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 2vlk_1_D DATA FIRST_RESID 3 DATA SEQUENCE QLLEQSPQFL SIQEGENLTV YcNSSSVFSS LQWYRQEPGE GPVLLVTVVT DATA SEQUENCE GGEVKKLKRL TFQFGDARKD SSLHITAAQP GDTGLYLcAG AGSQGNLIFG DATA SEQUENCE KGTKLSVKPN IQNPDPAVYQ LRDSKSSDKS VcLFTDFDSQ TNVSQSKDSD DATA SEQUENCE VYITDKTVLD MRSMDFKSNS AVAWSNKSDF AcANAFNNSI IPEDTFFPS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.066 176.000 0.110 0.000 1.003 3 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 3 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 4 L N 2.370 123.689 121.223 0.160 0.000 2.445 4 L HA 0.626 4.966 4.340 0.000 0.000 0.262 4 L C -1.348 175.625 176.870 0.172 0.000 0.974 4 L CA -0.639 54.287 54.840 0.144 0.000 0.822 4 L CB 2.097 44.211 42.059 0.091 0.000 1.339 4 L HN 0.424 nan 8.230 nan 0.000 0.409 5 L N 2.798 124.074 121.223 0.088 0.000 2.372 5 L HA 0.465 4.805 4.340 0.000 0.000 0.273 5 L C -0.593 176.286 176.870 0.014 0.000 0.989 5 L CA -0.343 54.503 54.840 0.009 0.000 0.841 5 L CB 2.070 44.046 42.059 -0.139 0.000 1.225 5 L HN 0.630 nan 8.230 nan 0.000 0.414 6 E N 3.358 123.579 120.200 0.036 0.000 2.156 6 E HA 0.310 4.660 4.350 0.000 0.000 0.279 6 E C -0.963 175.673 176.600 0.060 0.000 0.965 6 E CA -0.440 55.989 56.400 0.048 0.000 0.789 6 E CB 1.663 31.398 29.700 0.058 0.000 1.098 6 E HN 0.516 nan 8.360 nan 0.000 0.397 7 Q N 1.371 121.210 119.800 0.065 0.000 2.266 7 Q HA 0.491 4.831 4.340 0.000 0.000 0.261 7 Q C -1.006 175.074 176.000 0.134 0.000 0.985 7 Q CA -0.576 55.294 55.803 0.112 0.000 0.873 7 Q CB 2.282 31.078 28.738 0.097 0.000 1.306 7 Q HN 0.310 nan 8.270 nan 0.000 0.447 8 S N 1.252 117.072 115.700 0.201 0.000 2.541 8 S HA 0.642 5.112 4.470 0.000 0.000 0.271 8 S C -2.696 172.056 174.600 0.254 0.000 1.133 8 S CA -1.254 57.060 58.200 0.189 0.000 0.876 8 S CB 1.595 64.888 63.200 0.155 0.000 1.105 8 S HN 0.390 nan 8.310 nan 0.000 0.470 9 P HA 0.366 nan 4.420 nan 0.000 0.280 9 P C 0.051 177.404 177.300 0.088 0.000 1.272 9 P CA -0.412 62.771 63.100 0.139 0.000 0.819 9 P CB 0.703 32.492 31.700 0.148 0.000 1.122 10 Q N -0.551 119.285 119.800 0.060 0.000 2.124 10 Q HA -0.023 4.317 4.340 0.000 0.000 0.202 10 Q C -0.125 175.647 176.000 -0.379 0.000 0.977 10 Q CA 1.558 57.281 55.803 -0.134 0.000 0.850 10 Q CB -0.186 28.510 28.738 -0.071 0.000 0.901 10 Q HN 0.460 nan 8.270 nan 0.000 0.429 11 F N -0.529 119.472 119.950 0.085 0.000 2.569 11 F HA 0.481 5.008 4.527 -0.000 0.000 0.312 11 F C -0.801 175.042 175.800 0.071 0.000 1.109 11 F CA -1.136 56.910 58.000 0.078 0.000 0.919 11 F CB 1.830 40.869 39.000 0.065 0.000 1.211 11 F HN -0.181 nan 8.300 nan 0.000 0.446 12 L N 2.486 123.851 121.223 0.237 0.000 2.505 12 L HA 0.692 5.032 4.340 0.000 0.000 0.266 12 L C -1.181 175.763 176.870 0.123 0.000 0.954 12 L CA -0.170 54.758 54.840 0.147 0.000 0.852 12 L CB 2.125 44.238 42.059 0.090 0.000 1.282 12 L HN 0.502 nan 8.230 nan 0.000 0.403 13 S N 5.968 121.724 115.700 0.095 0.000 2.756 13 S HA 0.842 5.312 4.470 0.000 0.000 0.303 13 S C -0.667 173.959 174.600 0.043 0.000 1.135 13 S CA -0.521 57.723 58.200 0.074 0.000 1.066 13 S CB 0.276 63.521 63.200 0.076 0.000 1.008 13 S HN 0.636 nan 8.310 nan 0.000 0.482 14 I N 1.095 121.680 120.570 0.025 0.000 3.206 14 I HA 0.675 4.845 4.170 0.000 0.000 0.313 14 I C -0.707 175.410 176.117 -0.001 0.000 1.103 14 I CA -1.175 60.129 61.300 0.006 0.000 0.985 14 I CB 1.385 39.377 38.000 -0.014 0.000 1.240 14 I HN 0.286 nan 8.210 nan 0.000 0.464 15 Q N 2.116 121.910 119.800 -0.010 0.000 2.243 15 Q HA 0.202 4.542 4.340 0.000 0.000 0.252 15 Q C -0.558 175.425 176.000 -0.028 0.000 0.909 15 Q CA -0.340 55.452 55.803 -0.017 0.000 0.922 15 Q CB 1.655 30.384 28.738 -0.016 0.000 1.215 15 Q HN 0.747 nan 8.270 nan 0.000 0.427 16 E N 0.549 120.729 120.200 -0.033 0.000 2.820 16 E HA -0.032 4.318 4.350 0.000 0.000 0.251 16 E C 0.491 177.067 176.600 -0.040 0.000 0.944 16 E CA 1.132 57.509 56.400 -0.039 0.000 0.955 16 E CB -0.108 29.567 29.700 -0.042 0.000 0.904 16 E HN 0.840 nan 8.360 nan 0.000 0.513 17 G N 3.711 112.483 108.800 -0.046 0.000 2.278 17 G HA2 -0.238 3.722 3.960 0.000 0.000 0.210 17 G HA3 -0.238 3.722 3.960 0.000 0.000 0.210 17 G C -0.051 174.820 174.900 -0.048 0.000 1.000 17 G CA 0.062 45.135 45.100 -0.044 0.000 0.635 17 G HN 0.594 nan 8.290 nan 0.000 0.495 18 E N 1.199 121.368 120.200 -0.051 0.000 2.349 18 E HA 0.434 4.784 4.350 0.000 0.000 0.265 18 E C -0.234 176.313 176.600 -0.089 0.000 1.064 18 E CA -0.709 55.659 56.400 -0.053 0.000 0.886 18 E CB 0.502 30.179 29.700 -0.039 0.000 1.036 18 E HN 0.282 nan 8.360 nan 0.000 0.413 19 N N 1.607 120.257 118.700 -0.084 0.000 2.513 19 N HA 0.394 5.134 4.740 0.000 0.000 0.274 19 N C -0.600 174.813 175.510 -0.161 0.000 1.189 19 N CA -0.288 52.672 53.050 -0.150 0.000 0.975 19 N CB 0.684 39.151 38.487 -0.034 0.000 1.157 19 N HN 0.321 nan 8.380 nan 0.000 0.465 20 L N -2.373 118.665 121.223 -0.308 0.000 2.479 20 L HA 0.810 5.150 4.340 0.000 0.000 0.255 20 L C -0.625 176.083 176.870 -0.269 0.000 1.026 20 L CA -0.639 54.067 54.840 -0.224 0.000 0.842 20 L CB 1.952 43.888 42.059 -0.205 0.000 1.444 20 L HN 0.260 nan 8.230 nan 0.000 0.409 21 T N 1.086 115.523 114.554 -0.195 0.000 2.916 21 T HA 0.742 5.092 4.350 0.000 0.000 0.298 21 T C -1.075 173.308 174.700 -0.527 0.000 1.031 21 T CA -0.386 61.522 62.100 -0.319 0.000 0.993 21 T CB 1.899 70.649 68.868 -0.197 0.000 1.045 21 T HN 1.076 nan 8.240 nan 0.000 0.454 22 V N 0.774 120.289 119.914 -0.664 0.000 2.789 22 V HA 0.839 4.959 4.120 0.000 0.000 0.311 22 V C -1.868 173.939 176.094 -0.478 0.000 1.073 22 V CA -1.114 60.887 62.300 -0.498 0.000 0.921 22 V CB 1.273 32.994 31.823 -0.170 0.000 1.009 22 V HN 0.812 nan 8.190 nan 0.000 0.426 23 Y N 2.511 122.936 120.300 0.208 0.000 2.487 23 Y HA 0.808 5.358 4.550 0.000 0.000 0.337 23 Y C 0.268 176.350 175.900 0.303 0.000 1.076 23 Y CA -0.969 57.286 58.100 0.257 0.000 1.115 23 Y CB 1.814 40.365 38.460 0.153 0.000 1.235 23 Y HN 0.982 nan 8.280 nan 0.000 0.468 24 c N 2.865 121.726 118.600 0.434 0.000 2.432 24 c HA 0.634 5.204 4.570 0.000 0.000 0.334 24 c C -1.265 172.919 174.090 0.157 0.000 1.155 24 c CA -0.716 55.727 56.329 0.189 0.000 1.335 24 c CB -0.961 41.504 42.510 -0.077 0.000 1.964 24 c HN 1.014 nan 8.230 nan 0.000 0.444 25 N N 2.706 121.478 118.700 0.119 0.000 2.319 25 N HA 0.773 5.513 4.740 0.000 0.000 0.305 25 N C -1.034 174.540 175.510 0.107 0.000 1.103 25 N CA -0.248 52.873 53.050 0.117 0.000 0.815 25 N CB 2.041 40.590 38.487 0.103 0.000 1.288 25 N HN 0.787 nan 8.380 nan 0.000 0.493 26 S N -0.352 115.433 115.700 0.142 0.000 2.671 26 S HA 0.417 4.887 4.470 0.000 0.000 0.277 26 S C -0.219 174.459 174.600 0.130 0.000 1.165 26 S CA -0.557 57.750 58.200 0.178 0.000 0.822 26 S CB 1.585 65.003 63.200 0.362 0.000 1.150 26 S HN 0.335 nan 8.310 nan 0.000 0.479 27 S N 0.694 116.456 115.700 0.103 0.000 2.503 27 S HA 0.289 4.759 4.470 0.000 0.000 0.215 27 S C 0.369 174.986 174.600 0.030 0.000 1.003 27 S CA 0.345 58.578 58.200 0.055 0.000 0.910 27 S CB -0.102 63.118 63.200 0.033 0.000 0.790 27 S HN 0.853 nan 8.310 nan 0.000 0.514 28 S N 0.515 116.229 115.700 0.023 0.000 2.568 28 S HA 0.680 5.150 4.470 0.000 0.000 0.302 28 S C -0.318 174.239 174.600 -0.072 0.000 1.082 28 S CA -0.791 57.366 58.200 -0.072 0.000 1.009 28 S CB 1.583 64.677 63.200 -0.176 0.000 1.069 28 S HN -0.041 nan 8.310 nan 0.000 0.500 29 V N 2.201 122.058 119.914 -0.096 0.000 2.655 29 V HA 0.271 4.391 4.120 0.000 0.000 0.300 29 V C -0.724 175.291 176.094 -0.131 0.000 1.044 29 V CA 0.187 62.465 62.300 -0.036 0.000 1.095 29 V CB -0.306 31.490 31.823 -0.044 0.000 0.952 29 V HN 0.782 nan 8.190 nan 0.000 0.485 30 F N 2.438 122.448 119.950 0.101 0.000 2.482 30 F HA 0.317 4.844 4.527 0.000 0.000 0.331 30 F C 1.218 177.136 175.800 0.196 0.000 1.115 30 F CA -0.215 57.863 58.000 0.129 0.000 0.955 30 F CB 2.245 41.333 39.000 0.147 0.000 1.136 30 F HN 0.555 nan 8.300 nan 0.000 0.452 31 S N 0.268 116.129 115.700 0.268 0.000 2.496 31 S HA 0.119 4.589 4.470 0.000 0.000 0.224 31 S C 0.309 175.033 174.600 0.206 0.000 0.996 31 S CA 0.474 58.800 58.200 0.209 0.000 0.927 31 S CB -0.265 62.996 63.200 0.102 0.000 0.774 31 S HN 0.530 nan 8.310 nan 0.000 0.524 32 S N -0.240 115.561 115.700 0.169 0.000 2.579 32 S HA 0.787 5.257 4.470 0.000 0.000 0.272 32 S C -1.330 173.189 174.600 -0.135 0.000 1.141 32 S CA -0.920 57.275 58.200 -0.008 0.000 0.843 32 S CB 1.718 64.896 63.200 -0.036 0.000 1.122 32 S HN 0.363 nan 8.310 nan 0.000 0.468 33 L N 0.555 121.548 121.223 -0.384 0.000 2.434 33 L HA 0.724 5.064 4.340 0.000 0.000 0.260 33 L C -1.690 174.915 176.870 -0.441 0.000 0.983 33 L CA -0.291 54.260 54.840 -0.482 0.000 0.820 33 L CB 2.347 44.020 42.059 -0.644 0.000 1.361 33 L HN 0.881 nan 8.230 nan 0.000 0.410 34 Q N 1.797 121.323 119.800 -0.456 0.000 2.372 34 Q HA 0.514 4.854 4.340 0.000 0.000 0.273 34 Q C -1.984 173.723 176.000 -0.490 0.000 1.078 34 Q CA -0.101 55.448 55.803 -0.424 0.000 0.806 34 Q CB 2.371 30.903 28.738 -0.343 0.000 1.332 34 Q HN 0.471 nan 8.270 nan 0.000 0.435 35 W N 1.583 122.603 121.300 -0.466 0.000 2.627 35 W HA 0.647 5.307 4.660 -0.000 0.000 0.339 35 W C -0.926 175.348 176.519 -0.408 0.000 1.058 35 W CA -0.227 56.962 57.345 -0.261 0.000 1.223 35 W CB 1.122 30.480 29.460 -0.172 0.000 1.389 35 W HN 0.521 nan 8.180 nan 0.000 0.541 36 Y N 0.788 121.245 120.300 0.262 0.000 2.545 36 Y HA 0.566 5.116 4.550 -0.000 0.000 0.348 36 Y C -0.237 175.739 175.900 0.127 0.000 1.002 36 Y CA -1.665 56.528 58.100 0.155 0.000 1.039 36 Y CB 2.260 40.791 38.460 0.119 0.000 1.271 36 Y HN 0.260 nan 8.280 nan 0.000 0.467 37 R N 2.084 122.669 120.500 0.143 0.000 2.513 37 R HA 0.415 4.755 4.340 0.000 0.000 0.301 37 R C -1.495 174.747 176.300 -0.096 0.000 0.968 37 R CA -0.643 55.356 56.100 -0.169 0.000 0.872 37 R CB 1.545 31.647 30.300 -0.329 0.000 1.177 37 R HN 0.849 nan 8.270 nan 0.000 0.444 38 Q N 3.203 122.922 119.800 -0.136 0.000 2.333 38 Q HA 0.252 4.592 4.340 0.000 0.000 0.267 38 Q C -1.042 174.909 176.000 -0.083 0.000 1.012 38 Q CA -0.775 54.983 55.803 -0.075 0.000 0.824 38 Q CB 1.696 30.399 28.738 -0.058 0.000 1.290 38 Q HN 0.525 nan 8.270 nan 0.000 0.449 39 E N 3.860 124.030 120.200 -0.051 0.000 2.222 39 E HA 0.401 4.751 4.350 0.000 0.000 0.272 39 E C -2.403 174.185 176.600 -0.020 0.000 0.982 39 E CA -2.125 54.256 56.400 -0.032 0.000 0.842 39 E CB 1.268 30.955 29.700 -0.021 0.000 1.144 39 E HN 0.531 nan 8.360 nan 0.000 0.397 40 P HA 0.062 nan 4.420 nan 0.000 0.267 40 P C 0.540 177.838 177.300 -0.003 0.000 1.209 40 P CA 0.424 63.524 63.100 -0.001 0.000 0.763 40 P CB 0.340 32.049 31.700 0.015 0.000 0.816 41 G N 1.701 110.496 108.800 -0.009 0.000 2.132 41 G HA2 -0.199 3.761 3.960 0.000 0.000 0.234 41 G HA3 -0.199 3.761 3.960 0.000 0.000 0.234 41 G C -0.193 174.698 174.900 -0.014 0.000 0.989 41 G CA -0.154 44.940 45.100 -0.010 0.000 0.676 41 G HN 0.583 nan 8.290 nan 0.000 0.522 42 E N -1.276 118.912 120.200 -0.020 0.000 2.429 42 E HA 0.587 4.937 4.350 0.000 0.000 0.276 42 E C 0.467 177.049 176.600 -0.030 0.000 0.953 42 E CA -0.572 55.817 56.400 -0.020 0.000 0.787 42 E CB 1.528 31.220 29.700 -0.013 0.000 1.307 42 E HN 0.465 nan 8.360 nan 0.000 0.458 43 G N 1.442 110.227 108.800 -0.025 0.000 2.444 43 G HA2 0.391 4.351 3.960 0.000 0.000 0.268 43 G HA3 0.391 4.351 3.960 0.000 0.000 0.268 43 G C -2.432 172.458 174.900 -0.017 0.000 1.203 43 G CA -0.985 44.094 45.100 -0.034 0.000 0.835 43 G HN 0.170 nan 8.290 nan 0.000 0.543 44 P HA 0.142 nan 4.420 nan 0.000 0.265 44 P C -0.233 177.162 177.300 0.159 0.000 1.193 44 P CA -0.275 62.847 63.100 0.037 0.000 0.765 44 P CB 0.960 32.623 31.700 -0.063 0.000 0.823 45 V N 4.809 124.827 119.914 0.174 0.000 2.407 45 V HA 0.125 4.245 4.120 0.000 0.000 0.278 45 V C 0.489 176.700 176.094 0.194 0.000 1.037 45 V CA -0.718 61.677 62.300 0.158 0.000 0.900 45 V CB 1.173 33.039 31.823 0.072 0.000 0.983 45 V HN 0.405 nan 8.190 nan 0.000 0.459 46 L N 5.727 127.015 121.223 0.108 0.000 2.410 46 L HA 0.225 4.565 4.340 0.000 0.000 0.273 46 L C 0.683 177.439 176.870 -0.191 0.000 1.144 46 L CA 0.824 55.520 54.840 -0.240 0.000 0.863 46 L CB 0.259 42.196 42.059 -0.203 0.000 1.140 46 L HN 0.597 nan 8.230 nan 0.000 0.463 47 L N 4.818 125.884 121.223 -0.261 0.000 2.185 47 L HA 0.290 4.630 4.340 0.000 0.000 0.198 47 L C 0.340 177.036 176.870 -0.289 0.000 1.079 47 L CA 0.339 55.082 54.840 -0.161 0.000 0.780 47 L CB -0.128 41.915 42.059 -0.026 0.000 0.955 47 L HN 0.502 nan 8.230 nan 0.000 0.462 48 V N -1.467 118.170 119.914 -0.462 0.000 3.216 48 V HA 0.413 4.533 4.120 0.000 0.000 0.302 48 V C -1.382 174.479 176.094 -0.387 0.000 1.286 48 V CA -0.408 61.622 62.300 -0.450 0.000 1.048 48 V CB 2.621 34.001 31.823 -0.738 0.000 1.081 48 V HN 0.098 nan 8.190 nan 0.000 0.442 49 T N 2.820 117.205 114.554 -0.281 0.000 2.841 49 T HA 0.649 4.999 4.350 0.000 0.000 0.285 49 T C -0.867 173.701 174.700 -0.220 0.000 0.991 49 T CA -0.272 61.678 62.100 -0.250 0.000 0.966 49 T CB 1.353 70.112 68.868 -0.181 0.000 0.962 49 T HN 1.027 nan 8.240 nan 0.000 0.438 50 V N 1.797 121.530 119.914 -0.301 0.000 2.715 50 V HA 0.865 4.985 4.120 0.000 0.000 0.310 50 V C -0.226 175.640 176.094 -0.380 0.000 1.054 50 V CA -0.535 61.583 62.300 -0.303 0.000 0.928 50 V CB 1.760 33.382 31.823 -0.336 0.000 1.007 50 V HN 0.632 nan 8.190 nan 0.000 0.437 51 V N 1.269 121.143 119.914 -0.066 0.000 3.161 51 V HA 0.175 4.295 4.120 0.000 0.000 0.228 51 V C 0.941 177.278 176.094 0.406 0.000 1.415 51 V CA 1.056 63.437 62.300 0.134 0.000 1.285 51 V CB 0.801 32.666 31.823 0.071 0.000 1.100 51 V HN 0.966 nan 8.190 nan 0.000 0.478 52 T N 2.044 116.796 114.554 0.330 0.000 2.817 52 T HA 0.515 4.865 4.350 0.000 0.000 0.293 52 T C 0.523 175.384 174.700 0.268 0.000 0.964 52 T CA 0.273 62.518 62.100 0.242 0.000 1.085 52 T CB 1.202 70.153 68.868 0.138 0.000 0.921 52 T HN 0.447 nan 8.240 nan 0.000 0.502 53 G N 0.780 109.605 108.800 0.041 0.000 2.432 53 G HA2 0.395 4.355 3.960 0.000 0.000 0.239 53 G HA3 0.395 4.355 3.960 0.000 0.000 0.239 53 G C 1.181 176.071 174.900 -0.017 0.000 1.291 53 G CA 0.005 45.018 45.100 -0.145 0.000 0.863 53 G HN 1.255 nan 8.290 nan 0.000 0.560 54 G N 0.931 109.725 108.800 -0.011 0.000 2.267 54 G HA2 -0.300 3.660 3.960 0.000 0.000 0.257 54 G HA3 -0.300 3.660 3.960 0.000 0.000 0.257 54 G C 0.600 175.562 174.900 0.105 0.000 0.998 54 G CA 0.941 46.069 45.100 0.045 0.000 0.620 54 G HN 1.253 nan 8.290 nan 0.000 0.529 55 E N 0.083 120.385 120.200 0.169 0.000 2.404 55 E HA 0.489 4.839 4.350 0.000 0.000 0.261 55 E C -0.506 176.186 176.600 0.154 0.000 1.074 55 E CA -0.309 56.183 56.400 0.153 0.000 0.917 55 E CB 1.320 31.113 29.700 0.156 0.000 0.965 55 E HN 0.370 nan 8.360 nan 0.000 0.433 56 V N 2.981 122.960 119.914 0.108 0.000 2.525 56 V HA 0.357 4.477 4.120 0.000 0.000 0.299 56 V C -0.369 175.780 176.094 0.092 0.000 1.034 56 V CA -0.781 61.577 62.300 0.096 0.000 0.863 56 V CB 1.646 33.502 31.823 0.055 0.000 0.999 56 V HN 0.666 nan 8.190 nan 0.000 0.423 57 K N 3.469 123.947 120.400 0.130 0.000 2.328 57 K HA 0.714 5.034 4.320 0.000 0.000 0.246 57 K C -1.085 175.613 176.600 0.163 0.000 0.955 57 K CA -1.027 55.340 56.287 0.133 0.000 0.817 57 K CB 3.018 35.594 32.500 0.127 0.000 1.208 57 K HN 0.487 nan 8.250 nan 0.000 0.432 58 K N 1.699 122.169 120.400 0.117 0.000 2.324 58 K HA 0.509 4.829 4.320 0.000 0.000 0.253 58 K C -1.517 175.144 176.600 0.101 0.000 0.932 58 K CA -0.931 55.400 56.287 0.074 0.000 0.799 58 K CB 1.669 34.184 32.500 0.025 0.000 1.154 58 K HN 0.229 nan 8.250 nan 0.000 0.425 59 L N 3.252 124.531 121.223 0.093 0.000 2.482 59 L HA 0.294 4.634 4.340 0.000 0.000 0.269 59 L C -0.367 176.526 176.870 0.038 0.000 0.967 59 L CA 0.136 55.034 54.840 0.096 0.000 0.851 59 L CB 1.059 43.231 42.059 0.188 0.000 1.242 59 L HN 0.733 nan 8.230 nan 0.000 0.404 60 K N 2.394 122.806 120.400 0.019 0.000 2.081 60 K HA -0.305 4.015 4.320 0.000 0.000 0.150 60 K C 0.695 177.275 176.600 -0.033 0.000 0.905 60 K CA 2.535 58.821 56.287 -0.002 0.000 0.333 60 K CB -0.721 31.784 32.500 0.007 0.000 0.733 60 K HN 0.693 nan 8.250 nan 0.000 0.766 61 R N 0.407 120.873 120.500 -0.058 0.000 2.359 61 R HA 0.184 4.524 4.340 0.000 0.000 0.231 61 R C -0.526 175.668 176.300 -0.178 0.000 0.913 61 R CA -0.152 55.887 56.100 -0.101 0.000 1.075 61 R CB 0.188 30.428 30.300 -0.101 0.000 1.087 61 R HN 0.019 nan 8.270 nan 0.000 0.515 62 L N 0.798 121.902 121.223 -0.199 0.000 2.289 62 L HA 0.297 4.637 4.340 0.000 0.000 0.285 62 L C 0.059 176.663 176.870 -0.443 0.000 1.049 62 L CA 0.159 54.757 54.840 -0.404 0.000 0.804 62 L CB 1.741 43.545 42.059 -0.425 0.000 1.195 62 L HN -0.127 nan 8.230 nan 0.000 0.428 63 T N 3.846 118.079 114.554 -0.536 0.000 2.792 63 T HA 0.632 4.982 4.350 0.000 0.000 0.280 63 T C -0.601 173.723 174.700 -0.626 0.000 0.990 63 T CA -0.239 61.629 62.100 -0.387 0.000 0.960 63 T CB 0.595 69.385 68.868 -0.131 0.000 0.939 63 T HN 0.049 nan 8.240 nan 0.000 0.439 64 F N 1.925 121.792 119.950 -0.139 0.000 2.469 64 F HA 0.571 5.098 4.527 -0.000 0.000 0.332 64 F C 0.531 176.311 175.800 -0.033 0.000 1.103 64 F CA -0.865 57.037 58.000 -0.164 0.000 0.979 64 F CB 1.789 40.699 39.000 -0.150 0.000 1.137 64 F HN 0.288 nan 8.300 nan 0.000 0.463 65 Q N 2.539 122.465 119.800 0.210 0.000 2.347 65 Q HA 0.368 4.708 4.340 0.000 0.000 0.271 65 Q C -1.934 174.284 176.000 0.363 0.000 1.064 65 Q CA -0.809 55.125 55.803 0.219 0.000 0.800 65 Q CB 2.683 31.493 28.738 0.119 0.000 1.304 65 Q HN 0.574 nan 8.270 nan 0.000 0.438 66 F N 1.860 121.892 119.950 0.137 0.000 2.411 66 F HA 0.523 5.050 4.527 0.000 0.000 0.352 66 F C 0.470 176.330 175.800 0.099 0.000 1.123 66 F CA -0.898 57.179 58.000 0.129 0.000 1.044 66 F CB 1.105 40.167 39.000 0.103 0.000 1.135 66 F HN 0.611 nan 8.300 nan 0.000 0.461 67 G N 4.289 113.144 108.800 0.092 0.000 2.559 67 G HA2 -0.024 3.936 3.960 0.000 0.000 0.235 67 G HA3 -0.024 3.936 3.960 0.000 0.000 0.235 67 G C 0.676 175.452 174.900 -0.207 0.000 1.266 67 G CA -0.400 44.676 45.100 -0.040 0.000 0.847 67 G HN 0.669 nan 8.290 nan 0.000 0.583 68 D N 1.548 121.882 120.400 -0.110 0.000 2.149 68 D HA -0.139 4.501 4.640 0.000 0.000 0.198 68 D C 2.413 178.621 176.300 -0.154 0.000 0.990 68 D CA 1.711 55.642 54.000 -0.114 0.000 0.839 68 D CB -0.051 40.717 40.800 -0.053 0.000 0.948 68 D HN 0.445 nan 8.370 nan 0.000 0.460 69 A N -0.398 122.336 122.820 -0.144 0.000 2.275 69 A HA 0.145 4.465 4.320 0.000 0.000 0.212 69 A C 0.685 178.155 177.584 -0.189 0.000 1.201 69 A CA -0.035 51.926 52.037 -0.127 0.000 0.843 69 A CB -0.147 18.814 19.000 -0.066 0.000 0.873 69 A HN 0.148 nan 8.150 nan 0.000 0.492 70 R N -1.573 118.701 120.500 -0.378 0.000 3.532 70 R HA -0.152 4.188 4.340 0.000 0.000 0.284 70 R C -0.051 176.184 176.300 -0.108 0.000 1.140 70 R CA 1.278 56.994 56.100 -0.639 0.000 0.768 70 R CB -1.965 28.009 30.300 -0.543 0.000 1.252 70 R HN 0.560 nan 8.270 nan 0.000 0.454 71 K N 0.105 120.502 120.400 -0.004 0.000 2.447 71 K HA 0.161 4.481 4.320 0.000 0.000 0.205 71 K C -0.354 176.355 176.600 0.181 0.000 1.059 71 K CA -0.009 56.365 56.287 0.145 0.000 1.065 71 K CB 0.825 33.373 32.500 0.080 0.000 0.885 71 K HN 0.158 nan 8.250 nan 0.000 0.545 72 D N -0.319 120.195 120.400 0.190 0.000 2.654 72 D HA 0.167 4.807 4.640 0.000 0.000 0.231 72 D C -1.307 175.206 176.300 0.355 0.000 1.239 72 D CA -0.324 53.812 54.000 0.227 0.000 0.790 72 D CB 2.263 43.169 40.800 0.176 0.000 1.480 72 D HN -0.172 nan 8.370 nan 0.000 0.442 73 S N -0.177 115.752 115.700 0.381 0.000 2.564 73 S HA 0.751 5.221 4.470 0.000 0.000 0.274 73 S C -1.305 173.611 174.600 0.528 0.000 1.124 73 S CA -0.447 58.056 58.200 0.504 0.000 0.869 73 S CB 1.496 65.028 63.200 0.553 0.000 1.105 73 S HN 0.498 nan 8.310 nan 0.000 0.472 74 S N 2.997 118.935 115.700 0.396 0.000 2.570 74 S HA 0.785 5.255 4.470 0.000 0.000 0.286 74 S C -1.532 172.925 174.600 -0.239 0.000 1.099 74 S CA -0.822 57.449 58.200 0.117 0.000 0.913 74 S CB 1.652 64.848 63.200 -0.008 0.000 1.085 74 S HN 0.765 nan 8.310 nan 0.000 0.480 75 L N 3.203 124.040 121.223 -0.643 0.000 2.343 75 L HA 0.544 4.884 4.340 0.000 0.000 0.278 75 L C -1.158 175.305 176.870 -0.679 0.000 0.996 75 L CA -0.187 54.056 54.840 -0.995 0.000 0.831 75 L CB 0.861 41.993 42.059 -1.545 0.000 1.232 75 L HN 1.121 nan 8.230 nan 0.000 0.413 76 H N 6.221 124.878 119.070 -0.688 0.000 2.469 76 H HA 0.543 5.099 4.556 0.000 0.000 0.342 76 H C -1.272 173.771 175.328 -0.476 0.000 1.115 76 H CA -0.684 55.072 56.048 -0.487 0.000 1.204 76 H CB 2.000 31.555 29.762 -0.345 0.000 1.492 76 H HN 0.675 nan 8.280 nan 0.000 0.499 77 I N 4.214 124.262 120.570 -0.869 0.000 2.406 77 I HA 0.126 4.296 4.170 0.000 0.000 0.290 77 I C 0.035 175.734 176.117 -0.697 0.000 0.999 77 I CA -0.677 60.238 61.300 -0.641 0.000 1.124 77 I CB 2.076 39.802 38.000 -0.458 0.000 1.289 77 I HN 0.462 nan 8.210 nan 0.000 0.441 78 T N 4.703 119.005 114.554 -0.420 0.000 2.799 78 T HA 0.447 4.797 4.350 0.000 0.000 0.286 78 T C 0.452 175.052 174.700 -0.167 0.000 0.973 78 T CA -0.071 61.882 62.100 -0.245 0.000 1.035 78 T CB 1.283 70.093 68.868 -0.096 0.000 0.932 78 T HN 0.856 nan 8.240 nan 0.000 0.469 79 A N 2.318 125.061 122.820 -0.128 0.000 2.203 79 A HA 0.069 4.389 4.320 0.000 0.000 0.279 79 A C 0.772 178.298 177.584 -0.096 0.000 1.396 79 A CA 0.187 52.170 52.037 -0.090 0.000 0.747 79 A CB -1.828 17.135 19.000 -0.062 0.000 1.151 79 A HN 1.443 nan 8.150 nan 0.000 0.345 80 A N 1.265 124.018 122.820 -0.112 0.000 2.483 80 A HA 0.484 4.804 4.320 0.000 0.000 0.238 80 A C 0.582 178.129 177.584 -0.063 0.000 1.070 80 A CA 0.810 52.787 52.037 -0.099 0.000 0.770 80 A CB 0.184 19.119 19.000 -0.108 0.000 1.008 80 A HN 0.924 nan 8.150 nan 0.000 0.497 81 Q N 1.464 121.236 119.800 -0.047 0.000 2.394 81 Q HA 0.313 4.653 4.340 0.000 0.000 0.273 81 Q C -2.053 173.936 176.000 -0.018 0.000 1.089 81 Q CA -1.975 53.809 55.803 -0.032 0.000 0.812 81 Q CB 2.016 30.737 28.738 -0.029 0.000 1.353 81 Q HN 0.411 nan 8.270 nan 0.000 0.438 82 P HA -0.257 nan 4.420 nan 0.000 0.220 82 P C 1.063 178.367 177.300 0.007 0.000 1.155 82 P CA 1.967 65.062 63.100 -0.009 0.000 0.880 82 P CB 0.063 31.750 31.700 -0.022 0.000 0.790 83 G N -0.918 107.885 108.800 0.005 0.000 2.535 83 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 83 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 83 G C 1.105 176.026 174.900 0.036 0.000 1.122 83 G CA 0.549 45.658 45.100 0.015 0.000 0.769 83 G HN 0.235 nan 8.290 nan 0.000 0.549 84 D N 0.352 120.778 120.400 0.043 0.000 2.348 84 D HA -0.015 4.625 4.640 0.000 0.000 0.216 84 D C 1.080 177.476 176.300 0.161 0.000 0.970 84 D CA 0.435 54.492 54.000 0.095 0.000 0.889 84 D CB -0.044 40.781 40.800 0.042 0.000 0.912 84 D HN 0.113 nan 8.370 nan 0.000 0.524 85 T N 0.592 115.207 114.554 0.102 0.000 2.946 85 T HA 0.402 4.752 4.350 0.000 0.000 0.311 85 T C 0.688 175.441 174.700 0.088 0.000 1.063 85 T CA 0.541 62.709 62.100 0.113 0.000 1.139 85 T CB 1.210 70.119 68.868 0.069 0.000 0.994 85 T HN 0.311 nan 8.240 nan 0.000 0.547 86 G N 1.024 109.879 108.800 0.091 0.000 2.359 86 G HA2 0.325 4.285 3.960 0.000 0.000 0.293 86 G HA3 0.325 4.285 3.960 0.000 0.000 0.293 86 G C -2.126 172.746 174.900 -0.046 0.000 1.300 86 G CA -1.068 44.009 45.100 -0.037 0.000 0.888 86 G HN 0.760 nan 8.290 nan 0.000 0.541 87 L N 0.500 121.638 121.223 -0.141 0.000 2.272 87 L HA 0.798 5.138 4.340 0.000 0.000 0.289 87 L C -1.140 175.625 176.870 -0.174 0.000 1.032 87 L CA -1.150 53.652 54.840 -0.063 0.000 0.810 87 L CB 0.464 42.499 42.059 -0.039 0.000 1.205 87 L HN 0.487 nan 8.230 nan 0.000 0.422 88 Y N 5.680 126.063 120.300 0.139 0.000 2.328 88 Y HA 0.606 5.156 4.550 0.000 0.000 0.337 88 Y C -0.376 175.699 175.900 0.292 0.000 1.008 88 Y CA -0.361 57.895 58.100 0.261 0.000 1.129 88 Y CB 1.287 39.922 38.460 0.293 0.000 1.185 88 Y HN 0.442 nan 8.280 nan 0.000 0.476 89 L N 4.283 125.763 121.223 0.428 0.000 2.362 89 L HA 0.597 4.937 4.340 0.000 0.000 0.275 89 L C -0.558 176.362 176.870 0.083 0.000 0.998 89 L CA -0.868 54.132 54.840 0.267 0.000 0.820 89 L CB 1.438 43.662 42.059 0.276 0.000 1.270 89 L HN 0.751 nan 8.230 nan 0.000 0.415 90 c N 1.245 119.612 118.600 -0.389 0.000 2.364 90 c HA 0.998 5.568 4.570 0.000 0.000 0.356 90 c C 0.274 174.046 174.090 -0.531 0.000 1.201 90 c CA -0.582 55.259 56.329 -0.814 0.000 2.227 90 c CB 0.661 42.337 42.510 -1.390 0.000 2.387 90 c HN 0.953 nan 8.230 nan 0.000 0.546 91 A N 1.432 123.874 122.820 -0.630 0.000 2.556 91 A HA 1.009 5.329 4.320 0.000 0.000 0.294 91 A C -0.348 176.844 177.584 -0.653 0.000 1.091 91 A CA 0.094 51.666 52.037 -0.775 0.000 0.704 91 A CB 1.428 19.702 19.000 -1.210 0.000 1.300 91 A HN 2.149 nan 8.150 nan 0.000 0.406 92 G N -0.445 107.993 108.800 -0.603 0.000 2.667 92 G HA2 0.723 4.683 3.960 0.000 0.000 0.298 92 G HA3 0.723 4.683 3.960 0.000 0.000 0.298 92 G C -0.104 174.803 174.900 0.011 0.000 1.377 92 G CA 0.067 44.871 45.100 -0.494 0.000 0.964 92 G HN 1.838 nan 8.290 nan 0.000 0.493 93 A N 0.055 122.979 122.820 0.172 0.000 2.580 93 A HA 0.508 4.828 4.320 0.000 0.000 0.244 93 A C 1.022 178.728 177.584 0.203 0.000 1.045 93 A CA 0.851 52.984 52.037 0.161 0.000 0.761 93 A CB -0.084 18.994 19.000 0.130 0.000 0.962 93 A HN 1.575 nan 8.150 nan 0.000 0.512 94 G N 1.204 110.066 108.800 0.103 0.000 2.356 94 G HA2 0.432 4.392 3.960 0.000 0.000 0.322 94 G HA3 0.432 4.392 3.960 0.000 0.000 0.322 94 G C 0.918 175.832 174.900 0.022 0.000 1.125 94 G CA 0.273 45.416 45.100 0.071 0.000 0.885 94 G HN 1.369 nan 8.290 nan 0.000 0.467 95 S N 1.288 116.982 115.700 -0.011 0.000 2.595 95 S HA -0.062 4.408 4.470 0.000 0.000 0.235 95 S C 0.986 175.583 174.600 -0.005 0.000 0.974 95 S CA 0.635 58.823 58.200 -0.020 0.000 0.942 95 S CB 0.114 63.288 63.200 -0.044 0.000 0.766 95 S HN 0.481 nan 8.310 nan 0.000 0.536 96 Q N 0.578 120.382 119.800 0.007 0.000 2.157 96 Q HA 0.367 4.707 4.340 0.000 0.000 0.229 96 Q C 0.912 176.922 176.000 0.016 0.000 0.827 96 Q CA 0.348 56.157 55.803 0.010 0.000 1.055 96 Q CB 0.263 29.008 28.738 0.011 0.000 1.157 96 Q HN 0.688 nan 8.270 nan 0.000 0.482 97 G N 1.997 110.808 108.800 0.019 0.000 2.142 97 G HA2 -0.258 3.702 3.960 0.000 0.000 0.225 97 G HA3 -0.258 3.702 3.960 0.000 0.000 0.225 97 G C -0.036 174.881 174.900 0.028 0.000 1.015 97 G CA 0.442 45.554 45.100 0.021 0.000 0.716 97 G HN 0.571 nan 8.290 nan 0.000 0.508 98 N N -1.628 117.093 118.700 0.036 0.000 3.278 98 N HA 0.781 5.521 4.740 0.000 0.000 0.307 98 N C -0.689 174.846 175.510 0.042 0.000 1.551 98 N CA -1.397 51.682 53.050 0.048 0.000 0.794 98 N CB 1.358 39.881 38.487 0.060 0.000 1.770 98 N HN 0.097 nan 8.380 nan 0.000 0.612 99 L N 0.951 122.199 121.223 0.042 0.000 2.329 99 L HA 0.486 4.826 4.340 0.000 0.000 0.279 99 L C -0.596 176.246 176.870 -0.045 0.000 1.014 99 L CA -1.177 53.625 54.840 -0.065 0.000 0.814 99 L CB 1.816 43.751 42.059 -0.207 0.000 1.257 99 L HN 0.527 nan 8.230 nan 0.000 0.424 100 I N 2.973 123.492 120.570 -0.086 0.000 2.312 100 I HA 0.227 4.397 4.170 0.000 0.000 0.291 100 I C -0.301 175.679 176.117 -0.228 0.000 1.031 100 I CA 0.061 61.347 61.300 -0.024 0.000 1.293 100 I CB 0.481 38.566 38.000 0.143 0.000 1.403 100 I HN 0.314 nan 8.210 nan 0.000 0.484 101 F N 3.585 123.497 119.950 -0.062 0.000 2.420 101 F HA 0.552 5.079 4.527 -0.000 0.000 0.342 101 F C 1.190 176.936 175.800 -0.089 0.000 1.113 101 F CA -0.305 57.634 58.000 -0.102 0.000 1.059 101 F CB 1.688 40.626 39.000 -0.103 0.000 1.128 101 F HN 0.497 nan 8.300 nan 0.000 0.475 102 G N 2.442 111.268 108.800 0.042 0.000 2.572 102 G HA2 0.191 4.151 3.960 0.000 0.000 0.261 102 G HA3 0.191 4.151 3.960 0.000 0.000 0.261 102 G C 0.498 175.440 174.900 0.070 0.000 1.197 102 G CA -0.674 44.441 45.100 0.025 0.000 0.870 102 G HN 0.555 nan 8.290 nan 0.000 0.548 103 K N 0.205 120.629 120.400 0.040 0.000 2.487 103 K HA 0.189 4.509 4.320 0.000 0.000 0.192 103 K C 1.106 177.707 176.600 0.003 0.000 1.027 103 K CA 0.723 57.021 56.287 0.018 0.000 1.054 103 K CB -0.232 32.272 32.500 0.007 0.000 0.824 103 K HN 1.176 nan 8.250 nan 0.000 0.510 104 G N 0.749 109.569 108.800 0.034 0.000 2.697 104 G HA2 -0.165 3.795 3.960 0.000 0.000 0.686 104 G HA3 -0.165 3.795 3.960 0.000 0.000 0.686 104 G C -0.909 174.010 174.900 0.031 0.000 1.179 104 G CA -0.913 44.215 45.100 0.047 0.000 0.765 104 G HN -0.009 nan 8.290 nan 0.000 0.649 105 T N 2.136 116.759 114.554 0.114 0.000 2.772 105 T HA 0.488 4.838 4.350 0.000 0.000 0.288 105 T C 0.391 175.142 174.700 0.084 0.000 0.994 105 T CA -0.479 61.667 62.100 0.077 0.000 0.951 105 T CB 1.416 70.382 68.868 0.162 0.000 0.933 105 T HN 0.638 nan 8.240 nan 0.000 0.447 106 K N 3.821 124.174 120.400 -0.078 0.000 2.284 106 K HA 0.353 4.673 4.320 0.000 0.000 0.287 106 K C -0.701 175.980 176.600 0.135 0.000 1.081 106 K CA -0.688 55.606 56.287 0.013 0.000 0.910 106 K CB 0.306 32.750 32.500 -0.095 0.000 1.088 106 K HN 0.350 nan 8.250 nan 0.000 0.478 107 L N 3.579 124.922 121.223 0.201 0.000 2.275 107 L HA 0.310 4.650 4.340 0.000 0.000 0.288 107 L C -1.056 175.906 176.870 0.154 0.000 1.046 107 L CA 0.317 55.262 54.840 0.175 0.000 0.805 107 L CB 1.599 43.770 42.059 0.187 0.000 1.193 107 L HN 0.458 nan 8.230 nan 0.000 0.426 108 S N 4.191 119.965 115.700 0.124 0.000 2.449 108 S HA 0.681 5.151 4.470 0.000 0.000 0.310 108 S C -0.733 173.902 174.600 0.059 0.000 1.096 108 S CA -0.638 57.618 58.200 0.094 0.000 1.095 108 S CB 1.661 64.920 63.200 0.099 0.000 1.007 108 S HN 0.402 nan 8.310 nan 0.000 0.474 109 V N 4.309 124.248 119.914 0.041 0.000 2.350 109 V HA 0.350 4.470 4.120 0.000 0.000 0.285 109 V C -0.084 176.012 176.094 0.003 0.000 1.014 109 V CA -0.728 61.580 62.300 0.014 0.000 0.831 109 V CB 1.080 32.905 31.823 0.004 0.000 1.000 109 V HN 0.729 nan 8.190 nan 0.000 0.433 110 K N 6.507 126.905 120.400 -0.003 0.000 2.143 110 K HA 0.496 4.816 4.320 0.000 0.000 0.272 110 K C -2.572 174.007 176.600 -0.036 0.000 1.001 110 K CA -1.648 54.629 56.287 -0.015 0.000 0.915 110 K CB 1.849 34.347 32.500 -0.004 0.000 1.047 110 K HN 0.372 nan 8.250 nan 0.000 0.458 111 P HA 0.082 nan 4.420 nan 0.000 0.281 111 P C -1.166 176.085 177.300 -0.083 0.000 1.249 111 P CA -0.605 62.447 63.100 -0.079 0.000 0.810 111 P CB 0.622 32.255 31.700 -0.112 0.000 1.008 112 N N 2.502 121.155 118.700 -0.077 0.000 2.442 112 N HA 0.144 4.884 4.740 0.000 0.000 0.265 112 N C -0.044 175.402 175.510 -0.107 0.000 1.138 112 N CA -0.101 52.905 53.050 -0.073 0.000 0.956 112 N CB 0.332 38.786 38.487 -0.055 0.000 1.067 112 N HN 0.309 nan 8.380 nan 0.000 0.474 113 I N 2.397 122.901 120.570 -0.110 0.000 2.291 113 I HA 0.041 4.211 4.170 0.000 0.000 0.292 113 I C 1.738 177.801 176.117 -0.091 0.000 1.064 113 I CA -0.060 61.153 61.300 -0.145 0.000 1.269 113 I CB 0.804 38.709 38.000 -0.160 0.000 1.418 113 I HN 0.580 nan 8.210 nan 0.000 0.485 114 Q N 5.680 125.430 119.800 -0.083 0.000 2.096 114 Q HA -0.089 4.251 4.340 0.000 0.000 0.204 114 Q C 0.082 176.073 176.000 -0.014 0.000 0.982 114 Q CA 1.634 57.415 55.803 -0.036 0.000 0.850 114 Q CB 0.356 29.082 28.738 -0.019 0.000 0.901 114 Q HN 0.564 nan 8.270 nan 0.000 0.422 115 N N 1.671 120.369 118.700 -0.003 0.000 2.841 115 N HA 0.269 5.009 4.740 0.000 0.000 0.257 115 N C -2.713 172.812 175.510 0.025 0.000 1.396 115 N CA -0.973 52.090 53.050 0.023 0.000 0.823 115 N CB 1.587 40.107 38.487 0.054 0.000 1.162 115 N HN 0.242 nan 8.380 nan 0.000 0.503 116 P HA 0.150 nan 4.420 nan 0.000 0.271 116 P C -0.483 176.838 177.300 0.036 0.000 1.220 116 P CA 0.164 63.268 63.100 0.007 0.000 0.768 116 P CB 1.339 33.045 31.700 0.010 0.000 0.848 117 D N 3.707 124.137 120.400 0.050 0.000 2.613 117 D HA 0.189 4.829 4.640 0.000 0.000 0.312 117 D C -2.309 174.044 176.300 0.088 0.000 1.202 117 D CA -1.930 52.109 54.000 0.066 0.000 0.825 117 D CB 0.543 41.386 40.800 0.072 0.000 1.113 117 D HN 0.188 nan 8.370 nan 0.000 0.502 118 P HA 0.219 nan 4.420 nan 0.000 0.262 118 P C -0.811 176.550 177.300 0.101 0.000 1.182 118 P CA -0.001 63.179 63.100 0.134 0.000 0.761 118 P CB 1.120 32.946 31.700 0.209 0.000 0.795 119 A N 3.071 125.913 122.820 0.037 0.000 2.594 119 A HA 0.603 4.923 4.320 0.000 0.000 0.295 119 A C -1.279 176.078 177.584 -0.380 0.000 1.071 119 A CA -0.599 51.297 52.037 -0.234 0.000 0.685 119 A CB 1.619 20.454 19.000 -0.276 0.000 1.285 119 A HN 0.257 nan 8.150 nan 0.000 0.405 120 V N 1.837 121.322 119.914 -0.715 0.000 2.409 120 V HA 0.506 4.626 4.120 0.000 0.000 0.291 120 V C -1.434 174.360 176.094 -0.500 0.000 1.020 120 V CA -0.344 61.680 62.300 -0.459 0.000 0.848 120 V CB 0.728 32.327 31.823 -0.374 0.000 0.990 120 V HN 0.721 nan 8.190 nan 0.000 0.430 121 Y N 2.207 122.560 120.300 0.087 0.000 2.409 121 Y HA 0.544 5.094 4.550 0.000 0.000 0.339 121 Y C 0.308 176.275 175.900 0.112 0.000 1.033 121 Y CA -0.769 57.372 58.100 0.069 0.000 1.094 121 Y CB 1.579 40.086 38.460 0.078 0.000 1.210 121 Y HN 0.574 nan 8.280 nan 0.000 0.456 122 Q N 2.299 122.239 119.800 0.234 0.000 2.267 122 Q HA 0.550 4.890 4.340 0.000 0.000 0.255 122 Q C -1.852 174.250 176.000 0.169 0.000 0.923 122 Q CA -0.596 55.314 55.803 0.179 0.000 0.925 122 Q CB 0.620 29.425 28.738 0.113 0.000 1.195 122 Q HN 0.600 nan 8.270 nan 0.000 0.417 123 L N 4.436 125.751 121.223 0.153 0.000 2.362 123 L HA 0.520 4.860 4.340 0.000 0.000 0.275 123 L C -0.697 176.225 176.870 0.086 0.000 0.998 123 L CA -0.817 54.087 54.840 0.108 0.000 0.820 123 L CB 1.366 43.487 42.059 0.104 0.000 1.270 123 L HN 0.628 nan 8.230 nan 0.000 0.415 124 R N 0.185 120.722 120.500 0.060 0.000 2.457 124 R HA 0.428 4.768 4.340 0.000 0.000 0.284 124 R C -0.482 175.836 176.300 0.030 0.000 1.024 124 R CA -1.006 55.123 56.100 0.049 0.000 1.025 124 R CB 0.017 30.342 30.300 0.042 0.000 1.063 124 R HN 0.592 nan 8.270 nan 0.000 0.493 125 D N 0.668 121.083 120.400 0.025 0.000 2.455 125 D HA -0.053 4.587 4.640 0.000 0.000 0.241 125 D C 0.870 177.173 176.300 0.005 0.000 1.138 125 D CA 0.448 54.451 54.000 0.006 0.000 0.877 125 D CB 1.009 41.810 40.800 0.001 0.000 1.187 125 D HN 0.591 nan 8.370 nan 0.000 0.451 126 S N 3.231 118.930 115.700 -0.003 0.000 2.447 126 S HA -0.109 4.361 4.470 0.000 0.000 0.233 126 S C 0.974 175.573 174.600 -0.002 0.000 1.006 126 S CA 0.715 58.913 58.200 -0.003 0.000 0.957 126 S CB -0.083 63.112 63.200 -0.007 0.000 0.773 126 S HN 0.528 nan 8.310 nan 0.000 0.507 127 K N 1.833 122.231 120.400 -0.003 0.000 2.861 127 K HA 0.299 4.619 4.320 0.000 0.000 0.210 127 K C -0.678 175.924 176.600 0.003 0.000 1.112 127 K CA 0.013 56.299 56.287 -0.001 0.000 1.076 127 K CB 0.662 33.160 32.500 -0.005 0.000 0.853 127 K HN 0.539 nan 8.250 nan 0.000 0.463 128 S N -1.839 113.866 115.700 0.007 0.000 2.614 128 S HA 0.229 4.699 4.470 0.000 0.000 0.280 128 S C -0.398 174.212 174.600 0.018 0.000 1.111 128 S CA -1.011 57.197 58.200 0.012 0.000 0.847 128 S CB 0.973 64.181 63.200 0.013 0.000 1.079 128 S HN 0.045 nan 8.310 nan 0.000 0.452 129 S N 1.478 117.189 115.700 0.019 0.000 2.606 129 S HA 0.565 5.035 4.470 0.000 0.000 0.257 129 S C 0.271 174.889 174.600 0.030 0.000 1.327 129 S CA 0.459 58.673 58.200 0.024 0.000 0.984 129 S CB -0.270 62.943 63.200 0.021 0.000 0.941 129 S HN 1.256 nan 8.310 nan 0.000 0.576 130 D N 0.347 120.769 120.400 0.037 0.000 5.134 130 D HA -0.232 4.408 4.640 0.000 0.000 0.314 130 D C -0.906 175.428 176.300 0.056 0.000 2.492 130 D CA 1.127 55.156 54.000 0.049 0.000 1.177 130 D CB -0.278 40.549 40.800 0.044 0.000 1.155 130 D HN 0.753 nan 8.370 nan 0.000 1.318 131 K N -0.752 119.691 120.400 0.072 0.000 6.958 131 K HA -0.039 4.281 4.320 0.000 0.000 0.740 131 K C -0.711 175.939 176.600 0.083 0.000 2.386 131 K CA 1.371 57.703 56.287 0.075 0.000 1.731 131 K CB -1.499 31.026 32.500 0.042 0.000 1.907 131 K HN 0.913 nan 8.250 nan 0.000 0.304 132 S N -0.402 115.371 115.700 0.122 0.000 2.636 132 S HA 0.793 5.263 4.470 0.000 0.000 0.268 132 S C -0.558 174.165 174.600 0.204 0.000 1.159 132 S CA -0.483 57.798 58.200 0.136 0.000 0.815 132 S CB 2.405 65.689 63.200 0.139 0.000 1.130 132 S HN 0.909 nan 8.310 nan 0.000 0.471 133 V N -2.943 117.099 119.914 0.213 0.000 3.130 133 V HA 0.868 4.988 4.120 0.000 0.000 0.310 133 V C -0.739 175.543 176.094 0.315 0.000 1.158 133 V CA -0.965 61.519 62.300 0.308 0.000 1.029 133 V CB 1.100 33.055 31.823 0.220 0.000 1.057 133 V HN 1.231 nan 8.190 nan 0.000 0.436 134 c N 2.813 121.651 118.600 0.396 0.000 2.298 134 c HA 0.739 5.309 4.570 0.000 0.000 0.323 134 c C -0.232 174.152 174.090 0.490 0.000 1.284 134 c CA -0.325 56.239 56.329 0.391 0.000 1.577 134 c CB 0.288 43.025 42.510 0.378 0.000 2.249 134 c HN 0.827 nan 8.230 nan 0.000 0.497 135 L N 4.851 126.330 121.223 0.426 0.000 2.265 135 L HA 0.577 4.917 4.340 0.000 0.000 0.289 135 L C -0.701 176.417 176.870 0.413 0.000 1.033 135 L CA -0.229 54.866 54.840 0.424 0.000 0.814 135 L CB 0.212 42.490 42.059 0.366 0.000 1.203 135 L HN 0.604 nan 8.230 nan 0.000 0.423 136 F N 5.041 125.097 119.950 0.176 0.000 2.415 136 F HA 0.715 5.242 4.527 0.000 0.000 0.348 136 F C -0.133 175.802 175.800 0.224 0.000 1.119 136 F CA -0.180 57.765 58.000 -0.092 0.000 1.069 136 F CB 1.220 39.726 39.000 -0.823 0.000 1.124 136 F HN 0.571 nan 8.300 nan 0.000 0.472 137 T N 4.013 118.553 114.554 -0.023 0.000 2.821 137 T HA 0.303 4.653 4.350 0.000 0.000 0.306 137 T C -1.171 173.449 174.700 -0.134 0.000 1.313 137 T CA -0.430 61.627 62.100 -0.071 0.000 1.012 137 T CB 0.995 69.936 68.868 0.121 0.000 1.298 137 T HN 0.590 nan 8.240 nan 0.000 0.502 138 D N 0.858 121.089 120.400 -0.282 0.000 2.870 138 D HA -0.141 4.499 4.640 0.000 0.000 0.228 138 D C -0.297 175.885 176.300 -0.196 0.000 1.147 138 D CA 1.208 55.090 54.000 -0.196 0.000 0.757 138 D CB -1.682 39.142 40.800 0.040 0.000 1.091 138 D HN 0.469 nan 8.370 nan 0.000 0.429 139 F N 0.098 119.860 119.950 -0.314 0.000 2.397 139 F HA 0.425 4.952 4.527 0.000 0.000 0.331 139 F C 0.975 176.668 175.800 -0.177 0.000 1.090 139 F CA -1.499 56.337 58.000 -0.273 0.000 1.065 139 F CB 0.700 39.407 39.000 -0.490 0.000 1.184 139 F HN -0.176 nan 8.300 nan 0.000 0.499 140 D N 1.082 121.545 120.400 0.104 0.000 2.354 140 D HA -0.062 4.578 4.640 0.000 0.000 0.238 140 D C 0.396 176.753 176.300 0.095 0.000 1.250 140 D CA -0.153 53.872 54.000 0.043 0.000 0.911 140 D CB 1.280 42.114 40.800 0.056 0.000 1.163 140 D HN 0.618 nan 8.370 nan 0.000 0.456 141 S N 0.152 115.870 115.700 0.031 0.000 2.527 141 S HA -0.092 4.378 4.470 0.000 0.000 0.222 141 S C 1.448 176.091 174.600 0.072 0.000 0.985 141 S CA 0.391 58.614 58.200 0.039 0.000 0.921 141 S CB -0.017 63.177 63.200 -0.010 0.000 0.772 141 S HN 0.424 nan 8.310 nan 0.000 0.529 142 Q N 0.517 120.361 119.800 0.074 0.000 2.398 142 Q HA 0.178 4.518 4.340 0.000 0.000 0.204 142 Q C 0.508 176.557 176.000 0.082 0.000 0.932 142 Q CA 0.292 56.135 55.803 0.066 0.000 0.916 142 Q CB -0.526 28.240 28.738 0.047 0.000 1.024 142 Q HN 0.145 nan 8.270 nan 0.000 0.504 143 T N 2.556 117.182 114.554 0.120 0.000 2.792 143 T HA 0.051 4.401 4.350 0.000 0.000 0.286 143 T C -0.094 174.657 174.700 0.084 0.000 0.970 143 T CA 0.017 62.175 62.100 0.098 0.000 1.187 143 T CB -0.096 68.837 68.868 0.108 0.000 0.915 143 T HN 0.125 nan 8.240 nan 0.000 0.529 144 N N 2.708 121.434 118.700 0.043 0.000 2.421 144 N HA 0.359 5.099 4.740 0.000 0.000 0.285 144 N C -0.656 174.869 175.510 0.026 0.000 1.027 144 N CA -0.481 52.597 53.050 0.045 0.000 0.918 144 N CB 1.567 40.074 38.487 0.034 0.000 1.152 144 N HN 0.260 nan 8.380 nan 0.000 0.485 145 V N 1.995 121.943 119.914 0.056 0.000 2.383 145 V HA 0.313 4.433 4.120 0.000 0.000 0.275 145 V C 0.253 176.402 176.094 0.090 0.000 1.036 145 V CA -0.547 61.803 62.300 0.084 0.000 0.889 145 V CB 0.954 32.871 31.823 0.156 0.000 0.985 145 V HN 0.589 nan 8.190 nan 0.000 0.459 146 S N 4.642 120.388 115.700 0.077 0.000 2.616 146 S HA 0.441 4.911 4.470 0.000 0.000 0.277 146 S C -0.109 174.521 174.600 0.050 0.000 1.234 146 S CA -0.890 57.340 58.200 0.049 0.000 1.028 146 S CB 1.100 64.314 63.200 0.023 0.000 0.988 146 S HN 0.804 nan 8.310 nan 0.000 0.522 147 Q N 0.854 120.666 119.800 0.020 0.000 2.443 147 Q HA 0.343 4.683 4.340 0.000 0.000 0.232 147 Q C 0.212 176.184 176.000 -0.046 0.000 1.026 147 Q CA -0.670 55.128 55.803 -0.007 0.000 0.924 147 Q CB 0.015 28.746 28.738 -0.012 0.000 1.256 147 Q HN 0.704 nan 8.270 nan 0.000 0.519 148 S N 0.137 115.778 115.700 -0.098 0.000 2.559 148 S HA -0.062 4.408 4.470 0.000 0.000 0.282 148 S C 0.642 175.169 174.600 -0.121 0.000 1.336 148 S CA -0.135 57.975 58.200 -0.151 0.000 1.037 148 S CB 0.842 63.888 63.200 -0.258 0.000 0.853 148 S HN 0.746 nan 8.310 nan 0.000 0.523 149 K N 1.219 121.546 120.400 -0.120 0.000 1.995 149 K HA 0.078 4.398 4.320 0.000 0.000 0.207 149 K C 0.779 177.309 176.600 -0.117 0.000 1.041 149 K CA 1.238 57.468 56.287 -0.097 0.000 0.942 149 K CB -0.521 31.933 32.500 -0.076 0.000 0.731 149 K HN 0.849 nan 8.250 nan 0.000 0.439 150 D N -1.271 119.040 120.400 -0.149 0.000 2.393 150 D HA -0.050 4.590 4.640 0.000 0.000 0.246 150 D C 0.493 176.656 176.300 -0.228 0.000 1.275 150 D CA 0.555 54.453 54.000 -0.171 0.000 0.979 150 D CB 1.324 42.017 40.800 -0.178 0.000 1.101 150 D HN 0.236 nan 8.370 nan 0.000 0.505 151 S N -0.438 115.126 115.700 -0.228 0.000 2.492 151 S HA -0.043 4.427 4.470 0.000 0.000 0.218 151 S C 0.444 174.812 174.600 -0.386 0.000 1.016 151 S CA 0.577 58.634 58.200 -0.238 0.000 0.916 151 S CB 0.078 63.192 63.200 -0.143 0.000 0.791 151 S HN 0.513 nan 8.310 nan 0.000 0.513 152 D N 0.866 120.987 120.400 -0.465 0.000 2.623 152 D HA 0.306 4.946 4.640 0.000 0.000 0.252 152 D C -0.328 175.411 176.300 -0.935 0.000 1.294 152 D CA -0.341 53.253 54.000 -0.676 0.000 0.824 152 D CB 0.418 41.048 40.800 -0.284 0.000 1.070 152 D HN 0.199 nan 8.370 nan 0.000 0.487 153 V N 0.989 120.350 119.914 -0.923 0.000 2.472 153 V HA 0.389 4.509 4.120 0.000 0.000 0.290 153 V C -0.948 174.464 176.094 -1.136 0.000 1.037 153 V CA -0.648 61.078 62.300 -0.956 0.000 0.908 153 V CB 0.768 32.225 31.823 -0.610 0.000 0.985 153 V HN 0.082 nan 8.190 nan 0.000 0.454 154 Y N 4.607 124.393 120.300 -0.856 0.000 2.350 154 Y HA 0.733 5.283 4.550 0.000 0.000 0.338 154 Y C 0.005 175.393 175.900 -0.854 0.000 0.961 154 Y CA -0.881 56.627 58.100 -0.987 0.000 1.100 154 Y CB 1.614 39.074 38.460 -1.667 0.000 1.179 154 Y HN 0.399 nan 8.280 nan 0.000 0.454 155 I N 2.877 123.264 120.570 -0.305 0.000 2.534 155 I HA 0.356 4.526 4.170 0.000 0.000 0.288 155 I C -0.268 175.893 176.117 0.074 0.000 1.077 155 I CA -0.959 60.298 61.300 -0.073 0.000 1.051 155 I CB 2.423 40.392 38.000 -0.050 0.000 1.234 155 I HN 0.606 nan 8.210 nan 0.000 0.425 156 T N 0.219 114.904 114.554 0.219 0.000 2.899 156 T HA 0.298 4.648 4.350 0.000 0.000 0.284 156 T C 0.006 174.835 174.700 0.215 0.000 1.004 156 T CA -0.753 61.489 62.100 0.236 0.000 1.043 156 T CB 1.248 70.299 68.868 0.306 0.000 1.013 156 T HN 0.376 nan 8.240 nan 0.000 0.518 157 D N 1.554 122.057 120.400 0.172 0.000 2.419 157 D HA 0.109 4.749 4.640 0.000 0.000 0.236 157 D C 0.555 176.969 176.300 0.190 0.000 1.165 157 D CA 0.061 54.155 54.000 0.158 0.000 0.882 157 D CB 0.616 41.488 40.800 0.121 0.000 1.201 157 D HN 0.748 nan 8.370 nan 0.000 0.443 158 K N -0.606 119.914 120.400 0.200 0.000 2.326 158 K HA 0.321 4.641 4.320 0.000 0.000 0.275 158 K C -0.304 176.377 176.600 0.135 0.000 1.018 158 K CA -0.371 56.052 56.287 0.226 0.000 0.962 158 K CB 0.464 33.155 32.500 0.318 0.000 0.953 158 K HN 0.374 nan 8.250 nan 0.000 0.475 159 T N -1.078 113.531 114.554 0.093 0.000 2.916 159 T HA 0.408 4.758 4.350 0.000 0.000 0.292 159 T C -0.368 174.314 174.700 -0.030 0.000 1.055 159 T CA -1.085 61.038 62.100 0.039 0.000 1.009 159 T CB 1.522 70.420 68.868 0.050 0.000 1.118 159 T HN 0.338 nan 8.240 nan 0.000 0.497 160 V N 2.118 122.008 119.914 -0.040 0.000 2.439 160 V HA 0.496 4.616 4.120 0.000 0.000 0.282 160 V C -0.116 175.940 176.094 -0.063 0.000 1.039 160 V CA -0.832 61.416 62.300 -0.086 0.000 0.913 160 V CB 1.109 32.886 31.823 -0.076 0.000 0.983 160 V HN 0.850 nan 8.190 nan 0.000 0.460 161 L N 3.823 124.996 121.223 -0.082 0.000 2.322 161 L HA 0.661 5.001 4.340 0.000 0.000 0.281 161 L C -0.964 175.881 176.870 -0.041 0.000 1.014 161 L CA -0.334 54.482 54.840 -0.039 0.000 0.815 161 L CB 1.780 43.832 42.059 -0.013 0.000 1.247 161 L HN 0.667 nan 8.230 nan 0.000 0.421 162 D N 5.658 126.050 120.400 -0.013 0.000 2.453 162 D HA 0.327 4.967 4.640 0.000 0.000 0.238 162 D C -0.749 175.574 176.300 0.037 0.000 1.088 162 D CA -0.193 53.804 54.000 -0.005 0.000 0.854 162 D CB 1.220 42.008 40.800 -0.020 0.000 1.076 162 D HN 0.409 nan 8.370 nan 0.000 0.533 163 M N 4.395 124.050 119.600 0.092 0.000 2.664 163 M HA 0.227 4.707 4.480 0.000 0.000 0.332 163 M C 1.527 177.874 176.300 0.079 0.000 1.354 163 M CA -0.435 54.921 55.300 0.094 0.000 1.399 163 M CB 0.844 33.523 32.600 0.131 0.000 1.224 163 M HN 0.251 nan 8.290 nan 0.000 0.479 164 R N -0.134 120.392 120.500 0.043 0.000 2.339 164 R HA -0.027 4.313 4.340 0.000 0.000 0.199 164 R C 1.255 177.573 176.300 0.029 0.000 1.018 164 R CA 1.225 57.344 56.100 0.032 0.000 1.036 164 R CB -0.566 29.743 30.300 0.016 0.000 0.899 164 R HN 0.609 nan 8.270 nan 0.000 0.473 165 S N 1.164 116.881 115.700 0.028 0.000 2.377 165 S HA -0.010 4.460 4.470 0.000 0.000 0.223 165 S C 1.799 176.409 174.600 0.017 0.000 1.030 165 S CA 0.529 58.739 58.200 0.016 0.000 0.970 165 S CB -0.097 63.107 63.200 0.006 0.000 0.830 165 S HN 0.281 nan 8.310 nan 0.000 0.473 166 M N 1.325 120.943 119.600 0.031 0.000 2.453 166 M HA 0.201 4.681 4.480 0.000 0.000 0.239 166 M C -0.947 175.409 176.300 0.094 0.000 1.151 166 M CA -0.048 55.268 55.300 0.028 0.000 0.989 166 M CB -0.165 32.411 32.600 -0.040 0.000 1.548 166 M HN 0.028 nan 8.290 nan 0.000 0.479 167 D N 1.043 121.498 120.400 0.091 0.000 2.697 167 D HA -0.232 4.408 4.640 0.000 0.000 0.235 167 D C -0.890 175.498 176.300 0.147 0.000 1.167 167 D CA 1.073 55.126 54.000 0.087 0.000 0.656 167 D CB -1.490 39.342 40.800 0.052 0.000 1.025 167 D HN 0.364 nan 8.370 nan 0.000 0.419 168 F N -0.060 119.872 119.950 -0.030 0.000 2.581 168 F HA 0.523 5.050 4.527 0.000 0.000 0.311 168 F C -0.739 175.033 175.800 -0.046 0.000 1.113 168 F CA -0.793 57.184 58.000 -0.037 0.000 0.935 168 F CB 1.523 40.501 39.000 -0.035 0.000 1.232 168 F HN -0.252 nan 8.300 nan 0.000 0.445 169 K N 3.122 123.023 120.400 -0.831 0.000 2.375 169 K HA 0.753 5.073 4.320 0.000 0.000 0.249 169 K C -1.477 174.611 176.600 -0.853 0.000 0.942 169 K CA -0.965 54.953 56.287 -0.615 0.000 0.806 169 K CB 2.272 34.566 32.500 -0.343 0.000 1.227 169 K HN 0.654 nan 8.250 nan 0.000 0.430 170 S N 1.154 116.565 115.700 -0.482 0.000 2.546 170 S HA 0.422 4.892 4.470 0.000 0.000 0.272 170 S C -0.910 173.464 174.600 -0.376 0.000 1.140 170 S CA -1.176 56.778 58.200 -0.411 0.000 0.920 170 S CB 1.087 64.175 63.200 -0.187 0.000 1.083 170 S HN 0.473 nan 8.310 nan 0.000 0.476 171 N N 1.700 120.049 118.700 -0.586 0.000 2.483 171 N HA 0.698 5.438 4.740 0.000 0.000 0.269 171 N C -0.105 174.919 175.510 -0.809 0.000 1.209 171 N CA -0.080 52.531 53.050 -0.731 0.000 0.969 171 N CB 1.665 39.489 38.487 -1.105 0.000 1.173 171 N HN 0.982 nan 8.380 nan 0.000 0.475 172 S N -1.169 114.288 115.700 -0.405 0.000 2.636 172 S HA 0.847 5.317 4.470 0.000 0.000 0.268 172 S C -1.610 173.134 174.600 0.240 0.000 1.159 172 S CA -0.839 57.324 58.200 -0.063 0.000 0.815 172 S CB 1.573 64.773 63.200 -0.000 0.000 1.130 172 S HN 0.778 nan 8.310 nan 0.000 0.471 173 A N 0.026 123.060 122.820 0.357 0.000 2.610 173 A HA 0.843 5.163 4.320 0.000 0.000 0.291 173 A C -1.676 176.215 177.584 0.512 0.000 1.086 173 A CA -0.694 51.596 52.037 0.421 0.000 0.677 173 A CB 1.422 20.712 19.000 0.483 0.000 1.278 173 A HN 1.563 nan 8.150 nan 0.000 0.414 174 V N 0.094 120.331 119.914 0.537 0.000 2.686 174 V HA 0.778 4.898 4.120 0.000 0.000 0.306 174 V C -0.044 176.393 176.094 0.572 0.000 1.065 174 V CA 0.024 62.661 62.300 0.562 0.000 0.894 174 V CB 1.718 33.801 31.823 0.434 0.000 1.004 174 V HN 1.773 nan 8.190 nan 0.000 0.424 175 A N 4.557 127.676 122.820 0.497 0.000 2.371 175 A HA 1.012 5.332 4.320 0.000 0.000 0.311 175 A C -1.293 176.570 177.584 0.464 0.000 1.068 175 A CA -0.559 51.617 52.037 0.232 0.000 0.744 175 A CB 1.317 20.157 19.000 -0.265 0.000 1.239 175 A HN 1.362 nan 8.150 nan 0.000 0.435 176 W N 0.759 122.036 121.300 -0.039 0.000 3.075 176 W HA 0.808 5.468 4.660 0.000 0.000 0.334 176 W C -0.797 175.426 176.519 -0.493 0.000 1.243 176 W CA -0.635 56.628 57.345 -0.136 0.000 1.170 176 W CB 1.149 30.641 29.460 0.053 0.000 1.452 176 W HN 0.833 nan 8.180 nan 0.000 0.572 177 S N 0.597 116.053 115.700 -0.407 0.000 2.536 177 S HA 0.168 4.638 4.470 0.000 0.000 0.271 177 S C -0.048 174.538 174.600 -0.023 0.000 1.134 177 S CA -0.498 57.407 58.200 -0.492 0.000 0.897 177 S CB 1.453 64.025 63.200 -1.047 0.000 1.094 177 S HN 0.645 nan 8.310 nan 0.000 0.473 178 N N 2.837 121.557 118.700 0.033 0.000 2.309 178 N HA -0.012 4.728 4.740 0.000 0.000 0.182 178 N C 0.911 176.451 175.510 0.051 0.000 1.018 178 N CA 1.274 54.378 53.050 0.091 0.000 0.876 178 N CB -0.049 38.499 38.487 0.101 0.000 0.972 178 N HN 0.442 nan 8.380 nan 0.000 0.434 179 K N -0.569 119.831 120.400 0.000 0.000 2.797 179 K HA -0.001 4.319 4.320 0.000 0.000 0.307 179 K C 0.936 177.584 176.600 0.080 0.000 1.072 179 K CA 0.443 56.745 56.287 0.025 0.000 0.981 179 K CB -0.379 32.120 32.500 -0.001 0.000 1.078 179 K HN 0.077 nan 8.250 nan 0.000 0.459 180 S N -0.691 115.060 115.700 0.086 0.000 2.456 180 S HA -0.022 4.448 4.470 0.000 0.000 0.282 180 S C 0.457 175.101 174.600 0.073 0.000 1.057 180 S CA 0.404 58.651 58.200 0.078 0.000 1.321 180 S CB -0.024 63.204 63.200 0.047 0.000 1.117 180 S HN 0.521 nan 8.310 nan 0.000 0.584 181 D N 0.674 121.119 120.400 0.075 0.000 2.346 181 D HA 0.124 4.764 4.640 0.000 0.000 0.206 181 D C 0.527 176.869 176.300 0.070 0.000 1.001 181 D CA -0.207 53.823 54.000 0.051 0.000 0.871 181 D CB -0.623 40.194 40.800 0.028 0.000 0.943 181 D HN 0.474 nan 8.370 nan 0.000 0.518 182 F N 1.920 121.848 119.950 -0.036 0.000 2.541 182 F HA 0.416 4.943 4.527 -0.000 0.000 0.378 182 F C -0.163 175.624 175.800 -0.021 0.000 1.068 182 F CA -0.620 57.353 58.000 -0.044 0.000 1.199 182 F CB 0.352 39.320 39.000 -0.054 0.000 1.091 182 F HN 0.056 nan 8.300 nan 0.000 0.555 183 A N 5.064 127.482 122.820 -0.670 0.000 2.527 183 A HA 0.418 4.738 4.320 0.000 0.000 0.293 183 A C 0.398 177.573 177.584 -0.682 0.000 1.117 183 A CA -0.629 51.038 52.037 -0.616 0.000 0.723 183 A CB 0.686 19.525 19.000 -0.268 0.000 1.313 183 A HN 0.939 nan 8.150 nan 0.000 0.411 184 c N 0.334 118.688 118.600 -0.410 0.000 2.409 184 c HA 0.014 4.584 4.570 0.000 0.000 0.284 184 c C 2.961 177.054 174.090 0.005 0.000 1.354 184 c CA 1.517 57.750 56.329 -0.160 0.000 1.787 184 c CB -1.618 40.902 42.510 0.017 0.000 1.900 184 c HN 0.906 nan 8.230 nan 0.000 0.520 185 A N 2.216 124.963 122.820 -0.122 0.000 1.972 185 A HA -0.184 4.136 4.320 0.000 0.000 0.219 185 A C 1.779 179.219 177.584 -0.240 0.000 1.169 185 A CA 2.202 54.073 52.037 -0.275 0.000 0.635 185 A CB -0.468 18.346 19.000 -0.311 0.000 0.810 185 A HN 0.766 nan 8.150 nan 0.000 0.446 186 N N -1.242 117.346 118.700 -0.186 0.000 2.184 186 N HA 0.340 5.080 4.740 0.000 0.000 0.206 186 N C 1.191 176.649 175.510 -0.087 0.000 1.151 186 N CA 0.895 53.866 53.050 -0.132 0.000 0.878 186 N CB -0.366 38.048 38.487 -0.122 0.000 1.014 186 N HN 0.217 nan 8.380 nan 0.000 0.512 187 A N 0.624 123.365 122.820 -0.133 0.000 1.892 187 A HA -0.064 4.256 4.320 0.000 0.000 0.218 187 A C 0.999 178.399 177.584 -0.307 0.000 1.188 187 A CA 1.212 53.151 52.037 -0.163 0.000 0.631 187 A CB -0.945 17.871 19.000 -0.307 0.000 0.822 187 A HN 0.319 nan 8.150 nan 0.000 0.447 188 F N -0.423 119.515 119.950 -0.021 0.000 2.668 188 F HA 0.189 4.716 4.527 -0.000 0.000 0.297 188 F C 1.475 177.215 175.800 -0.100 0.000 1.124 188 F CA -0.360 57.584 58.000 -0.093 0.000 1.353 188 F CB -0.325 38.520 39.000 -0.258 0.000 0.992 188 F HN 0.095 nan 8.300 nan 0.000 0.524 189 N N 0.910 119.628 118.700 0.031 0.000 2.133 189 N HA -0.275 4.465 4.740 0.000 0.000 0.193 189 N C 1.692 177.198 175.510 -0.008 0.000 1.012 189 N CA 1.323 54.369 53.050 -0.007 0.000 0.871 189 N CB -0.336 38.131 38.487 -0.033 0.000 1.011 189 N HN 0.127 nan 8.380 nan 0.000 0.435 190 N N -0.348 118.349 118.700 -0.005 0.000 2.550 190 N HA 0.038 4.778 4.740 0.000 0.000 0.186 190 N C -0.735 174.779 175.510 0.005 0.000 1.110 190 N CA 0.276 53.320 53.050 -0.009 0.000 0.912 190 N CB 0.116 38.590 38.487 -0.022 0.000 0.968 190 N HN 0.017 nan 8.380 nan 0.000 0.448 191 S N -0.259 115.452 115.700 0.019 0.000 2.509 191 S HA 0.458 4.928 4.470 0.000 0.000 0.297 191 S C -0.026 174.558 174.600 -0.027 0.000 1.118 191 S CA -0.673 57.529 58.200 0.003 0.000 1.074 191 S CB 1.430 64.634 63.200 0.007 0.000 1.038 191 S HN 0.077 nan 8.310 nan 0.000 0.498 192 I N 3.272 123.827 120.570 -0.025 0.000 2.505 192 I HA 0.155 4.325 4.170 0.000 0.000 0.287 192 I C -0.577 175.509 176.117 -0.051 0.000 1.104 192 I CA 0.343 61.628 61.300 -0.026 0.000 1.387 192 I CB 0.150 38.145 38.000 -0.008 0.000 1.404 192 I HN 0.370 nan 8.210 nan 0.000 0.528 193 I N 9.232 129.766 120.570 -0.060 0.000 2.545 193 I HA 0.420 4.590 4.170 0.000 0.000 0.292 193 I C -2.198 173.915 176.117 -0.008 0.000 1.040 193 I CA -2.371 58.870 61.300 -0.098 0.000 1.068 193 I CB 1.790 39.643 38.000 -0.246 0.000 1.251 193 I HN 0.307 nan 8.210 nan 0.000 0.424 194 P HA 0.004 nan 4.420 nan 0.000 0.261 194 P C 0.286 177.628 177.300 0.070 0.000 1.173 194 P CA 0.205 63.346 63.100 0.069 0.000 0.760 194 P CB 0.565 32.330 31.700 0.109 0.000 0.783 195 E N 1.896 122.133 120.200 0.062 0.000 2.338 195 E HA -0.165 4.185 4.350 0.000 0.000 0.197 195 E C 0.433 177.089 176.600 0.092 0.000 1.007 195 E CA 1.090 57.531 56.400 0.069 0.000 0.849 195 E CB -0.435 29.294 29.700 0.048 0.000 0.774 195 E HN 0.527 nan 8.360 nan 0.000 0.506 196 D N -1.783 118.672 120.400 0.091 0.000 2.491 196 D HA 0.024 4.664 4.640 0.000 0.000 0.228 196 D C -0.442 175.930 176.300 0.121 0.000 1.183 196 D CA -0.229 53.831 54.000 0.100 0.000 0.827 196 D CB -0.068 40.777 40.800 0.074 0.000 0.989 196 D HN -0.226 nan 8.370 nan 0.000 0.494 197 T N 1.132 115.761 114.554 0.124 0.000 2.817 197 T HA 0.029 4.379 4.350 0.000 0.000 0.295 197 T C -0.244 174.483 174.700 0.046 0.000 0.958 197 T CA -0.415 61.715 62.100 0.050 0.000 1.157 197 T CB 0.077 68.903 68.868 -0.070 0.000 0.898 197 T HN 0.118 nan 8.240 nan 0.000 0.536 198 F N 4.744 124.591 119.950 -0.172 0.000 2.502 198 F HA 0.348 4.875 4.527 -0.000 0.000 0.371 198 F C -0.739 174.862 175.800 -0.333 0.000 1.083 198 F CA -1.692 56.223 58.000 -0.141 0.000 1.174 198 F CB -0.408 38.538 39.000 -0.091 0.000 1.096 198 F HN 0.457 nan 8.300 nan 0.000 0.545 199 F N 7.707 127.434 119.950 -0.371 0.000 2.363 199 F HA 0.343 4.870 4.527 -0.000 0.000 0.366 199 F C -1.756 173.712 175.800 -0.552 0.000 1.083 199 F CA -1.846 55.888 58.000 -0.444 0.000 1.176 199 F CB -0.074 38.802 39.000 -0.207 0.000 1.432 199 F HN 0.375 nan 8.300 nan 0.000 0.482 200 P HA 0.177 nan 4.420 nan 0.000 0.272 200 P C 0.186 177.415 177.300 -0.118 0.000 1.240 200 P CA -0.176 62.654 63.100 -0.449 0.000 0.791 200 P CB 1.020 32.466 31.700 -0.422 0.000 0.978 201 S N 0.000 115.684 115.700 -0.026 0.000 2.498 201 S HA 0.000 4.470 4.470 0.000 0.000 0.327 201 S CA 0.000 58.203 58.200 0.005 0.000 1.107 201 S CB 0.000 63.217 63.200 0.029 0.000 0.593 201 S HN 0.000 nan 8.310 nan 0.000 0.517