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 3l12_1_A DATA FIRST_RESID 3 DATA SEQUENCE GFSQLEGLRG HPSVVRVIGH RGARGVXPEN TLEGFAFTLA AGVRALEFDV DATA SEQUENCE VXTADGVPVV THNHHLANAX TRDGQGHWLT GAERQVAEXT YAEIRALDVG DATA SEQUENCE GLDGRTVYGR RFPDQAFLTG IHVPRLGELL DLCAGYGDQA PYLLLELKSD DATA SEQUENCE PALXHDHAAR AEXVAAVLAD VRRYRXEPRT VXHSFDWALL GECRRQAPDL DATA SEQUENCE PTSYLSQLPE XXXXXXXXXX XXXGPDYDRX TESLPQAVAS AGGQLWCPYF DATA SEQUENCE LDVTPELVAE AHDLGLIVLT WTVNEPEDIR RXATTGVDGI VTDYPGRTQR DATA SEQUENCE ILIDXGLSWT 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 3 G C 0.000 174.768 174.900 -0.220 0.000 0.946 3 G CA 0.000 45.008 45.100 -0.153 0.000 0.502 4 F N 2.219 122.188 119.950 0.032 0.000 2.350 4 F HA 0.345 4.872 4.527 0.000 0.000 0.365 4 F C 1.760 177.593 175.800 0.054 0.000 1.122 4 F CA -0.122 57.903 58.000 0.042 0.000 1.139 4 F CB 2.037 41.062 39.000 0.042 0.000 1.220 4 F HN 0.255 nan 8.300 nan 0.000 0.499 5 S N 1.505 117.330 115.700 0.208 0.000 2.447 5 S HA -0.211 4.260 4.470 0.001 0.000 0.233 5 S C 1.557 176.298 174.600 0.235 0.000 1.006 5 S CA 0.927 59.232 58.200 0.174 0.000 0.957 5 S CB -0.211 63.067 63.200 0.129 0.000 0.773 5 S HN 0.685 nan 8.310 nan 0.000 0.507 6 Q N 1.390 121.345 119.800 0.258 0.000 2.226 6 Q HA 0.182 4.523 4.340 0.001 0.000 0.204 6 Q C 1.960 178.093 176.000 0.222 0.000 0.975 6 Q CA 1.207 57.190 55.803 0.300 0.000 0.866 6 Q CB -0.695 28.171 28.738 0.214 0.000 0.915 6 Q HN 0.578 nan 8.270 nan 0.000 0.440 7 L N 0.295 121.599 121.223 0.136 0.000 2.465 7 L HA -0.080 4.260 4.340 0.001 0.000 0.224 7 L C 1.751 178.589 176.870 -0.053 0.000 1.145 7 L CA 0.574 55.431 54.840 0.028 0.000 0.834 7 L CB -0.323 41.773 42.059 0.060 0.000 0.944 7 L HN 0.277 nan 8.230 nan 0.000 0.451 8 E N 0.676 120.864 120.200 -0.021 0.000 2.118 8 E HA -0.179 4.172 4.350 0.001 0.000 0.195 8 E C 2.109 178.543 176.600 -0.276 0.000 0.992 8 E CA 1.192 57.559 56.400 -0.055 0.000 0.804 8 E CB -0.182 29.554 29.700 0.060 0.000 0.741 8 E HN 0.550 nan 8.360 nan 0.000 0.458 9 G N -0.206 108.084 108.800 -0.850 0.000 2.985 9 G HA2 0.013 3.973 3.960 0.001 0.000 0.209 9 G HA3 0.013 3.973 3.960 0.001 0.000 0.209 9 G C 1.200 175.761 174.900 -0.564 0.000 1.165 9 G CA -0.018 44.363 45.100 -1.199 0.000 0.776 9 G HN 0.077 nan 8.290 nan 0.000 0.541 10 L N -1.032 119.986 121.223 -0.341 0.000 2.781 10 L HA 0.360 4.700 4.340 0.001 0.000 0.245 10 L C 1.263 178.070 176.870 -0.104 0.000 1.118 10 L CA -0.356 54.387 54.840 -0.161 0.000 0.918 10 L CB 0.424 42.415 42.059 -0.112 0.000 1.246 10 L HN -0.004 nan 8.230 nan 0.000 0.526 11 R N 1.095 121.520 120.500 -0.123 0.000 2.390 11 R HA 0.430 4.771 4.340 0.001 0.000 0.291 11 R C 0.206 176.363 176.300 -0.238 0.000 1.070 11 R CA -0.049 55.955 56.100 -0.160 0.000 1.014 11 R CB 1.104 31.301 30.300 -0.173 0.000 1.007 11 R HN 0.040 nan 8.270 nan 0.000 0.466 12 G N 1.834 110.471 108.800 -0.272 0.000 2.522 12 G HA2 0.353 4.314 3.960 0.001 0.000 0.304 12 G HA3 0.353 4.314 3.960 0.001 0.000 0.304 12 G C -0.843 173.695 174.900 -0.605 0.000 1.210 12 G CA -0.338 44.616 45.100 -0.243 0.000 0.960 12 G HN 0.676 nan 8.290 nan 0.000 0.497 13 H N -1.185 117.867 119.070 -0.032 0.000 2.942 13 H HA 0.247 4.803 4.556 0.001 0.000 0.316 13 H C -1.662 173.652 175.328 -0.023 0.000 1.323 13 H CA -1.069 54.957 56.048 -0.037 0.000 1.144 13 H CB 1.261 31.002 29.762 -0.034 0.000 1.866 13 H HN 0.212 nan 8.280 nan 0.000 0.545 14 P HA -0.029 nan 4.420 nan 0.000 0.220 14 P C 0.857 178.189 177.300 0.053 0.000 1.148 14 P CA 1.244 64.379 63.100 0.059 0.000 0.803 14 P CB 0.335 32.060 31.700 0.042 0.000 0.782 15 S N -1.603 114.134 115.700 0.060 0.000 2.556 15 S HA 0.155 4.625 4.470 0.001 0.000 0.216 15 S C 0.496 175.119 174.600 0.038 0.000 0.970 15 S CA -0.026 58.191 58.200 0.029 0.000 0.912 15 S CB 0.288 63.483 63.200 -0.008 0.000 0.790 15 S HN -0.119 nan 8.310 nan 0.000 0.504 16 V N 1.900 121.863 119.914 0.082 0.000 2.686 16 V HA 0.469 4.589 4.120 0.001 0.000 0.306 16 V C -0.858 175.296 176.094 0.101 0.000 1.065 16 V CA -0.655 61.702 62.300 0.095 0.000 0.894 16 V CB 2.071 33.976 31.823 0.137 0.000 1.004 16 V HN -0.011 nan 8.190 nan 0.000 0.424 17 V N 5.291 125.277 119.914 0.120 0.000 2.409 17 V HA 0.557 4.677 4.120 0.001 0.000 0.291 17 V C 0.087 176.273 176.094 0.154 0.000 1.020 17 V CA -0.965 61.400 62.300 0.108 0.000 0.848 17 V CB 1.856 33.734 31.823 0.091 0.000 0.990 17 V HN 0.757 nan 8.190 nan 0.000 0.430 18 R N 2.790 123.355 120.500 0.109 0.000 2.594 18 R HA 0.468 4.809 4.340 0.001 0.000 0.272 18 R C -0.650 175.701 176.300 0.084 0.000 1.074 18 R CA -0.356 55.815 56.100 0.120 0.000 1.105 18 R CB 1.118 31.447 30.300 0.048 0.000 1.008 18 R HN 0.455 nan 8.270 nan 0.000 0.472 19 V N 4.670 124.624 119.914 0.066 0.000 2.378 19 V HA 0.340 4.460 4.120 0.001 0.000 0.288 19 V C -0.086 175.991 176.094 -0.028 0.000 1.016 19 V CA -0.691 61.581 62.300 -0.046 0.000 0.840 19 V CB 1.371 33.051 31.823 -0.238 0.000 0.994 19 V HN 0.482 nan 8.190 nan 0.000 0.431 20 I N 3.882 124.449 120.570 -0.005 0.000 2.362 20 I HA 0.536 4.707 4.170 0.001 0.000 0.289 20 I C 1.007 177.152 176.117 0.045 0.000 0.994 20 I CA 0.037 61.352 61.300 0.025 0.000 1.158 20 I CB 1.678 39.694 38.000 0.027 0.000 1.315 20 I HN 0.642 nan 8.210 nan 0.000 0.451 21 G N 4.622 113.456 108.800 0.056 0.000 2.396 21 G HA2 0.030 3.991 3.960 0.001 0.000 0.292 21 G HA3 0.030 3.991 3.960 0.001 0.000 0.292 21 G C -0.107 174.883 174.900 0.149 0.000 1.106 21 G CA -0.209 44.935 45.100 0.074 0.000 1.055 21 G HN 0.720 nan 8.290 nan 0.000 0.424 22 H N 3.237 122.322 119.070 0.025 0.000 3.017 22 H HA 0.054 4.610 4.556 0.001 0.000 0.276 22 H C 0.742 176.081 175.328 0.018 0.000 1.062 22 H CA -0.162 55.910 56.048 0.039 0.000 1.486 22 H CB 0.150 29.933 29.762 0.036 0.000 1.507 22 H HN 0.751 nan 8.280 nan 0.000 0.508 23 R N 3.018 123.420 120.500 -0.163 0.000 3.627 23 R HA -0.288 4.052 4.340 0.001 0.000 0.281 23 R C 1.011 177.199 176.300 -0.186 0.000 1.140 23 R CA 0.520 56.560 56.100 -0.100 0.000 0.761 23 R CB -1.897 28.214 30.300 -0.315 0.000 1.181 23 R HN 1.110 nan 8.270 nan 0.000 0.472 24 G N -0.761 108.070 108.800 0.052 0.000 3.298 24 G HA2 -0.141 3.819 3.960 0.001 0.000 0.260 24 G HA3 -0.141 3.819 3.960 0.001 0.000 0.260 24 G C -0.154 174.721 174.900 -0.042 0.000 1.681 24 G CA -0.038 45.015 45.100 -0.077 0.000 1.094 24 G HN 1.176 nan 8.290 nan 0.000 0.575 25 A N -0.169 122.587 122.820 -0.105 0.000 3.300 25 A HA 0.727 5.048 4.320 0.001 0.000 0.300 25 A C 0.860 178.306 177.584 -0.230 0.000 1.099 25 A CA 1.200 53.197 52.037 -0.066 0.000 0.846 25 A CB 0.496 19.603 19.000 0.178 0.000 1.255 25 A HN 1.085 nan 8.150 nan 0.000 0.519 26 R N 0.697 120.993 120.500 -0.340 0.000 2.139 26 R HA -0.157 4.184 4.340 0.001 0.000 0.243 26 R C 1.786 177.693 176.300 -0.656 0.000 1.145 26 R CA 2.275 58.059 56.100 -0.527 0.000 0.976 26 R CB -0.163 29.747 30.300 -0.650 0.000 0.866 26 R HN 0.645 nan 8.270 nan 0.000 0.449 27 G N -0.003 108.380 108.800 -0.695 0.000 2.509 27 G HA2 -0.000 3.960 3.960 0.001 0.000 0.218 27 G HA3 -0.000 3.960 3.960 0.001 0.000 0.218 27 G C 0.388 175.129 174.900 -0.265 0.000 1.124 27 G CA 0.604 45.313 45.100 -0.652 0.000 0.776 27 G HN 0.159 nan 8.290 nan 0.000 0.547 31 E N 1.398 121.473 120.200 -0.208 0.000 2.404 31 E HA 0.156 4.506 4.350 0.001 0.000 0.261 31 E C -0.111 176.339 176.600 -0.250 0.000 1.074 31 E CA -0.430 55.815 56.400 -0.259 0.000 0.917 31 E CB 0.232 29.815 29.700 -0.194 0.000 0.965 31 E HN 0.323 nan 8.360 nan 0.000 0.433 32 N N 0.383 118.872 118.700 -0.351 0.000 2.721 32 N HA -0.162 4.579 4.740 0.001 0.000 0.249 32 N C -0.957 174.459 175.510 -0.157 0.000 1.072 32 N CA 1.667 54.610 53.050 -0.178 0.000 0.710 32 N CB -1.647 36.884 38.487 0.073 0.000 0.993 32 N HN 0.805 nan 8.380 nan 0.000 0.547 33 T N -3.225 111.077 114.554 -0.419 0.000 2.885 33 T HA 0.602 4.952 4.350 0.001 0.000 0.285 33 T C 1.742 176.348 174.700 -0.157 0.000 1.019 33 T CA -0.994 60.976 62.100 -0.216 0.000 1.010 33 T CB 1.717 70.465 68.868 -0.201 0.000 1.022 33 T HN 0.026 nan 8.240 nan 0.000 0.466 34 L N 0.621 121.863 121.223 0.032 0.000 2.081 34 L HA -0.145 4.196 4.340 0.001 0.000 0.212 34 L C 2.640 179.542 176.870 0.053 0.000 1.080 34 L CA 1.557 56.470 54.840 0.122 0.000 0.754 34 L CB -0.676 41.400 42.059 0.029 0.000 0.893 34 L HN 0.703 nan 8.230 nan 0.000 0.433 35 E N 0.396 120.575 120.200 -0.035 0.000 2.077 35 E HA -0.159 4.191 4.350 0.001 0.000 0.193 35 E C 2.232 178.822 176.600 -0.018 0.000 0.989 35 E CA 1.321 57.705 56.400 -0.025 0.000 0.800 35 E CB -0.601 29.062 29.700 -0.062 0.000 0.746 35 E HN 0.469 nan 8.360 nan 0.000 0.452 36 G N -0.472 108.245 108.800 -0.139 0.000 2.421 36 G HA2 -0.194 3.766 3.960 0.001 0.000 0.217 36 G HA3 -0.194 3.766 3.960 0.001 0.000 0.217 36 G C 1.114 175.941 174.900 -0.123 0.000 1.143 36 G CA 0.339 45.341 45.100 -0.164 0.000 0.784 36 G HN 0.130 nan 8.290 nan 0.000 0.541 37 F N 1.747 121.692 119.950 -0.009 0.000 2.146 37 F HA 0.141 4.668 4.527 0.001 0.000 0.298 37 F C 2.963 178.732 175.800 -0.051 0.000 1.096 37 F CA 0.580 58.546 58.000 -0.056 0.000 1.275 37 F CB -0.619 38.309 39.000 -0.121 0.000 1.008 37 F HN 0.228 nan 8.300 nan 0.000 0.480 38 A N -0.107 122.818 122.820 0.175 0.000 1.902 38 A HA -0.206 4.114 4.320 0.001 0.000 0.217 38 A C 2.114 179.760 177.584 0.102 0.000 1.181 38 A CA 1.417 53.545 52.037 0.152 0.000 0.623 38 A CB -1.419 17.683 19.000 0.169 0.000 0.818 38 A HN 0.388 nan 8.150 nan 0.000 0.443 39 F N 1.653 121.611 119.950 0.012 0.000 2.095 39 F HA -0.169 4.358 4.527 0.001 0.000 0.298 39 F C 2.291 178.085 175.800 -0.010 0.000 1.104 39 F CA 2.376 60.373 58.000 -0.006 0.000 1.232 39 F CB -0.984 37.990 39.000 -0.043 0.000 0.987 39 F HN 0.188 nan 8.300 nan 0.000 0.475 40 T N 1.969 116.294 114.554 -0.381 0.000 2.720 40 T HA -0.190 4.161 4.350 0.001 0.000 0.268 40 T C 2.134 176.613 174.700 -0.368 0.000 1.037 40 T CA 1.994 63.833 62.100 -0.435 0.000 1.144 40 T CB -0.582 68.236 68.868 -0.083 0.000 0.864 40 T HN 0.299 nan 8.240 nan 0.000 0.444 41 L N 0.649 121.727 121.223 -0.242 0.000 2.141 41 L HA 0.024 4.364 4.340 0.001 0.000 0.209 41 L C 2.965 179.734 176.870 -0.168 0.000 1.094 41 L CA 0.962 55.662 54.840 -0.234 0.000 0.763 41 L CB -0.619 41.203 42.059 -0.396 0.000 0.908 41 L HN 0.226 nan 8.230 nan 0.000 0.437 42 A N 0.052 122.774 122.820 -0.164 0.000 2.066 42 A HA 0.050 4.370 4.320 0.001 0.000 0.218 42 A C 2.235 179.713 177.584 -0.177 0.000 1.157 42 A CA 1.251 53.229 52.037 -0.099 0.000 0.670 42 A CB -0.406 18.582 19.000 -0.021 0.000 0.804 42 A HN 0.356 nan 8.150 nan 0.000 0.453 43 A N -1.590 120.999 122.820 -0.385 0.000 2.278 43 A HA 0.437 4.757 4.320 0.001 0.000 0.212 43 A C 1.638 179.125 177.584 -0.163 0.000 1.213 43 A CA 0.996 52.832 52.037 -0.335 0.000 0.840 43 A CB -0.952 17.660 19.000 -0.646 0.000 0.866 43 A HN 1.761 nan 8.150 nan 0.000 0.489 44 G N -1.380 107.365 108.800 -0.091 0.000 2.143 44 G HA2 -0.207 3.753 3.960 0.001 0.000 0.249 44 G HA3 -0.207 3.753 3.960 0.001 0.000 0.249 44 G C 0.196 175.129 174.900 0.055 0.000 0.981 44 G CA 0.147 45.275 45.100 0.048 0.000 0.665 44 G HN 0.740 nan 8.290 nan 0.000 0.528 45 V N 1.309 121.169 119.914 -0.089 0.000 2.555 45 V HA 0.370 4.491 4.120 0.001 0.000 0.286 45 V C 1.446 177.536 176.094 -0.007 0.000 1.044 45 V CA -0.073 62.171 62.300 -0.094 0.000 1.026 45 V CB 1.420 33.152 31.823 -0.153 0.000 0.981 45 V HN 0.316 nan 8.190 nan 0.000 0.480 46 R N 2.711 123.258 120.500 0.079 0.000 2.397 46 R HA 0.502 4.842 4.340 0.001 0.000 0.241 46 R C 0.127 176.527 176.300 0.167 0.000 0.914 46 R CA 0.281 56.460 56.100 0.132 0.000 1.071 46 R CB 0.811 31.245 30.300 0.223 0.000 1.116 46 R HN 0.706 nan 8.270 nan 0.000 0.524 47 A N 0.954 123.840 122.820 0.110 0.000 2.520 47 A HA 0.712 5.033 4.320 0.001 0.000 0.298 47 A C -1.142 176.492 177.584 0.082 0.000 1.051 47 A CA -0.585 51.527 52.037 0.126 0.000 0.690 47 A CB 1.494 20.567 19.000 0.121 0.000 1.281 47 A HN 0.100 nan 8.150 nan 0.000 0.402 48 L N 1.395 122.680 121.223 0.103 0.000 2.381 48 L HA 0.635 4.976 4.340 0.001 0.000 0.268 48 L C -0.186 176.786 176.870 0.170 0.000 0.997 48 L CA -0.694 54.243 54.840 0.160 0.000 0.818 48 L CB 2.091 44.250 42.059 0.166 0.000 1.310 48 L HN 0.789 nan 8.230 nan 0.000 0.416 49 E N 2.943 123.258 120.200 0.191 0.000 2.195 49 E HA 0.611 4.962 4.350 0.001 0.000 0.271 49 E C -1.705 175.058 176.600 0.272 0.000 0.923 49 E CA -0.385 56.063 56.400 0.080 0.000 0.790 49 E CB 2.285 32.017 29.700 0.055 0.000 1.155 49 E HN 0.408 nan 8.360 nan 0.000 0.402 50 F N 0.330 120.315 119.950 0.059 0.000 2.779 50 F HA 0.538 5.065 4.527 0.001 0.000 0.316 50 F C -1.214 174.637 175.800 0.085 0.000 1.164 50 F CA -1.093 56.970 58.000 0.105 0.000 0.924 50 F CB 1.093 40.166 39.000 0.122 0.000 1.348 50 F HN 0.072 nan 8.300 nan 0.000 0.467 51 D N 1.153 121.732 120.400 0.298 0.000 2.457 51 D HA 0.613 5.254 4.640 0.001 0.000 0.240 51 D C -1.250 175.185 176.300 0.224 0.000 1.041 51 D CA -0.426 53.678 54.000 0.174 0.000 0.861 51 D CB 3.047 43.964 40.800 0.195 0.000 1.394 51 D HN 0.428 nan 8.370 nan 0.000 0.473 52 V N 1.283 121.279 119.914 0.136 0.000 2.588 52 V HA 0.500 4.621 4.120 0.001 0.000 0.304 52 V C 0.302 176.447 176.094 0.085 0.000 1.042 52 V CA -0.724 61.655 62.300 0.132 0.000 0.877 52 V CB 1.819 33.721 31.823 0.132 0.000 0.996 52 V HN 0.529 nan 8.190 nan 0.000 0.425 56 A N 0.787 123.625 122.820 0.031 0.000 1.972 56 A HA 0.028 4.349 4.320 0.001 0.000 0.219 56 A C 1.599 179.198 177.584 0.024 0.000 1.169 56 A CA 2.090 54.138 52.037 0.018 0.000 0.635 56 A CB -1.032 17.976 19.000 0.013 0.000 0.810 56 A HN 0.966 nan 8.150 nan 0.000 0.446 57 D N -1.781 118.643 120.400 0.039 0.000 2.336 57 D HA 0.293 4.934 4.640 0.001 0.000 0.228 57 D C 0.989 177.308 176.300 0.032 0.000 1.120 57 D CA 0.556 54.579 54.000 0.037 0.000 0.839 57 D CB -0.801 40.028 40.800 0.049 0.000 0.932 57 D HN 0.755 nan 8.370 nan 0.000 0.509 58 G N -0.193 108.624 108.800 0.027 0.000 2.160 58 G HA2 -0.234 3.726 3.960 0.001 0.000 0.244 58 G HA3 -0.234 3.726 3.960 0.001 0.000 0.244 58 G C -0.031 174.875 174.900 0.010 0.000 1.022 58 G CA 0.158 45.269 45.100 0.019 0.000 0.741 58 G HN 0.366 nan 8.290 nan 0.000 0.508 59 V N 1.275 121.193 119.914 0.007 0.000 2.383 59 V HA 0.438 4.559 4.120 0.001 0.000 0.275 59 V C -1.716 174.357 176.094 -0.034 0.000 1.036 59 V CA -1.781 60.495 62.300 -0.040 0.000 0.889 59 V CB 1.654 33.412 31.823 -0.109 0.000 0.985 59 V HN 0.140 nan 8.190 nan 0.000 0.459 60 P HA 0.252 nan 4.420 nan 0.000 0.276 60 P C -0.585 176.696 177.300 -0.032 0.000 1.253 60 P CA 0.112 63.210 63.100 -0.004 0.000 0.766 60 P CB 0.873 32.583 31.700 0.017 0.000 0.845 61 V N 1.618 121.539 119.914 0.011 0.000 2.960 61 V HA 0.569 4.690 4.120 0.001 0.000 0.315 61 V C -0.380 175.766 176.094 0.087 0.000 1.087 61 V CA -1.101 61.216 62.300 0.027 0.000 0.982 61 V CB 2.322 34.199 31.823 0.091 0.000 1.039 61 V HN 0.102 nan 8.190 nan 0.000 0.437 62 V N 2.501 122.477 119.914 0.102 0.000 2.304 62 V HA 0.651 4.771 4.120 0.001 0.000 0.262 62 V C 0.286 176.475 176.094 0.158 0.000 1.061 62 V CA 0.476 62.869 62.300 0.156 0.000 0.872 62 V CB 0.079 31.982 31.823 0.133 0.000 1.077 62 V HN 1.189 nan 8.190 nan 0.000 0.480 63 T N 1.681 116.325 114.554 0.150 0.000 2.942 63 T HA 0.334 4.685 4.350 0.001 0.000 0.327 63 T C 0.511 175.285 174.700 0.125 0.000 1.360 63 T CA -0.350 61.823 62.100 0.123 0.000 1.055 63 T CB 1.477 70.399 68.868 0.090 0.000 1.261 63 T HN 0.772 nan 8.240 nan 0.000 0.485 64 H N 3.673 122.767 119.070 0.040 0.000 2.389 64 H HA 0.246 4.802 4.556 0.001 0.000 0.299 64 H C 0.659 175.984 175.328 -0.005 0.000 1.081 64 H CA 1.931 57.996 56.048 0.028 0.000 1.345 64 H CB 0.214 29.992 29.762 0.027 0.000 1.393 64 H HN 0.401 nan 8.280 nan 0.000 0.520 65 N N -1.495 116.983 118.700 -0.370 0.000 2.380 65 N HA 0.083 4.823 4.740 0.001 0.000 0.290 65 N C 0.184 175.527 175.510 -0.277 0.000 1.236 65 N CA -0.411 52.299 53.050 -0.567 0.000 0.780 65 N CB 0.917 39.054 38.487 -0.583 0.000 1.438 65 N HN 0.377 nan 8.380 nan 0.000 0.491 66 H N -1.397 117.642 119.070 -0.052 0.000 2.559 66 H HA 0.233 4.789 4.556 0.001 0.000 0.273 66 H C -0.351 174.923 175.328 -0.091 0.000 1.000 66 H CA 0.855 56.886 56.048 -0.028 0.000 1.195 66 H CB -0.496 29.268 29.762 0.003 0.000 1.368 66 H HN 0.386 nan 8.280 nan 0.000 0.592 67 H N -0.512 118.557 119.070 -0.002 0.000 2.679 67 H HA 0.483 5.039 4.556 0.001 0.000 0.367 67 H C -0.627 174.684 175.328 -0.029 0.000 1.162 67 H CA -0.985 55.080 56.048 0.028 0.000 1.181 67 H CB 1.539 31.335 29.762 0.057 0.000 1.693 67 H HN 0.047 nan 8.280 nan 0.000 0.538 68 L N 1.665 122.950 121.223 0.103 0.000 2.305 68 L HA 0.540 4.881 4.340 0.001 0.000 0.281 68 L C 0.305 177.209 176.870 0.056 0.000 1.085 68 L CA -0.931 53.944 54.840 0.059 0.000 0.813 68 L CB 0.953 43.043 42.059 0.052 0.000 1.157 68 L HN 0.627 nan 8.230 nan 0.000 0.436 69 A N 2.510 125.339 122.820 0.015 0.000 2.309 69 A HA 0.294 4.614 4.320 0.001 0.000 0.298 69 A C 0.727 178.325 177.584 0.023 0.000 1.165 69 A CA -0.618 51.408 52.037 -0.018 0.000 0.821 69 A CB 0.390 19.312 19.000 -0.130 0.000 1.102 69 A HN 0.798 nan 8.150 nan 0.000 0.500 70 N N 1.342 120.064 118.700 0.038 0.000 2.289 70 N HA -0.069 4.671 4.740 0.001 0.000 0.184 70 N C 1.104 176.663 175.510 0.081 0.000 1.016 70 N CA 1.288 54.396 53.050 0.097 0.000 0.872 70 N CB -0.570 37.963 38.487 0.077 0.000 0.973 70 N HN 0.807 nan 8.380 nan 0.000 0.433 74 R N 1.510 121.998 120.500 -0.019 0.000 2.732 74 R HA 0.652 4.992 4.340 0.001 0.000 0.278 74 R C -0.112 176.138 176.300 -0.084 0.000 0.976 74 R CA -1.048 54.952 56.100 -0.167 0.000 0.963 74 R CB 1.135 31.162 30.300 -0.455 0.000 1.150 74 R HN 0.781 nan 8.270 nan 0.000 0.478 75 D N 0.296 120.663 120.400 -0.056 0.000 2.380 75 D HA 0.018 4.658 4.640 0.001 0.000 0.254 75 D C 1.156 177.419 176.300 -0.062 0.000 1.288 75 D CA -0.350 53.632 54.000 -0.030 0.000 1.008 75 D CB 0.093 40.902 40.800 0.015 0.000 1.099 75 D HN 0.517 nan 8.370 nan 0.000 0.537 76 G N -1.545 107.229 108.800 -0.044 0.000 2.509 76 G HA2 -0.207 3.754 3.960 0.001 0.000 0.218 76 G HA3 -0.207 3.754 3.960 0.001 0.000 0.218 76 G C 1.185 176.047 174.900 -0.064 0.000 1.124 76 G CA 0.408 45.474 45.100 -0.055 0.000 0.776 76 G HN 0.371 nan 8.290 nan 0.000 0.547 77 Q N -0.927 118.838 119.800 -0.058 0.000 2.408 77 Q HA 0.338 4.678 4.340 0.001 0.000 0.205 77 Q C 1.741 177.620 176.000 -0.201 0.000 0.919 77 Q CA 0.692 56.445 55.803 -0.083 0.000 0.932 77 Q CB 0.533 29.270 28.738 -0.001 0.000 1.058 77 Q HN 0.442 nan 8.270 nan 0.000 0.517 78 G N -0.600 108.068 108.800 -0.219 0.000 2.159 78 G HA2 -0.200 3.761 3.960 0.001 0.000 0.227 78 G HA3 -0.200 3.761 3.960 0.001 0.000 0.227 78 G C -0.263 174.368 174.900 -0.448 0.000 0.986 78 G CA -0.410 44.496 45.100 -0.324 0.000 0.651 78 G HN 0.327 nan 8.290 nan 0.000 0.523 79 H N -0.823 118.125 119.070 -0.203 0.000 2.472 79 H HA 0.449 5.005 4.556 0.001 0.000 0.335 79 H C 0.353 175.553 175.328 -0.214 0.000 1.136 79 H CA -0.812 55.114 56.048 -0.203 0.000 1.264 79 H CB 0.548 30.276 29.762 -0.058 0.000 1.486 79 H HN 0.303 nan 8.280 nan 0.000 0.517 80 W N 2.620 124.039 121.300 0.198 0.000 2.231 80 W HA 0.055 4.715 4.660 0.001 0.000 0.341 80 W C 0.543 177.117 176.519 0.091 0.000 1.298 80 W CA -0.288 57.132 57.345 0.124 0.000 1.266 80 W CB 0.246 29.772 29.460 0.110 0.000 1.172 80 W HN 0.233 nan 8.180 nan 0.000 0.568 81 L N 3.187 124.598 121.223 0.314 0.000 2.461 81 L HA 0.264 4.604 4.340 0.001 0.000 0.272 81 L C 0.877 177.852 176.870 0.174 0.000 1.197 81 L CA 0.080 55.033 54.840 0.188 0.000 0.836 81 L CB 0.004 42.150 42.059 0.144 0.000 1.105 81 L HN 0.527 nan 8.230 nan 0.000 0.477 82 T N -1.074 113.548 114.554 0.114 0.000 2.901 82 T HA 0.803 5.153 4.350 0.001 0.000 0.293 82 T C 0.002 174.738 174.700 0.060 0.000 1.084 82 T CA -0.111 62.040 62.100 0.084 0.000 1.008 82 T CB 2.061 70.972 68.868 0.071 0.000 1.170 82 T HN 1.137 nan 8.240 nan 0.000 0.509 83 G N 0.341 109.168 108.800 0.045 0.000 2.728 83 G HA2 0.381 4.342 3.960 0.001 0.000 0.294 83 G HA3 0.381 4.342 3.960 0.001 0.000 0.294 83 G C 0.103 175.026 174.900 0.039 0.000 1.342 83 G CA -0.227 44.895 45.100 0.037 0.000 0.866 83 G HN 1.865 nan 8.290 nan 0.000 0.534 84 A N -0.118 122.723 122.820 0.036 0.000 2.531 84 A HA 0.499 4.819 4.320 0.001 0.000 0.236 84 A C 0.762 178.384 177.584 0.064 0.000 1.062 84 A CA 1.062 53.123 52.037 0.040 0.000 0.760 84 A CB -0.013 19.010 19.000 0.039 0.000 0.995 84 A HN 0.765 nan 8.150 nan 0.000 0.501 85 E N 1.017 121.261 120.200 0.074 0.000 2.392 85 E HA 0.130 4.481 4.350 0.001 0.000 0.264 85 E C -0.153 176.571 176.600 0.207 0.000 1.024 85 E CA 0.109 56.584 56.400 0.125 0.000 0.903 85 E CB 0.551 30.322 29.700 0.117 0.000 0.963 85 E HN 0.543 nan 8.360 nan 0.000 0.432 86 R N 2.213 122.804 120.500 0.151 0.000 2.357 86 R HA 0.091 4.431 4.340 0.001 0.000 0.296 86 R C 0.014 176.309 176.300 -0.009 0.000 1.052 86 R CA -0.361 55.794 56.100 0.092 0.000 0.988 86 R CB 0.843 31.169 30.300 0.043 0.000 1.025 86 R HN 0.496 nan 8.270 nan 0.000 0.469 87 Q N 2.511 122.214 119.800 -0.162 0.000 2.295 87 Q HA 0.070 4.410 4.340 0.001 0.000 0.259 87 Q C 0.657 176.507 176.000 -0.251 0.000 0.976 87 Q CA -0.294 55.178 55.803 -0.551 0.000 0.923 87 Q CB 1.344 29.821 28.738 -0.435 0.000 1.185 87 Q HN 0.552 nan 8.270 nan 0.000 0.410 88 V N 4.098 123.882 119.914 -0.218 0.000 2.407 88 V HA -0.283 3.837 4.120 0.001 0.000 0.248 88 V C 1.943 178.008 176.094 -0.047 0.000 1.055 88 V CA 2.221 64.477 62.300 -0.074 0.000 1.049 88 V CB -0.794 31.018 31.823 -0.018 0.000 0.662 88 V HN 0.926 nan 8.190 nan 0.000 0.455 89 A N -1.095 121.683 122.820 -0.070 0.000 2.125 89 A HA -0.086 4.234 4.320 0.001 0.000 0.219 89 A C 1.349 178.912 177.584 -0.034 0.000 1.156 89 A CA 1.023 53.036 52.037 -0.040 0.000 0.671 89 A CB -0.203 18.768 19.000 -0.050 0.000 0.794 89 A HN 0.543 nan 8.150 nan 0.000 0.459 93 Y N 1.941 122.240 120.300 -0.003 0.000 2.224 93 Y HA 0.137 4.687 4.550 0.001 0.000 0.289 93 Y C 2.625 178.517 175.900 -0.013 0.000 1.146 93 Y CA 2.469 60.569 58.100 0.000 0.000 1.182 93 Y CB -0.886 37.578 38.460 0.008 0.000 0.983 93 Y HN 0.930 nan 8.280 nan 0.000 0.524 94 A N 0.158 122.879 122.820 -0.165 0.000 1.902 94 A HA -0.221 4.100 4.320 0.001 0.000 0.217 94 A C 2.089 179.535 177.584 -0.229 0.000 1.181 94 A CA 1.952 53.847 52.037 -0.238 0.000 0.623 94 A CB -0.700 18.240 19.000 -0.100 0.000 0.818 94 A HN 0.625 nan 8.150 nan 0.000 0.443 95 E N -0.381 119.733 120.200 -0.143 0.000 2.110 95 E HA -0.126 4.224 4.350 0.001 0.000 0.193 95 E C 1.827 178.350 176.600 -0.129 0.000 0.988 95 E CA 1.202 57.538 56.400 -0.107 0.000 0.804 95 E CB -0.264 29.402 29.700 -0.057 0.000 0.745 95 E HN 0.708 nan 8.360 nan 0.000 0.458 96 I N 0.595 121.071 120.570 -0.157 0.000 2.252 96 I HA -0.233 3.937 4.170 0.001 0.000 0.245 96 I C 2.614 178.610 176.117 -0.201 0.000 1.102 96 I CA 0.875 62.097 61.300 -0.131 0.000 1.385 96 I CB -0.133 37.837 38.000 -0.049 0.000 1.064 96 I HN -0.009 nan 8.210 nan 0.000 0.414 97 R N 1.086 121.330 120.500 -0.426 0.000 2.189 97 R HA -0.107 4.233 4.340 0.001 0.000 0.223 97 R C 2.149 178.286 176.300 -0.272 0.000 1.092 97 R CA 1.113 56.942 56.100 -0.452 0.000 0.989 97 R CB -0.107 29.732 30.300 -0.768 0.000 0.876 97 R HN 0.357 nan 8.270 nan 0.000 0.457 98 A N 0.499 123.196 122.820 -0.206 0.000 2.168 98 A HA 0.071 4.392 4.320 0.001 0.000 0.215 98 A C 0.799 178.328 177.584 -0.091 0.000 1.152 98 A CA 0.474 52.428 52.037 -0.137 0.000 0.716 98 A CB -0.095 18.839 19.000 -0.110 0.000 0.794 98 A HN 0.183 nan 8.150 nan 0.000 0.465 99 L N -0.738 120.440 121.223 -0.074 0.000 2.387 99 L HA 0.411 4.751 4.340 0.001 0.000 0.266 99 L C -0.401 176.451 176.870 -0.031 0.000 1.059 99 L CA -0.869 53.944 54.840 -0.045 0.000 0.801 99 L CB 0.723 42.768 42.059 -0.022 0.000 1.223 99 L HN 0.033 nan 8.230 nan 0.000 0.456 100 D N 0.460 120.829 120.400 -0.051 0.000 2.344 100 D HA 0.310 4.951 4.640 0.001 0.000 0.239 100 D C -0.057 176.209 176.300 -0.057 0.000 1.064 100 D CA -0.292 53.666 54.000 -0.071 0.000 0.829 100 D CB 2.135 42.852 40.800 -0.139 0.000 1.129 100 D HN 0.276 nan 8.370 nan 0.000 0.506 101 V N 1.893 121.783 119.914 -0.040 0.000 3.006 101 V HA 0.488 4.608 4.120 0.001 0.000 0.357 101 V C 1.260 177.309 176.094 -0.075 0.000 1.377 101 V CA 0.150 62.440 62.300 -0.016 0.000 1.198 101 V CB 0.582 32.412 31.823 0.012 0.000 1.216 101 V HN 0.471 nan 8.190 nan 0.000 0.520 102 G N 0.141 108.847 108.800 -0.158 0.000 2.848 102 G HA2 0.520 4.481 3.960 0.001 0.000 0.208 102 G HA3 0.520 4.481 3.960 0.001 0.000 0.208 102 G C 0.558 175.252 174.900 -0.343 0.000 1.152 102 G CA 0.676 45.631 45.100 -0.242 0.000 0.789 102 G HN 1.120 nan 8.290 nan 0.000 0.531 103 G N -1.183 107.452 108.800 -0.275 0.000 2.548 103 G HA2 0.522 4.482 3.960 0.001 0.000 0.301 103 G HA3 0.522 4.482 3.960 0.001 0.000 0.301 103 G C -1.698 173.369 174.900 0.278 0.000 1.349 103 G CA -0.922 44.066 45.100 -0.187 0.000 0.792 103 G HN 0.134 nan 8.290 nan 0.000 0.481 104 L N 0.341 121.835 121.223 0.452 0.000 2.333 104 L HA 0.438 4.778 4.340 0.001 0.000 0.269 104 L C -0.848 176.136 176.870 0.190 0.000 1.010 104 L CA -0.996 54.045 54.840 0.335 0.000 0.818 104 L CB 2.169 44.396 42.059 0.279 0.000 1.306 104 L HN 0.482 nan 8.230 nan 0.000 0.430 105 D N 1.301 121.365 120.400 -0.559 0.000 2.344 105 D HA 0.098 4.738 4.640 0.001 0.000 0.253 105 D C 1.045 177.160 176.300 -0.309 0.000 1.255 105 D CA 0.017 53.475 54.000 -0.904 0.000 0.894 105 D CB 1.771 41.612 40.800 -1.600 0.000 1.067 105 D HN 0.672 nan 8.370 nan 0.000 0.492 106 G N 3.742 112.460 108.800 -0.138 0.000 2.625 106 G HA2 -0.193 3.768 3.960 0.001 0.000 0.214 106 G HA3 -0.193 3.768 3.960 0.001 0.000 0.214 106 G C 1.381 176.234 174.900 -0.077 0.000 1.132 106 G CA 0.045 45.108 45.100 -0.061 0.000 0.782 106 G HN 0.480 nan 8.290 nan 0.000 0.538 107 R N 0.101 120.527 120.500 -0.124 0.000 2.275 107 R HA 0.081 4.421 4.340 0.001 0.000 0.199 107 R C 1.170 177.421 176.300 -0.082 0.000 0.989 107 R CA 0.832 56.877 56.100 -0.092 0.000 1.016 107 R CB -0.006 30.236 30.300 -0.097 0.000 0.918 107 R HN 0.413 nan 8.270 nan 0.000 0.473 108 T N -3.518 110.980 114.554 -0.094 0.000 2.944 108 T HA 0.223 4.573 4.350 0.001 0.000 0.284 108 T C 1.503 176.199 174.700 -0.006 0.000 1.010 108 T CA -0.926 61.141 62.100 -0.054 0.000 1.025 108 T CB 1.925 70.751 68.868 -0.071 0.000 1.079 108 T HN -0.244 nan 8.240 nan 0.000 0.516 109 V N 0.699 120.624 119.914 0.019 0.000 2.287 109 V HA -0.155 3.966 4.120 0.001 0.000 0.248 109 V C 2.126 178.255 176.094 0.059 0.000 1.053 109 V CA 2.041 64.357 62.300 0.028 0.000 1.027 109 V CB -1.227 30.620 31.823 0.041 0.000 0.646 109 V HN 0.926 nan 8.190 nan 0.000 0.447 110 Y N 1.488 121.780 120.300 -0.014 0.000 2.200 110 Y HA -0.082 4.468 4.550 0.001 0.000 0.290 110 Y C 2.373 178.306 175.900 0.055 0.000 1.137 110 Y CA 1.680 59.803 58.100 0.038 0.000 1.163 110 Y CB -0.712 37.796 38.460 0.079 0.000 0.988 110 Y HN 0.218 nan 8.280 nan 0.000 0.518 111 G N -0.097 108.811 108.800 0.180 0.000 2.418 111 G HA2 -0.252 3.708 3.960 0.001 0.000 0.217 111 G HA3 -0.252 3.708 3.960 0.001 0.000 0.217 111 G C 1.722 176.630 174.900 0.013 0.000 1.158 111 G CA 0.745 45.909 45.100 0.107 0.000 0.771 111 G HN 0.333 nan 8.290 nan 0.000 0.545 112 R N -0.079 120.396 120.500 -0.041 0.000 2.189 112 R HA 0.036 4.376 4.340 0.001 0.000 0.223 112 R C 2.720 178.911 176.300 -0.181 0.000 1.092 112 R CA 0.654 56.705 56.100 -0.081 0.000 0.989 112 R CB -0.172 30.087 30.300 -0.068 0.000 0.876 112 R HN 0.311 nan 8.270 nan 0.000 0.457 113 R N -0.392 119.903 120.500 -0.342 0.000 2.115 113 R HA -0.068 4.272 4.340 0.001 0.000 0.230 113 R C 0.105 175.862 176.300 -0.906 0.000 1.111 113 R CA 0.962 56.627 56.100 -0.726 0.000 0.976 113 R CB 0.120 29.720 30.300 -1.167 0.000 0.870 113 R HN 0.068 nan 8.270 nan 0.000 0.445 114 F N 0.288 120.206 119.950 -0.055 0.000 2.523 114 F HA 0.305 4.833 4.527 0.001 0.000 0.322 114 F C -1.762 174.051 175.800 0.021 0.000 1.361 114 F CA -2.532 55.465 58.000 -0.005 0.000 1.151 114 F CB 1.468 40.419 39.000 -0.083 0.000 1.391 114 F HN -0.141 nan 8.300 nan 0.000 0.566 115 P HA -0.026 nan 4.420 nan 0.000 0.233 115 P C 0.312 177.670 177.300 0.096 0.000 1.167 115 P CA 1.052 64.201 63.100 0.081 0.000 0.770 115 P CB 0.496 32.214 31.700 0.028 0.000 0.837 116 D N -1.132 119.344 120.400 0.128 0.000 2.369 116 D HA 0.029 4.670 4.640 0.001 0.000 0.211 116 D C 0.849 177.197 176.300 0.080 0.000 1.077 116 D CA 0.133 54.194 54.000 0.102 0.000 0.842 116 D CB -0.093 40.778 40.800 0.118 0.000 0.947 116 D HN 0.269 nan 8.370 nan 0.000 0.509 117 Q N 1.061 120.919 119.800 0.096 0.000 2.313 117 Q HA 0.359 4.699 4.340 0.001 0.000 0.266 117 Q C -0.134 175.898 176.000 0.054 0.000 0.989 117 Q CA -0.446 55.378 55.803 0.035 0.000 0.890 117 Q CB 0.935 29.701 28.738 0.047 0.000 1.200 117 Q HN 0.097 nan 8.270 nan 0.000 0.396 118 A N 3.881 126.694 122.820 -0.012 0.000 2.507 118 A HA 0.071 4.392 4.320 0.001 0.000 0.235 118 A C -0.818 176.822 177.584 0.095 0.000 1.070 118 A CA 0.162 52.211 52.037 0.021 0.000 0.768 118 A CB 0.039 19.001 19.000 -0.062 0.000 1.011 118 A HN 0.737 nan 8.150 nan 0.000 0.502 119 F N 2.763 122.714 119.950 0.001 0.000 2.366 119 F HA 0.548 5.075 4.527 0.001 0.000 0.366 119 F C -0.855 174.952 175.800 0.012 0.000 1.096 119 F CA -0.757 57.264 58.000 0.034 0.000 1.060 119 F CB 0.634 39.674 39.000 0.066 0.000 1.282 119 F HN 0.368 nan 8.300 nan 0.000 0.450 120 L N 3.555 124.566 121.223 -0.353 0.000 2.365 120 L HA 0.685 5.025 4.340 0.001 0.000 0.267 120 L C 0.041 176.677 176.870 -0.389 0.000 1.033 120 L CA -0.417 54.273 54.840 -0.250 0.000 0.802 120 L CB 2.087 44.041 42.059 -0.176 0.000 1.267 120 L HN 0.442 nan 8.230 nan 0.000 0.457 121 T N -0.265 114.170 114.554 -0.198 0.000 2.912 121 T HA 0.577 4.927 4.350 0.001 0.000 0.299 121 T C 0.215 174.851 174.700 -0.106 0.000 1.052 121 T CA -0.161 61.840 62.100 -0.166 0.000 0.996 121 T CB 1.665 70.484 68.868 -0.081 0.000 1.070 121 T HN 0.926 nan 8.240 nan 0.000 0.465 122 G N 2.235 110.978 108.800 -0.096 0.000 2.142 122 G HA2 -0.161 3.799 3.960 0.001 0.000 0.225 122 G HA3 -0.161 3.799 3.960 0.001 0.000 0.225 122 G C -0.181 174.708 174.900 -0.019 0.000 1.015 122 G CA -0.582 44.493 45.100 -0.042 0.000 0.716 122 G HN 0.594 nan 8.290 nan 0.000 0.508 123 I N 1.810 122.343 120.570 -0.062 0.000 2.354 123 I HA 0.449 4.620 4.170 0.001 0.000 0.292 123 I C 0.666 176.760 176.117 -0.038 0.000 0.989 123 I CA -1.259 59.984 61.300 -0.095 0.000 1.188 123 I CB 0.468 38.386 38.000 -0.136 0.000 1.342 123 I HN 0.444 nan 8.210 nan 0.000 0.457 124 H N 3.663 122.714 119.070 -0.032 0.000 2.651 124 H HA 0.666 5.223 4.556 0.001 0.000 0.353 124 H C -0.486 174.859 175.328 0.029 0.000 1.178 124 H CA -1.186 54.852 56.048 -0.018 0.000 1.224 124 H CB 0.833 30.576 29.762 -0.032 0.000 1.702 124 H HN 0.201 nan 8.280 nan 0.000 0.550 125 V N 3.680 123.702 119.914 0.179 0.000 2.493 125 V HA 0.092 4.212 4.120 0.001 0.000 0.292 125 V C -1.829 174.440 176.094 0.291 0.000 1.016 125 V CA -0.775 61.633 62.300 0.180 0.000 1.097 125 V CB -0.027 31.914 31.823 0.196 0.000 0.947 125 V HN 0.777 nan 8.190 nan 0.000 0.479 126 P HA 0.375 nan 4.420 nan 0.000 0.284 126 P C -0.588 176.748 177.300 0.061 0.000 1.258 126 P CA -0.860 62.319 63.100 0.131 0.000 0.824 126 P CB 1.034 32.749 31.700 0.026 0.000 1.038 127 R N 0.937 121.402 120.500 -0.059 0.000 2.641 127 R HA 0.099 4.440 4.340 0.001 0.000 0.269 127 R C 1.463 177.684 176.300 -0.131 0.000 1.074 127 R CA -0.684 55.292 56.100 -0.206 0.000 1.133 127 R CB -0.048 30.074 30.300 -0.296 0.000 1.029 127 R HN 0.381 nan 8.270 nan 0.000 0.488 128 L N 2.905 124.065 121.223 -0.105 0.000 2.042 128 L HA -0.110 4.231 4.340 0.001 0.000 0.210 128 L C 1.990 178.764 176.870 -0.159 0.000 1.076 128 L CA 2.443 57.225 54.840 -0.097 0.000 0.749 128 L CB -0.978 41.080 42.059 -0.002 0.000 0.893 128 L HN 0.885 nan 8.230 nan 0.000 0.432 129 G N -1.170 107.562 108.800 -0.113 0.000 2.442 129 G HA2 -0.278 3.683 3.960 0.001 0.000 0.219 129 G HA3 -0.278 3.683 3.960 0.001 0.000 0.219 129 G C 1.441 176.106 174.900 -0.392 0.000 1.141 129 G CA 0.914 45.929 45.100 -0.141 0.000 0.763 129 G HN 0.572 nan 8.290 nan 0.000 0.554 130 E N -0.421 119.637 120.200 -0.237 0.000 2.072 130 E HA -0.073 4.278 4.350 0.001 0.000 0.191 130 E C 2.366 178.798 176.600 -0.279 0.000 0.985 130 E CA 0.722 56.992 56.400 -0.216 0.000 0.801 130 E CB -0.169 29.473 29.700 -0.097 0.000 0.750 130 E HN 0.357 nan 8.360 nan 0.000 0.452 131 L N 0.955 121.990 121.223 -0.313 0.000 2.046 131 L HA -0.142 4.198 4.340 0.001 0.000 0.208 131 L C 1.955 178.555 176.870 -0.449 0.000 1.077 131 L CA 1.542 56.132 54.840 -0.418 0.000 0.747 131 L CB -0.235 41.441 42.059 -0.640 0.000 0.896 131 L HN 0.106 nan 8.230 nan 0.000 0.432 132 L N -0.724 120.210 121.223 -0.482 0.000 2.093 132 L HA -0.162 4.178 4.340 0.001 0.000 0.208 132 L C 2.299 178.845 176.870 -0.540 0.000 1.085 132 L CA 1.276 55.845 54.840 -0.453 0.000 0.755 132 L CB -0.794 41.053 42.059 -0.354 0.000 0.904 132 L HN 0.314 nan 8.230 nan 0.000 0.435 133 D N 0.542 120.443 120.400 -0.832 0.000 2.104 133 D HA -0.218 4.422 4.640 0.001 0.000 0.194 133 D C 2.096 178.285 176.300 -0.185 0.000 0.994 133 D CA 1.169 54.863 54.000 -0.510 0.000 0.830 133 D CB 0.013 40.562 40.800 -0.418 0.000 0.959 133 D HN 0.113 nan 8.370 nan 0.000 0.452 134 L N 0.183 121.304 121.223 -0.170 0.000 2.012 134 L HA -0.173 4.167 4.340 0.001 0.000 0.210 134 L C 2.419 179.346 176.870 0.095 0.000 1.073 134 L CA 1.788 56.610 54.840 -0.030 0.000 0.748 134 L CB -0.814 41.229 42.059 -0.026 0.000 0.891 134 L HN 0.185 nan 8.230 nan 0.000 0.431 135 C N -0.405 118.879 119.300 -0.026 0.000 2.446 135 C HA -0.057 4.404 4.460 0.001 0.000 0.277 135 C C 3.004 178.054 174.990 0.099 0.000 1.275 135 C CA 0.599 59.621 59.018 0.007 0.000 1.727 135 C CB -1.643 26.003 27.740 -0.156 0.000 2.010 135 C HN 0.732 nan 8.230 nan 0.000 0.486 136 A N 0.780 123.617 122.820 0.029 0.000 1.972 136 A HA 0.052 4.372 4.320 0.001 0.000 0.219 136 A C 2.363 179.988 177.584 0.068 0.000 1.169 136 A CA 1.897 53.967 52.037 0.055 0.000 0.635 136 A CB -1.118 17.933 19.000 0.085 0.000 0.810 136 A HN 0.579 nan 8.150 nan 0.000 0.446 137 G N -1.906 106.924 108.800 0.051 0.000 2.479 137 G HA2 -0.191 3.769 3.960 0.001 0.000 0.220 137 G HA3 -0.191 3.769 3.960 0.001 0.000 0.220 137 G C 1.194 176.038 174.900 -0.093 0.000 1.115 137 G CA 1.013 46.090 45.100 -0.040 0.000 0.757 137 G HN 0.613 nan 8.290 nan 0.000 0.560 138 Y N 0.856 121.137 120.300 -0.033 0.000 2.546 138 Y HA 0.263 4.814 4.550 0.001 0.000 0.287 138 Y C 2.279 178.165 175.900 -0.023 0.000 1.158 138 Y CA -0.038 58.046 58.100 -0.027 0.000 1.307 138 Y CB -0.074 38.367 38.460 -0.033 0.000 1.036 138 Y HN 0.353 nan 8.280 nan 0.000 0.532 139 G N 0.721 109.579 108.800 0.097 0.000 2.596 139 G HA2 -0.433 3.527 3.960 0.001 0.000 0.304 139 G HA3 -0.433 3.527 3.960 0.001 0.000 0.304 139 G C 0.851 175.776 174.900 0.042 0.000 1.189 139 G CA 0.729 45.859 45.100 0.050 0.000 0.986 139 G HN 0.294 nan 8.290 nan 0.000 0.548 140 D N 1.067 121.488 120.400 0.035 0.000 2.310 140 D HA 0.017 4.657 4.640 0.001 0.000 0.212 140 D C 2.366 178.685 176.300 0.031 0.000 0.965 140 D CA 1.254 55.269 54.000 0.025 0.000 0.879 140 D CB -0.025 40.791 40.800 0.028 0.000 0.921 140 D HN 0.412 nan 8.370 nan 0.000 0.510 141 Q N 0.055 119.893 119.800 0.065 0.000 2.280 141 Q HA 0.261 4.602 4.340 0.001 0.000 0.202 141 Q C 0.232 176.248 176.000 0.026 0.000 0.903 141 Q CA -0.163 55.682 55.803 0.071 0.000 0.948 141 Q CB 0.022 28.837 28.738 0.128 0.000 1.058 141 Q HN 0.112 nan 8.270 nan 0.000 0.493 142 A N 3.682 126.506 122.820 0.007 0.000 2.540 142 A HA 0.278 4.598 4.320 0.001 0.000 0.239 142 A C -1.960 175.517 177.584 -0.178 0.000 1.061 142 A CA -0.718 51.276 52.037 -0.072 0.000 0.758 142 A CB -0.213 18.751 19.000 -0.060 0.000 0.991 142 A HN 0.013 nan 8.150 nan 0.000 0.502 143 P HA 0.216 nan 4.420 nan 0.000 0.276 143 P C -0.932 176.241 177.300 -0.212 0.000 1.252 143 P CA -0.103 62.912 63.100 -0.142 0.000 0.802 143 P CB 0.338 31.971 31.700 -0.112 0.000 1.035 144 Y N -0.200 120.097 120.300 -0.005 0.000 2.336 144 Y HA 0.263 4.814 4.550 0.001 0.000 0.331 144 Y C 0.771 176.675 175.900 0.007 0.000 1.211 144 Y CA 0.260 58.364 58.100 0.005 0.000 1.346 144 Y CB 0.305 38.770 38.460 0.009 0.000 1.271 144 Y HN 0.036 nan 8.280 nan 0.000 0.538 145 L N 4.654 125.946 121.223 0.115 0.000 2.349 145 L HA 0.361 4.702 4.340 0.001 0.000 0.278 145 L C -1.152 175.689 176.870 -0.048 0.000 0.996 145 L CA -0.898 54.000 54.840 0.096 0.000 0.825 145 L CB 1.560 43.722 42.059 0.172 0.000 1.243 145 L HN 0.401 nan 8.230 nan 0.000 0.412 146 L N 5.061 126.176 121.223 -0.179 0.000 2.314 146 L HA 0.397 4.737 4.340 0.001 0.000 0.275 146 L C -0.520 176.010 176.870 -0.568 0.000 1.068 146 L CA 0.018 54.642 54.840 -0.360 0.000 0.894 146 L CB 0.975 42.773 42.059 -0.434 0.000 1.275 146 L HN 0.512 nan 8.230 nan 0.000 0.432 147 L N 4.400 125.317 121.223 -0.511 0.000 2.282 147 L HA 0.355 4.695 4.340 0.001 0.000 0.287 147 L C 0.203 176.893 176.870 -0.299 0.000 1.075 147 L CA -0.208 54.207 54.840 -0.708 0.000 0.839 147 L CB 0.574 42.393 42.059 -0.401 0.000 1.219 147 L HN 0.606 nan 8.230 nan 0.000 0.434 148 E N 4.973 125.018 120.200 -0.259 0.000 2.129 148 E HA 0.187 4.538 4.350 0.001 0.000 0.283 148 E C -1.020 175.559 176.600 -0.035 0.000 1.080 148 E CA -0.772 55.613 56.400 -0.025 0.000 0.867 148 E CB 0.742 30.480 29.700 0.064 0.000 1.056 148 E HN 0.553 nan 8.360 nan 0.000 0.404 149 L N 5.006 126.212 121.223 -0.028 0.000 2.369 149 L HA 0.175 4.515 4.340 0.001 0.000 0.279 149 L C 0.089 176.980 176.870 0.035 0.000 1.108 149 L CA 0.178 55.021 54.840 0.006 0.000 0.852 149 L CB 0.520 42.578 42.059 -0.002 0.000 1.169 149 L HN 0.312 nan 8.230 nan 0.000 0.452 150 K N 2.751 123.185 120.400 0.057 0.000 2.354 150 K HA 0.352 4.673 4.320 0.001 0.000 0.257 150 K C -0.262 176.395 176.600 0.095 0.000 1.062 150 K CA -0.280 56.054 56.287 0.079 0.000 0.971 150 K CB 0.590 33.117 32.500 0.045 0.000 1.305 150 K HN 0.618 nan 8.250 nan 0.000 0.449 151 S N 2.004 117.762 115.700 0.097 0.000 2.603 151 S HA 0.232 4.702 4.470 0.001 0.000 0.268 151 S C -0.171 174.482 174.600 0.087 0.000 1.317 151 S CA -0.860 57.385 58.200 0.075 0.000 1.012 151 S CB 1.098 64.330 63.200 0.053 0.000 0.926 151 S HN 0.575 nan 8.310 nan 0.000 0.539 152 D N 1.159 121.553 120.400 -0.009 0.000 2.280 152 D HA 0.346 4.987 4.640 0.001 0.000 0.236 152 D C -1.517 174.666 176.300 -0.196 0.000 1.082 152 D CA -2.390 51.490 54.000 -0.199 0.000 0.834 152 D CB 1.556 42.266 40.800 -0.148 0.000 1.100 152 D HN 0.222 nan 8.370 nan 0.000 0.486 153 P HA -0.081 nan 4.420 nan 0.000 0.223 153 P C 0.953 178.159 177.300 -0.157 0.000 1.144 153 P CA 0.537 63.535 63.100 -0.171 0.000 0.783 153 P CB 0.145 31.746 31.700 -0.164 0.000 0.771 154 A N -0.701 122.026 122.820 -0.155 0.000 2.070 154 A HA -0.049 4.272 4.320 0.001 0.000 0.220 154 A C 1.479 179.005 177.584 -0.095 0.000 1.159 154 A CA 0.838 52.809 52.037 -0.110 0.000 0.656 154 A CB -0.880 18.070 19.000 -0.083 0.000 0.800 154 A HN 0.170 nan 8.150 nan 0.000 0.453 158 D N 1.310 121.592 120.400 -0.196 0.000 2.557 158 D HA 0.100 4.740 4.640 0.001 0.000 0.236 158 D C 1.090 177.337 176.300 -0.089 0.000 1.154 158 D CA -0.156 53.756 54.000 -0.147 0.000 0.985 158 D CB 0.099 40.865 40.800 -0.056 0.000 1.010 158 D HN 0.272 nan 8.370 nan 0.000 0.516 159 H N 1.488 120.587 119.070 0.049 0.000 2.387 159 H HA -0.111 4.445 4.556 0.000 0.000 0.299 159 H C 1.817 177.163 175.328 0.030 0.000 1.099 159 H CA 1.393 57.466 56.048 0.040 0.000 1.315 159 H CB -0.191 29.595 29.762 0.040 0.000 1.380 159 H HN 0.465 nan 8.280 nan 0.000 0.513 160 A N 1.363 124.254 122.820 0.118 0.000 1.877 160 A HA -0.101 4.219 4.320 0.001 0.000 0.216 160 A C 2.749 180.364 177.584 0.052 0.000 1.186 160 A CA 1.989 54.069 52.037 0.072 0.000 0.620 160 A CB -0.938 18.091 19.000 0.048 0.000 0.822 160 A HN 0.443 nan 8.150 nan 0.000 0.443 161 A N -0.243 122.599 122.820 0.036 0.000 1.902 161 A HA -0.183 4.137 4.320 0.001 0.000 0.217 161 A C 2.236 179.841 177.584 0.036 0.000 1.181 161 A CA 1.656 53.709 52.037 0.026 0.000 0.623 161 A CB -0.469 18.537 19.000 0.010 0.000 0.818 161 A HN 0.567 nan 8.150 nan 0.000 0.443 162 R N -0.539 119.993 120.500 0.053 0.000 2.081 162 R HA -0.057 4.284 4.340 0.001 0.000 0.235 162 R C 2.445 178.778 176.300 0.056 0.000 1.131 162 R CA 1.223 57.359 56.100 0.060 0.000 0.960 162 R CB -0.454 29.901 30.300 0.092 0.000 0.856 162 R HN 0.509 nan 8.270 nan 0.000 0.436 163 A N 1.202 124.059 122.820 0.063 0.000 1.930 163 A HA -0.110 4.210 4.320 0.001 0.000 0.217 163 A C 0.872 178.480 177.584 0.039 0.000 1.175 163 A CA 0.817 52.884 52.037 0.050 0.000 0.627 163 A CB -0.195 18.837 19.000 0.052 0.000 0.815 163 A HN 0.292 nan 8.150 nan 0.000 0.443 167 A N 0.524 123.361 122.820 0.027 0.000 1.933 167 A HA 0.078 4.399 4.320 0.001 0.000 0.218 167 A C 2.191 179.790 177.584 0.025 0.000 1.175 167 A CA 2.669 54.721 52.037 0.025 0.000 0.628 167 A CB -0.540 18.474 19.000 0.023 0.000 0.814 167 A HN 0.939 nan 8.150 nan 0.000 0.444 168 A N -0.555 122.280 122.820 0.025 0.000 1.898 168 A HA 0.023 4.343 4.320 0.001 0.000 0.216 168 A C 2.223 179.826 177.584 0.032 0.000 1.181 168 A CA 1.700 53.751 52.037 0.025 0.000 0.620 168 A CB -0.937 18.076 19.000 0.022 0.000 0.819 168 A HN 0.366 nan 8.150 nan 0.000 0.442 169 V N 0.192 120.128 119.914 0.037 0.000 2.287 169 V HA -0.270 3.850 4.120 0.001 0.000 0.248 169 V C 2.576 178.701 176.094 0.051 0.000 1.053 169 V CA 2.035 64.364 62.300 0.048 0.000 1.027 169 V CB -0.768 31.082 31.823 0.045 0.000 0.646 169 V HN 0.567 nan 8.190 nan 0.000 0.447 170 L N -0.065 121.183 121.223 0.041 0.000 2.083 170 L HA -0.146 4.195 4.340 0.001 0.000 0.209 170 L C 2.727 179.620 176.870 0.039 0.000 1.083 170 L CA 1.425 56.289 54.840 0.041 0.000 0.752 170 L CB -0.798 41.281 42.059 0.033 0.000 0.899 170 L HN 0.364 nan 8.230 nan 0.000 0.433 171 A N -0.064 122.775 122.820 0.032 0.000 1.908 171 A HA -0.252 4.068 4.320 0.001 0.000 0.218 171 A C 1.936 179.539 177.584 0.032 0.000 1.181 171 A CA 2.116 54.165 52.037 0.021 0.000 0.627 171 A CB -0.507 18.501 19.000 0.014 0.000 0.818 171 A HN 0.348 nan 8.150 nan 0.000 0.445 172 D N -0.366 120.073 120.400 0.065 0.000 2.097 172 D HA -0.092 4.548 4.640 0.001 0.000 0.197 172 D C 2.124 178.531 176.300 0.178 0.000 0.984 172 D CA 1.439 55.520 54.000 0.135 0.000 0.826 172 D CB -0.510 40.368 40.800 0.130 0.000 0.973 172 D HN 0.191 nan 8.370 nan 0.000 0.460 173 V N 1.233 121.219 119.914 0.120 0.000 2.332 173 V HA -0.255 3.865 4.120 0.001 0.000 0.248 173 V C 2.482 178.630 176.094 0.090 0.000 1.055 173 V CA 1.676 64.044 62.300 0.113 0.000 1.038 173 V CB -0.366 31.505 31.823 0.080 0.000 0.651 173 V HN 0.165 nan 8.190 nan 0.000 0.450 174 R N -0.436 120.094 120.500 0.049 0.000 2.075 174 R HA -0.134 4.207 4.340 0.001 0.000 0.232 174 R C 2.531 178.809 176.300 -0.037 0.000 1.126 174 R CA 1.474 57.581 56.100 0.013 0.000 0.963 174 R CB -0.427 29.875 30.300 0.005 0.000 0.858 174 R HN 0.432 nan 8.270 nan 0.000 0.435 175 R N 0.302 120.749 120.500 -0.088 0.000 2.103 175 R HA -0.181 4.160 4.340 0.001 0.000 0.242 175 R C 0.872 176.899 176.300 -0.455 0.000 1.142 175 R CA 1.658 57.586 56.100 -0.287 0.000 0.960 175 R CB -0.074 29.993 30.300 -0.387 0.000 0.858 175 R HN 0.254 nan 8.270 nan 0.000 0.439 176 Y N 0.522 120.815 120.300 -0.010 0.000 2.493 176 Y HA 0.276 4.827 4.550 0.001 0.000 0.275 176 Y C 0.278 176.171 175.900 -0.011 0.000 1.183 176 Y CA -0.279 57.813 58.100 -0.014 0.000 1.258 176 Y CB 0.107 38.554 38.460 -0.022 0.000 1.108 176 Y HN 0.035 nan 8.280 nan 0.000 0.521 180 P HA 0.005 nan 4.420 nan 0.000 0.234 180 P C 0.645 177.959 177.300 0.023 0.000 1.167 180 P CA 0.926 64.053 63.100 0.044 0.000 0.763 180 P CB 0.263 31.974 31.700 0.019 0.000 0.835 181 R N -2.208 118.279 120.500 -0.023 0.000 2.476 181 R HA 0.252 4.592 4.340 0.001 0.000 0.276 181 R C 0.154 176.471 176.300 0.029 0.000 0.941 181 R CA 0.376 56.422 56.100 -0.090 0.000 1.088 181 R CB -0.058 30.113 30.300 -0.214 0.000 1.216 181 R HN 0.119 nan 8.270 nan 0.000 0.533 182 T N 1.221 115.805 114.554 0.051 0.000 2.795 182 T HA 0.510 4.861 4.350 0.001 0.000 0.282 182 T C 0.197 174.916 174.700 0.032 0.000 0.980 182 T CA -0.273 61.854 62.100 0.045 0.000 1.012 182 T CB 2.412 71.308 68.868 0.047 0.000 0.936 182 T HN -0.276 nan 8.240 nan 0.000 0.457 186 S N 3.300 118.721 115.700 -0.465 0.000 2.578 186 S HA 0.274 4.745 4.470 0.001 0.000 0.272 186 S C -0.507 173.975 174.600 -0.196 0.000 1.145 186 S CA -0.574 57.445 58.200 -0.301 0.000 0.835 186 S CB 0.452 63.583 63.200 -0.114 0.000 1.104 186 S HN 0.422 nan 8.310 nan 0.000 0.458 187 F N 1.336 121.268 119.950 -0.030 0.000 2.456 187 F HA 0.207 4.734 4.527 0.001 0.000 0.298 187 F C 1.453 177.335 175.800 0.137 0.000 1.104 187 F CA 0.492 58.556 58.000 0.106 0.000 1.435 187 F CB 0.259 39.285 39.000 0.043 0.000 1.078 187 F HN 0.474 nan 8.300 nan 0.000 0.546 188 D N -0.516 120.043 120.400 0.265 0.000 2.453 188 D HA -0.054 4.586 4.640 0.001 0.000 0.223 188 D C 0.558 176.996 176.300 0.230 0.000 1.183 188 D CA -0.092 54.018 54.000 0.183 0.000 0.933 188 D CB 0.052 40.919 40.800 0.112 0.000 1.038 188 D HN 0.071 nan 8.370 nan 0.000 0.513 189 W N 2.893 124.177 121.300 -0.027 0.000 2.402 189 W HA -0.015 4.645 4.660 0.000 0.000 0.286 189 W C 2.220 178.728 176.519 -0.018 0.000 1.221 189 W CA 0.620 57.927 57.345 -0.064 0.000 1.257 189 W CB -0.996 28.543 29.460 0.131 0.000 1.120 189 W HN 0.536 nan 8.180 nan 0.000 0.551 190 A N -0.256 122.702 122.820 0.229 0.000 1.930 190 A HA -0.142 4.178 4.320 0.001 0.000 0.217 190 A C 2.011 179.645 177.584 0.083 0.000 1.175 190 A CA 1.453 53.574 52.037 0.139 0.000 0.627 190 A CB -0.922 18.142 19.000 0.107 0.000 0.815 190 A HN 0.183 nan 8.150 nan 0.000 0.443 191 L N -0.230 121.034 121.223 0.069 0.000 2.131 191 L HA -0.095 4.246 4.340 0.001 0.000 0.210 191 L C 2.256 179.121 176.870 -0.010 0.000 1.092 191 L CA 1.448 56.308 54.840 0.034 0.000 0.759 191 L CB -0.383 41.696 42.059 0.034 0.000 0.903 191 L HN 0.415 nan 8.230 nan 0.000 0.435 192 L N -1.380 119.802 121.223 -0.069 0.000 2.141 192 L HA -0.103 4.237 4.340 0.001 0.000 0.209 192 L C 2.473 179.319 176.870 -0.040 0.000 1.094 192 L CA 1.032 55.779 54.840 -0.156 0.000 0.763 192 L CB -1.265 40.485 42.059 -0.515 0.000 0.908 192 L HN 0.416 nan 8.230 nan 0.000 0.437 193 G N -0.241 108.573 108.800 0.023 0.000 2.422 193 G HA2 -0.309 3.652 3.960 0.001 0.000 0.218 193 G HA3 -0.309 3.652 3.960 0.001 0.000 0.218 193 G C 1.482 176.403 174.900 0.035 0.000 1.146 193 G CA 0.817 45.950 45.100 0.054 0.000 0.769 193 G HN 0.317 nan 8.290 nan 0.000 0.547 194 E N -0.064 120.152 120.200 0.027 0.000 2.106 194 E HA -0.078 4.272 4.350 0.001 0.000 0.192 194 E C 2.440 179.053 176.600 0.022 0.000 0.984 194 E CA 1.004 57.419 56.400 0.025 0.000 0.806 194 E CB -0.744 28.973 29.700 0.028 0.000 0.750 194 E HN 0.340 nan 8.360 nan 0.000 0.458 195 C N 0.395 119.701 119.300 0.010 0.000 2.413 195 C HA -0.073 4.388 4.460 0.001 0.000 0.276 195 C C 2.717 177.722 174.990 0.024 0.000 1.236 195 C CA 1.191 60.215 59.018 0.009 0.000 1.735 195 C CB -0.996 26.735 27.740 -0.015 0.000 2.031 195 C HN 0.481 nan 8.230 nan 0.000 0.474 196 R N 0.564 121.081 120.500 0.029 0.000 2.096 196 R HA -0.086 4.254 4.340 0.001 0.000 0.235 196 R C 2.432 178.763 176.300 0.053 0.000 1.127 196 R CA 1.275 57.405 56.100 0.051 0.000 0.968 196 R CB -0.202 30.134 30.300 0.060 0.000 0.861 196 R HN 0.533 nan 8.270 nan 0.000 0.440 197 R N -0.170 120.355 120.500 0.041 0.000 2.092 197 R HA -0.087 4.253 4.340 0.001 0.000 0.231 197 R C 2.255 178.576 176.300 0.035 0.000 1.119 197 R CA 1.487 57.609 56.100 0.037 0.000 0.970 197 R CB -0.061 30.257 30.300 0.029 0.000 0.864 197 R HN 0.406 nan 8.270 nan 0.000 0.440 198 Q N -0.849 118.971 119.800 0.034 0.000 2.331 198 Q HA 0.109 4.450 4.340 0.001 0.000 0.203 198 Q C 0.061 176.083 176.000 0.038 0.000 0.944 198 Q CA 0.689 56.511 55.803 0.032 0.000 0.892 198 Q CB 0.873 29.628 28.738 0.029 0.000 0.983 198 Q HN 0.173 nan 8.270 nan 0.000 0.482 199 A N 1.003 123.851 122.820 0.047 0.000 3.422 199 A HA 0.250 4.571 4.320 0.001 0.000 0.271 199 A C -2.251 175.386 177.584 0.087 0.000 1.104 199 A CA -0.862 51.211 52.037 0.059 0.000 0.899 199 A CB 0.498 19.530 19.000 0.052 0.000 1.309 199 A HN -0.071 nan 8.150 nan 0.000 0.580 200 P HA -0.133 nan 4.420 nan 0.000 0.228 200 P C 0.573 178.008 177.300 0.225 0.000 1.151 200 P CA 1.238 64.421 63.100 0.138 0.000 0.770 200 P CB 0.108 31.865 31.700 0.095 0.000 0.786 201 D N -0.337 120.168 120.400 0.176 0.000 2.312 201 D HA -0.062 4.579 4.640 0.001 0.000 0.211 201 D C 0.701 177.206 176.300 0.341 0.000 0.964 201 D CA 0.384 54.508 54.000 0.207 0.000 0.877 201 D CB -0.355 40.509 40.800 0.106 0.000 0.924 201 D HN 0.246 nan 8.370 nan 0.000 0.515 202 L N 2.134 123.501 121.223 0.241 0.000 2.282 202 L HA 0.372 4.712 4.340 0.001 0.000 0.288 202 L C -2.251 174.601 176.870 -0.029 0.000 1.033 202 L CA -2.161 52.760 54.840 0.134 0.000 0.807 202 L CB 1.565 43.663 42.059 0.066 0.000 1.209 202 L HN -0.227 nan 8.230 nan 0.000 0.423 203 P HA 0.131 nan 4.420 nan 0.000 0.272 203 P C -0.632 176.510 177.300 -0.263 0.000 1.230 203 P CA -0.267 62.439 63.100 -0.657 0.000 0.788 203 P CB 0.848 32.029 31.700 -0.865 0.000 0.949 204 T N -2.413 112.020 114.554 -0.202 0.000 2.855 204 T HA 0.541 4.891 4.350 0.001 0.000 0.281 204 T C -0.370 174.340 174.700 0.016 0.000 1.007 204 T CA -0.815 61.239 62.100 -0.076 0.000 1.009 204 T CB 0.947 69.806 68.868 -0.015 0.000 0.983 204 T HN 0.338 nan 8.240 nan 0.000 0.455 205 S N 1.687 117.392 115.700 0.008 0.000 2.561 205 S HA 0.555 5.025 4.470 0.001 0.000 0.303 205 S C -1.760 172.851 174.600 0.019 0.000 1.110 205 S CA -0.743 57.538 58.200 0.135 0.000 1.034 205 S CB 0.403 63.731 63.200 0.214 0.000 1.010 205 S HN 0.630 nan 8.310 nan 0.000 0.482 206 Y N 4.548 124.803 120.300 -0.074 0.000 2.417 206 Y HA 0.438 4.988 4.550 0.001 0.000 0.336 206 Y C 0.293 176.273 175.900 0.135 0.000 0.961 206 Y CA -0.663 57.348 58.100 -0.149 0.000 1.215 206 Y CB 0.779 38.920 38.460 -0.533 0.000 1.120 206 Y HN 0.528 nan 8.280 nan 0.000 0.499 207 L N 3.763 125.022 121.223 0.059 0.000 2.439 207 L HA 0.414 4.754 4.340 0.001 0.000 0.269 207 L C 0.261 177.353 176.870 0.369 0.000 1.179 207 L CA 0.027 54.775 54.840 -0.153 0.000 0.828 207 L CB 0.720 41.992 42.059 -1.312 0.000 1.106 207 L HN 0.698 nan 8.230 nan 0.000 0.467 208 S N 2.459 118.484 115.700 0.541 0.000 2.556 208 S HA 0.612 5.083 4.470 0.001 0.000 0.271 208 S C -1.072 174.001 174.600 0.788 0.000 1.135 208 S CA -0.887 57.805 58.200 0.820 0.000 0.858 208 S CB 2.214 66.015 63.200 1.002 0.000 1.114 208 S HN 0.628 nan 8.310 nan 0.000 0.468 209 Q N 1.962 122.159 119.800 0.661 0.000 2.296 209 Q HA 0.430 4.770 4.340 0.001 0.000 0.254 209 Q C -1.744 174.109 176.000 -0.245 0.000 0.936 209 Q CA -0.566 55.403 55.803 0.276 0.000 0.834 209 Q CB 1.295 30.248 28.738 0.359 0.000 1.340 209 Q HN 0.851 nan 8.270 nan 0.000 0.428 210 L N 5.376 126.423 121.223 -0.294 0.000 2.439 210 L HA 0.226 4.566 4.340 0.001 0.000 0.269 210 L C -1.353 175.272 176.870 -0.408 0.000 1.179 210 L CA -1.417 53.105 54.840 -0.530 0.000 0.828 210 L CB 0.303 42.232 42.059 -0.217 0.000 1.106 210 L HN 0.646 nan 8.230 nan 0.000 0.467 211 P HA -0.084 nan 4.420 nan 0.000 0.216 211 P C 0.638 177.848 177.300 -0.150 0.000 1.153 211 P CA 1.084 64.051 63.100 -0.222 0.000 0.848 211 P CB -0.066 31.548 31.700 -0.142 0.000 0.787 227 P HA 0.490 nan 4.420 nan 0.000 0.276 227 P C -0.519 176.400 177.300 -0.636 0.000 1.261 227 P CA 0.332 62.970 63.100 -0.770 0.000 0.800 227 P CB 0.458 31.614 31.700 -0.906 0.000 1.066 228 D N -0.021 120.168 120.400 -0.351 0.000 2.453 228 D HA 0.139 4.780 4.640 0.001 0.000 0.223 228 D C 0.744 176.956 176.300 -0.146 0.000 1.183 228 D CA -0.474 53.415 54.000 -0.186 0.000 0.933 228 D CB -0.912 39.838 40.800 -0.083 0.000 1.038 228 D HN 0.301 nan 8.370 nan 0.000 0.513 229 Y N 0.403 120.679 120.300 -0.040 0.000 2.241 229 Y HA -0.091 4.459 4.550 0.001 0.000 0.286 229 Y C 2.915 178.814 175.900 -0.002 0.000 1.166 229 Y CA 2.099 60.193 58.100 -0.011 0.000 1.203 229 Y CB -0.378 38.082 38.460 0.001 0.000 0.977 229 Y HN 0.568 nan 8.280 nan 0.000 0.529 230 D N 0.061 120.542 120.400 0.135 0.000 2.194 230 D HA 0.130 4.770 4.640 0.001 0.000 0.204 230 D C 1.743 178.069 176.300 0.043 0.000 0.964 230 D CA 1.076 55.121 54.000 0.076 0.000 0.846 230 D CB -0.494 40.340 40.800 0.056 0.000 0.962 230 D HN 0.404 nan 8.370 nan 0.000 0.490 234 E N 2.377 122.572 120.200 -0.008 0.000 2.239 234 E HA 0.682 5.033 4.350 0.001 0.000 0.261 234 E C -0.012 176.570 176.600 -0.030 0.000 1.016 234 E CA -0.618 55.768 56.400 -0.023 0.000 0.882 234 E CB 1.465 31.145 29.700 -0.032 0.000 1.190 234 E HN 0.305 nan 8.360 nan 0.000 0.415 235 S N 0.931 116.594 115.700 -0.060 0.000 2.614 235 S HA 0.096 4.566 4.470 0.001 0.000 0.265 235 S C 1.258 175.767 174.600 -0.152 0.000 1.303 235 S CA -0.717 57.428 58.200 -0.091 0.000 1.000 235 S CB 0.567 63.692 63.200 -0.125 0.000 0.935 235 S HN 0.638 nan 8.310 nan 0.000 0.551 236 L N 1.083 122.185 121.223 -0.201 0.000 1.989 236 L HA -0.028 4.313 4.340 0.001 0.000 0.211 236 L C -0.588 175.865 176.870 -0.694 0.000 1.071 236 L CA 1.380 56.036 54.840 -0.307 0.000 0.749 236 L CB -1.700 40.266 42.059 -0.154 0.000 0.890 236 L HN 0.533 nan 8.230 nan 0.000 0.431 237 P HA -0.225 nan 4.420 nan 0.000 0.216 237 P C 1.388 178.445 177.300 -0.405 0.000 1.153 237 P CA 1.300 63.946 63.100 -0.756 0.000 0.858 237 P CB 0.037 31.416 31.700 -0.535 0.000 0.789 238 Q N 0.079 119.705 119.800 -0.289 0.000 2.084 238 Q HA -0.098 4.242 4.340 0.001 0.000 0.202 238 Q C 2.110 177.993 176.000 -0.194 0.000 0.978 238 Q CA 2.091 57.780 55.803 -0.190 0.000 0.844 238 Q CB -1.389 27.274 28.738 -0.125 0.000 0.898 238 Q HN 0.106 nan 8.270 nan 0.000 0.426 239 A N -0.611 122.101 122.820 -0.179 0.000 1.908 239 A HA -0.146 4.174 4.320 0.001 0.000 0.218 239 A C 2.278 179.676 177.584 -0.310 0.000 1.181 239 A CA 1.774 53.741 52.037 -0.117 0.000 0.627 239 A CB -0.849 18.197 19.000 0.077 0.000 0.818 239 A HN 0.276 nan 8.150 nan 0.000 0.445 240 V N -0.339 119.276 119.914 -0.497 0.000 2.307 240 V HA -0.193 3.927 4.120 0.001 0.000 0.245 240 V C 3.061 178.781 176.094 -0.623 0.000 1.045 240 V CA 1.826 63.617 62.300 -0.847 0.000 1.024 240 V CB -1.219 30.172 31.823 -0.720 0.000 0.651 240 V HN 0.617 nan 8.190 nan 0.000 0.449 241 A N -0.316 122.281 122.820 -0.372 0.000 1.883 241 A HA -0.225 4.096 4.320 0.001 0.000 0.217 241 A C 2.484 179.943 177.584 -0.208 0.000 1.186 241 A CA 2.364 54.258 52.037 -0.238 0.000 0.624 241 A CB -0.783 18.125 19.000 -0.154 0.000 0.822 241 A HN 0.499 nan 8.150 nan 0.000 0.444 242 S N -0.266 115.316 115.700 -0.196 0.000 2.399 242 S HA -0.025 4.445 4.470 0.001 0.000 0.231 242 S C 2.158 176.675 174.600 -0.139 0.000 1.022 242 S CA 1.076 59.196 58.200 -0.133 0.000 0.983 242 S CB -0.382 62.761 63.200 -0.096 0.000 0.803 242 S HN 0.800 nan 8.310 nan 0.000 0.480 243 A N 0.323 123.000 122.820 -0.239 0.000 2.119 243 A HA 0.385 4.705 4.320 0.001 0.000 0.217 243 A C 1.720 179.213 177.584 -0.151 0.000 1.153 243 A CA 1.194 53.108 52.037 -0.205 0.000 0.692 243 A CB -0.717 18.064 19.000 -0.365 0.000 0.799 243 A HN 0.982 nan 8.150 nan 0.000 0.458 244 G N -2.381 106.301 108.800 -0.197 0.000 2.138 244 G HA2 0.058 4.019 3.960 0.001 0.000 0.193 244 G HA3 0.058 4.019 3.960 0.001 0.000 0.193 244 G C 0.582 175.428 174.900 -0.089 0.000 0.998 244 G CA 0.132 45.178 45.100 -0.089 0.000 0.668 244 G HN 1.311 nan 8.290 nan 0.000 0.516 245 G N -1.008 107.627 108.800 -0.275 0.000 2.539 245 G HA2 0.501 4.462 3.960 0.001 0.000 0.258 245 G HA3 0.501 4.462 3.960 0.001 0.000 0.258 245 G C 0.586 175.422 174.900 -0.106 0.000 1.202 245 G CA 0.150 45.162 45.100 -0.147 0.000 0.851 245 G HN 0.229 nan 8.290 nan 0.000 0.556 246 Q N -0.839 118.923 119.800 -0.063 0.000 2.373 246 Q HA 0.287 4.628 4.340 0.001 0.000 0.210 246 Q C 0.121 176.122 176.000 0.002 0.000 0.913 246 Q CA 0.458 56.220 55.803 -0.068 0.000 0.911 246 Q CB 0.384 28.997 28.738 -0.208 0.000 1.040 246 Q HN 0.380 nan 8.270 nan 0.000 0.521 247 L N -0.779 120.475 121.223 0.052 0.000 2.370 247 L HA 0.525 4.866 4.340 0.001 0.000 0.266 247 L C -1.411 175.601 176.870 0.236 0.000 1.002 247 L CA -0.604 54.310 54.840 0.124 0.000 0.818 247 L CB 1.693 43.810 42.059 0.096 0.000 1.325 247 L HN 0.037 nan 8.230 nan 0.000 0.418 248 W N 3.196 124.527 121.300 0.052 0.000 2.532 248 W HA 0.605 5.265 4.660 0.001 0.000 0.321 248 W C -1.305 175.308 176.519 0.157 0.000 1.037 248 W CA -1.450 55.946 57.345 0.085 0.000 1.220 248 W CB 1.647 31.132 29.460 0.042 0.000 1.361 248 W HN 0.426 nan 8.180 nan 0.000 0.468 249 C N 9.741 129.050 119.300 0.016 0.000 2.621 249 C HA 0.378 4.839 4.460 0.001 0.000 0.272 249 C C -2.021 173.015 174.990 0.078 0.000 1.119 249 C CA -1.191 57.842 59.018 0.024 0.000 1.593 249 C CB -0.412 27.488 27.740 0.267 0.000 1.749 249 C HN 0.350 nan 8.230 nan 0.000 0.420 250 P HA 0.094 nan 4.420 nan 0.000 0.282 250 P C -0.714 176.404 177.300 -0.304 0.000 1.249 250 P CA -0.201 62.742 63.100 -0.261 0.000 0.806 250 P CB 0.861 32.103 31.700 -0.762 0.000 0.984 251 Y N 3.502 123.489 120.300 -0.522 0.000 2.702 251 Y HA -0.053 4.497 4.550 0.001 0.000 0.336 251 Y C 1.524 177.046 175.900 -0.630 0.000 1.235 251 Y CA -0.187 57.236 58.100 -1.128 0.000 1.492 251 Y CB 0.069 37.997 38.460 -0.885 0.000 1.308 251 Y HN 0.409 nan 8.280 nan 0.000 0.589 252 F N 2.910 122.136 119.950 -1.207 0.000 2.269 252 F HA -0.137 4.391 4.527 0.001 0.000 0.301 252 F C 1.130 176.605 175.800 -0.541 0.000 1.082 252 F CA 1.213 58.774 58.000 -0.733 0.000 1.360 252 F CB -0.841 37.788 39.000 -0.618 0.000 1.041 252 F HN 0.440 nan 8.300 nan 0.000 0.512 253 L N 0.530 120.930 121.223 -1.370 0.000 2.456 253 L HA -0.086 4.254 4.340 0.001 0.000 0.224 253 L C 1.058 177.744 176.870 -0.305 0.000 1.148 253 L CA 0.778 55.185 54.840 -0.721 0.000 0.825 253 L CB -0.670 41.027 42.059 -0.602 0.000 0.937 253 L HN 0.153 nan 8.230 nan 0.000 0.450 254 D N -0.992 119.267 120.400 -0.235 0.000 2.349 254 D HA 0.082 4.723 4.640 0.001 0.000 0.214 254 D C 0.534 176.822 176.300 -0.020 0.000 1.063 254 D CA 0.281 54.244 54.000 -0.062 0.000 0.847 254 D CB 0.540 41.362 40.800 0.036 0.000 0.933 254 D HN -0.001 nan 8.370 nan 0.000 0.513 255 V N 1.393 121.250 119.914 -0.094 0.000 2.546 255 V HA 0.414 4.534 4.120 0.001 0.000 0.284 255 V C 0.655 176.744 176.094 -0.009 0.000 1.050 255 V CA -0.192 62.074 62.300 -0.057 0.000 0.981 255 V CB 1.550 33.302 31.823 -0.120 0.000 0.990 255 V HN 0.187 nan 8.190 nan 0.000 0.474 256 T N 2.115 116.690 114.554 0.035 0.000 2.896 256 T HA 0.488 4.838 4.350 0.001 0.000 0.297 256 T C -2.433 172.288 174.700 0.036 0.000 1.108 256 T CA -2.005 60.114 62.100 0.032 0.000 1.004 256 T CB 2.311 71.206 68.868 0.045 0.000 1.159 256 T HN 0.313 nan 8.240 nan 0.000 0.499 257 P HA -0.060 nan 4.420 nan 0.000 0.221 257 P C 1.559 178.878 177.300 0.032 0.000 1.150 257 P CA 0.793 63.908 63.100 0.025 0.000 0.800 257 P CB 0.159 31.874 31.700 0.025 0.000 0.787 258 E N 0.355 120.578 120.200 0.038 0.000 2.072 258 E HA -0.134 4.216 4.350 0.001 0.000 0.191 258 E C 2.076 178.706 176.600 0.051 0.000 0.985 258 E CA 1.093 57.516 56.400 0.038 0.000 0.801 258 E CB -1.450 28.269 29.700 0.033 0.000 0.750 258 E HN 0.274 nan 8.360 nan 0.000 0.452 259 L N 0.998 122.274 121.223 0.088 0.000 2.046 259 L HA -0.143 4.197 4.340 0.001 0.000 0.208 259 L C 2.740 179.722 176.870 0.188 0.000 1.077 259 L CA 0.848 55.782 54.840 0.158 0.000 0.747 259 L CB -0.320 41.921 42.059 0.302 0.000 0.896 259 L HN -0.018 nan 8.230 nan 0.000 0.432 260 V N -0.148 119.827 119.914 0.101 0.000 2.295 260 V HA -0.290 3.830 4.120 0.001 0.000 0.246 260 V C 2.698 178.663 176.094 -0.215 0.000 1.049 260 V CA 1.835 64.096 62.300 -0.065 0.000 1.024 260 V CB -0.870 30.883 31.823 -0.117 0.000 0.648 260 V HN 0.490 nan 8.190 nan 0.000 0.447 261 A N -0.550 122.235 122.820 -0.058 0.000 1.930 261 A HA -0.257 4.064 4.320 0.001 0.000 0.217 261 A C 2.280 179.879 177.584 0.026 0.000 1.175 261 A CA 1.870 53.916 52.037 0.016 0.000 0.627 261 A CB -0.499 18.535 19.000 0.056 0.000 0.815 261 A HN 0.628 nan 8.150 nan 0.000 0.443 262 E N -0.020 120.188 120.200 0.013 0.000 2.085 262 E HA -0.167 4.184 4.350 0.001 0.000 0.194 262 E C 2.136 178.733 176.600 -0.005 0.000 0.994 262 E CA 1.130 57.532 56.400 0.002 0.000 0.801 262 E CB -0.255 29.434 29.700 -0.020 0.000 0.743 262 E HN 0.544 nan 8.360 nan 0.000 0.453 263 A N 0.328 123.146 122.820 -0.003 0.000 1.902 263 A HA -0.205 4.115 4.320 0.001 0.000 0.217 263 A C 1.805 179.439 177.584 0.083 0.000 1.181 263 A CA 1.783 53.837 52.037 0.029 0.000 0.623 263 A CB -0.968 18.143 19.000 0.186 0.000 0.818 263 A HN 0.442 nan 8.150 nan 0.000 0.443 264 H N -0.657 118.457 119.070 0.074 0.000 2.353 264 H HA -0.119 4.437 4.556 0.001 0.000 0.300 264 H C 1.547 176.889 175.328 0.025 0.000 1.090 264 H CA 0.853 56.927 56.048 0.044 0.000 1.327 264 H CB 0.054 29.838 29.762 0.037 0.000 1.383 264 H HN 0.408 nan 8.280 nan 0.000 0.508 265 D N 0.682 121.171 120.400 0.148 0.000 2.149 265 D HA -0.121 4.520 4.640 0.001 0.000 0.198 265 D C 1.765 178.093 176.300 0.047 0.000 0.990 265 D CA 0.861 54.907 54.000 0.076 0.000 0.839 265 D CB -0.107 40.721 40.800 0.048 0.000 0.948 265 D HN 0.366 nan 8.370 nan 0.000 0.460 266 L N -0.623 120.623 121.223 0.038 0.000 2.599 266 L HA 0.141 4.482 4.340 0.001 0.000 0.230 266 L C 1.457 178.341 176.870 0.025 0.000 1.141 266 L CA 0.372 55.218 54.840 0.009 0.000 0.877 266 L CB -0.080 41.961 42.059 -0.030 0.000 1.009 266 L HN 0.113 nan 8.230 nan 0.000 0.447 267 G N 0.179 109.014 108.800 0.058 0.000 2.143 267 G HA2 -0.262 3.699 3.960 0.001 0.000 0.249 267 G HA3 -0.262 3.699 3.960 0.001 0.000 0.249 267 G C 0.134 175.080 174.900 0.078 0.000 0.981 267 G CA -0.153 44.983 45.100 0.061 0.000 0.665 267 G HN 0.230 nan 8.290 nan 0.000 0.528 268 L N 0.090 121.379 121.223 0.109 0.000 2.379 268 L HA 0.646 4.986 4.340 0.001 0.000 0.269 268 L C 1.061 178.051 176.870 0.199 0.000 1.084 268 L CA -1.085 53.828 54.840 0.123 0.000 0.802 268 L CB 1.185 43.315 42.059 0.119 0.000 1.175 268 L HN 0.029 nan 8.230 nan 0.000 0.448 269 I N 1.467 122.128 120.570 0.150 0.000 2.440 269 I HA 0.281 4.452 4.170 0.001 0.000 0.294 269 I C -0.572 175.645 176.117 0.167 0.000 0.995 269 I CA -0.599 60.792 61.300 0.151 0.000 1.306 269 I CB 1.846 39.883 38.000 0.062 0.000 1.407 269 I HN 0.185 nan 8.210 nan 0.000 0.501 270 V N 7.419 127.428 119.914 0.159 0.000 2.407 270 V HA 0.417 4.537 4.120 0.001 0.000 0.291 270 V C -0.227 175.877 176.094 0.018 0.000 1.018 270 V CA -0.530 61.809 62.300 0.065 0.000 0.842 270 V CB 1.468 33.287 31.823 -0.008 0.000 0.996 270 V HN 0.441 nan 8.190 nan 0.000 0.426 271 L N 4.055 125.276 121.223 -0.003 0.000 2.325 271 L HA 0.592 4.932 4.340 0.001 0.000 0.281 271 L C 0.154 177.043 176.870 0.033 0.000 1.004 271 L CA -0.125 54.727 54.840 0.020 0.000 0.823 271 L CB 1.993 44.072 42.059 0.034 0.000 1.236 271 L HN 0.609 nan 8.230 nan 0.000 0.415 272 T N 3.403 117.960 114.554 0.006 0.000 2.943 272 T HA 0.685 5.036 4.350 0.001 0.000 0.284 272 T C -1.205 173.553 174.700 0.096 0.000 1.015 272 T CA -0.355 61.733 62.100 -0.020 0.000 1.042 272 T CB 0.977 69.763 68.868 -0.135 0.000 1.055 272 T HN 0.630 nan 8.240 nan 0.000 0.500 273 W N 1.187 122.480 121.300 -0.011 0.000 3.137 273 W HA 0.505 5.166 4.660 0.001 0.000 0.324 273 W C -1.832 174.768 176.519 0.135 0.000 1.253 273 W CA -0.918 56.430 57.345 0.005 0.000 1.183 273 W CB 0.485 29.961 29.460 0.026 0.000 1.424 273 W HN 0.449 nan 8.180 nan 0.000 0.566 274 T N 2.452 117.150 114.554 0.240 0.000 2.770 274 T HA 0.412 4.763 4.350 0.001 0.000 0.297 274 T C -0.416 174.218 174.700 -0.110 0.000 0.997 274 T CA -0.271 61.899 62.100 0.117 0.000 0.949 274 T CB 1.194 70.075 68.868 0.021 0.000 0.941 274 T HN 0.288 nan 8.240 nan 0.000 0.457 275 V N 5.025 124.797 119.914 -0.237 0.000 2.347 275 V HA 0.408 4.528 4.120 0.001 0.000 0.280 275 V C 0.375 176.317 176.094 -0.254 0.000 1.021 275 V CA -0.697 61.284 62.300 -0.532 0.000 0.847 275 V CB 1.223 32.718 31.823 -0.547 0.000 0.990 275 V HN 0.763 nan 8.190 nan 0.000 0.444 276 N N 1.516 120.077 118.700 -0.232 0.000 2.474 276 N HA 0.088 4.828 4.740 0.001 0.000 0.224 276 N C 0.448 175.870 175.510 -0.147 0.000 1.092 276 N CA -0.005 53.027 53.050 -0.031 0.000 0.844 276 N CB 0.577 39.161 38.487 0.161 0.000 1.381 276 N HN 0.549 nan 8.380 nan 0.000 0.458 277 E N 1.770 121.856 120.200 -0.192 0.000 2.354 277 E HA 0.157 4.507 4.350 0.001 0.000 0.269 277 E C -1.555 174.952 176.600 -0.155 0.000 1.036 277 E CA -1.717 54.584 56.400 -0.164 0.000 0.876 277 E CB 0.872 30.500 29.700 -0.120 0.000 1.009 277 E HN 0.029 nan 8.360 nan 0.000 0.416 278 P HA -0.192 nan 4.420 nan 0.000 0.216 278 P C 0.674 177.923 177.300 -0.085 0.000 1.153 278 P CA 1.470 64.510 63.100 -0.100 0.000 0.858 278 P CB 0.367 32.017 31.700 -0.084 0.000 0.789 279 E N -0.439 119.716 120.200 -0.075 0.000 2.077 279 E HA -0.174 4.177 4.350 0.001 0.000 0.193 279 E C 1.730 178.289 176.600 -0.067 0.000 0.989 279 E CA 1.289 57.655 56.400 -0.056 0.000 0.800 279 E CB -0.957 28.720 29.700 -0.039 0.000 0.746 279 E HN 0.311 nan 8.360 nan 0.000 0.452 280 D N 0.362 120.697 120.400 -0.108 0.000 2.117 280 D HA -0.077 4.564 4.640 0.001 0.000 0.198 280 D C 2.039 178.223 176.300 -0.195 0.000 0.982 280 D CA 0.750 54.652 54.000 -0.165 0.000 0.828 280 D CB -0.183 40.405 40.800 -0.353 0.000 0.967 280 D HN 0.193 nan 8.370 nan 0.000 0.464 281 I N 0.746 121.204 120.570 -0.188 0.000 2.163 281 I HA -0.264 3.907 4.170 0.001 0.000 0.243 281 I C 2.667 178.734 176.117 -0.084 0.000 1.085 281 I CA 1.007 62.221 61.300 -0.142 0.000 1.347 281 I CB -0.194 37.738 38.000 -0.115 0.000 1.044 281 I HN -0.086 nan 8.210 nan 0.000 0.408 282 R N 1.040 121.502 120.500 -0.063 0.000 2.083 282 R HA -0.154 4.186 4.340 0.001 0.000 0.237 282 R C 1.774 178.057 176.300 -0.028 0.000 1.137 282 R CA 1.018 57.097 56.100 -0.034 0.000 0.951 282 R CB -0.091 30.192 30.300 -0.028 0.000 0.851 282 R HN 0.203 nan 8.270 nan 0.000 0.434 286 T N 0.976 115.536 114.554 0.010 0.000 2.833 286 T HA -0.072 4.278 4.350 0.001 0.000 0.269 286 T C 1.651 176.363 174.700 0.021 0.000 1.054 286 T CA 2.167 64.276 62.100 0.015 0.000 1.135 286 T CB -0.396 68.478 68.868 0.009 0.000 0.869 286 T HN 0.498 nan 8.240 nan 0.000 0.466 287 T N 0.283 114.846 114.554 0.016 0.000 3.072 287 T HA 0.259 4.610 4.350 0.001 0.000 0.266 287 T C 1.642 176.364 174.700 0.036 0.000 1.127 287 T CA 0.903 63.014 62.100 0.018 0.000 1.107 287 T CB -0.330 68.539 68.868 0.002 0.000 0.910 287 T HN 0.607 nan 8.240 nan 0.000 0.513 288 G N 1.509 110.340 108.800 0.052 0.000 2.141 288 G HA2 -0.249 3.712 3.960 0.001 0.000 0.242 288 G HA3 -0.249 3.712 3.960 0.001 0.000 0.242 288 G C 0.346 175.333 174.900 0.144 0.000 0.982 288 G CA 0.011 45.171 45.100 0.100 0.000 0.662 288 G HN 0.892 nan 8.290 nan 0.000 0.527 289 V N -2.091 117.865 119.914 0.070 0.000 3.032 289 V HA 0.296 4.416 4.120 0.001 0.000 0.307 289 V C 1.327 177.476 176.094 0.092 0.000 1.097 289 V CA 0.870 63.209 62.300 0.064 0.000 1.191 289 V CB 0.814 32.633 31.823 -0.006 0.000 0.964 289 V HN 0.202 nan 8.190 nan 0.000 0.494 290 D N 2.626 123.091 120.400 0.109 0.000 2.183 290 D HA 0.174 4.814 4.640 0.001 0.000 0.203 290 D C 0.780 177.098 176.300 0.029 0.000 0.969 290 D CA 1.836 55.868 54.000 0.054 0.000 0.842 290 D CB 0.519 41.348 40.800 0.047 0.000 0.957 290 D HN 0.948 nan 8.370 nan 0.000 0.484 291 G N -0.068 108.749 108.800 0.028 0.000 2.646 291 G HA2 0.545 4.505 3.960 0.001 0.000 0.291 291 G HA3 0.545 4.505 3.960 0.001 0.000 0.291 291 G C -1.631 173.276 174.900 0.013 0.000 1.445 291 G CA -0.676 44.438 45.100 0.022 0.000 0.814 291 G HN -0.011 nan 8.290 nan 0.000 0.495 292 I N 0.959 121.534 120.570 0.009 0.000 2.447 292 I HA 0.328 4.498 4.170 0.001 0.000 0.287 292 I C -0.296 175.827 176.117 0.009 0.000 1.023 292 I CA -1.025 60.271 61.300 -0.006 0.000 1.083 292 I CB 2.206 40.185 38.000 -0.035 0.000 1.245 292 I HN 0.142 nan 8.210 nan 0.000 0.434 293 V N 4.999 124.939 119.914 0.044 0.000 2.461 293 V HA 0.414 4.534 4.120 0.001 0.000 0.275 293 V C 0.237 176.353 176.094 0.037 0.000 1.047 293 V CA -0.018 62.326 62.300 0.072 0.000 0.955 293 V CB 1.278 33.187 31.823 0.144 0.000 0.988 293 V HN 0.792 nan 8.190 nan 0.000 0.471 294 T N 1.981 116.565 114.554 0.050 0.000 2.916 294 T HA 0.290 4.640 4.350 0.001 0.000 0.305 294 T C 0.306 175.056 174.700 0.083 0.000 1.119 294 T CA -0.590 61.539 62.100 0.047 0.000 1.008 294 T CB 1.706 70.590 68.868 0.026 0.000 1.129 294 T HN 0.696 nan 8.240 nan 0.000 0.480 295 D N 1.975 122.419 120.400 0.074 0.000 2.347 295 D HA 0.043 4.684 4.640 0.001 0.000 0.215 295 D C -0.331 175.717 176.300 -0.419 0.000 0.976 295 D CA 1.125 55.048 54.000 -0.130 0.000 0.884 295 D CB 0.223 40.938 40.800 -0.142 0.000 0.915 295 D HN 0.552 nan 8.370 nan 0.000 0.526 296 Y N -0.388 119.938 120.300 0.043 0.000 2.748 296 Y HA 0.239 4.789 4.550 0.001 0.000 0.359 296 Y C -1.744 174.146 175.900 -0.018 0.000 1.030 296 Y CA -1.923 56.193 58.100 0.027 0.000 1.169 296 Y CB 1.678 40.149 38.460 0.019 0.000 1.127 296 Y HN -0.136 nan 8.280 nan 0.000 0.644 297 P HA -0.133 nan 4.420 nan 0.000 0.217 297 P C 1.789 179.027 177.300 -0.103 0.000 1.150 297 P CA 1.754 64.815 63.100 -0.066 0.000 0.832 297 P CB 0.373 32.005 31.700 -0.112 0.000 0.787 298 G N 0.270 109.064 108.800 -0.009 0.000 2.421 298 G HA2 -0.278 3.682 3.960 0.001 0.000 0.216 298 G HA3 -0.278 3.682 3.960 0.001 0.000 0.216 298 G C 1.806 176.693 174.900 -0.021 0.000 1.171 298 G CA 0.726 45.813 45.100 -0.022 0.000 0.775 298 G HN 0.220 nan 8.290 nan 0.000 0.543 299 R N -0.151 120.370 120.500 0.036 0.000 2.096 299 R HA -0.111 4.229 4.340 0.001 0.000 0.240 299 R C 2.574 178.856 176.300 -0.030 0.000 1.139 299 R CA 2.075 58.178 56.100 0.005 0.000 0.952 299 R CB -0.620 29.685 30.300 0.008 0.000 0.854 299 R HN 0.338 nan 8.270 nan 0.000 0.436 300 T N 0.864 115.391 114.554 -0.046 0.000 2.737 300 T HA -0.145 4.206 4.350 0.001 0.000 0.265 300 T C 1.789 176.415 174.700 -0.122 0.000 1.038 300 T CA 1.501 63.553 62.100 -0.080 0.000 1.144 300 T CB -0.176 68.638 68.868 -0.091 0.000 0.866 300 T HN 0.413 nan 8.240 nan 0.000 0.434 301 Q N 0.417 120.060 119.800 -0.262 0.000 2.077 301 Q HA -0.109 4.231 4.340 0.001 0.000 0.206 301 Q C 2.704 178.698 176.000 -0.011 0.000 0.989 301 Q CA 1.196 56.762 55.803 -0.395 0.000 0.853 301 Q CB -0.119 28.218 28.738 -0.669 0.000 0.907 301 Q HN 0.242 nan 8.270 nan 0.000 0.418 302 R N 0.287 120.783 120.500 -0.006 0.000 2.096 302 R HA -0.079 4.262 4.340 0.001 0.000 0.235 302 R C 2.150 178.483 176.300 0.054 0.000 1.127 302 R CA 1.056 57.187 56.100 0.051 0.000 0.968 302 R CB -0.474 29.843 30.300 0.028 0.000 0.861 302 R HN 0.381 nan 8.270 nan 0.000 0.440 303 I N 0.710 121.296 120.570 0.027 0.000 2.252 303 I HA -0.249 3.921 4.170 0.001 0.000 0.245 303 I C 2.250 178.402 176.117 0.058 0.000 1.102 303 I CA 0.975 62.290 61.300 0.025 0.000 1.385 303 I CB -0.211 37.786 38.000 -0.006 0.000 1.064 303 I HN 0.049 nan 8.210 nan 0.000 0.414 304 L N 0.094 121.375 121.223 0.097 0.000 2.046 304 L HA -0.225 4.116 4.340 0.001 0.000 0.208 304 L C 2.523 179.491 176.870 0.163 0.000 1.077 304 L CA 1.047 55.980 54.840 0.155 0.000 0.747 304 L CB -0.544 41.672 42.059 0.262 0.000 0.896 304 L HN 0.215 nan 8.230 nan 0.000 0.432 305 I N 0.032 120.726 120.570 0.207 0.000 2.226 305 I HA -0.220 3.951 4.170 0.001 0.000 0.245 305 I C 1.325 177.491 176.117 0.081 0.000 1.100 305 I CA 0.923 62.312 61.300 0.147 0.000 1.374 305 I CB -1.061 37.042 38.000 0.172 0.000 1.057 305 I HN 0.323 nan 8.210 nan 0.000 0.413 309 L N 0.500 121.746 121.223 0.037 0.000 2.376 309 L HA 0.883 5.223 4.340 0.001 0.000 0.267 309 L C 0.499 177.380 176.870 0.018 0.000 1.035 309 L CA -0.896 53.967 54.840 0.038 0.000 0.800 309 L CB 1.861 43.964 42.059 0.075 0.000 1.290 309 L HN 0.127 nan 8.230 nan 0.000 0.462 310 S N -1.540 114.147 115.700 -0.022 0.000 2.740 310 S HA 0.479 4.949 4.470 0.001 0.000 0.300 310 S C -0.801 173.788 174.600 -0.018 0.000 1.147 310 S CA -0.593 57.475 58.200 -0.221 0.000 0.871 310 S CB 1.331 64.337 63.200 -0.324 0.000 1.173 310 S HN 0.657 nan 8.310 nan 0.000 0.510 311 W N -0.148 121.159 121.300 0.011 0.000 2.661 311 W HA 0.452 5.112 4.660 0.001 0.000 0.288 311 W C 0.305 176.831 176.519 0.012 0.000 1.014 311 W CA -0.098 57.254 57.345 0.012 0.000 1.396 311 W CB -0.834 28.631 29.460 0.008 0.000 0.963 311 W HN 0.436 nan 8.180 nan 0.000 0.584 312 T N 0.000 114.360 114.554 -0.323 0.000 3.816 312 T HA 0.000 4.350 4.350 0.001 0.000 0.228 312 T CA 0.000 62.027 62.100 -0.121 0.000 1.349 312 T CB 0.000 68.742 68.868 -0.210 0.000 0.612 312 T HN 0.000 nan 8.240 nan 0.000 0.658