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 2gfg_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXGKEIEIER KTLVSKETFK RLISQLHIGE GDFKLQRNHY FETDDFQLKK DATA SEQUENCE QSSALRIREK EAIFTFTLKQ PHPAGLLETN QTLSKQEAKL ALESAHFPSG DATA SEQUENCE EVXDALRDLS IPISQLKHIG TLSTSRAEIS YEQGILCLDH SSYLGIEDYE DATA SEQUENCE IEFEGTSEEH ATVTFQEILK TFSISQVPTE NKIQRFFSKK E 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.885 174.900 -0.024 0.000 0.946 0 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 3 K N 1.226 121.601 120.400 -0.042 0.000 2.207 3 K HA 0.630 4.950 4.320 0.000 0.000 0.255 3 K C -0.831 175.725 176.600 -0.072 0.000 0.941 3 K CA -0.542 55.708 56.287 -0.063 0.000 0.825 3 K CB 2.013 34.474 32.500 -0.064 0.000 1.119 3 K HN 0.536 nan 8.250 nan 0.000 0.430 4 E N 1.796 121.939 120.200 -0.096 0.000 2.390 4 E HA 0.316 4.666 4.350 0.000 0.000 0.280 4 E C -0.997 175.518 176.600 -0.142 0.000 0.992 4 E CA -0.914 55.425 56.400 -0.102 0.000 0.790 4 E CB 0.968 30.622 29.700 -0.075 0.000 1.248 4 E HN 0.181 nan 8.360 nan 0.000 0.447 5 I N 1.590 122.074 120.570 -0.142 0.000 2.325 5 I HA 0.212 4.383 4.170 0.000 0.000 0.291 5 I C 0.062 176.120 176.117 -0.099 0.000 1.019 5 I CA -0.221 60.984 61.300 -0.157 0.000 1.302 5 I CB 0.770 38.691 38.000 -0.132 0.000 1.401 5 I HN 0.740 nan 8.210 nan 0.000 0.485 6 E N 7.190 127.336 120.200 -0.089 0.000 2.055 6 E HA 0.332 4.682 4.350 0.000 0.000 0.274 6 E C -1.048 175.518 176.600 -0.056 0.000 0.949 6 E CA -0.588 55.768 56.400 -0.074 0.000 0.775 6 E CB 0.781 30.439 29.700 -0.069 0.000 1.097 6 E HN 0.339 nan 8.360 nan 0.000 0.404 7 I N 4.486 125.019 120.570 -0.061 0.000 2.307 7 I HA 0.308 4.479 4.170 0.000 0.000 0.289 7 I C -0.054 176.018 176.117 -0.076 0.000 1.021 7 I CA -0.234 61.041 61.300 -0.042 0.000 1.224 7 I CB 0.868 38.859 38.000 -0.015 0.000 1.376 7 I HN 0.668 nan 8.210 nan 0.000 0.470 8 E N 6.601 126.758 120.200 -0.072 0.000 2.275 8 E HA 0.515 4.865 4.350 0.000 0.000 0.270 8 E C -1.093 175.421 176.600 -0.144 0.000 0.882 8 E CA -0.764 55.569 56.400 -0.112 0.000 0.758 8 E CB 2.138 31.775 29.700 -0.105 0.000 1.195 8 E HN 0.385 nan 8.360 nan 0.000 0.419 9 R N 2.719 123.068 120.500 -0.252 0.000 2.711 9 R HA 0.565 4.905 4.340 0.000 0.000 0.284 9 R C -0.813 174.988 176.300 -0.832 0.000 0.968 9 R CA -0.712 55.036 56.100 -0.586 0.000 0.924 9 R CB 1.839 31.642 30.300 -0.828 0.000 1.162 9 R HN 0.681 nan 8.270 nan 0.000 0.465 10 K N -0.900 119.055 120.400 -0.741 0.000 2.562 10 K HA 0.564 4.884 4.320 0.000 0.000 0.267 10 K C -1.187 175.447 176.600 0.056 0.000 0.938 10 K CA -0.853 55.280 56.287 -0.257 0.000 0.840 10 K CB 2.349 34.784 32.500 -0.109 0.000 1.390 10 K HN 0.444 nan 8.250 nan 0.000 0.428 11 T N 1.569 116.275 114.554 0.254 0.000 3.012 11 T HA 0.373 4.723 4.350 0.000 0.000 0.330 11 T C -1.236 173.583 174.700 0.199 0.000 1.321 11 T CA -0.795 61.450 62.100 0.241 0.000 1.067 11 T CB 0.968 70.021 68.868 0.309 0.000 1.235 11 T HN 0.559 nan 8.240 nan 0.000 0.479 12 L N 3.803 125.116 121.223 0.151 0.000 2.452 12 L HA 0.687 5.027 4.340 0.000 0.000 0.267 12 L C 0.344 177.310 176.870 0.160 0.000 1.188 12 L CA -0.398 54.532 54.840 0.150 0.000 0.821 12 L CB 0.941 43.069 42.059 0.115 0.000 1.102 12 L HN 0.572 nan 8.230 nan 0.000 0.470 13 V N -1.439 118.588 119.914 0.189 0.000 3.160 13 V HA 0.667 4.787 4.120 0.000 0.000 0.310 13 V C -0.049 176.136 176.094 0.153 0.000 1.181 13 V CA -0.871 61.530 62.300 0.168 0.000 1.047 13 V CB 1.620 33.564 31.823 0.201 0.000 1.068 13 V HN 0.811 nan 8.190 nan 0.000 0.441 14 S N 0.384 116.132 115.700 0.080 0.000 2.608 14 S HA 0.283 4.753 4.470 0.000 0.000 0.261 14 S C 0.947 175.453 174.600 -0.156 0.000 1.314 14 S CA 0.369 58.577 58.200 0.014 0.000 0.992 14 S CB 0.905 64.103 63.200 -0.004 0.000 0.935 14 S HN 1.072 nan 8.310 nan 0.000 0.564 15 K N 0.648 120.862 120.400 -0.310 0.000 2.026 15 K HA -0.164 4.156 4.320 0.000 0.000 0.208 15 K C 2.429 178.797 176.600 -0.386 0.000 1.048 15 K CA 1.855 57.697 56.287 -0.742 0.000 0.929 15 K CB -0.547 31.694 32.500 -0.432 0.000 0.713 15 K HN 0.820 nan 8.250 nan 0.000 0.439 16 E N -0.610 119.480 120.200 -0.184 0.000 2.106 16 E HA -0.115 4.235 4.350 0.000 0.000 0.192 16 E C 1.916 178.479 176.600 -0.063 0.000 0.984 16 E CA 1.642 57.981 56.400 -0.102 0.000 0.806 16 E CB -1.423 28.240 29.700 -0.061 0.000 0.750 16 E HN 0.484 nan 8.360 nan 0.000 0.458 17 T N 0.183 114.713 114.554 -0.039 0.000 2.746 17 T HA -0.006 4.344 4.350 0.000 0.000 0.267 17 T C 1.393 176.103 174.700 0.018 0.000 1.039 17 T CA 1.338 63.439 62.100 0.002 0.000 1.142 17 T CB -0.643 68.244 68.868 0.031 0.000 0.866 17 T HN 0.369 nan 8.240 nan 0.000 0.444 18 F N 2.022 121.877 119.950 -0.160 0.000 2.095 18 F HA -0.091 4.436 4.527 0.000 0.000 0.298 18 F C 2.376 178.106 175.800 -0.116 0.000 1.104 18 F CA 1.535 59.453 58.000 -0.136 0.000 1.232 18 F CB -0.150 38.684 39.000 -0.278 0.000 0.987 18 F HN -0.035 nan 8.300 nan 0.000 0.475 19 K N 0.012 120.401 120.400 -0.017 0.000 2.097 19 K HA -0.225 4.095 4.320 0.000 0.000 0.206 19 K C 2.448 179.001 176.600 -0.078 0.000 1.049 19 K CA 1.336 57.585 56.287 -0.064 0.000 0.933 19 K CB -0.206 32.254 32.500 -0.066 0.000 0.717 19 K HN 0.228 nan 8.250 nan 0.000 0.442 20 R N 0.520 120.982 120.500 -0.063 0.000 2.075 20 R HA -0.057 4.283 4.340 0.000 0.000 0.232 20 R C 2.237 178.503 176.300 -0.057 0.000 1.126 20 R CA 1.043 57.120 56.100 -0.039 0.000 0.963 20 R CB -0.148 30.145 30.300 -0.013 0.000 0.858 20 R HN 0.187 nan 8.270 nan 0.000 0.435 21 L N 0.430 121.581 121.223 -0.120 0.000 2.093 21 L HA -0.159 4.181 4.340 0.000 0.000 0.208 21 L C 2.346 179.089 176.870 -0.213 0.000 1.085 21 L CA 1.080 55.800 54.840 -0.200 0.000 0.755 21 L CB -0.272 41.614 42.059 -0.289 0.000 0.904 21 L HN 0.259 nan 8.230 nan 0.000 0.435 22 I N -1.074 119.362 120.570 -0.223 0.000 2.208 22 I HA -0.340 3.830 4.170 0.000 0.000 0.245 22 I C 2.826 178.914 176.117 -0.047 0.000 1.097 22 I CA 1.498 62.726 61.300 -0.121 0.000 1.363 22 I CB -0.291 37.669 38.000 -0.066 0.000 1.051 22 I HN 0.222 nan 8.210 nan 0.000 0.413 23 S N 0.157 115.834 115.700 -0.039 0.000 2.345 23 S HA -0.225 4.245 4.470 0.000 0.000 0.220 23 S C 2.020 176.628 174.600 0.014 0.000 1.031 23 S CA 1.469 59.666 58.200 -0.005 0.000 0.996 23 S CB -0.144 63.054 63.200 -0.003 0.000 0.882 23 S HN 0.435 nan 8.310 nan 0.000 0.445 24 Q N 0.014 119.828 119.800 0.023 0.000 2.172 24 Q HA 0.101 4.441 4.340 0.000 0.000 0.200 24 Q C 1.892 177.955 176.000 0.104 0.000 0.964 24 Q CA 1.005 56.862 55.803 0.090 0.000 0.855 24 Q CB -0.172 28.671 28.738 0.174 0.000 0.918 24 Q HN 0.516 nan 8.270 nan 0.000 0.444 25 L N -0.665 120.568 121.223 0.016 0.000 2.599 25 L HA -0.029 4.311 4.340 0.000 0.000 0.230 25 L C -0.138 176.741 176.870 0.016 0.000 1.141 25 L CA -0.007 54.835 54.840 0.003 0.000 0.877 25 L CB -0.252 41.735 42.059 -0.120 0.000 1.009 25 L HN 0.259 nan 8.230 nan 0.000 0.447 26 H N -1.266 117.816 119.070 0.020 0.000 2.770 26 H HA -0.108 4.448 4.556 0.000 0.000 0.309 26 H C 0.464 175.802 175.328 0.017 0.000 1.206 26 H CA 0.209 56.272 56.048 0.024 0.000 1.147 26 H CB -2.844 26.937 29.762 0.032 0.000 1.422 26 H HN 0.334 nan 8.280 nan 0.000 0.420 27 I N 0.712 121.289 120.570 0.012 0.000 2.342 27 I HA 0.471 4.641 4.170 0.000 0.000 0.291 27 I C 1.441 177.609 176.117 0.085 0.000 1.010 27 I CA 0.333 61.644 61.300 0.019 0.000 1.308 27 I CB 1.524 39.510 38.000 -0.024 0.000 1.400 27 I HN 0.482 nan 8.210 nan 0.000 0.488 28 G N 3.201 112.052 108.800 0.084 0.000 2.537 28 G HA2 0.387 4.347 3.960 0.000 0.000 0.273 28 G HA3 0.387 4.347 3.960 0.000 0.000 0.273 28 G C 0.822 175.850 174.900 0.213 0.000 1.189 28 G CA 0.244 45.412 45.100 0.113 0.000 0.881 28 G HN 0.770 nan 8.290 nan 0.000 0.535 29 E N 0.005 120.311 120.200 0.177 0.000 2.118 29 E HA -0.085 4.265 4.350 0.000 0.000 0.195 29 E C 2.509 179.251 176.600 0.237 0.000 0.992 29 E CA 1.783 58.304 56.400 0.201 0.000 0.804 29 E CB -0.947 28.809 29.700 0.093 0.000 0.741 29 E HN 0.809 nan 8.360 nan 0.000 0.458 30 G N 0.384 109.276 108.800 0.152 0.000 2.559 30 G HA2 -0.155 3.805 3.960 0.000 0.000 0.216 30 G HA3 -0.155 3.805 3.960 0.000 0.000 0.216 30 G C 1.268 176.236 174.900 0.113 0.000 1.126 30 G CA 0.879 46.050 45.100 0.118 0.000 0.778 30 G HN 0.438 nan 8.290 nan 0.000 0.543 31 D N 0.106 120.576 120.400 0.116 0.000 2.269 31 D HA -0.007 4.633 4.640 0.000 0.000 0.208 31 D C 0.278 176.554 176.300 -0.041 0.000 0.963 31 D CA 0.178 54.183 54.000 0.008 0.000 0.864 31 D CB -0.062 40.698 40.800 -0.066 0.000 0.936 31 D HN 0.268 nan 8.370 nan 0.000 0.505 32 F N 1.968 121.948 119.950 0.049 0.000 2.506 32 F HA 0.102 4.629 4.527 0.000 0.000 0.371 32 F C 1.100 176.931 175.800 0.051 0.000 1.078 32 F CA -0.061 57.981 58.000 0.070 0.000 1.195 32 F CB 0.608 39.673 39.000 0.109 0.000 1.099 32 F HN -0.485 nan 8.300 nan 0.000 0.548 33 K N 4.248 124.742 120.400 0.156 0.000 2.207 33 K HA 0.490 4.810 4.320 0.000 0.000 0.255 33 K C -1.099 175.560 176.600 0.099 0.000 0.941 33 K CA -1.079 55.266 56.287 0.096 0.000 0.825 33 K CB 2.426 34.945 32.500 0.033 0.000 1.119 33 K HN 0.410 nan 8.250 nan 0.000 0.430 34 L N 2.951 124.210 121.223 0.062 0.000 2.307 34 L HA 0.279 4.619 4.340 0.000 0.000 0.282 34 L C -0.302 176.563 176.870 -0.009 0.000 1.051 34 L CA 0.301 55.160 54.840 0.032 0.000 0.804 34 L CB 0.828 42.898 42.059 0.018 0.000 1.197 34 L HN 0.676 nan 8.230 nan 0.000 0.431 35 Q N 4.573 124.358 119.800 -0.025 0.000 2.421 35 Q HA 0.633 4.973 4.340 0.000 0.000 0.280 35 Q C -1.388 174.558 176.000 -0.090 0.000 1.085 35 Q CA -1.038 54.730 55.803 -0.058 0.000 0.807 35 Q CB 2.070 30.781 28.738 -0.045 0.000 1.405 35 Q HN 0.613 nan 8.270 nan 0.000 0.419 36 R N 1.761 122.185 120.500 -0.125 0.000 2.437 36 R HA 0.457 4.797 4.340 0.000 0.000 0.310 36 R C -1.058 175.061 176.300 -0.302 0.000 0.955 36 R CA -0.812 55.149 56.100 -0.231 0.000 0.851 36 R CB 1.376 31.536 30.300 -0.232 0.000 1.161 36 R HN 0.614 nan 8.270 nan 0.000 0.446 37 N N 3.029 121.465 118.700 -0.439 0.000 2.469 37 N HA 0.177 4.917 4.740 0.000 0.000 0.253 37 N C -0.901 174.059 175.510 -0.915 0.000 0.970 37 N CA -0.330 52.402 53.050 -0.530 0.000 0.940 37 N CB 1.210 39.399 38.487 -0.496 0.000 1.128 37 N HN 0.414 nan 8.380 nan 0.000 0.503 38 H N 2.608 121.445 119.070 -0.389 0.000 2.594 38 H HA 0.189 4.745 4.556 0.000 0.000 0.304 38 H C -0.397 174.773 175.328 -0.263 0.000 1.068 38 H CA -0.090 55.772 56.048 -0.309 0.000 1.308 38 H CB 0.652 30.299 29.762 -0.192 0.000 1.409 38 H HN 0.392 nan 8.280 nan 0.000 0.460 39 Y N 2.602 122.869 120.300 -0.056 0.000 2.334 39 Y HA 0.255 4.805 4.550 0.000 0.000 0.328 39 Y C -0.057 175.746 175.900 -0.163 0.000 1.130 39 Y CA -0.646 57.428 58.100 -0.043 0.000 1.163 39 Y CB 0.670 39.019 38.460 -0.184 0.000 1.207 39 Y HN 0.392 nan 8.280 nan 0.000 0.471 40 F N 1.353 121.540 119.950 0.395 0.000 2.532 40 F HA 0.608 5.135 4.527 0.000 0.000 0.321 40 F C -0.115 175.804 175.800 0.198 0.000 1.089 40 F CA -0.809 57.376 58.000 0.308 0.000 0.926 40 F CB 2.296 41.495 39.000 0.332 0.000 1.168 40 F HN 0.392 nan 8.300 nan 0.000 0.459 41 E N 0.508 120.874 120.200 0.277 0.000 2.396 41 E HA 0.332 4.682 4.350 0.000 0.000 0.280 41 E C -1.043 175.548 176.600 -0.015 0.000 1.065 41 E CA -0.734 55.727 56.400 0.102 0.000 0.831 41 E CB 1.389 31.120 29.700 0.053 0.000 1.272 41 E HN 0.583 nan 8.360 nan 0.000 0.443 42 T N 0.140 114.636 114.554 -0.097 0.000 2.816 42 T HA 0.273 4.623 4.350 0.000 0.000 0.282 42 T C 0.545 175.019 174.700 -0.376 0.000 0.993 42 T CA -0.148 61.864 62.100 -0.147 0.000 0.994 42 T CB 0.584 69.398 68.868 -0.091 0.000 1.025 42 T HN 0.350 nan 8.240 nan 0.000 0.529 43 D N 0.700 120.924 120.400 -0.294 0.000 2.123 43 D HA -0.118 4.522 4.640 0.000 0.000 0.196 43 D C 1.789 177.794 176.300 -0.492 0.000 0.992 43 D CA 1.597 55.369 54.000 -0.380 0.000 0.833 43 D CB -0.232 40.468 40.800 -0.167 0.000 0.954 43 D HN 0.868 nan 8.370 nan 0.000 0.455 44 D N -0.370 119.881 120.400 -0.248 0.000 2.349 44 D HA -0.137 4.503 4.640 0.000 0.000 0.224 44 D C -0.082 176.275 176.300 0.094 0.000 1.029 44 D CA -0.166 53.811 54.000 -0.039 0.000 0.879 44 D CB -0.420 40.382 40.800 0.004 0.000 0.906 44 D HN 0.193 nan 8.370 nan 0.000 0.528 45 F N 0.277 120.175 119.950 -0.088 0.000 2.905 45 F HA -0.212 4.315 4.527 0.000 0.000 0.311 45 F C 1.466 177.209 175.800 -0.095 0.000 1.005 45 F CA 0.136 58.049 58.000 -0.144 0.000 1.029 45 F CB -2.513 36.338 39.000 -0.247 0.000 1.151 45 F HN 0.001 nan 8.300 nan 0.000 0.805 46 Q N 0.125 119.944 119.800 0.032 0.000 2.119 46 Q HA -0.124 4.216 4.340 0.000 0.000 0.201 46 Q C 2.215 178.234 176.000 0.031 0.000 0.972 46 Q CA 1.635 57.454 55.803 0.026 0.000 0.847 46 Q CB 0.008 28.748 28.738 0.002 0.000 0.903 46 Q HN 0.718 nan 8.270 nan 0.000 0.433 47 L N 0.684 121.929 121.223 0.036 0.000 2.083 47 L HA -0.195 4.145 4.340 0.000 0.000 0.209 47 L C 2.601 179.509 176.870 0.063 0.000 1.083 47 L CA 0.942 55.809 54.840 0.045 0.000 0.752 47 L CB -0.405 41.693 42.059 0.064 0.000 0.899 47 L HN 0.113 nan 8.230 nan 0.000 0.433 48 K N 0.986 121.430 120.400 0.074 0.000 2.057 48 K HA -0.184 4.136 4.320 0.000 0.000 0.207 48 K C 2.010 178.638 176.600 0.047 0.000 1.049 48 K CA 1.567 57.896 56.287 0.071 0.000 0.931 48 K CB -0.008 32.478 32.500 -0.022 0.000 0.714 48 K HN 0.282 nan 8.250 nan 0.000 0.440 49 K N 0.301 120.724 120.400 0.038 0.000 2.283 49 K HA -0.095 4.225 4.320 0.000 0.000 0.202 49 K C 1.557 178.170 176.600 0.022 0.000 1.048 49 K CA 0.931 57.233 56.287 0.026 0.000 0.948 49 K CB 0.093 32.610 32.500 0.028 0.000 0.742 49 K HN 0.257 nan 8.250 nan 0.000 0.458 50 Q N 0.102 119.917 119.800 0.024 0.000 2.201 50 Q HA 0.153 4.494 4.340 0.000 0.000 0.217 50 Q C -0.463 175.549 176.000 0.021 0.000 0.860 50 Q CA -0.106 55.707 55.803 0.017 0.000 0.984 50 Q CB 0.796 29.540 28.738 0.010 0.000 1.095 50 Q HN 0.086 nan 8.270 nan 0.000 0.477 51 S N 0.290 116.008 115.700 0.030 0.000 3.581 51 S HA -0.146 4.324 4.470 0.000 0.000 0.354 51 S C -0.060 174.559 174.600 0.033 0.000 1.059 51 S CA 0.713 58.933 58.200 0.034 0.000 1.060 51 S CB -1.165 62.049 63.200 0.023 0.000 0.908 51 S HN 0.368 nan 8.310 nan 0.000 0.475 52 S N 0.188 115.912 115.700 0.039 0.000 2.648 52 S HA 0.907 5.377 4.470 0.000 0.000 0.305 52 S C -0.106 174.527 174.600 0.055 0.000 1.094 52 S CA -0.167 58.050 58.200 0.029 0.000 0.983 52 S CB 2.127 65.332 63.200 0.008 0.000 1.101 52 S HN 0.871 nan 8.310 nan 0.000 0.514 53 A N 1.349 124.192 122.820 0.039 0.000 2.427 53 A HA 0.761 5.081 4.320 0.000 0.000 0.298 53 A C -1.741 175.882 177.584 0.064 0.000 1.036 53 A CA -0.483 51.596 52.037 0.070 0.000 0.701 53 A CB 1.029 20.050 19.000 0.036 0.000 1.250 53 A HN 0.612 nan 8.150 nan 0.000 0.412 54 L N 2.969 124.274 121.223 0.135 0.000 2.356 54 L HA 0.880 5.220 4.340 0.000 0.000 0.277 54 L C -0.030 177.072 176.870 0.387 0.000 0.996 54 L CA -0.127 54.794 54.840 0.135 0.000 0.822 54 L CB 1.290 43.389 42.059 0.066 0.000 1.256 54 L HN 0.892 nan 8.230 nan 0.000 0.413 55 R N 4.151 124.876 120.500 0.375 0.000 2.774 55 R HA 0.754 5.094 4.340 0.000 0.000 0.272 55 R C -1.577 175.064 176.300 0.569 0.000 1.000 55 R CA -0.923 55.503 56.100 0.544 0.000 0.906 55 R CB 1.499 32.040 30.300 0.402 0.000 1.227 55 R HN 0.518 nan 8.270 nan 0.000 0.468 56 I N 1.663 122.611 120.570 0.629 0.000 2.355 56 I HA 0.401 4.571 4.170 0.000 0.000 0.288 56 I C -0.110 176.224 176.117 0.361 0.000 0.999 56 I CA -0.837 60.764 61.300 0.502 0.000 1.163 56 I CB 1.762 40.035 38.000 0.455 0.000 1.316 56 I HN 0.533 nan 8.210 nan 0.000 0.454 57 R N 5.827 126.478 120.500 0.252 0.000 2.368 57 R HA 0.370 4.710 4.340 0.000 0.000 0.302 57 R C -0.582 175.756 176.300 0.062 0.000 1.002 57 R CA -0.412 55.762 56.100 0.124 0.000 0.929 57 R CB 1.242 31.579 30.300 0.062 0.000 1.073 57 R HN 0.607 nan 8.270 nan 0.000 0.464 58 E N 3.920 124.094 120.200 -0.044 0.000 2.165 58 E HA 0.224 4.574 4.350 0.000 0.000 0.266 58 E C -1.553 174.897 176.600 -0.251 0.000 0.889 58 E CA -0.653 55.546 56.400 -0.335 0.000 0.756 58 E CB 1.194 30.732 29.700 -0.271 0.000 1.131 58 E HN 0.456 nan 8.360 nan 0.000 0.411 59 K N 4.351 124.580 120.400 -0.284 0.000 2.619 59 K HA 0.106 4.426 4.320 0.000 0.000 0.251 59 K C -1.092 175.417 176.600 -0.152 0.000 0.987 59 K CA -0.310 55.881 56.287 -0.161 0.000 0.844 59 K CB 0.903 33.346 32.500 -0.095 0.000 1.237 59 K HN 0.661 nan 8.250 nan 0.000 0.447 60 E N 2.629 122.759 120.200 -0.116 0.000 2.297 60 E HA -0.307 4.043 4.350 0.000 0.000 0.228 60 E C -0.031 176.513 176.600 -0.093 0.000 1.213 60 E CA 0.609 56.962 56.400 -0.078 0.000 0.712 60 E CB -1.387 28.286 29.700 -0.046 0.000 1.202 60 E HN 0.950 nan 8.360 nan 0.000 0.376 61 A N -1.090 121.641 122.820 -0.149 0.000 2.899 61 A HA -0.259 4.061 4.320 0.000 0.000 0.257 61 A C 0.331 177.841 177.584 -0.123 0.000 1.335 61 A CA 1.607 53.574 52.037 -0.117 0.000 0.924 61 A CB -1.811 17.185 19.000 -0.007 0.000 1.105 61 A HN 0.435 nan 8.150 nan 0.000 0.765 62 I N -0.491 119.940 120.570 -0.231 0.000 2.406 62 I HA 0.601 4.771 4.170 0.000 0.000 0.290 62 I C -0.316 175.630 176.117 -0.285 0.000 0.999 62 I CA -0.823 60.403 61.300 -0.124 0.000 1.124 62 I CB 1.368 39.339 38.000 -0.048 0.000 1.289 62 I HN 0.186 nan 8.210 nan 0.000 0.441 63 F N 3.422 123.383 119.950 0.019 0.000 2.443 63 F HA 0.510 5.037 4.527 0.000 0.000 0.335 63 F C 0.336 176.165 175.800 0.048 0.000 1.104 63 F CA -0.474 57.543 58.000 0.029 0.000 1.013 63 F CB 1.953 40.953 39.000 -0.001 0.000 1.136 63 F HN 0.228 nan 8.300 nan 0.000 0.470 64 T N 4.027 118.719 114.554 0.229 0.000 2.881 64 T HA 0.275 4.625 4.350 0.000 0.000 0.291 64 T C -1.219 173.650 174.700 0.281 0.000 0.990 64 T CA -0.438 61.780 62.100 0.197 0.000 0.976 64 T CB 0.698 69.634 68.868 0.114 0.000 0.970 64 T HN 0.245 nan 8.240 nan 0.000 0.438 65 F N 3.422 123.418 119.950 0.076 0.000 2.424 65 F HA 0.552 5.079 4.527 0.000 0.000 0.356 65 F C 0.172 175.991 175.800 0.030 0.000 1.110 65 F CA -0.522 57.509 58.000 0.051 0.000 1.161 65 F CB 0.479 39.487 39.000 0.013 0.000 1.115 65 F HN 0.407 nan 8.300 nan 0.000 0.507 66 T N 7.689 122.238 114.554 -0.008 0.000 2.928 66 T HA 0.440 4.790 4.350 0.000 0.000 0.296 66 T C -1.351 173.226 174.700 -0.205 0.000 1.000 66 T CA -0.510 61.527 62.100 -0.106 0.000 0.989 66 T CB 1.448 70.324 68.868 0.013 0.000 1.005 66 T HN 0.498 nan 8.240 nan 0.000 0.442 67 L N 3.461 124.534 121.223 -0.249 0.000 2.317 67 L HA 0.670 5.010 4.340 0.000 0.000 0.281 67 L C -0.702 176.104 176.870 -0.106 0.000 1.024 67 L CA -0.227 54.495 54.840 -0.197 0.000 0.810 67 L CB 0.882 42.792 42.059 -0.249 0.000 1.240 67 L HN 0.476 nan 8.230 nan 0.000 0.427 68 K N 4.798 125.160 120.400 -0.063 0.000 2.376 68 K HA 0.498 4.818 4.320 0.000 0.000 0.257 68 K C -1.248 175.334 176.600 -0.030 0.000 0.939 68 K CA -0.634 55.627 56.287 -0.043 0.000 0.809 68 K CB 1.888 34.373 32.500 -0.025 0.000 1.121 68 K HN 0.731 nan 8.250 nan 0.000 0.425 69 Q N 1.665 121.451 119.800 -0.024 0.000 2.495 69 Q HA 0.567 4.907 4.340 0.000 0.000 0.287 69 Q C -2.940 173.076 176.000 0.026 0.000 1.078 69 Q CA -2.658 53.144 55.803 -0.002 0.000 0.793 69 Q CB 1.773 30.506 28.738 -0.007 0.000 1.459 69 Q HN 0.146 nan 8.270 nan 0.000 0.422 70 P HA 0.033 nan 4.420 nan 0.000 0.268 70 P C -1.188 176.185 177.300 0.121 0.000 1.208 70 P CA 0.378 63.512 63.100 0.056 0.000 0.777 70 P CB 0.391 32.108 31.700 0.029 0.000 0.875 71 H N 1.367 120.429 119.070 -0.013 0.000 3.079 71 H HA 0.155 4.711 4.556 0.000 0.000 0.356 71 H C -1.950 173.374 175.328 -0.008 0.000 1.221 71 H CA -1.559 54.481 56.048 -0.012 0.000 1.185 71 H CB 1.919 31.672 29.762 -0.015 0.000 1.882 71 H HN 0.171 nan 8.280 nan 0.000 0.543 72 P HA -0.133 nan 4.420 nan 0.000 0.217 72 P C -0.411 176.877 177.300 -0.019 0.000 1.162 72 P CA 1.568 64.570 63.100 -0.164 0.000 0.901 72 P CB 0.109 31.665 31.700 -0.240 0.000 0.793 73 A N -1.067 121.802 122.820 0.081 0.000 2.273 73 A HA 0.600 4.920 4.320 0.000 0.000 0.315 73 A C 0.787 178.460 177.584 0.148 0.000 1.256 73 A CA 0.020 52.125 52.037 0.113 0.000 0.851 73 A CB 0.253 19.317 19.000 0.107 0.000 1.172 73 A HN 0.382 nan 8.150 nan 0.000 0.508 74 G N 1.033 109.881 108.800 0.080 0.000 2.552 74 G HA2 -0.170 3.790 3.960 0.000 0.000 0.265 74 G HA3 -0.170 3.790 3.960 0.000 0.000 0.265 74 G C -0.266 174.671 174.900 0.062 0.000 1.234 74 G CA 0.258 45.387 45.100 0.049 0.000 0.944 74 G HN 1.206 nan 8.290 nan 0.000 0.568 75 L N -0.249 120.984 121.223 0.016 0.000 2.342 75 L HA 0.646 4.986 4.340 0.000 0.000 0.271 75 L C -0.048 176.777 176.870 -0.074 0.000 1.008 75 L CA -1.068 53.776 54.840 0.007 0.000 0.818 75 L CB 1.784 43.835 42.059 -0.014 0.000 1.296 75 L HN 0.675 nan 8.230 nan 0.000 0.427 76 L N 2.719 123.887 121.223 -0.091 0.000 2.281 76 L HA 0.288 4.628 4.340 0.000 0.000 0.285 76 L C -0.087 176.711 176.870 -0.120 0.000 1.074 76 L CA 0.421 55.137 54.840 -0.208 0.000 0.817 76 L CB 0.702 42.648 42.059 -0.189 0.000 1.168 76 L HN 0.561 nan 8.230 nan 0.000 0.434 77 E N 3.163 123.288 120.200 -0.125 0.000 2.113 77 E HA 0.343 4.693 4.350 0.000 0.000 0.273 77 E C -1.118 175.426 176.600 -0.093 0.000 0.924 77 E CA -0.457 55.888 56.400 -0.092 0.000 0.764 77 E CB 0.874 30.528 29.700 -0.077 0.000 1.104 77 E HN 0.694 nan 8.360 nan 0.000 0.406 78 T N 4.743 119.239 114.554 -0.097 0.000 2.770 78 T HA 0.341 4.691 4.350 0.000 0.000 0.297 78 T C -0.439 174.204 174.700 -0.096 0.000 0.997 78 T CA -0.858 61.185 62.100 -0.096 0.000 0.949 78 T CB 0.383 69.184 68.868 -0.112 0.000 0.941 78 T HN 0.337 nan 8.240 nan 0.000 0.457 79 N N 3.275 121.941 118.700 -0.057 0.000 2.405 79 N HA 0.384 5.124 4.740 0.000 0.000 0.299 79 N C -0.627 174.887 175.510 0.006 0.000 1.075 79 N CA -0.589 52.447 53.050 -0.023 0.000 0.884 79 N CB 2.181 40.664 38.487 -0.007 0.000 1.194 79 N HN 0.602 nan 8.380 nan 0.000 0.491 80 Q N 0.769 120.604 119.800 0.058 0.000 2.268 80 Q HA 0.265 4.605 4.340 0.000 0.000 0.266 80 Q C -1.267 174.815 176.000 0.137 0.000 1.006 80 Q CA -0.531 55.329 55.803 0.096 0.000 0.824 80 Q CB 1.426 30.242 28.738 0.129 0.000 1.306 80 Q HN 0.472 nan 8.270 nan 0.000 0.424 81 T N 4.195 118.807 114.554 0.098 0.000 2.901 81 T HA 0.347 4.697 4.350 0.000 0.000 0.301 81 T C -0.061 174.697 174.700 0.098 0.000 1.012 81 T CA 0.119 62.280 62.100 0.102 0.000 1.135 81 T CB 0.166 69.077 68.868 0.071 0.000 0.936 81 T HN 0.391 nan 8.240 nan 0.000 0.539 82 L N 2.204 123.494 121.223 0.111 0.000 2.341 82 L HA 0.544 4.884 4.340 0.000 0.000 0.267 82 L C 0.766 177.657 176.870 0.035 0.000 1.009 82 L CA -1.138 53.724 54.840 0.037 0.000 0.819 82 L CB 2.067 44.109 42.059 -0.028 0.000 1.323 82 L HN 0.707 nan 8.230 nan 0.000 0.425 83 S N -0.119 115.551 115.700 -0.050 0.000 2.632 83 S HA 0.177 4.647 4.470 0.000 0.000 0.267 83 S C 0.808 175.243 174.600 -0.276 0.000 1.276 83 S CA -0.589 57.566 58.200 -0.076 0.000 0.998 83 S CB 1.547 64.704 63.200 -0.071 0.000 0.953 83 S HN 0.734 nan 8.310 nan 0.000 0.547 84 K N 0.285 120.503 120.400 -0.303 0.000 2.103 84 K HA -0.234 4.086 4.320 0.000 0.000 0.207 84 K C 2.325 178.654 176.600 -0.451 0.000 1.048 84 K CA 1.686 57.618 56.287 -0.591 0.000 0.930 84 K CB -0.326 32.032 32.500 -0.238 0.000 0.716 84 K HN 0.804 nan 8.250 nan 0.000 0.444 85 Q N 0.756 120.399 119.800 -0.260 0.000 2.030 85 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 85 Q C 1.646 177.509 176.000 -0.229 0.000 0.986 85 Q CA 1.992 57.675 55.803 -0.201 0.000 0.843 85 Q CB -0.029 28.632 28.738 -0.128 0.000 0.904 85 Q HN 0.440 nan 8.270 nan 0.000 0.420 86 E N 0.067 120.127 120.200 -0.232 0.000 2.077 86 E HA -0.171 4.179 4.350 0.000 0.000 0.193 86 E C 1.978 178.370 176.600 -0.346 0.000 0.989 86 E CA 0.891 57.146 56.400 -0.241 0.000 0.800 86 E CB -0.153 29.428 29.700 -0.199 0.000 0.746 86 E HN 0.494 nan 8.360 nan 0.000 0.452 87 A N 1.693 124.250 122.820 -0.437 0.000 1.877 87 A HA -0.250 4.071 4.320 0.000 0.000 0.216 87 A C 2.074 179.398 177.584 -0.433 0.000 1.186 87 A CA 1.797 53.535 52.037 -0.498 0.000 0.620 87 A CB -0.374 18.097 19.000 -0.881 0.000 0.822 87 A HN 0.062 nan 8.150 nan 0.000 0.443 88 K N -0.487 119.660 120.400 -0.421 0.000 2.057 88 K HA -0.013 4.307 4.320 0.000 0.000 0.206 88 K C 1.903 178.357 176.600 -0.242 0.000 1.050 88 K CA 1.181 57.285 56.287 -0.304 0.000 0.935 88 K CB -0.317 32.031 32.500 -0.253 0.000 0.715 88 K HN 0.441 nan 8.250 nan 0.000 0.439 89 L N 0.368 121.452 121.223 -0.233 0.000 2.042 89 L HA -0.226 4.114 4.340 0.000 0.000 0.210 89 L C 2.541 179.243 176.870 -0.280 0.000 1.076 89 L CA 1.455 56.179 54.840 -0.192 0.000 0.749 89 L CB -0.501 41.492 42.059 -0.110 0.000 0.893 89 L HN 0.325 nan 8.230 nan 0.000 0.432 90 A N -0.188 122.376 122.820 -0.426 0.000 1.877 90 A HA -0.169 4.151 4.320 0.000 0.000 0.216 90 A C 2.206 179.625 177.584 -0.276 0.000 1.186 90 A CA 1.475 53.091 52.037 -0.700 0.000 0.620 90 A CB -0.692 17.812 19.000 -0.826 0.000 0.822 90 A HN 0.360 nan 8.150 nan 0.000 0.443 91 L N -0.964 120.174 121.223 -0.143 0.000 2.056 91 L HA -0.168 4.172 4.340 0.000 0.000 0.207 91 L C 2.565 179.391 176.870 -0.074 0.000 1.078 91 L CA 1.673 56.445 54.840 -0.114 0.000 0.749 91 L CB -0.420 41.423 42.059 -0.360 0.000 0.901 91 L HN 0.457 nan 8.230 nan 0.000 0.433 92 E N -0.860 119.278 120.200 -0.104 0.000 2.190 92 E HA -0.053 4.297 4.350 0.000 0.000 0.191 92 E C 1.526 178.101 176.600 -0.041 0.000 0.978 92 E CA 1.148 57.512 56.400 -0.059 0.000 0.839 92 E CB 0.257 29.911 29.700 -0.078 0.000 0.787 92 E HN 0.436 nan 8.360 nan 0.000 0.473 93 S N -1.088 114.566 115.700 -0.077 0.000 2.900 93 S HA 0.532 5.002 4.470 0.000 0.000 0.253 93 S C 0.848 175.399 174.600 -0.081 0.000 1.029 93 S CA 0.087 58.251 58.200 -0.061 0.000 1.096 93 S CB 1.165 64.323 63.200 -0.069 0.000 1.067 93 S HN 0.214 nan 8.310 nan 0.000 0.610 94 A N 0.946 123.674 122.820 -0.153 0.000 2.798 94 A HA -0.272 4.048 4.320 0.000 0.000 0.282 94 A C 0.231 177.521 177.584 -0.490 0.000 1.464 94 A CA 1.546 53.417 52.037 -0.275 0.000 0.844 94 A CB -2.849 16.197 19.000 0.077 0.000 1.006 94 A HN 1.113 nan 8.150 nan 0.000 0.577 95 H N -0.820 117.898 119.070 -0.587 0.000 2.640 95 H HA 0.642 5.198 4.556 0.000 0.000 0.297 95 H C -0.330 174.634 175.328 -0.606 0.000 1.073 95 H CA -0.663 55.134 56.048 -0.418 0.000 1.305 95 H CB -0.091 29.531 29.762 -0.234 0.000 1.404 95 H HN 0.242 nan 8.280 nan 0.000 0.459 96 F N 5.920 125.505 119.950 -0.609 0.000 2.432 96 F HA 0.414 4.941 4.527 0.000 0.000 0.329 96 F C -1.747 173.703 175.800 -0.584 0.000 1.076 96 F CA -2.290 55.371 58.000 -0.565 0.000 1.018 96 F CB 0.967 39.770 39.000 -0.329 0.000 1.201 96 F HN 0.517 nan 8.300 nan 0.000 0.489 97 P HA 0.215 nan 4.420 nan 0.000 0.281 97 P C -0.896 176.403 177.300 -0.001 0.000 1.249 97 P CA -0.620 62.403 63.100 -0.129 0.000 0.810 97 P CB 1.321 32.963 31.700 -0.096 0.000 1.008 98 S N 0.485 116.186 115.700 0.002 0.000 2.579 98 S HA 0.600 5.070 4.470 0.000 0.000 0.275 98 S C 0.644 175.268 174.600 0.040 0.000 1.345 98 S CA 0.466 58.682 58.200 0.026 0.000 1.031 98 S CB -0.019 63.193 63.200 0.021 0.000 0.892 98 S HN 1.022 nan 8.310 nan 0.000 0.529 99 G N 0.676 109.497 108.800 0.035 0.000 2.350 99 G HA2 0.133 4.093 3.960 0.000 0.000 0.282 99 G HA3 0.133 4.093 3.960 0.000 0.000 0.282 99 G C -0.140 174.767 174.900 0.012 0.000 1.314 99 G CA -0.429 44.690 45.100 0.032 0.000 0.915 99 G HN 0.478 nan 8.290 nan 0.000 0.499 100 E N -0.724 119.476 120.200 -0.000 0.000 2.150 100 E HA 0.017 4.367 4.350 0.000 0.000 0.193 100 E C 1.868 178.427 176.600 -0.069 0.000 0.985 100 E CA 0.855 57.238 56.400 -0.029 0.000 0.814 100 E CB -0.132 29.551 29.700 -0.029 0.000 0.752 100 E HN 0.346 nan 8.360 nan 0.000 0.466 104 A N 1.334 124.112 122.820 -0.070 0.000 1.969 104 A HA 0.002 4.322 4.320 0.000 0.000 0.218 104 A C 2.228 179.763 177.584 -0.081 0.000 1.169 104 A CA 1.084 53.077 52.037 -0.073 0.000 0.635 104 A CB -0.656 18.291 19.000 -0.090 0.000 0.810 104 A HN 0.231 nan 8.150 nan 0.000 0.445 105 L N -1.145 120.013 121.223 -0.109 0.000 2.027 105 L HA -0.164 4.176 4.340 0.000 0.000 0.206 105 L C 2.852 179.680 176.870 -0.070 0.000 1.074 105 L CA 1.371 56.146 54.840 -0.109 0.000 0.745 105 L CB -0.463 41.501 42.059 -0.158 0.000 0.898 105 L HN 0.345 nan 8.230 nan 0.000 0.433 106 R N -0.124 120.342 120.500 -0.057 0.000 2.115 106 R HA -0.136 4.204 4.340 0.000 0.000 0.230 106 R C 1.733 178.016 176.300 -0.027 0.000 1.111 106 R CA 1.233 57.312 56.100 -0.035 0.000 0.976 106 R CB -0.319 29.967 30.300 -0.025 0.000 0.870 106 R HN 0.363 nan 8.270 nan 0.000 0.445 107 D N 0.698 121.080 120.400 -0.030 0.000 2.219 107 D HA -0.096 4.544 4.640 0.000 0.000 0.205 107 D C 1.492 177.780 176.300 -0.021 0.000 0.970 107 D CA 0.969 54.956 54.000 -0.022 0.000 0.851 107 D CB 0.069 40.856 40.800 -0.022 0.000 0.943 107 D HN 0.207 nan 8.370 nan 0.000 0.488 108 L N -0.021 121.186 121.223 -0.028 0.000 2.612 108 L HA 0.088 4.428 4.340 0.000 0.000 0.230 108 L C 0.386 177.245 176.870 -0.019 0.000 1.140 108 L CA -0.052 54.774 54.840 -0.023 0.000 0.896 108 L CB -0.051 41.990 42.059 -0.029 0.000 1.065 108 L HN -0.194 nan 8.230 nan 0.000 0.447 109 S N 0.598 116.287 115.700 -0.019 0.000 3.587 109 S HA -0.130 4.340 4.470 0.000 0.000 0.337 109 S C 0.423 175.014 174.600 -0.016 0.000 1.119 109 S CA 0.236 58.428 58.200 -0.014 0.000 0.976 109 S CB -1.259 61.936 63.200 -0.009 0.000 0.922 109 S HN 0.219 nan 8.310 nan 0.000 0.503 110 I N 2.684 123.238 120.570 -0.026 0.000 2.379 110 I HA 0.213 4.383 4.170 0.000 0.000 0.290 110 I C -1.664 174.438 176.117 -0.025 0.000 1.063 110 I CA -2.210 59.072 61.300 -0.030 0.000 1.351 110 I CB 0.058 38.028 38.000 -0.051 0.000 1.410 110 I HN -0.032 nan 8.210 nan 0.000 0.505 111 P HA 0.188 nan 4.420 nan 0.000 0.274 111 P C 0.860 178.165 177.300 0.009 0.000 1.291 111 P CA -0.174 62.927 63.100 0.002 0.000 0.815 111 P CB 0.822 32.526 31.700 0.008 0.000 0.897 112 I N 2.792 123.367 120.570 0.008 0.000 2.361 112 I HA -0.264 3.906 4.170 0.000 0.000 0.251 112 I C 2.439 178.632 176.117 0.125 0.000 1.133 112 I CA 1.923 63.236 61.300 0.022 0.000 1.413 112 I CB -0.693 37.318 38.000 0.019 0.000 1.073 112 I HN 0.326 nan 8.210 nan 0.000 0.424 113 S N -0.166 115.596 115.700 0.103 0.000 2.469 113 S HA -0.168 4.302 4.470 0.000 0.000 0.238 113 S C 1.792 176.455 174.600 0.104 0.000 0.998 113 S CA 0.765 59.032 58.200 0.111 0.000 0.957 113 S CB -0.239 63.005 63.200 0.073 0.000 0.764 113 S HN 0.449 nan 8.310 nan 0.000 0.514 114 Q N 0.433 120.282 119.800 0.082 0.000 2.408 114 Q HA 0.389 4.729 4.340 0.000 0.000 0.205 114 Q C 0.365 176.419 176.000 0.090 0.000 0.919 114 Q CA 0.025 55.865 55.803 0.062 0.000 0.932 114 Q CB -0.085 28.667 28.738 0.023 0.000 1.058 114 Q HN 0.563 nan 8.270 nan 0.000 0.517 115 L N 2.461 123.773 121.223 0.148 0.000 2.426 115 L HA 0.140 4.480 4.340 0.000 0.000 0.271 115 L C 0.422 177.526 176.870 0.389 0.000 1.169 115 L CA 0.303 55.283 54.840 0.232 0.000 0.836 115 L CB 0.425 42.577 42.059 0.155 0.000 1.112 115 L HN 0.018 nan 8.230 nan 0.000 0.465 116 K N 1.184 121.835 120.400 0.417 0.000 2.555 116 K HA 0.292 4.612 4.320 0.000 0.000 0.279 116 K C -0.998 175.812 176.600 0.351 0.000 0.986 116 K CA -0.951 55.586 56.287 0.417 0.000 0.880 116 K CB 1.387 34.004 32.500 0.196 0.000 1.474 116 K HN 0.478 nan 8.250 nan 0.000 0.433 117 H N 2.773 121.871 119.070 0.046 0.000 3.082 117 H HA 0.101 4.657 4.556 0.000 0.000 0.275 117 H C 0.713 175.958 175.328 -0.138 0.000 1.032 117 H CA -0.082 55.733 56.048 -0.389 0.000 1.477 117 H CB 0.529 30.090 29.762 -0.334 0.000 1.520 117 H HN 0.685 nan 8.280 nan 0.000 0.521 118 I N 2.211 122.589 120.570 -0.319 0.000 3.035 118 I HA 0.394 4.564 4.170 0.000 0.000 0.271 118 I C 0.858 176.872 176.117 -0.171 0.000 1.190 118 I CA 0.505 61.727 61.300 -0.130 0.000 1.472 118 I CB 0.664 38.733 38.000 0.116 0.000 1.116 118 I HN 0.599 nan 8.210 nan 0.000 0.443 119 G N 0.177 108.667 108.800 -0.516 0.000 2.320 119 G HA2 0.389 4.349 3.960 0.000 0.000 0.297 119 G HA3 0.389 4.349 3.960 0.000 0.000 0.297 119 G C -1.343 173.320 174.900 -0.394 0.000 1.344 119 G CA -0.448 44.457 45.100 -0.325 0.000 0.851 119 G HN -0.020 nan 8.290 nan 0.000 0.567 120 T N 0.453 114.894 114.554 -0.189 0.000 2.841 120 T HA 0.613 4.963 4.350 0.000 0.000 0.285 120 T C -0.696 173.886 174.700 -0.197 0.000 0.991 120 T CA -0.342 61.554 62.100 -0.340 0.000 0.966 120 T CB 1.585 70.312 68.868 -0.235 0.000 0.962 120 T HN 0.757 nan 8.240 nan 0.000 0.438 121 L N 2.607 123.604 121.223 -0.378 0.000 2.313 121 L HA 0.690 5.030 4.340 0.000 0.000 0.283 121 L C -0.352 176.438 176.870 -0.134 0.000 1.013 121 L CA -0.278 54.530 54.840 -0.053 0.000 0.816 121 L CB 1.274 43.366 42.059 0.055 0.000 1.236 121 L HN 0.550 nan 8.230 nan 0.000 0.419 122 S N 2.382 118.055 115.700 -0.044 0.000 2.541 122 S HA 0.635 5.105 4.470 0.000 0.000 0.283 122 S C -0.501 174.055 174.600 -0.072 0.000 1.196 122 S CA -0.447 57.702 58.200 -0.085 0.000 1.062 122 S CB 1.599 64.751 63.200 -0.080 0.000 1.009 122 S HN 0.700 nan 8.310 nan 0.000 0.502 123 T N 1.804 116.317 114.554 -0.068 0.000 2.881 123 T HA 0.376 4.726 4.350 0.000 0.000 0.290 123 T C -0.576 174.129 174.700 0.008 0.000 1.000 123 T CA -0.517 61.560 62.100 -0.040 0.000 0.978 123 T CB 1.645 70.515 68.868 0.003 0.000 0.997 123 T HN 0.429 nan 8.240 nan 0.000 0.443 124 S N 2.581 118.310 115.700 0.048 0.000 2.422 124 S HA 0.569 5.039 4.470 0.000 0.000 0.298 124 S C -0.284 174.581 174.600 0.442 0.000 1.118 124 S CA -0.787 57.546 58.200 0.221 0.000 1.083 124 S CB 0.158 63.484 63.200 0.211 0.000 0.971 124 S HN 0.649 nan 8.310 nan 0.000 0.478 125 R N 3.339 124.041 120.500 0.336 0.000 2.534 125 R HA 0.731 5.071 4.340 0.000 0.000 0.301 125 R C -1.157 175.054 176.300 -0.149 0.000 0.961 125 R CA -0.552 55.649 56.100 0.168 0.000 0.871 125 R CB 1.423 31.766 30.300 0.072 0.000 1.170 125 R HN 0.641 nan 8.270 nan 0.000 0.446 126 A N 3.777 126.291 122.820 -0.510 0.000 2.330 126 A HA 0.506 4.826 4.320 0.000 0.000 0.327 126 A C -1.052 176.345 177.584 -0.310 0.000 1.155 126 A CA -0.661 50.962 52.037 -0.691 0.000 0.803 126 A CB 1.265 19.437 19.000 -1.379 0.000 1.208 126 A HN 0.826 nan 8.150 nan 0.000 0.477 127 E N 1.133 121.208 120.200 -0.208 0.000 2.248 127 E HA 0.616 4.966 4.350 0.000 0.000 0.267 127 E C -1.049 175.503 176.600 -0.080 0.000 0.877 127 E CA -0.485 55.849 56.400 -0.109 0.000 0.759 127 E CB 2.480 32.136 29.700 -0.073 0.000 1.182 127 E HN 0.709 nan 8.360 nan 0.000 0.418 128 I N -1.577 118.975 120.570 -0.031 0.000 2.865 128 I HA 0.505 4.675 4.170 0.000 0.000 0.302 128 I C -0.190 175.971 176.117 0.073 0.000 1.140 128 I CA -1.095 60.214 61.300 0.015 0.000 1.021 128 I CB 2.199 40.217 38.000 0.030 0.000 1.233 128 I HN 0.380 nan 8.210 nan 0.000 0.427 129 S N 3.396 119.141 115.700 0.076 0.000 2.481 129 S HA 0.372 4.842 4.470 0.000 0.000 0.276 129 S C -0.934 173.781 174.600 0.191 0.000 1.247 129 S CA -0.175 58.086 58.200 0.103 0.000 1.053 129 S CB 0.133 63.363 63.200 0.050 0.000 0.925 129 S HN 0.641 nan 8.310 nan 0.000 0.491 130 Y N 3.327 123.713 120.300 0.144 0.000 2.331 130 Y HA 0.342 4.892 4.550 0.000 0.000 0.334 130 Y C 0.638 176.679 175.900 0.237 0.000 0.960 130 Y CA -0.339 57.879 58.100 0.196 0.000 1.130 130 Y CB 0.543 39.161 38.460 0.264 0.000 1.164 130 Y HN 0.994 nan 8.280 nan 0.000 0.458 131 E N 1.626 121.651 120.200 -0.291 0.000 3.289 131 E HA -0.442 3.908 4.350 0.000 0.000 0.386 131 E C 0.535 177.144 176.600 0.014 0.000 1.526 131 E CA 1.907 58.216 56.400 -0.151 0.000 1.519 131 E CB -0.800 28.835 29.700 -0.107 0.000 1.657 131 E HN 0.740 nan 8.360 nan 0.000 0.479 132 Q N 1.572 121.415 119.800 0.072 0.000 2.201 132 Q HA 0.467 4.807 4.340 0.000 0.000 0.217 132 Q C 0.620 176.665 176.000 0.075 0.000 0.860 132 Q CA 1.283 57.102 55.803 0.026 0.000 0.984 132 Q CB 0.870 29.553 28.738 -0.091 0.000 1.095 132 Q HN 0.609 nan 8.270 nan 0.000 0.477 133 G N -0.721 108.199 108.800 0.199 0.000 3.058 133 G HA2 0.711 4.671 3.960 0.000 0.000 0.282 133 G HA3 0.711 4.671 3.960 0.000 0.000 0.282 133 G C -1.187 173.718 174.900 0.007 0.000 1.248 133 G CA -0.607 44.476 45.100 -0.028 0.000 0.822 133 G HN 0.330 nan 8.290 nan 0.000 0.579 134 I N 0.222 120.651 120.570 -0.235 0.000 2.545 134 I HA 0.416 4.586 4.170 0.000 0.000 0.292 134 I C -1.356 174.745 176.117 -0.026 0.000 1.040 134 I CA -0.716 60.545 61.300 -0.065 0.000 1.068 134 I CB 2.316 40.255 38.000 -0.101 0.000 1.251 134 I HN 0.256 nan 8.210 nan 0.000 0.424 135 L N 6.890 128.194 121.223 0.134 0.000 2.305 135 L HA 0.546 4.886 4.340 0.000 0.000 0.284 135 L C -0.918 175.970 176.870 0.030 0.000 1.013 135 L CA -0.030 54.895 54.840 0.141 0.000 0.819 135 L CB 0.981 43.098 42.059 0.098 0.000 1.227 135 L HN 0.634 nan 8.230 nan 0.000 0.417 136 C N 5.501 124.820 119.300 0.033 0.000 2.329 136 C HA 0.551 5.011 4.460 0.000 0.000 0.329 136 C C 0.054 175.084 174.990 0.067 0.000 1.275 136 C CA -1.055 57.973 59.018 0.016 0.000 1.726 136 C CB 0.643 28.396 27.740 0.020 0.000 2.291 136 C HN 0.661 nan 8.230 nan 0.000 0.514 137 L N 3.607 124.863 121.223 0.055 0.000 2.276 137 L HA 0.383 4.723 4.340 0.000 0.000 0.286 137 L C -0.815 176.375 176.870 0.534 0.000 1.024 137 L CA 0.185 55.179 54.840 0.255 0.000 0.826 137 L CB 0.703 42.754 42.059 -0.012 0.000 1.211 137 L HN 0.629 nan 8.230 nan 0.000 0.422 138 D N 1.630 122.385 120.400 0.592 0.000 2.381 138 D HA 0.202 4.842 4.640 0.000 0.000 0.235 138 D C -0.587 175.861 176.300 0.247 0.000 1.068 138 D CA -0.112 54.122 54.000 0.390 0.000 0.832 138 D CB 1.261 42.181 40.800 0.199 0.000 1.101 138 D HN 0.404 nan 8.370 nan 0.000 0.515 139 H N 1.406 120.516 119.070 0.068 0.000 2.581 139 H HA 0.458 5.014 4.556 0.000 0.000 0.308 139 H C -0.941 174.277 175.328 -0.183 0.000 1.040 139 H CA -0.449 55.404 56.048 -0.324 0.000 1.231 139 H CB 0.708 30.294 29.762 -0.293 0.000 1.396 139 H HN 0.155 nan 8.280 nan 0.000 0.467 140 S N 2.945 118.486 115.700 -0.265 0.000 2.532 140 S HA 0.345 4.815 4.470 0.000 0.000 0.301 140 S C -0.772 173.727 174.600 -0.167 0.000 1.083 140 S CA -0.860 57.247 58.200 -0.155 0.000 1.025 140 S CB 1.768 65.001 63.200 0.055 0.000 1.056 140 S HN 0.772 nan 8.310 nan 0.000 0.494 141 S N 1.583 117.240 115.700 -0.071 0.000 2.538 141 S HA 0.854 5.324 4.470 0.000 0.000 0.288 141 S C -1.309 173.389 174.600 0.162 0.000 1.108 141 S CA -0.815 57.342 58.200 -0.072 0.000 0.971 141 S CB 0.922 64.024 63.200 -0.162 0.000 1.041 141 S HN 0.859 nan 8.310 nan 0.000 0.483 142 Y N -0.277 120.015 120.300 -0.014 0.000 2.474 142 Y HA 0.567 5.117 4.550 0.000 0.000 0.326 142 Y C -0.299 175.602 175.900 0.001 0.000 1.160 142 Y CA -1.913 56.233 58.100 0.077 0.000 1.056 142 Y CB 0.084 38.690 38.460 0.244 0.000 1.330 142 Y HN 0.679 nan 8.280 nan 0.000 0.447 143 L N 3.253 124.537 121.223 0.102 0.000 3.678 143 L HA -0.285 4.056 4.340 0.000 0.000 0.425 143 L C 1.263 178.069 176.870 -0.106 0.000 1.240 143 L CA 1.306 56.130 54.840 -0.026 0.000 0.876 143 L CB -1.693 40.296 42.059 -0.116 0.000 1.766 143 L HN 1.679 nan 8.230 nan 0.000 0.917 144 G N -0.600 108.140 108.800 -0.100 0.000 2.268 144 G HA2 -0.325 3.635 3.960 0.000 0.000 0.240 144 G HA3 -0.325 3.635 3.960 0.000 0.000 0.240 144 G C 0.321 175.124 174.900 -0.162 0.000 1.010 144 G CA 0.444 45.479 45.100 -0.107 0.000 0.618 144 G HN 0.771 nan 8.290 nan 0.000 0.516 145 I N -1.141 119.258 120.570 -0.286 0.000 3.474 145 I HA 0.966 5.136 4.170 0.000 0.000 0.294 145 I C -0.113 175.748 176.117 -0.427 0.000 1.185 145 I CA -0.602 60.495 61.300 -0.337 0.000 1.003 145 I CB 1.816 39.589 38.000 -0.379 0.000 1.327 145 I HN 0.449 nan 8.210 nan 0.000 0.541 146 E N 0.361 120.349 120.200 -0.353 0.000 2.445 146 E HA 0.610 4.960 4.350 0.000 0.000 0.279 146 E C -2.145 174.300 176.600 -0.258 0.000 1.018 146 E CA -0.831 55.380 56.400 -0.314 0.000 0.816 146 E CB 2.244 31.832 29.700 -0.187 0.000 1.356 146 E HN 0.815 nan 8.360 nan 0.000 0.462 147 D N -0.838 119.394 120.400 -0.279 0.000 2.665 147 D HA 0.412 5.052 4.640 0.000 0.000 0.287 147 D C -1.634 174.341 176.300 -0.541 0.000 1.266 147 D CA -0.560 53.282 54.000 -0.264 0.000 0.830 147 D CB 0.460 41.262 40.800 0.004 0.000 1.356 147 D HN 0.436 nan 8.370 nan 0.000 0.437 148 Y N -0.975 119.269 120.300 -0.094 0.000 2.462 148 Y HA 0.666 5.216 4.550 0.000 0.000 0.346 148 Y C -0.196 175.692 175.900 -0.020 0.000 0.976 148 Y CA -0.831 57.101 58.100 -0.280 0.000 1.044 148 Y CB 2.576 40.708 38.460 -0.546 0.000 1.230 148 Y HN 0.504 nan 8.280 nan 0.000 0.455 149 E N 2.622 122.964 120.200 0.238 0.000 2.335 149 E HA 0.474 4.824 4.350 0.000 0.000 0.280 149 E C -1.926 174.891 176.600 0.361 0.000 0.918 149 E CA -0.677 55.884 56.400 0.268 0.000 0.765 149 E CB 2.541 32.338 29.700 0.162 0.000 1.218 149 E HN 0.731 nan 8.360 nan 0.000 0.425 150 I N 2.818 123.570 120.570 0.304 0.000 2.460 150 I HA 0.400 4.570 4.170 0.000 0.000 0.298 150 I C -1.181 175.089 176.117 0.256 0.000 0.989 150 I CA -0.326 61.131 61.300 0.262 0.000 1.173 150 I CB 1.107 39.227 38.000 0.199 0.000 1.338 150 I HN 0.563 nan 8.210 nan 0.000 0.456 151 E N 6.280 126.598 120.200 0.197 0.000 2.331 151 E HA 0.319 4.670 4.350 0.000 0.000 0.275 151 E C -1.729 174.966 176.600 0.159 0.000 0.895 151 E CA -0.602 55.858 56.400 0.100 0.000 0.753 151 E CB 2.793 32.501 29.700 0.014 0.000 1.216 151 E HN 0.403 nan 8.360 nan 0.000 0.434 152 F N 1.786 121.689 119.950 -0.079 0.000 2.444 152 F HA 0.322 4.849 4.527 0.000 0.000 0.342 152 F C -0.483 175.293 175.800 -0.040 0.000 1.121 152 F CA -0.656 57.352 58.000 0.013 0.000 0.997 152 F CB 1.175 40.282 39.000 0.178 0.000 1.130 152 F HN 0.348 nan 8.300 nan 0.000 0.454 153 E N 4.434 124.186 120.200 -0.748 0.000 2.081 153 E HA 0.436 4.786 4.350 0.000 0.000 0.281 153 E C 0.112 176.196 176.600 -0.861 0.000 0.986 153 E CA -0.528 55.519 56.400 -0.588 0.000 0.796 153 E CB 1.153 30.646 29.700 -0.345 0.000 1.085 153 E HN 0.833 nan 8.360 nan 0.000 0.398 154 G N 0.728 109.238 108.800 -0.483 0.000 2.552 154 G HA2 0.187 4.147 3.960 0.000 0.000 0.318 154 G HA3 0.187 4.147 3.960 0.000 0.000 0.318 154 G C 0.423 175.261 174.900 -0.104 0.000 1.240 154 G CA -0.281 44.685 45.100 -0.223 0.000 1.002 154 G HN 0.433 nan 8.290 nan 0.000 0.493 155 T N -1.813 112.727 114.554 -0.023 0.000 3.000 155 T HA 0.254 4.604 4.350 0.000 0.000 0.248 155 T C 0.975 175.694 174.700 0.031 0.000 1.034 155 T CA 1.010 63.102 62.100 -0.012 0.000 1.060 155 T CB -0.271 68.586 68.868 -0.019 0.000 0.983 155 T HN 0.898 nan 8.240 nan 0.000 0.482 156 S N 0.047 115.794 115.700 0.078 0.000 2.548 156 S HA 0.515 4.986 4.470 0.000 0.000 0.286 156 S C 0.584 175.258 174.600 0.125 0.000 1.098 156 S CA -0.778 57.482 58.200 0.099 0.000 0.930 156 S CB 1.860 65.133 63.200 0.122 0.000 1.070 156 S HN 0.106 nan 8.310 nan 0.000 0.480 157 E N 1.614 121.872 120.200 0.096 0.000 2.085 157 E HA -0.147 4.204 4.350 0.000 0.000 0.194 157 E C 1.478 178.146 176.600 0.114 0.000 0.994 157 E CA 1.327 57.783 56.400 0.093 0.000 0.801 157 E CB -0.110 29.629 29.700 0.065 0.000 0.743 157 E HN 0.738 nan 8.360 nan 0.000 0.453 158 E N 0.187 120.453 120.200 0.109 0.000 2.031 158 E HA -0.175 4.175 4.350 0.000 0.000 0.193 158 E C 2.165 178.843 176.600 0.130 0.000 0.994 158 E CA 0.859 57.316 56.400 0.094 0.000 0.800 158 E CB -0.352 29.387 29.700 0.064 0.000 0.752 158 E HN 0.341 nan 8.360 nan 0.000 0.447 159 H N 0.405 119.533 119.070 0.096 0.000 2.428 159 H HA 0.088 4.644 4.556 0.000 0.000 0.296 159 H C 1.880 177.312 175.328 0.174 0.000 1.062 159 H CA 1.287 57.404 56.048 0.116 0.000 1.350 159 H CB 0.087 29.919 29.762 0.118 0.000 1.403 159 H HN 0.125 nan 8.280 nan 0.000 0.533 160 A N -0.232 122.817 122.820 0.382 0.000 1.933 160 A HA -0.151 4.169 4.320 0.000 0.000 0.218 160 A C 2.621 180.398 177.584 0.321 0.000 1.175 160 A CA 2.033 54.335 52.037 0.442 0.000 0.628 160 A CB -0.857 18.344 19.000 0.335 0.000 0.814 160 A HN 0.463 nan 8.150 nan 0.000 0.444 161 T N -0.297 114.390 114.554 0.222 0.000 2.674 161 T HA -0.124 4.226 4.350 0.000 0.000 0.265 161 T C 1.897 176.692 174.700 0.158 0.000 1.039 161 T CA 1.609 63.819 62.100 0.183 0.000 1.150 161 T CB -0.538 68.403 68.868 0.122 0.000 0.864 161 T HN 0.149 nan 8.240 nan 0.000 0.427 162 V N 1.745 121.727 119.914 0.113 0.000 2.287 162 V HA -0.214 3.906 4.120 0.000 0.000 0.248 162 V C 2.817 178.950 176.094 0.064 0.000 1.053 162 V CA 2.197 64.531 62.300 0.056 0.000 1.027 162 V CB -1.221 30.585 31.823 -0.027 0.000 0.646 162 V HN 0.550 nan 8.190 nan 0.000 0.447 163 T N -0.247 114.363 114.554 0.093 0.000 2.746 163 T HA -0.169 4.182 4.350 0.000 0.000 0.267 163 T C 1.693 176.314 174.700 -0.132 0.000 1.039 163 T CA 1.771 63.841 62.100 -0.049 0.000 1.142 163 T CB -0.369 68.336 68.868 -0.272 0.000 0.866 163 T HN 0.406 nan 8.240 nan 0.000 0.444 164 F N 2.000 121.820 119.950 -0.216 0.000 2.163 164 F HA -0.033 4.494 4.527 0.000 0.000 0.297 164 F C 2.486 178.258 175.800 -0.047 0.000 1.094 164 F CA 0.950 58.868 58.000 -0.137 0.000 1.290 164 F CB -0.323 38.683 39.000 0.009 0.000 1.017 164 F HN -0.029 nan 8.300 nan 0.000 0.483 165 Q N 0.397 120.202 119.800 0.007 0.000 2.170 165 Q HA -0.218 4.122 4.340 0.000 0.000 0.203 165 Q C 2.256 178.197 176.000 -0.098 0.000 0.976 165 Q CA 1.475 57.242 55.803 -0.061 0.000 0.858 165 Q CB -0.703 28.046 28.738 0.019 0.000 0.907 165 Q HN 0.536 nan 8.270 nan 0.000 0.433 166 E N 0.913 121.076 120.200 -0.062 0.000 2.072 166 E HA -0.139 4.211 4.350 0.000 0.000 0.191 166 E C 2.049 178.623 176.600 -0.042 0.000 0.985 166 E CA 0.637 57.016 56.400 -0.035 0.000 0.801 166 E CB -0.099 29.612 29.700 0.018 0.000 0.750 166 E HN 0.369 nan 8.360 nan 0.000 0.452 167 I N 0.962 121.476 120.570 -0.093 0.000 2.179 167 I HA -0.312 3.858 4.170 0.000 0.000 0.242 167 I C 2.630 178.709 176.117 -0.064 0.000 1.088 167 I CA 0.891 62.154 61.300 -0.061 0.000 1.357 167 I CB -0.268 37.524 38.000 -0.346 0.000 1.051 167 I HN 0.111 nan 8.210 nan 0.000 0.409 168 L N 0.375 121.424 121.223 -0.290 0.000 2.046 168 L HA -0.242 4.098 4.340 0.000 0.000 0.208 168 L C 2.611 179.424 176.870 -0.095 0.000 1.077 168 L CA 1.496 56.200 54.840 -0.225 0.000 0.747 168 L CB -0.573 41.311 42.059 -0.292 0.000 0.896 168 L HN 0.224 nan 8.230 nan 0.000 0.432 169 K N -0.452 119.892 120.400 -0.093 0.000 2.031 169 K HA -0.124 4.196 4.320 0.000 0.000 0.205 169 K C 2.112 178.651 176.600 -0.101 0.000 1.049 169 K CA 1.648 57.889 56.287 -0.076 0.000 0.939 169 K CB -0.009 32.450 32.500 -0.069 0.000 0.717 169 K HN 0.131 nan 8.250 nan 0.000 0.438 170 T N 0.378 114.846 114.554 -0.143 0.000 2.684 170 T HA -0.120 4.230 4.350 0.000 0.000 0.267 170 T C 1.056 175.462 174.700 -0.491 0.000 1.036 170 T CA 1.437 63.336 62.100 -0.337 0.000 1.148 170 T CB -0.180 68.420 68.868 -0.447 0.000 0.863 170 T HN 0.160 nan 8.240 nan 0.000 0.436 171 F N 1.179 121.085 119.950 -0.073 0.000 2.660 171 F HA 0.359 4.886 4.527 0.000 0.000 0.302 171 F C 1.120 176.881 175.800 -0.065 0.000 1.103 171 F CA -0.443 57.516 58.000 -0.068 0.000 1.340 171 F CB -0.369 38.577 39.000 -0.090 0.000 1.048 171 F HN -0.132 nan 8.300 nan 0.000 0.551 172 S N 1.652 117.370 115.700 0.029 0.000 3.524 172 S HA -0.154 4.316 4.470 0.000 0.000 0.377 172 S C -0.097 174.518 174.600 0.024 0.000 0.949 172 S CA 0.032 58.237 58.200 0.008 0.000 1.264 172 S CB -1.560 61.640 63.200 -0.001 0.000 0.918 172 S HN 0.133 nan 8.310 nan 0.000 0.517 173 I N 2.319 122.897 120.570 0.013 0.000 2.321 173 I HA 0.283 4.454 4.170 0.000 0.000 0.291 173 I C 0.970 177.080 176.117 -0.011 0.000 0.998 173 I CA -0.594 60.708 61.300 0.003 0.000 1.227 173 I CB 1.118 39.104 38.000 -0.024 0.000 1.368 173 I HN 0.460 nan 8.210 nan 0.000 0.466 174 S N 5.842 121.548 115.700 0.010 0.000 2.474 174 S HA 0.312 4.782 4.470 0.000 0.000 0.276 174 S C -0.154 174.466 174.600 0.033 0.000 1.227 174 S CA -0.685 57.524 58.200 0.015 0.000 1.050 174 S CB 1.256 64.468 63.200 0.020 0.000 0.939 174 S HN 0.653 nan 8.310 nan 0.000 0.490 175 Q N 2.168 121.990 119.800 0.037 0.000 2.327 175 Q HA 0.516 4.856 4.340 0.000 0.000 0.254 175 Q C -0.479 175.567 176.000 0.077 0.000 0.952 175 Q CA -0.647 55.203 55.803 0.077 0.000 0.884 175 Q CB 0.899 29.697 28.738 0.098 0.000 1.224 175 Q HN 0.824 nan 8.270 nan 0.000 0.422 176 V N 0.804 120.773 119.914 0.092 0.000 3.007 176 V HA 0.682 4.802 4.120 0.000 0.000 0.311 176 V C -2.636 173.503 176.094 0.075 0.000 1.120 176 V CA -2.445 59.899 62.300 0.073 0.000 0.980 176 V CB 1.411 33.274 31.823 0.066 0.000 1.033 176 V HN 0.808 nan 8.190 nan 0.000 0.429 177 P HA 0.239 nan 4.420 nan 0.000 0.264 177 P C -0.322 177.004 177.300 0.042 0.000 1.193 177 P CA 0.591 63.718 63.100 0.046 0.000 0.763 177 P CB 0.410 32.130 31.700 0.033 0.000 0.810 178 T N 2.516 117.091 114.554 0.035 0.000 3.066 178 T HA 0.209 4.559 4.350 0.000 0.000 0.318 178 T C 0.073 174.772 174.700 -0.002 0.000 0.979 178 T CA -0.730 61.386 62.100 0.026 0.000 1.025 178 T CB 0.864 69.760 68.868 0.047 0.000 1.002 178 T HN 0.443 nan 8.240 nan 0.000 0.453 179 E N 3.356 123.544 120.200 -0.019 0.000 2.342 179 E HA 0.309 4.659 4.350 0.000 0.000 0.257 179 E C -0.343 176.209 176.600 -0.080 0.000 1.150 179 E CA -0.921 55.450 56.400 -0.049 0.000 0.926 179 E CB 0.679 30.343 29.700 -0.059 0.000 1.074 179 E HN 0.273 nan 8.360 nan 0.000 0.449 180 N N 1.118 119.752 118.700 -0.110 0.000 2.416 180 N HA -0.037 4.703 4.740 0.000 0.000 0.246 180 N C 0.716 176.095 175.510 -0.217 0.000 1.260 180 N CA 0.063 53.029 53.050 -0.140 0.000 0.897 180 N CB 0.674 39.076 38.487 -0.142 0.000 1.110 180 N HN 0.489 nan 8.380 nan 0.000 0.439 181 K N 0.938 121.222 120.400 -0.194 0.000 2.059 181 K HA -0.182 4.138 4.320 0.000 0.000 0.212 181 K C 1.814 178.155 176.600 -0.432 0.000 1.050 181 K CA 1.183 57.322 56.287 -0.248 0.000 0.927 181 K CB -0.158 32.269 32.500 -0.121 0.000 0.714 181 K HN 0.515 nan 8.250 nan 0.000 0.447 182 I N 1.024 121.248 120.570 -0.577 0.000 2.361 182 I HA -0.319 3.851 4.170 0.000 0.000 0.251 182 I C 2.065 177.434 176.117 -1.247 0.000 1.133 182 I CA 1.348 61.997 61.300 -1.084 0.000 1.413 182 I CB 0.100 37.463 38.000 -1.062 0.000 1.073 182 I HN 0.268 nan 8.210 nan 0.000 0.424 183 Q N 0.426 119.678 119.800 -0.913 0.000 2.096 183 Q HA -0.116 4.224 4.340 0.000 0.000 0.197 183 Q C 2.257 177.916 176.000 -0.569 0.000 0.964 183 Q CA 1.101 56.363 55.803 -0.902 0.000 0.838 183 Q CB -0.308 28.223 28.738 -0.345 0.000 0.906 183 Q HN 0.566 nan 8.270 nan 0.000 0.444 184 R N -0.254 120.010 120.500 -0.393 0.000 2.120 184 R HA -0.103 4.237 4.340 0.000 0.000 0.234 184 R C 2.113 178.246 176.300 -0.278 0.000 1.123 184 R CA 0.936 56.891 56.100 -0.242 0.000 0.975 184 R CB -0.359 29.831 30.300 -0.183 0.000 0.866 184 R HN 0.172 nan 8.270 nan 0.000 0.446 185 F N 1.711 121.289 119.950 -0.620 0.000 2.031 185 F HA -0.252 4.275 4.527 0.000 0.000 0.295 185 F C 1.898 177.631 175.800 -0.112 0.000 1.133 185 F CA 1.656 59.392 58.000 -0.439 0.000 1.188 185 F CB -0.369 38.381 39.000 -0.418 0.000 0.974 185 F HN -0.042 nan 8.300 nan 0.000 0.473 186 F N 0.389 120.408 119.950 0.115 0.000 2.710 186 F HA 0.158 4.685 4.527 0.000 0.000 0.298 186 F C 2.336 178.091 175.800 -0.074 0.000 1.137 186 F CA 0.337 58.370 58.000 0.055 0.000 1.444 186 F CB -2.185 36.960 39.000 0.243 0.000 1.111 186 F HN 0.051 nan 8.300 nan 0.000 0.580 187 S N 0.020 115.807 115.700 0.146 0.000 2.402 187 S HA -0.156 4.314 4.470 0.000 0.000 0.229 187 S C 2.099 176.707 174.600 0.013 0.000 1.021 187 S CA 0.685 58.925 58.200 0.067 0.000 0.974 187 S CB -0.486 62.723 63.200 0.015 0.000 0.800 187 S HN 0.373 nan 8.310 nan 0.000 0.484 188 K N 1.858 122.249 120.400 -0.015 0.000 2.062 188 K HA 0.002 4.322 4.320 0.000 0.000 0.205 188 K C 2.229 178.787 176.600 -0.070 0.000 1.051 188 K CA 1.382 57.649 56.287 -0.033 0.000 0.941 188 K CB -0.462 32.041 32.500 0.004 0.000 0.719 188 K HN 0.498 nan 8.250 nan 0.000 0.440 189 K N 0.818 121.151 120.400 -0.112 0.000 2.063 189 K HA -0.154 4.167 4.320 0.000 0.000 0.208 189 K C 1.094 177.704 176.600 0.016 0.000 1.048 189 K CA 1.590 57.840 56.287 -0.062 0.000 0.928 189 K CB -0.125 32.381 32.500 0.010 0.000 0.713 189 K HN 0.269 nan 8.250 nan 0.000 0.442 190 E N 0.000 120.216 120.200 0.027 0.000 2.725 190 E HA 0.000 4.350 4.350 0.000 0.000 0.291 190 E CA 0.000 56.404 56.400 0.007 0.000 0.976 190 E CB 0.000 29.675 29.700 -0.041 0.000 0.812 190 E HN 0.000 nan 8.360 nan 0.000 0.440