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 3l7q_1_F DATA FIRST_RESID 2 DATA SEQUENCE KKIHTDKAPA AIGPYVQGKI VGNLLFASGQ VPLSPETGQV IGTTIEEQTQ DATA SEQUENCE QVLKNISAIL TEAGTDFDHV VKTTCFLSDI DDFVPFNEVY ATAFKSDFPA DATA SEQUENCE RSAVEVARLP KDVKIEIEVI AELI 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.589 176.600 -0.018 0.000 0.988 2 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 2 K CB 0.000 32.503 32.500 0.005 0.000 1.064 3 K N 4.251 124.626 120.400 -0.041 0.000 2.166 3 K HA 0.575 4.896 4.320 0.003 0.000 0.245 3 K C -0.351 176.155 176.600 -0.158 0.000 0.967 3 K CA -1.022 55.192 56.287 -0.121 0.000 0.863 3 K CB 1.470 33.855 32.500 -0.191 0.000 1.107 3 K HN 0.258 nan 8.250 nan 0.000 0.436 4 I N 2.689 123.122 120.570 -0.230 0.000 2.339 4 I HA 0.252 4.423 4.170 0.003 0.000 0.290 4 I C -0.655 175.249 176.117 -0.354 0.000 0.994 4 I CA -0.658 60.526 61.300 -0.192 0.000 1.191 4 I CB 0.423 38.359 38.000 -0.106 0.000 1.343 4 I HN 0.634 nan 8.210 nan 0.000 0.458 5 H N 2.809 121.862 119.070 -0.027 0.000 2.600 5 H HA 0.637 5.195 4.556 0.003 0.000 0.357 5 H C -0.273 175.037 175.328 -0.029 0.000 1.106 5 H CA -0.558 55.469 56.048 -0.035 0.000 1.193 5 H CB 2.222 31.961 29.762 -0.038 0.000 1.594 5 H HN 0.503 nan 8.280 nan 0.000 0.526 6 T N 1.220 115.825 114.554 0.085 0.000 3.172 6 T HA 0.047 4.399 4.350 0.003 0.000 0.320 6 T C 0.138 174.856 174.700 0.029 0.000 1.085 6 T CA -0.858 61.267 62.100 0.041 0.000 1.052 6 T CB 0.772 69.647 68.868 0.011 0.000 1.107 6 T HN 0.776 nan 8.240 nan 0.000 0.458 7 D N 3.424 123.835 120.400 0.019 0.000 2.392 7 D HA -0.024 4.617 4.640 0.003 0.000 0.228 7 D C 1.167 177.474 176.300 0.011 0.000 1.003 7 D CA 0.402 54.409 54.000 0.012 0.000 0.917 7 D CB 0.261 41.063 40.800 0.004 0.000 0.890 7 D HN 0.346 nan 8.370 nan 0.000 0.532 8 K N 0.020 120.425 120.400 0.009 0.000 2.459 8 K HA 0.295 4.617 4.320 0.003 0.000 0.193 8 K C 0.621 177.229 176.600 0.013 0.000 1.030 8 K CA 0.170 56.462 56.287 0.007 0.000 1.026 8 K CB 0.640 33.140 32.500 -0.001 0.000 0.809 8 K HN 0.295 nan 8.250 nan 0.000 0.504 9 A N 1.643 124.474 122.820 0.018 0.000 2.430 9 A HA 0.609 4.931 4.320 0.003 0.000 0.300 9 A C -2.752 174.853 177.584 0.034 0.000 1.124 9 A CA -1.768 50.285 52.037 0.028 0.000 0.766 9 A CB 1.192 20.207 19.000 0.026 0.000 1.328 9 A HN -0.185 nan 8.150 nan 0.000 0.424 10 P HA 0.310 nan 4.420 nan 0.000 0.268 10 P C -0.234 177.093 177.300 0.044 0.000 1.204 10 P CA 0.345 63.475 63.100 0.050 0.000 0.768 10 P CB 0.728 32.469 31.700 0.069 0.000 0.842 11 A N 3.509 126.348 122.820 0.032 0.000 2.407 11 A HA 0.473 4.795 4.320 0.003 0.000 0.248 11 A C 0.486 178.057 177.584 -0.021 0.000 1.082 11 A CA -0.178 51.864 52.037 0.009 0.000 0.785 11 A CB -0.134 18.868 19.000 0.004 0.000 1.020 11 A HN 0.550 nan 8.150 nan 0.000 0.489 12 A N 2.891 125.645 122.820 -0.111 0.000 2.544 12 A HA 0.462 4.784 4.320 0.003 0.000 0.301 12 A C -0.010 177.447 177.584 -0.211 0.000 1.368 12 A CA -0.236 51.574 52.037 -0.378 0.000 1.045 12 A CB -0.633 18.036 19.000 -0.551 0.000 1.129 12 A HN 0.563 nan 8.150 nan 0.000 0.540 13 I N 3.208 123.767 120.570 -0.017 0.000 2.294 13 I HA 0.455 4.627 4.170 0.003 0.000 0.295 13 I C 1.106 177.339 176.117 0.195 0.000 1.098 13 I CA 1.100 62.452 61.300 0.086 0.000 1.277 13 I CB -0.641 37.424 38.000 0.108 0.000 1.434 13 I HN 0.983 nan 8.210 nan 0.000 0.498 14 G N 9.094 117.961 108.800 0.111 0.000 2.408 14 G HA2 -0.096 3.866 3.960 0.003 0.000 0.204 14 G HA3 -0.096 3.866 3.960 0.003 0.000 0.204 14 G C -2.566 172.439 174.900 0.175 0.000 1.186 14 G CA -0.677 44.514 45.100 0.152 0.000 1.139 14 G HN 0.372 nan 8.290 nan 0.000 0.563 15 P HA 0.502 nan 4.420 nan 0.000 0.214 15 P C -1.056 176.436 177.300 0.321 0.000 1.849 15 P CA 0.140 63.355 63.100 0.192 0.000 1.022 15 P CB -0.999 30.774 31.700 0.121 0.000 1.912 16 Y N -0.968 119.354 120.300 0.037 0.000 2.765 16 Y HA 0.529 5.080 4.550 0.003 0.000 0.350 16 Y C -1.349 174.578 175.900 0.044 0.000 1.196 16 Y CA -1.615 56.506 58.100 0.034 0.000 1.119 16 Y CB 0.423 38.903 38.460 0.032 0.000 1.368 16 Y HN -0.019 nan 8.280 nan 0.000 0.463 17 V N -0.050 119.787 119.914 -0.128 0.000 3.096 17 V HA 0.480 4.602 4.120 0.003 0.000 0.319 17 V C 0.741 176.737 176.094 -0.164 0.000 1.103 17 V CA -0.671 61.484 62.300 -0.242 0.000 1.016 17 V CB 1.792 33.484 31.823 -0.219 0.000 1.090 17 V HN 1.085 nan 8.190 nan 0.000 0.449 18 Q N 1.368 121.067 119.800 -0.169 0.000 2.084 18 Q HA 0.221 4.562 4.340 0.003 0.000 0.202 18 Q C 0.927 176.933 176.000 0.009 0.000 0.978 18 Q CA 1.725 57.500 55.803 -0.047 0.000 0.844 18 Q CB -0.023 28.687 28.738 -0.047 0.000 0.898 18 Q HN 1.058 nan 8.270 nan 0.000 0.426 19 G N -0.284 108.493 108.800 -0.039 0.000 2.720 19 G HA2 0.513 4.475 3.960 0.003 0.000 0.295 19 G HA3 0.513 4.475 3.960 0.003 0.000 0.295 19 G C -1.958 172.938 174.900 -0.006 0.000 1.437 19 G CA -0.671 44.437 45.100 0.012 0.000 0.886 19 G HN -0.111 nan 8.290 nan 0.000 0.509 20 K N 0.656 121.093 120.400 0.063 0.000 2.427 20 K HA 0.702 5.023 4.320 0.003 0.000 0.252 20 K C -0.917 175.750 176.600 0.111 0.000 0.931 20 K CA -0.653 55.665 56.287 0.051 0.000 0.793 20 K CB 1.852 34.376 32.500 0.040 0.000 1.211 20 K HN 0.373 nan 8.250 nan 0.000 0.426 21 I N 3.402 124.015 120.570 0.071 0.000 2.428 21 I HA 0.409 4.580 4.170 0.003 0.000 0.296 21 I C -0.703 175.471 176.117 0.095 0.000 0.985 21 I CA -0.620 60.737 61.300 0.096 0.000 1.260 21 I CB 1.778 39.807 38.000 0.048 0.000 1.389 21 I HN 0.333 nan 8.210 nan 0.000 0.484 22 V N 6.191 126.190 119.914 0.141 0.000 2.888 22 V HA 0.812 4.934 4.120 0.003 0.000 0.309 22 V C 0.462 176.621 176.094 0.108 0.000 1.114 22 V CA 0.449 62.807 62.300 0.097 0.000 0.940 22 V CB 1.224 33.086 31.823 0.065 0.000 1.021 22 V HN 1.018 nan 8.190 nan 0.000 0.426 23 G N 5.621 114.462 108.800 0.070 0.000 2.651 23 G HA2 -0.348 3.614 3.960 0.003 0.000 0.315 23 G HA3 -0.348 3.614 3.960 0.003 0.000 0.315 23 G C 0.527 175.461 174.900 0.056 0.000 1.258 23 G CA 0.865 46.001 45.100 0.060 0.000 1.002 23 G HN 1.041 nan 8.290 nan 0.000 0.551 24 N N 0.984 119.718 118.700 0.056 0.000 2.314 24 N HA 0.210 4.951 4.740 0.003 0.000 0.200 24 N C 0.312 175.848 175.510 0.043 0.000 1.135 24 N CA 0.358 53.434 53.050 0.044 0.000 0.835 24 N CB 0.104 38.614 38.487 0.038 0.000 0.989 24 N HN 0.454 nan 8.380 nan 0.000 0.478 25 L N 1.183 122.450 121.223 0.073 0.000 2.322 25 L HA 0.415 4.757 4.340 0.003 0.000 0.281 25 L C -0.357 176.556 176.870 0.070 0.000 1.014 25 L CA -1.063 53.799 54.840 0.037 0.000 0.815 25 L CB 1.884 43.966 42.059 0.039 0.000 1.247 25 L HN -0.122 nan 8.230 nan 0.000 0.421 26 L N 3.388 124.599 121.223 -0.020 0.000 2.265 26 L HA 0.431 4.773 4.340 0.003 0.000 0.288 26 L C -1.060 175.772 176.870 -0.064 0.000 1.058 26 L CA 0.508 55.360 54.840 0.021 0.000 0.809 26 L CB 0.378 42.429 42.059 -0.013 0.000 1.179 26 L HN 0.247 nan 8.230 nan 0.000 0.429 27 F N 5.485 125.449 119.950 0.024 0.000 2.313 27 F HA 0.616 5.145 4.527 0.003 0.000 0.369 27 F C 0.797 176.622 175.800 0.041 0.000 1.109 27 F CA -0.459 57.564 58.000 0.038 0.000 1.132 27 F CB 0.985 40.009 39.000 0.041 0.000 1.291 27 F HN 0.696 nan 8.300 nan 0.000 0.496 28 A N 2.444 125.358 122.820 0.158 0.000 2.316 28 A HA 0.584 4.905 4.320 0.003 0.000 0.284 28 A C 0.271 177.957 177.584 0.169 0.000 1.115 28 A CA -0.490 51.624 52.037 0.128 0.000 0.812 28 A CB 0.435 19.483 19.000 0.081 0.000 1.064 28 A HN 0.598 nan 8.150 nan 0.000 0.489 29 S N 0.275 116.079 115.700 0.173 0.000 2.585 29 S HA 0.414 4.885 4.470 0.003 0.000 0.273 29 S C 0.971 175.686 174.600 0.192 0.000 1.339 29 S CA 0.161 58.487 58.200 0.210 0.000 1.028 29 S CB 0.772 64.154 63.200 0.303 0.000 0.906 29 S HN 1.155 nan 8.310 nan 0.000 0.528 30 G N 2.080 110.998 108.800 0.196 0.000 2.272 30 G HA2 0.185 4.146 3.960 0.003 0.000 0.247 30 G HA3 0.185 4.146 3.960 0.003 0.000 0.247 30 G C -0.378 174.632 174.900 0.184 0.000 1.272 30 G CA -0.304 44.920 45.100 0.206 0.000 0.921 30 G HN 0.476 nan 8.290 nan 0.000 0.495 31 Q N 0.184 120.090 119.800 0.176 0.000 2.256 31 Q HA 0.485 4.827 4.340 0.003 0.000 0.257 31 Q C 0.345 176.437 176.000 0.153 0.000 0.936 31 Q CA -0.600 55.297 55.803 0.156 0.000 0.903 31 Q CB 1.826 30.651 28.738 0.144 0.000 1.263 31 Q HN 0.562 nan 8.270 nan 0.000 0.440 32 V N -0.644 119.349 119.914 0.130 0.000 3.019 32 V HA 0.707 4.828 4.120 0.003 0.000 0.317 32 V C -2.401 173.753 176.094 0.101 0.000 1.094 32 V CA -2.566 59.802 62.300 0.114 0.000 1.000 32 V CB 1.940 33.820 31.823 0.095 0.000 1.060 32 V HN 0.586 nan 8.190 nan 0.000 0.443 33 P HA 0.404 nan 4.420 nan 0.000 0.219 33 P C -0.624 176.716 177.300 0.066 0.000 1.832 33 P CA -0.040 63.108 63.100 0.081 0.000 1.014 33 P CB -0.080 31.667 31.700 0.079 0.000 1.939 34 L N 0.015 121.278 121.223 0.066 0.000 2.352 34 L HA 0.421 4.762 4.340 0.003 0.000 0.269 34 L C 1.063 177.963 176.870 0.050 0.000 1.034 34 L CA -0.909 53.965 54.840 0.057 0.000 0.806 34 L CB 1.374 43.470 42.059 0.062 0.000 1.244 34 L HN 0.066 nan 8.230 nan 0.000 0.447 35 S N 1.130 116.855 115.700 0.042 0.000 2.548 35 S HA 0.206 4.677 4.470 0.003 0.000 0.277 35 S C -1.670 172.951 174.600 0.035 0.000 1.315 35 S CA -1.234 56.987 58.200 0.035 0.000 1.050 35 S CB 1.111 64.329 63.200 0.029 0.000 0.918 35 S HN 0.335 nan 8.310 nan 0.000 0.497 36 P HA -0.012 nan 4.420 nan 0.000 0.217 36 P C -0.254 177.060 177.300 0.023 0.000 1.150 36 P CA 0.988 64.105 63.100 0.028 0.000 0.832 36 P CB 0.209 31.923 31.700 0.023 0.000 0.787 37 E N -2.372 117.840 120.200 0.020 0.000 2.397 37 E HA 0.095 4.446 4.350 0.003 0.000 0.293 37 E C 0.602 177.212 176.600 0.017 0.000 0.930 37 E CA -0.071 56.340 56.400 0.018 0.000 0.793 37 E CB 0.799 30.507 29.700 0.014 0.000 1.259 37 E HN -0.117 nan 8.360 nan 0.000 0.406 38 T N 1.210 115.775 114.554 0.018 0.000 2.720 38 T HA 0.013 4.364 4.350 0.003 0.000 0.268 38 T C 1.394 176.106 174.700 0.021 0.000 1.037 38 T CA 1.936 64.047 62.100 0.018 0.000 1.144 38 T CB -0.182 68.697 68.868 0.018 0.000 0.864 38 T HN 1.000 nan 8.240 nan 0.000 0.444 39 G N -0.022 108.794 108.800 0.026 0.000 2.192 39 G HA2 -0.134 3.827 3.960 0.003 0.000 0.193 39 G HA3 -0.134 3.827 3.960 0.003 0.000 0.193 39 G C -0.066 174.854 174.900 0.033 0.000 0.999 39 G CA -0.018 45.101 45.100 0.031 0.000 0.659 39 G HN 0.700 nan 8.290 nan 0.000 0.503 40 Q N 0.285 120.103 119.800 0.030 0.000 2.205 40 Q HA 0.563 4.905 4.340 0.003 0.000 0.249 40 Q C 0.651 176.671 176.000 0.033 0.000 0.948 40 Q CA -0.677 55.144 55.803 0.029 0.000 0.895 40 Q CB 2.217 30.970 28.738 0.024 0.000 1.249 40 Q HN 0.193 nan 8.270 nan 0.000 0.458 41 V N 2.771 122.704 119.914 0.033 0.000 2.584 41 V HA -0.067 4.055 4.120 0.003 0.000 0.303 41 V C 0.546 176.660 176.094 0.034 0.000 1.035 41 V CA 0.679 63.000 62.300 0.036 0.000 1.172 41 V CB -0.124 31.719 31.823 0.033 0.000 0.896 41 V HN 0.505 nan 8.190 nan 0.000 0.486 42 I N 4.568 125.161 120.570 0.039 0.000 2.359 42 I HA 0.640 4.811 4.170 0.003 0.000 0.294 42 I C 0.697 176.838 176.117 0.039 0.000 0.987 42 I CA 0.351 61.672 61.300 0.036 0.000 1.225 42 I CB 0.901 38.923 38.000 0.037 0.000 1.366 42 I HN 0.911 nan 8.210 nan 0.000 0.466 43 G N 4.396 113.216 108.800 0.034 0.000 2.692 43 G HA2 -0.156 3.806 3.960 0.003 0.000 0.686 43 G HA3 -0.156 3.806 3.960 0.003 0.000 0.686 43 G C 0.014 174.934 174.900 0.034 0.000 1.243 43 G CA -0.205 44.916 45.100 0.035 0.000 0.782 43 G HN 0.608 nan 8.290 nan 0.000 0.625 44 T N 0.111 114.685 114.554 0.032 0.000 3.058 44 T HA 0.280 4.631 4.350 0.003 0.000 0.247 44 T C 1.658 176.378 174.700 0.034 0.000 0.987 44 T CA 1.509 63.627 62.100 0.030 0.000 1.062 44 T CB -0.083 68.800 68.868 0.025 0.000 1.048 44 T HN 1.543 nan 8.240 nan 0.000 0.468 45 T N 1.009 115.585 114.554 0.036 0.000 2.899 45 T HA 0.366 4.718 4.350 0.003 0.000 0.295 45 T C 1.325 176.058 174.700 0.056 0.000 1.033 45 T CA -0.598 61.528 62.100 0.042 0.000 1.084 45 T CB 0.839 69.730 68.868 0.039 0.000 0.979 45 T HN 0.001 nan 8.240 nan 0.000 0.532 46 I N 0.898 121.507 120.570 0.066 0.000 2.335 46 I HA -0.115 4.056 4.170 0.003 0.000 0.251 46 I C 2.068 178.255 176.117 0.117 0.000 1.129 46 I CA 1.624 62.981 61.300 0.094 0.000 1.402 46 I CB -0.578 37.484 38.000 0.104 0.000 1.069 46 I HN 0.810 nan 8.210 nan 0.000 0.424 47 E N 0.583 120.834 120.200 0.085 0.000 2.051 47 E HA -0.227 4.124 4.350 0.003 0.000 0.192 47 E C 2.150 178.786 176.600 0.061 0.000 0.991 47 E CA 1.890 58.330 56.400 0.067 0.000 0.799 47 E CB -0.251 29.474 29.700 0.041 0.000 0.748 47 E HN 0.606 nan 8.360 nan 0.000 0.449 48 E N 0.399 120.631 120.200 0.053 0.000 2.107 48 E HA -0.163 4.188 4.350 0.003 0.000 0.191 48 E C 2.190 178.825 176.600 0.059 0.000 0.982 48 E CA 0.799 57.226 56.400 0.046 0.000 0.809 48 E CB -0.009 29.714 29.700 0.038 0.000 0.756 48 E HN 0.272 nan 8.360 nan 0.000 0.459 49 Q N 0.121 119.964 119.800 0.072 0.000 2.020 49 Q HA -0.143 4.199 4.340 0.003 0.000 0.202 49 Q C 2.308 178.374 176.000 0.110 0.000 0.982 49 Q CA 1.796 57.650 55.803 0.084 0.000 0.838 49 Q CB -0.188 28.599 28.738 0.082 0.000 0.899 49 Q HN 0.243 nan 8.270 nan 0.000 0.423 50 T N 0.923 115.564 114.554 0.145 0.000 2.699 50 T HA -0.246 4.106 4.350 0.003 0.000 0.268 50 T C 1.768 176.533 174.700 0.108 0.000 1.036 50 T CA 1.699 63.910 62.100 0.184 0.000 1.147 50 T CB -0.228 68.790 68.868 0.251 0.000 0.862 50 T HN 0.212 nan 8.240 nan 0.000 0.446 51 Q N 0.607 120.446 119.800 0.065 0.000 2.084 51 Q HA -0.138 4.204 4.340 0.003 0.000 0.202 51 Q C 2.350 178.377 176.000 0.045 0.000 0.978 51 Q CA 1.564 57.384 55.803 0.029 0.000 0.844 51 Q CB -0.288 28.460 28.738 0.016 0.000 0.898 51 Q HN 0.386 nan 8.270 nan 0.000 0.426 52 Q N -0.765 119.071 119.800 0.060 0.000 2.079 52 Q HA -0.090 4.252 4.340 0.003 0.000 0.200 52 Q C 1.921 177.971 176.000 0.084 0.000 0.974 52 Q CA 1.689 57.530 55.803 0.064 0.000 0.840 52 Q CB -0.413 28.362 28.738 0.061 0.000 0.898 52 Q HN 0.314 nan 8.270 nan 0.000 0.430 53 V N 0.575 120.553 119.914 0.107 0.000 2.252 53 V HA -0.310 3.812 4.120 0.003 0.000 0.249 53 V C 2.357 178.537 176.094 0.144 0.000 1.056 53 V CA 1.982 64.363 62.300 0.135 0.000 1.022 53 V CB -0.693 31.235 31.823 0.175 0.000 0.641 53 V HN 0.393 nan 8.190 nan 0.000 0.445 54 L N -0.721 120.580 121.223 0.131 0.000 2.012 54 L HA -0.262 4.079 4.340 0.003 0.000 0.210 54 L C 2.614 179.598 176.870 0.190 0.000 1.073 54 L CA 1.943 56.873 54.840 0.150 0.000 0.748 54 L CB -0.696 41.355 42.059 -0.012 0.000 0.891 54 L HN 0.290 nan 8.230 nan 0.000 0.431 55 K N -0.048 120.417 120.400 0.108 0.000 2.044 55 K HA -0.199 4.122 4.320 0.003 0.000 0.210 55 K C 1.925 178.568 176.600 0.071 0.000 1.049 55 K CA 1.805 58.142 56.287 0.083 0.000 0.927 55 K CB -0.171 32.360 32.500 0.052 0.000 0.713 55 K HN 0.284 nan 8.250 nan 0.000 0.443 56 N N 0.692 119.437 118.700 0.076 0.000 2.166 56 N HA -0.122 4.620 4.740 0.003 0.000 0.186 56 N C 1.775 177.313 175.510 0.047 0.000 1.019 56 N CA 1.085 54.172 53.050 0.062 0.000 0.856 56 N CB -0.128 38.405 38.487 0.077 0.000 0.993 56 N HN 0.189 nan 8.380 nan 0.000 0.426 57 I N -0.119 120.494 120.570 0.072 0.000 2.286 57 I HA -0.182 3.989 4.170 0.003 0.000 0.245 57 I C 2.370 178.403 176.117 -0.141 0.000 1.104 57 I CA 0.695 62.008 61.300 0.022 0.000 1.397 57 I CB -0.203 37.873 38.000 0.126 0.000 1.072 57 I HN 0.057 nan 8.210 nan 0.000 0.417 58 S N 0.493 116.107 115.700 -0.144 0.000 2.370 58 S HA -0.231 4.240 4.470 0.003 0.000 0.226 58 S C 2.217 176.704 174.600 -0.188 0.000 1.033 58 S CA 1.590 59.600 58.200 -0.316 0.000 1.011 58 S CB -0.237 62.921 63.200 -0.069 0.000 0.852 58 S HN 0.484 nan 8.310 nan 0.000 0.457 59 A N 1.014 123.783 122.820 -0.085 0.000 1.933 59 A HA 0.017 4.339 4.320 0.003 0.000 0.218 59 A C 2.096 179.639 177.584 -0.068 0.000 1.175 59 A CA 1.450 53.452 52.037 -0.059 0.000 0.628 59 A CB -0.672 18.315 19.000 -0.021 0.000 0.814 59 A HN 0.628 nan 8.150 nan 0.000 0.444 60 I N -0.415 120.114 120.570 -0.068 0.000 2.439 60 I HA -0.202 3.969 4.170 0.003 0.000 0.251 60 I C 2.241 178.302 176.117 -0.094 0.000 1.139 60 I CA 0.775 62.039 61.300 -0.060 0.000 1.438 60 I CB -0.199 37.781 38.000 -0.033 0.000 1.085 60 I HN 0.293 nan 8.210 nan 0.000 0.427 61 L N -0.310 120.820 121.223 -0.156 0.000 2.044 61 L HA -0.147 4.194 4.340 0.003 0.000 0.205 61 L C 2.615 179.389 176.870 -0.161 0.000 1.075 61 L CA 1.334 56.060 54.840 -0.190 0.000 0.747 61 L CB -1.014 40.844 42.059 -0.336 0.000 0.903 61 L HN 0.189 nan 8.230 nan 0.000 0.435 62 T N -0.602 113.857 114.554 -0.159 0.000 2.652 62 T HA -0.259 4.093 4.350 0.003 0.000 0.267 62 T C 1.758 176.406 174.700 -0.086 0.000 1.039 62 T CA 1.873 63.902 62.100 -0.118 0.000 1.153 62 T CB -0.197 68.613 68.868 -0.097 0.000 0.863 62 T HN 0.272 nan 8.240 nan 0.000 0.428 63 E N 1.513 121.670 120.200 -0.072 0.000 2.171 63 E HA -0.087 4.264 4.350 0.003 0.000 0.197 63 E C 1.916 178.485 176.600 -0.052 0.000 0.997 63 E CA 1.369 57.738 56.400 -0.050 0.000 0.810 63 E CB -0.438 29.239 29.700 -0.037 0.000 0.738 63 E HN 0.485 nan 8.360 nan 0.000 0.467 64 A N -0.413 122.368 122.820 -0.066 0.000 2.169 64 A HA 0.357 4.679 4.320 0.003 0.000 0.212 64 A C 1.597 179.142 177.584 -0.064 0.000 1.153 64 A CA 0.704 52.706 52.037 -0.058 0.000 0.756 64 A CB -0.565 18.400 19.000 -0.058 0.000 0.813 64 A HN 0.567 nan 8.150 nan 0.000 0.471 65 G N -0.914 107.838 108.800 -0.080 0.000 2.289 65 G HA2 -0.060 3.901 3.960 0.003 0.000 0.280 65 G HA3 -0.060 3.901 3.960 0.003 0.000 0.280 65 G C 0.115 174.940 174.900 -0.125 0.000 1.089 65 G CA 0.780 45.825 45.100 -0.091 0.000 0.939 65 G HN 1.245 nan 8.290 nan 0.000 0.499 66 T N -1.135 113.332 114.554 -0.145 0.000 2.754 66 T HA 0.685 5.036 4.350 0.003 0.000 0.296 66 T C -1.204 173.380 174.700 -0.193 0.000 1.205 66 T CA 0.616 62.602 62.100 -0.189 0.000 1.009 66 T CB 1.845 70.633 68.868 -0.132 0.000 1.368 66 T HN 0.676 nan 8.240 nan 0.000 0.509 67 D N -0.426 119.874 120.400 -0.167 0.000 2.732 67 D HA 0.402 5.044 4.640 0.003 0.000 0.292 67 D C 0.555 176.791 176.300 -0.106 0.000 1.135 67 D CA -0.764 53.132 54.000 -0.173 0.000 1.071 67 D CB -0.260 40.490 40.800 -0.084 0.000 1.457 67 D HN 0.359 nan 8.370 nan 0.000 0.547 68 F N 0.451 120.360 119.950 -0.067 0.000 2.202 68 F HA -0.067 4.463 4.527 0.004 0.000 0.301 68 F C 1.681 177.535 175.800 0.091 0.000 1.082 68 F CA 1.216 59.147 58.000 -0.116 0.000 1.313 68 F CB -0.397 38.315 39.000 -0.481 0.000 1.024 68 F HN 0.279 nan 8.300 nan 0.000 0.495 69 D N -1.694 118.865 120.400 0.265 0.000 2.378 69 D HA -0.093 4.549 4.640 0.003 0.000 0.227 69 D C 0.953 177.323 176.300 0.118 0.000 1.012 69 D CA 0.948 55.065 54.000 0.194 0.000 0.905 69 D CB -0.304 40.574 40.800 0.131 0.000 0.895 69 D HN 0.399 nan 8.370 nan 0.000 0.532 70 H N -1.209 117.906 119.070 0.076 0.000 2.784 70 H HA 0.212 4.770 4.556 0.003 0.000 0.273 70 H C -0.060 175.297 175.328 0.047 0.000 1.112 70 H CA -0.211 55.860 56.048 0.038 0.000 1.162 70 H CB 0.648 30.409 29.762 -0.001 0.000 1.586 70 H HN -0.173 nan 8.280 nan 0.000 0.548 71 V N 2.402 122.439 119.914 0.204 0.000 2.521 71 V HA -0.038 4.083 4.120 0.003 0.000 0.286 71 V C 1.578 177.723 176.094 0.084 0.000 1.034 71 V CA 0.430 62.835 62.300 0.175 0.000 1.045 71 V CB 1.157 33.206 31.823 0.376 0.000 0.974 71 V HN 0.392 nan 8.190 nan 0.000 0.480 72 V N 2.639 122.565 119.914 0.020 0.000 2.825 72 V HA 0.345 4.466 4.120 0.003 0.000 0.246 72 V C 0.570 176.653 176.094 -0.018 0.000 1.068 72 V CA 0.996 63.289 62.300 -0.012 0.000 1.088 72 V CB -0.004 31.798 31.823 -0.034 0.000 0.733 72 V HN 0.749 nan 8.190 nan 0.000 0.468 73 K N 0.864 121.253 120.400 -0.019 0.000 2.557 73 K HA 0.581 4.902 4.320 0.003 0.000 0.257 73 K C -0.769 175.836 176.600 0.009 0.000 0.933 73 K CA 0.369 56.646 56.287 -0.017 0.000 0.820 73 K CB 2.082 34.565 32.500 -0.029 0.000 1.330 73 K HN 0.494 nan 8.250 nan 0.000 0.432 74 T N -0.523 114.045 114.554 0.023 0.000 2.893 74 T HA 0.645 4.996 4.350 0.003 0.000 0.291 74 T C -0.881 173.811 174.700 -0.014 0.000 1.028 74 T CA -0.677 61.459 62.100 0.061 0.000 0.995 74 T CB 1.706 70.690 68.868 0.194 0.000 1.051 74 T HN 0.390 nan 8.240 nan 0.000 0.470 75 T N 1.999 116.504 114.554 -0.082 0.000 2.786 75 T HA 0.506 4.858 4.350 0.003 0.000 0.283 75 T C -0.501 173.937 174.700 -0.436 0.000 0.992 75 T CA -0.588 61.335 62.100 -0.294 0.000 0.954 75 T CB 0.214 68.833 68.868 -0.414 0.000 0.934 75 T HN 0.891 nan 8.240 nan 0.000 0.440 76 C N 4.405 123.486 119.300 -0.365 0.000 2.264 76 C HA 0.536 4.997 4.460 0.003 0.000 0.322 76 C C -0.278 174.529 174.990 -0.305 0.000 1.210 76 C CA -1.215 57.655 59.018 -0.246 0.000 1.539 76 C CB -1.600 26.087 27.740 -0.089 0.000 2.167 76 C HN 0.777 nan 8.230 nan 0.000 0.463 77 F N 3.845 123.774 119.950 -0.034 0.000 2.404 77 F HA 0.559 5.087 4.527 0.002 0.000 0.358 77 F C 0.213 175.951 175.800 -0.104 0.000 1.120 77 F CA -0.576 57.394 58.000 -0.050 0.000 1.144 77 F CB 0.290 39.281 39.000 -0.015 0.000 1.133 77 F HN 0.273 nan 8.300 nan 0.000 0.495 78 L N 1.908 123.155 121.223 0.039 0.000 2.330 78 L HA 0.408 4.749 4.340 0.003 0.000 0.271 78 L C 1.223 178.093 176.870 -0.001 0.000 1.013 78 L CA -0.037 54.764 54.840 -0.065 0.000 0.816 78 L CB 2.077 44.044 42.059 -0.152 0.000 1.287 78 L HN 0.636 nan 8.230 nan 0.000 0.435 79 S N -0.564 115.130 115.700 -0.011 0.000 2.446 79 S HA 0.060 4.532 4.470 0.003 0.000 0.225 79 S C 0.271 174.871 174.600 0.001 0.000 1.016 79 S CA 0.537 58.737 58.200 0.000 0.000 0.943 79 S CB -0.025 63.177 63.200 0.003 0.000 0.786 79 S HN 0.678 nan 8.310 nan 0.000 0.508 80 D N -0.322 120.078 120.400 -0.000 0.000 2.602 80 D HA 0.328 4.970 4.640 0.003 0.000 0.245 80 D C 0.079 176.394 176.300 0.024 0.000 1.325 80 D CA -0.641 53.366 54.000 0.011 0.000 0.952 80 D CB 0.976 41.785 40.800 0.015 0.000 1.317 80 D HN 0.010 nan 8.370 nan 0.000 0.577 81 I N 2.634 123.221 120.570 0.030 0.000 2.850 81 I HA -0.120 4.052 4.170 0.003 0.000 0.266 81 I C 1.113 177.288 176.117 0.097 0.000 1.257 81 I CA 1.007 62.346 61.300 0.064 0.000 1.465 81 I CB 0.118 38.116 38.000 -0.002 0.000 1.091 81 I HN 0.410 nan 8.210 nan 0.000 0.467 82 D N 0.515 120.953 120.400 0.064 0.000 2.350 82 D HA -0.140 4.502 4.640 0.003 0.000 0.216 82 D C 1.326 177.691 176.300 0.109 0.000 0.968 82 D CA 0.758 54.802 54.000 0.072 0.000 0.894 82 D CB -0.190 40.636 40.800 0.044 0.000 0.909 82 D HN 0.382 nan 8.370 nan 0.000 0.520 83 D N -0.399 120.068 120.400 0.111 0.000 2.363 83 D HA -0.063 4.579 4.640 0.003 0.000 0.226 83 D C 1.569 177.975 176.300 0.176 0.000 1.020 83 D CA -0.092 53.975 54.000 0.112 0.000 0.892 83 D CB -0.202 40.633 40.800 0.059 0.000 0.900 83 D HN 0.127 nan 8.370 nan 0.000 0.531 84 F N 1.275 121.259 119.950 0.056 0.000 2.043 84 F HA -0.319 4.209 4.527 0.001 0.000 0.297 84 F C 2.308 178.200 175.800 0.154 0.000 1.118 84 F CA 1.244 59.310 58.000 0.111 0.000 1.202 84 F CB -0.543 38.485 39.000 0.046 0.000 0.965 84 F HN -0.156 nan 8.300 nan 0.000 0.482 85 V N 1.068 121.106 119.914 0.207 0.000 2.231 85 V HA -0.273 3.849 4.120 0.003 0.000 0.248 85 V C -0.413 175.693 176.094 0.019 0.000 1.054 85 V CA 2.594 64.954 62.300 0.100 0.000 1.015 85 V CB -2.194 29.687 31.823 0.097 0.000 0.638 85 V HN 0.259 nan 8.190 nan 0.000 0.444 86 P HA -0.112 nan 4.420 nan 0.000 0.224 86 P C 1.733 179.040 177.300 0.012 0.000 1.157 86 P CA 1.017 64.132 63.100 0.025 0.000 0.799 86 P CB -0.185 31.544 31.700 0.049 0.000 0.809 87 F N 1.454 121.346 119.950 -0.097 0.000 2.161 87 F HA -0.159 4.369 4.527 0.002 0.000 0.300 87 F C 1.816 177.527 175.800 -0.149 0.000 1.089 87 F CA 1.512 59.437 58.000 -0.124 0.000 1.282 87 F CB -1.047 37.825 39.000 -0.213 0.000 1.010 87 F HN -0.152 nan 8.300 nan 0.000 0.485 88 N N 0.345 118.742 118.700 -0.505 0.000 2.250 88 N HA -0.142 4.600 4.740 0.003 0.000 0.181 88 N C 1.732 177.050 175.510 -0.319 0.000 1.017 88 N CA 1.329 54.013 53.050 -0.609 0.000 0.866 88 N CB -0.064 38.165 38.487 -0.429 0.000 0.985 88 N HN 0.484 nan 8.380 nan 0.000 0.429 89 E N 0.274 120.361 120.200 -0.188 0.000 2.038 89 E HA -0.142 4.209 4.350 0.003 0.000 0.195 89 E C 2.122 178.665 176.600 -0.095 0.000 1.000 89 E CA 1.275 57.616 56.400 -0.098 0.000 0.803 89 E CB -0.007 29.660 29.700 -0.055 0.000 0.750 89 E HN 0.083 nan 8.360 nan 0.000 0.448 90 V N 0.743 120.588 119.914 -0.116 0.000 2.233 90 V HA -0.319 3.802 4.120 0.003 0.000 0.247 90 V C 2.078 178.093 176.094 -0.132 0.000 1.050 90 V CA 2.191 64.429 62.300 -0.104 0.000 1.010 90 V CB -0.814 30.969 31.823 -0.066 0.000 0.637 90 V HN 0.325 nan 8.190 nan 0.000 0.444 91 Y N 1.535 121.597 120.300 -0.397 0.000 2.096 91 Y HA -0.399 4.153 4.550 0.002 0.000 0.278 91 Y C 2.404 178.235 175.900 -0.114 0.000 1.192 91 Y CA 2.240 60.125 58.100 -0.358 0.000 1.143 91 Y CB -0.528 37.472 38.460 -0.766 0.000 0.963 91 Y HN 0.174 nan 8.280 nan 0.000 0.505 92 A N -0.641 122.236 122.820 0.096 0.000 2.019 92 A HA -0.219 4.102 4.320 0.003 0.000 0.219 92 A C 2.224 179.828 177.584 0.032 0.000 1.164 92 A CA 2.169 54.321 52.037 0.191 0.000 0.644 92 A CB -1.532 17.575 19.000 0.178 0.000 0.805 92 A HN 0.666 nan 8.150 nan 0.000 0.449 93 T N -2.716 111.777 114.554 -0.101 0.000 2.977 93 T HA 0.132 4.483 4.350 0.003 0.000 0.271 93 T C 1.647 176.145 174.700 -0.336 0.000 1.105 93 T CA 1.509 63.509 62.100 -0.167 0.000 1.116 93 T CB -0.294 68.488 68.868 -0.142 0.000 0.878 93 T HN 0.511 nan 8.240 nan 0.000 0.509 94 A N 0.883 123.350 122.820 -0.589 0.000 1.911 94 A HA 0.448 4.770 4.320 0.003 0.000 0.212 94 A C 0.619 177.542 177.584 -1.103 0.000 1.189 94 A CA 0.024 51.332 52.037 -1.215 0.000 0.639 94 A CB -0.184 17.540 19.000 -2.127 0.000 0.839 94 A HN 0.536 nan 8.150 nan 0.000 0.449 95 F N 0.721 120.378 119.950 -0.488 0.000 2.311 95 F HA 0.359 4.887 4.527 0.002 0.000 0.371 95 F C 0.989 176.590 175.800 -0.331 0.000 1.083 95 F CA -0.663 57.137 58.000 -0.334 0.000 1.113 95 F CB 1.363 40.249 39.000 -0.189 0.000 1.349 95 F HN 0.077 nan 8.300 nan 0.000 0.470 96 K N 0.148 120.425 120.400 -0.205 0.000 2.243 96 K HA 0.036 4.357 4.320 0.003 0.000 0.201 96 K C 0.896 177.263 176.600 -0.389 0.000 1.051 96 K CA 1.098 57.274 56.287 -0.185 0.000 0.970 96 K CB 0.123 32.553 32.500 -0.116 0.000 0.755 96 K HN 0.569 nan 8.250 nan 0.000 0.465 97 S N -0.712 114.643 115.700 -0.574 0.000 2.760 97 S HA 0.028 4.500 4.470 0.003 0.000 0.263 97 S C -0.336 173.965 174.600 -0.499 0.000 1.007 97 S CA -0.634 57.255 58.200 -0.518 0.000 1.358 97 S CB 0.363 63.433 63.200 -0.216 0.000 1.228 97 S HN 0.171 nan 8.310 nan 0.000 0.684 98 D N 0.971 121.052 120.400 -0.533 0.000 2.443 98 D HA 0.348 4.990 4.640 0.003 0.000 0.281 98 D C -1.380 174.795 176.300 -0.208 0.000 1.210 98 D CA -0.285 53.556 54.000 -0.265 0.000 0.875 98 D CB 0.177 40.900 40.800 -0.129 0.000 1.125 98 D HN 0.053 nan 8.370 nan 0.000 0.503 99 F N 2.695 122.644 119.950 -0.002 0.000 2.412 99 F HA 0.359 4.888 4.527 0.003 0.000 0.348 99 F C -1.182 174.548 175.800 -0.117 0.000 1.102 99 F CA -1.282 56.673 58.000 -0.074 0.000 1.196 99 F CB 0.433 39.399 39.000 -0.056 0.000 1.144 99 F HN 0.171 nan 8.300 nan 0.000 0.541 100 P HA 0.379 nan 4.420 nan 0.000 0.278 100 P C -1.082 176.202 177.300 -0.027 0.000 1.266 100 P CA -0.633 62.435 63.100 -0.053 0.000 0.807 100 P CB 0.743 32.360 31.700 -0.139 0.000 1.094 101 A N 1.323 124.132 122.820 -0.020 0.000 2.483 101 A HA 0.297 4.618 4.320 0.003 0.000 0.238 101 A C 0.436 178.003 177.584 -0.028 0.000 1.070 101 A CA 0.281 52.306 52.037 -0.019 0.000 0.770 101 A CB -0.312 18.680 19.000 -0.012 0.000 1.008 101 A HN 0.616 nan 8.150 nan 0.000 0.497 102 R N 0.561 121.041 120.500 -0.034 0.000 2.698 102 R HA 0.565 4.906 4.340 0.003 0.000 0.275 102 R C -1.374 174.904 176.300 -0.037 0.000 1.001 102 R CA -0.315 55.759 56.100 -0.044 0.000 0.896 102 R CB 2.057 32.304 30.300 -0.088 0.000 1.218 102 R HN 0.753 nan 8.270 nan 0.000 0.462 103 S N 0.794 116.465 115.700 -0.048 0.000 2.513 103 S HA 0.791 5.263 4.470 0.003 0.000 0.299 103 S C -1.479 173.084 174.600 -0.063 0.000 1.087 103 S CA -0.674 57.499 58.200 -0.044 0.000 1.012 103 S CB 1.966 65.139 63.200 -0.046 0.000 1.044 103 S HN 0.655 nan 8.310 nan 0.000 0.485 104 A N 2.184 124.999 122.820 -0.008 0.000 2.499 104 A HA 0.689 5.011 4.320 0.003 0.000 0.280 104 A C -0.630 176.977 177.584 0.037 0.000 1.135 104 A CA -0.723 51.329 52.037 0.027 0.000 0.744 104 A CB 0.524 19.663 19.000 0.231 0.000 1.213 104 A HN 1.005 nan 8.150 nan 0.000 0.434 105 V N -0.020 119.911 119.914 0.029 0.000 2.680 105 V HA 0.685 4.807 4.120 0.003 0.000 0.309 105 V C -0.129 176.013 176.094 0.080 0.000 1.052 105 V CA -0.836 61.501 62.300 0.061 0.000 0.908 105 V CB 1.681 33.567 31.823 0.105 0.000 1.001 105 V HN 0.886 nan 8.190 nan 0.000 0.431 106 E N 2.580 122.807 120.200 0.044 0.000 2.217 106 E HA 0.472 4.824 4.350 0.003 0.000 0.279 106 E C -0.118 176.507 176.600 0.042 0.000 1.068 106 E CA -0.496 55.925 56.400 0.036 0.000 0.882 106 E CB 1.427 31.133 29.700 0.010 0.000 1.039 106 E HN 0.923 nan 8.360 nan 0.000 0.418 107 V N 1.558 121.498 119.914 0.044 0.000 3.211 107 V HA 0.626 4.748 4.120 0.003 0.000 0.319 107 V C 0.937 177.022 176.094 -0.015 0.000 1.096 107 V CA 0.181 62.482 62.300 0.002 0.000 1.029 107 V CB 1.187 32.981 31.823 -0.048 0.000 1.137 107 V HN 0.768 nan 8.190 nan 0.000 0.453 108 A N 0.615 123.416 122.820 -0.032 0.000 1.855 108 A HA 0.334 4.656 4.320 0.003 0.000 0.213 108 A C 1.391 178.958 177.584 -0.028 0.000 1.195 108 A CA 0.756 52.777 52.037 -0.027 0.000 0.610 108 A CB -0.145 18.838 19.000 -0.029 0.000 0.837 108 A HN 0.835 nan 8.150 nan 0.000 0.444 109 R N -1.520 118.955 120.500 -0.042 0.000 2.740 109 R HA 0.697 5.038 4.340 0.003 0.000 0.273 109 R C -1.739 174.529 176.300 -0.053 0.000 0.998 109 R CA -0.527 55.551 56.100 -0.037 0.000 0.900 109 R CB 1.719 31.999 30.300 -0.033 0.000 1.223 109 R HN 0.300 nan 8.270 nan 0.000 0.466 110 L N 2.094 123.296 121.223 -0.035 0.000 2.323 110 L HA 0.578 4.920 4.340 0.003 0.000 0.265 110 L C -2.183 174.673 176.870 -0.022 0.000 1.012 110 L CA -2.509 52.309 54.840 -0.035 0.000 0.820 110 L CB 2.055 44.112 42.059 -0.004 0.000 1.334 110 L HN 0.367 nan 8.230 nan 0.000 0.427 111 P HA -0.070 nan 4.420 nan 0.000 0.261 111 P C -0.400 176.904 177.300 0.006 0.000 1.165 111 P CA 0.462 63.556 63.100 -0.010 0.000 0.759 111 P CB 0.147 31.845 31.700 -0.003 0.000 0.772 112 K N 1.890 122.293 120.400 0.006 0.000 3.193 112 K HA -0.283 4.039 4.320 0.003 0.000 0.294 112 K C -0.084 176.523 176.600 0.013 0.000 1.185 112 K CA 1.145 57.440 56.287 0.012 0.000 0.866 112 K CB -2.064 30.448 32.500 0.021 0.000 1.227 112 K HN 0.569 nan 8.250 nan 0.000 0.467 113 D N -1.805 118.600 120.400 0.007 0.000 2.981 113 D HA -0.153 4.489 4.640 0.003 0.000 0.223 113 D C 0.323 176.632 176.300 0.015 0.000 1.151 113 D CA 1.167 55.171 54.000 0.008 0.000 0.827 113 D CB -1.063 39.741 40.800 0.007 0.000 1.101 113 D HN 0.436 nan 8.370 nan 0.000 0.426 114 V N -2.360 117.567 119.914 0.022 0.000 3.237 114 V HA 0.130 4.252 4.120 0.003 0.000 0.305 114 V C 1.446 177.558 176.094 0.029 0.000 1.096 114 V CA -0.018 62.301 62.300 0.032 0.000 1.130 114 V CB 1.318 33.167 31.823 0.044 0.000 1.048 114 V HN 0.071 nan 8.190 nan 0.000 0.484 115 K N 0.933 121.353 120.400 0.033 0.000 2.314 115 K HA 0.373 4.694 4.320 0.003 0.000 0.198 115 K C -0.144 176.462 176.600 0.010 0.000 1.045 115 K CA 0.569 56.868 56.287 0.021 0.000 0.988 115 K CB 0.348 32.864 32.500 0.027 0.000 0.783 115 K HN 0.658 nan 8.250 nan 0.000 0.484 116 I N 0.681 121.273 120.570 0.037 0.000 2.610 116 I HA 0.168 4.340 4.170 0.003 0.000 0.289 116 I C -2.021 174.157 176.117 0.103 0.000 1.163 116 I CA -0.749 60.574 61.300 0.038 0.000 1.044 116 I CB 2.122 40.161 38.000 0.064 0.000 1.251 116 I HN -0.053 nan 8.210 nan 0.000 0.424 117 E N 7.569 127.855 120.200 0.144 0.000 2.275 117 E HA 0.664 5.015 4.350 0.003 0.000 0.270 117 E C -1.820 174.910 176.600 0.217 0.000 0.882 117 E CA -0.590 55.936 56.400 0.209 0.000 0.758 117 E CB 1.678 31.532 29.700 0.258 0.000 1.195 117 E HN 0.630 nan 8.360 nan 0.000 0.419 118 I N 4.263 124.955 120.570 0.203 0.000 2.447 118 I HA 0.228 4.399 4.170 0.003 0.000 0.287 118 I C -0.454 175.764 176.117 0.168 0.000 1.023 118 I CA -0.689 60.715 61.300 0.173 0.000 1.083 118 I CB 1.813 39.975 38.000 0.271 0.000 1.245 118 I HN 0.550 nan 8.210 nan 0.000 0.434 119 E N 7.096 127.361 120.200 0.108 0.000 2.204 119 E HA 0.645 4.997 4.350 0.003 0.000 0.276 119 E C -1.080 175.585 176.600 0.109 0.000 0.974 119 E CA -0.735 55.743 56.400 0.130 0.000 0.815 119 E CB 2.495 32.289 29.700 0.156 0.000 1.119 119 E HN 0.380 nan 8.360 nan 0.000 0.393 120 V N 0.870 120.851 119.914 0.111 0.000 2.960 120 V HA 0.710 4.831 4.120 0.003 0.000 0.315 120 V C -0.593 175.499 176.094 -0.004 0.000 1.087 120 V CA -0.965 61.386 62.300 0.086 0.000 0.982 120 V CB 1.507 33.415 31.823 0.140 0.000 1.039 120 V HN 0.779 nan 8.190 nan 0.000 0.437 121 I N 2.586 123.114 120.570 -0.071 0.000 2.499 121 I HA 0.865 5.036 4.170 0.003 0.000 0.288 121 I C -0.061 175.964 176.117 -0.152 0.000 1.048 121 I CA -0.692 60.456 61.300 -0.254 0.000 1.062 121 I CB 1.765 39.535 38.000 -0.382 0.000 1.238 121 I HN 1.068 nan 8.210 nan 0.000 0.426 122 A N 4.854 127.580 122.820 -0.158 0.000 2.539 122 A HA 0.622 4.944 4.320 0.003 0.000 0.296 122 A C -1.186 176.373 177.584 -0.043 0.000 1.073 122 A CA -0.607 51.401 52.037 -0.050 0.000 0.700 122 A CB 2.169 21.163 19.000 -0.011 0.000 1.296 122 A HN 0.750 nan 8.150 nan 0.000 0.405 123 E N 1.642 121.860 120.200 0.029 0.000 2.197 123 E HA 0.484 4.835 4.350 0.003 0.000 0.281 123 E C -0.924 175.710 176.600 0.056 0.000 0.995 123 E CA -0.560 55.869 56.400 0.048 0.000 0.808 123 E CB 0.722 30.473 29.700 0.085 0.000 1.093 123 E HN 0.621 nan 8.360 nan 0.000 0.394 124 L N 6.052 127.284 121.223 0.016 0.000 2.477 124 L HA 0.108 4.449 4.340 0.003 0.000 0.272 124 L C 0.866 177.714 176.870 -0.037 0.000 1.157 124 L CA 0.004 54.828 54.840 -0.027 0.000 0.889 124 L CB -0.165 41.883 42.059 -0.019 0.000 1.158 124 L HN 0.630 nan 8.230 nan 0.000 0.473 125 I N 0.000 120.472 120.570 -0.163 0.000 2.984 125 I HA 0.000 4.172 4.170 0.003 0.000 0.288 125 I CA 0.000 61.181 61.300 -0.198 0.000 1.566 125 I CB 0.000 37.796 38.000 -0.339 0.000 1.214 125 I HN 0.000 nan 8.210 nan 0.000 0.494