0.825 113 L CB 0.703 42.706 42.059 -0.093 0.000 1.117 113 L HN 0.618 nan 8.230 nan 0.000 0.456 114 E N 2.524 122.716 120.200 -0.014 0.000 2.292 114 E HA 0.307 4.657 4.350 -0.000 0.000 0.272 114 E C -1.367 175.228 176.600 -0.007 0.000 0.881 114 E CA -0.963 55.430 56.400 -0.013 0.000 0.754 114 E CB 1.972 31.662 29.700 -0.016 0.000 1.201 114 E HN 0.535 nan 8.360 nan 0.000 0.425 115 K N 2.320 122.717 120.400 -0.005 0.000 2.240 115 K HA 0.477 4.797 4.320 -0.000 0.000 0.271 115 K C -0.929 175.666 176.600 -0.008 0.000 1.018 115 K CA -0.771 55.513 56.287 -0.004 0.000 0.874 115 K CB 1.750 34.251 32.500 0.002 0.000 1.098 115 K HN 0.182 nan 8.250 nan 0.000 0.458 116 V N 3.882 123.789 119.914 -0.012 0.000 2.604 116 V HA 0.530 4.650 4.120 -0.000 0.000 0.305 116 V C -1.169 174.917 176.094 -0.014 0.000 1.043 116 V CA -1.030 61.262 62.300 -0.013 0.000 0.888 116 V CB 1.222 33.034 31.823 -0.017 0.000 0.995 116 V HN 0.849 nan 8.190 nan 0.000 0.429 117 L N 5.945 127.160 121.223 -0.014 0.000 2.265 117 L HA 0.598 4.938 4.340 -0.000 0.000 0.288 117 L C -0.361 176.499 176.870 -0.017 0.000 1.058 117 L CA -0.552 54.278 54.840 -0.017 0.000 0.809 117 L CB 1.453 43.501 42.059 -0.017 0.000 1.179 117 L HN 0.508 nan 8.230 nan 0.000 0.429 118 V N 2.210 122.112 119.914 -0.021 0.000 2.513 118 V HA 0.305 4.425 4.120 -0.000 0.000 0.299 118 V C 0.309 176.383 176.094 -0.034 0.000 1.035 118 V CA -0.457 61.833 62.300 -0.017 0.000 0.889 118 V CB 1.952 33.768 31.823 -0.012 0.000 0.988 118 V HN 0.694 nan 8.190 nan 0.000 0.440 119 T N 4.218 118.751 114.554 -0.036 0.000 2.738 119 T HA 0.257 4.607 4.350 -0.000 0.000 0.298 119 T C 0.948 175.591 174.700 -0.094 0.000 0.962 119 T CA -0.191 61.859 62.100 -0.082 0.000 0.972 119 T CB 1.244 70.064 68.868 -0.081 0.000 0.928 119 T HN 0.428 nan 8.240 nan 0.000 0.474 120 V N 2.704 122.532 119.914 -0.143 0.000 2.725 120 V HA 0.376 4.496 4.120 -0.000 0.000 0.247 120 V C 1.391 177.263 176.094 -0.370 0.000 1.058 120 V CA 1.037 63.262 62.300 -0.126 0.000 1.080 120 V CB -0.548 31.224 31.823 -0.086 0.000 0.713 120 V HN 0.999 nan 8.190 nan 0.000 0.465 121 G N -1.876 106.462 108.800 -0.771 0.000 2.320 121 G HA2 0.386 4.346 3.960 -0.000 0.000 0.296 121 G HA3 0.386 4.346 3.960 -0.000 0.000 0.296 121 G C -1.716 172.439 174.900 -1.241 0.000 1.306 121 G CA -0.035 43.905 45.100 -1.933 0.000 0.836 121 G HN 0.075 nan 8.290 nan 0.000 0.517 122 c N -0.839 116.986 118.600 -1.292 0.000 2.667 122 c HA 0.969 5.539 4.570 -0.000 0.000 0.323 122 c C 0.531 174.537 174.090 -0.140 0.000 1.214 122 c CA -0.518 55.575 56.329 -0.393 0.000 1.721 122 c CB 1.589 44.049 42.510 -0.083 0.000 2.275 122 c HN 0.949 nan 8.230 nan 0.000 0.491 123 T N -0.448 114.071 114.554 -0.059 0.000 2.916 123 T HA 0.514 4.864 4.350 -0.000 0.000 0.292 123 T C -1.099 173.611 174.700 0.018 0.000 1.064 123 T CA -0.254 61.850 62.100 0.006 0.000 1.011 123 T CB 1.253 70.110 68.868 -0.018 0.000 1.152 123 T HN 0.916 nan 8.240 nan 0.000 0.510 124 c N 4.715 123.333 118.600 0.030 0.000 2.273 124 c HA 0.864 5.434 4.570 -0.000 0.000 0.328 124 c C -0.085 174.012 174.090 0.012 0.000 1.275 124 c CA -0.297 56.046 56.329 0.024 0.000 1.704 124 c CB -1.599 40.930 42.510 0.031 0.000 2.326 124 c HN 0.707 nan 8.230 nan 0.000 0.517 125 V N 3.854 123.771 119.914 0.006 0.000 3.113 125 V HA 0.812 4.932 4.120 -0.000 0.000 0.316 125 V C 0.128 176.223 176.094 0.002 0.000 1.125 125 V CA -0.436 61.865 62.300 0.002 0.000 1.026 125 V CB 1.486 33.306 31.823 -0.004 0.000 1.080 125 V HN 0.831 nan 8.190 nan 0.000 0.444 126 T N 0.077 114.632 114.554 0.001 0.000 2.806 126 T HA 0.609 4.959 4.350 -0.000 0.000 0.290 126 T C -2.380 172.319 174.700 -0.001 0.000 0.966 126 T CA -1.339 60.762 62.100 0.001 0.000 1.060 126 T CB 0.571 69.439 68.868 0.001 0.000 0.927 126 T HN 0.749 nan 8.240 nan 0.000 0.485 127 P HA 0.319 nan 4.420 nan 0.000 0.269 127 P C -0.614 176.685 177.300 -0.002 0.000 1.211 127 P CA -0.471 62.628 63.100 -0.001 0.000 0.781 127 P CB 0.408 32.107 31.700 -0.000 0.000 0.877 128 V N 0.000 119.912 119.914 -0.003 0.000 2.409 128 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 128 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 128 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556