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 3lwz_1_C DATA FIRST_RESID 1 DATA SEQUENCE MSDKFHILLL NGPNLNLLGT REPEKYGYTT LAEIVSQLEI QAQGMDVALS DATA SEQUENCE HLQSNAEHAL IDSIHQARGN TDFILINPAA FTHTSVALRD ALLGVQIPFI DATA SEQUENCE EIHLSNVHAR EPFRHHSYLS DIAVGVICGL GADGYNFALQ AAVNRLSK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 S N 1.510 117.213 115.700 0.004 0.000 2.707 2 S HA 0.422 4.892 4.470 0.000 0.000 0.276 2 S C 0.026 174.611 174.600 -0.025 0.000 1.179 2 S CA -0.700 57.492 58.200 -0.013 0.000 0.992 2 S CB 1.005 64.192 63.200 -0.021 0.000 1.030 2 S HN 0.754 nan 8.310 nan 0.000 0.554 3 D N 0.226 120.587 120.400 -0.065 0.000 2.354 3 D HA 0.098 4.738 4.640 0.000 0.000 0.209 3 D C 0.234 176.376 176.300 -0.263 0.000 1.015 3 D CA 0.387 54.311 54.000 -0.126 0.000 0.867 3 D CB 0.150 40.881 40.800 -0.114 0.000 0.933 3 D HN 0.247 nan 8.370 nan 0.000 0.520 4 K N 0.698 120.989 120.400 -0.182 0.000 2.322 4 K HA 0.138 4.458 4.320 0.000 0.000 0.283 4 K C -0.377 176.159 176.600 -0.106 0.000 1.042 4 K CA -0.471 55.691 56.287 -0.209 0.000 0.958 4 K CB 0.459 32.913 32.500 -0.076 0.000 0.984 4 K HN -0.302 nan 8.250 nan 0.000 0.473 5 F N 2.762 122.757 119.950 0.075 0.000 2.506 5 F HA 0.083 4.610 4.527 0.000 0.000 0.351 5 F C 0.907 176.802 175.800 0.159 0.000 1.136 5 F CA -0.033 58.028 58.000 0.102 0.000 1.298 5 F CB 0.382 39.426 39.000 0.073 0.000 1.145 5 F HN 0.462 nan 8.300 nan 0.000 0.593 6 H N 3.850 123.083 119.070 0.272 0.000 2.589 6 H HA 0.539 5.095 4.556 0.000 0.000 0.335 6 H C -1.276 174.158 175.328 0.177 0.000 1.019 6 H CA -0.655 55.498 56.048 0.175 0.000 1.213 6 H CB 1.012 30.851 29.762 0.127 0.000 1.472 6 H HN 0.539 nan 8.280 nan 0.000 0.508 7 I N 5.828 126.279 120.570 -0.200 0.000 2.474 7 I HA 0.121 4.291 4.170 0.000 0.000 0.294 7 I C -0.793 175.156 176.117 -0.279 0.000 1.005 7 I CA -1.041 60.166 61.300 -0.155 0.000 1.113 7 I CB 2.110 40.124 38.000 0.023 0.000 1.289 7 I HN 0.370 nan 8.210 nan 0.000 0.436 8 L N 7.509 128.627 121.223 -0.176 0.000 2.287 8 L HA 0.510 4.850 4.340 0.000 0.000 0.287 8 L C -1.098 175.799 176.870 0.045 0.000 1.022 8 L CA -0.433 54.358 54.840 -0.081 0.000 0.814 8 L CB 1.406 43.423 42.059 -0.069 0.000 1.217 8 L HN 0.474 nan 8.230 nan 0.000 0.420 9 L N 6.396 127.678 121.223 0.099 0.000 2.272 9 L HA 0.578 4.918 4.340 0.000 0.000 0.289 9 L C -1.345 175.629 176.870 0.174 0.000 1.032 9 L CA 0.023 54.969 54.840 0.177 0.000 0.810 9 L CB 0.909 43.099 42.059 0.218 0.000 1.205 9 L HN 0.597 nan 8.230 nan 0.000 0.422 10 L N 5.564 126.866 121.223 0.131 0.000 2.341 10 L HA 0.573 4.913 4.340 0.000 0.000 0.278 10 L C -0.548 176.385 176.870 0.106 0.000 1.005 10 L CA -0.572 54.299 54.840 0.051 0.000 0.818 10 L CB 1.686 43.741 42.059 -0.007 0.000 1.259 10 L HN 0.605 nan 8.230 nan 0.000 0.418 11 N N 1.688 120.435 118.700 0.079 0.000 2.354 11 N HA 0.409 5.149 4.740 0.000 0.000 0.287 11 N C -0.057 175.465 175.510 0.021 0.000 1.016 11 N CA -0.219 52.896 53.050 0.109 0.000 0.871 11 N CB 2.667 41.281 38.487 0.211 0.000 1.299 11 N HN 0.765 nan 8.380 nan 0.000 0.482 12 G N 1.688 110.482 108.800 -0.009 0.000 2.494 12 G HA2 0.315 4.275 3.960 0.000 0.000 0.270 12 G HA3 0.315 4.275 3.960 0.000 0.000 0.270 12 G C -2.453 172.345 174.900 -0.169 0.000 1.423 12 G CA -0.731 44.314 45.100 -0.091 0.000 1.055 12 G HN 0.290 nan 8.290 nan 0.000 0.536 13 P HA 0.057 nan 4.420 nan 0.000 0.269 13 P C -0.208 176.985 177.300 -0.178 0.000 1.209 13 P CA 0.101 63.012 63.100 -0.315 0.000 0.776 13 P CB 0.769 32.129 31.700 -0.565 0.000 0.876 14 N N -0.111 118.524 118.700 -0.108 0.000 2.955 14 N HA -0.175 4.566 4.740 0.000 0.000 0.230 14 N C 1.083 176.569 175.510 -0.040 0.000 0.891 14 N CA 0.963 53.974 53.050 -0.065 0.000 1.002 14 N CB -1.766 36.684 38.487 -0.062 0.000 1.063 14 N HN 0.421 nan 8.380 nan 0.000 0.601 15 L N 1.748 122.953 121.223 -0.030 0.000 2.275 15 L HA -0.075 4.266 4.340 0.000 0.000 0.215 15 L C 2.139 179.010 176.870 0.001 0.000 1.119 15 L CA 1.271 56.113 54.840 0.002 0.000 0.790 15 L CB -0.417 41.661 42.059 0.033 0.000 0.919 15 L HN 0.353 nan 8.230 nan 0.000 0.443 16 N N 0.865 119.562 118.700 -0.005 0.000 2.443 16 N HA -0.197 4.544 4.740 0.000 0.000 0.184 16 N C 1.552 177.055 175.510 -0.012 0.000 1.037 16 N CA 1.172 54.220 53.050 -0.003 0.000 0.896 16 N CB -0.387 38.098 38.487 -0.003 0.000 0.959 16 N HN 0.422 nan 8.380 nan 0.000 0.442 17 L N 0.389 121.599 121.223 -0.021 0.000 2.478 17 L HA 0.172 4.512 4.340 0.000 0.000 0.223 17 L C 0.785 177.633 176.870 -0.035 0.000 1.140 17 L CA -0.152 54.669 54.840 -0.031 0.000 0.842 17 L CB -0.305 41.727 42.059 -0.045 0.000 0.953 17 L HN 0.035 nan 8.230 nan 0.000 0.452 18 L N 1.060 122.269 121.223 -0.024 0.000 2.640 18 L HA -0.059 4.281 4.340 0.000 0.000 0.280 18 L C 1.396 178.255 176.870 -0.019 0.000 1.229 18 L CA 1.001 55.830 54.840 -0.019 0.000 0.919 18 L CB -0.075 41.983 42.059 -0.002 0.000 1.168 18 L HN 0.417 nan 8.230 nan 0.000 0.496 19 G N 1.504 110.286 108.800 -0.030 0.000 2.176 19 G HA2 -0.325 3.635 3.960 0.000 0.000 0.253 19 G HA3 -0.325 3.635 3.960 0.000 0.000 0.253 19 G C 0.737 175.595 174.900 -0.070 0.000 0.979 19 G CA 0.593 45.671 45.100 -0.036 0.000 0.641 19 G HN 0.737 nan 8.290 nan 0.000 0.530 20 T N -2.688 111.824 114.554 -0.071 0.000 3.015 20 T HA 0.350 4.700 4.350 0.000 0.000 0.250 20 T C 1.056 175.699 174.700 -0.095 0.000 1.057 20 T CA 0.776 62.835 62.100 -0.068 0.000 1.066 20 T CB 0.364 69.206 68.868 -0.044 0.000 0.959 20 T HN 0.505 nan 8.240 nan 0.000 0.488 21 R N 1.960 122.382 120.500 -0.131 0.000 2.202 21 R HA 0.185 4.525 4.340 0.000 0.000 0.334 21 R C -0.647 175.578 176.300 -0.125 0.000 1.036 21 R CA -0.096 55.905 56.100 -0.165 0.000 0.878 21 R CB -0.114 30.017 30.300 -0.281 0.000 1.067 21 R HN 0.374 nan 8.270 nan 0.000 0.457 22 E N 3.634 123.808 120.200 -0.043 0.000 2.106 22 E HA -0.208 4.143 4.350 0.000 0.000 0.175 22 E C -1.891 174.716 176.600 0.011 0.000 1.448 22 E CA -0.260 56.173 56.400 0.055 0.000 0.672 22 E CB -0.426 29.414 29.700 0.235 0.000 1.057 22 E HN 0.633 nan 8.360 nan 0.000 0.321 23 P HA -0.242 nan 4.420 nan 0.000 0.216 23 P C 0.966 177.955 177.300 -0.518 0.000 1.154 23 P CA 1.402 64.107 63.100 -0.658 0.000 0.865 23 P CB 0.174 31.110 31.700 -1.273 0.000 0.789 24 E N -0.539 119.542 120.200 -0.199 0.000 2.204 24 E HA -0.172 4.178 4.350 0.000 0.000 0.195 24 E C 1.535 178.136 176.600 0.002 0.000 0.990 24 E CA 1.032 57.453 56.400 0.035 0.000 0.821 24 E CB -0.239 29.508 29.700 0.078 0.000 0.750 24 E HN 0.390 nan 8.360 nan 0.000 0.477 25 K N -1.099 119.277 120.400 -0.039 0.000 2.360 25 K HA 0.098 4.418 4.320 0.000 0.000 0.196 25 K C 0.545 176.952 176.600 -0.322 0.000 1.049 25 K CA 0.165 56.359 56.287 -0.155 0.000 1.049 25 K CB 0.649 33.038 32.500 -0.185 0.000 0.881 25 K HN 0.106 nan 8.250 nan 0.000 0.542 26 Y N 0.053 120.309 120.300 -0.072 0.000 2.432 26 Y HA 0.250 4.800 4.550 0.000 0.000 0.252 26 Y C 0.689 176.553 175.900 -0.059 0.000 1.097 26 Y CA 0.054 58.120 58.100 -0.058 0.000 1.250 26 Y CB 1.913 40.335 38.460 -0.064 0.000 1.245 26 Y HN 0.075 nan 8.280 nan 0.000 0.522 27 G N -0.459 108.356 108.800 0.025 0.000 2.587 27 G HA2 -0.212 3.749 3.960 0.000 0.000 0.686 27 G HA3 -0.212 3.749 3.960 0.000 0.000 0.686 27 G C -0.787 174.072 174.900 -0.068 0.000 1.236 27 G CA -0.806 44.321 45.100 0.045 0.000 0.820 27 G HN 0.142 nan 8.290 nan 0.000 0.645 28 Y N 0.151 120.475 120.300 0.041 0.000 2.458 28 Y HA 0.289 4.839 4.550 0.000 0.000 0.256 28 Y C 2.096 178.005 175.900 0.015 0.000 1.159 28 Y CA 0.526 58.642 58.100 0.027 0.000 1.261 28 Y CB 0.798 39.269 38.460 0.018 0.000 1.119 28 Y HN 0.539 nan 8.280 nan 0.000 0.524 29 T N 1.831 116.466 114.554 0.134 0.000 2.853 29 T HA 0.114 4.464 4.350 0.000 0.000 0.298 29 T C 0.648 175.370 174.700 0.037 0.000 0.978 29 T CA 0.081 62.223 62.100 0.071 0.000 1.152 29 T CB 0.383 69.280 68.868 0.048 0.000 0.914 29 T HN 0.296 nan 8.240 nan 0.000 0.539 30 T N 1.392 115.957 114.554 0.017 0.000 2.927 30 T HA 0.396 4.746 4.350 0.000 0.000 0.281 30 T C 1.301 175.975 174.700 -0.043 0.000 0.998 30 T CA -1.066 61.031 62.100 -0.005 0.000 1.019 30 T CB 0.906 69.774 68.868 -0.000 0.000 1.061 30 T HN 0.231 nan 8.240 nan 0.000 0.518 31 L N 1.757 122.950 121.223 -0.050 0.000 2.083 31 L HA 0.129 4.469 4.340 0.000 0.000 0.209 31 L C 2.762 179.549 176.870 -0.140 0.000 1.083 31 L CA 2.348 57.128 54.840 -0.099 0.000 0.752 31 L CB -1.534 40.491 42.059 -0.056 0.000 0.899 31 L HN 0.952 nan 8.230 nan 0.000 0.433 32 A N -0.796 121.972 122.820 -0.086 0.000 1.908 32 A HA -0.255 4.065 4.320 0.000 0.000 0.218 32 A C 2.172 179.693 177.584 -0.106 0.000 1.181 32 A CA 1.963 53.947 52.037 -0.087 0.000 0.627 32 A CB -0.620 18.355 19.000 -0.041 0.000 0.818 32 A HN 0.609 nan 8.150 nan 0.000 0.445 33 E N -0.420 119.730 120.200 -0.084 0.000 2.106 33 E HA -0.126 4.224 4.350 0.000 0.000 0.192 33 E C 1.875 178.403 176.600 -0.119 0.000 0.984 33 E CA 1.163 57.516 56.400 -0.078 0.000 0.806 33 E CB -0.276 29.398 29.700 -0.044 0.000 0.750 33 E HN 0.717 nan 8.360 nan 0.000 0.458 34 I N 0.532 121.002 120.570 -0.167 0.000 2.179 34 I HA -0.246 3.924 4.170 0.000 0.000 0.242 34 I C 2.309 178.243 176.117 -0.304 0.000 1.088 34 I CA 0.780 61.932 61.300 -0.246 0.000 1.357 34 I CB -0.187 37.600 38.000 -0.354 0.000 1.051 34 I HN -0.006 nan 8.210 nan 0.000 0.409 35 V N 0.894 120.600 119.914 -0.347 0.000 2.358 35 V HA -0.261 3.859 4.120 0.000 0.000 0.246 35 V C 2.678 178.644 176.094 -0.213 0.000 1.047 35 V CA 2.216 64.292 62.300 -0.374 0.000 1.035 35 V CB -0.740 30.764 31.823 -0.533 0.000 0.658 35 V HN 0.610 nan 8.190 nan 0.000 0.452 36 S N -0.575 115.031 115.700 -0.156 0.000 2.383 36 S HA -0.248 4.222 4.470 0.000 0.000 0.227 36 S C 1.895 176.447 174.600 -0.081 0.000 1.026 36 S CA 1.092 59.236 58.200 -0.095 0.000 0.981 36 S CB -0.403 62.755 63.200 -0.069 0.000 0.818 36 S HN 0.548 nan 8.310 nan 0.000 0.472 37 Q N 1.073 120.817 119.800 -0.094 0.000 2.230 37 Q HA 0.194 4.534 4.340 0.000 0.000 0.202 37 Q C 2.289 178.245 176.000 -0.073 0.000 0.963 37 Q CA 0.842 56.600 55.803 -0.074 0.000 0.866 37 Q CB -0.557 28.136 28.738 -0.075 0.000 0.931 37 Q HN 0.593 nan 8.270 nan 0.000 0.452 38 L N 0.298 121.460 121.223 -0.101 0.000 2.109 38 L HA -0.150 4.190 4.340 0.000 0.000 0.207 38 L C 2.195 179.039 176.870 -0.043 0.000 1.086 38 L CA 0.980 55.774 54.840 -0.078 0.000 0.760 38 L CB -0.251 41.740 42.059 -0.113 0.000 0.910 38 L HN 0.202 nan 8.230 nan 0.000 0.437 39 E N 0.315 120.486 120.200 -0.049 0.000 2.110 39 E HA -0.215 4.135 4.350 0.000 0.000 0.193 39 E C 2.260 178.855 176.600 -0.007 0.000 0.988 39 E CA 1.192 57.582 56.400 -0.017 0.000 0.804 39 E CB -0.068 29.620 29.700 -0.020 0.000 0.745 39 E HN 0.477 nan 8.360 nan 0.000 0.458 40 I N 0.970 121.530 120.570 -0.018 0.000 2.252 40 I HA -0.302 3.868 4.170 0.000 0.000 0.245 40 I C 2.796 178.911 176.117 -0.004 0.000 1.102 40 I CA 1.152 62.446 61.300 -0.010 0.000 1.385 40 I CB -0.247 37.743 38.000 -0.017 0.000 1.064 40 I HN 0.146 nan 8.210 nan 0.000 0.414 41 Q N 1.214 121.009 119.800 -0.008 0.000 2.050 41 Q HA -0.244 4.096 4.340 0.000 0.000 0.202 41 Q C 2.336 178.345 176.000 0.014 0.000 0.980 41 Q CA 2.051 57.854 55.803 0.000 0.000 0.840 41 Q CB -0.120 28.614 28.738 -0.008 0.000 0.898 41 Q HN 0.536 nan 8.270 nan 0.000 0.424 42 A N 0.497 123.328 122.820 0.018 0.000 1.902 42 A HA -0.270 4.050 4.320 0.000 0.000 0.217 42 A C 1.989 179.597 177.584 0.040 0.000 1.181 42 A CA 1.780 53.839 52.037 0.038 0.000 0.623 42 A CB -0.781 18.247 19.000 0.048 0.000 0.818 42 A HN 0.511 nan 8.150 nan 0.000 0.443 43 Q N -0.040 119.778 119.800 0.029 0.000 2.170 43 Q HA -0.040 4.301 4.340 0.000 0.000 0.203 43 Q C 1.847 177.860 176.000 0.021 0.000 0.976 43 Q CA 2.000 57.818 55.803 0.025 0.000 0.858 43 Q CB -0.918 27.830 28.738 0.017 0.000 0.907 43 Q HN 0.509 nan 8.270 nan 0.000 0.433 44 G N -0.221 108.590 108.800 0.019 0.000 2.443 44 G HA2 -0.176 3.785 3.960 0.000 0.000 0.219 44 G HA3 -0.176 3.785 3.960 0.000 0.000 0.219 44 G C 1.137 176.052 174.900 0.024 0.000 1.131 44 G CA 0.812 45.923 45.100 0.018 0.000 0.775 44 G HN 0.414 nan 8.290 nan 0.000 0.547 45 M N 0.300 119.920 119.600 0.034 0.000 2.495 45 M HA 0.193 4.674 4.480 0.000 0.000 0.237 45 M C 0.206 176.539 176.300 0.054 0.000 1.131 45 M CA 0.104 55.432 55.300 0.048 0.000 1.032 45 M CB 0.382 33.017 32.600 0.060 0.000 1.513 45 M HN -0.067 nan 8.290 nan 0.000 0.488 46 D N 1.467 121.891 120.400 0.040 0.000 2.746 46 D HA -0.098 4.542 4.640 0.000 0.000 0.236 46 D C -0.545 175.785 176.300 0.051 0.000 1.129 46 D CA 0.689 54.707 54.000 0.030 0.000 0.691 46 D CB -1.335 39.468 40.800 0.005 0.000 1.077 46 D HN 0.385 nan 8.370 nan 0.000 0.432 47 V N -3.004 116.962 119.914 0.085 0.000 2.513 47 V HA 0.874 4.994 4.120 0.000 0.000 0.299 47 V C 0.395 176.566 176.094 0.129 0.000 1.035 47 V CA -0.578 61.804 62.300 0.136 0.000 0.889 47 V CB 2.204 34.131 31.823 0.173 0.000 0.988 47 V HN 0.252 nan 8.190 nan 0.000 0.440 48 A N 4.680 127.603 122.820 0.172 0.000 2.388 48 A HA 0.768 5.088 4.320 0.000 0.000 0.257 48 A C -0.611 177.140 177.584 0.278 0.000 1.095 48 A CA -0.347 51.813 52.037 0.204 0.000 0.791 48 A CB 0.703 19.828 19.000 0.208 0.000 1.029 48 A HN 1.496 nan 8.150 nan 0.000 0.489 49 L N 2.128 123.484 121.223 0.222 0.000 2.406 49 L HA 0.597 4.937 4.340 0.000 0.000 0.272 49 L C -0.323 176.667 176.870 0.200 0.000 0.980 49 L CA 0.275 55.216 54.840 0.169 0.000 0.831 49 L CB 2.107 44.224 42.059 0.096 0.000 1.253 49 L HN 0.576 nan 8.230 nan 0.000 0.406 50 S N 3.472 119.306 115.700 0.224 0.000 2.593 50 S HA 0.589 5.059 4.470 0.000 0.000 0.297 50 S C -1.228 173.480 174.600 0.180 0.000 1.112 50 S CA -0.485 57.851 58.200 0.226 0.000 1.043 50 S CB 1.078 64.477 63.200 0.331 0.000 1.054 50 S HN 0.725 nan 8.310 nan 0.000 0.516 51 H N 1.131 120.231 119.070 0.050 0.000 2.806 51 H HA 0.694 5.251 4.556 0.000 0.000 0.367 51 H C -2.025 173.312 175.328 0.014 0.000 1.136 51 H CA -0.762 55.298 56.048 0.020 0.000 1.178 51 H CB 1.493 31.253 29.762 -0.004 0.000 1.718 51 H HN 0.482 nan 8.280 nan 0.000 0.540 52 L N 4.148 124.908 121.223 -0.771 0.000 2.464 52 L HA 0.298 4.638 4.340 0.000 0.000 0.266 52 L C -1.574 174.854 176.870 -0.737 0.000 0.965 52 L CA -0.401 54.044 54.840 -0.658 0.000 0.833 52 L CB 1.966 43.867 42.059 -0.262 0.000 1.296 52 L HN 0.666 nan 8.230 nan 0.000 0.405 53 Q N 3.161 122.651 119.800 -0.515 0.000 2.337 53 Q HA 0.733 5.073 4.340 0.000 0.000 0.266 53 Q C -1.762 174.172 176.000 -0.109 0.000 1.023 53 Q CA -0.168 55.531 55.803 -0.174 0.000 0.829 53 Q CB 2.087 30.835 28.738 0.018 0.000 1.306 53 Q HN 0.775 nan 8.270 nan 0.000 0.449 54 S N 2.857 118.513 115.700 -0.072 0.000 2.537 54 S HA 0.420 4.890 4.470 0.000 0.000 0.270 54 S C -0.316 174.264 174.600 -0.033 0.000 1.142 54 S CA -0.536 57.629 58.200 -0.058 0.000 0.870 54 S CB 0.926 64.076 63.200 -0.083 0.000 1.112 54 S HN 0.705 nan 8.310 nan 0.000 0.466 55 N N 1.547 120.233 118.700 -0.024 0.000 2.412 55 N HA 0.178 4.918 4.740 0.000 0.000 0.184 55 N C 0.162 175.742 175.510 0.116 0.000 1.101 55 N CA 0.338 53.383 53.050 -0.009 0.000 0.881 55 N CB 0.378 38.857 38.487 -0.014 0.000 0.969 55 N HN 0.605 nan 8.380 nan 0.000 0.459 56 A N 0.789 123.644 122.820 0.058 0.000 2.252 56 A HA 0.174 4.494 4.320 0.000 0.000 0.309 56 A C 1.250 178.824 177.584 -0.018 0.000 1.285 56 A CA -0.556 51.478 52.037 -0.005 0.000 0.900 56 A CB 0.952 19.774 19.000 -0.296 0.000 1.157 56 A HN 0.173 nan 8.150 nan 0.000 0.536 57 E N 2.169 122.369 120.200 -0.000 0.000 2.097 57 E HA -0.290 4.060 4.350 0.000 0.000 0.196 57 E C 1.520 178.003 176.600 -0.195 0.000 1.000 57 E CA 1.928 58.157 56.400 -0.285 0.000 0.804 57 E CB -0.247 29.091 29.700 -0.603 0.000 0.740 57 E HN 0.985 nan 8.360 nan 0.000 0.454 58 H N -0.784 118.218 119.070 -0.113 0.000 2.423 58 H HA 0.028 4.584 4.556 0.000 0.000 0.297 58 H C 1.829 177.096 175.328 -0.102 0.000 1.075 58 H CA 1.169 57.150 56.048 -0.112 0.000 1.342 58 H CB -0.260 29.455 29.762 -0.078 0.000 1.395 58 H HN 0.229 nan 8.280 nan 0.000 0.530 59 A N 2.102 124.557 122.820 -0.607 0.000 1.898 59 A HA -0.018 4.303 4.320 0.000 0.000 0.216 59 A C 2.806 180.277 177.584 -0.189 0.000 1.181 59 A CA 1.124 52.951 52.037 -0.350 0.000 0.620 59 A CB -0.783 18.003 19.000 -0.358 0.000 0.819 59 A HN 0.373 nan 8.150 nan 0.000 0.442 60 L N -0.630 120.495 121.223 -0.163 0.000 2.056 60 L HA -0.151 4.189 4.340 0.000 0.000 0.207 60 L C 2.457 179.226 176.870 -0.169 0.000 1.078 60 L CA 1.106 55.874 54.840 -0.121 0.000 0.749 60 L CB -0.553 41.476 42.059 -0.049 0.000 0.901 60 L HN 0.355 nan 8.230 nan 0.000 0.433 61 I N -0.082 120.358 120.570 -0.217 0.000 2.179 61 I HA -0.287 3.883 4.170 0.000 0.000 0.242 61 I C 2.121 177.921 176.117 -0.527 0.000 1.088 61 I CA 1.228 62.316 61.300 -0.352 0.000 1.357 61 I CB -0.379 37.424 38.000 -0.328 0.000 1.051 61 I HN 0.266 nan 8.210 nan 0.000 0.409 62 D N 0.096 120.303 120.400 -0.321 0.000 2.144 62 D HA -0.177 4.463 4.640 0.000 0.000 0.199 62 D C 2.289 178.523 176.300 -0.109 0.000 0.984 62 D CA 1.393 55.273 54.000 -0.200 0.000 0.834 62 D CB -0.185 40.590 40.800 -0.043 0.000 0.955 62 D HN 0.161 nan 8.370 nan 0.000 0.465 63 S N -0.230 115.407 115.700 -0.105 0.000 2.368 63 S HA -0.086 4.384 4.470 0.000 0.000 0.224 63 S C 2.120 176.702 174.600 -0.030 0.000 1.029 63 S CA 0.534 58.703 58.200 -0.052 0.000 0.988 63 S CB -0.195 62.966 63.200 -0.065 0.000 0.838 63 S HN 0.165 nan 8.310 nan 0.000 0.462 64 I N 0.829 121.354 120.570 -0.074 0.000 2.179 64 I HA -0.203 3.967 4.170 0.000 0.000 0.242 64 I C 2.314 178.484 176.117 0.089 0.000 1.088 64 I CA 1.731 63.014 61.300 -0.027 0.000 1.357 64 I CB -0.583 37.372 38.000 -0.075 0.000 1.051 64 I HN 0.454 nan 8.210 nan 0.000 0.409 65 H N 0.203 119.262 119.070 -0.018 0.000 2.352 65 H HA -0.202 4.354 4.556 0.000 0.000 0.299 65 H C 2.078 177.409 175.328 0.005 0.000 1.097 65 H CA 1.080 57.123 56.048 -0.008 0.000 1.311 65 H CB -0.027 29.731 29.762 -0.007 0.000 1.377 65 H HN 0.441 nan 8.280 nan 0.000 0.504 66 Q N 0.098 119.980 119.800 0.137 0.000 2.436 66 Q HA 0.018 4.358 4.340 0.000 0.000 0.209 66 Q C 2.270 178.320 176.000 0.085 0.000 0.965 66 Q CA 0.533 56.390 55.803 0.090 0.000 0.910 66 Q CB 0.305 29.082 28.738 0.065 0.000 0.980 66 Q HN 0.438 nan 8.270 nan 0.000 0.491 67 A N 0.955 123.826 122.820 0.085 0.000 2.067 67 A HA -0.042 4.278 4.320 0.000 0.000 0.217 67 A C 0.664 178.301 177.584 0.089 0.000 1.156 67 A CA 0.031 52.124 52.037 0.094 0.000 0.683 67 A CB -0.061 18.978 19.000 0.065 0.000 0.808 67 A HN 0.161 nan 8.150 nan 0.000 0.455 68 R N -0.612 119.931 120.500 0.071 0.000 2.494 68 R HA 0.212 4.552 4.340 0.000 0.000 0.291 68 R C 1.319 177.653 176.300 0.058 0.000 0.953 68 R CA 0.806 56.938 56.100 0.054 0.000 1.098 68 R CB -0.211 30.110 30.300 0.035 0.000 0.911 68 R HN 0.705 nan 8.270 nan 0.000 0.407 69 G N 2.601 111.436 108.800 0.059 0.000 2.184 69 G HA2 -0.375 3.585 3.960 0.000 0.000 0.264 69 G HA3 -0.375 3.585 3.960 0.000 0.000 0.264 69 G C 0.296 175.243 174.900 0.079 0.000 0.975 69 G CA 0.790 45.926 45.100 0.060 0.000 0.642 69 G HN 0.824 nan 8.290 nan 0.000 0.536 70 N N -2.002 116.766 118.700 0.112 0.000 2.082 70 N HA 0.272 5.012 4.740 0.000 0.000 0.228 70 N C 0.070 175.758 175.510 0.297 0.000 1.341 70 N CA 0.688 53.831 53.050 0.154 0.000 0.873 70 N CB 0.776 39.328 38.487 0.109 0.000 1.137 70 N HN 0.186 nan 8.380 nan 0.000 0.505 71 T N -0.005 114.688 114.554 0.231 0.000 2.848 71 T HA 0.288 4.638 4.350 0.000 0.000 0.285 71 T C -0.488 174.287 174.700 0.125 0.000 0.995 71 T CA -0.624 61.588 62.100 0.188 0.000 0.970 71 T CB 2.028 70.943 68.868 0.078 0.000 0.976 71 T HN 0.015 nan 8.240 nan 0.000 0.441 72 D N 1.104 121.590 120.400 0.144 0.000 2.305 72 D HA 0.170 4.810 4.640 0.000 0.000 0.206 72 D C -0.123 176.281 176.300 0.174 0.000 0.974 72 D CA 0.799 54.891 54.000 0.154 0.000 0.871 72 D CB 0.572 41.488 40.800 0.192 0.000 0.947 72 D HN 0.342 nan 8.370 nan 0.000 0.516 73 F N 0.131 120.065 119.950 -0.026 0.000 2.688 73 F HA 0.351 4.878 4.527 0.000 0.000 0.308 73 F C -1.664 174.131 175.800 -0.009 0.000 1.117 73 F CA -0.833 57.157 58.000 -0.017 0.000 0.976 73 F CB 1.569 40.538 39.000 -0.052 0.000 1.291 73 F HN -0.376 nan 8.300 nan 0.000 0.439 74 I N 5.514 126.110 120.570 0.042 0.000 2.433 74 I HA 0.437 4.607 4.170 0.000 0.000 0.292 74 I C -1.124 175.172 176.117 0.299 0.000 1.001 74 I CA -0.696 60.684 61.300 0.133 0.000 1.119 74 I CB 1.704 39.719 38.000 0.026 0.000 1.289 74 I HN 0.320 nan 8.210 nan 0.000 0.438 75 L N 7.486 128.862 121.223 0.255 0.000 2.287 75 L HA 0.612 4.952 4.340 0.000 0.000 0.287 75 L C -0.596 176.378 176.870 0.172 0.000 1.022 75 L CA -0.444 54.543 54.840 0.244 0.000 0.814 75 L CB 1.799 43.988 42.059 0.216 0.000 1.217 75 L HN 0.524 nan 8.230 nan 0.000 0.420 76 I N 3.657 124.313 120.570 0.144 0.000 2.478 76 I HA 0.339 4.509 4.170 0.000 0.000 0.287 76 I C -0.954 175.154 176.117 -0.015 0.000 1.042 76 I CA -0.399 60.940 61.300 0.064 0.000 1.067 76 I CB 1.838 39.825 38.000 -0.021 0.000 1.233 76 I HN 0.552 nan 8.210 nan 0.000 0.431 77 N N 9.788 128.477 118.700 -0.018 0.000 2.589 77 N HA 0.383 5.123 4.740 0.000 0.000 0.232 77 N C -2.072 173.375 175.510 -0.105 0.000 1.015 77 N CA -2.479 50.477 53.050 -0.158 0.000 0.931 77 N CB 1.353 39.797 38.487 -0.072 0.000 1.150 77 N HN 0.374 nan 8.380 nan 0.000 0.512 78 P HA 0.053 nan 4.420 nan 0.000 0.236 78 P C 0.567 177.856 177.300 -0.018 0.000 1.177 78 P CA 0.533 63.623 63.100 -0.017 0.000 0.773 78 P CB 0.225 31.946 31.700 0.034 0.000 0.878 79 A N 1.183 123.990 122.820 -0.022 0.000 5.584 79 A HA -0.298 4.022 4.320 0.000 0.000 0.303 79 A C 1.975 179.600 177.584 0.068 0.000 1.923 79 A CA 1.951 54.017 52.037 0.049 0.000 0.717 79 A CB -2.284 16.682 19.000 -0.057 0.000 1.281 79 A HN 0.321 nan 8.150 nan 0.000 0.379 80 A N -2.647 120.177 122.820 0.007 0.000 2.024 80 A HA 0.179 4.499 4.320 0.000 0.000 0.220 80 A C 1.677 179.384 177.584 0.204 0.000 1.164 80 A CA 2.467 54.592 52.037 0.147 0.000 0.643 80 A CB -0.754 18.308 19.000 0.103 0.000 0.806 80 A HN 1.143 nan 8.150 nan 0.000 0.451 81 F N -0.094 119.897 119.950 0.068 0.000 2.451 81 F HA -0.064 4.463 4.527 -0.000 0.000 0.299 81 F C 2.600 178.424 175.800 0.041 0.000 1.101 81 F CA 1.037 59.072 58.000 0.058 0.000 1.436 81 F CB -1.545 37.468 39.000 0.023 0.000 1.074 81 F HN 0.220 nan 8.300 nan 0.000 0.553 82 T N -1.224 113.388 114.554 0.096 0.000 2.881 82 T HA -0.170 4.181 4.350 0.000 0.000 0.270 82 T C 1.797 176.504 174.700 0.012 0.000 1.068 82 T CA 1.416 63.520 62.100 0.008 0.000 1.131 82 T CB -0.263 68.579 68.868 -0.042 0.000 0.871 82 T HN 0.315 nan 8.240 nan 0.000 0.479 83 H N -0.201 119.060 119.070 0.319 0.000 2.551 83 H HA 0.204 4.760 4.556 0.000 0.000 0.266 83 H C 2.314 177.910 175.328 0.448 0.000 0.964 83 H CA 1.517 57.767 56.048 0.337 0.000 1.180 83 H CB 0.083 30.044 29.762 0.332 0.000 1.408 83 H HN 0.577 nan 8.280 nan 0.000 0.563 84 T N -3.809 111.068 114.554 0.537 0.000 2.966 84 T HA 0.104 4.454 4.350 0.000 0.000 0.254 84 T C 0.983 175.844 174.700 0.268 0.000 0.961 84 T CA -0.186 62.186 62.100 0.452 0.000 0.915 84 T CB -0.032 69.025 68.868 0.316 0.000 1.186 84 T HN 0.021 nan 8.240 nan 0.000 0.505 85 S N 1.778 117.594 115.700 0.193 0.000 2.592 85 S HA 0.433 4.904 4.470 0.000 0.000 0.305 85 S C 1.208 175.697 174.600 -0.185 0.000 1.118 85 S CA -0.561 57.593 58.200 -0.077 0.000 1.075 85 S CB 0.124 63.216 63.200 -0.180 0.000 1.107 85 S HN 0.278 nan 8.310 nan 0.000 0.503 86 V N 5.145 124.808 119.914 -0.418 0.000 2.515 86 V HA -0.142 3.978 4.120 0.000 0.000 0.250 86 V C 2.687 178.652 176.094 -0.215 0.000 1.058 86 V CA 2.063 64.090 62.300 -0.455 0.000 1.064 86 V CB -1.135 30.384 31.823 -0.505 0.000 0.675 86 V HN 0.879 nan 8.190 nan 0.000 0.461 87 A N 0.006 122.713 122.820 -0.189 0.000 1.933 87 A HA -0.205 4.115 4.320 0.000 0.000 0.218 87 A C 2.161 179.672 177.584 -0.122 0.000 1.175 87 A CA 2.070 54.025 52.037 -0.136 0.000 0.628 87 A CB -0.516 18.398 19.000 -0.143 0.000 0.814 87 A HN 0.457 nan 8.150 nan 0.000 0.444 88 L N -0.118 121.016 121.223 -0.149 0.000 2.093 88 L HA -0.082 4.258 4.340 0.000 0.000 0.208 88 L C 2.446 179.249 176.870 -0.113 0.000 1.085 88 L CA 2.264 57.021 54.840 -0.139 0.000 0.755 88 L CB -0.597 41.383 42.059 -0.131 0.000 0.904 88 L HN 0.489 nan 8.230 nan 0.000 0.435 89 R N -0.614 119.844 120.500 -0.071 0.000 2.073 89 R HA -0.176 4.164 4.340 0.000 0.000 0.234 89 R C 1.661 177.949 176.300 -0.020 0.000 1.134 89 R CA 1.967 58.053 56.100 -0.022 0.000 0.952 89 R CB -0.341 29.982 30.300 0.038 0.000 0.850 89 R HN 0.379 nan 8.270 nan 0.000 0.433 90 D N 0.164 120.545 120.400 -0.032 0.000 2.224 90 D HA -0.034 4.606 4.640 0.000 0.000 0.205 90 D C 1.630 177.939 176.300 0.015 0.000 0.965 90 D CA 1.131 55.125 54.000 -0.009 0.000 0.852 90 D CB -0.031 40.757 40.800 -0.020 0.000 0.947 90 D HN 0.389 nan 8.370 nan 0.000 0.494 91 A N 0.524 123.352 122.820 0.013 0.000 1.873 91 A HA -0.099 4.221 4.320 0.000 0.000 0.215 91 A C 2.294 179.899 177.584 0.034 0.000 1.186 91 A CA 0.828 52.912 52.037 0.078 0.000 0.616 91 A CB -0.728 18.267 19.000 -0.009 0.000 0.823 91 A HN 0.193 nan 8.150 nan 0.000 0.442 92 L N -0.597 120.597 121.223 -0.047 0.000 2.046 92 L HA -0.163 4.177 4.340 0.000 0.000 0.208 92 L C 2.546 179.428 176.870 0.020 0.000 1.077 92 L CA 1.009 55.811 54.840 -0.063 0.000 0.747 92 L CB -0.495 41.426 42.059 -0.230 0.000 0.896 92 L HN 0.360 nan 8.230 nan 0.000 0.432 93 L N -0.678 120.565 121.223 0.033 0.000 2.093 93 L HA -0.122 4.218 4.340 0.000 0.000 0.208 93 L C 2.653 179.537 176.870 0.023 0.000 1.085 93 L CA 1.287 56.153 54.840 0.042 0.000 0.755 93 L CB -1.097 40.986 42.059 0.041 0.000 0.904 93 L HN 0.330 nan 8.230 nan 0.000 0.435 94 G N -0.030 108.780 108.800 0.016 0.000 2.418 94 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 94 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 94 G C 1.535 176.429 174.900 -0.009 0.000 1.158 94 G CA 1.149 46.246 45.100 -0.005 0.000 0.771 94 G HN 0.357 nan 8.290 nan 0.000 0.545 95 V N -3.181 116.739 119.914 0.011 0.000 3.235 95 V HA 0.226 4.346 4.120 0.000 0.000 0.259 95 V C 1.243 177.343 176.094 0.010 0.000 1.133 95 V CA 1.359 63.665 62.300 0.011 0.000 1.128 95 V CB -0.205 31.640 31.823 0.038 0.000 0.757 95 V HN 0.510 nan 8.190 nan 0.000 0.469 96 Q N -0.544 119.263 119.800 0.013 0.000 2.465 96 Q HA -0.170 4.170 4.340 0.000 0.000 0.248 96 Q C -0.051 175.945 176.000 -0.005 0.000 0.819 96 Q CA 1.053 56.862 55.803 0.009 0.000 1.219 96 Q CB -1.760 26.981 28.738 0.006 0.000 1.472 96 Q HN 0.726 nan 8.270 nan 0.000 0.630 97 I N 2.700 123.263 120.570 -0.012 0.000 2.342 97 I HA 0.270 4.441 4.170 0.000 0.000 0.291 97 I C -1.672 174.372 176.117 -0.121 0.000 1.010 97 I CA -2.188 59.076 61.300 -0.060 0.000 1.308 97 I CB 0.783 38.757 38.000 -0.044 0.000 1.400 97 I HN -0.159 nan 8.210 nan 0.000 0.488 98 P HA 0.117 nan 4.420 nan 0.000 0.269 98 P C -1.033 175.791 177.300 -0.794 0.000 1.215 98 P CA 0.202 63.002 63.100 -0.499 0.000 0.780 98 P CB 0.443 31.776 31.700 -0.611 0.000 0.898 99 F N 0.025 119.600 119.950 -0.624 0.000 2.626 99 F HA 0.729 5.257 4.527 0.000 0.000 0.311 99 F C -1.406 174.366 175.800 -0.046 0.000 1.088 99 F CA -1.533 56.231 58.000 -0.392 0.000 0.949 99 F CB 0.992 39.886 39.000 -0.176 0.000 1.322 99 F HN 0.061 nan 8.300 nan 0.000 0.461 100 I N 1.715 122.437 120.570 0.254 0.000 2.474 100 I HA 0.334 4.504 4.170 0.000 0.000 0.294 100 I C -0.722 175.539 176.117 0.240 0.000 1.005 100 I CA -0.709 60.684 61.300 0.156 0.000 1.113 100 I CB 2.026 40.156 38.000 0.217 0.000 1.289 100 I HN 0.774 nan 8.210 nan 0.000 0.436 101 E N 6.654 126.942 120.200 0.148 0.000 2.197 101 E HA 0.578 4.928 4.350 0.000 0.000 0.281 101 E C -1.375 175.216 176.600 -0.016 0.000 0.995 101 E CA -0.523 55.957 56.400 0.133 0.000 0.808 101 E CB 1.230 31.051 29.700 0.202 0.000 1.093 101 E HN 0.428 nan 8.360 nan 0.000 0.394 102 I N 4.316 124.775 120.570 -0.184 0.000 2.466 102 I HA 0.292 4.462 4.170 0.000 0.000 0.289 102 I C -0.602 175.214 176.117 -0.502 0.000 1.026 102 I CA -0.703 60.419 61.300 -0.298 0.000 1.078 102 I CB 1.630 39.345 38.000 -0.475 0.000 1.249 102 I HN 0.477 nan 8.210 nan 0.000 0.429 103 H N 6.279 125.276 119.070 -0.122 0.000 2.589 103 H HA 0.385 4.941 4.556 0.000 0.000 0.351 103 H C 0.501 175.786 175.328 -0.072 0.000 1.074 103 H CA -0.597 55.407 56.048 -0.073 0.000 1.203 103 H CB 2.818 32.566 29.762 -0.023 0.000 1.558 103 H HN 0.538 nan 8.280 nan 0.000 0.522 104 L N 1.509 122.770 121.223 0.063 0.000 2.056 104 L HA -0.112 4.228 4.340 0.000 0.000 0.207 104 L C 1.333 178.251 176.870 0.079 0.000 1.078 104 L CA 1.112 55.990 54.840 0.063 0.000 0.749 104 L CB -0.112 42.007 42.059 0.099 0.000 0.901 104 L HN 0.456 nan 8.230 nan 0.000 0.433 105 S N -0.799 114.961 115.700 0.099 0.000 2.687 105 S HA 0.185 4.655 4.470 0.000 0.000 0.283 105 S C 0.023 174.657 174.600 0.056 0.000 1.170 105 S CA -0.843 57.405 58.200 0.079 0.000 1.008 105 S CB 1.328 64.579 63.200 0.085 0.000 1.026 105 S HN 0.144 nan 8.310 nan 0.000 0.541 106 N N 1.519 120.238 118.700 0.033 0.000 2.415 106 N HA 0.068 4.808 4.740 0.000 0.000 0.250 106 N C 1.128 176.643 175.510 0.008 0.000 1.127 106 N CA -0.250 52.800 53.050 0.000 0.000 0.945 106 N CB 0.713 39.200 38.487 0.001 0.000 1.196 106 N HN 0.690 nan 8.380 nan 0.000 0.499 107 V N 1.573 121.473 119.914 -0.024 0.000 3.141 107 V HA -0.053 4.067 4.120 0.000 0.000 0.265 107 V C 1.371 177.570 176.094 0.174 0.000 1.126 107 V CA 1.230 63.541 62.300 0.020 0.000 1.141 107 V CB -0.977 30.795 31.823 -0.085 0.000 0.743 107 V HN 0.653 nan 8.190 nan 0.000 0.492 108 H N 0.506 119.538 119.070 -0.063 0.000 2.548 108 H HA 0.398 4.954 4.556 0.000 0.000 0.268 108 H C 2.086 177.363 175.328 -0.084 0.000 0.975 108 H CA 0.537 56.485 56.048 -0.167 0.000 1.195 108 H CB 0.418 30.024 29.762 -0.259 0.000 1.397 108 H HN 0.596 nan 8.280 nan 0.000 0.572 109 A N 0.869 123.743 122.820 0.090 0.000 2.337 109 A HA 0.137 4.457 4.320 0.000 0.000 0.227 109 A C 1.096 178.705 177.584 0.043 0.000 1.259 109 A CA -0.163 51.905 52.037 0.051 0.000 0.870 109 A CB 0.055 19.074 19.000 0.032 0.000 0.927 109 A HN 0.217 nan 8.150 nan 0.000 0.497 110 R N -0.409 120.119 120.500 0.046 0.000 3.287 110 R HA 0.464 4.804 4.340 0.000 0.000 0.221 110 R C -0.699 175.525 176.300 -0.126 0.000 1.684 110 R CA -0.982 55.090 56.100 -0.046 0.000 0.976 110 R CB -0.044 30.201 30.300 -0.092 0.000 2.102 110 R HN 0.180 nan 8.270 nan 0.000 0.541 111 E N 1.732 121.731 120.200 -0.336 0.000 2.415 111 E HA -0.009 4.341 4.350 0.000 0.000 0.262 111 E C -1.893 174.289 176.600 -0.697 0.000 1.038 111 E CA -0.864 55.247 56.400 -0.483 0.000 0.921 111 E CB 0.220 29.474 29.700 -0.745 0.000 0.950 111 E HN 0.236 nan 8.360 nan 0.000 0.438 112 P HA -0.169 nan 4.420 nan 0.000 0.218 112 P C 0.811 177.624 177.300 -0.812 0.000 1.148 112 P CA 0.974 63.499 63.100 -0.958 0.000 0.822 112 P CB -0.032 31.443 31.700 -0.375 0.000 0.784 113 F N -0.190 119.515 119.950 -0.410 0.000 2.333 113 F HA -0.047 4.480 4.527 0.000 0.000 0.300 113 F C 1.617 177.199 175.800 -0.363 0.000 1.083 113 F CA 0.820 58.640 58.000 -0.299 0.000 1.395 113 F CB -1.353 37.523 39.000 -0.207 0.000 1.056 113 F HN -0.225 nan 8.300 nan 0.000 0.529 114 R N -0.080 119.924 120.500 -0.828 0.000 2.323 114 R HA 0.015 4.355 4.340 0.000 0.000 0.198 114 R C 1.309 177.598 176.300 -0.018 0.000 0.988 114 R CA 0.863 56.552 56.100 -0.684 0.000 1.041 114 R CB -0.773 29.170 30.300 -0.595 0.000 0.926 114 R HN 0.590 nan 8.270 nan 0.000 0.476 115 H N -1.399 117.601 119.070 -0.117 0.000 2.529 115 H HA 0.011 4.567 4.556 0.000 0.000 0.277 115 H C 0.648 176.005 175.328 0.049 0.000 0.999 115 H CA -0.107 55.886 56.048 -0.092 0.000 1.256 115 H CB 0.174 29.773 29.762 -0.272 0.000 1.402 115 H HN 0.140 nan 8.280 nan 0.000 0.566 116 H N 1.117 120.265 119.070 0.131 0.000 2.548 116 H HA 0.300 4.856 4.556 0.000 0.000 0.331 116 H C -0.731 174.683 175.328 0.143 0.000 1.093 116 H CA -0.019 56.075 56.048 0.077 0.000 1.367 116 H CB 1.517 31.273 29.762 -0.009 0.000 1.455 116 H HN 0.120 nan 8.280 nan 0.000 0.519 117 S N 3.973 119.238 115.700 -0.725 0.000 2.540 117 S HA 0.242 4.712 4.470 0.000 0.000 0.275 117 S C -0.668 173.584 174.600 -0.580 0.000 1.123 117 S CA -0.626 57.318 58.200 -0.426 0.000 0.907 117 S CB 0.777 63.922 63.200 -0.093 0.000 1.081 117 S HN 0.587 nan 8.310 nan 0.000 0.476 118 Y N 3.259 123.507 120.300 -0.087 0.000 2.466 118 Y HA 0.412 4.962 4.550 -0.000 0.000 0.272 118 Y C 1.253 177.182 175.900 0.048 0.000 1.169 118 Y CA 0.209 58.312 58.100 0.006 0.000 1.285 118 Y CB 0.191 38.702 38.460 0.085 0.000 1.078 118 Y HN 0.527 nan 8.280 nan 0.000 0.523 119 L N -2.738 118.597 121.223 0.188 0.000 2.577 119 L HA 0.045 4.385 4.340 0.000 0.000 0.225 119 L C 2.077 179.107 176.870 0.267 0.000 1.053 119 L CA 0.315 55.315 54.840 0.266 0.000 0.866 119 L CB -0.257 41.959 42.059 0.261 0.000 1.132 119 L HN -0.113 nan 8.230 nan 0.000 0.486 120 S N 1.038 116.825 115.700 0.145 0.000 2.374 120 S HA -0.198 4.272 4.470 0.000 0.000 0.227 120 S C 1.536 176.157 174.600 0.035 0.000 1.037 120 S CA 1.886 60.137 58.200 0.085 0.000 1.024 120 S CB -0.411 62.821 63.200 0.053 0.000 0.861 120 S HN 0.601 nan 8.310 nan 0.000 0.456 121 D N 1.972 122.398 120.400 0.043 0.000 2.310 121 D HA -0.109 4.531 4.640 0.000 0.000 0.212 121 D C 1.572 177.882 176.300 0.018 0.000 0.965 121 D CA 0.753 54.767 54.000 0.024 0.000 0.879 121 D CB -0.415 40.404 40.800 0.031 0.000 0.921 121 D HN 0.671 nan 8.370 nan 0.000 0.510 122 I N -3.278 117.324 120.570 0.053 0.000 4.018 122 I HA 0.445 4.615 4.170 0.000 0.000 0.337 122 I C 0.928 176.934 176.117 -0.185 0.000 1.327 122 I CA -0.713 60.609 61.300 0.037 0.000 1.100 122 I CB 0.308 38.408 38.000 0.168 0.000 1.025 122 I HN -0.097 nan 8.210 nan 0.000 0.396 123 A N 1.210 123.789 122.820 -0.403 0.000 2.351 123 A HA 0.410 4.730 4.320 0.000 0.000 0.257 123 A C 1.351 178.626 177.584 -0.516 0.000 1.087 123 A CA -0.250 51.172 52.037 -1.025 0.000 0.798 123 A CB 0.783 19.351 19.000 -0.720 0.000 1.033 123 A HN 0.097 nan 8.150 nan 0.000 0.488 124 V N 1.568 121.189 119.914 -0.489 0.000 2.295 124 V HA 0.086 4.206 4.120 0.000 0.000 0.246 124 V C 1.486 177.502 176.094 -0.130 0.000 1.049 124 V CA 2.252 64.434 62.300 -0.197 0.000 1.024 124 V CB -1.128 30.668 31.823 -0.045 0.000 0.648 124 V HN 1.210 nan 8.190 nan 0.000 0.447 125 G N -1.987 106.733 108.800 -0.132 0.000 2.645 125 G HA2 0.572 4.532 3.960 0.000 0.000 0.292 125 G HA3 0.572 4.532 3.960 0.000 0.000 0.292 125 G C -2.050 172.815 174.900 -0.060 0.000 1.415 125 G CA -0.262 44.793 45.100 -0.075 0.000 0.785 125 G HN -0.012 nan 8.290 nan 0.000 0.483 126 V N 0.234 120.131 119.914 -0.028 0.000 2.760 126 V HA 0.599 4.719 4.120 0.000 0.000 0.309 126 V C -0.702 175.390 176.094 -0.003 0.000 1.077 126 V CA -0.524 61.776 62.300 -0.001 0.000 0.910 126 V CB 1.785 33.612 31.823 0.007 0.000 1.008 126 V HN 0.657 nan 8.190 nan 0.000 0.424 127 I N 4.457 125.032 120.570 0.009 0.000 2.447 127 I HA 0.662 4.832 4.170 0.000 0.000 0.287 127 I C -0.361 175.766 176.117 0.017 0.000 1.023 127 I CA -0.389 60.917 61.300 0.011 0.000 1.083 127 I CB 1.752 39.771 38.000 0.031 0.000 1.245 127 I HN 0.861 nan 8.210 nan 0.000 0.434 128 C N 2.409 121.715 119.300 0.010 0.000 2.898 128 C HA 0.916 5.376 4.460 0.000 0.000 0.304 128 C C 1.054 176.053 174.990 0.014 0.000 1.237 128 C CA 0.175 59.208 59.018 0.024 0.000 1.529 128 C CB 0.979 28.713 27.740 -0.010 0.000 2.021 128 C HN 1.188 nan 8.230 nan 0.000 0.474 129 G N 1.485 110.305 108.800 0.033 0.000 2.179 129 G HA2 -0.207 3.753 3.960 0.000 0.000 0.260 129 G HA3 -0.207 3.753 3.960 0.000 0.000 0.260 129 G C 0.120 175.049 174.900 0.048 0.000 0.977 129 G CA 0.547 45.667 45.100 0.033 0.000 0.641 129 G HN 1.148 nan 8.290 nan 0.000 0.533 130 L N 0.495 121.755 121.223 0.061 0.000 2.700 130 L HA 0.480 4.820 4.340 0.000 0.000 0.234 130 L C 1.815 178.725 176.870 0.067 0.000 1.156 130 L CA 0.180 55.075 54.840 0.092 0.000 0.946 130 L CB -0.324 41.842 42.059 0.178 0.000 1.216 130 L HN 0.922 nan 8.230 nan 0.000 0.493 131 G N 0.923 109.755 108.800 0.054 0.000 2.601 131 G HA2 -0.370 3.591 3.960 0.000 0.000 0.252 131 G HA3 -0.370 3.591 3.960 0.000 0.000 0.252 131 G C 0.899 175.835 174.900 0.061 0.000 1.294 131 G CA 0.158 45.294 45.100 0.060 0.000 0.912 131 G HN 0.251 nan 8.290 nan 0.000 0.574 132 A N -1.326 121.546 122.820 0.085 0.000 1.986 132 A HA -0.042 4.278 4.320 0.000 0.000 0.220 132 A C 2.027 179.635 177.584 0.040 0.000 1.171 132 A CA 2.619 54.740 52.037 0.141 0.000 0.640 132 A CB -0.584 18.446 19.000 0.051 0.000 0.811 132 A HN 0.734 nan 8.150 nan 0.000 0.451 133 D N -0.256 120.073 120.400 -0.118 0.000 2.228 133 D HA -0.112 4.528 4.640 0.000 0.000 0.203 133 D C 2.012 177.923 176.300 -0.649 0.000 0.988 133 D CA 1.316 55.042 54.000 -0.455 0.000 0.864 133 D CB -0.644 39.892 40.800 -0.440 0.000 0.928 133 D HN 0.471 nan 8.370 nan 0.000 0.469 134 G N -0.462 108.202 108.800 -0.228 0.000 2.450 134 G HA2 -0.291 3.669 3.960 0.000 0.000 0.220 134 G HA3 -0.291 3.669 3.960 0.000 0.000 0.220 134 G C 1.356 176.159 174.900 -0.161 0.000 1.130 134 G CA 0.574 45.604 45.100 -0.118 0.000 0.760 134 G HN 0.307 nan 8.290 nan 0.000 0.557 135 Y N 0.744 120.964 120.300 -0.133 0.000 2.163 135 Y HA -0.119 4.431 4.550 0.000 0.000 0.288 135 Y C 2.827 178.649 175.900 -0.130 0.000 1.136 135 Y CA 1.258 59.299 58.100 -0.098 0.000 1.147 135 Y CB -0.394 38.010 38.460 -0.094 0.000 0.987 135 Y HN 0.198 nan 8.280 nan 0.000 0.509 136 N N 0.528 119.176 118.700 -0.086 0.000 2.036 136 N HA -0.216 4.524 4.740 0.000 0.000 0.195 136 N C 1.540 177.005 175.510 -0.074 0.000 1.037 136 N CA 1.908 54.858 53.050 -0.167 0.000 0.855 136 N CB -0.535 37.747 38.487 -0.342 0.000 1.033 136 N HN 0.204 nan 8.380 nan 0.000 0.423 137 F N 1.076 121.032 119.950 0.011 0.000 2.186 137 F HA 0.138 4.665 4.527 0.000 0.000 0.299 137 F C 2.580 178.356 175.800 -0.039 0.000 1.090 137 F CA 0.682 58.671 58.000 -0.018 0.000 1.307 137 F CB -1.317 37.669 39.000 -0.024 0.000 1.019 137 F HN 0.105 nan 8.300 nan 0.000 0.489 138 A N 0.086 122.981 122.820 0.125 0.000 1.933 138 A HA -0.131 4.189 4.320 0.000 0.000 0.218 138 A C 2.173 179.745 177.584 -0.020 0.000 1.175 138 A CA 1.447 53.512 52.037 0.045 0.000 0.628 138 A CB -1.050 17.971 19.000 0.035 0.000 0.814 138 A HN 0.332 nan 8.150 nan 0.000 0.444 139 L N -0.066 121.161 121.223 0.006 0.000 2.056 139 L HA -0.176 4.164 4.340 0.000 0.000 0.207 139 L C 2.437 179.267 176.870 -0.066 0.000 1.078 139 L CA 2.242 57.063 54.840 -0.032 0.000 0.749 139 L CB -0.844 41.221 42.059 0.010 0.000 0.901 139 L HN 0.509 nan 8.230 nan 0.000 0.433 140 Q N -0.543 119.252 119.800 -0.008 0.000 2.061 140 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 140 Q C 2.266 178.222 176.000 -0.073 0.000 0.984 140 Q CA 1.771 57.570 55.803 -0.007 0.000 0.846 140 Q CB -0.448 28.331 28.738 0.068 0.000 0.902 140 Q HN 0.688 nan 8.270 nan 0.000 0.421 141 A N 1.276 124.046 122.820 -0.084 0.000 1.908 141 A HA -0.181 4.139 4.320 0.000 0.000 0.218 141 A C 2.333 179.727 177.584 -0.317 0.000 1.181 141 A CA 1.758 53.707 52.037 -0.147 0.000 0.627 141 A CB -0.900 18.039 19.000 -0.102 0.000 0.818 141 A HN 0.417 nan 8.150 nan 0.000 0.445 142 A N -0.612 121.902 122.820 -0.510 0.000 1.865 142 A HA -0.043 4.277 4.320 0.000 0.000 0.217 142 A C 2.246 179.466 177.584 -0.607 0.000 1.191 142 A CA 1.972 53.408 52.037 -1.002 0.000 0.623 142 A CB -1.043 17.302 19.000 -1.092 0.000 0.826 142 A HN 0.450 nan 8.150 nan 0.000 0.444 143 V N 0.917 120.618 119.914 -0.355 0.000 2.427 143 V HA -0.241 3.879 4.120 0.000 0.000 0.248 143 V C 2.270 178.253 176.094 -0.185 0.000 1.051 143 V CA 2.072 64.232 62.300 -0.233 0.000 1.048 143 V CB -1.075 30.712 31.823 -0.061 0.000 0.666 143 V HN 0.539 nan 8.190 nan 0.000 0.456 144 N N 0.386 118.997 118.700 -0.149 0.000 2.104 144 N HA -0.188 4.552 4.740 0.000 0.000 0.190 144 N C 1.947 177.388 175.510 -0.115 0.000 1.024 144 N CA 1.651 54.643 53.050 -0.097 0.000 0.853 144 N CB -0.479 37.962 38.487 -0.077 0.000 1.008 144 N HN 0.491 nan 8.380 nan 0.000 0.424 145 R N 0.900 121.297 120.500 -0.172 0.000 2.073 145 R HA 0.008 4.348 4.340 0.000 0.000 0.234 145 R C 2.090 178.303 176.300 -0.145 0.000 1.134 145 R CA 0.949 56.971 56.100 -0.131 0.000 0.952 145 R CB -0.347 29.880 30.300 -0.122 0.000 0.850 145 R HN 0.165 nan 8.270 nan 0.000 0.433 146 L N 0.464 121.512 121.223 -0.292 0.000 2.131 146 L HA -0.106 4.234 4.340 0.000 0.000 0.210 146 L C 2.309 179.031 176.870 -0.246 0.000 1.092 146 L CA 1.147 55.716 54.840 -0.451 0.000 0.759 146 L CB -0.183 41.186 42.059 -1.151 0.000 0.903 146 L HN 0.213 nan 8.230 nan 0.000 0.435 147 S N -0.939 114.696 115.700 -0.109 0.000 2.481 147 S HA -0.026 4.444 4.470 0.000 0.000 0.231 147 S C 0.931 175.575 174.600 0.072 0.000 0.996 147 S CA 0.514 58.781 58.200 0.111 0.000 0.942 147 S CB -0.073 63.196 63.200 0.114 0.000 0.768 147 S HN 0.328 nan 8.310 nan 0.000 0.520 148 K N 0.000 120.411 120.400 0.019 0.000 2.780 148 K HA 0.000 4.320 4.320 0.000 0.000 0.191 148 K CA 0.000 56.300 56.287 0.022 0.000 0.838 148 K CB 0.000 32.502 32.500 0.003 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543