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 3lv8_1_A DATA FIRST_RESID 2 DATA SEQUENCE NAKFIVIEGL EGAGKSTAIQ VVVETLQQNG IDHITRTREP GGTLLAEKLR DATA SEQUENCE ALVKEEHPGE ELQDITELLL VYAARVQLVE NVIKPALARG EWVVGDRHDM DATA SEQUENCE SSQAYQGGGR QIAPSTMQSL KQTALGDFKP DLTLYLDIDP KLGLERXXXX DATA SEQUENCE XELDRIEKMD ISFFERARER YLELANSDDS VVMIDAAQSI EQVTADIRRA DATA SEQUENCE LQDWLSQVN 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.495 175.510 -0.025 0.000 1.280 2 N CA 0.000 53.112 53.050 0.104 0.000 0.885 2 N CB 0.000 38.497 38.487 0.017 0.000 1.341 3 A N 1.837 124.592 122.820 -0.108 0.000 2.546 3 A HA 0.408 4.728 4.320 0.000 0.000 0.243 3 A C -0.058 177.095 177.584 -0.718 0.000 1.063 3 A CA 0.544 52.295 52.037 -0.476 0.000 0.757 3 A CB 0.061 18.984 19.000 -0.128 0.000 0.991 3 A HN 0.340 nan 8.150 nan 0.000 0.503 4 K N 1.024 120.636 120.400 -1.313 0.000 2.443 4 K HA 0.502 4.822 4.320 0.000 0.000 0.251 4 K C -1.532 174.909 176.600 -0.265 0.000 0.972 4 K CA -0.564 55.273 56.287 -0.750 0.000 0.833 4 K CB 1.903 33.827 32.500 -0.960 0.000 1.317 4 K HN 0.554 nan 8.250 nan 0.000 0.441 5 F N 2.932 122.732 119.950 -0.249 0.000 2.402 5 F HA 0.492 5.019 4.527 0.000 0.000 0.355 5 F C -0.664 175.049 175.800 -0.146 0.000 1.123 5 F CA -1.502 56.413 58.000 -0.142 0.000 1.021 5 F CB 0.319 39.225 39.000 -0.156 0.000 1.160 5 F HN 0.321 nan 8.300 nan 0.000 0.451 6 I N 6.927 127.465 120.570 -0.053 0.000 2.378 6 I HA 0.428 4.598 4.170 0.000 0.000 0.291 6 I C -0.852 175.071 176.117 -0.322 0.000 0.992 6 I CA -1.020 60.133 61.300 -0.246 0.000 1.154 6 I CB 1.805 39.764 38.000 -0.069 0.000 1.315 6 I HN 0.202 nan 8.210 nan 0.000 0.448 7 V N 6.646 126.306 119.914 -0.423 0.000 2.581 7 V HA 0.466 4.586 4.120 0.000 0.000 0.303 7 V C -0.121 175.888 176.094 -0.141 0.000 1.041 7 V CA -0.706 61.413 62.300 -0.301 0.000 0.907 7 V CB 2.394 33.986 31.823 -0.386 0.000 0.994 7 V HN 0.385 nan 8.190 nan 0.000 0.442 8 I N 3.778 124.315 120.570 -0.055 0.000 2.354 8 I HA 0.593 4.763 4.170 0.000 0.000 0.292 8 I C 0.096 176.224 176.117 0.018 0.000 0.989 8 I CA -0.459 60.823 61.300 -0.029 0.000 1.188 8 I CB 1.413 39.402 38.000 -0.019 0.000 1.342 8 I HN 0.600 nan 8.210 nan 0.000 0.457 9 E N 3.141 123.359 120.200 0.030 0.000 2.359 9 E HA 0.864 5.214 4.350 0.000 0.000 0.266 9 E C -0.315 176.282 176.600 -0.004 0.000 0.920 9 E CA -0.662 55.798 56.400 0.099 0.000 0.788 9 E CB 3.101 32.931 29.700 0.218 0.000 1.279 9 E HN 0.820 nan 8.360 nan 0.000 0.438 10 G N 0.349 109.127 108.800 -0.037 0.000 2.337 10 G HA2 0.127 4.087 3.960 0.000 0.000 0.310 10 G HA3 0.127 4.087 3.960 0.000 0.000 0.310 10 G C -1.015 173.918 174.900 0.055 0.000 1.534 10 G CA -0.969 44.013 45.100 -0.195 0.000 0.982 10 G HN 0.297 nan 8.290 nan 0.000 0.672 11 L N 0.681 121.952 121.223 0.080 0.000 2.468 11 L HA 0.269 4.609 4.340 0.000 0.000 0.253 11 L C 0.912 177.871 176.870 0.150 0.000 1.237 11 L CA -0.712 54.287 54.840 0.266 0.000 0.823 11 L CB 0.198 42.368 42.059 0.185 0.000 1.124 11 L HN 0.495 nan 8.230 nan 0.000 0.504 12 E N 1.449 121.731 120.200 0.137 0.000 2.558 12 E HA -0.004 4.346 4.350 0.000 0.000 0.255 12 E C 0.961 177.546 176.600 -0.025 0.000 0.968 12 E CA 0.933 57.353 56.400 0.033 0.000 0.939 12 E CB -0.037 29.622 29.700 -0.068 0.000 0.921 12 E HN 0.813 nan 8.360 nan 0.000 0.477 13 G N 2.585 111.375 108.800 -0.017 0.000 2.155 13 G HA2 -0.377 3.583 3.960 0.000 0.000 0.257 13 G HA3 -0.377 3.583 3.960 0.000 0.000 0.257 13 G C 1.036 175.908 174.900 -0.046 0.000 0.983 13 G CA 0.756 45.835 45.100 -0.034 0.000 0.676 13 G HN 0.672 nan 8.290 nan 0.000 0.528 14 A N -0.429 122.360 122.820 -0.053 0.000 1.969 14 A HA 0.478 4.798 4.320 0.000 0.000 0.218 14 A C 2.511 180.043 177.584 -0.086 0.000 1.169 14 A CA 2.309 54.291 52.037 -0.093 0.000 0.635 14 A CB -0.318 18.596 19.000 -0.144 0.000 0.810 14 A HN 2.512 nan 8.150 nan 0.000 0.445 15 G N -1.252 107.511 108.800 -0.061 0.000 2.189 15 G HA2 -0.130 3.830 3.960 0.000 0.000 0.113 15 G HA3 -0.130 3.830 3.960 0.000 0.000 0.113 15 G C 0.524 175.396 174.900 -0.046 0.000 1.038 15 G CA 0.381 45.450 45.100 -0.051 0.000 0.704 15 G HN 0.404 nan 8.290 nan 0.000 0.490 16 K N 0.687 121.066 120.400 -0.036 0.000 2.148 16 K HA -0.062 4.258 4.320 0.000 0.000 0.204 16 K C 2.852 179.445 176.600 -0.012 0.000 1.050 16 K CA 1.688 57.960 56.287 -0.025 0.000 0.942 16 K CB -0.116 32.381 32.500 -0.006 0.000 0.724 16 K HN 0.579 nan 8.250 nan 0.000 0.446 17 S N 0.900 116.595 115.700 -0.008 0.000 2.356 17 S HA -0.161 4.309 4.470 0.000 0.000 0.223 17 S C 2.222 176.818 174.600 -0.006 0.000 1.032 17 S CA 1.808 60.007 58.200 -0.002 0.000 1.005 17 S CB -0.921 62.279 63.200 -0.001 0.000 0.867 17 S HN 0.377 nan 8.310 nan 0.000 0.449 18 T N 0.172 114.718 114.554 -0.013 0.000 2.951 18 T HA 0.302 4.652 4.350 0.000 0.000 0.268 18 T C 2.008 176.698 174.700 -0.017 0.000 1.073 18 T CA 0.902 62.993 62.100 -0.015 0.000 1.134 18 T CB -0.747 68.109 68.868 -0.019 0.000 0.884 18 T HN 0.582 nan 8.240 nan 0.000 0.479 19 A N 1.680 124.486 122.820 -0.023 0.000 1.898 19 A HA 0.128 4.448 4.320 0.000 0.000 0.216 19 A C 2.322 179.896 177.584 -0.016 0.000 1.181 19 A CA 1.097 53.118 52.037 -0.027 0.000 0.620 19 A CB -0.831 18.144 19.000 -0.042 0.000 0.819 19 A HN 0.548 nan 8.150 nan 0.000 0.442 20 I N -0.361 120.206 120.570 -0.006 0.000 2.208 20 I HA -0.288 3.882 4.170 0.000 0.000 0.245 20 I C 2.644 178.766 176.117 0.008 0.000 1.097 20 I CA 1.178 62.483 61.300 0.007 0.000 1.363 20 I CB -0.262 37.749 38.000 0.018 0.000 1.051 20 I HN 0.322 nan 8.210 nan 0.000 0.413 21 Q N 0.163 119.964 119.800 0.002 0.000 2.119 21 Q HA -0.114 4.226 4.340 0.000 0.000 0.201 21 Q C 2.491 178.489 176.000 -0.004 0.000 0.972 21 Q CA 1.345 57.148 55.803 0.000 0.000 0.847 21 Q CB -0.596 28.140 28.738 -0.002 0.000 0.903 21 Q HN 0.418 nan 8.270 nan 0.000 0.433 22 V N 0.251 120.161 119.914 -0.007 0.000 2.427 22 V HA -0.166 3.954 4.120 0.000 0.000 0.248 22 V C 2.465 178.555 176.094 -0.006 0.000 1.051 22 V CA 1.110 63.404 62.300 -0.009 0.000 1.048 22 V CB -0.623 31.192 31.823 -0.013 0.000 0.666 22 V HN 0.068 nan 8.190 nan 0.000 0.456 23 V N -0.204 119.709 119.914 -0.002 0.000 2.307 23 V HA -0.201 3.919 4.120 0.000 0.000 0.245 23 V C 2.449 178.548 176.094 0.009 0.000 1.045 23 V CA 1.876 64.180 62.300 0.006 0.000 1.024 23 V CB -0.321 31.508 31.823 0.009 0.000 0.651 23 V HN 0.404 nan 8.190 nan 0.000 0.449 24 V N -0.073 119.847 119.914 0.010 0.000 2.343 24 V HA -0.292 3.828 4.120 0.000 0.000 0.247 24 V C 2.447 178.528 176.094 -0.021 0.000 1.051 24 V CA 2.351 64.654 62.300 0.004 0.000 1.036 24 V CB -0.582 31.249 31.823 0.014 0.000 0.654 24 V HN 0.669 nan 8.190 nan 0.000 0.451 25 E N -0.061 120.128 120.200 -0.018 0.000 2.077 25 E HA -0.222 4.128 4.350 0.000 0.000 0.193 25 E C 2.208 178.787 176.600 -0.036 0.000 0.989 25 E CA 1.841 58.225 56.400 -0.027 0.000 0.800 25 E CB -0.092 29.596 29.700 -0.019 0.000 0.746 25 E HN 0.625 nan 8.360 nan 0.000 0.452 26 T N 1.408 115.945 114.554 -0.028 0.000 2.777 26 T HA -0.106 4.244 4.350 0.000 0.000 0.266 26 T C 1.890 176.553 174.700 -0.061 0.000 1.040 26 T CA 0.991 63.074 62.100 -0.029 0.000 1.141 26 T CB -0.141 68.724 68.868 -0.004 0.000 0.868 26 T HN 0.153 nan 8.240 nan 0.000 0.444 27 L N 0.686 121.859 121.223 -0.085 0.000 2.046 27 L HA -0.166 4.175 4.340 0.000 0.000 0.208 27 L C 2.891 179.643 176.870 -0.198 0.000 1.077 27 L CA 1.466 56.192 54.840 -0.190 0.000 0.747 27 L CB -0.624 41.303 42.059 -0.220 0.000 0.896 27 L HN 0.309 nan 8.230 nan 0.000 0.432 28 Q N -0.343 119.377 119.800 -0.133 0.000 2.084 28 Q HA -0.264 4.076 4.340 0.000 0.000 0.202 28 Q C 2.232 178.171 176.000 -0.102 0.000 0.978 28 Q CA 1.519 57.250 55.803 -0.119 0.000 0.844 28 Q CB -0.137 28.551 28.738 -0.083 0.000 0.898 28 Q HN 0.544 nan 8.270 nan 0.000 0.426 29 Q N 0.150 119.901 119.800 -0.081 0.000 2.291 29 Q HA -0.068 4.272 4.340 0.000 0.000 0.206 29 Q C 0.851 176.808 176.000 -0.071 0.000 0.976 29 Q CA 0.648 56.413 55.803 -0.063 0.000 0.875 29 Q CB 0.115 28.826 28.738 -0.044 0.000 0.927 29 Q HN 0.363 nan 8.270 nan 0.000 0.450 30 N N -0.602 118.038 118.700 -0.099 0.000 2.295 30 N HA 0.061 4.801 4.740 0.000 0.000 0.221 30 N C 0.333 175.766 175.510 -0.128 0.000 1.129 30 N CA 0.690 53.677 53.050 -0.105 0.000 0.836 30 N CB 1.210 39.629 38.487 -0.114 0.000 1.040 30 N HN 0.337 nan 8.380 nan 0.000 0.494 31 G N 1.291 110.017 108.800 -0.123 0.000 2.148 31 G HA2 -0.273 3.687 3.960 0.000 0.000 0.254 31 G HA3 -0.273 3.687 3.960 0.000 0.000 0.254 31 G C 0.071 174.878 174.900 -0.155 0.000 0.981 31 G CA -0.258 44.774 45.100 -0.114 0.000 0.670 31 G HN 0.353 nan 8.290 nan 0.000 0.528 32 I N 0.830 121.256 120.570 -0.241 0.000 2.301 32 I HA 0.310 4.480 4.170 0.000 0.000 0.292 32 I C 0.342 176.324 176.117 -0.225 0.000 1.046 32 I CA -0.186 60.925 61.300 -0.314 0.000 1.282 32 I CB 1.128 38.726 38.000 -0.670 0.000 1.409 32 I HN -0.002 nan 8.210 nan 0.000 0.484 33 D N 3.564 123.841 120.400 -0.204 0.000 2.462 33 D HA 0.143 4.783 4.640 0.000 0.000 0.221 33 D C -0.479 175.519 176.300 -0.504 0.000 1.173 33 D CA 0.195 54.010 54.000 -0.308 0.000 0.831 33 D CB 0.257 40.850 40.800 -0.345 0.000 1.001 33 D HN 0.366 nan 8.370 nan 0.000 0.499 34 H N 0.550 119.627 119.070 0.012 0.000 3.078 34 H HA 0.432 4.988 4.556 0.000 0.000 0.319 34 H C -0.669 174.716 175.328 0.097 0.000 0.995 34 H CA -0.379 55.703 56.048 0.056 0.000 1.417 34 H CB 0.835 30.643 29.762 0.076 0.000 1.598 34 H HN -0.015 nan 8.280 nan 0.000 0.515 35 I N 2.069 122.744 120.570 0.174 0.000 2.619 35 I HA 0.211 4.382 4.170 0.000 0.000 0.292 35 I C -0.219 175.981 176.117 0.139 0.000 1.100 35 I CA -0.458 60.944 61.300 0.170 0.000 1.043 35 I CB 2.655 40.717 38.000 0.103 0.000 1.239 35 I HN 0.302 nan 8.210 nan 0.000 0.420 36 T N 5.211 119.852 114.554 0.145 0.000 2.815 36 T HA 0.448 4.798 4.350 0.000 0.000 0.289 36 T C -0.163 174.600 174.700 0.106 0.000 1.000 36 T CA -0.652 61.509 62.100 0.103 0.000 0.958 36 T CB 0.891 69.804 68.868 0.076 0.000 0.944 36 T HN 0.416 nan 8.240 nan 0.000 0.442 37 R N 1.874 122.427 120.500 0.088 0.000 2.490 37 R HA 0.652 4.992 4.340 0.000 0.000 0.278 37 R C 0.629 176.976 176.300 0.078 0.000 1.069 37 R CA -0.529 55.625 56.100 0.091 0.000 1.080 37 R CB 0.764 31.106 30.300 0.071 0.000 1.030 37 R HN 0.726 nan 8.270 nan 0.000 0.491 38 T N -0.677 113.934 114.554 0.096 0.000 2.865 38 T HA 0.682 5.032 4.350 0.000 0.000 0.294 38 T C -0.811 173.946 174.700 0.094 0.000 1.119 38 T CA -1.264 60.886 62.100 0.083 0.000 1.007 38 T CB 1.919 70.838 68.868 0.084 0.000 1.225 38 T HN 0.768 nan 8.240 nan 0.000 0.515 39 R N -0.010 120.538 120.500 0.080 0.000 2.698 39 R HA 0.771 5.111 4.340 0.000 0.000 0.275 39 R C -1.496 174.847 176.300 0.072 0.000 1.001 39 R CA -0.916 55.229 56.100 0.076 0.000 0.896 39 R CB 1.929 32.260 30.300 0.051 0.000 1.218 39 R HN 0.716 nan 8.270 nan 0.000 0.462 40 E N 2.167 122.410 120.200 0.072 0.000 2.266 40 E HA 0.407 4.757 4.350 0.000 0.000 0.268 40 E C -2.490 174.115 176.600 0.008 0.000 0.879 40 E CA -2.386 54.045 56.400 0.051 0.000 0.762 40 E CB 2.699 32.448 29.700 0.081 0.000 1.199 40 E HN 0.484 nan 8.360 nan 0.000 0.422 41 P HA 0.362 nan 4.420 nan 0.000 0.275 41 P C -0.096 177.211 177.300 0.011 0.000 1.228 41 P CA 0.006 63.103 63.100 -0.005 0.000 0.786 41 P CB 1.115 32.803 31.700 -0.020 0.000 0.927 42 G N -0.266 108.545 108.800 0.018 0.000 2.320 42 G HA2 0.408 4.368 3.960 0.000 0.000 0.274 42 G HA3 0.408 4.368 3.960 0.000 0.000 0.274 42 G C 0.099 175.013 174.900 0.023 0.000 1.324 42 G CA 0.533 45.644 45.100 0.019 0.000 0.957 42 G HN 0.944 nan 8.290 nan 0.000 0.481 43 G N -2.224 106.588 108.800 0.020 0.000 2.194 43 G HA2 0.327 4.287 3.960 0.000 0.000 0.236 43 G HA3 0.327 4.287 3.960 0.000 0.000 0.236 43 G C 0.872 175.778 174.900 0.009 0.000 0.987 43 G CA 1.703 46.814 45.100 0.018 0.000 0.635 43 G HN 2.843 nan 8.290 nan 0.000 0.520 44 T N -2.612 111.947 114.554 0.007 0.000 2.841 44 T HA 0.700 5.050 4.350 0.000 0.000 0.296 44 T C 1.356 176.059 174.700 0.004 0.000 1.166 44 T CA -0.111 61.991 62.100 0.002 0.000 1.007 44 T CB 1.599 70.466 68.868 -0.003 0.000 1.253 44 T HN 0.275 nan 8.240 nan 0.000 0.511 45 L N 0.513 121.738 121.223 0.003 0.000 2.012 45 L HA -0.027 4.313 4.340 0.000 0.000 0.210 45 L C 2.528 179.401 176.870 0.006 0.000 1.073 45 L CA 1.280 56.122 54.840 0.004 0.000 0.748 45 L CB -0.608 41.453 42.059 0.003 0.000 0.891 45 L HN 0.611 nan 8.230 nan 0.000 0.431 46 L N -0.020 121.206 121.223 0.005 0.000 2.056 46 L HA -0.092 4.248 4.340 0.000 0.000 0.207 46 L C 2.574 179.450 176.870 0.010 0.000 1.078 46 L CA 1.974 56.819 54.840 0.007 0.000 0.749 46 L CB -0.781 41.282 42.059 0.006 0.000 0.901 46 L HN 0.139 nan 8.230 nan 0.000 0.433 47 A N -0.939 121.887 122.820 0.009 0.000 1.933 47 A HA -0.147 4.173 4.320 0.000 0.000 0.218 47 A C 2.126 179.717 177.584 0.012 0.000 1.175 47 A CA 1.512 53.555 52.037 0.011 0.000 0.628 47 A CB -0.489 18.517 19.000 0.010 0.000 0.814 47 A HN 0.524 nan 8.150 nan 0.000 0.444 48 E N 0.300 120.506 120.200 0.011 0.000 2.106 48 E HA -0.142 4.208 4.350 0.000 0.000 0.192 48 E C 1.899 178.506 176.600 0.012 0.000 0.984 48 E CA 1.103 57.510 56.400 0.011 0.000 0.806 48 E CB -0.273 29.433 29.700 0.010 0.000 0.750 48 E HN 0.660 nan 8.360 nan 0.000 0.458 49 K N 0.503 120.911 120.400 0.012 0.000 2.097 49 K HA -0.067 4.253 4.320 0.000 0.000 0.206 49 K C 2.337 178.950 176.600 0.021 0.000 1.049 49 K CA 0.837 57.133 56.287 0.015 0.000 0.933 49 K CB -0.134 32.374 32.500 0.014 0.000 0.717 49 K HN 0.080 nan 8.250 nan 0.000 0.442 50 L N 0.419 121.655 121.223 0.021 0.000 2.109 50 L HA -0.110 4.230 4.340 0.000 0.000 0.207 50 L C 2.690 179.576 176.870 0.027 0.000 1.086 50 L CA 0.919 55.775 54.840 0.027 0.000 0.760 50 L CB -0.402 41.670 42.059 0.022 0.000 0.910 50 L HN 0.174 nan 8.230 nan 0.000 0.437 51 R N 0.731 121.242 120.500 0.019 0.000 2.096 51 R HA -0.228 4.112 4.340 0.000 0.000 0.240 51 R C 2.319 178.633 176.300 0.024 0.000 1.139 51 R CA 1.731 57.841 56.100 0.016 0.000 0.952 51 R CB -0.287 30.020 30.300 0.011 0.000 0.854 51 R HN 0.343 nan 8.270 nan 0.000 0.436 52 A N 1.121 123.954 122.820 0.022 0.000 1.902 52 A HA -0.128 4.192 4.320 0.000 0.000 0.217 52 A C 2.250 179.854 177.584 0.034 0.000 1.181 52 A CA 1.318 53.365 52.037 0.018 0.000 0.623 52 A CB -0.529 18.476 19.000 0.007 0.000 0.818 52 A HN 0.370 nan 8.150 nan 0.000 0.443 53 L N -0.606 120.652 121.223 0.058 0.000 2.083 53 L HA -0.153 4.187 4.340 0.000 0.000 0.209 53 L C 2.453 179.449 176.870 0.209 0.000 1.083 53 L CA 1.011 55.928 54.840 0.128 0.000 0.752 53 L CB -0.547 41.584 42.059 0.121 0.000 0.899 53 L HN 0.251 nan 8.230 nan 0.000 0.433 54 V N -0.246 119.736 119.914 0.114 0.000 2.453 54 V HA -0.213 3.907 4.120 0.000 0.000 0.247 54 V C 2.335 178.488 176.094 0.097 0.000 1.048 54 V CA 1.606 63.964 62.300 0.097 0.000 1.049 54 V CB -0.373 31.475 31.823 0.041 0.000 0.672 54 V HN 0.410 nan 8.190 nan 0.000 0.457 55 K N -0.517 119.924 120.400 0.067 0.000 2.186 55 K HA 0.036 4.356 4.320 0.000 0.000 0.202 55 K C 0.784 177.406 176.600 0.037 0.000 1.052 55 K CA 0.301 56.617 56.287 0.048 0.000 0.965 55 K CB 0.108 32.625 32.500 0.028 0.000 0.746 55 K HN 0.407 nan 8.250 nan 0.000 0.457 56 E N 1.700 121.906 120.200 0.010 0.000 2.371 56 E HA 0.054 4.404 4.350 0.000 0.000 0.257 56 E C 0.012 176.551 176.600 -0.102 0.000 1.134 56 E CA 0.058 56.421 56.400 -0.061 0.000 0.919 56 E CB 0.627 30.259 29.700 -0.114 0.000 1.025 56 E HN 0.073 nan 8.360 nan 0.000 0.438 57 E N 1.104 121.234 120.200 -0.117 0.000 2.392 57 E HA 0.093 4.443 4.350 0.000 0.000 0.259 57 E C 0.004 176.441 176.600 -0.272 0.000 1.108 57 E CA 0.156 56.509 56.400 -0.078 0.000 0.916 57 E CB 0.476 30.150 29.700 -0.043 0.000 0.989 57 E HN 0.357 nan 8.360 nan 0.000 0.432 58 H N 1.676 120.743 119.070 -0.004 0.000 2.340 58 H HA 0.215 4.771 4.556 0.000 0.000 0.233 58 H C -2.016 173.310 175.328 -0.003 0.000 1.435 58 H CA -1.598 54.448 56.048 -0.003 0.000 1.389 58 H CB 0.556 30.316 29.762 -0.003 0.000 1.491 58 H HN 0.169 nan 8.280 nan 0.000 0.518 59 P HA 0.033 nan 4.420 nan 0.000 0.267 59 P C 1.144 178.467 177.300 0.039 0.000 1.205 59 P CA 0.811 63.928 63.100 0.030 0.000 0.765 59 P CB 0.988 32.690 31.700 0.003 0.000 0.828 60 G N 1.768 110.589 108.800 0.035 0.000 2.184 60 G HA2 -0.263 3.697 3.960 0.000 0.000 0.264 60 G HA3 -0.263 3.697 3.960 0.000 0.000 0.264 60 G C -0.038 174.884 174.900 0.036 0.000 0.975 60 G CA 0.436 45.553 45.100 0.029 0.000 0.642 60 G HN 0.748 nan 8.290 nan 0.000 0.536 61 E N 0.154 120.387 120.200 0.055 0.000 2.274 61 E HA 0.447 4.797 4.350 0.000 0.000 0.269 61 E C -0.402 176.216 176.600 0.030 0.000 0.891 61 E CA -0.718 55.710 56.400 0.047 0.000 0.784 61 E CB 0.909 30.652 29.700 0.072 0.000 1.225 61 E HN 0.297 nan 8.360 nan 0.000 0.412 62 E N 5.058 125.258 120.200 0.000 0.000 2.299 62 E HA 0.087 4.437 4.350 0.000 0.000 0.272 62 E C -0.864 175.698 176.600 -0.065 0.000 1.043 62 E CA -0.315 56.072 56.400 -0.021 0.000 0.895 62 E CB 0.706 30.396 29.700 -0.017 0.000 1.011 62 E HN 0.525 nan 8.360 nan 0.000 0.432 63 L N 5.731 126.890 121.223 -0.107 0.000 2.295 63 L HA 0.109 4.449 4.340 0.000 0.000 0.288 63 L C -0.078 176.733 176.870 -0.098 0.000 1.079 63 L CA -0.628 54.102 54.840 -0.183 0.000 0.830 63 L CB 0.560 42.426 42.059 -0.322 0.000 1.200 63 L HN 0.584 nan 8.230 nan 0.000 0.438 64 Q N 2.784 122.540 119.800 -0.074 0.000 2.392 64 Q HA -0.026 4.314 4.340 0.000 0.000 0.262 64 Q C 0.526 176.511 176.000 -0.026 0.000 1.003 64 Q CA -0.110 55.670 55.803 -0.039 0.000 0.888 64 Q CB 0.857 29.578 28.738 -0.029 0.000 1.260 64 Q HN 0.618 nan 8.270 nan 0.000 0.435 65 D N 1.393 121.788 120.400 -0.008 0.000 2.116 65 D HA -0.171 4.469 4.640 0.000 0.000 0.193 65 D C 1.703 178.014 176.300 0.017 0.000 0.998 65 D CA 1.153 55.160 54.000 0.013 0.000 0.836 65 D CB 0.177 40.990 40.800 0.022 0.000 0.951 65 D HN 0.423 nan 8.370 nan 0.000 0.449 66 I N 1.149 121.724 120.570 0.009 0.000 2.286 66 I HA -0.183 3.987 4.170 0.000 0.000 0.248 66 I C 2.205 178.331 176.117 0.014 0.000 1.115 66 I CA 1.081 62.389 61.300 0.013 0.000 1.392 66 I CB -1.310 36.691 38.000 0.003 0.000 1.065 66 I HN 0.009 nan 8.210 nan 0.000 0.418 67 T N 0.215 114.768 114.554 -0.003 0.000 2.708 67 T HA -0.221 4.129 4.350 0.000 0.000 0.266 67 T C 1.840 176.540 174.700 -0.000 0.000 1.037 67 T CA 1.538 63.632 62.100 -0.010 0.000 1.146 67 T CB -0.199 68.644 68.868 -0.041 0.000 0.865 67 T HN 0.402 nan 8.240 nan 0.000 0.435 68 E N 0.450 120.648 120.200 -0.003 0.000 2.058 68 E HA -0.170 4.180 4.350 0.000 0.000 0.194 68 E C 2.180 178.805 176.600 0.042 0.000 0.997 68 E CA 1.012 57.418 56.400 0.011 0.000 0.801 68 E CB -0.207 29.504 29.700 0.019 0.000 0.746 68 E HN 0.291 nan 8.360 nan 0.000 0.450 69 L N 0.847 122.109 121.223 0.066 0.000 2.012 69 L HA -0.180 4.160 4.340 0.000 0.000 0.210 69 L C 2.185 179.163 176.870 0.179 0.000 1.073 69 L CA 1.583 56.500 54.840 0.127 0.000 0.748 69 L CB -0.361 41.776 42.059 0.129 0.000 0.891 69 L HN 0.224 nan 8.230 nan 0.000 0.431 70 L N -1.349 119.942 121.223 0.113 0.000 2.083 70 L HA -0.232 4.108 4.340 0.000 0.000 0.209 70 L C 2.499 179.429 176.870 0.101 0.000 1.083 70 L CA 1.209 56.113 54.840 0.107 0.000 0.752 70 L CB -0.583 41.506 42.059 0.049 0.000 0.899 70 L HN 0.319 nan 8.230 nan 0.000 0.433 71 L N -0.428 120.831 121.223 0.061 0.000 2.027 71 L HA -0.165 4.175 4.340 0.000 0.000 0.206 71 L C 2.679 179.568 176.870 0.032 0.000 1.074 71 L CA 1.242 56.107 54.840 0.042 0.000 0.745 71 L CB -0.726 41.348 42.059 0.025 0.000 0.898 71 L HN 0.246 nan 8.230 nan 0.000 0.433 72 V N -3.725 116.195 119.914 0.009 0.000 2.427 72 V HA -0.296 3.824 4.120 0.000 0.000 0.248 72 V C 2.203 178.226 176.094 -0.118 0.000 1.051 72 V CA 1.339 63.597 62.300 -0.069 0.000 1.048 72 V CB -1.181 30.566 31.823 -0.127 0.000 0.666 72 V HN 0.286 nan 8.190 nan 0.000 0.456 73 Y N 1.369 121.665 120.300 -0.007 0.000 2.242 73 Y HA 0.074 4.624 4.550 0.000 0.000 0.291 73 Y C 2.858 178.756 175.900 -0.004 0.000 1.137 73 Y CA 1.820 59.914 58.100 -0.009 0.000 1.181 73 Y CB -0.528 37.926 38.460 -0.011 0.000 0.989 73 Y HN 0.315 nan 8.280 nan 0.000 0.527 74 A N 0.028 122.930 122.820 0.137 0.000 1.902 74 A HA -0.191 4.129 4.320 0.000 0.000 0.217 74 A C 2.396 180.008 177.584 0.047 0.000 1.181 74 A CA 1.818 53.903 52.037 0.079 0.000 0.623 74 A CB -1.262 17.771 19.000 0.055 0.000 0.818 74 A HN 0.422 nan 8.150 nan 0.000 0.443 75 A N -0.367 122.469 122.820 0.028 0.000 1.902 75 A HA -0.176 4.144 4.320 0.000 0.000 0.217 75 A C 2.247 179.838 177.584 0.012 0.000 1.181 75 A CA 1.839 53.884 52.037 0.012 0.000 0.623 75 A CB -0.482 18.517 19.000 -0.001 0.000 0.818 75 A HN 0.576 nan 8.150 nan 0.000 0.443 76 R N -0.444 120.058 120.500 0.003 0.000 2.066 76 R HA -0.082 4.258 4.340 0.000 0.000 0.232 76 R C 1.929 178.256 176.300 0.046 0.000 1.131 76 R CA 1.701 57.813 56.100 0.020 0.000 0.955 76 R CB -0.438 29.826 30.300 -0.060 0.000 0.851 76 R HN 0.276 nan 8.270 nan 0.000 0.432 77 V N 1.343 121.293 119.914 0.060 0.000 2.287 77 V HA -0.284 3.836 4.120 0.000 0.000 0.248 77 V C 2.462 178.551 176.094 -0.009 0.000 1.053 77 V CA 1.764 64.083 62.300 0.032 0.000 1.027 77 V CB -0.530 31.321 31.823 0.047 0.000 0.646 77 V HN 0.425 nan 8.190 nan 0.000 0.447 78 Q N -0.763 119.037 119.800 -0.000 0.000 2.096 78 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 78 Q C 2.245 178.227 176.000 -0.030 0.000 0.982 78 Q CA 1.711 57.505 55.803 -0.014 0.000 0.850 78 Q CB -0.654 28.082 28.738 -0.003 0.000 0.901 78 Q HN 0.570 nan 8.270 nan 0.000 0.422 79 L N 0.022 121.233 121.223 -0.019 0.000 2.027 79 L HA -0.107 4.233 4.340 0.000 0.000 0.206 79 L C 2.239 179.058 176.870 -0.086 0.000 1.074 79 L CA 1.222 56.044 54.840 -0.030 0.000 0.745 79 L CB -0.549 41.517 42.059 0.011 0.000 0.898 79 L HN -0.061 nan 8.230 nan 0.000 0.433 80 V N -0.090 119.760 119.914 -0.107 0.000 2.295 80 V HA -0.225 3.895 4.120 0.000 0.000 0.246 80 V C 2.611 178.534 176.094 -0.285 0.000 1.049 80 V CA 1.890 64.029 62.300 -0.269 0.000 1.024 80 V CB -0.654 30.980 31.823 -0.316 0.000 0.648 80 V HN 0.466 nan 8.190 nan 0.000 0.447 81 E N -0.095 119.995 120.200 -0.183 0.000 2.158 81 E HA -0.083 4.267 4.350 0.000 0.000 0.191 81 E C 1.955 178.488 176.600 -0.112 0.000 0.982 81 E CA 0.737 57.048 56.400 -0.149 0.000 0.823 81 E CB -0.320 29.321 29.700 -0.099 0.000 0.766 81 E HN 0.613 nan 8.360 nan 0.000 0.468 82 N N -0.012 118.634 118.700 -0.090 0.000 2.402 82 N HA -0.016 4.724 4.740 0.000 0.000 0.174 82 N C 1.718 177.188 175.510 -0.067 0.000 1.027 82 N CA 0.574 53.585 53.050 -0.065 0.000 0.891 82 N CB 0.864 39.325 38.487 -0.044 0.000 1.016 82 N HN -0.003 nan 8.380 nan 0.000 0.439 83 V N 0.781 120.644 119.914 -0.084 0.000 2.840 83 V HA 0.142 4.262 4.120 0.000 0.000 0.234 83 V C 2.130 178.158 176.094 -0.110 0.000 1.159 83 V CA 0.169 62.423 62.300 -0.076 0.000 1.194 83 V CB 0.166 31.956 31.823 -0.055 0.000 0.971 83 V HN -0.004 nan 8.190 nan 0.000 0.494 84 I N 0.309 120.773 120.570 -0.176 0.000 2.133 84 I HA -0.215 3.955 4.170 0.000 0.000 0.238 84 I C 2.518 178.507 176.117 -0.213 0.000 1.074 84 I CA 1.751 62.896 61.300 -0.259 0.000 1.342 84 I CB -0.407 37.322 38.000 -0.451 0.000 1.053 84 I HN 0.223 nan 8.210 nan 0.000 0.404 85 K N 0.403 120.654 120.400 -0.249 0.000 2.063 85 K HA -0.155 4.165 4.320 0.000 0.000 0.208 85 K C -0.388 176.159 176.600 -0.088 0.000 1.048 85 K CA 1.660 57.848 56.287 -0.165 0.000 0.928 85 K CB -1.176 31.195 32.500 -0.214 0.000 0.713 85 K HN 0.259 nan 8.250 nan 0.000 0.442 86 P HA -0.136 nan 4.420 nan 0.000 0.217 86 P C 0.956 178.233 177.300 -0.038 0.000 1.150 86 P CA 1.467 64.535 63.100 -0.053 0.000 0.832 86 P CB 0.065 31.734 31.700 -0.052 0.000 0.787 87 A N -0.394 122.401 122.820 -0.042 0.000 1.877 87 A HA -0.178 4.142 4.320 0.000 0.000 0.216 87 A C 2.181 179.767 177.584 0.003 0.000 1.186 87 A CA 1.519 53.548 52.037 -0.014 0.000 0.620 87 A CB -1.702 17.292 19.000 -0.009 0.000 0.822 87 A HN 0.100 nan 8.150 nan 0.000 0.443 88 L N -0.724 120.491 121.223 -0.014 0.000 2.079 88 L HA -0.213 4.127 4.340 0.000 0.000 0.210 88 L C 3.044 179.916 176.870 0.004 0.000 1.081 88 L CA 1.101 55.939 54.840 -0.003 0.000 0.752 88 L CB -0.564 41.493 42.059 -0.002 0.000 0.896 88 L HN 0.437 nan 8.230 nan 0.000 0.433 89 A N -0.095 122.723 122.820 -0.003 0.000 2.019 89 A HA -0.161 4.159 4.320 0.000 0.000 0.219 89 A C 2.319 179.903 177.584 -0.000 0.000 1.164 89 A CA 1.234 53.270 52.037 -0.001 0.000 0.644 89 A CB -0.411 18.583 19.000 -0.010 0.000 0.805 89 A HN 0.344 nan 8.150 nan 0.000 0.449 90 R N -1.563 118.934 120.500 -0.004 0.000 2.299 90 R HA 0.145 4.485 4.340 0.000 0.000 0.197 90 R C 1.246 177.547 176.300 0.003 0.000 0.971 90 R CA 0.582 56.674 56.100 -0.014 0.000 1.030 90 R CB -0.065 30.215 30.300 -0.033 0.000 0.932 90 R HN 0.701 nan 8.270 nan 0.000 0.477 91 G N 1.322 110.146 108.800 0.039 0.000 2.157 91 G HA2 -0.244 3.716 3.960 0.000 0.000 0.239 91 G HA3 -0.244 3.716 3.960 0.000 0.000 0.239 91 G C -0.276 174.737 174.900 0.190 0.000 0.982 91 G CA -0.298 44.860 45.100 0.096 0.000 0.650 91 G HN 0.359 nan 8.290 nan 0.000 0.527 92 E N -0.533 119.764 120.200 0.162 0.000 2.301 92 E HA 0.413 4.763 4.350 0.000 0.000 0.275 92 E C -0.164 176.626 176.600 0.316 0.000 1.030 92 E CA -0.761 55.798 56.400 0.265 0.000 0.852 92 E CB 0.842 30.648 29.700 0.178 0.000 1.060 92 E HN 0.277 nan 8.360 nan 0.000 0.401 93 W N 1.536 122.901 121.300 0.108 0.000 2.202 93 W HA 0.247 4.907 4.660 -0.000 0.000 0.332 93 W C -0.274 176.311 176.519 0.111 0.000 1.263 93 W CA -0.273 57.143 57.345 0.118 0.000 1.223 93 W CB 0.627 30.161 29.460 0.122 0.000 1.128 93 W HN 0.150 nan 8.180 nan 0.000 0.573 94 V N 3.323 123.428 119.914 0.317 0.000 2.540 94 V HA 0.486 4.606 4.120 0.000 0.000 0.302 94 V C -0.673 175.646 176.094 0.374 0.000 1.035 94 V CA -1.177 61.278 62.300 0.258 0.000 0.873 94 V CB 1.653 33.516 31.823 0.066 0.000 0.992 94 V HN 0.202 nan 8.190 nan 0.000 0.428 95 V N 3.649 123.732 119.914 0.282 0.000 2.376 95 V HA 0.691 4.811 4.120 0.000 0.000 0.287 95 V C 0.591 176.816 176.094 0.218 0.000 1.015 95 V CA -0.350 62.084 62.300 0.224 0.000 0.834 95 V CB 1.613 33.526 31.823 0.150 0.000 1.001 95 V HN 0.967 nan 8.190 nan 0.000 0.428 96 G N 1.981 110.926 108.800 0.242 0.000 2.356 96 G HA2 0.458 4.418 3.960 0.000 0.000 0.322 96 G HA3 0.458 4.418 3.960 0.000 0.000 0.322 96 G C -0.769 174.203 174.900 0.120 0.000 1.125 96 G CA -0.293 44.948 45.100 0.235 0.000 0.885 96 G HN 0.613 nan 8.290 nan 0.000 0.467 97 D N 2.021 122.488 120.400 0.112 0.000 2.468 97 D HA 0.280 4.920 4.640 0.000 0.000 0.218 97 D C 0.697 177.056 176.300 0.097 0.000 1.155 97 D CA -0.051 53.996 54.000 0.079 0.000 0.924 97 D CB -0.370 40.467 40.800 0.062 0.000 1.029 97 D HN 0.528 nan 8.370 nan 0.000 0.515 98 R N 1.154 121.718 120.500 0.106 0.000 1.344 98 R HA -0.190 4.150 4.340 0.000 0.000 0.438 98 R C -0.784 175.647 176.300 0.218 0.000 1.330 98 R CA 0.177 56.358 56.100 0.135 0.000 1.237 98 R CB -0.810 29.544 30.300 0.090 0.000 3.375 98 R HN 0.737 nan 8.270 nan 0.000 0.516 99 H N -0.438 118.676 119.070 0.073 0.000 3.754 99 H HA 0.181 4.737 4.556 0.000 0.000 0.335 99 H C 0.106 175.460 175.328 0.043 0.000 1.601 99 H CA 0.345 56.450 56.048 0.094 0.000 1.145 99 H CB 0.360 30.203 29.762 0.135 0.000 1.638 99 H HN 0.561 nan 8.280 nan 0.000 0.765 100 D N -0.103 119.994 120.400 -0.506 0.000 2.221 100 D HA -0.154 4.486 4.640 0.000 0.000 0.204 100 D C 2.176 178.406 176.300 -0.118 0.000 0.982 100 D CA 1.507 55.296 54.000 -0.352 0.000 0.857 100 D CB 0.036 40.655 40.800 -0.303 0.000 0.934 100 D HN 0.404 nan 8.370 nan 0.000 0.475 101 M N -0.388 119.206 119.600 -0.010 0.000 2.202 101 M HA -0.196 4.284 4.480 0.000 0.000 0.262 101 M C 1.921 178.204 176.300 -0.028 0.000 1.063 101 M CA 1.127 56.437 55.300 0.017 0.000 1.097 101 M CB 0.046 32.728 32.600 0.138 0.000 1.382 101 M HN -0.031 nan 8.290 nan 0.000 0.413 102 S N 0.009 115.742 115.700 0.056 0.000 2.368 102 S HA -0.128 4.342 4.470 0.000 0.000 0.225 102 S C 1.845 176.448 174.600 0.006 0.000 1.030 102 S CA 1.659 59.907 58.200 0.079 0.000 0.999 102 S CB -0.215 63.002 63.200 0.027 0.000 0.844 102 S HN 0.556 nan 8.310 nan 0.000 0.459 103 S N 1.336 116.981 115.700 -0.092 0.000 2.368 103 S HA -0.108 4.362 4.470 0.000 0.000 0.225 103 S C 2.096 176.671 174.600 -0.042 0.000 1.030 103 S CA 0.897 59.045 58.200 -0.087 0.000 0.999 103 S CB -0.341 62.730 63.200 -0.216 0.000 0.844 103 S HN 0.435 nan 8.310 nan 0.000 0.459 104 Q N 1.258 121.014 119.800 -0.074 0.000 2.061 104 Q HA -0.050 4.290 4.340 0.000 0.000 0.204 104 Q C 2.474 178.355 176.000 -0.199 0.000 0.984 104 Q CA 1.692 57.433 55.803 -0.104 0.000 0.846 104 Q CB -0.882 27.792 28.738 -0.108 0.000 0.902 104 Q HN 0.585 nan 8.270 nan 0.000 0.421 105 A N -0.274 122.348 122.820 -0.330 0.000 1.854 105 A HA -0.132 4.188 4.320 0.000 0.000 0.214 105 A C 1.963 179.298 177.584 -0.415 0.000 1.192 105 A CA 1.112 52.827 52.037 -0.537 0.000 0.611 105 A CB -0.842 17.426 19.000 -1.219 0.000 0.832 105 A HN 0.356 nan 8.150 nan 0.000 0.442 106 Y N -0.742 119.367 120.300 -0.317 0.000 2.206 106 Y HA -0.129 4.421 4.550 0.000 0.000 0.292 106 Y C 2.861 178.660 175.900 -0.170 0.000 1.123 106 Y CA 1.587 59.538 58.100 -0.248 0.000 1.142 106 Y CB -0.138 38.324 38.460 0.003 0.000 1.006 106 Y HN 0.267 nan 8.280 nan 0.000 0.518 107 Q N -0.462 119.385 119.800 0.079 0.000 2.123 107 Q HA 0.033 4.373 4.340 0.000 0.000 0.196 107 Q C 2.422 178.415 176.000 -0.012 0.000 0.958 107 Q CA 1.301 57.139 55.803 0.059 0.000 0.841 107 Q CB -0.629 28.155 28.738 0.078 0.000 0.915 107 Q HN 0.473 nan 8.270 nan 0.000 0.455 108 G N -0.447 108.321 108.800 -0.053 0.000 2.454 108 G HA2 -0.095 3.865 3.960 0.000 0.000 0.214 108 G HA3 -0.095 3.865 3.960 0.000 0.000 0.214 108 G C 1.356 176.176 174.900 -0.133 0.000 1.217 108 G CA 0.613 45.667 45.100 -0.076 0.000 0.799 108 G HN 0.473 nan 8.290 nan 0.000 0.538 109 G N 0.594 109.265 108.800 -0.215 0.000 2.404 109 G HA2 0.144 4.104 3.960 0.000 0.000 0.214 109 G HA3 0.144 4.104 3.960 0.000 0.000 0.214 109 G C 1.772 176.462 174.900 -0.349 0.000 1.189 109 G CA 1.430 46.369 45.100 -0.267 0.000 0.789 109 G HN 0.606 nan 8.290 nan 0.000 0.533 110 G N 0.574 109.024 108.800 -0.582 0.000 2.453 110 G HA2 -0.144 3.816 3.960 0.000 0.000 0.215 110 G HA3 -0.144 3.816 3.960 0.000 0.000 0.215 110 G C 1.875 176.632 174.900 -0.240 0.000 1.201 110 G CA 0.495 45.033 45.100 -0.937 0.000 0.784 110 G HN 0.258 nan 8.290 nan 0.000 0.545 111 R N 0.310 120.804 120.500 -0.010 0.000 2.236 111 R HA 0.056 4.396 4.340 0.000 0.000 0.208 111 R C 0.723 177.035 176.300 0.019 0.000 1.036 111 R CA 0.497 56.661 56.100 0.107 0.000 1.001 111 R CB -0.447 29.926 30.300 0.121 0.000 0.896 111 R HN 0.635 nan 8.270 nan 0.000 0.464 112 Q N 0.105 119.882 119.800 -0.039 0.000 2.481 112 Q HA -0.150 4.190 4.340 0.000 0.000 0.283 112 Q C -0.654 175.332 176.000 -0.023 0.000 1.292 112 Q CA 0.420 56.198 55.803 -0.042 0.000 0.819 112 Q CB -2.176 26.543 28.738 -0.031 0.000 1.202 112 Q HN 0.353 nan 8.270 nan 0.000 0.446 113 I N 0.786 121.345 120.570 -0.018 0.000 2.529 113 I HA 0.277 4.447 4.170 0.000 0.000 0.284 113 I C 1.193 177.300 176.117 -0.017 0.000 1.082 113 I CA 0.024 61.320 61.300 -0.008 0.000 1.406 113 I CB 0.851 38.856 38.000 0.008 0.000 1.405 113 I HN 0.303 nan 8.210 nan 0.000 0.548 114 A N 8.112 130.923 122.820 -0.015 0.000 2.565 114 A HA 0.116 4.436 4.320 0.000 0.000 0.237 114 A C -1.593 175.979 177.584 -0.020 0.000 1.053 114 A CA -0.713 51.313 52.037 -0.019 0.000 0.755 114 A CB -0.354 18.637 19.000 -0.017 0.000 0.980 114 A HN 0.582 nan 8.150 nan 0.000 0.506 115 P HA -0.179 nan 4.420 nan 0.000 0.218 115 P C 1.780 179.068 177.300 -0.021 0.000 1.148 115 P CA 1.969 65.056 63.100 -0.023 0.000 0.822 115 P CB 0.013 31.699 31.700 -0.024 0.000 0.784 116 S N -1.880 113.808 115.700 -0.021 0.000 2.382 116 S HA -0.151 4.319 4.470 0.000 0.000 0.228 116 S C 1.910 176.492 174.600 -0.029 0.000 1.027 116 S CA 1.940 60.126 58.200 -0.023 0.000 0.991 116 S CB -1.942 61.246 63.200 -0.020 0.000 0.823 116 S HN 0.106 nan 8.310 nan 0.000 0.469 117 T N 2.773 117.311 114.554 -0.028 0.000 2.777 117 T HA 0.065 4.415 4.350 0.000 0.000 0.266 117 T C 1.934 176.607 174.700 -0.044 0.000 1.040 117 T CA 1.499 63.579 62.100 -0.034 0.000 1.141 117 T CB -0.329 68.524 68.868 -0.024 0.000 0.868 117 T HN 0.260 nan 8.240 nan 0.000 0.444 118 M N 1.236 120.821 119.600 -0.025 0.000 2.086 118 M HA -0.087 4.393 4.480 0.000 0.000 0.261 118 M C 2.412 178.692 176.300 -0.033 0.000 1.067 118 M CA 1.472 56.766 55.300 -0.010 0.000 1.116 118 M CB -1.306 31.301 32.600 0.011 0.000 1.348 118 M HN 0.333 nan 8.290 nan 0.000 0.407 119 Q N -0.506 119.276 119.800 -0.029 0.000 2.084 119 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 119 Q C 2.260 178.229 176.000 -0.051 0.000 0.978 119 Q CA 2.174 57.960 55.803 -0.028 0.000 0.844 119 Q CB 0.009 28.735 28.738 -0.021 0.000 0.898 119 Q HN 0.432 nan 8.270 nan 0.000 0.426 120 S N -0.325 115.337 115.700 -0.064 0.000 2.371 120 S HA -0.112 4.358 4.470 0.000 0.000 0.224 120 S C 1.807 176.330 174.600 -0.129 0.000 1.029 120 S CA 0.916 59.071 58.200 -0.076 0.000 0.978 120 S CB -0.284 62.878 63.200 -0.063 0.000 0.833 120 S HN 0.459 nan 8.310 nan 0.000 0.466 121 L N 2.211 123.318 121.223 -0.193 0.000 2.093 121 L HA 0.080 4.420 4.340 0.000 0.000 0.208 121 L C 2.273 178.837 176.870 -0.510 0.000 1.085 121 L CA 1.980 56.603 54.840 -0.362 0.000 0.755 121 L CB -0.861 40.932 42.059 -0.443 0.000 0.904 121 L HN 0.278 nan 8.230 nan 0.000 0.435 122 K N -1.008 119.177 120.400 -0.359 0.000 2.026 122 K HA -0.281 4.039 4.320 0.000 0.000 0.208 122 K C 2.210 178.772 176.600 -0.064 0.000 1.048 122 K CA 1.772 57.966 56.287 -0.156 0.000 0.929 122 K CB -0.134 32.385 32.500 0.033 0.000 0.713 122 K HN 0.358 nan 8.250 nan 0.000 0.439 123 Q N 0.489 120.252 119.800 -0.060 0.000 2.050 123 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 123 Q C 1.760 177.740 176.000 -0.034 0.000 0.980 123 Q CA 2.497 58.286 55.803 -0.022 0.000 0.840 123 Q CB -0.647 28.077 28.738 -0.024 0.000 0.898 123 Q HN 0.291 nan 8.270 nan 0.000 0.424 124 T N 0.174 114.680 114.554 -0.081 0.000 2.746 124 T HA -0.110 4.240 4.350 0.000 0.000 0.267 124 T C 1.632 176.298 174.700 -0.057 0.000 1.039 124 T CA 1.566 63.621 62.100 -0.074 0.000 1.142 124 T CB -0.536 68.268 68.868 -0.106 0.000 0.866 124 T HN 0.486 nan 8.240 nan 0.000 0.444 125 A N 0.299 123.067 122.820 -0.086 0.000 1.898 125 A HA 0.250 4.570 4.320 0.000 0.000 0.214 125 A C 2.042 179.666 177.584 0.067 0.000 1.183 125 A CA 0.889 52.925 52.037 -0.002 0.000 0.622 125 A CB -0.242 18.781 19.000 0.039 0.000 0.824 125 A HN 0.478 nan 8.150 nan 0.000 0.444 126 L N -2.465 118.817 121.223 0.098 0.000 2.749 126 L HA 0.333 4.673 4.340 0.000 0.000 0.242 126 L C 1.616 178.584 176.870 0.163 0.000 1.103 126 L CA 0.254 55.195 54.840 0.168 0.000 0.906 126 L CB -0.213 42.013 42.059 0.277 0.000 1.228 126 L HN 0.582 nan 8.230 nan 0.000 0.517 127 G N 1.408 110.269 108.800 0.101 0.000 2.583 127 G HA2 -0.331 3.629 3.960 0.000 0.000 0.292 127 G HA3 -0.331 3.629 3.960 0.000 0.000 0.292 127 G C 0.057 175.030 174.900 0.123 0.000 1.203 127 G CA 0.466 45.621 45.100 0.092 0.000 0.987 127 G HN 0.299 nan 8.290 nan 0.000 0.554 128 D N 0.502 120.981 120.400 0.132 0.000 2.427 128 D HA 0.284 4.924 4.640 0.000 0.000 0.224 128 D C 0.315 176.710 176.300 0.158 0.000 1.157 128 D CA -0.157 53.914 54.000 0.118 0.000 0.828 128 D CB -0.043 40.803 40.800 0.076 0.000 0.974 128 D HN 0.225 nan 8.370 nan 0.000 0.498 129 F N 3.089 123.094 119.950 0.091 0.000 2.467 129 F HA 0.184 4.711 4.527 0.000 0.000 0.362 129 F C 0.489 176.398 175.800 0.183 0.000 1.090 129 F CA -0.240 57.833 58.000 0.121 0.000 1.202 129 F CB 0.365 39.439 39.000 0.123 0.000 1.113 129 F HN -0.183 nan 8.300 nan 0.000 0.541 130 K N 5.994 126.058 120.400 -0.561 0.000 2.555 130 K HA 0.655 4.975 4.320 0.000 0.000 0.279 130 K C -3.307 173.041 176.600 -0.421 0.000 0.986 130 K CA -2.096 54.013 56.287 -0.297 0.000 0.880 130 K CB 1.488 33.934 32.500 -0.090 0.000 1.474 130 K HN 0.210 nan 8.250 nan 0.000 0.433 131 P HA 0.117 nan 4.420 nan 0.000 0.272 131 P C -0.470 176.675 177.300 -0.258 0.000 1.240 131 P CA -0.308 62.527 63.100 -0.441 0.000 0.791 131 P CB 0.482 31.772 31.700 -0.685 0.000 0.978 132 D N -0.293 119.977 120.400 -0.217 0.000 2.240 132 D HA 0.082 4.722 4.640 0.000 0.000 0.206 132 D C 0.266 176.478 176.300 -0.147 0.000 0.963 132 D CA 1.054 55.009 54.000 -0.074 0.000 0.863 132 D CB 0.325 41.147 40.800 0.037 0.000 0.973 132 D HN 0.093 nan 8.370 nan 0.000 0.501 133 L N 0.204 121.186 121.223 -0.401 0.000 2.482 133 L HA 0.339 4.679 4.340 0.000 0.000 0.263 133 L C -1.462 175.145 176.870 -0.439 0.000 0.957 133 L CA -0.160 54.331 54.840 -0.582 0.000 0.836 133 L CB 2.523 43.820 42.059 -1.270 0.000 1.324 133 L HN -0.333 nan 8.230 nan 0.000 0.406 134 T N 5.648 120.018 114.554 -0.306 0.000 2.812 134 T HA 0.598 4.949 4.350 0.000 0.000 0.282 134 T C -0.615 174.000 174.700 -0.141 0.000 0.990 134 T CA -0.241 61.737 62.100 -0.204 0.000 0.960 134 T CB 1.115 69.915 68.868 -0.114 0.000 0.948 134 T HN 0.470 nan 8.240 nan 0.000 0.438 135 L N 3.988 125.141 121.223 -0.117 0.000 2.264 135 L HA 0.407 4.747 4.340 0.000 0.000 0.287 135 L C -0.833 176.023 176.870 -0.023 0.000 1.039 135 L CA -0.998 53.794 54.840 -0.081 0.000 0.829 135 L CB 0.386 42.382 42.059 -0.105 0.000 1.211 135 L HN 0.645 nan 8.230 nan 0.000 0.427 136 Y N 4.917 125.151 120.300 -0.110 0.000 2.425 136 Y HA 0.412 4.962 4.550 0.000 0.000 0.347 136 Y C -0.720 175.095 175.900 -0.141 0.000 0.976 136 Y CA -0.952 57.065 58.100 -0.139 0.000 1.190 136 Y CB 0.752 39.139 38.460 -0.121 0.000 1.136 136 Y HN 0.356 nan 8.280 nan 0.000 0.517 137 L N 6.860 127.640 121.223 -0.738 0.000 2.295 137 L HA 0.195 4.535 4.340 0.000 0.000 0.288 137 L C -0.288 175.968 176.870 -1.022 0.000 1.079 137 L CA 0.025 54.471 54.840 -0.657 0.000 0.830 137 L CB 0.242 42.093 42.059 -0.347 0.000 1.200 137 L HN 0.625 nan 8.230 nan 0.000 0.438 138 D N 3.188 123.056 120.400 -0.888 0.000 2.249 138 D HA 0.559 5.199 4.640 0.000 0.000 0.246 138 D C -0.903 175.238 176.300 -0.266 0.000 1.114 138 D CA -0.077 53.548 54.000 -0.625 0.000 0.854 138 D CB 0.925 41.565 40.800 -0.267 0.000 1.132 138 D HN 0.313 nan 8.370 nan 0.000 0.461 139 I N 2.363 122.842 120.570 -0.152 0.000 2.827 139 I HA 0.230 4.400 4.170 0.000 0.000 0.298 139 I C -1.315 174.790 176.117 -0.019 0.000 1.235 139 I CA -0.846 60.405 61.300 -0.082 0.000 1.021 139 I CB 2.192 40.136 38.000 -0.094 0.000 1.259 139 I HN 0.346 nan 8.210 nan 0.000 0.427 140 D N 7.626 128.019 120.400 -0.011 0.000 2.458 140 D HA 0.175 4.815 4.640 0.000 0.000 0.243 140 D C -1.841 174.462 176.300 0.004 0.000 1.146 140 D CA -0.851 53.155 54.000 0.009 0.000 0.877 140 D CB 1.317 42.119 40.800 0.003 0.000 1.176 140 D HN 0.272 nan 8.370 nan 0.000 0.461 141 P HA -0.187 nan 4.420 nan 0.000 0.215 141 P C 1.150 178.423 177.300 -0.046 0.000 1.153 141 P CA 1.148 64.248 63.100 -0.001 0.000 0.853 141 P CB 0.090 31.839 31.700 0.083 0.000 0.788 142 K N -0.399 119.995 120.400 -0.011 0.000 2.026 142 K HA -0.155 4.165 4.320 0.000 0.000 0.208 142 K C 1.974 178.556 176.600 -0.030 0.000 1.048 142 K CA 1.167 57.444 56.287 -0.017 0.000 0.929 142 K CB -0.809 31.694 32.500 0.005 0.000 0.713 142 K HN -0.019 nan 8.250 nan 0.000 0.439 143 L N 0.910 122.118 121.223 -0.024 0.000 2.042 143 L HA -0.089 4.251 4.340 0.000 0.000 0.210 143 L C 2.144 178.989 176.870 -0.041 0.000 1.076 143 L CA 2.313 57.136 54.840 -0.028 0.000 0.749 143 L CB -1.060 40.985 42.059 -0.025 0.000 0.893 143 L HN 0.278 nan 8.230 nan 0.000 0.432 144 G N -0.860 107.909 108.800 -0.053 0.000 2.408 144 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 144 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 144 G C 1.613 176.466 174.900 -0.078 0.000 1.150 144 G CA 0.870 45.932 45.100 -0.064 0.000 0.776 144 G HN 0.431 nan 8.290 nan 0.000 0.542 145 L N 0.052 121.214 121.223 -0.103 0.000 2.093 145 L HA -0.027 4.313 4.340 0.000 0.000 0.208 145 L C 2.844 179.678 176.870 -0.061 0.000 1.085 145 L CA 1.029 55.803 54.840 -0.110 0.000 0.755 145 L CB -0.361 41.614 42.059 -0.141 0.000 0.904 145 L HN 0.278 nan 8.230 nan 0.000 0.435 146 E N -0.104 120.069 120.200 -0.046 0.000 2.118 146 E HA -0.151 4.199 4.350 0.000 0.000 0.195 146 E C 1.018 177.602 176.600 -0.028 0.000 0.992 146 E CA 0.705 57.088 56.400 -0.030 0.000 0.804 146 E CB 0.062 29.748 29.700 -0.023 0.000 0.741 146 E HN 0.442 nan 8.360 nan 0.000 0.458 154 L N 2.170 123.402 121.223 0.015 0.000 2.426 154 L HA 0.204 4.544 4.340 0.000 0.000 0.271 154 L C 0.853 177.739 176.870 0.028 0.000 1.169 154 L CA -0.220 54.635 54.840 0.024 0.000 0.836 154 L CB 0.138 42.215 42.059 0.031 0.000 1.112 154 L HN 0.443 nan 8.230 nan 0.000 0.465 155 D N 1.512 121.935 120.400 0.038 0.000 2.433 155 D HA 0.070 4.710 4.640 0.000 0.000 0.255 155 D C 0.999 177.327 176.300 0.046 0.000 1.226 155 D CA -0.530 53.492 54.000 0.037 0.000 1.015 155 D CB 0.572 41.396 40.800 0.040 0.000 1.091 155 D HN 0.357 nan 8.370 nan 0.000 0.527 156 R N -0.556 119.969 120.500 0.042 0.000 2.105 156 R HA -0.093 4.247 4.340 0.000 0.000 0.239 156 R C 1.974 178.282 176.300 0.013 0.000 1.135 156 R CA 1.301 57.421 56.100 0.034 0.000 0.967 156 R CB -0.298 30.038 30.300 0.060 0.000 0.861 156 R HN 0.615 nan 8.270 nan 0.000 0.442 157 I N 0.180 120.777 120.570 0.045 0.000 2.333 157 I HA -0.168 4.002 4.170 0.000 0.000 0.246 157 I C 1.830 178.068 176.117 0.201 0.000 1.106 157 I CA 1.128 62.457 61.300 0.048 0.000 1.411 157 I CB -0.232 37.857 38.000 0.149 0.000 1.082 157 I HN 0.201 nan 8.210 nan 0.000 0.420 158 E N 1.128 121.473 120.200 0.241 0.000 2.265 158 E HA -0.211 4.139 4.350 0.000 0.000 0.196 158 E C 1.663 178.397 176.600 0.224 0.000 0.996 158 E CA 0.918 57.481 56.400 0.272 0.000 0.832 158 E CB -0.015 29.759 29.700 0.122 0.000 0.756 158 E HN 0.416 nan 8.360 nan 0.000 0.491 159 K N -0.105 120.371 120.400 0.126 0.000 2.487 159 K HA 0.050 4.370 4.320 0.000 0.000 0.192 159 K C 0.357 176.992 176.600 0.059 0.000 1.027 159 K CA -0.007 56.328 56.287 0.080 0.000 1.054 159 K CB 0.227 32.748 32.500 0.035 0.000 0.824 159 K HN 0.052 nan 8.250 nan 0.000 0.510 160 M N 2.209 121.823 119.600 0.023 0.000 2.232 160 M HA -0.036 4.444 4.480 0.000 0.000 0.321 160 M C 0.534 176.891 176.300 0.095 0.000 1.101 160 M CA 0.181 55.400 55.300 -0.136 0.000 1.181 160 M CB 0.081 32.240 32.600 -0.736 0.000 1.432 160 M HN 0.256 nan 8.290 nan 0.000 0.457 161 D N 0.816 121.243 120.400 0.045 0.000 2.360 161 D HA -0.002 4.638 4.640 0.000 0.000 0.242 161 D C 0.905 177.345 176.300 0.233 0.000 1.184 161 D CA -0.471 53.603 54.000 0.124 0.000 0.930 161 D CB 1.269 42.112 40.800 0.071 0.000 1.161 161 D HN 0.460 nan 8.370 nan 0.000 0.447 162 I N 1.514 122.228 120.570 0.241 0.000 2.454 162 I HA -0.276 3.894 4.170 0.000 0.000 0.254 162 I C 2.543 178.799 176.117 0.232 0.000 1.156 162 I CA 1.555 63.037 61.300 0.304 0.000 1.433 162 I CB -0.506 37.605 38.000 0.185 0.000 1.082 162 I HN 0.588 nan 8.210 nan 0.000 0.432 163 S N -0.156 115.629 115.700 0.142 0.000 2.399 163 S HA -0.277 4.193 4.470 0.000 0.000 0.231 163 S C 2.194 176.827 174.600 0.054 0.000 1.022 163 S CA 1.224 59.474 58.200 0.084 0.000 0.983 163 S CB -1.279 61.954 63.200 0.055 0.000 0.803 163 S HN 0.527 nan 8.310 nan 0.000 0.480 164 F N 1.718 121.585 119.950 -0.138 0.000 2.102 164 F HA 0.008 4.535 4.527 0.000 0.000 0.298 164 F C 1.625 177.190 175.800 -0.391 0.000 1.105 164 F CA 1.460 59.270 58.000 -0.317 0.000 1.239 164 F CB -0.413 38.290 39.000 -0.495 0.000 0.991 164 F HN 0.197 nan 8.300 nan 0.000 0.474 165 F N 0.769 120.775 119.950 0.093 0.000 2.259 165 F HA -0.084 4.443 4.527 -0.000 0.000 0.298 165 F C 2.394 178.138 175.800 -0.093 0.000 1.088 165 F CA 1.002 58.970 58.000 -0.053 0.000 1.358 165 F CB -0.806 38.246 39.000 0.087 0.000 1.040 165 F HN -0.033 nan 8.300 nan 0.000 0.505 166 E N 0.453 120.711 120.200 0.097 0.000 2.072 166 E HA -0.150 4.200 4.350 0.000 0.000 0.191 166 E C 2.325 178.897 176.600 -0.047 0.000 0.985 166 E CA 0.891 57.315 56.400 0.041 0.000 0.801 166 E CB -0.370 29.356 29.700 0.045 0.000 0.750 166 E HN 0.434 nan 8.360 nan 0.000 0.452 167 R N 0.523 120.944 120.500 -0.131 0.000 2.096 167 R HA -0.059 4.281 4.340 0.000 0.000 0.235 167 R C 2.360 178.497 176.300 -0.271 0.000 1.127 167 R CA 1.146 57.129 56.100 -0.195 0.000 0.968 167 R CB -0.317 29.840 30.300 -0.239 0.000 0.861 167 R HN 0.095 nan 8.270 nan 0.000 0.440 168 A N 1.228 123.808 122.820 -0.401 0.000 1.877 168 A HA -0.189 4.131 4.320 0.000 0.000 0.216 168 A C 2.154 179.637 177.584 -0.167 0.000 1.186 168 A CA 1.295 53.054 52.037 -0.463 0.000 0.620 168 A CB -0.476 18.081 19.000 -0.738 0.000 0.822 168 A HN 0.217 nan 8.150 nan 0.000 0.443 169 R N -0.101 120.414 120.500 0.025 0.000 2.081 169 R HA -0.175 4.165 4.340 0.000 0.000 0.235 169 R C 2.042 178.390 176.300 0.080 0.000 1.131 169 R CA 1.824 58.031 56.100 0.178 0.000 0.960 169 R CB -0.306 30.087 30.300 0.155 0.000 0.856 169 R HN 0.702 nan 8.270 nan 0.000 0.436 170 E N -0.382 119.816 120.200 -0.004 0.000 2.085 170 E HA -0.259 4.091 4.350 0.000 0.000 0.194 170 E C 2.090 178.655 176.600 -0.059 0.000 0.994 170 E CA 1.291 57.675 56.400 -0.026 0.000 0.801 170 E CB -0.096 29.577 29.700 -0.044 0.000 0.743 170 E HN 0.125 nan 8.360 nan 0.000 0.453 171 R N 0.391 120.819 120.500 -0.120 0.000 2.066 171 R HA -0.121 4.219 4.340 0.000 0.000 0.232 171 R C 1.842 178.045 176.300 -0.161 0.000 1.131 171 R CA 1.479 57.481 56.100 -0.163 0.000 0.955 171 R CB -0.816 29.338 30.300 -0.242 0.000 0.851 171 R HN 0.289 nan 8.270 nan 0.000 0.432 172 Y N 0.209 120.373 120.300 -0.226 0.000 2.114 172 Y HA -0.259 4.291 4.550 0.000 0.000 0.282 172 Y C 2.084 177.716 175.900 -0.446 0.000 1.165 172 Y CA 1.578 59.425 58.100 -0.422 0.000 1.148 172 Y CB -0.144 37.958 38.460 -0.597 0.000 0.972 172 Y HN 0.036 nan 8.280 nan 0.000 0.504 173 L N -0.409 120.765 121.223 -0.083 0.000 2.093 173 L HA -0.208 4.132 4.340 0.000 0.000 0.208 173 L C 2.210 179.054 176.870 -0.043 0.000 1.085 173 L CA 1.274 56.088 54.840 -0.044 0.000 0.755 173 L CB -0.446 41.635 42.059 0.036 0.000 0.904 173 L HN 0.277 nan 8.230 nan 0.000 0.435 174 E N 0.197 120.367 120.200 -0.049 0.000 2.058 174 E HA -0.234 4.116 4.350 0.000 0.000 0.194 174 E C 2.316 178.888 176.600 -0.047 0.000 0.997 174 E CA 1.225 57.599 56.400 -0.043 0.000 0.801 174 E CB -0.151 29.519 29.700 -0.051 0.000 0.746 174 E HN 0.427 nan 8.360 nan 0.000 0.450 175 L N 0.437 121.618 121.223 -0.070 0.000 2.046 175 L HA -0.165 4.175 4.340 0.000 0.000 0.208 175 L C 2.581 179.420 176.870 -0.051 0.000 1.077 175 L CA 0.959 55.762 54.840 -0.061 0.000 0.747 175 L CB -0.460 41.554 42.059 -0.074 0.000 0.896 175 L HN 0.148 nan 8.230 nan 0.000 0.432 176 A N 0.142 122.917 122.820 -0.076 0.000 1.933 176 A HA -0.200 4.120 4.320 0.000 0.000 0.218 176 A C 2.052 179.636 177.584 -0.001 0.000 1.175 176 A CA 1.817 53.833 52.037 -0.034 0.000 0.628 176 A CB -0.505 18.484 19.000 -0.019 0.000 0.814 176 A HN 0.449 nan 8.150 nan 0.000 0.444 177 N N 0.107 118.804 118.700 -0.005 0.000 2.354 177 N HA -0.093 4.647 4.740 0.000 0.000 0.179 177 N C 1.875 177.386 175.510 0.002 0.000 1.021 177 N CA 1.608 54.661 53.050 0.005 0.000 0.887 177 N CB -0.168 38.322 38.487 0.005 0.000 0.974 177 N HN 0.655 nan 8.380 nan 0.000 0.437 178 S N -1.049 114.647 115.700 -0.006 0.000 2.503 178 S HA 0.044 4.514 4.470 0.000 0.000 0.217 178 S C 0.400 175.000 174.600 -0.000 0.000 0.999 178 S CA -0.130 58.068 58.200 -0.004 0.000 0.914 178 S CB 0.388 63.582 63.200 -0.010 0.000 0.782 178 S HN -0.004 nan 8.310 nan 0.000 0.520 179 D N 1.662 122.062 120.400 -0.001 0.000 2.392 179 D HA 0.291 4.931 4.640 0.000 0.000 0.228 179 D C -0.278 176.029 176.300 0.011 0.000 1.074 179 D CA -0.357 53.643 54.000 0.001 0.000 0.838 179 D CB 1.311 42.107 40.800 -0.007 0.000 1.067 179 D HN -0.101 nan 8.370 nan 0.000 0.511 180 D N 1.282 121.694 120.400 0.020 0.000 2.263 180 D HA -0.151 4.489 4.640 0.000 0.000 0.208 180 D C 1.638 177.967 176.300 0.047 0.000 0.971 180 D CA 0.856 54.878 54.000 0.036 0.000 0.867 180 D CB 0.085 40.911 40.800 0.043 0.000 0.929 180 D HN 0.430 nan 8.370 nan 0.000 0.492 181 S N -0.553 115.165 115.700 0.029 0.000 2.631 181 S HA 0.116 4.586 4.470 0.000 0.000 0.217 181 S C 0.546 175.117 174.600 -0.049 0.000 0.958 181 S CA -0.450 57.757 58.200 0.013 0.000 0.920 181 S CB 0.106 63.305 63.200 -0.002 0.000 0.776 181 S HN -0.114 nan 8.310 nan 0.000 0.517 182 V N 1.960 121.861 119.914 -0.022 0.000 2.398 182 V HA 0.490 4.610 4.120 0.000 0.000 0.286 182 V C -0.358 175.737 176.094 0.001 0.000 1.026 182 V CA -0.735 61.551 62.300 -0.023 0.000 0.868 182 V CB 1.583 33.406 31.823 -0.001 0.000 0.982 182 V HN 0.257 nan 8.190 nan 0.000 0.443 183 V N 6.098 126.004 119.914 -0.013 0.000 2.417 183 V HA 0.447 4.567 4.120 0.000 0.000 0.291 183 V C 0.009 176.124 176.094 0.035 0.000 1.024 183 V CA -0.420 61.884 62.300 0.006 0.000 0.861 183 V CB 1.624 33.431 31.823 -0.027 0.000 0.985 183 V HN 0.926 nan 8.190 nan 0.000 0.436 184 M N 6.330 125.965 119.600 0.058 0.000 2.188 184 M HA 0.548 5.028 4.480 0.000 0.000 0.357 184 M C -1.256 175.031 176.300 -0.022 0.000 1.204 184 M CA -0.174 55.166 55.300 0.067 0.000 1.095 184 M CB 0.670 33.355 32.600 0.142 0.000 1.604 184 M HN 0.420 nan 8.290 nan 0.000 0.464 185 I N 3.710 124.216 120.570 -0.107 0.000 2.433 185 I HA 0.241 4.411 4.170 0.000 0.000 0.292 185 I C -0.611 175.415 176.117 -0.150 0.000 1.001 185 I CA -0.566 60.665 61.300 -0.114 0.000 1.119 185 I CB 1.586 39.510 38.000 -0.126 0.000 1.289 185 I HN 0.635 nan 8.210 nan 0.000 0.438 186 D N 5.307 125.648 120.400 -0.097 0.000 2.359 186 D HA 0.266 4.906 4.640 0.000 0.000 0.250 186 D C 0.773 177.013 176.300 -0.101 0.000 1.264 186 D CA -0.067 53.878 54.000 -0.091 0.000 0.911 186 D CB 1.117 41.886 40.800 -0.053 0.000 1.056 186 D HN 0.627 nan 8.370 nan 0.000 0.499 187 A N 3.411 126.150 122.820 -0.135 0.000 2.259 187 A HA 0.292 4.612 4.320 0.000 0.000 0.208 187 A C 1.696 179.229 177.584 -0.085 0.000 1.201 187 A CA 0.574 52.538 52.037 -0.122 0.000 0.824 187 A CB -0.008 18.893 19.000 -0.166 0.000 0.838 187 A HN 0.555 nan 8.150 nan 0.000 0.485 188 A N -0.666 122.113 122.820 -0.069 0.000 2.251 188 A HA 0.230 4.550 4.320 0.000 0.000 0.209 188 A C 1.028 178.588 177.584 -0.039 0.000 1.187 188 A CA -0.049 51.959 52.037 -0.049 0.000 0.823 188 A CB -0.115 18.861 19.000 -0.040 0.000 0.846 188 A HN 0.665 nan 8.150 nan 0.000 0.486 189 Q N 0.298 120.073 119.800 -0.042 0.000 2.222 189 Q HA 0.417 4.757 4.340 0.000 0.000 0.211 189 Q C 0.485 176.466 176.000 -0.032 0.000 1.013 189 Q CA -0.172 55.611 55.803 -0.033 0.000 0.993 189 Q CB 0.454 29.172 28.738 -0.033 0.000 1.151 189 Q HN 0.473 nan 8.270 nan 0.000 0.544 190 S N -0.640 115.045 115.700 -0.026 0.000 2.584 190 S HA 0.082 4.552 4.470 0.000 0.000 0.270 190 S C 1.151 175.735 174.600 -0.027 0.000 1.346 190 S CA -0.458 57.728 58.200 -0.024 0.000 1.018 190 S CB 0.256 63.445 63.200 -0.019 0.000 0.899 190 S HN 0.587 nan 8.310 nan 0.000 0.542 191 I N 1.129 121.683 120.570 -0.025 0.000 2.194 191 I HA -0.235 3.935 4.170 0.000 0.000 0.246 191 I C 2.494 178.596 176.117 -0.024 0.000 1.093 191 I CA 1.783 63.067 61.300 -0.026 0.000 1.355 191 I CB -0.553 37.434 38.000 -0.023 0.000 1.046 191 I HN 0.697 nan 8.210 nan 0.000 0.413 192 E N 0.386 120.574 120.200 -0.020 0.000 2.058 192 E HA -0.238 4.112 4.350 0.000 0.000 0.194 192 E C 2.233 178.822 176.600 -0.019 0.000 0.997 192 E CA 1.100 57.490 56.400 -0.017 0.000 0.801 192 E CB -0.170 29.522 29.700 -0.014 0.000 0.746 192 E HN 0.425 nan 8.360 nan 0.000 0.450 193 Q N -0.001 119.787 119.800 -0.020 0.000 2.083 193 Q HA -0.047 4.293 4.340 0.000 0.000 0.198 193 Q C 2.412 178.397 176.000 -0.026 0.000 0.969 193 Q CA 0.878 56.669 55.803 -0.021 0.000 0.838 193 Q CB -0.236 28.489 28.738 -0.020 0.000 0.900 193 Q HN 0.231 nan 8.270 nan 0.000 0.436 194 V N 0.902 120.796 119.914 -0.033 0.000 2.261 194 V HA -0.258 3.862 4.120 0.000 0.000 0.246 194 V C 2.337 178.408 176.094 -0.037 0.000 1.047 194 V CA 2.216 64.491 62.300 -0.043 0.000 1.015 194 V CB -1.063 30.729 31.823 -0.053 0.000 0.642 194 V HN 0.367 nan 8.190 nan 0.000 0.446 195 T N 0.466 115.001 114.554 -0.031 0.000 2.665 195 T HA -0.241 4.109 4.350 0.000 0.000 0.268 195 T C 2.053 176.741 174.700 -0.020 0.000 1.035 195 T CA 1.867 63.952 62.100 -0.025 0.000 1.151 195 T CB -0.517 68.338 68.868 -0.021 0.000 0.862 195 T HN 0.592 nan 8.240 nan 0.000 0.438 196 A N 1.832 124.642 122.820 -0.017 0.000 1.908 196 A HA -0.169 4.151 4.320 0.000 0.000 0.218 196 A C 2.111 179.689 177.584 -0.010 0.000 1.181 196 A CA 1.917 53.947 52.037 -0.012 0.000 0.627 196 A CB -0.672 18.322 19.000 -0.011 0.000 0.818 196 A HN 0.372 nan 8.150 nan 0.000 0.445 197 D N -0.057 120.334 120.400 -0.016 0.000 2.144 197 D HA -0.087 4.553 4.640 0.000 0.000 0.200 197 D C 1.848 178.139 176.300 -0.015 0.000 0.978 197 D CA 0.989 54.980 54.000 -0.015 0.000 0.833 197 D CB -0.331 40.454 40.800 -0.025 0.000 0.961 197 D HN 0.533 nan 8.370 nan 0.000 0.470 198 I N 0.458 121.014 120.570 -0.023 0.000 2.142 198 I HA -0.249 3.922 4.170 0.000 0.000 0.240 198 I C 2.625 178.738 176.117 -0.006 0.000 1.078 198 I CA 0.915 62.201 61.300 -0.024 0.000 1.343 198 I CB -0.198 37.781 38.000 -0.034 0.000 1.046 198 I HN -0.066 nan 8.210 nan 0.000 0.405 199 R N 1.050 121.549 120.500 -0.003 0.000 2.083 199 R HA -0.190 4.150 4.340 0.000 0.000 0.237 199 R C 2.533 178.846 176.300 0.022 0.000 1.137 199 R CA 1.663 57.767 56.100 0.008 0.000 0.951 199 R CB -0.113 30.188 30.300 0.002 0.000 0.851 199 R HN 0.297 nan 8.270 nan 0.000 0.434 200 R N -0.342 120.169 120.500 0.018 0.000 2.073 200 R HA -0.092 4.248 4.340 0.000 0.000 0.234 200 R C 2.366 178.695 176.300 0.049 0.000 1.134 200 R CA 1.383 57.500 56.100 0.029 0.000 0.952 200 R CB -0.400 29.912 30.300 0.019 0.000 0.850 200 R HN 0.261 nan 8.270 nan 0.000 0.433 201 A N 1.319 124.164 122.820 0.041 0.000 1.902 201 A HA -0.168 4.152 4.320 0.000 0.000 0.217 201 A C 2.094 179.744 177.584 0.109 0.000 1.181 201 A CA 1.163 53.236 52.037 0.060 0.000 0.623 201 A CB -0.436 18.576 19.000 0.021 0.000 0.818 201 A HN 0.231 nan 8.150 nan 0.000 0.443 202 L N -0.758 120.517 121.223 0.087 0.000 2.072 202 L HA -0.104 4.236 4.340 0.000 0.000 0.205 202 L C 2.428 179.426 176.870 0.213 0.000 1.079 202 L CA 2.581 57.509 54.840 0.147 0.000 0.752 202 L CB -0.785 41.323 42.059 0.082 0.000 0.906 202 L HN 0.440 nan 8.230 nan 0.000 0.436 203 Q N -0.157 119.719 119.800 0.127 0.000 2.084 203 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 203 Q C 1.848 177.920 176.000 0.118 0.000 0.978 203 Q CA 2.153 58.019 55.803 0.104 0.000 0.844 203 Q CB -0.362 28.410 28.738 0.056 0.000 0.898 203 Q HN 0.548 nan 8.270 nan 0.000 0.426 204 D N -1.169 119.305 120.400 0.123 0.000 2.117 204 D HA -0.163 4.477 4.640 0.000 0.000 0.197 204 D C 1.356 177.749 176.300 0.155 0.000 0.987 204 D CA 1.091 55.158 54.000 0.112 0.000 0.829 204 D CB -0.533 40.328 40.800 0.101 0.000 0.961 204 D HN 0.440 nan 8.370 nan 0.000 0.460 205 W N 1.264 122.583 121.300 0.031 0.000 2.381 205 W HA -0.032 4.628 4.660 0.000 0.000 0.301 205 W C 2.010 178.566 176.519 0.062 0.000 1.205 205 W CA 0.858 58.228 57.345 0.043 0.000 1.285 205 W CB -0.374 29.114 29.460 0.048 0.000 1.133 205 W HN -0.107 nan 8.180 nan 0.000 0.521 206 L N 0.225 121.582 121.223 0.223 0.000 2.079 206 L HA -0.247 4.093 4.340 0.000 0.000 0.210 206 L C 2.378 179.194 176.870 -0.089 0.000 1.081 206 L CA 1.633 56.495 54.840 0.036 0.000 0.752 206 L CB -0.961 41.197 42.059 0.166 0.000 0.896 206 L HN -0.155 nan 8.230 nan 0.000 0.433 207 S N -0.972 114.706 115.700 -0.037 0.000 2.555 207 S HA -0.104 4.366 4.470 0.000 0.000 0.230 207 S C 1.526 176.072 174.600 -0.090 0.000 0.978 207 S CA 0.730 58.902 58.200 -0.047 0.000 0.934 207 S CB -0.064 63.130 63.200 -0.010 0.000 0.766 207 S HN 0.499 nan 8.310 nan 0.000 0.533 208 Q N 0.260 119.958 119.800 -0.169 0.000 2.217 208 Q HA 0.215 4.555 4.340 0.000 0.000 0.217 208 Q C -0.204 175.636 176.000 -0.267 0.000 0.844 208 Q CA -0.116 55.576 55.803 -0.185 0.000 0.957 208 Q CB 0.671 29.313 28.738 -0.159 0.000 1.127 208 Q HN 0.254 nan 8.270 nan 0.000 0.503 209 V N 2.971 122.667 119.914 -0.364 0.000 2.872 209 V HA -0.053 4.067 4.120 0.000 0.000 0.307 209 V C 0.255 176.243 176.094 -0.176 0.000 1.072 209 V CA 0.025 62.113 62.300 -0.353 0.000 1.148 209 V CB 0.075 31.682 31.823 -0.359 0.000 0.954 209 V HN 0.526 nan 8.190 nan 0.000 0.490 210 N N 0.000 118.619 118.700 -0.135 0.000 1.763 210 N HA 0.000 4.740 4.740 0.000 0.000 0.220 210 N CA 0.000 53.004 53.050 -0.077 0.000 0.885 210 N CB 0.000 38.456 38.487 -0.053 0.000 1.341 210 N HN 0.000 nan 8.380 nan 0.000 0.667