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 2azu_1_C DATA FIRST_RESID 1 DATA SEQUENCE AQcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSLPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.569 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.010 52.037 -0.045 0.000 0.836 1 A CB 0.000 18.941 19.000 -0.098 0.000 0.831 2 Q N -0.416 119.354 119.800 -0.051 0.000 2.141 2 Q HA 0.207 4.547 4.340 0.000 0.000 0.207 2 Q C 0.939 176.936 176.000 -0.006 0.000 0.996 2 Q CA 2.139 57.933 55.803 -0.016 0.000 0.850 2 Q CB -0.333 28.386 28.738 -0.032 0.000 0.952 2 Q HN 0.858 nan 8.270 nan 0.000 0.512 3 c N 1.742 120.276 118.600 -0.109 0.000 2.294 3 c HA 0.634 5.204 4.570 0.000 0.000 0.348 3 c C -0.371 173.243 174.090 -0.794 0.000 1.355 3 c CA -0.211 55.995 56.329 -0.205 0.000 1.774 3 c CB -1.749 40.694 42.510 -0.112 0.000 2.259 3 c HN 0.399 nan 8.230 nan 0.000 0.570 4 S N -0.780 114.457 115.700 -0.772 0.000 2.550 4 S HA 0.763 5.233 4.470 0.000 0.000 0.270 4 S C -1.222 173.055 174.600 -0.539 0.000 1.145 4 S CA -0.656 57.050 58.200 -0.824 0.000 0.852 4 S CB 1.870 64.796 63.200 -0.456 0.000 1.119 4 S HN 0.095 nan 8.310 nan 0.000 0.465 5 V N 0.808 120.438 119.914 -0.474 0.000 3.012 5 V HA 0.564 4.685 4.120 0.000 0.000 0.307 5 V C -1.993 173.939 176.094 -0.270 0.000 1.166 5 V CA -0.617 61.538 62.300 -0.241 0.000 0.974 5 V CB 2.189 33.965 31.823 -0.079 0.000 1.040 5 V HN 1.032 nan 8.190 nan 0.000 0.428 6 D N 5.205 125.489 120.400 -0.193 0.000 2.278 6 D HA 0.543 5.183 4.640 0.000 0.000 0.245 6 D C -0.706 175.496 176.300 -0.163 0.000 1.052 6 D CA 0.115 54.008 54.000 -0.178 0.000 0.834 6 D CB 2.643 43.371 40.800 -0.120 0.000 1.194 6 D HN 0.590 nan 8.370 nan 0.000 0.481 7 I N 0.805 121.262 120.570 -0.188 0.000 2.730 7 I HA 0.237 4.407 4.170 0.000 0.000 0.298 7 I C -1.257 174.840 176.117 -0.034 0.000 1.089 7 I CA -0.515 60.693 61.300 -0.155 0.000 1.041 7 I CB 2.043 39.825 38.000 -0.363 0.000 1.235 7 I HN 0.127 nan 8.210 nan 0.000 0.423 8 Q N 4.257 124.099 119.800 0.071 0.000 2.345 8 Q HA 0.660 5.000 4.340 0.000 0.000 0.268 8 Q C -0.746 175.430 176.000 0.294 0.000 1.054 8 Q CA -1.001 54.889 55.803 0.146 0.000 0.835 8 Q CB 2.384 31.181 28.738 0.100 0.000 1.339 8 Q HN 0.811 nan 8.270 nan 0.000 0.447 9 G N 1.460 110.423 108.800 0.271 0.000 2.513 9 G HA2 0.524 4.484 3.960 0.000 0.000 0.317 9 G HA3 0.524 4.484 3.960 0.000 0.000 0.317 9 G C -0.979 173.981 174.900 0.100 0.000 1.277 9 G CA -0.445 44.713 45.100 0.095 0.000 0.955 9 G HN 0.645 nan 8.290 nan 0.000 0.484 10 N N -0.032 118.673 118.700 0.009 0.000 2.890 10 N HA 0.328 5.068 4.740 0.000 0.000 0.317 10 N C 0.048 175.643 175.510 0.142 0.000 1.355 10 N CA -0.988 52.124 53.050 0.103 0.000 0.803 10 N CB 1.007 39.521 38.487 0.045 0.000 1.465 10 N HN 0.148 nan 8.380 nan 0.000 0.591 11 D N -0.770 119.671 120.400 0.068 0.000 2.350 11 D HA -0.074 4.566 4.640 0.000 0.000 0.216 11 D C 0.496 176.785 176.300 -0.019 0.000 0.968 11 D CA 0.935 54.947 54.000 0.020 0.000 0.894 11 D CB 0.053 40.855 40.800 0.002 0.000 0.909 11 D HN 0.495 nan 8.370 nan 0.000 0.520 12 Q N -0.376 119.408 119.800 -0.027 0.000 2.320 12 Q HA 0.137 4.477 4.340 0.000 0.000 0.201 12 Q C 0.855 176.793 176.000 -0.103 0.000 0.910 12 Q CA -0.255 55.517 55.803 -0.051 0.000 0.946 12 Q CB 0.459 29.177 28.738 -0.032 0.000 1.062 12 Q HN 0.285 nan 8.270 nan 0.000 0.503 13 M N 0.601 120.110 119.600 -0.151 0.000 2.427 13 M HA -0.256 4.224 4.480 0.000 0.000 0.204 13 M C -1.365 174.761 176.300 -0.289 0.000 0.413 13 M CA 0.747 55.868 55.300 -0.298 0.000 0.507 13 M CB -0.721 31.673 32.600 -0.343 0.000 1.823 13 M HN 0.210 nan 8.290 nan 0.000 0.859 14 Q N -0.279 119.374 119.800 -0.246 0.000 2.451 14 Q HA 0.686 5.026 4.340 0.000 0.000 0.281 14 Q C -1.180 174.732 176.000 -0.146 0.000 1.099 14 Q CA -0.847 54.852 55.803 -0.173 0.000 0.806 14 Q CB 1.772 30.483 28.738 -0.046 0.000 1.419 14 Q HN 0.276 nan 8.270 nan 0.000 0.427 15 F N 1.566 121.524 119.950 0.013 0.000 2.403 15 F HA 0.198 4.725 4.527 0.000 0.000 0.326 15 F C 1.332 177.183 175.800 0.086 0.000 1.081 15 F CA -1.066 56.980 58.000 0.077 0.000 1.041 15 F CB 0.800 39.942 39.000 0.236 0.000 1.234 15 F HN 0.570 nan 8.300 nan 0.000 0.503 16 N N -0.429 118.443 118.700 0.288 0.000 2.449 16 N HA -0.024 4.716 4.740 0.000 0.000 0.191 16 N C -0.069 175.540 175.510 0.164 0.000 1.161 16 N CA 0.336 53.488 53.050 0.170 0.000 0.863 16 N CB 0.202 38.753 38.487 0.108 0.000 0.980 16 N HN 0.517 nan 8.380 nan 0.000 0.458 17 T N -0.825 113.870 114.554 0.234 0.000 2.889 17 T HA 0.410 4.761 4.350 0.000 0.000 0.315 17 T C -1.107 173.837 174.700 0.407 0.000 1.291 17 T CA -0.728 61.516 62.100 0.241 0.000 1.028 17 T CB 0.862 69.830 68.868 0.167 0.000 1.235 17 T HN 0.124 nan 8.240 nan 0.000 0.491 18 N N 0.984 119.879 118.700 0.325 0.000 2.194 18 N HA 0.569 5.309 4.740 0.000 0.000 0.231 18 N C -0.818 174.834 175.510 0.235 0.000 1.247 18 N CA -0.300 52.901 53.050 0.252 0.000 0.884 18 N CB 1.452 40.007 38.487 0.113 0.000 1.146 18 N HN 0.711 nan 8.380 nan 0.000 0.516 19 A N 0.825 123.862 122.820 0.363 0.000 2.513 19 A HA 0.611 4.931 4.320 0.000 0.000 0.296 19 A C -1.526 176.245 177.584 0.312 0.000 1.052 19 A CA -0.414 51.811 52.037 0.314 0.000 0.714 19 A CB 0.987 20.088 19.000 0.170 0.000 1.279 19 A HN 0.094 nan 8.150 nan 0.000 0.397 20 I N 2.028 122.789 120.570 0.319 0.000 2.498 20 I HA 0.476 4.647 4.170 0.000 0.000 0.290 20 I C -0.325 175.852 176.117 0.101 0.000 1.032 20 I CA -0.508 60.894 61.300 0.171 0.000 1.073 20 I CB 2.742 40.819 38.000 0.129 0.000 1.251 20 I HN 0.678 nan 8.210 nan 0.000 0.426 21 T N 4.232 118.813 114.554 0.046 0.000 2.770 21 T HA 0.531 4.881 4.350 0.000 0.000 0.283 21 T C -0.299 174.345 174.700 -0.094 0.000 0.988 21 T CA -0.674 61.430 62.100 0.008 0.000 0.957 21 T CB 1.683 70.574 68.868 0.039 0.000 0.930 21 T HN 0.139 nan 8.240 nan 0.000 0.443 22 V N 2.826 122.623 119.914 -0.194 0.000 2.439 22 V HA 0.301 4.421 4.120 0.000 0.000 0.282 22 V C 0.183 176.207 176.094 -0.118 0.000 1.039 22 V CA -0.715 61.367 62.300 -0.362 0.000 0.913 22 V CB 1.495 32.995 31.823 -0.539 0.000 0.983 22 V HN 0.930 nan 8.190 nan 0.000 0.460 23 D N 2.971 123.352 120.400 -0.032 0.000 2.312 23 D HA 0.173 4.813 4.640 0.000 0.000 0.252 23 D C 1.141 177.443 176.300 0.002 0.000 1.150 23 D CA -0.181 53.824 54.000 0.009 0.000 0.870 23 D CB 1.025 41.849 40.800 0.040 0.000 1.153 23 D HN 0.532 nan 8.370 nan 0.000 0.457 24 K N 1.379 121.782 120.400 0.004 0.000 2.173 24 K HA -0.191 4.129 4.320 0.000 0.000 0.207 24 K C 1.377 177.983 176.600 0.010 0.000 1.046 24 K CA 1.576 57.868 56.287 0.008 0.000 0.929 24 K CB 0.026 32.535 32.500 0.014 0.000 0.720 24 K HN 0.511 nan 8.250 nan 0.000 0.453 25 S N -0.604 115.102 115.700 0.011 0.000 2.603 25 S HA 0.040 4.510 4.470 0.000 0.000 0.220 25 S C 0.595 175.199 174.600 0.007 0.000 0.967 25 S CA -0.350 57.856 58.200 0.009 0.000 0.920 25 S CB -0.603 62.602 63.200 0.008 0.000 0.773 25 S HN 0.183 nan 8.310 nan 0.000 0.529 26 c N 2.638 121.247 118.600 0.015 0.000 2.514 26 c HA 0.420 4.991 4.570 0.000 0.000 0.392 26 c C 1.612 175.699 174.090 -0.005 0.000 1.294 26 c CA -0.553 55.784 56.329 0.014 0.000 1.957 26 c CB 0.550 43.101 42.510 0.069 0.000 2.541 26 c HN 0.450 nan 8.230 nan 0.000 0.569 27 K N 0.927 121.315 120.400 -0.019 0.000 2.167 27 K HA -0.028 4.293 4.320 0.000 0.000 0.203 27 K C 0.871 177.447 176.600 -0.041 0.000 1.052 27 K CA 1.078 57.352 56.287 -0.022 0.000 0.956 27 K CB 0.011 32.498 32.500 -0.022 0.000 0.735 27 K HN 0.912 nan 8.250 nan 0.000 0.451 28 Q N -1.723 118.034 119.800 -0.071 0.000 2.501 28 Q HA 0.502 4.842 4.340 0.000 0.000 0.288 28 Q C -1.360 174.533 176.000 -0.178 0.000 1.051 28 Q CA -1.043 54.678 55.803 -0.137 0.000 0.788 28 Q CB 1.573 30.237 28.738 -0.125 0.000 1.469 28 Q HN -0.055 nan 8.270 nan 0.000 0.416 29 F N 0.301 119.900 119.950 -0.586 0.000 2.581 29 F HA 0.589 5.116 4.527 0.000 0.000 0.311 29 F C -1.443 173.995 175.800 -0.603 0.000 1.113 29 F CA -0.210 57.423 58.000 -0.610 0.000 0.935 29 F CB 2.725 41.261 39.000 -0.773 0.000 1.232 29 F HN 0.654 nan 8.300 nan 0.000 0.445 30 T N 4.892 118.904 114.554 -0.904 0.000 2.829 30 T HA 0.595 4.945 4.350 0.000 0.000 0.280 30 T C -1.193 173.125 174.700 -0.637 0.000 0.999 30 T CA -0.591 61.166 62.100 -0.572 0.000 0.983 30 T CB 1.730 70.337 68.868 -0.436 0.000 0.968 30 T HN 0.337 nan 8.240 nan 0.000 0.446 31 V N 4.659 124.304 119.914 -0.449 0.000 2.357 31 V HA 0.396 4.516 4.120 0.000 0.000 0.284 31 V C -0.385 175.442 176.094 -0.446 0.000 1.018 31 V CA -0.982 60.964 62.300 -0.591 0.000 0.841 31 V CB 1.311 32.452 31.823 -1.138 0.000 0.991 31 V HN 0.776 nan 8.190 nan 0.000 0.437 32 N N 4.766 123.245 118.700 -0.369 0.000 2.469 32 N HA 0.426 5.166 4.740 0.000 0.000 0.253 32 N C -0.892 174.492 175.510 -0.210 0.000 0.970 32 N CA -0.416 52.488 53.050 -0.243 0.000 0.940 32 N CB 2.378 40.747 38.487 -0.196 0.000 1.128 32 N HN 0.503 nan 8.380 nan 0.000 0.503 33 L N 2.376 123.514 121.223 -0.142 0.000 2.282 33 L HA 0.490 4.830 4.340 0.000 0.000 0.288 33 L C -0.205 176.671 176.870 0.011 0.000 1.033 33 L CA -0.269 54.538 54.840 -0.055 0.000 0.807 33 L CB 1.004 43.081 42.059 0.031 0.000 1.209 33 L HN 0.503 nan 8.230 nan 0.000 0.423 34 S N 4.602 120.325 115.700 0.038 0.000 2.542 34 S HA 0.779 5.249 4.470 0.000 0.000 0.293 34 S C -1.012 173.647 174.600 0.098 0.000 1.089 34 S CA -0.822 57.409 58.200 0.051 0.000 0.961 34 S CB 1.764 64.975 63.200 0.019 0.000 1.062 34 S HN 0.424 nan 8.310 nan 0.000 0.483 35 L N 3.310 124.592 121.223 0.098 0.000 2.337 35 L HA 0.498 4.838 4.340 0.000 0.000 0.269 35 L C -1.765 175.153 176.870 0.079 0.000 1.018 35 L CA -1.687 53.228 54.840 0.125 0.000 0.876 35 L CB 1.622 43.762 42.059 0.135 0.000 1.236 35 L HN 0.568 nan 8.230 nan 0.000 0.436 36 P HA 0.107 nan 4.420 nan 0.000 0.249 36 P C 0.703 178.027 177.300 0.040 0.000 1.229 36 P CA 0.136 63.265 63.100 0.047 0.000 0.788 36 P CB 0.712 32.438 31.700 0.043 0.000 1.072 37 G N 0.737 109.565 108.800 0.046 0.000 2.489 37 G HA2 0.096 4.056 3.960 0.000 0.000 0.271 37 G HA3 0.096 4.056 3.960 0.000 0.000 0.271 37 G C 0.721 175.630 174.900 0.015 0.000 1.427 37 G CA -0.318 44.801 45.100 0.030 0.000 1.057 37 G HN 0.047 nan 8.290 nan 0.000 0.532 38 N N -1.512 117.191 118.700 0.004 0.000 2.239 38 N HA 0.112 4.853 4.740 0.000 0.000 0.208 38 N C 0.480 175.983 175.510 -0.011 0.000 1.200 38 N CA -0.064 52.986 53.050 -0.001 0.000 0.895 38 N CB 0.786 39.273 38.487 0.001 0.000 1.085 38 N HN 0.226 nan 8.380 nan 0.000 0.500 39 L N 3.266 124.474 121.223 -0.025 0.000 2.436 39 L HA 0.309 4.649 4.340 0.000 0.000 0.265 39 L C -1.875 174.966 176.870 -0.048 0.000 1.168 39 L CA -1.456 53.361 54.840 -0.037 0.000 0.815 39 L CB 0.447 42.472 42.059 -0.057 0.000 1.109 39 L HN -0.115 nan 8.230 nan 0.000 0.462 40 P HA 0.038 nan 4.420 nan 0.000 0.274 40 P C -0.088 177.186 177.300 -0.043 0.000 1.237 40 P CA -0.528 62.558 63.100 -0.023 0.000 0.793 40 P CB 1.084 32.786 31.700 0.003 0.000 0.977 41 K N 1.924 122.314 120.400 -0.017 0.000 2.113 41 K HA -0.211 4.109 4.320 0.000 0.000 0.208 41 K C 1.562 178.217 176.600 0.092 0.000 1.047 41 K CA 2.041 58.330 56.287 0.003 0.000 0.928 41 K CB -0.313 32.217 32.500 0.050 0.000 0.716 41 K HN 0.499 nan 8.250 nan 0.000 0.446 42 N N -0.025 118.751 118.700 0.126 0.000 2.550 42 N HA -0.094 4.646 4.740 0.000 0.000 0.186 42 N C 1.259 176.950 175.510 0.303 0.000 1.110 42 N CA 0.890 54.076 53.050 0.227 0.000 0.912 42 N CB 0.230 38.800 38.487 0.140 0.000 0.968 42 N HN 0.074 nan 8.380 nan 0.000 0.448 43 V N -0.845 119.156 119.914 0.144 0.000 3.371 43 V HA 0.278 4.398 4.120 0.000 0.000 0.246 43 V C 0.672 176.645 176.094 -0.202 0.000 1.303 43 V CA 0.489 62.857 62.300 0.113 0.000 1.156 43 V CB 0.142 31.994 31.823 0.049 0.000 0.929 43 V HN 0.277 nan 8.190 nan 0.000 0.459 44 M N 0.788 120.119 119.600 -0.449 0.000 3.470 44 M HA 0.522 5.002 4.480 0.000 0.000 0.454 44 M C 0.396 176.199 176.300 -0.827 0.000 1.631 44 M CA -0.413 54.498 55.300 -0.649 0.000 0.732 44 M CB 0.246 32.655 32.600 -0.319 0.000 1.454 44 M HN 0.132 nan 8.290 nan 0.000 0.521 45 G N 0.776 109.081 108.800 -0.824 0.000 2.414 45 G HA2 0.341 4.301 3.960 0.000 0.000 0.236 45 G HA3 0.341 4.301 3.960 0.000 0.000 0.236 45 G C -0.774 173.942 174.900 -0.306 0.000 1.293 45 G CA 0.066 44.963 45.100 -0.337 0.000 0.869 45 G HN 0.597 nan 8.290 nan 0.000 0.556 46 H N 0.008 119.140 119.070 0.103 0.000 2.747 46 H HA 0.421 4.978 4.556 0.000 0.000 0.371 46 H C 0.201 175.683 175.328 0.257 0.000 1.161 46 H CA -0.736 55.421 56.048 0.182 0.000 1.167 46 H CB 2.091 31.955 29.762 0.170 0.000 1.732 46 H HN 0.807 nan 8.280 nan 0.000 0.544 47 N N -0.217 118.758 118.700 0.459 0.000 2.774 47 N HA 0.324 5.064 4.740 0.000 0.000 0.264 47 N C -1.561 174.277 175.510 0.547 0.000 1.415 47 N CA -0.974 52.332 53.050 0.428 0.000 0.815 47 N CB 2.553 41.249 38.487 0.349 0.000 1.514 47 N HN 0.428 nan 8.380 nan 0.000 0.523 48 W N 1.614 123.064 121.300 0.250 0.000 2.538 48 W HA 0.607 5.267 4.660 0.000 0.000 0.322 48 W C -2.001 174.537 176.519 0.032 0.000 1.028 48 W CA -0.360 57.086 57.345 0.168 0.000 1.228 48 W CB 1.162 30.616 29.460 -0.009 0.000 1.356 48 W HN 0.345 nan 8.180 nan 0.000 0.452 49 V N 7.445 127.047 119.914 -0.521 0.000 2.735 49 V HA 0.529 4.649 4.120 0.000 0.000 0.310 49 V C -1.040 174.268 176.094 -1.309 0.000 1.061 49 V CA -1.073 60.803 62.300 -0.707 0.000 0.913 49 V CB 1.519 32.986 31.823 -0.593 0.000 1.005 49 V HN 0.439 nan 8.190 nan 0.000 0.428 50 L N 4.319 124.998 121.223 -0.906 0.000 2.341 50 L HA 0.950 5.290 4.340 0.000 0.000 0.278 50 L C -0.078 176.627 176.870 -0.277 0.000 1.005 50 L CA 0.466 54.886 54.840 -0.700 0.000 0.818 50 L CB 1.936 43.596 42.059 -0.665 0.000 1.259 50 L HN 0.958 nan 8.230 nan 0.000 0.418 51 S N 0.941 116.636 115.700 -0.007 0.000 2.656 51 S HA 0.696 5.166 4.470 0.000 0.000 0.273 51 S C -0.396 174.357 174.600 0.255 0.000 1.168 51 S CA -0.211 58.085 58.200 0.160 0.000 0.817 51 S CB 0.916 64.272 63.200 0.259 0.000 1.146 51 S HN 0.906 nan 8.310 nan 0.000 0.475 52 T N -0.954 113.716 114.554 0.192 0.000 2.802 52 T HA 0.568 4.918 4.350 0.000 0.000 0.305 52 T C 1.649 176.363 174.700 0.024 0.000 1.053 52 T CA -0.180 61.942 62.100 0.037 0.000 1.058 52 T CB 0.323 69.158 68.868 -0.054 0.000 0.988 52 T HN 1.351 nan 8.240 nan 0.000 0.539 53 A N 1.456 124.247 122.820 -0.049 0.000 1.933 53 A HA 0.162 4.482 4.320 0.000 0.000 0.218 53 A C 2.633 180.183 177.584 -0.057 0.000 1.175 53 A CA 1.667 53.679 52.037 -0.042 0.000 0.628 53 A CB -1.488 17.472 19.000 -0.066 0.000 0.814 53 A HN 1.259 nan 8.150 nan 0.000 0.444 54 A N -0.662 122.123 122.820 -0.060 0.000 2.067 54 A HA -0.113 4.207 4.320 0.000 0.000 0.219 54 A C 1.554 179.109 177.584 -0.047 0.000 1.158 54 A CA 1.724 53.728 52.037 -0.054 0.000 0.661 54 A CB -0.304 18.666 19.000 -0.049 0.000 0.801 54 A HN 0.441 nan 8.150 nan 0.000 0.452 55 D N -1.379 119.004 120.400 -0.028 0.000 2.367 55 D HA 0.030 4.670 4.640 0.000 0.000 0.207 55 D C 1.724 177.993 176.300 -0.051 0.000 1.034 55 D CA 0.377 54.366 54.000 -0.018 0.000 0.861 55 D CB -0.111 40.704 40.800 0.025 0.000 0.943 55 D HN 0.531 nan 8.370 nan 0.000 0.515 56 M N 0.574 120.112 119.600 -0.102 0.000 2.082 56 M HA -0.320 4.160 4.480 0.000 0.000 0.258 56 M C 2.123 178.195 176.300 -0.380 0.000 1.069 56 M CA 1.731 56.830 55.300 -0.336 0.000 1.102 56 M CB 0.099 32.447 32.600 -0.420 0.000 1.336 56 M HN -0.171 nan 8.290 nan 0.000 0.404 57 Q N 0.079 119.733 119.800 -0.243 0.000 2.096 57 Q HA -0.111 4.229 4.340 0.000 0.000 0.204 57 Q C 1.811 177.730 176.000 -0.135 0.000 0.982 57 Q CA 2.438 58.128 55.803 -0.188 0.000 0.850 57 Q CB -0.839 27.821 28.738 -0.130 0.000 0.901 57 Q HN 0.680 nan 8.270 nan 0.000 0.422 58 G N -1.123 107.621 108.800 -0.095 0.000 2.430 58 G HA2 -0.108 3.853 3.960 0.000 0.000 0.216 58 G HA3 -0.108 3.853 3.960 0.000 0.000 0.216 58 G C 1.380 176.255 174.900 -0.042 0.000 1.146 58 G CA 0.698 45.764 45.100 -0.056 0.000 0.793 58 G HN 0.290 nan 8.290 nan 0.000 0.537 59 V N 0.512 120.402 119.914 -0.039 0.000 2.358 59 V HA -0.137 3.983 4.120 0.000 0.000 0.246 59 V C 2.958 179.063 176.094 0.018 0.000 1.047 59 V CA 1.276 63.595 62.300 0.032 0.000 1.035 59 V CB -0.164 31.754 31.823 0.159 0.000 0.658 59 V HN 0.233 nan 8.190 nan 0.000 0.452 60 V N -0.245 119.614 119.914 -0.090 0.000 2.307 60 V HA -0.260 3.860 4.120 0.000 0.000 0.245 60 V C 2.596 178.659 176.094 -0.051 0.000 1.045 60 V CA 2.683 64.932 62.300 -0.085 0.000 1.024 60 V CB -0.852 30.838 31.823 -0.222 0.000 0.651 60 V HN 0.591 nan 8.190 nan 0.000 0.449 61 T N -0.372 114.143 114.554 -0.064 0.000 2.708 61 T HA -0.184 4.166 4.350 0.000 0.000 0.266 61 T C 1.621 176.310 174.700 -0.018 0.000 1.037 61 T CA 1.723 63.796 62.100 -0.045 0.000 1.146 61 T CB -0.358 68.480 68.868 -0.050 0.000 0.865 61 T HN 0.461 nan 8.240 nan 0.000 0.435 62 D N 0.580 120.975 120.400 -0.009 0.000 2.224 62 D HA 0.036 4.677 4.640 0.000 0.000 0.205 62 D C 2.269 178.584 176.300 0.025 0.000 0.965 62 D CA 0.819 54.822 54.000 0.004 0.000 0.852 62 D CB -0.652 40.149 40.800 0.002 0.000 0.947 62 D HN 0.465 nan 8.370 nan 0.000 0.494 63 G N 1.156 109.982 108.800 0.045 0.000 2.433 63 G HA2 -0.273 3.688 3.960 0.000 0.000 0.216 63 G HA3 -0.273 3.688 3.960 0.000 0.000 0.216 63 G C 1.546 176.551 174.900 0.174 0.000 1.186 63 G CA 0.784 45.942 45.100 0.096 0.000 0.779 63 G HN 0.210 nan 8.290 nan 0.000 0.543 64 M N 1.011 120.672 119.600 0.102 0.000 2.089 64 M HA -0.146 4.334 4.480 0.000 0.000 0.257 64 M C 2.683 179.070 176.300 0.146 0.000 1.071 64 M CA 2.229 57.578 55.300 0.082 0.000 1.096 64 M CB -0.199 32.370 32.600 -0.051 0.000 1.330 64 M HN 0.278 nan 8.290 nan 0.000 0.403 65 A N -0.812 122.046 122.820 0.064 0.000 2.015 65 A HA -0.092 4.228 4.320 0.000 0.000 0.219 65 A C 2.034 179.629 177.584 0.018 0.000 1.163 65 A CA 1.903 53.961 52.037 0.034 0.000 0.646 65 A CB -0.684 18.322 19.000 0.009 0.000 0.806 65 A HN 0.651 nan 8.150 nan 0.000 0.448 66 S N -1.068 114.639 115.700 0.011 0.000 2.489 66 S HA 0.374 4.844 4.470 0.000 0.000 0.228 66 S C 1.148 175.661 174.600 -0.145 0.000 0.995 66 S CA 0.717 58.888 58.200 -0.050 0.000 0.934 66 S CB -0.480 62.691 63.200 -0.047 0.000 0.771 66 S HN 1.681 nan 8.310 nan 0.000 0.522 67 G N 0.873 109.534 108.800 -0.233 0.000 2.756 67 G HA2 -0.158 3.802 3.960 0.000 0.000 0.678 67 G HA3 -0.158 3.802 3.960 0.000 0.000 0.678 67 G C 0.109 174.373 174.900 -1.060 0.000 1.349 67 G CA -0.242 44.540 45.100 -0.531 0.000 0.847 67 G HN 0.278 nan 8.290 nan 0.000 0.548 68 L N -0.122 120.491 121.223 -1.017 0.000 2.083 68 L HA 0.074 4.414 4.340 0.000 0.000 0.209 68 L C 2.252 178.906 176.870 -0.361 0.000 1.083 68 L CA 3.033 57.414 54.840 -0.765 0.000 0.752 68 L CB -0.507 41.393 42.059 -0.265 0.000 0.899 68 L HN 0.767 nan 8.230 nan 0.000 0.433 69 D N -0.775 119.478 120.400 -0.245 0.000 2.218 69 D HA -0.156 4.484 4.640 0.000 0.000 0.204 69 D C 1.455 177.682 176.300 -0.122 0.000 0.976 69 D CA 0.916 54.836 54.000 -0.133 0.000 0.853 69 D CB 0.116 40.858 40.800 -0.096 0.000 0.939 69 D HN 0.170 nan 8.370 nan 0.000 0.481 70 K N 0.590 120.884 120.400 -0.177 0.000 2.410 70 K HA 0.064 4.384 4.320 0.000 0.000 0.200 70 K C -0.317 176.220 176.600 -0.105 0.000 1.023 70 K CA 0.045 56.261 56.287 -0.118 0.000 1.149 70 K CB 0.268 32.700 32.500 -0.113 0.000 0.859 70 K HN 0.025 nan 8.250 nan 0.000 0.514 71 D N 0.308 120.628 120.400 -0.134 0.000 2.772 71 D HA -0.208 4.432 4.640 0.000 0.000 0.233 71 D C -0.762 175.572 176.300 0.056 0.000 1.143 71 D CA 0.510 54.498 54.000 -0.020 0.000 0.700 71 D CB -2.049 38.798 40.800 0.078 0.000 1.076 71 D HN 0.249 nan 8.370 nan 0.000 0.430 72 Y N -2.448 117.845 120.300 -0.013 0.000 3.152 72 Y HA -0.273 4.278 4.550 0.001 0.000 0.212 72 Y C 0.439 176.327 175.900 -0.020 0.000 1.198 72 Y CA 0.621 58.697 58.100 -0.040 0.000 1.220 72 Y CB -1.329 37.088 38.460 -0.071 0.000 1.326 72 Y HN 0.388 nan 8.280 nan 0.000 0.562 73 L N 0.098 121.342 121.223 0.035 0.000 2.436 73 L HA 0.332 4.673 4.340 0.000 0.000 0.268 73 L C 0.170 177.019 176.870 -0.035 0.000 0.974 73 L CA -1.165 53.669 54.840 -0.009 0.000 0.826 73 L CB 2.094 44.083 42.059 -0.117 0.000 1.291 73 L HN 0.028 nan 8.230 nan 0.000 0.406 74 K N 4.233 124.620 120.400 -0.021 0.000 2.436 74 K HA 0.177 4.498 4.320 0.000 0.000 0.282 74 K C -2.290 174.290 176.600 -0.034 0.000 1.044 74 K CA -1.146 55.128 56.287 -0.021 0.000 1.028 74 K CB 0.658 33.153 32.500 -0.009 0.000 0.919 74 K HN 0.163 nan 8.250 nan 0.000 0.474 75 P HA -0.051 nan 4.420 nan 0.000 0.265 75 P C -1.085 176.211 177.300 -0.006 0.000 1.193 75 P CA 0.343 63.433 63.100 -0.017 0.000 0.765 75 P CB 0.387 32.082 31.700 -0.009 0.000 0.823 76 D N -0.451 119.953 120.400 0.006 0.000 2.751 76 D HA -0.193 4.447 4.640 0.000 0.000 0.233 76 D C -0.088 176.219 176.300 0.011 0.000 1.149 76 D CA 0.962 54.973 54.000 0.018 0.000 0.682 76 D CB -1.014 39.798 40.800 0.020 0.000 1.068 76 D HN 0.486 nan 8.370 nan 0.000 0.429 77 D N 0.591 120.990 120.400 -0.002 0.000 2.363 77 D HA 0.045 4.685 4.640 0.000 0.000 0.263 77 D C 1.315 177.625 176.300 0.016 0.000 1.258 77 D CA 0.425 54.426 54.000 0.002 0.000 0.907 77 D CB 0.802 41.596 40.800 -0.011 0.000 1.107 77 D HN 0.164 nan 8.370 nan 0.000 0.495 78 S N 4.163 119.875 115.700 0.020 0.000 2.442 78 S HA -0.173 4.297 4.470 0.000 0.000 0.236 78 S C 1.583 176.203 174.600 0.033 0.000 1.007 78 S CA 0.628 58.844 58.200 0.027 0.000 0.965 78 S CB -0.016 63.197 63.200 0.023 0.000 0.773 78 S HN 0.546 nan 8.310 nan 0.000 0.504 79 R N 0.679 121.199 120.500 0.033 0.000 2.275 79 R HA 0.215 4.555 4.340 0.000 0.000 0.199 79 R C -0.315 176.017 176.300 0.053 0.000 0.989 79 R CA 0.171 56.298 56.100 0.045 0.000 1.016 79 R CB -0.106 30.222 30.300 0.045 0.000 0.918 79 R HN 0.257 nan 8.270 nan 0.000 0.473 80 V N 1.891 121.829 119.914 0.039 0.000 2.385 80 V HA 0.090 4.210 4.120 0.000 0.000 0.269 80 V C 1.384 177.487 176.094 0.014 0.000 1.043 80 V CA -0.082 62.232 62.300 0.022 0.000 0.906 80 V CB 1.237 33.061 31.823 0.003 0.000 0.995 80 V HN 0.173 nan 8.190 nan 0.000 0.467 81 I N 3.543 124.089 120.570 -0.041 0.000 2.286 81 I HA 0.131 4.301 4.170 0.000 0.000 0.245 81 I C 1.105 177.149 176.117 -0.122 0.000 1.104 81 I CA 1.347 62.592 61.300 -0.093 0.000 1.397 81 I CB 0.095 37.981 38.000 -0.189 0.000 1.072 81 I HN 0.711 nan 8.210 nan 0.000 0.417 82 A N -0.288 122.445 122.820 -0.145 0.000 2.604 82 A HA 0.682 5.002 4.320 0.000 0.000 0.295 82 A C -1.372 176.285 177.584 0.121 0.000 1.067 82 A CA -0.449 51.564 52.037 -0.041 0.000 0.683 82 A CB 0.981 19.839 19.000 -0.237 0.000 1.281 82 A HN 0.486 nan 8.150 nan 0.000 0.407 83 H N -1.532 117.604 119.070 0.109 0.000 3.064 83 H HA 0.756 5.312 4.556 0.000 0.000 0.352 83 H C -0.217 175.227 175.328 0.194 0.000 1.260 83 H CA -0.109 56.030 56.048 0.152 0.000 1.160 83 H CB 0.903 30.701 29.762 0.061 0.000 1.879 83 H HN 0.910 nan 8.280 nan 0.000 0.544 84 T N -0.602 114.099 114.554 0.245 0.000 2.849 84 T HA 0.430 4.781 4.350 0.000 0.000 0.276 84 T C 0.204 175.033 174.700 0.215 0.000 0.971 84 T CA -1.091 61.086 62.100 0.129 0.000 0.949 84 T CB 0.921 69.897 68.868 0.181 0.000 1.093 84 T HN 0.673 nan 8.240 nan 0.000 0.545 85 K N -0.379 120.117 120.400 0.159 0.000 2.118 85 K HA 0.454 4.775 4.320 0.000 0.000 0.240 85 K C -0.477 176.252 176.600 0.214 0.000 1.035 85 K CA -0.806 55.596 56.287 0.191 0.000 0.899 85 K CB 0.165 32.737 32.500 0.120 0.000 1.085 85 K HN 0.394 nan 8.250 nan 0.000 0.498 86 L N 2.925 124.267 121.223 0.199 0.000 2.278 86 L HA 0.327 4.668 4.340 0.000 0.000 0.287 86 L C -0.593 176.375 176.870 0.162 0.000 1.072 86 L CA 0.145 55.114 54.840 0.216 0.000 0.819 86 L CB 0.017 42.216 42.059 0.233 0.000 1.176 86 L HN 0.467 nan 8.230 nan 0.000 0.435 87 I N 1.402 122.065 120.570 0.154 0.000 3.023 87 I HA 0.965 5.135 4.170 0.000 0.000 0.312 87 I C 0.320 176.471 176.117 0.056 0.000 1.056 87 I CA -0.815 60.546 61.300 0.102 0.000 1.033 87 I CB 1.815 39.876 38.000 0.101 0.000 1.233 87 I HN 0.570 nan 8.210 nan 0.000 0.462 88 G N 0.825 109.643 108.800 0.031 0.000 2.932 88 G HA2 0.519 4.479 3.960 0.000 0.000 0.283 88 G HA3 0.519 4.479 3.960 0.000 0.000 0.283 88 G C -0.693 174.206 174.900 -0.001 0.000 1.336 88 G CA -0.693 44.400 45.100 -0.013 0.000 1.056 88 G HN 0.896 nan 8.290 nan 0.000 0.522 89 S N -1.185 114.505 115.700 -0.016 0.000 2.552 89 S HA 0.379 4.850 4.470 0.000 0.000 0.289 89 S C 1.419 176.028 174.600 0.015 0.000 1.304 89 S CA 0.668 58.870 58.200 0.003 0.000 1.063 89 S CB 0.763 63.960 63.200 -0.005 0.000 0.848 89 S HN 2.486 nan 8.310 nan 0.000 0.499 90 G N 1.617 110.431 108.800 0.024 0.000 2.179 90 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 90 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 90 G C -0.215 174.699 174.900 0.023 0.000 0.977 90 G CA 0.383 45.495 45.100 0.021 0.000 0.641 90 G HN 0.811 nan 8.290 nan 0.000 0.533 91 E N -0.453 119.766 120.200 0.032 0.000 2.232 91 E HA 0.705 5.055 4.350 0.000 0.000 0.265 91 E C -0.032 176.592 176.600 0.039 0.000 1.001 91 E CA -0.750 55.670 56.400 0.033 0.000 0.870 91 E CB 1.256 30.980 29.700 0.040 0.000 1.175 91 E HN 0.162 nan 8.360 nan 0.000 0.407 92 K N 0.991 121.408 120.400 0.030 0.000 2.477 92 K HA 0.457 4.777 4.320 0.000 0.000 0.255 92 K C -2.054 174.556 176.600 0.017 0.000 0.952 92 K CA -0.509 55.790 56.287 0.020 0.000 0.826 92 K CB 1.909 34.409 32.500 0.000 0.000 1.331 92 K HN 0.388 nan 8.250 nan 0.000 0.437 93 D N 0.333 120.739 120.400 0.009 0.000 2.654 93 D HA 0.554 5.194 4.640 0.000 0.000 0.231 93 D C -1.645 174.634 176.300 -0.035 0.000 1.239 93 D CA -0.258 53.743 54.000 0.001 0.000 0.790 93 D CB 1.966 42.787 40.800 0.036 0.000 1.480 93 D HN 0.461 nan 8.370 nan 0.000 0.442 94 S N 0.333 116.001 115.700 -0.053 0.000 2.570 94 S HA 0.739 5.209 4.470 0.000 0.000 0.286 94 S C -1.466 173.088 174.600 -0.076 0.000 1.099 94 S CA -0.757 57.385 58.200 -0.097 0.000 0.913 94 S CB 1.972 65.102 63.200 -0.116 0.000 1.085 94 S HN 0.411 nan 8.310 nan 0.000 0.480 95 V N 2.079 121.941 119.914 -0.086 0.000 2.656 95 V HA 0.735 4.855 4.120 0.000 0.000 0.307 95 V C -1.010 175.090 176.094 0.010 0.000 1.051 95 V CA -0.056 62.236 62.300 -0.012 0.000 0.893 95 V CB 2.107 33.963 31.823 0.056 0.000 0.999 95 V HN 0.962 nan 8.190 nan 0.000 0.426 96 T N 7.679 122.247 114.554 0.024 0.000 2.807 96 T HA 0.744 5.094 4.350 0.000 0.000 0.279 96 T C -0.834 173.931 174.700 0.109 0.000 0.993 96 T CA -0.103 61.978 62.100 -0.031 0.000 0.970 96 T CB 0.992 69.803 68.868 -0.095 0.000 0.950 96 T HN 0.654 nan 8.240 nan 0.000 0.441 97 F N -0.245 119.721 119.950 0.027 0.000 2.640 97 F HA 0.792 5.319 4.527 0.000 0.000 0.324 97 F C -0.575 175.252 175.800 0.045 0.000 1.077 97 F CA -1.676 56.349 58.000 0.042 0.000 0.965 97 F CB 0.688 39.730 39.000 0.070 0.000 1.351 97 F HN 0.259 nan 8.300 nan 0.000 0.487 98 D N 0.667 121.173 120.400 0.178 0.000 2.277 98 D HA 0.251 4.891 4.640 0.000 0.000 0.249 98 D C 0.870 177.248 176.300 0.130 0.000 1.134 98 D CA -0.195 53.853 54.000 0.080 0.000 0.863 98 D CB 1.927 42.779 40.800 0.087 0.000 1.143 98 D HN 0.432 nan 8.370 nan 0.000 0.458 99 V N 3.073 123.000 119.914 0.021 0.000 2.594 99 V HA -0.209 3.912 4.120 0.000 0.000 0.253 99 V C 2.171 178.305 176.094 0.067 0.000 1.069 99 V CA 2.041 64.363 62.300 0.038 0.000 1.082 99 V CB -0.626 31.187 31.823 -0.017 0.000 0.680 99 V HN 0.720 nan 8.190 nan 0.000 0.469 100 S N -0.418 115.318 115.700 0.060 0.000 2.595 100 S HA -0.118 4.352 4.470 0.000 0.000 0.235 100 S C 1.563 176.206 174.600 0.071 0.000 0.974 100 S CA 0.749 58.984 58.200 0.058 0.000 0.942 100 S CB -0.453 62.775 63.200 0.046 0.000 0.766 100 S HN 0.652 nan 8.310 nan 0.000 0.536 101 K N 0.430 120.885 120.400 0.092 0.000 2.459 101 K HA 0.272 4.592 4.320 0.000 0.000 0.193 101 K C 0.089 176.724 176.600 0.060 0.000 1.030 101 K CA 0.236 56.573 56.287 0.083 0.000 1.026 101 K CB -0.081 32.477 32.500 0.096 0.000 0.809 101 K HN 0.440 nan 8.250 nan 0.000 0.504 102 L N 1.396 122.644 121.223 0.041 0.000 2.322 102 L HA 0.402 4.742 4.340 0.000 0.000 0.269 102 L C -0.409 176.541 176.870 0.134 0.000 1.012 102 L CA -1.056 53.789 54.840 0.008 0.000 0.815 102 L CB 1.559 43.519 42.059 -0.165 0.000 1.295 102 L HN -0.046 nan 8.230 nan 0.000 0.438 103 K N 0.081 120.638 120.400 0.261 0.000 2.469 103 K HA 0.456 4.776 4.320 0.000 0.000 0.254 103 K C -1.104 175.609 176.600 0.188 0.000 0.939 103 K CA -0.885 55.505 56.287 0.171 0.000 0.812 103 K CB 2.537 35.116 32.500 0.133 0.000 1.301 103 K HN 0.484 nan 8.250 nan 0.000 0.433 104 E N 0.614 120.883 120.200 0.115 0.000 2.384 104 E HA 0.193 4.543 4.350 0.000 0.000 0.266 104 E C 0.504 177.143 176.600 0.066 0.000 1.012 104 E CA 1.223 57.679 56.400 0.093 0.000 0.901 104 E CB 0.309 30.046 29.700 0.061 0.000 0.967 104 E HN 0.875 nan 8.360 nan 0.000 0.435 105 G N 3.534 112.364 108.800 0.050 0.000 2.195 105 G HA2 -0.286 3.674 3.960 0.000 0.000 0.224 105 G HA3 -0.286 3.674 3.960 0.000 0.000 0.224 105 G C 0.122 175.001 174.900 -0.035 0.000 0.990 105 G CA 0.274 45.380 45.100 0.011 0.000 0.639 105 G HN 0.595 nan 8.290 nan 0.000 0.514 106 E N 0.639 120.795 120.200 -0.073 0.000 2.204 106 E HA 0.599 4.949 4.350 0.000 0.000 0.276 106 E C 0.130 176.475 176.600 -0.425 0.000 0.974 106 E CA -0.616 55.621 56.400 -0.273 0.000 0.815 106 E CB 0.621 30.098 29.700 -0.371 0.000 1.119 106 E HN 0.397 nan 8.360 nan 0.000 0.393 107 Q N 2.598 122.163 119.800 -0.393 0.000 2.274 107 Q HA 0.260 4.600 4.340 0.000 0.000 0.256 107 Q C -1.277 174.462 176.000 -0.435 0.000 0.927 107 Q CA -0.289 55.351 55.803 -0.271 0.000 0.939 107 Q CB 1.011 29.667 28.738 -0.136 0.000 1.201 107 Q HN 0.453 nan 8.270 nan 0.000 0.426 108 Y N 1.105 121.423 120.300 0.028 0.000 2.487 108 Y HA 0.540 5.090 4.550 0.000 0.000 0.337 108 Y C 0.010 175.936 175.900 0.045 0.000 1.076 108 Y CA -1.006 57.114 58.100 0.034 0.000 1.115 108 Y CB 1.403 39.884 38.460 0.034 0.000 1.235 108 Y HN 0.408 nan 8.280 nan 0.000 0.468 109 M N 3.345 123.074 119.600 0.215 0.000 2.457 109 M HA 0.368 4.848 4.480 0.000 0.000 0.300 109 M C -1.158 175.228 176.300 0.144 0.000 1.141 109 M CA -1.067 54.321 55.300 0.147 0.000 0.901 109 M CB 1.578 34.274 32.600 0.160 0.000 1.687 109 M HN 0.623 nan 8.290 nan 0.000 0.449 110 F N 1.728 121.647 119.950 -0.053 0.000 2.470 110 F HA 0.981 5.508 4.527 0.000 0.000 0.329 110 F C -0.969 174.750 175.800 -0.136 0.000 1.072 110 F CA -1.152 56.532 58.000 -0.527 0.000 0.989 110 F CB 1.087 39.653 39.000 -0.723 0.000 1.193 110 F HN 0.525 nan 8.300 nan 0.000 0.481 111 F N -0.249 119.726 119.950 0.041 0.000 2.807 111 F HA 0.547 5.075 4.527 0.000 0.000 0.316 111 F C -1.583 174.396 175.800 0.300 0.000 1.162 111 F CA -1.917 56.205 58.000 0.203 0.000 0.910 111 F CB 0.444 39.462 39.000 0.029 0.000 1.314 111 F HN 0.847 nan 8.300 nan 0.000 0.454 112 C N 1.492 121.079 119.300 0.477 0.000 2.329 112 C HA 0.650 5.110 4.460 0.000 0.000 0.329 112 C C 1.319 176.528 174.990 0.364 0.000 1.275 112 C CA 0.597 59.837 59.018 0.370 0.000 1.726 112 C CB 0.636 28.503 27.740 0.212 0.000 2.291 112 C HN 1.030 nan 8.230 nan 0.000 0.514 113 T N 2.054 116.797 114.554 0.315 0.000 3.086 113 T HA 0.162 4.512 4.350 0.000 0.000 0.250 113 T C 0.260 174.958 174.700 -0.004 0.000 1.074 113 T CA -0.186 62.035 62.100 0.201 0.000 0.988 113 T CB -0.342 68.668 68.868 0.237 0.000 0.988 113 T HN 0.622 nan 8.240 nan 0.000 0.530 114 F N 3.811 123.643 119.950 -0.197 0.000 2.572 114 F HA 0.322 4.850 4.527 0.000 0.000 0.370 114 F C -2.347 173.064 175.800 -0.648 0.000 1.103 114 F CA -2.453 55.189 58.000 -0.598 0.000 1.286 114 F CB 0.386 38.925 39.000 -0.770 0.000 1.105 114 F HN -0.053 nan 8.300 nan 0.000 0.583 115 P HA 0.098 nan 4.420 nan 0.000 0.258 115 P C 0.458 177.711 177.300 -0.078 0.000 1.172 115 P CA 1.855 64.662 63.100 -0.488 0.000 0.762 115 P CB 0.243 31.582 31.700 -0.603 0.000 0.764 116 G N 2.643 111.437 108.800 -0.009 0.000 2.253 116 G HA2 -0.351 3.609 3.960 0.000 0.000 0.251 116 G HA3 -0.351 3.609 3.960 0.000 0.000 0.251 116 G C 1.144 176.162 174.900 0.197 0.000 0.998 116 G CA 0.253 45.409 45.100 0.093 0.000 0.621 116 G HN 0.668 nan 8.290 nan 0.000 0.524 117 H N 1.180 120.292 119.070 0.069 0.000 2.457 117 H HA -0.034 4.522 4.556 0.001 0.000 0.294 117 H C 2.906 178.231 175.328 -0.005 0.000 1.064 117 H CA 1.312 57.386 56.048 0.042 0.000 1.330 117 H CB 0.119 29.938 29.762 0.094 0.000 1.395 117 H HN 0.664 nan 8.280 nan 0.000 0.541 118 S N 0.929 116.703 115.700 0.122 0.000 2.442 118 S HA -0.123 4.347 4.470 0.000 0.000 0.236 118 S C 2.382 176.986 174.600 0.007 0.000 1.007 118 S CA 0.570 58.805 58.200 0.058 0.000 0.965 118 S CB -0.226 62.963 63.200 -0.019 0.000 0.773 118 S HN 0.450 nan 8.310 nan 0.000 0.504 119 A N 1.910 124.732 122.820 0.002 0.000 1.927 119 A HA -0.005 4.316 4.320 0.000 0.000 0.220 119 A C 2.231 179.803 177.584 -0.020 0.000 1.185 119 A CA 1.786 53.814 52.037 -0.015 0.000 0.639 119 A CB -0.596 18.398 19.000 -0.010 0.000 0.820 119 A HN 0.596 nan 8.150 nan 0.000 0.451 120 L N -2.553 118.654 121.223 -0.027 0.000 2.577 120 L HA 0.257 4.597 4.340 0.000 0.000 0.225 120 L C 0.748 177.594 176.870 -0.040 0.000 1.053 120 L CA -0.032 54.785 54.840 -0.038 0.000 0.866 120 L CB -0.034 41.986 42.059 -0.065 0.000 1.132 120 L HN 0.255 nan 8.230 nan 0.000 0.486 121 M N 2.627 122.182 119.600 -0.076 0.000 2.923 121 M HA 0.213 4.693 4.480 0.000 0.000 0.311 121 M C -0.676 175.704 176.300 0.134 0.000 1.376 121 M CA 0.304 55.513 55.300 -0.151 0.000 1.468 121 M CB -0.136 32.154 32.600 -0.518 0.000 1.151 121 M HN 0.084 nan 8.290 nan 0.000 0.517 122 K N 0.333 120.828 120.400 0.157 0.000 2.568 122 K HA 0.930 5.250 4.320 0.000 0.000 0.273 122 K C -0.921 175.475 176.600 -0.341 0.000 0.951 122 K CA -1.091 55.193 56.287 -0.004 0.000 0.854 122 K CB 2.046 34.534 32.500 -0.020 0.000 1.424 122 K HN 0.377 nan 8.250 nan 0.000 0.427 123 G N 0.291 108.507 108.800 -0.972 0.000 2.608 123 G HA2 0.554 4.515 3.960 0.000 0.000 0.291 123 G HA3 0.554 4.515 3.960 0.000 0.000 0.291 123 G C -1.238 173.236 174.900 -0.710 0.000 1.425 123 G CA -0.655 43.823 45.100 -1.036 0.000 0.787 123 G HN 0.798 nan 8.290 nan 0.000 0.484 124 T N -1.706 112.738 114.554 -0.185 0.000 2.928 124 T HA 0.738 5.088 4.350 0.000 0.000 0.284 124 T C -0.295 174.571 174.700 0.277 0.000 1.008 124 T CA -0.644 61.484 62.100 0.046 0.000 1.057 124 T CB 1.807 70.708 68.868 0.055 0.000 1.018 124 T HN 0.946 nan 8.240 nan 0.000 0.493 125 L N 1.013 122.414 121.223 0.297 0.000 2.431 125 L HA 0.781 5.122 4.340 0.000 0.000 0.266 125 L C -0.927 176.107 176.870 0.274 0.000 0.978 125 L CA -0.298 54.722 54.840 0.300 0.000 0.822 125 L CB 2.402 44.651 42.059 0.317 0.000 1.310 125 L HN 0.972 nan 8.230 nan 0.000 0.409 126 T N 4.567 119.230 114.554 0.182 0.000 2.956 126 T HA 0.324 4.675 4.350 0.000 0.000 0.312 126 T C -1.684 173.071 174.700 0.091 0.000 1.151 126 T CA -0.517 61.702 62.100 0.198 0.000 1.024 126 T CB 1.361 70.315 68.868 0.143 0.000 1.140 126 T HN 0.568 nan 8.240 nan 0.000 0.473 127 L N 5.335 126.624 121.223 0.109 0.000 2.315 127 L HA 0.584 4.924 4.340 0.000 0.000 0.283 127 L C -0.412 176.487 176.870 0.049 0.000 1.089 127 L CA 0.270 55.134 54.840 0.040 0.000 0.833 127 L CB 0.005 42.100 42.059 0.061 0.000 1.170 127 L HN 0.781 nan 8.230 nan 0.000 0.442 128 K N 0.000 120.414 120.400 0.023 0.000 2.780 128 K HA 0.000 4.320 4.320 0.000 0.000 0.191 128 K CA 0.000 56.303 56.287 0.027 0.000 0.838 128 K CB 0.000 32.517 32.500 0.029 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543