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 2vlr_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 0.000 176.073 176.000 0.122 0.000 1.003 3 Q CA 0.000 55.834 55.803 0.052 0.000 1.022 3 Q CB 0.000 28.756 28.738 0.031 0.000 1.108 4 L N 2.445 123.773 121.223 0.176 0.000 2.505 4 L HA 0.592 4.932 4.340 0.000 0.000 0.266 4 L C -1.321 175.647 176.870 0.163 0.000 0.954 4 L CA -0.530 54.395 54.840 0.142 0.000 0.852 4 L CB 1.881 43.995 42.059 0.091 0.000 1.282 4 L HN 0.433 nan 8.230 nan 0.000 0.403 5 L N 2.959 124.230 121.223 0.081 0.000 2.322 5 L HA 0.555 4.895 4.340 0.000 0.000 0.281 5 L C -0.290 176.587 176.870 0.012 0.000 1.014 5 L CA -0.319 54.519 54.840 -0.004 0.000 0.815 5 L CB 2.108 44.065 42.059 -0.170 0.000 1.247 5 L HN 0.608 nan 8.230 nan 0.000 0.421 6 E N 3.558 123.773 120.200 0.025 0.000 2.210 6 E HA 0.356 4.706 4.350 0.000 0.000 0.266 6 E C -1.384 175.250 176.600 0.057 0.000 0.883 6 E CA -0.636 55.790 56.400 0.043 0.000 0.761 6 E CB 1.677 31.409 29.700 0.054 0.000 1.156 6 E HN 0.543 nan 8.360 nan 0.000 0.412 7 Q N 1.795 121.634 119.800 0.064 0.000 2.282 7 Q HA 0.460 4.800 4.340 0.000 0.000 0.260 7 Q C -1.237 174.837 176.000 0.124 0.000 0.964 7 Q CA -0.703 55.163 55.803 0.106 0.000 0.880 7 Q CB 2.279 31.071 28.738 0.091 0.000 1.286 7 Q HN 0.392 nan 8.270 nan 0.000 0.445 8 S N 2.232 118.047 115.700 0.192 0.000 2.546 8 S HA 0.605 5.075 4.470 0.000 0.000 0.272 8 S C -2.663 172.102 174.600 0.275 0.000 1.140 8 S CA -1.413 56.902 58.200 0.192 0.000 0.920 8 S CB 1.377 64.668 63.200 0.153 0.000 1.083 8 S HN 0.359 nan 8.310 nan 0.000 0.476 9 P HA 0.275 nan 4.420 nan 0.000 0.276 9 P C 0.057 177.401 177.300 0.073 0.000 1.261 9 P CA -0.264 62.918 63.100 0.138 0.000 0.800 9 P CB 0.562 32.349 31.700 0.145 0.000 1.066 10 Q N -0.505 119.323 119.800 0.046 0.000 2.172 10 Q HA 0.034 4.374 4.340 0.000 0.000 0.200 10 Q C -0.102 175.615 176.000 -0.471 0.000 0.964 10 Q CA 1.362 57.067 55.803 -0.165 0.000 0.855 10 Q CB -0.158 28.520 28.738 -0.100 0.000 0.918 10 Q HN 0.454 nan 8.270 nan 0.000 0.444 11 F N -0.189 119.809 119.950 0.081 0.000 2.569 11 F HA 0.481 5.008 4.527 0.000 0.000 0.312 11 F C -0.866 174.972 175.800 0.064 0.000 1.109 11 F CA -1.144 56.899 58.000 0.072 0.000 0.919 11 F CB 1.902 40.938 39.000 0.060 0.000 1.211 11 F HN -0.185 nan 8.300 nan 0.000 0.446 12 L N 2.373 123.729 121.223 0.222 0.000 2.470 12 L HA 0.681 5.021 4.340 0.000 0.000 0.268 12 L C -1.113 175.830 176.870 0.122 0.000 0.964 12 L CA -0.084 54.840 54.840 0.140 0.000 0.839 12 L CB 2.155 44.260 42.059 0.075 0.000 1.276 12 L HN 0.490 nan 8.230 nan 0.000 0.403 13 S N 5.079 120.836 115.700 0.096 0.000 2.733 13 S HA 0.826 5.296 4.470 0.000 0.000 0.307 13 S C -0.608 174.018 174.600 0.043 0.000 1.127 13 S CA -0.488 57.756 58.200 0.073 0.000 1.097 13 S CB 0.151 63.395 63.200 0.074 0.000 1.003 13 S HN 0.528 nan 8.310 nan 0.000 0.477 14 I N 1.578 122.163 120.570 0.025 0.000 3.457 14 I HA 0.711 4.881 4.170 0.000 0.000 0.307 14 I C -0.756 175.359 176.117 -0.005 0.000 1.138 14 I CA -1.026 60.278 61.300 0.006 0.000 0.974 14 I CB 0.670 38.664 38.000 -0.010 0.000 1.324 14 I HN 0.270 nan 8.210 nan 0.000 0.485 15 Q N 1.090 120.881 119.800 -0.015 0.000 2.245 15 Q HA 0.321 4.661 4.340 0.000 0.000 0.256 15 Q C -0.677 175.303 176.000 -0.034 0.000 0.942 15 Q CA -0.654 55.134 55.803 -0.024 0.000 0.896 15 Q CB 1.591 30.315 28.738 -0.023 0.000 1.272 15 Q HN 0.760 nan 8.270 nan 0.000 0.442 16 E N 0.126 120.303 120.200 -0.039 0.000 2.652 16 E HA 0.071 4.421 4.350 0.000 0.000 0.255 16 E C 0.546 177.120 176.600 -0.044 0.000 0.952 16 E CA 1.157 57.531 56.400 -0.044 0.000 0.947 16 E CB -0.103 29.568 29.700 -0.048 0.000 0.912 16 E HN 0.805 nan 8.360 nan 0.000 0.489 17 G N 3.480 112.250 108.800 -0.050 0.000 2.195 17 G HA2 -0.262 3.698 3.960 0.000 0.000 0.246 17 G HA3 -0.262 3.698 3.960 0.000 0.000 0.246 17 G C -0.071 174.797 174.900 -0.053 0.000 0.984 17 G CA 0.208 45.278 45.100 -0.049 0.000 0.633 17 G HN 0.620 nan 8.290 nan 0.000 0.525 18 E N 1.030 121.196 120.200 -0.056 0.000 2.390 18 E HA 0.289 4.639 4.350 0.000 0.000 0.261 18 E C -0.235 176.309 176.600 -0.094 0.000 1.076 18 E CA -0.238 56.127 56.400 -0.059 0.000 0.905 18 E CB 0.463 30.134 29.700 -0.049 0.000 0.984 18 E HN 0.351 nan 8.360 nan 0.000 0.427 19 N N 1.797 120.446 118.700 -0.085 0.000 2.443 19 N HA 0.477 5.217 4.740 0.000 0.000 0.295 19 N C -0.479 174.959 175.510 -0.121 0.000 1.076 19 N CA -0.492 52.477 53.050 -0.136 0.000 0.919 19 N CB 1.319 39.794 38.487 -0.021 0.000 1.176 19 N HN 0.316 nan 8.380 nan 0.000 0.487 20 L N -1.886 119.186 121.223 -0.252 0.000 2.540 20 L HA 0.785 5.125 4.340 0.000 0.000 0.256 20 L C -0.722 176.040 176.870 -0.180 0.000 1.001 20 L CA -0.618 54.122 54.840 -0.166 0.000 0.843 20 L CB 1.982 43.934 42.059 -0.179 0.000 1.436 20 L HN 0.262 nan 8.230 nan 0.000 0.410 21 T N 1.182 115.659 114.554 -0.128 0.000 2.916 21 T HA 0.748 5.099 4.350 0.000 0.000 0.298 21 T C -0.784 173.614 174.700 -0.502 0.000 1.031 21 T CA -0.420 61.521 62.100 -0.265 0.000 0.993 21 T CB 1.915 70.672 68.868 -0.185 0.000 1.045 21 T HN 1.027 nan 8.240 nan 0.000 0.454 22 V N 0.653 120.198 119.914 -0.614 0.000 2.864 22 V HA 0.858 4.978 4.120 0.000 0.000 0.314 22 V C -1.807 173.977 176.094 -0.516 0.000 1.073 22 V CA -1.079 60.918 62.300 -0.505 0.000 0.956 22 V CB 1.373 33.073 31.823 -0.205 0.000 1.023 22 V HN 0.840 nan 8.190 nan 0.000 0.435 23 Y N 1.781 122.185 120.300 0.173 0.000 2.509 23 Y HA 0.797 5.347 4.550 0.000 0.000 0.341 23 Y C 0.085 176.129 175.900 0.241 0.000 1.038 23 Y CA -0.690 57.533 58.100 0.206 0.000 1.089 23 Y CB 2.020 40.554 38.460 0.124 0.000 1.241 23 Y HN 0.993 nan 8.280 nan 0.000 0.468 24 c N 2.966 121.785 118.600 0.365 0.000 2.516 24 c HA 0.684 5.254 4.570 0.000 0.000 0.338 24 c C -1.541 172.628 174.090 0.131 0.000 1.132 24 c CA -0.669 55.758 56.329 0.165 0.000 1.310 24 c CB -0.671 41.829 42.510 -0.016 0.000 1.898 24 c HN 0.984 nan 8.230 nan 0.000 0.452 25 N N 2.635 121.390 118.700 0.091 0.000 2.229 25 N HA 0.788 5.528 4.740 0.000 0.000 0.298 25 N C -1.258 174.308 175.510 0.094 0.000 1.114 25 N CA -0.329 52.780 53.050 0.099 0.000 0.776 25 N CB 2.222 40.766 38.487 0.096 0.000 1.501 25 N HN 0.684 nan 8.380 nan 0.000 0.474 26 S N -0.798 114.984 115.700 0.136 0.000 2.618 26 S HA 0.478 4.948 4.470 0.000 0.000 0.277 26 S C 0.077 174.758 174.600 0.134 0.000 1.138 26 S CA -0.545 57.763 58.200 0.180 0.000 0.844 26 S CB 1.382 64.810 63.200 0.379 0.000 1.127 26 S HN 0.401 nan 8.310 nan 0.000 0.474 27 S N 0.866 116.630 115.700 0.107 0.000 2.470 27 S HA 0.153 4.623 4.470 0.000 0.000 0.225 27 S C 0.597 175.224 174.600 0.045 0.000 1.006 27 S CA 0.507 58.744 58.200 0.063 0.000 0.934 27 S CB -0.069 63.156 63.200 0.041 0.000 0.778 27 S HN 0.789 nan 8.310 nan 0.000 0.517 28 S N 0.071 115.803 115.700 0.053 0.000 2.638 28 S HA 0.707 5.178 4.470 0.000 0.000 0.302 28 S C -0.522 174.059 174.600 -0.031 0.000 1.096 28 S CA -0.828 57.349 58.200 -0.038 0.000 0.953 28 S CB 1.565 64.686 63.200 -0.133 0.000 1.107 28 S HN -0.068 nan 8.310 nan 0.000 0.503 29 V N 1.829 121.675 119.914 -0.112 0.000 2.546 29 V HA 0.440 4.560 4.120 0.000 0.000 0.284 29 V C -1.034 174.949 176.094 -0.184 0.000 1.050 29 V CA -0.327 61.947 62.300 -0.043 0.000 0.981 29 V CB 0.238 32.031 31.823 -0.051 0.000 0.990 29 V HN 0.761 nan 8.190 nan 0.000 0.474 30 F N 2.422 122.426 119.950 0.089 0.000 2.436 30 F HA 0.326 4.853 4.527 0.001 0.000 0.340 30 F C 1.399 177.299 175.800 0.167 0.000 1.113 30 F CA -0.314 57.757 58.000 0.119 0.000 1.022 30 F CB 2.104 41.185 39.000 0.135 0.000 1.128 30 F HN 0.568 nan 8.300 nan 0.000 0.466 31 S N 0.366 116.198 115.700 0.221 0.000 2.436 31 S HA 0.060 4.530 4.470 0.000 0.000 0.228 31 S C 0.368 175.089 174.600 0.201 0.000 1.014 31 S CA 0.609 58.913 58.200 0.173 0.000 0.950 31 S CB -0.327 62.921 63.200 0.080 0.000 0.784 31 S HN 0.555 nan 8.310 nan 0.000 0.504 32 S N 0.020 115.825 115.700 0.175 0.000 2.541 32 S HA 0.750 5.220 4.470 0.000 0.000 0.271 32 S C -1.251 173.306 174.600 -0.072 0.000 1.133 32 S CA -0.955 57.275 58.200 0.050 0.000 0.876 32 S CB 1.770 64.970 63.200 0.001 0.000 1.105 32 S HN 0.483 nan 8.310 nan 0.000 0.470 33 L N 1.020 122.060 121.223 -0.305 0.000 2.401 33 L HA 0.771 5.111 4.340 0.000 0.000 0.266 33 L C -1.688 174.921 176.870 -0.434 0.000 0.991 33 L CA -0.425 54.144 54.840 -0.451 0.000 0.818 33 L CB 2.146 43.792 42.059 -0.687 0.000 1.321 33 L HN 0.792 nan 8.230 nan 0.000 0.413 34 Q N 2.171 121.707 119.800 -0.441 0.000 2.399 34 Q HA 0.576 4.916 4.340 0.000 0.000 0.276 34 Q C -1.921 173.809 176.000 -0.450 0.000 1.098 34 Q CA -0.019 55.545 55.803 -0.399 0.000 0.827 34 Q CB 2.173 30.718 28.738 -0.323 0.000 1.386 34 Q HN 0.542 nan 8.270 nan 0.000 0.443 35 W N 0.594 121.645 121.300 -0.414 0.000 2.844 35 W HA 0.658 5.319 4.660 0.001 0.000 0.340 35 W C -1.066 175.247 176.519 -0.344 0.000 1.093 35 W CA -0.311 56.914 57.345 -0.200 0.000 1.212 35 W CB 1.266 30.688 29.460 -0.063 0.000 1.422 35 W HN 0.488 nan 8.180 nan 0.000 0.515 36 Y N 0.882 121.360 120.300 0.296 0.000 2.545 36 Y HA 0.569 5.119 4.550 0.000 0.000 0.348 36 Y C -0.117 175.865 175.900 0.137 0.000 1.002 36 Y CA -1.580 56.625 58.100 0.176 0.000 1.039 36 Y CB 2.215 40.760 38.460 0.141 0.000 1.271 36 Y HN 0.206 nan 8.280 nan 0.000 0.467 37 R N 2.298 122.886 120.500 0.147 0.000 2.534 37 R HA 0.419 4.759 4.340 0.000 0.000 0.301 37 R C -1.520 174.729 176.300 -0.084 0.000 0.961 37 R CA -0.610 55.385 56.100 -0.175 0.000 0.871 37 R CB 1.734 31.872 30.300 -0.270 0.000 1.170 37 R HN 0.881 nan 8.270 nan 0.000 0.446 38 Q N 3.355 123.069 119.800 -0.143 0.000 2.321 38 Q HA 0.218 4.558 4.340 0.000 0.000 0.270 38 Q C -1.102 174.845 176.000 -0.087 0.000 1.032 38 Q CA -0.794 54.961 55.803 -0.079 0.000 0.784 38 Q CB 1.821 30.524 28.738 -0.059 0.000 1.264 38 Q HN 0.537 nan 8.270 nan 0.000 0.448 39 E N 4.074 124.241 120.200 -0.054 0.000 2.301 39 E HA 0.337 4.687 4.350 0.000 0.000 0.275 39 E C -2.317 174.270 176.600 -0.022 0.000 1.030 39 E CA -2.133 54.248 56.400 -0.032 0.000 0.852 39 E CB 0.643 30.332 29.700 -0.019 0.000 1.060 39 E HN 0.484 nan 8.360 nan 0.000 0.401 40 P HA 0.052 nan 4.420 nan 0.000 0.268 40 P C 0.619 177.915 177.300 -0.007 0.000 1.204 40 P CA 0.384 63.480 63.100 -0.006 0.000 0.768 40 P CB 0.389 32.095 31.700 0.009 0.000 0.842 41 G N 0.817 109.609 108.800 -0.013 0.000 2.147 41 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 41 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 41 G C -0.078 174.813 174.900 -0.015 0.000 1.005 41 G CA 0.243 45.336 45.100 -0.012 0.000 0.713 41 G HN 0.625 nan 8.290 nan 0.000 0.515 42 E N -1.179 119.008 120.200 -0.021 0.000 2.408 42 E HA 0.608 4.958 4.350 0.000 0.000 0.275 42 E C 0.542 177.127 176.600 -0.026 0.000 0.935 42 E CA 0.110 56.499 56.400 -0.018 0.000 0.775 42 E CB 1.229 30.921 29.700 -0.014 0.000 1.277 42 E HN 0.678 nan 8.360 nan 0.000 0.455 43 G N 2.624 111.413 108.800 -0.018 0.000 2.343 43 G HA2 0.332 4.292 3.960 0.000 0.000 0.254 43 G HA3 0.332 4.292 3.960 0.000 0.000 0.254 43 G C -2.206 172.692 174.900 -0.004 0.000 1.277 43 G CA -0.850 44.239 45.100 -0.018 0.000 0.909 43 G HN 0.280 nan 8.290 nan 0.000 0.502 44 P HA 0.140 nan 4.420 nan 0.000 0.267 44 P C -0.306 177.085 177.300 0.153 0.000 1.200 44 P CA -0.245 62.881 63.100 0.044 0.000 0.772 44 P CB 0.939 32.609 31.700 -0.050 0.000 0.855 45 V N 4.163 124.193 119.914 0.193 0.000 2.384 45 V HA 0.206 4.326 4.120 0.000 0.000 0.287 45 V C 0.248 176.447 176.094 0.176 0.000 1.020 45 V CA -0.824 61.571 62.300 0.158 0.000 0.850 45 V CB 1.322 33.188 31.823 0.073 0.000 0.987 45 V HN 0.400 nan 8.190 nan 0.000 0.436 46 L N 5.459 126.728 121.223 0.077 0.000 2.410 46 L HA 0.325 4.665 4.340 0.000 0.000 0.273 46 L C 0.560 177.320 176.870 -0.184 0.000 1.152 46 L CA 0.771 55.446 54.840 -0.274 0.000 0.855 46 L CB 0.564 42.476 42.059 -0.245 0.000 1.129 46 L HN 0.633 nan 8.230 nan 0.000 0.463 47 L N 4.887 125.961 121.223 -0.250 0.000 2.577 47 L HA 0.413 4.753 4.340 0.000 0.000 0.225 47 L C -0.046 176.651 176.870 -0.288 0.000 1.053 47 L CA -0.008 54.749 54.840 -0.137 0.000 0.866 47 L CB 0.402 42.480 42.059 0.033 0.000 1.132 47 L HN 0.478 nan 8.230 nan 0.000 0.486 48 V N -0.919 118.732 119.914 -0.438 0.000 3.098 48 V HA 0.392 4.512 4.120 0.000 0.000 0.294 48 V C -1.463 174.398 176.094 -0.387 0.000 1.351 48 V CA -0.283 61.721 62.300 -0.492 0.000 0.999 48 V CB 2.571 33.787 31.823 -1.013 0.000 1.104 48 V HN 0.013 nan 8.190 nan 0.000 0.438 49 T N 4.328 118.712 114.554 -0.283 0.000 2.792 49 T HA 0.675 5.025 4.350 0.000 0.000 0.280 49 T C -0.665 173.911 174.700 -0.206 0.000 0.990 49 T CA -0.254 61.703 62.100 -0.238 0.000 0.960 49 T CB 1.377 70.145 68.868 -0.167 0.000 0.939 49 T HN 1.093 nan 8.240 nan 0.000 0.439 50 V N 1.804 121.563 119.914 -0.259 0.000 2.715 50 V HA 0.832 4.952 4.120 0.000 0.000 0.310 50 V C -0.121 175.857 176.094 -0.194 0.000 1.054 50 V CA -0.565 61.602 62.300 -0.223 0.000 0.928 50 V CB 1.710 33.367 31.823 -0.277 0.000 1.007 50 V HN 0.638 nan 8.190 nan 0.000 0.437 51 V N 1.247 121.210 119.914 0.081 0.000 3.161 51 V HA 0.190 4.310 4.120 0.000 0.000 0.228 51 V C 0.889 177.199 176.094 0.360 0.000 1.415 51 V CA 1.001 63.430 62.300 0.215 0.000 1.285 51 V CB 0.738 32.621 31.823 0.100 0.000 1.100 51 V HN 0.954 nan 8.190 nan 0.000 0.478 52 T N 2.041 116.776 114.554 0.302 0.000 2.767 52 T HA 0.536 4.886 4.350 0.000 0.000 0.288 52 T C 0.506 175.300 174.700 0.157 0.000 0.963 52 T CA 0.112 62.321 62.100 0.182 0.000 1.019 52 T CB 1.272 70.206 68.868 0.111 0.000 0.923 52 T HN 0.435 nan 8.240 nan 0.000 0.468 53 G N 0.854 109.623 108.800 -0.052 0.000 2.254 53 G HA2 0.392 4.352 3.960 0.000 0.000 0.253 53 G HA3 0.392 4.352 3.960 0.000 0.000 0.253 53 G C 1.145 176.015 174.900 -0.050 0.000 1.246 53 G CA 0.084 45.059 45.100 -0.209 0.000 0.946 53 G HN 1.302 nan 8.290 nan 0.000 0.474 54 G N 1.579 110.375 108.800 -0.006 0.000 2.195 54 G HA2 -0.256 3.704 3.960 0.000 0.000 0.246 54 G HA3 -0.256 3.704 3.960 0.000 0.000 0.246 54 G C 0.471 175.432 174.900 0.101 0.000 0.984 54 G CA 0.504 45.634 45.100 0.050 0.000 0.633 54 G HN 1.238 nan 8.290 nan 0.000 0.525 55 E N 0.350 120.644 120.200 0.157 0.000 2.392 55 E HA 0.481 4.831 4.350 0.000 0.000 0.264 55 E C -0.184 176.508 176.600 0.152 0.000 1.024 55 E CA -0.416 56.072 56.400 0.147 0.000 0.903 55 E CB 1.480 31.270 29.700 0.149 0.000 0.963 55 E HN 0.293 nan 8.360 nan 0.000 0.432 56 V N 3.076 123.055 119.914 0.109 0.000 2.555 56 V HA 0.414 4.534 4.120 0.000 0.000 0.302 56 V C -0.113 176.044 176.094 0.105 0.000 1.038 56 V CA -0.804 61.558 62.300 0.103 0.000 0.887 56 V CB 1.523 33.382 31.823 0.060 0.000 0.991 56 V HN 0.678 nan 8.190 nan 0.000 0.434 57 K N 3.014 123.503 120.400 0.149 0.000 2.426 57 K HA 0.688 5.008 4.320 0.000 0.000 0.251 57 K C -1.219 175.504 176.600 0.205 0.000 0.941 57 K CA -0.955 55.430 56.287 0.163 0.000 0.808 57 K CB 2.830 35.428 32.500 0.164 0.000 1.265 57 K HN 0.550 nan 8.250 nan 0.000 0.432 58 K N 2.294 122.778 120.400 0.141 0.000 2.397 58 K HA 0.522 4.842 4.320 0.000 0.000 0.253 58 K C -1.377 175.293 176.600 0.118 0.000 0.932 58 K CA -0.885 55.452 56.287 0.084 0.000 0.795 58 K CB 1.294 33.806 32.500 0.020 0.000 1.159 58 K HN 0.120 nan 8.250 nan 0.000 0.424 59 L N 3.570 124.865 121.223 0.119 0.000 2.470 59 L HA 0.386 4.727 4.340 0.000 0.000 0.268 59 L C 0.405 177.301 176.870 0.042 0.000 0.964 59 L CA -0.470 54.439 54.840 0.115 0.000 0.839 59 L CB 1.130 43.316 42.059 0.213 0.000 1.276 59 L HN 0.769 nan 8.230 nan 0.000 0.403 60 K N 1.906 122.319 120.400 0.022 0.000 1.699 60 K HA -0.308 4.012 4.320 0.000 0.000 0.127 60 K C 0.714 177.291 176.600 -0.039 0.000 1.157 60 K CA 1.950 58.235 56.287 -0.004 0.000 0.341 60 K CB -0.511 31.992 32.500 0.005 0.000 0.645 60 K HN 0.545 nan 8.250 nan 0.000 0.848 61 R N 0.841 121.303 120.500 -0.064 0.000 2.320 61 R HA 0.150 4.490 4.340 0.000 0.000 0.211 61 R C -0.340 175.847 176.300 -0.189 0.000 0.931 61 R CA -0.044 55.992 56.100 -0.107 0.000 1.071 61 R CB -0.028 30.211 30.300 -0.102 0.000 1.025 61 R HN 0.064 nan 8.270 nan 0.000 0.495 62 L N 0.065 121.152 121.223 -0.226 0.000 2.325 62 L HA 0.342 4.682 4.340 0.000 0.000 0.278 62 L C -0.027 176.517 176.870 -0.543 0.000 1.023 62 L CA 0.125 54.685 54.840 -0.466 0.000 0.811 62 L CB 2.136 43.862 42.059 -0.555 0.000 1.249 62 L HN -0.171 nan 8.230 nan 0.000 0.431 63 T N 3.200 117.350 114.554 -0.673 0.000 2.949 63 T HA 0.571 4.921 4.350 0.000 0.000 0.300 63 T C -0.820 173.534 174.700 -0.577 0.000 0.988 63 T CA -0.276 61.559 62.100 -0.441 0.000 0.993 63 T CB 0.348 69.127 68.868 -0.147 0.000 0.984 63 T HN 0.052 nan 8.240 nan 0.000 0.442 64 F N 2.025 121.904 119.950 -0.118 0.000 2.443 64 F HA 0.585 5.112 4.527 0.001 0.000 0.335 64 F C 0.702 176.491 175.800 -0.019 0.000 1.104 64 F CA -0.958 56.962 58.000 -0.132 0.000 1.013 64 F CB 1.307 40.233 39.000 -0.124 0.000 1.136 64 F HN 0.151 nan 8.300 nan 0.000 0.470 65 Q N 2.767 122.686 119.800 0.197 0.000 2.321 65 Q HA 0.332 4.672 4.340 0.000 0.000 0.270 65 Q C -1.653 174.545 176.000 0.329 0.000 1.032 65 Q CA -0.696 55.230 55.803 0.204 0.000 0.784 65 Q CB 2.971 31.786 28.738 0.128 0.000 1.264 65 Q HN 0.541 nan 8.270 nan 0.000 0.448 66 F N 1.624 121.652 119.950 0.131 0.000 2.404 66 F HA 0.478 5.005 4.527 -0.000 0.000 0.354 66 F C 0.683 176.539 175.800 0.094 0.000 1.122 66 F CA -1.110 56.962 58.000 0.120 0.000 1.080 66 F CB 0.986 40.044 39.000 0.096 0.000 1.131 66 F HN 0.575 nan 8.300 nan 0.000 0.471 67 G N 4.755 113.678 108.800 0.206 0.000 2.484 67 G HA2 -0.050 3.910 3.960 0.000 0.000 0.235 67 G HA3 -0.050 3.910 3.960 0.000 0.000 0.235 67 G C 0.810 175.615 174.900 -0.158 0.000 1.282 67 G CA -0.352 44.760 45.100 0.020 0.000 0.857 67 G HN 0.720 nan 8.290 nan 0.000 0.571 68 D N 1.767 122.115 120.400 -0.087 0.000 2.149 68 D HA -0.153 4.487 4.640 0.000 0.000 0.198 68 D C 2.472 178.685 176.300 -0.146 0.000 0.990 68 D CA 1.621 55.557 54.000 -0.107 0.000 0.839 68 D CB 0.052 40.823 40.800 -0.049 0.000 0.948 68 D HN 0.449 nan 8.370 nan 0.000 0.460 69 A N 0.226 122.973 122.820 -0.121 0.000 2.238 69 A HA 0.016 4.337 4.320 0.000 0.000 0.208 69 A C 0.896 178.379 177.584 -0.169 0.000 1.177 69 A CA 0.147 52.117 52.037 -0.111 0.000 0.804 69 A CB -0.214 18.754 19.000 -0.053 0.000 0.823 69 A HN 0.201 nan 8.150 nan 0.000 0.482 70 R N -2.049 118.245 120.500 -0.343 0.000 3.776 70 R HA -0.177 4.164 4.340 0.000 0.000 0.312 70 R C 0.377 176.665 176.300 -0.019 0.000 1.181 70 R CA 1.377 57.156 56.100 -0.535 0.000 0.836 70 R CB -1.982 28.048 30.300 -0.450 0.000 1.324 70 R HN 0.585 nan 8.270 nan 0.000 0.501 71 K N 0.454 120.884 120.400 0.051 0.000 2.355 71 K HA 0.054 4.375 4.320 0.000 0.000 0.198 71 K C -0.123 176.600 176.600 0.206 0.000 1.039 71 K CA 0.913 57.307 56.287 0.179 0.000 1.075 71 K CB 0.479 33.040 32.500 0.101 0.000 0.870 71 K HN 0.400 nan 8.250 nan 0.000 0.540 72 D N -1.589 118.938 120.400 0.211 0.000 2.615 72 D HA 0.318 4.958 4.640 0.000 0.000 0.267 72 D C -1.107 175.411 176.300 0.363 0.000 1.236 72 D CA -0.813 53.328 54.000 0.235 0.000 0.839 72 D CB 1.675 42.589 40.800 0.190 0.000 1.380 72 D HN -0.163 nan 8.370 nan 0.000 0.433 73 S N -0.727 115.181 115.700 0.346 0.000 2.556 73 S HA 0.751 5.222 4.470 0.000 0.000 0.271 73 S C -1.600 173.279 174.600 0.464 0.000 1.135 73 S CA -0.569 57.893 58.200 0.437 0.000 0.858 73 S CB 1.143 64.586 63.200 0.405 0.000 1.114 73 S HN 0.928 nan 8.310 nan 0.000 0.468 74 S N 3.047 118.961 115.700 0.356 0.000 2.542 74 S HA 0.801 5.271 4.470 0.000 0.000 0.293 74 S C -1.289 173.222 174.600 -0.148 0.000 1.089 74 S CA -0.810 57.473 58.200 0.137 0.000 0.961 74 S CB 1.533 64.750 63.200 0.028 0.000 1.062 74 S HN 0.968 nan 8.310 nan 0.000 0.483 75 L N 2.838 123.737 121.223 -0.540 0.000 2.325 75 L HA 0.546 4.886 4.340 0.000 0.000 0.281 75 L C -0.954 175.570 176.870 -0.578 0.000 1.004 75 L CA -0.391 53.959 54.840 -0.817 0.000 0.823 75 L CB 0.842 42.043 42.059 -1.431 0.000 1.236 75 L HN 1.062 nan 8.230 nan 0.000 0.415 76 H N 6.164 124.879 119.070 -0.592 0.000 2.476 76 H HA 0.494 5.050 4.556 0.000 0.000 0.328 76 H C -1.118 173.947 175.328 -0.438 0.000 1.073 76 H CA -0.687 55.096 56.048 -0.441 0.000 1.229 76 H CB 1.514 31.086 29.762 -0.317 0.000 1.432 76 H HN 0.719 nan 8.280 nan 0.000 0.477 77 I N 4.624 124.698 120.570 -0.828 0.000 2.354 77 I HA 0.124 4.294 4.170 0.000 0.000 0.292 77 I C 0.175 175.878 176.117 -0.690 0.000 0.989 77 I CA -0.607 60.308 61.300 -0.642 0.000 1.188 77 I CB 1.803 39.537 38.000 -0.443 0.000 1.342 77 I HN 0.462 nan 8.210 nan 0.000 0.457 78 T N 4.996 119.298 114.554 -0.420 0.000 2.767 78 T HA 0.444 4.794 4.350 0.000 0.000 0.284 78 T C 0.549 175.151 174.700 -0.162 0.000 0.973 78 T CA -0.106 61.851 62.100 -0.238 0.000 0.996 78 T CB 1.327 70.139 68.868 -0.094 0.000 0.927 78 T HN 0.854 nan 8.240 nan 0.000 0.456 79 A N 2.339 125.084 122.820 -0.126 0.000 2.610 79 A HA 0.049 4.369 4.320 0.000 0.000 0.299 79 A C 0.838 178.365 177.584 -0.096 0.000 1.487 79 A CA 0.186 52.169 52.037 -0.090 0.000 0.743 79 A CB -2.048 16.914 19.000 -0.063 0.000 1.070 79 A HN 1.598 nan 8.150 nan 0.000 0.439 80 A N -0.170 122.578 122.820 -0.119 0.000 2.587 80 A HA 0.397 4.717 4.320 0.000 0.000 0.233 80 A C 0.544 178.086 177.584 -0.069 0.000 1.049 80 A CA 1.436 53.408 52.037 -0.109 0.000 0.754 80 A CB 0.069 18.997 19.000 -0.121 0.000 0.977 80 A HN 0.976 nan 8.150 nan 0.000 0.509 81 Q N 1.490 121.258 119.800 -0.053 0.000 2.423 81 Q HA 0.379 4.719 4.340 0.000 0.000 0.278 81 Q C -2.126 173.863 176.000 -0.018 0.000 1.097 81 Q CA -1.834 53.948 55.803 -0.035 0.000 0.809 81 Q CB 2.303 31.022 28.738 -0.033 0.000 1.391 81 Q HN 0.421 nan 8.270 nan 0.000 0.428 82 P HA -0.123 nan 4.420 nan 0.000 0.226 82 P C 0.735 178.040 177.300 0.007 0.000 1.146 82 P CA 1.085 64.181 63.100 -0.006 0.000 0.773 82 P CB 0.153 31.843 31.700 -0.018 0.000 0.772 83 G N -0.956 107.847 108.800 0.006 0.000 2.848 83 G HA2 -0.112 3.848 3.960 0.000 0.000 0.208 83 G HA3 -0.112 3.848 3.960 0.000 0.000 0.208 83 G C 0.858 175.780 174.900 0.038 0.000 1.152 83 G CA 0.162 45.272 45.100 0.016 0.000 0.789 83 G HN 0.203 nan 8.290 nan 0.000 0.531 84 D N 0.185 120.615 120.400 0.051 0.000 2.367 84 D HA 0.023 4.663 4.640 0.000 0.000 0.207 84 D C 0.784 177.198 176.300 0.190 0.000 1.034 84 D CA 0.288 54.359 54.000 0.118 0.000 0.861 84 D CB 0.220 41.053 40.800 0.056 0.000 0.943 84 D HN 0.028 nan 8.370 nan 0.000 0.515 85 T N 1.155 115.775 114.554 0.110 0.000 2.908 85 T HA 0.412 4.763 4.350 0.000 0.000 0.301 85 T C 0.666 175.416 174.700 0.084 0.000 1.019 85 T CA 0.481 62.648 62.100 0.111 0.000 1.152 85 T CB 0.966 69.872 68.868 0.062 0.000 0.966 85 T HN 0.295 nan 8.240 nan 0.000 0.540 86 G N 1.790 110.652 108.800 0.104 0.000 2.356 86 G HA2 0.323 4.284 3.960 0.000 0.000 0.300 86 G HA3 0.323 4.284 3.960 0.000 0.000 0.300 86 G C -1.899 172.986 174.900 -0.025 0.000 1.331 86 G CA -1.162 43.923 45.100 -0.026 0.000 0.905 86 G HN 0.743 nan 8.290 nan 0.000 0.587 87 L N 0.572 121.737 121.223 -0.098 0.000 2.281 87 L HA 0.734 5.075 4.340 0.000 0.000 0.285 87 L C -1.028 175.766 176.870 -0.128 0.000 1.074 87 L CA -0.732 54.088 54.840 -0.034 0.000 0.817 87 L CB 0.075 42.120 42.059 -0.023 0.000 1.168 87 L HN 0.460 nan 8.230 nan 0.000 0.434 88 Y N 5.840 126.221 120.300 0.135 0.000 2.331 88 Y HA 0.567 5.117 4.550 0.000 0.000 0.338 88 Y C -0.388 175.697 175.900 0.309 0.000 0.976 88 Y CA -0.389 57.865 58.100 0.257 0.000 1.137 88 Y CB 1.280 39.885 38.460 0.242 0.000 1.172 88 Y HN 0.428 nan 8.280 nan 0.000 0.478 89 L N 4.669 126.158 121.223 0.443 0.000 2.356 89 L HA 0.574 4.914 4.340 0.000 0.000 0.277 89 L C -0.532 176.402 176.870 0.107 0.000 0.996 89 L CA -0.894 54.117 54.840 0.285 0.000 0.822 89 L CB 1.291 43.518 42.059 0.280 0.000 1.256 89 L HN 0.737 nan 8.230 nan 0.000 0.413 90 c N 1.671 120.069 118.600 -0.337 0.000 2.365 90 c HA 1.008 5.579 4.570 0.000 0.000 0.349 90 c C 0.168 173.936 174.090 -0.536 0.000 1.191 90 c CA -0.510 55.315 56.329 -0.841 0.000 2.114 90 c CB 0.822 42.478 42.510 -1.423 0.000 2.367 90 c HN 0.963 nan 8.230 nan 0.000 0.530 91 A N 1.572 123.992 122.820 -0.667 0.000 2.574 91 A HA 0.989 5.310 4.320 0.000 0.000 0.297 91 A C -0.403 176.809 177.584 -0.620 0.000 1.062 91 A CA 0.215 51.774 52.037 -0.797 0.000 0.686 91 A CB 1.305 19.558 19.000 -1.246 0.000 1.285 91 A HN 2.249 nan 8.150 nan 0.000 0.403 92 G N -0.424 108.077 108.800 -0.498 0.000 2.660 92 G HA2 0.746 4.706 3.960 0.000 0.000 0.294 92 G HA3 0.746 4.706 3.960 0.000 0.000 0.294 92 G C -0.136 174.795 174.900 0.051 0.000 1.369 92 G CA 0.050 44.996 45.100 -0.255 0.000 0.912 92 G HN 1.919 nan 8.290 nan 0.000 0.479 93 A N -0.232 122.675 122.820 0.144 0.000 2.561 93 A HA 0.525 4.846 4.320 0.000 0.000 0.251 93 A C 1.023 178.686 177.584 0.131 0.000 1.062 93 A CA 0.823 52.927 52.037 0.111 0.000 0.761 93 A CB -0.236 18.816 19.000 0.087 0.000 0.986 93 A HN 1.561 nan 8.150 nan 0.000 0.510 94 G N 1.146 109.988 108.800 0.070 0.000 2.389 94 G HA2 0.426 4.386 3.960 0.000 0.000 0.317 94 G HA3 0.426 4.386 3.960 0.000 0.000 0.317 94 G C 1.008 175.912 174.900 0.007 0.000 1.137 94 G CA 0.250 45.377 45.100 0.044 0.000 0.870 94 G HN 1.280 nan 8.290 nan 0.000 0.496 95 S N 0.809 116.498 115.700 -0.018 0.000 2.447 95 S HA -0.100 4.370 4.470 0.000 0.000 0.233 95 S C 1.272 175.867 174.600 -0.008 0.000 1.006 95 S CA 0.812 58.998 58.200 -0.024 0.000 0.957 95 S CB 0.076 63.250 63.200 -0.044 0.000 0.773 95 S HN 0.468 nan 8.310 nan 0.000 0.507 96 Q N 0.838 120.639 119.800 0.001 0.000 2.201 96 Q HA 0.370 4.710 4.340 0.000 0.000 0.217 96 Q C 1.010 177.017 176.000 0.013 0.000 0.860 96 Q CA 0.441 56.248 55.803 0.006 0.000 0.984 96 Q CB 0.072 28.815 28.738 0.009 0.000 1.095 96 Q HN 0.748 nan 8.270 nan 0.000 0.477 97 G N 1.802 110.610 108.800 0.014 0.000 2.142 97 G HA2 -0.247 3.713 3.960 0.000 0.000 0.225 97 G HA3 -0.247 3.713 3.960 0.000 0.000 0.225 97 G C -0.025 174.889 174.900 0.024 0.000 1.015 97 G CA 0.354 45.464 45.100 0.017 0.000 0.716 97 G HN 0.567 nan 8.290 nan 0.000 0.508 98 N N -1.414 117.305 118.700 0.030 0.000 3.167 98 N HA 0.786 5.526 4.740 0.000 0.000 0.323 98 N C -0.421 175.110 175.510 0.034 0.000 1.478 98 N CA -1.405 51.670 53.050 0.042 0.000 0.753 98 N CB 1.305 39.825 38.487 0.055 0.000 1.721 98 N HN 0.091 nan 8.380 nan 0.000 0.618 99 L N 1.109 122.353 121.223 0.034 0.000 2.295 99 L HA 0.426 4.766 4.340 0.000 0.000 0.285 99 L C -0.342 176.512 176.870 -0.025 0.000 1.035 99 L CA -1.136 53.664 54.840 -0.066 0.000 0.806 99 L CB 1.409 43.320 42.059 -0.246 0.000 1.214 99 L HN 0.495 nan 8.230 nan 0.000 0.426 100 I N 3.137 123.684 120.570 -0.039 0.000 2.396 100 I HA 0.188 4.359 4.170 0.000 0.000 0.289 100 I C -0.087 175.939 176.117 -0.151 0.000 1.056 100 I CA 0.314 61.625 61.300 0.018 0.000 1.365 100 I CB 0.101 38.197 38.000 0.161 0.000 1.407 100 I HN 0.337 nan 8.210 nan 0.000 0.509 101 F N 3.203 123.122 119.950 -0.052 0.000 2.450 101 F HA 0.614 5.141 4.527 -0.000 0.000 0.332 101 F C 1.075 176.821 175.800 -0.089 0.000 1.093 101 F CA -0.337 57.606 58.000 -0.095 0.000 1.003 101 F CB 1.896 40.839 39.000 -0.094 0.000 1.151 101 F HN 0.506 nan 8.300 nan 0.000 0.474 102 G N 1.763 110.613 108.800 0.083 0.000 2.528 102 G HA2 0.259 4.219 3.960 0.000 0.000 0.289 102 G HA3 0.259 4.219 3.960 0.000 0.000 0.289 102 G C 0.341 175.287 174.900 0.077 0.000 1.192 102 G CA -0.631 44.495 45.100 0.043 0.000 0.921 102 G HN 0.581 nan 8.290 nan 0.000 0.512 103 K N 0.015 120.438 120.400 0.039 0.000 2.400 103 K HA 0.239 4.559 4.320 0.000 0.000 0.194 103 K C 1.115 177.716 176.600 0.001 0.000 1.033 103 K CA 0.723 57.019 56.287 0.015 0.000 1.021 103 K CB 0.235 32.739 32.500 0.008 0.000 0.808 103 K HN 1.137 nan 8.250 nan 0.000 0.505 104 G N 0.733 109.549 108.800 0.026 0.000 2.555 104 G HA2 -0.155 3.805 3.960 0.000 0.000 0.686 104 G HA3 -0.155 3.805 3.960 0.000 0.000 0.686 104 G C -1.068 173.846 174.900 0.023 0.000 1.275 104 G CA -0.906 44.225 45.100 0.050 0.000 0.871 104 G HN -0.028 nan 8.290 nan 0.000 0.603 105 T N 1.146 115.756 114.554 0.093 0.000 2.815 105 T HA 0.516 4.866 4.350 0.000 0.000 0.289 105 T C 0.144 174.886 174.700 0.071 0.000 1.000 105 T CA -0.539 61.589 62.100 0.046 0.000 0.958 105 T CB 1.489 70.429 68.868 0.120 0.000 0.944 105 T HN 0.669 nan 8.240 nan 0.000 0.442 106 K N 4.033 124.383 120.400 -0.084 0.000 2.267 106 K HA 0.437 4.758 4.320 0.000 0.000 0.282 106 K C -0.829 175.845 176.600 0.124 0.000 1.078 106 K CA -0.704 55.595 56.287 0.020 0.000 0.903 106 K CB 0.449 32.919 32.500 -0.050 0.000 1.111 106 K HN 0.384 nan 8.250 nan 0.000 0.475 107 L N 3.370 124.704 121.223 0.185 0.000 2.295 107 L HA 0.371 4.711 4.340 0.000 0.000 0.285 107 L C -1.143 175.813 176.870 0.144 0.000 1.035 107 L CA 0.203 55.139 54.840 0.160 0.000 0.806 107 L CB 1.809 43.968 42.059 0.167 0.000 1.214 107 L HN 0.526 nan 8.230 nan 0.000 0.426 108 S N 3.937 119.705 115.700 0.113 0.000 2.473 108 S HA 0.727 5.197 4.470 0.000 0.000 0.307 108 S C -0.819 173.811 174.600 0.051 0.000 1.094 108 S CA -0.712 57.538 58.200 0.084 0.000 1.070 108 S CB 1.759 65.009 63.200 0.083 0.000 1.019 108 S HN 0.407 nan 8.310 nan 0.000 0.480 109 V N 3.268 123.202 119.914 0.034 0.000 2.417 109 V HA 0.452 4.572 4.120 0.000 0.000 0.291 109 V C -0.164 175.928 176.094 -0.004 0.000 1.024 109 V CA -0.735 61.569 62.300 0.007 0.000 0.861 109 V CB 1.248 33.068 31.823 -0.005 0.000 0.985 109 V HN 0.739 nan 8.190 nan 0.000 0.436 110 K N 6.149 126.541 120.400 -0.014 0.000 2.164 110 K HA 0.528 4.848 4.320 0.000 0.000 0.258 110 K C -2.614 173.957 176.600 -0.048 0.000 0.951 110 K CA -1.824 54.447 56.287 -0.027 0.000 0.844 110 K CB 2.039 34.529 32.500 -0.017 0.000 1.099 110 K HN 0.424 nan 8.250 nan 0.000 0.435 111 P HA 0.015 nan 4.420 nan 0.000 0.275 111 P C -1.103 176.139 177.300 -0.098 0.000 1.228 111 P CA -0.358 62.684 63.100 -0.095 0.000 0.786 111 P CB 0.581 32.200 31.700 -0.135 0.000 0.927 112 N N 2.720 121.365 118.700 -0.092 0.000 2.411 112 N HA 0.167 4.907 4.740 0.000 0.000 0.259 112 N C -0.080 175.360 175.510 -0.117 0.000 1.103 112 N CA -0.158 52.840 53.050 -0.085 0.000 0.954 112 N CB 0.479 38.929 38.487 -0.062 0.000 1.085 112 N HN 0.309 nan 8.380 nan 0.000 0.485 113 I N 2.849 123.349 120.570 -0.117 0.000 2.282 113 I HA 0.087 4.257 4.170 0.000 0.000 0.290 113 I C 1.655 177.722 176.117 -0.084 0.000 1.090 113 I CA -0.005 61.211 61.300 -0.141 0.000 1.231 113 I CB 0.661 38.568 38.000 -0.155 0.000 1.434 113 I HN 0.372 nan 8.210 nan 0.000 0.487 114 Q N 3.712 123.469 119.800 -0.072 0.000 2.119 114 Q HA -0.025 4.315 4.340 0.000 0.000 0.201 114 Q C -0.026 175.968 176.000 -0.011 0.000 0.972 114 Q CA 1.085 56.869 55.803 -0.031 0.000 0.847 114 Q CB 0.296 29.024 28.738 -0.017 0.000 0.903 114 Q HN 0.591 nan 8.270 nan 0.000 0.433 115 N N 1.099 119.798 118.700 -0.002 0.000 2.727 115 N HA 0.265 5.005 4.740 0.000 0.000 0.252 115 N C -2.749 172.772 175.510 0.019 0.000 1.283 115 N CA -0.922 52.139 53.050 0.020 0.000 0.782 115 N CB 1.517 40.033 38.487 0.047 0.000 1.199 115 N HN 0.023 nan 8.380 nan 0.000 0.520 116 P HA 0.153 nan 4.420 nan 0.000 0.268 116 P C -0.232 177.083 177.300 0.026 0.000 1.205 116 P CA 0.200 63.299 63.100 -0.001 0.000 0.771 116 P CB 0.961 32.664 31.700 0.005 0.000 0.858 117 D N 2.034 122.454 120.400 0.034 0.000 2.945 117 D HA 0.169 4.809 4.640 0.000 0.000 0.340 117 D C -2.452 173.889 176.300 0.068 0.000 1.240 117 D CA -1.881 52.153 54.000 0.057 0.000 0.749 117 D CB 0.103 40.951 40.800 0.079 0.000 1.217 117 D HN 0.141 nan 8.370 nan 0.000 0.514 118 P HA 0.270 nan 4.420 nan 0.000 0.260 118 P C -0.779 176.562 177.300 0.068 0.000 1.185 118 P CA 0.118 63.279 63.100 0.102 0.000 0.763 118 P CB 0.915 32.713 31.700 0.164 0.000 0.776 119 A N 3.427 126.240 122.820 -0.011 0.000 2.574 119 A HA 0.597 4.917 4.320 0.000 0.000 0.297 119 A C -1.210 176.124 177.584 -0.416 0.000 1.062 119 A CA -0.585 51.267 52.037 -0.309 0.000 0.686 119 A CB 1.641 20.382 19.000 -0.430 0.000 1.285 119 A HN 0.249 nan 8.150 nan 0.000 0.403 120 V N 2.113 121.589 119.914 -0.731 0.000 2.448 120 V HA 0.590 4.710 4.120 0.000 0.000 0.295 120 V C -1.226 174.589 176.094 -0.465 0.000 1.025 120 V CA -0.388 61.625 62.300 -0.477 0.000 0.859 120 V CB 0.860 32.431 31.823 -0.420 0.000 0.988 120 V HN 0.770 nan 8.190 nan 0.000 0.431 121 Y N 1.840 122.157 120.300 0.029 0.000 2.562 121 Y HA 0.611 5.161 4.550 0.000 0.000 0.343 121 Y C 0.151 176.103 175.900 0.086 0.000 1.025 121 Y CA -0.973 57.143 58.100 0.026 0.000 1.082 121 Y CB 1.714 40.198 38.460 0.039 0.000 1.264 121 Y HN 0.527 nan 8.280 nan 0.000 0.478 122 Q N 1.593 121.538 119.800 0.242 0.000 2.316 122 Q HA 0.606 4.947 4.340 0.000 0.000 0.264 122 Q C -2.005 174.081 176.000 0.142 0.000 0.987 122 Q CA -0.875 55.035 55.803 0.179 0.000 0.852 122 Q CB 1.138 29.954 28.738 0.129 0.000 1.287 122 Q HN 0.586 nan 8.270 nan 0.000 0.448 123 L N 4.335 125.640 121.223 0.137 0.000 2.329 123 L HA 0.527 4.867 4.340 0.000 0.000 0.279 123 L C -0.303 176.614 176.870 0.078 0.000 1.014 123 L CA -0.630 54.266 54.840 0.093 0.000 0.814 123 L CB 1.316 43.430 42.059 0.092 0.000 1.257 123 L HN 0.592 nan 8.230 nan 0.000 0.424 124 R N 0.725 121.257 120.500 0.053 0.000 2.486 124 R HA 0.383 4.723 4.340 0.000 0.000 0.286 124 R C -0.503 175.813 176.300 0.025 0.000 0.999 124 R CA -0.701 55.425 56.100 0.043 0.000 0.993 124 R CB 0.668 30.989 30.300 0.035 0.000 1.084 124 R HN 0.581 nan 8.270 nan 0.000 0.487 125 D N 1.170 121.582 120.400 0.019 0.000 2.458 125 D HA -0.075 4.565 4.640 0.000 0.000 0.243 125 D C 0.993 177.293 176.300 0.001 0.000 1.146 125 D CA 0.410 54.411 54.000 0.002 0.000 0.877 125 D CB 1.155 41.954 40.800 -0.001 0.000 1.176 125 D HN 0.655 nan 8.370 nan 0.000 0.461 126 S N 3.969 119.665 115.700 -0.006 0.000 2.345 126 S HA -0.146 4.324 4.470 0.000 0.000 0.219 126 S C 1.184 175.782 174.600 -0.005 0.000 1.031 126 S CA 0.747 58.944 58.200 -0.005 0.000 0.984 126 S CB 0.058 63.253 63.200 -0.009 0.000 0.874 126 S HN 0.494 nan 8.310 nan 0.000 0.451 127 K N 1.616 122.011 120.400 -0.008 0.000 3.129 127 K HA 0.329 4.649 4.320 0.000 0.000 0.224 127 K C -0.747 175.849 176.600 -0.006 0.000 1.249 127 K CA -0.114 56.168 56.287 -0.007 0.000 1.177 127 K CB 0.049 32.543 32.500 -0.011 0.000 1.393 127 K HN 0.474 nan 8.250 nan 0.000 0.459 128 S N -1.073 114.626 115.700 -0.002 0.000 2.586 128 S HA 0.179 4.649 4.470 0.000 0.000 0.277 128 S C -1.287 173.318 174.600 0.008 0.000 1.131 128 S CA -0.753 57.448 58.200 0.002 0.000 0.848 128 S CB 1.598 64.798 63.200 -0.001 0.000 1.091 128 S HN 0.096 nan 8.310 nan 0.000 0.453 129 S N 1.693 117.399 115.700 0.010 0.000 2.632 129 S HA 0.606 5.076 4.470 0.000 0.000 0.271 129 S C 0.010 174.622 174.600 0.021 0.000 1.260 129 S CA 0.847 59.056 58.200 0.015 0.000 1.010 129 S CB 0.211 63.420 63.200 0.014 0.000 0.965 129 S HN 1.077 nan 8.310 nan 0.000 0.534 130 D N 0.932 121.349 120.400 0.028 0.000 3.563 130 D HA -0.201 4.439 4.640 0.000 0.000 0.237 130 D C -0.727 175.598 176.300 0.043 0.000 1.680 130 D CA 1.502 55.525 54.000 0.038 0.000 1.151 130 D CB -0.679 40.144 40.800 0.037 0.000 0.751 130 D HN 0.987 nan 8.370 nan 0.000 0.930 131 K N -0.729 119.704 120.400 0.055 0.000 7.156 131 K HA -0.055 4.265 4.320 0.000 0.000 0.723 131 K C -1.066 175.572 176.600 0.064 0.000 2.501 131 K CA 1.378 57.698 56.287 0.056 0.000 1.807 131 K CB -0.923 31.592 32.500 0.026 0.000 1.947 131 K HN 0.828 nan 8.250 nan 0.000 0.300 132 S N 0.745 116.505 115.700 0.099 0.000 2.587 132 S HA 0.761 5.231 4.470 0.000 0.000 0.269 132 S C -0.533 174.178 174.600 0.185 0.000 1.154 132 S CA -0.595 57.677 58.200 0.120 0.000 0.824 132 S CB 1.819 65.096 63.200 0.129 0.000 1.118 132 S HN 1.040 nan 8.310 nan 0.000 0.462 133 V N -1.965 118.060 119.914 0.186 0.000 3.019 133 V HA 0.907 5.027 4.120 0.000 0.000 0.317 133 V C -0.313 175.964 176.094 0.304 0.000 1.094 133 V CA -0.886 61.581 62.300 0.278 0.000 1.000 133 V CB 0.946 32.891 31.823 0.203 0.000 1.060 133 V HN 1.188 nan 8.190 nan 0.000 0.443 134 c N 3.010 121.842 118.600 0.388 0.000 2.351 134 c HA 0.806 5.376 4.570 0.000 0.000 0.326 134 c C -0.330 174.043 174.090 0.471 0.000 1.272 134 c CA -0.378 56.183 56.329 0.387 0.000 1.650 134 c CB 0.480 43.217 42.510 0.380 0.000 2.257 134 c HN 0.910 nan 8.230 nan 0.000 0.505 135 L N 4.008 125.481 121.223 0.416 0.000 2.372 135 L HA 0.593 4.933 4.340 0.000 0.000 0.273 135 L C -1.009 176.057 176.870 0.326 0.000 0.989 135 L CA -0.210 54.866 54.840 0.394 0.000 0.841 135 L CB 0.544 42.799 42.059 0.327 0.000 1.225 135 L HN 0.620 nan 8.230 nan 0.000 0.414 136 F N 4.742 124.709 119.950 0.028 0.000 2.390 136 F HA 0.663 5.190 4.527 0.000 0.000 0.361 136 F C 0.039 175.918 175.800 0.132 0.000 1.124 136 F CA -0.045 57.814 58.000 -0.236 0.000 1.149 136 F CB 0.747 39.162 39.000 -0.975 0.000 1.160 136 F HN 0.596 nan 8.300 nan 0.000 0.501 137 T N 3.742 118.293 114.554 -0.005 0.000 2.883 137 T HA 0.395 4.745 4.350 0.000 0.000 0.296 137 T C -0.630 173.965 174.700 -0.174 0.000 1.117 137 T CA -0.321 61.727 62.100 -0.086 0.000 1.006 137 T CB 1.066 69.987 68.868 0.088 0.000 1.191 137 T HN 0.560 nan 8.240 nan 0.000 0.508 138 D N -0.049 120.165 120.400 -0.310 0.000 3.077 138 D HA -0.138 4.502 4.640 0.000 0.000 0.212 138 D C -0.014 176.139 176.300 -0.245 0.000 1.125 138 D CA 1.394 55.266 54.000 -0.213 0.000 0.970 138 D CB -2.152 38.659 40.800 0.018 0.000 1.110 138 D HN 0.509 nan 8.370 nan 0.000 0.419 139 F N 1.050 120.803 119.950 -0.328 0.000 2.403 139 F HA 0.458 4.985 4.527 0.000 0.000 0.320 139 F C 1.097 176.785 175.800 -0.186 0.000 1.176 139 F CA -1.312 56.516 58.000 -0.287 0.000 1.206 139 F CB 0.409 39.123 39.000 -0.477 0.000 1.235 139 F HN -0.196 nan 8.300 nan 0.000 0.565 140 D N -0.224 120.229 120.400 0.090 0.000 2.371 140 D HA 0.065 4.705 4.640 0.000 0.000 0.242 140 D C 0.521 176.859 176.300 0.063 0.000 1.218 140 D CA -0.573 53.439 54.000 0.020 0.000 0.945 140 D CB 0.846 41.665 40.800 0.032 0.000 1.137 140 D HN 0.529 nan 8.370 nan 0.000 0.464 141 S N -0.334 115.368 115.700 0.002 0.000 2.603 141 S HA -0.071 4.400 4.470 0.000 0.000 0.229 141 S C 0.993 175.628 174.600 0.058 0.000 0.972 141 S CA 0.307 58.518 58.200 0.018 0.000 0.935 141 S CB -0.189 62.996 63.200 -0.025 0.000 0.769 141 S HN 0.413 nan 8.310 nan 0.000 0.536 142 Q N 0.305 120.147 119.800 0.071 0.000 2.319 142 Q HA 0.214 4.555 4.340 0.000 0.000 0.209 142 Q C 0.287 176.332 176.000 0.076 0.000 0.884 142 Q CA 0.234 56.075 55.803 0.063 0.000 0.938 142 Q CB 0.294 29.059 28.738 0.044 0.000 1.098 142 Q HN 0.160 nan 8.270 nan 0.000 0.517 143 T N 1.986 116.610 114.554 0.116 0.000 2.834 143 T HA 0.155 4.505 4.350 0.000 0.000 0.298 143 T C -0.040 174.693 174.700 0.055 0.000 0.966 143 T CA -0.226 61.923 62.100 0.081 0.000 1.141 143 T CB 0.195 69.105 68.868 0.071 0.000 0.905 143 T HN 0.075 nan 8.240 nan 0.000 0.535 144 N N 2.480 121.195 118.700 0.024 0.000 2.455 144 N HA 0.315 5.055 4.740 0.000 0.000 0.280 144 N C -0.720 174.797 175.510 0.012 0.000 1.055 144 N CA -0.375 52.691 53.050 0.027 0.000 0.961 144 N CB 1.431 39.931 38.487 0.022 0.000 1.121 144 N HN 0.264 nan 8.380 nan 0.000 0.476 145 V N 2.213 122.151 119.914 0.041 0.000 2.333 145 V HA 0.253 4.373 4.120 0.000 0.000 0.274 145 V C 0.446 176.589 176.094 0.082 0.000 1.028 145 V CA -0.550 61.795 62.300 0.076 0.000 0.851 145 V CB 0.863 32.769 31.823 0.138 0.000 1.000 145 V HN 0.581 nan 8.190 nan 0.000 0.456 146 S N 4.048 119.790 115.700 0.069 0.000 2.645 146 S HA 0.456 4.926 4.470 0.000 0.000 0.266 146 S C -0.090 174.538 174.600 0.046 0.000 1.258 146 S CA -0.658 57.568 58.200 0.044 0.000 0.990 146 S CB 1.052 64.264 63.200 0.020 0.000 0.967 146 S HN 0.776 nan 8.310 nan 0.000 0.556 147 Q N 0.666 120.473 119.800 0.012 0.000 2.180 147 Q HA 0.470 4.810 4.340 0.000 0.000 0.241 147 Q C 0.021 175.990 176.000 -0.052 0.000 0.970 147 Q CA -0.674 55.120 55.803 -0.017 0.000 0.919 147 Q CB 0.833 29.559 28.738 -0.020 0.000 1.222 147 Q HN 0.773 nan 8.270 nan 0.000 0.482 148 S N -0.126 115.515 115.700 -0.098 0.000 2.592 148 S HA 0.111 4.582 4.470 0.000 0.000 0.271 148 S C 0.508 175.043 174.600 -0.109 0.000 1.326 148 S CA -0.493 57.632 58.200 -0.124 0.000 1.024 148 S CB 0.985 64.067 63.200 -0.197 0.000 0.921 148 S HN 0.738 nan 8.310 nan 0.000 0.527 149 K N 0.307 120.648 120.400 -0.098 0.000 2.418 149 K HA 0.184 4.504 4.320 0.000 0.000 0.195 149 K C -0.669 175.870 176.600 -0.103 0.000 1.035 149 K CA 0.550 56.786 56.287 -0.084 0.000 1.003 149 K CB -0.134 32.327 32.500 -0.065 0.000 0.793 149 K HN 0.611 nan 8.250 nan 0.000 0.494 150 D N -0.076 120.240 120.400 -0.140 0.000 2.168 150 D HA 0.150 4.791 4.640 0.000 0.000 0.246 150 D C -0.188 175.970 176.300 -0.236 0.000 1.050 150 D CA -0.264 53.634 54.000 -0.170 0.000 0.857 150 D CB 1.896 42.585 40.800 -0.185 0.000 1.169 150 D HN 0.003 nan 8.370 nan 0.000 0.453 151 S N 0.797 116.368 115.700 -0.214 0.000 2.562 151 S HA -0.084 4.386 4.470 0.000 0.000 0.221 151 S C 0.865 175.236 174.600 -0.382 0.000 0.975 151 S CA 0.425 58.472 58.200 -0.254 0.000 0.918 151 S CB -0.085 63.023 63.200 -0.153 0.000 0.772 151 S HN 0.571 nan 8.310 nan 0.000 0.531 152 D N -0.287 119.896 120.400 -0.361 0.000 2.349 152 D HA 0.112 4.752 4.640 0.000 0.000 0.214 152 D C 0.079 176.029 176.300 -0.584 0.000 1.063 152 D CA 0.027 53.793 54.000 -0.389 0.000 0.847 152 D CB 0.295 40.969 40.800 -0.209 0.000 0.933 152 D HN 0.137 nan 8.370 nan 0.000 0.513 153 V N 0.826 120.323 119.914 -0.696 0.000 2.540 153 V HA 0.351 4.472 4.120 0.000 0.000 0.302 153 V C -1.286 174.269 176.094 -0.899 0.000 1.035 153 V CA -1.013 60.841 62.300 -0.743 0.000 0.873 153 V CB 1.259 32.805 31.823 -0.461 0.000 0.992 153 V HN 0.018 nan 8.190 nan 0.000 0.428 154 Y N 4.707 124.560 120.300 -0.745 0.000 2.334 154 Y HA 0.682 5.232 4.550 0.000 0.000 0.336 154 Y C 0.046 175.500 175.900 -0.745 0.000 0.960 154 Y CA -0.663 56.921 58.100 -0.860 0.000 1.164 154 Y CB 1.388 38.987 38.460 -1.436 0.000 1.155 154 Y HN 0.434 nan 8.280 nan 0.000 0.478 155 I N 3.579 123.982 120.570 -0.279 0.000 2.418 155 I HA 0.298 4.468 4.170 0.000 0.000 0.287 155 I C 0.193 176.331 176.117 0.036 0.000 1.008 155 I CA -0.841 60.397 61.300 -0.103 0.000 1.104 155 I CB 1.898 39.846 38.000 -0.087 0.000 1.264 155 I HN 0.616 nan 8.210 nan 0.000 0.438 156 T N 0.922 115.575 114.554 0.165 0.000 2.828 156 T HA 0.261 4.611 4.350 0.000 0.000 0.290 156 T C 0.068 174.892 174.700 0.206 0.000 1.019 156 T CA -0.764 61.459 62.100 0.205 0.000 1.031 156 T CB 1.016 70.052 68.868 0.279 0.000 1.001 156 T HN 0.331 nan 8.240 nan 0.000 0.531 157 D N 0.874 121.376 120.400 0.170 0.000 2.371 157 D HA 0.215 4.855 4.640 0.000 0.000 0.242 157 D C 0.424 176.842 176.300 0.197 0.000 1.218 157 D CA -0.308 53.790 54.000 0.164 0.000 0.945 157 D CB 0.558 41.431 40.800 0.123 0.000 1.137 157 D HN 0.756 nan 8.370 nan 0.000 0.464 158 K N -1.135 119.387 120.400 0.203 0.000 2.295 158 K HA 0.405 4.725 4.320 0.000 0.000 0.270 158 K C -0.096 176.580 176.600 0.127 0.000 1.011 158 K CA -0.549 55.867 56.287 0.215 0.000 0.953 158 K CB 0.484 33.158 32.500 0.289 0.000 0.956 158 K HN 0.412 nan 8.250 nan 0.000 0.477 159 T N -1.561 113.045 114.554 0.088 0.000 2.916 159 T HA 0.448 4.799 4.350 0.000 0.000 0.292 159 T C -0.431 174.259 174.700 -0.018 0.000 1.055 159 T CA -1.020 61.105 62.100 0.041 0.000 1.009 159 T CB 1.498 70.398 68.868 0.054 0.000 1.118 159 T HN 0.323 nan 8.240 nan 0.000 0.497 160 V N 3.116 123.012 119.914 -0.031 0.000 2.472 160 V HA 0.594 4.714 4.120 0.000 0.000 0.290 160 V C 0.116 176.180 176.094 -0.050 0.000 1.037 160 V CA -0.957 61.299 62.300 -0.072 0.000 0.908 160 V CB 1.127 32.904 31.823 -0.077 0.000 0.985 160 V HN 0.967 nan 8.190 nan 0.000 0.454 161 L N 2.758 123.944 121.223 -0.062 0.000 2.342 161 L HA 0.826 5.166 4.340 0.000 0.000 0.271 161 L C -1.427 175.424 176.870 -0.032 0.000 1.008 161 L CA -0.408 54.417 54.840 -0.026 0.000 0.818 161 L CB 2.318 44.378 42.059 0.002 0.000 1.296 161 L HN 0.622 nan 8.230 nan 0.000 0.427 162 D N 4.913 125.310 120.400 -0.006 0.000 2.469 162 D HA 0.364 5.004 4.640 0.000 0.000 0.251 162 D C -0.693 175.631 176.300 0.040 0.000 1.173 162 D CA -0.269 53.731 54.000 0.001 0.000 0.882 162 D CB 1.293 42.084 40.800 -0.015 0.000 1.129 162 D HN 0.592 nan 8.370 nan 0.000 0.549 163 M N 4.474 124.130 119.600 0.093 0.000 2.383 163 M HA 0.245 4.725 4.480 0.000 0.000 0.337 163 M C 1.515 177.858 176.300 0.072 0.000 1.422 163 M CA -0.289 55.069 55.300 0.096 0.000 1.333 163 M CB 0.890 33.578 32.600 0.147 0.000 1.488 163 M HN 0.172 nan 8.290 nan 0.000 0.454 164 R N 0.541 121.065 120.500 0.040 0.000 2.092 164 R HA -0.092 4.248 4.340 0.000 0.000 0.231 164 R C 2.261 178.576 176.300 0.026 0.000 1.119 164 R CA 1.822 57.938 56.100 0.027 0.000 0.970 164 R CB -0.449 29.860 30.300 0.015 0.000 0.864 164 R HN 0.721 nan 8.270 nan 0.000 0.440 165 S N 0.377 116.090 115.700 0.022 0.000 2.461 165 S HA -0.005 4.466 4.470 0.000 0.000 0.228 165 S C 1.900 176.511 174.600 0.018 0.000 1.005 165 S CA 0.594 58.803 58.200 0.015 0.000 0.942 165 S CB 0.031 63.235 63.200 0.007 0.000 0.776 165 S HN 0.200 nan 8.310 nan 0.000 0.514 166 M N 0.975 120.594 119.600 0.030 0.000 2.502 166 M HA 0.181 4.662 4.480 0.000 0.000 0.243 166 M C 0.018 176.365 176.300 0.078 0.000 1.130 166 M CA 0.283 55.603 55.300 0.034 0.000 1.055 166 M CB -0.089 32.516 32.600 0.008 0.000 1.457 166 M HN 0.190 nan 8.290 nan 0.000 0.488 167 D N 1.453 121.903 120.400 0.084 0.000 2.828 167 D HA -0.215 4.425 4.640 0.000 0.000 0.241 167 D C -1.385 175.004 176.300 0.149 0.000 1.142 167 D CA 0.759 54.808 54.000 0.082 0.000 0.755 167 D CB -0.754 40.076 40.800 0.049 0.000 1.014 167 D HN 0.320 nan 8.370 nan 0.000 0.420 168 F N 0.776 120.710 119.950 -0.027 0.000 2.596 168 F HA 0.525 5.052 4.527 0.000 0.000 0.311 168 F C -1.214 174.562 175.800 -0.040 0.000 1.116 168 F CA -0.666 57.314 58.000 -0.033 0.000 0.957 168 F CB 1.234 40.216 39.000 -0.031 0.000 1.250 168 F HN -0.172 nan 8.300 nan 0.000 0.444 169 K N 3.246 123.137 120.400 -0.849 0.000 2.385 169 K HA 0.807 5.127 4.320 0.000 0.000 0.248 169 K C -1.476 174.626 176.600 -0.831 0.000 0.955 169 K CA -1.087 54.832 56.287 -0.614 0.000 0.816 169 K CB 2.350 34.648 32.500 -0.337 0.000 1.250 169 K HN 0.646 nan 8.250 nan 0.000 0.434 170 S N 0.721 116.165 115.700 -0.427 0.000 2.543 170 S HA 0.393 4.863 4.470 0.000 0.000 0.271 170 S C -1.005 173.404 174.600 -0.318 0.000 1.148 170 S CA -1.213 56.775 58.200 -0.353 0.000 0.914 170 S CB 1.008 64.117 63.200 -0.151 0.000 1.096 170 S HN 0.504 nan 8.310 nan 0.000 0.471 171 N N 1.897 120.298 118.700 -0.498 0.000 2.530 171 N HA 0.608 5.349 4.740 0.000 0.000 0.277 171 N C -0.345 174.762 175.510 -0.672 0.000 1.168 171 N CA -0.193 52.480 53.050 -0.628 0.000 0.979 171 N CB 1.537 39.426 38.487 -0.996 0.000 1.141 171 N HN 0.937 nan 8.380 nan 0.000 0.459 172 S N -1.161 114.361 115.700 -0.297 0.000 2.537 172 S HA 0.806 5.276 4.470 0.000 0.000 0.270 172 S C -1.161 173.579 174.600 0.233 0.000 1.142 172 S CA -1.025 57.169 58.200 -0.010 0.000 0.870 172 S CB 1.838 65.064 63.200 0.043 0.000 1.112 172 S HN 0.706 nan 8.310 nan 0.000 0.466 173 A N 1.286 124.324 122.820 0.364 0.000 2.384 173 A HA 0.915 5.235 4.320 0.000 0.000 0.312 173 A C -0.955 176.924 177.584 0.491 0.000 1.113 173 A CA -0.922 51.364 52.037 0.414 0.000 0.779 173 A CB 1.580 20.869 19.000 0.480 0.000 1.307 173 A HN 1.209 nan 8.150 nan 0.000 0.436 174 V N 0.250 120.467 119.914 0.505 0.000 2.604 174 V HA 0.789 4.909 4.120 0.000 0.000 0.305 174 V C 0.191 176.616 176.094 0.552 0.000 1.043 174 V CA -0.192 62.436 62.300 0.547 0.000 0.888 174 V CB 1.449 33.541 31.823 0.448 0.000 0.995 174 V HN 1.406 nan 8.190 nan 0.000 0.429 175 A N 4.127 127.251 122.820 0.506 0.000 2.414 175 A HA 1.013 5.333 4.320 0.000 0.000 0.306 175 A C -1.360 176.497 177.584 0.455 0.000 1.054 175 A CA -0.602 51.578 52.037 0.239 0.000 0.724 175 A CB 1.544 20.422 19.000 -0.202 0.000 1.267 175 A HN 1.350 nan 8.150 nan 0.000 0.418 176 W N 0.470 121.789 121.300 0.031 0.000 3.025 176 W HA 0.825 5.486 4.660 0.000 0.000 0.343 176 W C -0.738 175.529 176.519 -0.420 0.000 1.246 176 W CA -0.506 56.793 57.345 -0.076 0.000 1.178 176 W CB 1.051 30.527 29.460 0.028 0.000 1.463 176 W HN 1.090 nan 8.180 nan 0.000 0.578 177 S N 0.221 115.702 115.700 -0.364 0.000 2.565 177 S HA 0.250 4.720 4.470 0.000 0.000 0.274 177 S C -0.501 174.042 174.600 -0.094 0.000 1.144 177 S CA -0.576 57.356 58.200 -0.445 0.000 0.849 177 S CB 1.251 63.797 63.200 -1.090 0.000 1.103 177 S HN 0.594 nan 8.310 nan 0.000 0.455 178 N N 1.375 120.070 118.700 -0.009 0.000 2.368 178 N HA 0.099 4.839 4.740 0.000 0.000 0.176 178 N C -0.154 175.373 175.510 0.029 0.000 1.021 178 N CA 0.431 53.508 53.050 0.045 0.000 0.888 178 N CB -0.075 38.450 38.487 0.063 0.000 0.995 178 N HN 0.514 nan 8.380 nan 0.000 0.437 179 K N 1.041 121.431 120.400 -0.016 0.000 2.579 179 K HA -0.075 4.245 4.320 0.000 0.000 0.277 179 K C 0.884 177.533 176.600 0.081 0.000 0.985 179 K CA 0.278 56.573 56.287 0.013 0.000 1.088 179 K CB 0.423 32.913 32.500 -0.017 0.000 0.836 179 K HN -0.017 nan 8.250 nan 0.000 0.487 180 S N 1.250 116.990 115.700 0.068 0.000 2.528 180 S HA -0.070 4.400 4.470 0.000 0.000 0.219 180 S C 0.923 175.571 174.600 0.080 0.000 0.985 180 S CA 0.722 58.965 58.200 0.072 0.000 0.914 180 S CB 0.118 63.345 63.200 0.044 0.000 0.776 180 S HN 0.639 nan 8.310 nan 0.000 0.526 181 D N -0.436 120.017 120.400 0.088 0.000 2.369 181 D HA 0.011 4.652 4.640 0.000 0.000 0.211 181 D C 0.352 176.704 176.300 0.087 0.000 1.077 181 D CA -0.482 53.557 54.000 0.065 0.000 0.842 181 D CB -0.606 40.215 40.800 0.035 0.000 0.947 181 D HN 0.369 nan 8.370 nan 0.000 0.509 182 F N 2.281 122.224 119.950 -0.011 0.000 2.590 182 F HA 0.293 4.820 4.527 0.000 0.000 0.389 182 F C -0.038 175.762 175.800 -0.000 0.000 1.049 182 F CA -0.221 57.770 58.000 -0.016 0.000 1.199 182 F CB 0.440 39.435 39.000 -0.009 0.000 1.058 182 F HN 0.040 nan 8.300 nan 0.000 0.556 183 A N 5.531 127.946 122.820 -0.675 0.000 2.393 183 A HA 0.394 4.714 4.320 0.000 0.000 0.306 183 A C 0.373 177.560 177.584 -0.663 0.000 1.050 183 A CA -0.751 50.977 52.037 -0.514 0.000 0.724 183 A CB 0.660 19.511 19.000 -0.249 0.000 1.248 183 A HN 1.004 nan 8.150 nan 0.000 0.424 184 c N 1.357 119.723 118.600 -0.391 0.000 2.403 184 c HA -0.074 4.496 4.570 0.000 0.000 0.282 184 c C 2.981 177.069 174.090 -0.002 0.000 1.297 184 c CA 1.501 57.736 56.329 -0.158 0.000 1.785 184 c CB -1.600 40.940 42.510 0.051 0.000 1.963 184 c HN 0.950 nan 8.230 nan 0.000 0.507 185 A N 2.449 125.217 122.820 -0.086 0.000 1.940 185 A HA -0.214 4.106 4.320 0.000 0.000 0.219 185 A C 1.770 179.217 177.584 -0.228 0.000 1.176 185 A CA 2.315 54.238 52.037 -0.190 0.000 0.631 185 A CB -0.563 18.290 19.000 -0.246 0.000 0.814 185 A HN 0.779 nan 8.150 nan 0.000 0.446 186 N N -1.170 117.396 118.700 -0.223 0.000 2.205 186 N HA 0.381 5.121 4.740 0.000 0.000 0.201 186 N C 1.070 176.481 175.510 -0.165 0.000 1.128 186 N CA 0.867 53.807 53.050 -0.184 0.000 0.867 186 N CB -0.244 38.143 38.487 -0.167 0.000 0.996 186 N HN 0.245 nan 8.380 nan 0.000 0.503 187 A N 0.324 123.009 122.820 -0.224 0.000 1.902 187 A HA 0.059 4.379 4.320 0.000 0.000 0.217 187 A C 0.966 178.328 177.584 -0.370 0.000 1.181 187 A CA 0.865 52.732 52.037 -0.282 0.000 0.623 187 A CB -0.771 17.998 19.000 -0.383 0.000 0.818 187 A HN 0.303 nan 8.150 nan 0.000 0.443 188 F N -0.125 119.787 119.950 -0.062 0.000 2.668 188 F HA 0.184 4.711 4.527 0.000 0.000 0.297 188 F C 1.376 177.102 175.800 -0.123 0.000 1.124 188 F CA -0.408 57.514 58.000 -0.129 0.000 1.353 188 F CB -0.013 38.798 39.000 -0.315 0.000 0.992 188 F HN 0.095 nan 8.300 nan 0.000 0.524 189 N N 0.503 119.208 118.700 0.008 0.000 2.430 189 N HA -0.198 4.542 4.740 0.000 0.000 0.186 189 N C 1.482 176.979 175.510 -0.021 0.000 1.032 189 N CA 1.024 54.061 53.050 -0.021 0.000 0.893 189 N CB -0.324 38.132 38.487 -0.052 0.000 0.957 189 N HN 0.400 nan 8.380 nan 0.000 0.442 190 N N -0.783 117.907 118.700 -0.017 0.000 2.415 190 N HA 0.021 4.761 4.740 0.000 0.000 0.176 190 N C -0.514 174.993 175.510 -0.005 0.000 1.042 190 N CA 0.017 53.056 53.050 -0.018 0.000 0.902 190 N CB 0.334 38.803 38.487 -0.030 0.000 0.986 190 N HN 0.086 nan 8.380 nan 0.000 0.447 191 S N 0.314 116.019 115.700 0.009 0.000 2.654 191 S HA 0.349 4.820 4.470 0.000 0.000 0.283 191 S C 0.020 174.611 174.600 -0.014 0.000 1.180 191 S CA -0.855 57.347 58.200 0.004 0.000 1.021 191 S CB 1.472 64.684 63.200 0.021 0.000 1.018 191 S HN -0.005 nan 8.310 nan 0.000 0.532 192 I N 2.153 122.716 120.570 -0.011 0.000 2.494 192 I HA 0.194 4.364 4.170 0.000 0.000 0.289 192 I C -0.481 175.625 176.117 -0.019 0.000 1.106 192 I CA 0.122 61.417 61.300 -0.009 0.000 1.369 192 I CB -0.927 37.074 38.000 0.002 0.000 1.410 192 I HN 0.532 nan 8.210 nan 0.000 0.523 193 I N 9.049 129.604 120.570 -0.026 0.000 2.474 193 I HA 0.415 4.585 4.170 0.000 0.000 0.294 193 I C -2.007 174.124 176.117 0.023 0.000 1.005 193 I CA -2.149 59.124 61.300 -0.044 0.000 1.113 193 I CB 1.682 39.586 38.000 -0.161 0.000 1.289 193 I HN 0.351 nan 8.210 nan 0.000 0.436 194 P HA -0.013 nan 4.420 nan 0.000 0.263 194 P C 0.444 177.793 177.300 0.082 0.000 1.175 194 P CA 0.166 63.315 63.100 0.081 0.000 0.761 194 P CB 0.560 32.328 31.700 0.113 0.000 0.794 195 E N 2.583 122.825 120.200 0.070 0.000 2.204 195 E HA -0.199 4.151 4.350 0.000 0.000 0.195 195 E C 0.577 177.234 176.600 0.095 0.000 0.990 195 E CA 1.423 57.867 56.400 0.073 0.000 0.821 195 E CB -0.258 29.472 29.700 0.051 0.000 0.750 195 E HN 0.468 nan 8.360 nan 0.000 0.477 196 D N -0.780 119.676 120.400 0.093 0.000 2.587 196 D HA 0.032 4.672 4.640 0.000 0.000 0.233 196 D C -0.495 175.880 176.300 0.125 0.000 1.213 196 D CA -0.250 53.812 54.000 0.104 0.000 0.827 196 D CB -0.393 40.452 40.800 0.075 0.000 1.006 196 D HN -0.174 nan 8.370 nan 0.000 0.490 197 T N 1.364 115.999 114.554 0.135 0.000 2.853 197 T HA 0.040 4.390 4.350 0.000 0.000 0.298 197 T C -0.268 174.472 174.700 0.067 0.000 0.978 197 T CA -0.316 61.821 62.100 0.060 0.000 1.152 197 T CB 0.053 68.889 68.868 -0.054 0.000 0.914 197 T HN 0.118 nan 8.240 nan 0.000 0.539 198 F N 4.948 124.804 119.950 -0.158 0.000 2.502 198 F HA 0.362 4.889 4.527 0.000 0.000 0.371 198 F C -0.784 174.835 175.800 -0.301 0.000 1.083 198 F CA -1.700 56.225 58.000 -0.126 0.000 1.174 198 F CB -0.378 38.572 39.000 -0.084 0.000 1.096 198 F HN 0.444 nan 8.300 nan 0.000 0.545 199 F N 7.378 127.135 119.950 -0.321 0.000 2.366 199 F HA 0.358 4.885 4.527 0.000 0.000 0.357 199 F C -1.817 173.683 175.800 -0.500 0.000 1.107 199 F CA -2.237 55.524 58.000 -0.397 0.000 1.208 199 F CB -0.131 38.768 39.000 -0.169 0.000 1.464 199 F HN 0.367 nan 8.300 nan 0.000 0.501 200 P HA -0.146 nan 4.420 nan 0.000 0.260 200 P C 0.370 177.635 177.300 -0.057 0.000 1.147 200 P CA 0.457 63.316 63.100 -0.402 0.000 0.758 200 P CB 0.651 32.214 31.700 -0.229 0.000 0.744 201 S N 0.000 115.728 115.700 0.047 0.000 2.498 201 S HA 0.000 4.470 4.470 0.000 0.000 0.327 201 S CA 0.000 58.237 58.200 0.062 0.000 1.107 201 S CB 0.000 63.256 63.200 0.094 0.000 0.593 201 S HN 0.000 nan 8.310 nan 0.000 0.517