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 1bfv_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGGG LVNLGGSMTL ScVASGFTFN TYYMSWVRQT PEKTLELVAA DATA SEQUENCE INSDGEPIYY PDTLKGRVTI SRDNAKKTLY LQMSSLNFED TALYYcARLN DATA SEQUENCE YAVYGMDYWG QGTTVTVSS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.939 176.000 -0.102 0.000 1.003 1 Q CA 0.000 55.763 55.803 -0.066 0.000 1.022 1 Q CB 0.000 28.711 28.738 -0.046 0.000 1.108 2 V N 2.794 122.552 119.914 -0.261 0.000 2.529 2 V HA 0.100 4.220 4.120 0.000 0.000 0.292 2 V C -0.108 175.853 176.094 -0.222 0.000 1.028 2 V CA 0.458 62.560 62.300 -0.331 0.000 1.074 2 V CB 0.645 31.866 31.823 -1.005 0.000 0.958 2 V HN 0.602 nan 8.190 nan 0.000 0.481 3 Q N 5.432 125.220 119.800 -0.021 0.000 2.375 3 Q HA 0.676 5.016 4.340 0.000 0.000 0.271 3 Q C -1.266 174.779 176.000 0.075 0.000 1.074 3 Q CA -0.664 55.146 55.803 0.012 0.000 0.808 3 Q CB 3.142 31.884 28.738 0.006 0.000 1.327 3 Q HN 0.598 nan 8.270 nan 0.000 0.441 4 L N 2.028 123.290 121.223 0.065 0.000 2.439 4 L HA 0.390 4.730 4.340 0.000 0.000 0.270 4 L C -0.808 176.094 176.870 0.054 0.000 0.972 4 L CA -0.700 54.176 54.840 0.060 0.000 0.836 4 L CB 2.187 44.287 42.059 0.069 0.000 1.255 4 L HN 0.411 nan 8.230 nan 0.000 0.404 5 Q N 2.666 122.478 119.800 0.019 0.000 2.320 5 Q HA 0.426 4.766 4.340 0.000 0.000 0.268 5 Q C -1.187 174.842 176.000 0.049 0.000 1.023 5 Q CA -0.474 55.353 55.803 0.041 0.000 0.744 5 Q CB 1.610 30.364 28.738 0.026 0.000 1.246 5 Q HN 0.459 nan 8.270 nan 0.000 0.462 6 E N 1.000 121.261 120.200 0.101 0.000 2.319 6 E HA 0.762 5.112 4.350 0.000 0.000 0.268 6 E C -0.711 175.975 176.600 0.143 0.000 1.050 6 E CA -0.400 56.104 56.400 0.174 0.000 0.878 6 E CB 1.431 31.305 29.700 0.290 0.000 1.066 6 E HN 0.618 nan 8.360 nan 0.000 0.406 7 S N -0.661 115.136 115.700 0.162 0.000 2.588 7 S HA 0.716 5.186 4.470 0.000 0.000 0.269 7 S C 0.465 175.119 174.600 0.090 0.000 1.157 7 S CA -0.487 57.775 58.200 0.103 0.000 0.824 7 S CB 1.478 64.722 63.200 0.073 0.000 1.126 7 S HN 1.056 nan 8.310 nan 0.000 0.464 8 G N -0.419 108.409 108.800 0.046 0.000 2.192 8 G HA2 0.104 4.064 3.960 0.000 0.000 0.193 8 G HA3 0.104 4.064 3.960 0.000 0.000 0.193 8 G C 0.641 175.523 174.900 -0.029 0.000 0.999 8 G CA 0.104 45.209 45.100 0.008 0.000 0.659 8 G HN 1.522 nan 8.290 nan 0.000 0.503 9 G N -0.457 108.337 108.800 -0.011 0.000 2.651 9 G HA2 0.778 4.738 3.960 0.000 0.000 0.260 9 G HA3 0.778 4.738 3.960 0.000 0.000 0.260 9 G C 0.667 175.560 174.900 -0.012 0.000 1.216 9 G CA 0.968 46.054 45.100 -0.023 0.000 0.913 9 G HN 1.767 nan 8.290 nan 0.000 0.535 10 G N -1.647 107.148 108.800 -0.008 0.000 2.350 10 G HA2 0.390 4.350 3.960 0.000 0.000 0.276 10 G HA3 0.390 4.350 3.960 0.000 0.000 0.276 10 G C -1.564 173.335 174.900 -0.002 0.000 1.313 10 G CA -0.554 44.545 45.100 -0.001 0.000 0.903 10 G HN 1.039 nan 8.290 nan 0.000 0.490 11 L N 0.723 121.946 121.223 0.000 0.000 2.331 11 L HA 0.738 5.078 4.340 0.000 0.000 0.278 11 L C 0.285 177.145 176.870 -0.016 0.000 1.106 11 L CA -0.417 54.425 54.840 0.003 0.000 0.824 11 L CB 1.313 43.380 42.059 0.012 0.000 1.142 11 L HN 1.237 nan 8.230 nan 0.000 0.443 12 V N 5.409 125.309 119.914 -0.023 0.000 2.760 12 V HA 0.597 4.717 4.120 0.000 0.000 0.309 12 V C -0.560 175.501 176.094 -0.056 0.000 1.077 12 V CA -0.786 61.485 62.300 -0.049 0.000 0.910 12 V CB 1.993 33.772 31.823 -0.073 0.000 1.008 12 V HN 0.849 nan 8.190 nan 0.000 0.424 13 N N 3.222 121.885 118.700 -0.061 0.000 2.424 13 N HA 0.355 5.095 4.740 0.000 0.000 0.257 13 N C -0.365 175.063 175.510 -0.138 0.000 1.250 13 N CA -0.309 52.700 53.050 -0.069 0.000 0.946 13 N CB 0.801 39.261 38.487 -0.045 0.000 1.175 13 N HN 0.788 nan 8.380 nan 0.000 0.477 14 L N 0.861 121.971 121.223 -0.188 0.000 2.513 14 L HA 0.236 4.576 4.340 0.000 0.000 0.272 14 L C 1.327 178.089 176.870 -0.179 0.000 1.187 14 L CA 1.180 55.840 54.840 -0.300 0.000 0.895 14 L CB -0.497 41.346 42.059 -0.360 0.000 1.147 14 L HN 0.833 nan 8.230 nan 0.000 0.483 15 G N 2.445 111.142 108.800 -0.172 0.000 2.175 15 G HA2 -0.207 3.753 3.960 0.000 0.000 0.244 15 G HA3 -0.207 3.753 3.960 0.000 0.000 0.244 15 G C 0.553 175.394 174.900 -0.098 0.000 0.982 15 G CA 0.065 45.096 45.100 -0.115 0.000 0.641 15 G HN 1.174 nan 8.290 nan 0.000 0.527 16 G N -0.388 108.349 108.800 -0.106 0.000 2.588 16 G HA2 0.597 4.557 3.960 0.000 0.000 0.278 16 G HA3 0.597 4.557 3.960 0.000 0.000 0.278 16 G C 0.086 174.926 174.900 -0.100 0.000 1.307 16 G CA 0.710 45.755 45.100 -0.092 0.000 1.016 16 G HN 0.924 nan 8.290 nan 0.000 0.503 17 S N -0.699 114.943 115.700 -0.096 0.000 2.600 17 S HA 0.696 5.166 4.470 0.000 0.000 0.300 17 S C -0.118 174.410 174.600 -0.121 0.000 1.087 17 S CA -0.553 57.582 58.200 -0.109 0.000 0.965 17 S CB 1.674 64.817 63.200 -0.096 0.000 1.089 17 S HN 0.795 nan 8.310 nan 0.000 0.496 18 M N 0.010 119.519 119.600 -0.152 0.000 2.550 18 M HA 0.759 5.239 4.480 0.000 0.000 0.292 18 M C -1.544 174.643 176.300 -0.188 0.000 1.221 18 M CA -0.485 54.707 55.300 -0.180 0.000 0.873 18 M CB 2.270 34.719 32.600 -0.252 0.000 1.727 18 M HN 0.378 nan 8.290 nan 0.000 0.459 19 T N 3.682 118.139 114.554 -0.162 0.000 2.965 19 T HA 0.588 4.938 4.350 0.000 0.000 0.306 19 T C -0.666 173.969 174.700 -0.109 0.000 0.991 19 T CA -0.620 61.402 62.100 -0.131 0.000 1.001 19 T CB 0.869 69.691 68.868 -0.077 0.000 0.984 19 T HN 0.603 nan 8.240 nan 0.000 0.446 20 L N 1.996 123.109 121.223 -0.184 0.000 2.331 20 L HA 0.762 5.102 4.340 0.000 0.000 0.275 20 L C 0.234 177.186 176.870 0.135 0.000 1.022 20 L CA -0.854 53.908 54.840 -0.129 0.000 0.812 20 L CB 1.785 43.553 42.059 -0.485 0.000 1.257 20 L HN 0.526 nan 8.230 nan 0.000 0.435 21 S N 0.403 116.260 115.700 0.263 0.000 2.566 21 S HA 0.561 5.031 4.470 0.000 0.000 0.298 21 S C -1.103 173.657 174.600 0.268 0.000 1.083 21 S CA -0.597 57.745 58.200 0.237 0.000 0.978 21 S CB 2.135 65.426 63.200 0.151 0.000 1.073 21 S HN 0.731 nan 8.310 nan 0.000 0.491 22 c N 2.835 121.472 118.600 0.061 0.000 2.679 22 c HA 0.660 5.230 4.570 0.000 0.000 0.354 22 c C -0.563 173.412 174.090 -0.191 0.000 1.067 22 c CA -0.447 55.856 56.329 -0.043 0.000 1.317 22 c CB -0.532 41.851 42.510 -0.212 0.000 1.843 22 c HN 0.778 nan 8.230 nan 0.000 0.459 23 V N 6.983 126.805 119.914 -0.154 0.000 2.439 23 V HA 0.839 4.959 4.120 0.000 0.000 0.282 23 V C 0.489 176.450 176.094 -0.222 0.000 1.039 23 V CA 0.564 62.716 62.300 -0.246 0.000 0.913 23 V CB 1.350 33.068 31.823 -0.175 0.000 0.983 23 V HN 1.289 nan 8.190 nan 0.000 0.460 24 A N 5.524 128.120 122.820 -0.373 0.000 2.312 24 A HA 0.948 5.268 4.320 0.000 0.000 0.326 24 A C -0.011 177.374 177.584 -0.332 0.000 1.172 24 A CA 0.108 51.968 52.037 -0.294 0.000 0.821 24 A CB 1.376 20.132 19.000 -0.408 0.000 1.166 24 A HN 1.696 nan 8.150 nan 0.000 0.493 25 S N -0.156 115.420 115.700 -0.207 0.000 2.596 25 S HA 0.692 5.162 4.470 0.000 0.000 0.270 25 S C 0.390 174.969 174.600 -0.034 0.000 1.155 25 S CA 0.173 58.270 58.200 -0.171 0.000 0.827 25 S CB 1.012 64.151 63.200 -0.103 0.000 1.130 25 S HN 2.626 nan 8.310 nan 0.000 0.467 26 G N 0.196 108.976 108.800 -0.033 0.000 2.159 26 G HA2 -0.080 3.880 3.960 0.000 0.000 0.256 26 G HA3 -0.080 3.880 3.960 0.000 0.000 0.256 26 G C -0.192 174.817 174.900 0.182 0.000 0.977 26 G CA 0.819 45.953 45.100 0.057 0.000 0.652 26 G HN 2.060 nan 8.290 nan 0.000 0.531 27 F N -2.366 117.555 119.950 -0.049 0.000 2.741 27 F HA 0.678 5.205 4.527 -0.000 0.000 0.313 27 F C 0.085 175.939 175.800 0.090 0.000 1.153 27 F CA -0.895 57.102 58.000 -0.004 0.000 0.931 27 F CB 0.504 39.427 39.000 -0.128 0.000 1.335 27 F HN 0.431 nan 8.300 nan 0.000 0.460 28 T N 0.209 114.913 114.554 0.250 0.000 3.474 28 T HA 0.123 4.473 4.350 0.000 0.000 0.270 28 T C 0.814 175.658 174.700 0.241 0.000 1.079 28 T CA -0.223 61.976 62.100 0.165 0.000 1.110 28 T CB -0.908 68.072 68.868 0.188 0.000 1.087 28 T HN 0.658 nan 8.240 nan 0.000 0.784 29 F N 4.394 124.157 119.950 -0.311 0.000 2.111 29 F HA -0.303 4.224 4.527 0.000 0.000 0.300 29 F C 1.898 177.781 175.800 0.139 0.000 1.088 29 F CA 2.346 60.218 58.000 -0.214 0.000 1.243 29 F CB -0.611 38.148 39.000 -0.401 0.000 0.996 29 F HN 0.719 nan 8.300 nan 0.000 0.483 30 N N -1.287 117.439 118.700 0.043 0.000 2.430 30 N HA -0.186 4.554 4.740 0.000 0.000 0.186 30 N C 1.259 176.750 175.510 -0.031 0.000 1.032 30 N CA 1.369 54.404 53.050 -0.025 0.000 0.893 30 N CB -0.715 37.811 38.487 0.065 0.000 0.957 30 N HN 0.455 nan 8.380 nan 0.000 0.442 31 T N -4.496 110.081 114.554 0.039 0.000 3.069 31 T HA 0.152 4.502 4.350 0.000 0.000 0.252 31 T C -0.328 174.306 174.700 -0.111 0.000 1.053 31 T CA -0.455 61.621 62.100 -0.040 0.000 0.964 31 T CB -0.320 68.486 68.868 -0.103 0.000 1.005 31 T HN 0.153 nan 8.240 nan 0.000 0.532 32 Y N 0.690 121.005 120.300 0.026 0.000 2.377 32 Y HA 0.565 5.115 4.550 0.000 0.000 0.339 32 Y C -0.241 175.707 175.900 0.079 0.000 1.011 32 Y CA -1.845 56.302 58.100 0.079 0.000 1.093 32 Y CB 0.938 39.463 38.460 0.107 0.000 1.201 32 Y HN 0.022 nan 8.280 nan 0.000 0.455 33 Y N 3.132 123.449 120.300 0.029 0.000 2.397 33 Y HA 0.274 4.824 4.550 -0.000 0.000 0.335 33 Y C 0.226 176.097 175.900 -0.048 0.000 1.213 33 Y CA -0.716 57.359 58.100 -0.042 0.000 1.391 33 Y CB 0.476 38.904 38.460 -0.053 0.000 1.293 33 Y HN 0.379 nan 8.280 nan 0.000 0.557 34 M N 1.378 120.993 119.600 0.025 0.000 2.658 34 M HA 0.522 5.002 4.480 0.000 0.000 0.295 34 M C -0.446 175.806 176.300 -0.080 0.000 1.248 34 M CA -0.743 54.527 55.300 -0.051 0.000 0.843 34 M CB 2.194 34.759 32.600 -0.058 0.000 1.749 34 M HN 0.663 nan 8.290 nan 0.000 0.464 35 S N -0.515 115.074 115.700 -0.184 0.000 2.651 35 S HA 0.823 5.293 4.470 0.000 0.000 0.279 35 S C -2.225 172.220 174.600 -0.258 0.000 1.148 35 S CA -0.778 57.342 58.200 -0.133 0.000 0.837 35 S CB 1.831 64.944 63.200 -0.146 0.000 1.138 35 S HN 0.681 nan 8.310 nan 0.000 0.478 36 W N 0.476 121.808 121.300 0.054 0.000 2.683 36 W HA 0.693 5.353 4.660 -0.000 0.000 0.329 36 W C -1.288 175.307 176.519 0.126 0.000 1.037 36 W CA -0.603 56.820 57.345 0.130 0.000 1.232 36 W CB 2.203 31.790 29.460 0.212 0.000 1.390 36 W HN 0.608 nan 8.180 nan 0.000 0.465 37 V N 4.282 124.423 119.914 0.378 0.000 2.638 37 V HA 0.573 4.693 4.120 0.000 0.000 0.306 37 V C -0.239 176.050 176.094 0.324 0.000 1.052 37 V CA -1.302 61.181 62.300 0.304 0.000 0.885 37 V CB 1.728 33.693 31.823 0.237 0.000 0.999 37 V HN 0.572 nan 8.190 nan 0.000 0.424 38 R N 3.203 123.780 120.500 0.128 0.000 2.732 38 R HA 0.775 5.115 4.340 0.000 0.000 0.278 38 R C -0.699 175.606 176.300 0.008 0.000 0.976 38 R CA -0.841 55.161 56.100 -0.163 0.000 0.963 38 R CB 1.944 31.780 30.300 -0.773 0.000 1.150 38 R HN 0.646 nan 8.270 nan 0.000 0.478 39 Q N 2.043 121.833 119.800 -0.016 0.000 2.341 39 Q HA 0.211 4.551 4.340 0.000 0.000 0.268 39 Q C -0.755 175.240 176.000 -0.009 0.000 1.013 39 Q CA -0.669 55.172 55.803 0.064 0.000 0.798 39 Q CB 1.842 30.696 28.738 0.194 0.000 1.253 39 Q HN 0.865 nan 8.270 nan 0.000 0.457 40 T N 0.751 115.309 114.554 0.005 0.000 2.754 40 T HA 0.276 4.626 4.350 0.000 0.000 0.286 40 T C -1.844 172.869 174.700 0.022 0.000 0.997 40 T CA -1.312 60.793 62.100 0.009 0.000 0.982 40 T CB 0.429 69.309 68.868 0.020 0.000 1.027 40 T HN 0.402 nan 8.240 nan 0.000 0.529 41 P HA -0.064 nan 4.420 nan 0.000 0.217 41 P C 0.895 178.209 177.300 0.023 0.000 1.148 41 P CA 1.020 64.136 63.100 0.026 0.000 0.828 41 P CB -0.097 31.620 31.700 0.028 0.000 0.783 42 E N -0.714 119.499 120.200 0.022 0.000 2.478 42 E HA -0.056 4.294 4.350 0.000 0.000 0.198 42 E C 0.612 177.223 176.600 0.018 0.000 1.046 42 E CA 0.381 56.792 56.400 0.019 0.000 0.870 42 E CB -0.391 29.321 29.700 0.019 0.000 0.818 42 E HN 0.003 nan 8.360 nan 0.000 0.527 43 K N -1.391 119.023 120.400 0.024 0.000 3.512 43 K HA -0.125 4.195 4.320 0.000 0.000 0.309 43 K C -0.378 176.238 176.600 0.027 0.000 1.350 43 K CA 0.955 57.258 56.287 0.026 0.000 0.960 43 K CB -3.054 29.453 32.500 0.012 0.000 1.290 43 K HN 0.239 nan 8.250 nan 0.000 0.454 44 T N 2.286 116.858 114.554 0.030 0.000 2.916 44 T HA 0.344 4.694 4.350 0.000 0.000 0.303 44 T C 0.898 175.632 174.700 0.056 0.000 1.025 44 T CA -0.067 62.054 62.100 0.036 0.000 1.142 44 T CB 0.661 69.550 68.868 0.035 0.000 0.947 44 T HN 0.099 nan 8.240 nan 0.000 0.544 45 L N 3.428 124.693 121.223 0.069 0.000 2.325 45 L HA 0.603 4.943 4.340 0.000 0.000 0.278 45 L C 0.313 177.251 176.870 0.113 0.000 1.023 45 L CA -0.753 54.157 54.840 0.117 0.000 0.811 45 L CB 1.207 43.352 42.059 0.144 0.000 1.249 45 L HN 0.480 nan 8.230 nan 0.000 0.431 46 E N 2.889 123.168 120.200 0.132 0.000 2.290 46 E HA 0.267 4.617 4.350 0.000 0.000 0.274 46 E C -1.355 175.341 176.600 0.160 0.000 0.889 46 E CA -0.921 55.555 56.400 0.127 0.000 0.760 46 E CB 3.166 32.932 29.700 0.109 0.000 1.206 46 E HN 0.321 nan 8.360 nan 0.000 0.419 47 L N 3.582 124.897 121.223 0.154 0.000 2.477 47 L HA 0.042 4.382 4.340 0.000 0.000 0.272 47 L C 0.485 177.544 176.870 0.314 0.000 1.157 47 L CA 0.507 55.455 54.840 0.180 0.000 0.889 47 L CB 0.698 42.785 42.059 0.047 0.000 1.158 47 L HN 0.455 nan 8.230 nan 0.000 0.473 48 V N 4.808 124.924 119.914 0.337 0.000 2.685 48 V HA 0.489 4.609 4.120 0.000 0.000 0.244 48 V C 0.797 177.141 176.094 0.418 0.000 1.054 48 V CA 0.936 63.454 62.300 0.363 0.000 1.076 48 V CB -0.411 31.633 31.823 0.369 0.000 0.725 48 V HN 0.972 nan 8.190 nan 0.000 0.467 49 A N -1.039 122.044 122.820 0.438 0.000 2.583 49 A HA 0.856 5.176 4.320 0.000 0.000 0.292 49 A C -1.314 176.433 177.584 0.273 0.000 1.045 49 A CA 0.123 52.373 52.037 0.356 0.000 0.672 49 A CB 1.040 20.280 19.000 0.399 0.000 1.283 49 A HN 0.794 nan 8.150 nan 0.000 0.419 50 A N 0.402 123.301 122.820 0.132 0.000 2.515 50 A HA 0.855 5.175 4.320 0.000 0.000 0.298 50 A C -1.176 176.387 177.584 -0.036 0.000 1.059 50 A CA -0.244 51.828 52.037 0.058 0.000 0.698 50 A CB 1.141 20.169 19.000 0.047 0.000 1.289 50 A HN 1.925 nan 8.150 nan 0.000 0.404 51 I N 1.830 122.365 120.570 -0.058 0.000 2.686 51 I HA 0.394 4.564 4.170 0.000 0.000 0.295 51 I C -0.638 175.275 176.117 -0.339 0.000 1.114 51 I CA -0.802 60.413 61.300 -0.143 0.000 1.038 51 I CB 2.044 40.021 38.000 -0.039 0.000 1.238 51 I HN 0.963 nan 8.210 nan 0.000 0.420 52 N N 3.768 122.148 118.700 -0.533 0.000 2.347 52 N HA 0.088 4.828 4.740 0.000 0.000 0.253 52 N C 0.721 175.847 175.510 -0.640 0.000 1.274 52 N CA 0.137 52.472 53.050 -1.192 0.000 0.941 52 N CB 0.590 38.425 38.487 -1.086 0.000 1.200 52 N HN 0.579 nan 8.380 nan 0.000 0.514 53 S N -1.727 113.646 115.700 -0.546 0.000 2.447 53 S HA -0.111 4.359 4.470 0.000 0.000 0.233 53 S C 0.697 175.207 174.600 -0.150 0.000 1.006 53 S CA 0.784 58.861 58.200 -0.204 0.000 0.957 53 S CB -0.304 62.880 63.200 -0.026 0.000 0.773 53 S HN 0.560 nan 8.310 nan 0.000 0.507 54 D N 1.597 121.902 120.400 -0.158 0.000 2.312 54 D HA 0.204 4.844 4.640 0.000 0.000 0.211 54 D C 1.520 177.781 176.300 -0.066 0.000 0.964 54 D CA 1.075 55.023 54.000 -0.087 0.000 0.877 54 D CB -0.283 40.476 40.800 -0.068 0.000 0.924 54 D HN 0.641 nan 8.370 nan 0.000 0.515 55 G N 0.807 109.552 108.800 -0.091 0.000 2.144 55 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 55 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 55 G C -0.128 174.754 174.900 -0.030 0.000 0.988 55 G CA -0.374 44.709 45.100 -0.029 0.000 0.659 55 G HN 0.339 nan 8.290 nan 0.000 0.522 56 E N 1.411 121.561 120.200 -0.083 0.000 2.109 56 E HA 0.412 4.762 4.350 0.000 0.000 0.278 56 E C -2.464 174.074 176.600 -0.103 0.000 0.954 56 E CA -2.084 54.275 56.400 -0.068 0.000 0.779 56 E CB 1.508 31.165 29.700 -0.071 0.000 1.093 56 E HN 0.121 nan 8.360 nan 0.000 0.401 57 P HA -0.076 nan 4.420 nan 0.000 0.264 57 P C 0.192 177.378 177.300 -0.189 0.000 1.183 57 P CA 0.566 63.551 63.100 -0.192 0.000 0.763 57 P CB 0.331 31.882 31.700 -0.248 0.000 0.807 58 I N -0.287 120.174 120.570 -0.181 0.000 4.154 58 I HA 0.425 4.595 4.170 0.000 0.000 0.334 58 I C -0.477 175.643 176.117 0.004 0.000 1.371 58 I CA -0.090 61.167 61.300 -0.071 0.000 1.110 58 I CB 0.274 38.257 38.000 -0.029 0.000 1.085 58 I HN 0.124 nan 8.210 nan 0.000 0.398 59 Y N 1.094 121.228 120.300 -0.276 0.000 2.409 59 Y HA 0.587 5.137 4.550 -0.000 0.000 0.321 59 Y C -2.272 173.418 175.900 -0.349 0.000 1.209 59 Y CA -1.074 56.901 58.100 -0.207 0.000 1.086 59 Y CB 1.294 39.703 38.460 -0.086 0.000 1.320 59 Y HN 0.033 nan 8.280 nan 0.000 0.440 60 Y N 5.587 125.346 120.300 -0.901 0.000 2.470 60 Y HA 0.537 5.087 4.550 0.000 0.000 0.341 60 Y C -2.594 172.719 175.900 -0.979 0.000 1.021 60 Y CA -2.880 54.791 58.100 -0.715 0.000 1.025 60 Y CB 2.016 40.298 38.460 -0.296 0.000 1.266 60 Y HN 0.393 nan 8.280 nan 0.000 0.448 61 P HA 0.068 nan 4.420 nan 0.000 0.275 61 P C 0.472 177.740 177.300 -0.054 0.000 1.227 61 P CA 0.032 63.063 63.100 -0.114 0.000 0.781 61 P CB 1.266 33.028 31.700 0.104 0.000 0.906 62 D N 1.685 122.077 120.400 -0.013 0.000 2.182 62 D HA -0.145 4.495 4.640 0.000 0.000 0.201 62 D C 1.542 177.839 176.300 -0.006 0.000 0.986 62 D CA 2.015 56.012 54.000 -0.005 0.000 0.847 62 D CB -0.269 40.542 40.800 0.018 0.000 0.942 62 D HN 0.450 nan 8.370 nan 0.000 0.467 63 T N -1.379 113.182 114.554 0.012 0.000 2.777 63 T HA -0.088 4.262 4.350 0.000 0.000 0.266 63 T C 2.301 176.995 174.700 -0.010 0.000 1.040 63 T CA 0.598 62.704 62.100 0.010 0.000 1.141 63 T CB -0.553 68.335 68.868 0.033 0.000 0.868 63 T HN 0.156 nan 8.240 nan 0.000 0.444 64 L N 0.068 121.282 121.223 -0.014 0.000 2.552 64 L HA 0.193 4.533 4.340 0.000 0.000 0.227 64 L C 1.054 177.850 176.870 -0.122 0.000 1.146 64 L CA 0.130 54.942 54.840 -0.047 0.000 0.858 64 L CB -0.318 41.733 42.059 -0.014 0.000 0.969 64 L HN 0.182 nan 8.230 nan 0.000 0.451 65 K N 0.360 120.694 120.400 -0.110 0.000 2.472 65 K HA 0.119 4.439 4.320 0.000 0.000 0.280 65 K C 1.103 177.618 176.600 -0.141 0.000 1.028 65 K CA 0.850 57.043 56.287 -0.157 0.000 1.045 65 K CB 0.334 32.780 32.500 -0.091 0.000 0.902 65 K HN 0.250 nan 8.250 nan 0.000 0.478 66 G N 2.886 111.570 108.800 -0.195 0.000 2.213 66 G HA2 -0.306 3.654 3.960 0.000 0.000 0.236 66 G HA3 -0.306 3.654 3.960 0.000 0.000 0.236 66 G C 0.454 175.263 174.900 -0.152 0.000 0.991 66 G CA 0.367 45.376 45.100 -0.152 0.000 0.629 66 G HN 0.700 nan 8.290 nan 0.000 0.517 67 R N -0.718 119.679 120.500 -0.172 0.000 2.572 67 R HA 0.667 5.007 4.340 0.000 0.000 0.370 67 R C 0.046 176.242 176.300 -0.173 0.000 1.005 67 R CA 0.235 56.248 56.100 -0.145 0.000 1.146 67 R CB 0.939 31.176 30.300 -0.105 0.000 1.390 67 R HN 0.687 nan 8.270 nan 0.000 0.553 68 V N 0.754 120.508 119.914 -0.265 0.000 2.876 68 V HA 0.622 4.742 4.120 0.000 0.000 0.312 68 V C -1.508 174.365 176.094 -0.368 0.000 1.085 68 V CA -0.295 61.840 62.300 -0.275 0.000 0.945 68 V CB 2.549 34.237 31.823 -0.224 0.000 1.017 68 V HN 0.302 nan 8.190 nan 0.000 0.428 69 T N 7.205 121.678 114.554 -0.135 0.000 3.109 69 T HA 0.471 4.821 4.350 0.000 0.000 0.311 69 T C -0.898 173.900 174.700 0.163 0.000 1.011 69 T CA -0.100 62.021 62.100 0.035 0.000 1.026 69 T CB 1.302 70.172 68.868 0.003 0.000 1.047 69 T HN 0.712 nan 8.240 nan 0.000 0.448 70 I N 3.675 124.451 120.570 0.343 0.000 2.378 70 I HA 0.695 4.865 4.170 0.000 0.000 0.291 70 I C -0.235 176.054 176.117 0.287 0.000 0.992 70 I CA -0.086 61.418 61.300 0.340 0.000 1.154 70 I CB 0.839 39.062 38.000 0.372 0.000 1.315 70 I HN 0.828 nan 8.210 nan 0.000 0.448 71 S N 7.118 123.022 115.700 0.339 0.000 2.651 71 S HA 0.787 5.258 4.470 0.000 0.000 0.279 71 S C -0.947 173.908 174.600 0.426 0.000 1.148 71 S CA -1.026 57.367 58.200 0.323 0.000 0.837 71 S CB 2.201 65.567 63.200 0.276 0.000 1.138 71 S HN 0.840 nan 8.310 nan 0.000 0.478 72 R N -0.168 120.560 120.500 0.379 0.000 2.707 72 R HA 0.641 4.981 4.340 0.000 0.000 0.272 72 R C -2.237 174.292 176.300 0.381 0.000 1.011 72 R CA -0.692 55.636 56.100 0.380 0.000 0.893 72 R CB 1.548 32.031 30.300 0.304 0.000 1.233 72 R HN 0.575 nan 8.270 nan 0.000 0.464 73 D N 1.515 122.147 120.400 0.388 0.000 2.432 73 D HA 0.196 4.836 4.640 0.000 0.000 0.265 73 D C -0.216 176.242 176.300 0.262 0.000 1.160 73 D CA -0.455 53.726 54.000 0.301 0.000 0.911 73 D CB 0.991 41.992 40.800 0.335 0.000 1.052 73 D HN 0.503 nan 8.370 nan 0.000 0.508 74 N N 1.788 120.661 118.700 0.287 0.000 2.104 74 N HA -0.169 4.571 4.740 0.000 0.000 0.190 74 N C 1.689 177.313 175.510 0.191 0.000 1.024 74 N CA 1.372 54.621 53.050 0.332 0.000 0.853 74 N CB -0.023 38.583 38.487 0.198 0.000 1.008 74 N HN 0.514 nan 8.380 nan 0.000 0.424 75 A N 0.931 123.819 122.820 0.112 0.000 1.933 75 A HA -0.097 4.223 4.320 0.000 0.000 0.218 75 A C 1.922 179.514 177.584 0.012 0.000 1.175 75 A CA 1.316 53.386 52.037 0.055 0.000 0.628 75 A CB -0.222 18.807 19.000 0.048 0.000 0.814 75 A HN 0.253 nan 8.150 nan 0.000 0.444 76 K N -0.598 119.805 120.400 0.006 0.000 2.444 76 K HA 0.075 4.395 4.320 0.000 0.000 0.193 76 K C -0.396 176.082 176.600 -0.203 0.000 1.024 76 K CA 0.169 56.424 56.287 -0.053 0.000 1.077 76 K CB 0.122 32.627 32.500 0.007 0.000 0.833 76 K HN 0.417 nan 8.250 nan 0.000 0.517 77 K N 1.216 121.449 120.400 -0.277 0.000 3.077 77 K HA -0.149 4.171 4.320 0.000 0.000 0.264 77 K C -0.825 175.005 176.600 -1.283 0.000 1.008 77 K CA 0.718 56.527 56.287 -0.797 0.000 0.740 77 K CB -2.059 30.091 32.500 -0.584 0.000 1.273 77 K HN 0.146 nan 8.250 nan 0.000 0.477 78 T N 0.714 114.757 114.554 -0.851 0.000 2.876 78 T HA 0.566 4.916 4.350 0.000 0.000 0.289 78 T C -0.690 173.716 174.700 -0.490 0.000 1.014 78 T CA -0.855 60.826 62.100 -0.698 0.000 0.986 78 T CB 2.002 70.563 68.868 -0.511 0.000 1.021 78 T HN 0.245 nan 8.240 nan 0.000 0.458 79 L N 3.184 124.160 121.223 -0.412 0.000 2.329 79 L HA 0.725 5.065 4.340 0.000 0.000 0.279 79 L C -1.765 174.982 176.870 -0.205 0.000 1.014 79 L CA -0.456 54.343 54.840 -0.069 0.000 0.814 79 L CB 0.781 42.907 42.059 0.111 0.000 1.257 79 L HN 0.628 nan 8.230 nan 0.000 0.424 80 Y N 4.440 125.020 120.300 0.466 0.000 2.570 80 Y HA 0.750 5.300 4.550 -0.000 0.000 0.345 80 Y C -0.917 175.159 175.900 0.294 0.000 1.014 80 Y CA -0.954 57.368 58.100 0.370 0.000 1.063 80 Y CB 1.947 40.504 38.460 0.161 0.000 1.272 80 Y HN 0.527 nan 8.280 nan 0.000 0.477 81 L N 1.970 123.186 121.223 -0.012 0.000 2.470 81 L HA 0.528 4.868 4.340 0.000 0.000 0.268 81 L C -1.539 175.156 176.870 -0.292 0.000 0.964 81 L CA -0.422 54.153 54.840 -0.442 0.000 0.839 81 L CB 2.026 43.205 42.059 -1.467 0.000 1.276 81 L HN 0.698 nan 8.230 nan 0.000 0.403 82 Q N 5.332 125.023 119.800 -0.181 0.000 2.333 82 Q HA 0.673 5.013 4.340 0.000 0.000 0.267 82 Q C -1.242 174.651 176.000 -0.178 0.000 1.012 82 Q CA -0.481 55.224 55.803 -0.163 0.000 0.824 82 Q CB 2.920 31.595 28.738 -0.105 0.000 1.290 82 Q HN 0.682 nan 8.270 nan 0.000 0.449 83 M N 1.875 121.360 119.600 -0.192 0.000 2.386 83 M HA 0.475 4.955 4.480 0.000 0.000 0.293 83 M C -1.266 174.949 176.300 -0.142 0.000 1.120 83 M CA -0.342 54.858 55.300 -0.167 0.000 0.909 83 M CB 2.145 34.641 32.600 -0.173 0.000 1.661 83 M HN 0.796 nan 8.290 nan 0.000 0.452 84 S N 1.225 116.853 115.700 -0.120 0.000 2.677 84 S HA 0.693 5.163 4.470 0.000 0.000 0.304 84 S C -0.246 174.297 174.600 -0.095 0.000 1.108 84 S CA -0.488 57.648 58.200 -0.105 0.000 0.944 84 S CB 1.652 64.794 63.200 -0.096 0.000 1.127 84 S HN 0.874 nan 8.310 nan 0.000 0.511 85 S N 0.278 115.924 115.700 -0.090 0.000 3.628 85 S HA -0.116 4.354 4.470 0.000 0.000 0.373 85 S C 0.238 174.781 174.600 -0.095 0.000 0.968 85 S CA 0.149 58.297 58.200 -0.086 0.000 1.215 85 S CB -2.013 61.144 63.200 -0.072 0.000 0.912 85 S HN 0.640 nan 8.310 nan 0.000 0.495 86 L N 1.532 122.688 121.223 -0.112 0.000 2.514 86 L HA 0.157 4.497 4.340 0.000 0.000 0.280 86 L C 0.871 177.641 176.870 -0.167 0.000 1.223 86 L CA 0.203 54.970 54.840 -0.121 0.000 0.864 86 L CB 0.022 42.005 42.059 -0.127 0.000 1.118 86 L HN 0.645 nan 8.230 nan 0.000 0.494 87 N N 0.853 119.466 118.700 -0.145 0.000 2.653 87 N HA 0.284 5.024 4.740 0.000 0.000 0.294 87 N C 0.313 175.693 175.510 -0.217 0.000 1.305 87 N CA -0.798 52.128 53.050 -0.206 0.000 0.827 87 N CB 0.297 38.734 38.487 -0.084 0.000 1.415 87 N HN 0.216 nan 8.380 nan 0.000 0.546 88 F N -0.046 119.916 119.950 0.020 0.000 2.161 88 F HA -0.054 4.473 4.527 0.000 0.000 0.300 88 F C 1.728 177.549 175.800 0.035 0.000 1.089 88 F CA 1.323 59.337 58.000 0.025 0.000 1.282 88 F CB -0.441 38.571 39.000 0.019 0.000 1.010 88 F HN 0.612 nan 8.300 nan 0.000 0.485 89 E N -0.449 119.862 120.200 0.184 0.000 2.478 89 E HA -0.142 4.208 4.350 0.000 0.000 0.198 89 E C 1.135 177.803 176.600 0.113 0.000 1.046 89 E CA 0.681 57.159 56.400 0.130 0.000 0.870 89 E CB -0.175 29.584 29.700 0.098 0.000 0.818 89 E HN 0.391 nan 8.360 nan 0.000 0.527 90 D N 0.382 120.847 120.400 0.109 0.000 2.348 90 D HA -0.027 4.613 4.640 0.000 0.000 0.211 90 D C 0.117 176.552 176.300 0.226 0.000 0.998 90 D CA 0.468 54.562 54.000 0.155 0.000 0.873 90 D CB 0.157 41.006 40.800 0.082 0.000 0.925 90 D HN -0.030 nan 8.370 nan 0.000 0.524 91 T N 1.667 116.323 114.554 0.169 0.000 2.765 91 T HA 0.419 4.769 4.350 0.000 0.000 0.284 91 T C 0.222 175.008 174.700 0.143 0.000 0.946 91 T CA 0.059 62.262 62.100 0.171 0.000 1.185 91 T CB 0.573 69.537 68.868 0.161 0.000 0.887 91 T HN 0.126 nan 8.240 nan 0.000 0.532 92 A N 3.433 126.354 122.820 0.170 0.000 2.540 92 A HA 0.664 4.984 4.320 0.000 0.000 0.291 92 A C -1.796 175.800 177.584 0.020 0.000 1.083 92 A CA -0.903 51.129 52.037 -0.008 0.000 0.650 92 A CB 0.804 19.625 19.000 -0.298 0.000 1.292 92 A HN 0.632 nan 8.150 nan 0.000 0.435 93 L N 0.920 122.083 121.223 -0.099 0.000 2.257 93 L HA 0.659 4.999 4.340 0.000 0.000 0.290 93 L C -1.607 175.137 176.870 -0.211 0.000 1.044 93 L CA -0.090 54.684 54.840 -0.109 0.000 0.810 93 L CB 0.103 42.048 42.059 -0.190 0.000 1.193 93 L HN 0.504 nan 8.230 nan 0.000 0.425 94 Y N 5.235 125.507 120.300 -0.047 0.000 2.353 94 Y HA 0.429 4.979 4.550 -0.000 0.000 0.340 94 Y C -0.718 175.304 175.900 0.203 0.000 0.972 94 Y CA -0.032 58.154 58.100 0.143 0.000 1.157 94 Y CB 0.684 39.244 38.460 0.165 0.000 1.157 94 Y HN 0.447 nan 8.280 nan 0.000 0.495 95 Y N 1.935 122.520 120.300 0.475 0.000 2.387 95 Y HA 0.495 5.045 4.550 0.000 0.000 0.336 95 Y C 0.273 176.249 175.900 0.126 0.000 1.067 95 Y CA -1.486 56.821 58.100 0.346 0.000 1.114 95 Y CB 1.176 39.895 38.460 0.431 0.000 1.208 95 Y HN 0.658 nan 8.280 nan 0.000 0.458 96 c N 0.944 119.530 118.600 -0.024 0.000 2.358 96 c HA 0.994 5.564 4.570 0.000 0.000 0.342 96 c C -0.042 173.846 174.090 -0.337 0.000 1.234 96 c CA -0.891 55.077 56.329 -0.602 0.000 1.969 96 c CB -0.063 41.865 42.510 -0.968 0.000 2.346 96 c HN 0.971 nan 8.230 nan 0.000 0.525 97 A N 3.170 125.696 122.820 -0.489 0.000 2.455 97 A HA 0.779 5.099 4.320 0.000 0.000 0.300 97 A C -0.441 176.883 177.584 -0.433 0.000 1.040 97 A CA -0.620 51.028 52.037 -0.650 0.000 0.697 97 A CB 0.970 19.117 19.000 -1.421 0.000 1.265 97 A HN 1.032 nan 8.150 nan 0.000 0.407 98 R N 1.971 122.271 120.500 -0.334 0.000 2.441 98 R HA 0.554 4.894 4.340 0.000 0.000 0.284 98 R C -1.093 175.089 176.300 -0.196 0.000 1.070 98 R CA -0.348 55.610 56.100 -0.237 0.000 1.047 98 R CB 0.407 30.488 30.300 -0.366 0.000 1.016 98 R HN 0.704 nan 8.270 nan 0.000 0.477 99 L N 3.490 124.673 121.223 -0.065 0.000 2.289 99 L HA 0.310 4.650 4.340 0.000 0.000 0.285 99 L C -0.123 176.793 176.870 0.076 0.000 1.049 99 L CA -0.495 54.321 54.840 -0.039 0.000 0.804 99 L CB 1.509 43.550 42.059 -0.030 0.000 1.195 99 L HN 0.710 nan 8.230 nan 0.000 0.428 100 N N 0.679 119.390 118.700 0.018 0.000 2.408 100 N HA 0.103 4.843 4.740 0.000 0.000 0.280 100 N C 0.521 176.060 175.510 0.048 0.000 1.002 100 N CA -0.519 52.584 53.050 0.087 0.000 0.907 100 N CB 1.003 39.520 38.487 0.049 0.000 1.161 100 N HN 0.487 nan 8.380 nan 0.000 0.488 101 Y N 4.169 124.436 120.300 -0.054 0.000 2.165 101 Y HA -0.148 4.402 4.550 -0.000 0.000 0.286 101 Y C 1.973 177.876 175.900 0.005 0.000 1.155 101 Y CA 2.278 60.336 58.100 -0.070 0.000 1.164 101 Y CB -0.132 38.257 38.460 -0.119 0.000 0.978 101 Y HN 0.724 nan 8.280 nan 0.000 0.513 102 A N -0.978 121.872 122.820 0.050 0.000 1.929 102 A HA -0.079 4.241 4.320 0.000 0.000 0.216 102 A C 2.241 179.802 177.584 -0.040 0.000 1.176 102 A CA 1.741 53.766 52.037 -0.020 0.000 0.628 102 A CB -1.106 17.930 19.000 0.060 0.000 0.816 102 A HN 0.325 nan 8.150 nan 0.000 0.444 103 V N -3.000 116.910 119.914 -0.008 0.000 2.488 103 V HA -0.114 4.006 4.120 0.000 0.000 0.246 103 V C 1.351 177.476 176.094 0.051 0.000 1.046 103 V CA 1.388 63.688 62.300 -0.001 0.000 1.053 103 V CB -1.163 30.650 31.823 -0.015 0.000 0.679 103 V HN 0.692 nan 8.190 nan 0.000 0.458 104 Y N 0.447 120.659 120.300 -0.146 0.000 3.790 104 Y HA -0.041 4.509 4.550 0.000 0.000 0.226 104 Y C 0.255 176.091 175.900 -0.107 0.000 1.257 104 Y CA 0.766 58.770 58.100 -0.159 0.000 1.765 104 Y CB -1.142 37.213 38.460 -0.174 0.000 1.552 104 Y HN 0.394 nan 8.280 nan 0.000 0.650 105 G N -0.443 108.281 108.800 -0.127 0.000 2.488 105 G HA2 0.508 4.468 3.960 0.000 0.000 0.301 105 G HA3 0.508 4.468 3.960 0.000 0.000 0.301 105 G C -1.025 173.803 174.900 -0.119 0.000 1.339 105 G CA -0.859 44.164 45.100 -0.128 0.000 0.803 105 G HN 0.145 nan 8.290 nan 0.000 0.482 106 M N 1.806 121.327 119.600 -0.132 0.000 2.248 106 M HA 0.219 4.699 4.480 0.000 0.000 0.345 106 M C 1.092 177.336 176.300 -0.093 0.000 1.243 106 M CA 0.235 55.411 55.300 -0.206 0.000 1.090 106 M CB 0.781 33.146 32.600 -0.393 0.000 1.683 106 M HN 0.730 nan 8.290 nan 0.000 0.450 107 D N 1.400 121.711 120.400 -0.150 0.000 3.161 107 D HA 0.016 4.656 4.640 0.000 0.000 0.287 107 D C -0.323 175.840 176.300 -0.229 0.000 1.343 107 D CA 0.636 54.518 54.000 -0.197 0.000 1.070 107 D CB -0.245 40.422 40.800 -0.223 0.000 1.188 107 D HN 0.473 nan 8.370 nan 0.000 0.409 108 Y N -0.852 119.402 120.300 -0.076 0.000 2.387 108 Y HA 0.484 5.034 4.550 -0.000 0.000 0.330 108 Y C -0.547 175.332 175.900 -0.034 0.000 1.133 108 Y CA -0.828 57.279 58.100 0.010 0.000 1.152 108 Y CB 1.364 39.744 38.460 -0.133 0.000 1.215 108 Y HN -0.024 nan 8.280 nan 0.000 0.466 109 W N 0.403 121.719 121.300 0.027 0.000 2.915 109 W HA 0.659 5.319 4.660 0.000 0.000 0.337 109 W C 0.274 176.826 176.519 0.055 0.000 1.102 109 W CA -1.390 55.934 57.345 -0.034 0.000 1.224 109 W CB 1.159 30.488 29.460 -0.218 0.000 1.416 109 W HN 0.689 nan 8.180 nan 0.000 0.503 110 G N 0.395 109.401 108.800 0.344 0.000 2.516 110 G HA2 0.184 4.144 3.960 0.000 0.000 0.276 110 G HA3 0.184 4.144 3.960 0.000 0.000 0.276 110 G C 0.266 175.428 174.900 0.436 0.000 1.390 110 G CA -0.378 44.899 45.100 0.295 0.000 1.050 110 G HN 0.571 nan 8.290 nan 0.000 0.519 111 Q N -0.516 119.475 119.800 0.318 0.000 2.408 111 Q HA 0.279 4.619 4.340 0.000 0.000 0.205 111 Q C 1.111 177.244 176.000 0.222 0.000 0.919 111 Q CA 0.461 56.445 55.803 0.302 0.000 0.932 111 Q CB 0.491 29.330 28.738 0.169 0.000 1.058 111 Q HN 0.990 nan 8.270 nan 0.000 0.517 112 G N 1.123 110.003 108.800 0.133 0.000 2.712 112 G HA2 -0.195 3.765 3.960 0.000 0.000 0.686 112 G HA3 -0.195 3.765 3.960 0.000 0.000 0.686 112 G C -0.752 174.144 174.900 -0.007 0.000 1.321 112 G CA -0.195 44.791 45.100 -0.189 0.000 0.813 112 G HN 0.070 nan 8.290 nan 0.000 0.599 113 T N 0.703 115.291 114.554 0.056 0.000 2.928 113 T HA 0.682 5.032 4.350 0.000 0.000 0.296 113 T C 0.259 175.032 174.700 0.120 0.000 1.000 113 T CA 0.406 62.564 62.100 0.097 0.000 0.989 113 T CB 1.080 70.027 68.868 0.132 0.000 1.005 113 T HN 0.976 nan 8.240 nan 0.000 0.442 114 T N 3.995 118.598 114.554 0.082 0.000 2.817 114 T HA 0.514 4.864 4.350 0.000 0.000 0.293 114 T C -0.220 174.540 174.700 0.100 0.000 0.964 114 T CA -0.429 61.735 62.100 0.107 0.000 1.085 114 T CB 0.978 69.884 68.868 0.063 0.000 0.921 114 T HN 0.443 nan 8.240 nan 0.000 0.502 115 V N 4.038 124.048 119.914 0.161 0.000 2.384 115 V HA 0.419 4.539 4.120 0.000 0.000 0.287 115 V C 0.167 176.326 176.094 0.108 0.000 1.020 115 V CA -0.686 61.662 62.300 0.079 0.000 0.850 115 V CB 1.825 33.627 31.823 -0.036 0.000 0.987 115 V HN 0.981 nan 8.190 nan 0.000 0.436 116 T N 4.561 119.153 114.554 0.063 0.000 2.809 116 T HA 0.421 4.771 4.350 0.000 0.000 0.296 116 T C -0.209 174.529 174.700 0.062 0.000 1.015 116 T CA -0.331 61.816 62.100 0.078 0.000 0.954 116 T CB 1.265 70.174 68.868 0.069 0.000 0.950 116 T HN 0.311 nan 8.240 nan 0.000 0.450 117 V N 3.587 123.548 119.914 0.080 0.000 2.530 117 V HA 0.441 4.561 4.120 0.000 0.000 0.282 117 V C 0.459 176.629 176.094 0.126 0.000 1.048 117 V CA -0.110 62.190 62.300 0.001 0.000 0.997 117 V CB 1.326 33.070 31.823 -0.131 0.000 0.987 117 V HN 0.899 nan 8.190 nan 0.000 0.477 118 S N 2.418 118.148 115.700 0.049 0.000 2.599 118 S HA 0.745 5.215 4.470 0.000 0.000 0.294 118 S C -0.091 174.583 174.600 0.123 0.000 1.094 118 S CA -0.553 57.756 58.200 0.182 0.000 0.931 118 S CB 2.111 65.373 63.200 0.102 0.000 1.093 118 S HN 0.998 nan 8.310 nan 0.000 0.488 119 S N 0.000 115.874 115.700 0.290 0.000 2.498 119 S HA 0.000 4.470 4.470 0.000 0.000 0.327 119 S CA 0.000 58.348 58.200 0.246 0.000 1.107 119 S CB 0.000 63.446 63.200 0.410 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517