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 1xzj_1_A DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScADVIF IFARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLGDNAL PRGTSSAAIR EMLGLFQQAN TKcPDATLIA DATA SEQUENCE GGYSQGAALA AASIEDLDSA IRDKIAGTVL FGYTKNLQNR GRIPNYPADR DATA SEQUENCE TKVFcNTGDL VcTGSLIVAA PHLAYGPDAR GPAPEFLIEK VRAVRGS 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.303 176.300 0.005 0.000 0.893 17 R CA 0.000 56.100 56.100 0.000 0.000 0.921 17 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 18 T N -1.788 112.770 114.554 0.008 0.000 3.118 18 T HA 0.028 nan 4.350 nan 0.000 0.260 18 T C -0.772 173.945 174.700 0.028 0.000 1.139 18 T CA 1.143 63.255 62.100 0.019 0.000 1.085 18 T CB 0.149 69.029 68.868 0.020 0.000 0.934 18 T HN 0.011 8.254 8.240 0.005 0.000 0.518 19 T N 3.558 118.123 114.554 0.018 0.000 2.809 19 T HA 0.163 nan 4.350 nan 0.000 0.284 19 T C -1.196 173.511 174.700 0.012 0.000 0.992 19 T CA -0.134 61.975 62.100 0.016 0.000 0.957 19 T CB 1.082 69.953 68.868 0.004 0.000 0.942 19 T HN -0.384 7.809 8.240 0.012 0.053 0.439 20 R N 5.054 125.565 120.500 0.017 0.000 2.538 20 R HA 0.252 nan 4.340 nan 0.000 0.292 20 R C -1.797 174.496 176.300 -0.011 0.000 1.008 20 R CA -1.408 54.698 56.100 0.009 0.000 0.896 20 R CB 2.983 33.307 30.300 0.041 0.000 1.187 20 R HN 0.243 8.529 8.270 0.026 0.000 0.440 21 D N 5.294 125.665 120.400 -0.048 0.000 2.945 21 D HA 0.237 nan 4.640 nan 0.000 0.366 21 D C -0.212 175.990 176.300 -0.163 0.000 1.352 21 D CA -0.112 53.838 54.000 -0.083 0.000 0.810 21 D CB 1.349 42.103 40.800 -0.077 0.000 1.170 21 D HN 0.474 8.811 8.370 -0.054 0.000 0.461 22 D N 1.739 122.033 120.400 -0.176 0.000 2.149 22 D HA -0.256 nan 4.640 nan 0.000 0.198 22 D C 1.818 177.685 176.300 -0.722 0.000 0.990 22 D CA 3.717 57.474 54.000 -0.406 0.000 0.839 22 D CB -0.239 40.407 40.800 -0.257 0.000 0.948 22 D HN 0.045 8.364 8.370 -0.085 0.000 0.460 23 L N -1.450 119.568 121.223 -0.341 0.000 2.027 23 L HA -0.230 nan 4.340 nan 0.000 0.206 23 L C 1.246 177.947 176.870 -0.281 0.000 1.074 23 L CA 3.443 58.139 54.840 -0.240 0.000 0.745 23 L CB -0.210 41.875 42.059 0.043 0.000 0.898 23 L HN -0.286 7.851 8.230 -0.154 0.000 0.433 24 I N -2.131 118.322 120.570 -0.195 0.000 2.226 24 I HA -0.517 nan 4.170 nan 0.000 0.245 24 I C 1.902 177.906 176.117 -0.188 0.000 1.100 24 I CA 3.395 64.607 61.300 -0.146 0.000 1.374 24 I CB -0.257 37.683 38.000 -0.101 0.000 1.057 24 I HN -0.428 7.683 8.210 -0.164 0.000 0.413 25 N N -2.155 116.388 118.700 -0.261 0.000 2.416 25 N HA -0.045 nan 4.740 nan 0.000 0.177 25 N C 1.019 176.330 175.510 -0.330 0.000 1.036 25 N CA 0.365 53.267 53.050 -0.245 0.000 0.901 25 N CB 0.061 38.414 38.487 -0.224 0.000 0.976 25 N HN -0.168 8.038 8.380 -0.289 0.000 0.444 26 G N 0.756 109.181 108.800 -0.625 0.000 2.432 26 G HA2 -0.130 nan 3.960 nan 0.000 0.239 26 G HA3 -0.130 nan 3.960 nan 0.000 0.239 26 G C -1.917 172.859 174.900 -0.207 0.000 1.291 26 G CA -0.073 44.538 45.100 -0.815 0.000 0.863 26 G HN -0.406 7.222 8.290 -0.732 0.223 0.560 27 N N 1.960 120.701 118.700 0.068 0.000 2.430 27 N HA -0.060 nan 4.740 nan 0.000 0.265 27 N C 0.793 176.476 175.510 0.289 0.000 1.100 27 N CA 0.882 54.026 53.050 0.157 0.000 0.961 27 N CB 1.019 39.583 38.487 0.128 0.000 1.075 27 N HN 0.133 8.578 8.380 0.108 0.000 0.478 28 S N 6.562 122.381 115.700 0.198 0.000 2.400 28 S HA -0.274 nan 4.470 nan 0.000 0.232 28 S C 1.199 175.873 174.600 0.124 0.000 1.025 28 S CA 2.680 60.989 58.200 0.181 0.000 0.993 28 S CB 0.115 63.382 63.200 0.113 0.000 0.808 28 S HN 0.747 9.136 8.310 0.131 0.000 0.478 29 A N -0.989 121.892 122.820 0.103 0.000 2.119 29 A HA 0.006 nan 4.320 nan 0.000 0.217 29 A C 0.079 177.702 177.584 0.065 0.000 1.153 29 A CA 1.624 53.702 52.037 0.068 0.000 0.692 29 A CB -0.171 18.862 19.000 0.055 0.000 0.799 29 A HN 0.117 8.310 8.150 0.104 0.020 0.458 30 S N -3.008 112.757 115.700 0.108 0.000 2.204 30 S HA 0.172 nan 4.470 nan 0.000 0.178 30 S C -0.693 173.945 174.600 0.063 0.000 1.493 30 S CA -1.085 57.166 58.200 0.085 0.000 1.266 30 S CB 0.160 63.426 63.200 0.110 0.000 1.232 30 S HN -0.551 7.693 8.310 0.166 0.165 0.406 31 c N 1.969 120.521 118.600 -0.081 0.000 2.679 31 c HA -0.061 nan 4.570 nan 0.000 0.417 31 c C 0.781 174.478 174.090 -0.654 0.000 1.302 31 c CA 1.386 57.435 56.329 -0.467 0.000 1.973 31 c CB -0.026 42.297 42.510 -0.312 0.000 2.715 31 c HN 0.017 8.225 8.230 -0.037 0.000 0.628 32 A N 3.580 125.626 122.820 -1.290 0.000 2.313 32 A HA 0.100 nan 4.320 nan 0.000 0.261 32 A C -0.572 176.685 177.584 -0.545 0.000 1.090 32 A CA -0.380 51.128 52.037 -0.882 0.000 0.807 32 A CB 0.869 19.149 19.000 -1.199 0.000 1.055 32 A HN 0.344 7.074 8.150 -2.366 0.000 0.492 33 D N -0.843 119.340 120.400 -0.361 0.000 2.234 33 D HA 0.003 nan 4.640 nan 0.000 0.205 33 D C -0.436 175.684 176.300 -0.299 0.000 0.962 33 D CA 2.356 56.188 54.000 -0.279 0.000 0.855 33 D CB 0.966 41.631 40.800 -0.224 0.000 0.951 33 D HN -0.254 7.923 8.370 -0.321 0.000 0.500 34 V N -1.733 117.972 119.914 -0.349 0.000 2.588 34 V HA 0.635 nan 4.120 nan 0.000 0.304 34 V C -1.871 174.139 176.094 -0.140 0.000 1.042 34 V CA -0.877 61.239 62.300 -0.307 0.000 0.877 34 V CB 2.892 34.353 31.823 -0.604 0.000 0.996 34 V HN -0.555 7.387 8.190 -0.366 0.029 0.425 35 I N 4.470 125.038 120.570 -0.003 0.000 2.418 35 I HA 0.671 nan 4.170 nan 0.000 0.287 35 I C -2.166 174.105 176.117 0.255 0.000 1.008 35 I CA -1.277 60.114 61.300 0.151 0.000 1.104 35 I CB 2.799 40.892 38.000 0.155 0.000 1.264 35 I HN 0.505 8.710 8.210 -0.008 0.000 0.438 36 F N 9.018 129.042 119.950 0.124 0.000 2.411 36 F HA 0.685 nan 4.527 nan 0.000 0.352 36 F C -2.570 173.309 175.800 0.132 0.000 1.123 36 F CA -2.587 55.498 58.000 0.141 0.000 1.044 36 F CB 2.700 41.791 39.000 0.152 0.000 1.135 36 F HN 0.829 9.368 8.300 0.397 0.000 0.461 37 I N 7.714 128.084 120.570 -0.333 0.000 2.389 37 I HA 0.498 nan 4.170 nan 0.000 0.288 37 I C -2.451 173.331 176.117 -0.560 0.000 0.999 37 I CA -1.025 60.025 61.300 -0.418 0.000 1.129 37 I CB 1.951 39.662 38.000 -0.482 0.000 1.288 37 I HN 0.452 8.568 8.210 -0.157 0.000 0.444 38 F N 8.980 128.553 119.950 -0.628 0.000 2.540 38 F HA 0.574 nan 4.527 nan 0.000 0.317 38 F C -2.905 172.793 175.800 -0.170 0.000 1.104 38 F CA -2.321 55.408 58.000 -0.452 0.000 0.913 38 F CB 4.585 43.290 39.000 -0.491 0.000 1.170 38 F HN 0.428 8.577 8.300 -0.253 0.000 0.450 39 A N 6.161 128.512 122.820 -0.782 0.000 2.287 39 A HA 0.626 nan 4.320 nan 0.000 0.317 39 A C -2.161 175.134 177.584 -0.482 0.000 1.220 39 A CA -1.900 49.867 52.037 -0.449 0.000 0.835 39 A CB 2.107 20.849 19.000 -0.429 0.000 1.180 39 A HN 0.699 8.207 8.150 -1.070 0.000 0.500 40 R N 2.379 122.907 120.500 0.046 0.000 2.738 40 R HA 0.361 nan 4.340 nan 0.000 0.275 40 R C 0.076 176.492 176.300 0.194 0.000 1.121 40 R CA -0.718 55.506 56.100 0.207 0.000 1.207 40 R CB 0.814 31.263 30.300 0.248 0.000 1.141 40 R HN 0.342 8.739 8.270 0.211 0.000 0.571 41 G N -2.380 106.541 108.800 0.202 0.000 2.588 41 G HA2 0.164 nan 3.960 nan 0.000 0.281 41 G HA3 0.164 nan 3.960 nan 0.000 0.281 41 G C -1.270 173.636 174.900 0.010 0.000 1.236 41 G CA -1.798 43.289 45.100 -0.021 0.000 0.969 41 G HN 0.092 8.927 8.290 0.352 -0.334 0.504 42 S N -0.508 115.175 115.700 -0.029 0.000 2.549 42 S HA -0.189 nan 4.470 nan 0.000 0.286 42 S C 0.797 175.393 174.600 -0.007 0.000 1.314 42 S CA 2.614 60.804 58.200 -0.016 0.000 1.062 42 S CB 0.036 63.236 63.200 0.001 0.000 0.865 42 S HN 0.007 8.266 8.310 -0.084 0.000 0.498 43 T N 2.228 116.759 114.554 -0.038 0.000 6.885 43 T HA -0.498 nan 4.350 nan 0.000 0.286 43 T C -0.291 174.405 174.700 -0.007 0.000 2.119 43 T CA 1.599 63.684 62.100 -0.025 0.000 3.358 43 T CB -1.298 67.571 68.868 0.001 0.000 1.764 43 T HN 0.641 8.835 8.240 -0.075 0.000 1.202 44 E N 0.633 120.835 120.200 0.004 0.000 2.374 44 E HA 0.094 nan 4.350 nan 0.000 0.260 44 E C 0.244 176.848 176.600 0.007 0.000 1.101 44 E CA -0.357 56.065 56.400 0.036 0.000 0.907 44 E CB 1.403 31.163 29.700 0.101 0.000 1.014 44 E HN -0.562 7.729 8.360 -0.009 0.063 0.427 45 T N -2.160 112.407 114.554 0.021 0.000 2.847 45 T HA 0.138 nan 4.350 nan 0.000 0.279 45 T C 0.630 175.341 174.700 0.017 0.000 0.984 45 T CA -1.272 60.833 62.100 0.008 0.000 0.988 45 T CB 0.990 69.863 68.868 0.008 0.000 1.040 45 T HN 0.151 8.412 8.240 0.036 0.000 0.528 46 G N 2.864 111.667 108.800 0.006 0.000 2.581 46 G HA2 -0.354 nan 3.960 nan 0.000 0.291 46 G HA3 -0.354 nan 3.960 nan 0.000 0.291 46 G C -0.481 174.434 174.900 0.024 0.000 1.277 46 G CA 1.272 46.381 45.100 0.014 0.000 0.959 46 G HN 0.096 8.384 8.290 -0.004 0.000 0.554 47 N N -0.002 118.728 118.700 0.050 0.000 2.170 47 N HA 0.172 nan 4.740 nan 0.000 0.222 47 N C 0.368 175.972 175.510 0.157 0.000 1.218 47 N CA -0.081 53.018 53.050 0.082 0.000 0.889 47 N CB 1.624 40.147 38.487 0.060 0.000 1.083 47 N HN 0.046 8.454 8.380 0.047 0.000 0.520 48 L N -2.380 118.938 121.223 0.159 0.000 2.717 48 L HA 0.230 nan 4.340 nan 0.000 0.239 48 L C 0.063 177.085 176.870 0.253 0.000 1.086 48 L CA 0.172 55.154 54.840 0.237 0.000 0.897 48 L CB 1.319 43.439 42.059 0.103 0.000 1.214 48 L HN -0.112 8.182 8.230 0.106 0.000 0.508 49 G N -0.385 108.511 108.800 0.160 0.000 2.569 49 G HA2 -0.410 nan 3.960 nan 0.000 0.259 49 G HA3 -0.410 nan 3.960 nan 0.000 0.259 49 G C -0.647 174.299 174.900 0.077 0.000 1.263 49 G CA 0.659 45.846 45.100 0.144 0.000 0.928 49 G HN -0.534 7.825 8.290 0.116 0.000 0.572 50 T N -4.048 110.544 114.554 0.064 0.000 2.942 50 T HA -0.079 nan 4.350 nan 0.000 0.265 50 T C 1.046 175.671 174.700 -0.126 0.000 1.062 50 T CA 2.068 64.149 62.100 -0.031 0.000 1.139 50 T CB -0.047 68.794 68.868 -0.043 0.000 0.883 50 T HN -0.009 8.697 8.240 0.125 -0.392 0.468 51 L N -0.628 120.490 121.223 -0.175 0.000 2.357 51 L HA 0.300 nan 4.340 nan 0.000 0.211 51 L C 1.747 178.382 176.870 -0.391 0.000 1.075 51 L CA 0.899 55.534 54.840 -0.342 0.000 0.830 51 L CB -0.009 41.703 42.059 -0.580 0.000 0.996 51 L HN -0.388 7.807 8.230 -0.059 0.000 0.467 52 G N -0.187 108.341 108.800 -0.453 0.000 2.476 52 G HA2 -0.220 nan 3.960 nan 0.000 0.218 52 G HA3 -0.220 nan 3.960 nan 0.000 0.218 52 G C -1.835 172.907 174.900 -0.262 0.000 1.164 52 G CA 3.292 48.000 45.100 -0.653 0.000 0.768 52 G HN -0.312 7.858 8.290 -0.200 0.000 0.560 53 P HA -0.180 nan 4.420 nan 0.000 0.216 53 P C 1.963 179.209 177.300 -0.090 0.000 1.150 53 P CA 3.243 66.296 63.100 -0.079 0.000 0.837 53 P CB -0.276 31.390 31.700 -0.056 0.000 0.786 54 S N -1.245 114.379 115.700 -0.125 0.000 2.368 54 S HA -0.287 nan 4.470 nan 0.000 0.225 54 S C 2.262 176.794 174.600 -0.114 0.000 1.030 54 S CA 3.610 61.740 58.200 -0.115 0.000 0.999 54 S CB -0.397 62.720 63.200 -0.139 0.000 0.844 54 S HN -0.621 7.599 8.310 -0.151 0.000 0.459 55 I N 1.148 121.631 120.570 -0.146 0.000 2.202 55 I HA -0.469 nan 4.170 nan 0.000 0.242 55 I C 1.353 177.384 176.117 -0.144 0.000 1.091 55 I CA 3.589 64.803 61.300 -0.144 0.000 1.368 55 I CB -0.228 37.675 38.000 -0.161 0.000 1.058 55 I HN -0.775 7.319 8.210 -0.193 0.000 0.410 56 A N -0.250 122.521 122.820 -0.083 0.000 1.883 56 A HA -0.415 nan 4.320 nan 0.000 0.217 56 A C 2.194 179.768 177.584 -0.017 0.000 1.186 56 A CA 3.548 55.578 52.037 -0.012 0.000 0.624 56 A CB -0.953 18.081 19.000 0.056 0.000 0.822 56 A HN 0.259 8.361 8.150 -0.080 0.000 0.444 57 S N -1.662 114.019 115.700 -0.031 0.000 2.374 57 S HA -0.396 nan 4.470 nan 0.000 0.227 57 S C 2.278 176.852 174.600 -0.043 0.000 1.037 57 S CA 4.174 62.357 58.200 -0.028 0.000 1.024 57 S CB -0.668 62.510 63.200 -0.036 0.000 0.861 57 S HN 0.108 8.393 8.310 -0.042 0.000 0.456 58 N N 1.626 120.287 118.700 -0.066 0.000 2.270 58 N HA -0.170 nan 4.740 nan 0.000 0.181 58 N C 2.304 177.744 175.510 -0.115 0.000 1.016 58 N CA 2.735 55.733 53.050 -0.087 0.000 0.870 58 N CB -0.211 38.224 38.487 -0.086 0.000 0.979 58 N HN -0.763 7.567 8.380 -0.072 0.007 0.431 59 L N 0.166 121.336 121.223 -0.088 0.000 2.072 59 L HA -0.357 nan 4.340 nan 0.000 0.205 59 L C 1.682 178.565 176.870 0.022 0.000 1.079 59 L CA 3.630 58.447 54.840 -0.038 0.000 0.752 59 L CB -0.344 41.734 42.059 0.033 0.000 0.906 59 L HN -0.140 7.948 8.230 -0.084 0.091 0.436 60 E N -0.563 119.659 120.200 0.037 0.000 2.110 60 E HA -0.383 nan 4.350 nan 0.000 0.193 60 E C 3.119 179.719 176.600 0.000 0.000 0.988 60 E CA 3.204 59.641 56.400 0.061 0.000 0.804 60 E CB -0.335 29.398 29.700 0.056 0.000 0.745 60 E HN 0.155 8.526 8.360 0.019 0.000 0.458 61 S N -0.278 115.390 115.700 -0.054 0.000 2.368 61 S HA -0.263 nan 4.470 nan 0.000 0.225 61 S C 1.457 175.972 174.600 -0.141 0.000 1.030 61 S CA 3.183 61.336 58.200 -0.079 0.000 0.999 61 S CB -0.158 62.992 63.200 -0.084 0.000 0.844 61 S HN -0.354 7.846 8.310 -0.055 0.077 0.459 62 A N 0.014 122.668 122.820 -0.276 0.000 1.898 62 A HA -0.095 nan 4.320 nan 0.000 0.214 62 A C 1.513 178.804 177.584 -0.488 0.000 1.183 62 A CA 2.680 54.425 52.037 -0.486 0.000 0.622 62 A CB 0.296 18.799 19.000 -0.829 0.000 0.824 62 A HN -0.495 7.407 8.150 -0.274 0.083 0.444 63 F N -5.340 114.597 119.950 -0.022 0.000 2.721 63 F HA 0.043 nan 4.527 nan 0.000 0.301 63 F C -0.299 175.494 175.800 -0.012 0.000 1.096 63 F CA -0.904 57.084 58.000 -0.021 0.000 1.308 63 F CB 1.304 40.289 39.000 -0.025 0.000 1.086 63 F HN -0.189 7.958 8.300 -0.256 0.000 0.587 64 G N -0.779 108.095 108.800 0.123 0.000 2.705 64 G HA2 -0.272 nan 3.960 nan 0.000 0.686 64 G HA3 -0.272 nan 3.960 nan 0.000 0.686 64 G C 0.795 175.762 174.900 0.112 0.000 1.285 64 G CA -0.621 44.532 45.100 0.088 0.000 0.800 64 G HN -0.392 7.844 8.290 0.060 0.090 0.611 65 K N 2.419 122.873 120.400 0.089 0.000 2.113 65 K HA -0.313 nan 4.320 nan 0.000 0.208 65 K C 0.868 177.552 176.600 0.140 0.000 1.047 65 K CA 2.587 58.939 56.287 0.108 0.000 0.928 65 K CB -0.431 32.119 32.500 0.083 0.000 0.716 65 K HN 0.514 8.804 8.250 0.068 0.000 0.446 66 D N -4.811 115.657 120.400 0.113 0.000 2.349 66 D HA 0.072 nan 4.640 nan 0.000 0.215 66 D C 0.879 177.207 176.300 0.047 0.000 1.016 66 D CA 0.893 54.962 54.000 0.115 0.000 0.870 66 D CB -0.374 40.478 40.800 0.087 0.000 0.917 66 D HN 0.013 8.424 8.370 0.090 0.013 0.524 67 G N -1.796 107.036 108.800 0.055 0.000 2.683 67 G HA2 -0.022 nan 3.960 nan 0.000 0.213 67 G HA3 -0.022 nan 3.960 nan 0.000 0.213 67 G C -1.977 172.881 174.900 -0.070 0.000 1.142 67 G CA 0.471 45.571 45.100 -0.000 0.000 0.793 67 G HN -0.349 7.809 8.290 0.097 0.191 0.534 68 V N -1.840 118.095 119.914 0.035 0.000 2.760 68 V HA 0.625 nan 4.120 nan 0.000 0.309 68 V C -1.986 174.258 176.094 0.249 0.000 1.077 68 V CA -1.937 60.392 62.300 0.047 0.000 0.910 68 V CB 2.448 34.362 31.823 0.152 0.000 1.008 68 V HN -0.835 7.425 8.190 0.116 0.000 0.424 69 W N 7.309 128.646 121.300 0.062 0.000 2.429 69 W HA 0.401 nan 4.660 nan 0.000 0.314 69 W C -1.137 175.455 176.519 0.123 0.000 1.062 69 W CA -3.944 53.444 57.345 0.072 0.000 1.211 69 W CB 1.789 31.277 29.460 0.046 0.000 1.305 69 W HN 0.702 8.986 8.180 0.174 0.000 0.476 70 I N 4.134 124.900 120.570 0.327 0.000 2.321 70 I HA 0.475 nan 4.170 nan 0.000 0.291 70 I C -1.757 174.451 176.117 0.152 0.000 0.998 70 I CA -2.219 59.250 61.300 0.282 0.000 1.227 70 I CB -0.147 37.997 38.000 0.241 0.000 1.368 70 I HN 0.415 9.148 8.210 0.277 -0.356 0.466 71 Q N 8.087 127.945 119.800 0.097 0.000 2.290 71 Q HA 0.514 nan 4.340 nan 0.000 0.269 71 Q C -1.508 174.472 176.000 -0.033 0.000 1.016 71 Q CA -1.950 53.857 55.803 0.008 0.000 0.754 71 Q CB 3.391 32.120 28.738 -0.015 0.000 1.247 71 Q HN 0.808 9.137 8.270 0.098 0.000 0.451 72 G N 3.592 112.397 108.800 0.008 0.000 2.476 72 G HA2 0.492 nan 3.960 nan 0.000 0.286 72 G HA3 0.492 nan 3.960 nan 0.000 0.286 72 G C -1.699 173.201 174.900 0.001 0.000 1.177 72 G CA -1.362 43.764 45.100 0.043 0.000 0.870 72 G HN 0.110 8.408 8.290 0.014 0.000 0.528 73 V N 2.074 121.998 119.914 0.017 0.000 2.339 73 V HA 0.119 nan 4.120 nan 0.000 0.261 73 V C -0.561 175.609 176.094 0.127 0.000 1.058 73 V CA 0.281 62.591 62.300 0.017 0.000 0.897 73 V CB -1.572 30.217 31.823 -0.056 0.000 1.052 73 V HN -0.141 8.077 8.190 0.047 0.000 0.480 74 G N 4.275 113.114 108.800 0.066 0.000 3.410 74 G HA2 0.281 nan 3.960 nan 0.000 0.189 74 G HA3 0.281 nan 3.960 nan 0.000 0.189 74 G C -0.534 174.399 174.900 0.056 0.000 1.404 74 G CA -0.479 44.655 45.100 0.057 0.000 0.898 74 G HN -0.435 7.869 8.290 0.023 0.000 0.650 75 G N 1.309 110.121 108.800 0.021 0.000 2.660 75 G HA2 -0.442 nan 3.960 nan 0.000 0.321 75 G HA3 -0.442 nan 3.960 nan 0.000 0.321 75 G C 0.616 175.533 174.900 0.029 0.000 1.246 75 G CA 1.016 46.127 45.100 0.018 0.000 1.000 75 G HN -0.188 8.107 8.290 0.008 0.000 0.550 76 A N 3.190 126.037 122.820 0.045 0.000 2.119 76 A HA -0.101 nan 4.320 nan 0.000 0.217 76 A C 0.137 177.784 177.584 0.104 0.000 1.153 76 A CA 0.991 53.060 52.037 0.054 0.000 0.692 76 A CB 0.276 19.303 19.000 0.046 0.000 0.799 76 A HN -0.324 8.178 8.150 0.040 -0.328 0.458 77 Y N 0.414 120.699 120.300 -0.025 0.000 2.624 77 Y HA -0.097 nan 4.550 nan 0.000 0.354 77 Y C -0.494 175.394 175.900 -0.020 0.000 1.051 77 Y CA -1.944 56.140 58.100 -0.027 0.000 1.377 77 Y CB -0.287 38.150 38.460 -0.040 0.000 1.168 77 Y HN -0.332 8.010 8.280 0.182 0.046 0.525 78 R N 8.042 128.406 120.500 -0.227 0.000 2.276 78 R HA -0.081 nan 4.340 nan 0.000 0.196 78 R C -0.789 175.251 176.300 -0.434 0.000 0.961 78 R CA -0.734 55.205 56.100 -0.268 0.000 1.024 78 R CB -0.357 29.875 30.300 -0.114 0.000 0.940 78 R HN -0.316 7.933 8.270 -0.034 0.000 0.480 79 A N -1.540 120.808 122.820 -0.786 0.000 2.687 79 A HA -0.180 nan 4.320 nan 0.000 0.299 79 A C -0.588 176.879 177.584 -0.196 0.000 1.497 79 A CA 0.431 52.110 52.037 -0.596 0.000 0.751 79 A CB -1.227 17.407 19.000 -0.610 0.000 1.048 79 A HN 0.042 7.554 8.150 -0.980 0.050 0.464 80 T N 1.141 115.633 114.554 -0.103 0.000 2.779 80 T HA 0.072 nan 4.350 nan 0.000 0.296 80 T C 1.080 175.773 174.700 -0.011 0.000 0.938 80 T CA 0.222 62.295 62.100 -0.045 0.000 1.119 80 T CB 0.477 69.330 68.868 -0.024 0.000 0.891 80 T HN -0.023 8.167 8.240 -0.082 0.000 0.526 81 L N 8.073 129.289 121.223 -0.012 0.000 2.021 81 L HA -0.287 nan 4.340 nan 0.000 0.215 81 L C 1.647 178.519 176.870 0.003 0.000 1.074 81 L CA 3.348 58.188 54.840 -0.000 0.000 0.760 81 L CB -0.422 41.637 42.059 -0.000 0.000 0.889 81 L HN 0.635 8.853 8.230 -0.020 0.000 0.433 82 G N -4.804 103.997 108.800 0.001 0.000 2.448 82 G HA2 -0.324 nan 3.960 nan 0.000 0.219 82 G HA3 -0.324 nan 3.960 nan 0.000 0.219 82 G C 1.296 176.200 174.900 0.007 0.000 1.127 82 G CA 1.911 47.012 45.100 0.002 0.000 0.766 82 G HN 0.304 8.579 8.290 -0.002 0.015 0.552 83 D N 1.549 121.958 120.400 0.016 0.000 2.350 83 D HA -0.120 nan 4.640 nan 0.000 0.216 83 D C 2.258 178.572 176.300 0.023 0.000 0.968 83 D CA 2.238 56.254 54.000 0.026 0.000 0.894 83 D CB -0.623 40.207 40.800 0.050 0.000 0.909 83 D HN -0.317 7.930 8.370 0.017 0.133 0.520 84 N N -0.023 118.686 118.700 0.016 0.000 2.289 84 N HA -0.272 nan 4.740 nan 0.000 0.184 84 N C 0.320 175.826 175.510 -0.006 0.000 1.016 84 N CA 2.714 55.767 53.050 0.005 0.000 0.872 84 N CB -0.071 38.412 38.487 -0.007 0.000 0.973 84 N HN -0.329 8.004 8.380 0.014 0.055 0.433 85 A N -2.970 119.847 122.820 -0.005 0.000 2.208 85 A HA 0.023 nan 4.320 nan 0.000 0.209 85 A C 0.262 177.842 177.584 -0.007 0.000 1.161 85 A CA -0.064 51.968 52.037 -0.009 0.000 0.782 85 A CB 0.442 19.437 19.000 -0.008 0.000 0.816 85 A HN -0.657 7.456 8.150 -0.001 0.036 0.477 86 L N -0.938 120.284 121.223 -0.001 0.000 2.473 86 L HA 0.087 nan 4.340 nan 0.000 0.268 86 L C -0.525 176.342 176.870 -0.005 0.000 1.215 86 L CA -1.741 53.098 54.840 -0.000 0.000 0.823 86 L CB -0.913 41.149 42.059 0.006 0.000 1.099 86 L HN -0.610 7.447 8.230 0.003 0.174 0.483 87 P HA -0.298 nan 4.420 nan 0.000 0.219 87 P C 0.580 177.874 177.300 -0.010 0.000 1.161 87 P CA 2.830 65.925 63.100 -0.008 0.000 0.909 87 P CB -0.004 31.692 31.700 -0.005 0.000 0.793 88 R N -6.305 114.192 120.500 -0.006 0.000 2.334 88 R HA 0.052 nan 4.340 nan 0.000 0.220 88 R C 0.412 176.710 176.300 -0.004 0.000 0.917 88 R CA -0.444 55.653 56.100 -0.005 0.000 1.073 88 R CB -0.262 30.035 30.300 -0.004 0.000 1.056 88 R HN 0.094 8.362 8.270 -0.003 0.000 0.506 89 G N -2.116 106.680 108.800 -0.006 0.000 2.159 89 G HA2 -0.270 nan 3.960 nan 0.000 0.256 89 G HA3 -0.270 nan 3.960 nan 0.000 0.256 89 G C -2.081 172.825 174.900 0.010 0.000 0.977 89 G CA 0.243 45.342 45.100 -0.003 0.000 0.652 89 G HN 0.088 8.182 8.290 -0.007 0.192 0.531 90 T N -3.255 111.306 114.554 0.010 0.000 2.677 90 T HA 0.172 nan 4.350 nan 0.000 0.305 90 T C -2.005 172.709 174.700 0.023 0.000 1.569 90 T CA -1.083 61.033 62.100 0.026 0.000 0.984 90 T CB 2.002 70.865 68.868 -0.008 0.000 1.629 90 T HN -0.901 7.289 8.240 0.005 0.053 0.494 91 S N 0.316 116.042 115.700 0.043 0.000 2.632 91 S HA 0.319 nan 4.470 nan 0.000 0.271 91 S C 1.562 176.173 174.600 0.018 0.000 1.260 91 S CA -0.552 57.668 58.200 0.034 0.000 1.010 91 S CB 1.699 64.930 63.200 0.052 0.000 0.965 91 S HN 0.429 8.784 8.310 0.075 0.000 0.534 92 S N 3.457 119.165 115.700 0.014 0.000 2.382 92 S HA -0.272 nan 4.470 nan 0.000 0.228 92 S C 1.567 176.174 174.600 0.011 0.000 1.027 92 S CA 4.023 62.227 58.200 0.008 0.000 0.991 92 S CB -0.199 63.006 63.200 0.008 0.000 0.823 92 S HN 0.561 8.880 8.310 0.015 0.000 0.469 93 A N 0.888 123.721 122.820 0.021 0.000 1.933 93 A HA -0.154 nan 4.320 nan 0.000 0.218 93 A C 1.698 179.301 177.584 0.032 0.000 1.175 93 A CA 2.702 54.755 52.037 0.026 0.000 0.628 93 A CB -1.073 17.947 19.000 0.033 0.000 0.814 93 A HN 0.127 8.283 8.150 0.024 0.009 0.444 94 A N -1.344 121.503 122.820 0.045 0.000 1.898 94 A HA -0.277 nan 4.320 nan 0.000 0.216 94 A C 1.978 179.524 177.584 -0.064 0.000 1.181 94 A CA 2.825 54.878 52.037 0.026 0.000 0.620 94 A CB -0.709 18.323 19.000 0.052 0.000 0.819 94 A HN -0.535 7.564 8.150 0.053 0.083 0.442 95 I N -1.323 119.217 120.570 -0.051 0.000 2.226 95 I HA -0.600 nan 4.170 nan 0.000 0.245 95 I C 1.667 177.774 176.117 -0.018 0.000 1.100 95 I CA 4.058 65.330 61.300 -0.046 0.000 1.374 95 I CB -0.314 37.670 38.000 -0.026 0.000 1.057 95 I HN -0.507 7.686 8.210 -0.029 0.000 0.413 96 R N -0.525 119.972 120.500 -0.005 0.000 2.105 96 R HA -0.455 nan 4.340 nan 0.000 0.239 96 R C 1.921 178.222 176.300 0.002 0.000 1.135 96 R CA 4.015 60.119 56.100 0.005 0.000 0.967 96 R CB -0.322 29.983 30.300 0.009 0.000 0.861 96 R HN -0.107 8.160 8.270 -0.004 0.000 0.442 97 E N -0.372 119.824 120.200 -0.006 0.000 2.051 97 E HA -0.293 nan 4.350 nan 0.000 0.192 97 E C 2.270 178.841 176.600 -0.047 0.000 0.991 97 E CA 2.727 59.119 56.400 -0.014 0.000 0.799 97 E CB -0.476 29.229 29.700 0.008 0.000 0.748 97 E HN -0.442 7.821 8.360 -0.004 0.094 0.449 98 M N 0.074 119.629 119.600 -0.074 0.000 2.200 98 M HA -0.302 nan 4.480 nan 0.000 0.265 98 M C 2.022 178.306 176.300 -0.027 0.000 1.066 98 M CA 3.771 58.995 55.300 -0.127 0.000 1.127 98 M CB 0.052 32.564 32.600 -0.147 0.000 1.379 98 M HN -0.484 7.762 8.290 -0.074 0.000 0.420 99 L N -1.983 119.284 121.223 0.074 0.000 2.042 99 L HA -0.424 nan 4.340 nan 0.000 0.210 99 L C 2.068 179.007 176.870 0.114 0.000 1.076 99 L CA 2.972 57.908 54.840 0.160 0.000 0.749 99 L CB -0.447 41.663 42.059 0.085 0.000 0.893 99 L HN 0.330 8.581 8.230 0.035 0.000 0.432 100 G N -2.025 106.799 108.800 0.041 0.000 2.432 100 G HA2 -0.335 nan 3.960 nan 0.000 0.219 100 G HA3 -0.335 nan 3.960 nan 0.000 0.219 100 G C 1.117 176.021 174.900 0.006 0.000 1.135 100 G CA 2.044 47.159 45.100 0.025 0.000 0.767 100 G HN -0.073 8.231 8.290 0.024 0.000 0.550 101 L N 1.255 122.442 121.223 -0.059 0.000 2.072 101 L HA -0.321 nan 4.340 nan 0.000 0.205 101 L C 2.012 178.822 176.870 -0.101 0.000 1.079 101 L CA 2.650 57.415 54.840 -0.125 0.000 0.752 101 L CB -0.171 41.740 42.059 -0.246 0.000 0.906 101 L HN -0.619 7.439 8.230 -0.078 0.125 0.436 102 F N -1.041 118.906 119.950 -0.005 0.000 2.171 102 F HA -0.465 nan 4.527 nan 0.000 0.300 102 F C 2.411 178.219 175.800 0.013 0.000 1.090 102 F CA 4.242 62.243 58.000 0.002 0.000 1.293 102 F CB -0.810 38.181 39.000 -0.014 0.000 1.013 102 F HN -0.266 7.971 8.300 -0.105 0.000 0.486 103 Q N -1.508 118.404 119.800 0.188 0.000 2.079 103 Q HA -0.401 nan 4.340 nan 0.000 0.200 103 Q C 2.583 178.635 176.000 0.086 0.000 0.974 103 Q CA 3.525 59.396 55.803 0.114 0.000 0.840 103 Q CB -0.314 28.473 28.738 0.081 0.000 0.898 103 Q HN 0.140 8.446 8.270 0.183 0.074 0.430 104 Q N -0.326 119.514 119.800 0.067 0.000 2.124 104 Q HA -0.352 nan 4.340 nan 0.000 0.202 104 Q C 2.368 178.420 176.000 0.087 0.000 0.977 104 Q CA 3.010 58.848 55.803 0.058 0.000 0.850 104 Q CB -0.156 28.602 28.738 0.032 0.000 0.901 104 Q HN 0.096 8.220 8.270 0.056 0.179 0.429 105 A N -0.657 122.225 122.820 0.102 0.000 1.902 105 A HA -0.334 nan 4.320 nan 0.000 0.217 105 A C 2.010 179.662 177.584 0.114 0.000 1.181 105 A CA 3.108 55.225 52.037 0.133 0.000 0.623 105 A CB -0.815 18.272 19.000 0.145 0.000 0.818 105 A HN 0.172 8.376 8.150 0.091 0.000 0.443 106 N N -3.369 115.396 118.700 0.108 0.000 2.166 106 N HA -0.257 nan 4.740 nan 0.000 0.186 106 N C 1.968 177.515 175.510 0.062 0.000 1.019 106 N CA 2.838 55.936 53.050 0.080 0.000 0.856 106 N CB 0.247 38.782 38.487 0.079 0.000 0.993 106 N HN -0.218 8.239 8.380 0.127 0.000 0.426 107 T N 0.966 115.559 114.554 0.065 0.000 2.809 107 T HA -0.116 nan 4.350 nan 0.000 0.260 107 T C 1.113 175.849 174.700 0.060 0.000 1.039 107 T CA 2.753 64.885 62.100 0.054 0.000 1.141 107 T CB 0.049 68.947 68.868 0.049 0.000 0.869 107 T HN -0.362 7.922 8.240 0.073 0.000 0.437 108 K N 0.764 121.214 120.400 0.083 0.000 2.097 108 K HA -0.105 nan 4.320 nan 0.000 0.205 108 K C -0.371 176.288 176.600 0.098 0.000 1.050 108 K CA 2.754 59.106 56.287 0.108 0.000 0.938 108 K CB 1.359 33.955 32.500 0.161 0.000 0.718 108 K HN -0.077 8.226 8.250 0.089 0.000 0.442 109 c N -0.689 117.958 118.600 0.077 0.000 3.328 109 c HA 0.550 nan 4.570 nan 0.000 0.230 109 c C -1.472 172.621 174.090 0.004 0.000 1.232 109 c CA -2.582 53.756 56.329 0.015 0.000 1.431 109 c CB -1.750 40.733 42.510 -0.045 0.000 1.818 109 c HN -0.037 8.246 8.230 0.089 0.000 0.484 110 P HA -0.166 nan 4.420 nan 0.000 0.221 110 P C -0.136 177.158 177.300 -0.010 0.000 1.145 110 P CA 2.179 65.283 63.100 0.007 0.000 0.795 110 P CB -0.109 31.597 31.700 0.009 0.000 0.775 111 D N -2.309 118.073 120.400 -0.030 0.000 2.349 111 D HA 0.043 nan 4.640 nan 0.000 0.214 111 D C -0.943 175.319 176.300 -0.064 0.000 1.063 111 D CA -0.308 53.666 54.000 -0.042 0.000 0.847 111 D CB -0.595 40.177 40.800 -0.047 0.000 0.933 111 D HN 0.245 8.555 8.370 -0.035 0.039 0.513 112 A N -0.028 122.748 122.820 -0.073 0.000 2.371 112 A HA 0.269 nan 4.320 nan 0.000 0.257 112 A C -0.057 177.490 177.584 -0.061 0.000 1.089 112 A CA -0.012 51.964 52.037 -0.102 0.000 0.794 112 A CB 0.594 19.517 19.000 -0.130 0.000 1.029 112 A HN -0.594 7.470 8.150 -0.057 0.052 0.488 113 T N 4.027 118.530 114.554 -0.085 0.000 2.856 113 T HA 0.288 nan 4.350 nan 0.000 0.292 113 T C -0.781 173.913 174.700 -0.009 0.000 0.980 113 T CA 0.723 62.792 62.100 -0.050 0.000 1.091 113 T CB 0.485 69.300 68.868 -0.088 0.000 0.936 113 T HN 0.355 8.516 8.240 -0.132 0.000 0.503 114 L N 4.838 126.096 121.223 0.059 0.000 2.344 114 L HA 1.037 nan 4.340 nan 0.000 0.272 114 L C -1.328 175.651 176.870 0.182 0.000 1.035 114 L CA -1.119 53.806 54.840 0.141 0.000 0.807 114 L CB 1.643 43.827 42.059 0.207 0.000 1.237 114 L HN 0.202 8.466 8.230 0.056 0.000 0.442 115 I N -5.977 114.761 120.570 0.279 0.000 2.894 115 I HA 0.944 nan 4.170 nan 0.000 0.302 115 I C -2.296 174.117 176.117 0.493 0.000 1.188 115 I CA -1.710 59.810 61.300 0.367 0.000 1.014 115 I CB 3.771 41.978 38.000 0.344 0.000 1.242 115 I HN 0.526 8.918 8.210 0.304 0.000 0.430 116 A N 0.538 123.638 122.820 0.466 0.000 2.569 116 A HA 0.989 nan 4.320 nan 0.000 0.290 116 A C -2.155 175.672 177.584 0.404 0.000 1.136 116 A CA -1.586 50.646 52.037 0.326 0.000 0.710 116 A CB 3.620 22.791 19.000 0.286 0.000 1.303 116 A HN 0.437 8.846 8.150 0.431 0.000 0.413 117 G N -3.771 105.167 108.800 0.230 0.000 2.523 117 G HA2 0.607 nan 3.960 nan 0.000 0.291 117 G HA3 0.607 nan 3.960 nan 0.000 0.291 117 G C -2.725 172.116 174.900 -0.099 0.000 1.450 117 G CA 0.405 45.696 45.100 0.318 0.000 0.790 117 G HN -0.227 8.072 8.290 0.014 0.000 0.496 118 G N -3.007 105.738 108.800 -0.090 0.000 2.632 118 G HA2 0.635 nan 3.960 nan 0.000 0.292 118 G HA3 0.635 nan 3.960 nan 0.000 0.292 118 G C -3.611 171.348 174.900 0.099 0.000 1.465 118 G CA 0.296 45.149 45.100 -0.411 0.000 0.824 118 G HN -0.090 8.314 8.290 0.190 0.000 0.509 119 Y N 2.209 122.456 120.300 -0.088 0.000 2.391 119 Y HA 0.727 nan 4.550 nan 0.000 0.341 119 Y C -1.215 174.737 175.900 0.086 0.000 0.965 119 Y CA -3.246 54.919 58.100 0.108 0.000 1.067 119 Y CB 2.818 41.348 38.460 0.117 0.000 1.199 119 Y HN -0.070 8.132 8.280 -0.131 0.000 0.450 120 S N 6.853 122.429 115.700 -0.207 0.000 4.114 120 S HA -0.589 nan 4.470 nan 0.000 0.618 120 S C 0.895 175.474 174.600 -0.035 0.000 1.937 120 S CA 2.701 60.787 58.200 -0.191 0.000 4.228 120 S CB -0.633 62.197 63.200 -0.616 0.000 0.216 120 S HN 0.776 9.155 8.310 0.116 0.000 0.528 121 Q N 3.534 123.312 119.800 -0.037 0.000 2.135 121 Q HA -0.271 nan 4.340 nan 0.000 0.204 121 Q C 1.991 177.998 176.000 0.011 0.000 0.981 121 Q CA 2.883 58.707 55.803 0.035 0.000 0.856 121 Q CB -0.182 28.618 28.738 0.103 0.000 0.902 121 Q HN 0.638 8.862 8.270 -0.076 0.000 0.425 122 G N -2.905 105.892 108.800 -0.006 0.000 2.448 122 G HA2 -0.256 nan 3.960 nan 0.000 0.219 122 G HA3 -0.256 nan 3.960 nan 0.000 0.219 122 G C 0.342 175.152 174.900 -0.150 0.000 1.127 122 G CA 1.373 46.392 45.100 -0.135 0.000 0.766 122 G HN 0.102 8.388 8.290 0.004 0.006 0.552 123 A N 1.874 124.673 122.820 -0.036 0.000 1.929 123 A HA -0.108 nan 4.320 nan 0.000 0.216 123 A C 1.667 179.285 177.584 0.057 0.000 1.176 123 A CA 2.690 54.726 52.037 -0.003 0.000 0.628 123 A CB -0.717 18.357 19.000 0.123 0.000 0.816 123 A HN -0.276 7.639 8.150 0.001 0.236 0.444 124 A N -0.690 122.203 122.820 0.123 0.000 1.898 124 A HA -0.226 nan 4.320 nan 0.000 0.216 124 A C 1.673 179.264 177.584 0.013 0.000 1.181 124 A CA 2.878 54.993 52.037 0.132 0.000 0.620 124 A CB -0.686 18.355 19.000 0.067 0.000 0.819 124 A HN -0.504 7.706 8.150 0.099 0.000 0.442 125 L N -0.984 120.188 121.223 -0.085 0.000 2.017 125 L HA -0.355 nan 4.340 nan 0.000 0.208 125 L C 1.627 178.416 176.870 -0.135 0.000 1.073 125 L CA 2.718 57.454 54.840 -0.174 0.000 0.745 125 L CB -0.790 41.028 42.059 -0.402 0.000 0.894 125 L HN 0.144 8.320 8.230 -0.089 0.000 0.432 126 A N -1.723 121.013 122.820 -0.139 0.000 1.902 126 A HA -0.400 nan 4.320 nan 0.000 0.217 126 A C 1.829 179.356 177.584 -0.095 0.000 1.181 126 A CA 3.214 55.190 52.037 -0.103 0.000 0.623 126 A CB -1.092 17.829 19.000 -0.133 0.000 0.818 126 A HN 0.141 8.086 8.150 -0.160 0.109 0.443 127 A N -2.128 120.640 122.820 -0.086 0.000 1.902 127 A HA -0.294 nan 4.320 nan 0.000 0.217 127 A C 1.961 179.528 177.584 -0.030 0.000 1.181 127 A CA 2.843 54.846 52.037 -0.057 0.000 0.623 127 A CB -0.652 18.400 19.000 0.086 0.000 0.818 127 A HN -0.053 8.056 8.150 -0.068 0.000 0.443 128 A N -1.979 120.834 122.820 -0.012 0.000 1.902 128 A HA -0.313 nan 4.320 nan 0.000 0.217 128 A C 2.237 179.805 177.584 -0.028 0.000 1.181 128 A CA 3.025 55.053 52.037 -0.014 0.000 0.623 128 A CB -0.686 18.304 19.000 -0.016 0.000 0.818 128 A HN 0.292 8.439 8.150 -0.006 0.000 0.443 129 S N -0.318 115.366 115.700 -0.026 0.000 2.356 129 S HA -0.346 nan 4.470 nan 0.000 0.223 129 S C 2.120 176.682 174.600 -0.064 0.000 1.032 129 S CA 4.476 62.680 58.200 0.006 0.000 1.005 129 S CB -0.129 63.137 63.200 0.109 0.000 0.867 129 S HN -0.194 8.096 8.310 -0.034 0.000 0.449 130 I N 1.239 121.725 120.570 -0.139 0.000 2.286 130 I HA -0.530 nan 4.170 nan 0.000 0.248 130 I C 1.285 177.304 176.117 -0.163 0.000 1.115 130 I CA 4.128 65.261 61.300 -0.278 0.000 1.392 130 I CB -0.204 37.548 38.000 -0.413 0.000 1.065 130 I HN -0.074 8.072 8.210 -0.106 0.000 0.418 131 E N 0.465 120.610 120.200 -0.091 0.000 2.077 131 E HA -0.382 nan 4.350 nan 0.000 0.193 131 E C 2.596 179.175 176.600 -0.036 0.000 0.989 131 E CA 3.478 59.854 56.400 -0.040 0.000 0.800 131 E CB -0.216 29.476 29.700 -0.013 0.000 0.746 131 E HN -0.277 8.031 8.360 -0.085 0.000 0.452 132 D N -1.131 119.246 120.400 -0.039 0.000 2.323 132 D HA -0.093 nan 4.640 nan 0.000 0.209 132 D C 0.687 176.967 176.300 -0.033 0.000 0.973 132 D CA 1.239 55.224 54.000 -0.026 0.000 0.874 132 D CB 0.196 40.988 40.800 -0.013 0.000 0.930 132 D HN -0.579 7.678 8.370 -0.044 0.087 0.521 133 L N 0.433 121.616 121.223 -0.067 0.000 2.506 133 L HA -0.164 nan 4.340 nan 0.000 0.281 133 L C 0.070 176.905 176.870 -0.057 0.000 1.228 133 L CA 0.241 55.031 54.840 -0.084 0.000 0.850 133 L CB 0.912 42.849 42.059 -0.204 0.000 1.110 133 L HN -0.711 7.310 8.230 -0.092 0.154 0.496 134 D N 3.497 123.874 120.400 -0.038 0.000 2.488 134 D HA -0.080 nan 4.640 nan 0.000 0.238 134 D C 0.633 176.914 176.300 -0.032 0.000 1.138 134 D CA 0.480 54.466 54.000 -0.023 0.000 0.873 134 D CB 1.072 41.867 40.800 -0.009 0.000 1.183 134 D HN 0.116 8.467 8.370 -0.031 0.000 0.458 135 S N 5.566 121.254 115.700 -0.020 0.000 2.400 135 S HA -0.347 nan 4.470 nan 0.000 0.232 135 S C 1.528 176.119 174.600 -0.015 0.000 1.025 135 S CA 2.881 61.072 58.200 -0.016 0.000 0.993 135 S CB -0.073 63.123 63.200 -0.008 0.000 0.808 135 S HN 0.377 8.679 8.310 -0.014 0.000 0.478 136 A N 1.039 123.852 122.820 -0.012 0.000 1.972 136 A HA -0.176 nan 4.320 nan 0.000 0.219 136 A C 1.056 178.635 177.584 -0.009 0.000 1.169 136 A CA 2.460 54.493 52.037 -0.007 0.000 0.635 136 A CB -0.504 18.495 19.000 -0.002 0.000 0.810 136 A HN -0.487 7.945 8.150 -0.010 -0.289 0.446 137 I N -3.246 117.312 120.570 -0.020 0.000 2.400 137 I HA -0.234 nan 4.170 nan 0.000 0.248 137 I C 2.099 178.173 176.117 -0.072 0.000 1.109 137 I CA 2.534 63.817 61.300 -0.028 0.000 1.425 137 I CB 0.237 38.223 38.000 -0.024 0.000 1.094 137 I HN -0.753 7.454 8.210 -0.024 -0.011 0.425 138 R N 1.037 121.476 120.500 -0.102 0.000 2.103 138 R HA -0.416 nan 4.340 nan 0.000 0.242 138 R C 2.279 178.590 176.300 0.018 0.000 1.142 138 R CA 3.871 59.908 56.100 -0.106 0.000 0.960 138 R CB -0.285 29.979 30.300 -0.060 0.000 0.858 138 R HN 0.056 8.273 8.270 -0.088 0.000 0.439 139 D N -1.477 118.932 120.400 0.015 0.000 2.350 139 D HA -0.102 nan 4.640 nan 0.000 0.216 139 D C 1.516 177.831 176.300 0.024 0.000 0.968 139 D CA 2.502 56.515 54.000 0.022 0.000 0.894 139 D CB -0.828 39.971 40.800 0.000 0.000 0.909 139 D HN -0.008 8.351 8.370 -0.005 0.008 0.520 140 K N -1.398 119.016 120.400 0.024 0.000 2.393 140 K HA 0.010 nan 4.320 nan 0.000 0.193 140 K C -0.300 176.338 176.600 0.062 0.000 1.026 140 K CA 0.287 56.593 56.287 0.031 0.000 1.064 140 K CB 0.775 33.293 32.500 0.029 0.000 0.833 140 K HN -0.181 7.884 8.250 0.008 0.189 0.521 141 I N 0.880 121.506 120.570 0.094 0.000 2.329 141 I HA -0.116 nan 4.170 nan 0.000 0.295 141 I C -0.030 176.210 176.117 0.205 0.000 1.109 141 I CA -0.134 61.260 61.300 0.157 0.000 1.297 141 I CB -0.911 37.159 38.000 0.116 0.000 1.433 141 I HN -0.352 7.743 8.210 0.083 0.165 0.509 142 A N 8.805 131.703 122.820 0.131 0.000 2.067 142 A HA -0.105 nan 4.320 nan 0.000 0.219 142 A C -0.671 176.968 177.584 0.092 0.000 1.158 142 A CA 1.659 53.739 52.037 0.072 0.000 0.661 142 A CB 0.309 19.318 19.000 0.015 0.000 0.801 142 A HN 0.533 8.751 8.150 0.113 0.000 0.452 143 G N -6.070 102.852 108.800 0.203 0.000 2.702 143 G HA2 0.095 nan 3.960 nan 0.000 0.296 143 G HA3 0.095 nan 3.960 nan 0.000 0.296 143 G C -2.762 172.382 174.900 0.407 0.000 1.463 143 G CA -0.093 45.177 45.100 0.283 0.000 0.890 143 G HN -0.845 7.553 8.290 0.232 0.031 0.534 144 T N 3.280 118.130 114.554 0.493 0.000 2.921 144 T HA 0.772 nan 4.350 nan 0.000 0.297 144 T C -1.552 173.292 174.700 0.240 0.000 1.013 144 T CA -0.435 61.851 62.100 0.310 0.000 0.990 144 T CB 2.845 71.756 68.868 0.072 0.000 1.023 144 T HN 0.439 9.050 8.240 0.619 0.000 0.447 145 V N 0.925 120.961 119.914 0.203 0.000 2.495 145 V HA 1.099 nan 4.120 nan 0.000 0.298 145 V C -2.080 173.949 176.094 -0.109 0.000 1.031 145 V CA -2.680 59.630 62.300 0.016 0.000 0.871 145 V CB 1.251 33.139 31.823 0.107 0.000 0.988 145 V HN 0.497 8.868 8.190 0.301 0.000 0.432 146 L N 3.479 124.541 121.223 -0.269 0.000 2.356 146 L HA 0.804 nan 4.340 nan 0.000 0.277 146 L C -1.257 175.504 176.870 -0.183 0.000 0.996 146 L CA -1.215 53.493 54.840 -0.220 0.000 0.822 146 L CB 2.612 44.421 42.059 -0.416 0.000 1.256 146 L HN 0.475 8.519 8.230 -0.310 0.000 0.413 147 F N 0.783 120.781 119.950 0.080 0.000 2.443 147 F HA 0.536 nan 4.527 nan 0.000 0.335 147 F C 0.567 176.290 175.800 -0.129 0.000 1.104 147 F CA -1.514 56.389 58.000 -0.161 0.000 1.013 147 F CB 1.385 40.200 39.000 -0.309 0.000 1.136 147 F HN 0.692 9.222 8.300 0.384 0.000 0.470 148 G N 3.324 112.050 108.800 -0.122 0.000 2.393 148 G HA2 -0.546 nan 3.960 nan 0.000 0.299 148 G HA3 -0.546 nan 3.960 nan 0.000 0.299 148 G C -1.019 174.101 174.900 0.367 0.000 0.990 148 G CA 0.703 45.991 45.100 0.314 0.000 1.118 148 G HN 0.601 8.668 8.290 -0.370 0.000 0.513 149 Y N 1.347 121.726 120.300 0.131 0.000 2.754 149 Y HA -0.168 nan 4.550 nan 0.000 0.349 149 Y C 0.357 176.295 175.900 0.063 0.000 1.179 149 Y CA -2.232 55.913 58.100 0.074 0.000 1.538 149 Y CB -0.155 38.327 38.460 0.036 0.000 1.200 149 Y HN -0.615 7.879 8.280 0.357 0.000 0.522 150 T N 4.132 118.736 114.554 0.083 0.000 2.977 150 T HA -0.211 nan 4.350 nan 0.000 0.271 150 T C 0.034 174.585 174.700 -0.248 0.000 1.105 150 T CA 1.839 63.896 62.100 -0.071 0.000 1.116 150 T CB -0.439 68.416 68.868 -0.023 0.000 0.878 150 T HN 0.062 8.431 8.240 0.215 0.000 0.509 151 K N -1.990 118.062 120.400 -0.580 0.000 2.514 151 K HA 0.240 nan 4.320 nan 0.000 0.207 151 K C -0.119 175.947 176.600 -0.890 0.000 1.035 151 K CA -1.358 54.559 56.287 -0.617 0.000 1.113 151 K CB -0.860 31.392 32.500 -0.413 0.000 0.846 151 K HN -0.361 7.385 8.250 -0.769 0.043 0.491 152 N N 1.739 119.899 118.700 -0.900 0.000 2.036 152 N HA -0.347 nan 4.740 nan 0.000 0.195 152 N C 0.934 176.323 175.510 -0.203 0.000 1.037 152 N CA 4.193 56.956 53.050 -0.478 0.000 0.855 152 N CB -0.044 38.370 38.487 -0.122 0.000 1.033 152 N HN -0.340 7.454 8.380 -0.705 0.163 0.423 153 L N -1.183 119.946 121.223 -0.156 0.000 2.044 153 L HA -0.284 nan 4.340 nan 0.000 0.205 153 L C 2.335 179.155 176.870 -0.084 0.000 1.075 153 L CA 3.310 58.100 54.840 -0.084 0.000 0.747 153 L CB -0.384 41.638 42.059 -0.061 0.000 0.903 153 L HN 0.129 8.252 8.230 -0.178 0.000 0.435 154 Q N -1.344 118.387 119.800 -0.116 0.000 2.135 154 Q HA -0.329 nan 4.340 nan 0.000 0.204 154 Q C 1.114 177.075 176.000 -0.065 0.000 0.981 154 Q CA 3.134 58.885 55.803 -0.086 0.000 0.856 154 Q CB -0.391 28.289 28.738 -0.096 0.000 0.902 154 Q HN 0.145 8.322 8.270 -0.155 0.000 0.425 155 N N -3.755 114.894 118.700 -0.086 0.000 2.270 155 N HA 0.128 nan 4.740 nan 0.000 0.198 155 N C -1.330 174.193 175.510 0.022 0.000 1.117 155 N CA -0.447 52.596 53.050 -0.012 0.000 0.845 155 N CB 0.349 38.861 38.487 0.042 0.000 0.980 155 N HN -0.101 8.168 8.380 -0.165 0.011 0.486 156 R N -3.226 117.272 120.500 -0.004 0.000 3.422 156 R HA -0.396 nan 4.340 nan 0.000 0.267 156 R C 0.346 176.675 176.300 0.048 0.000 1.074 156 R CA 0.373 56.482 56.100 0.015 0.000 0.718 156 R CB -2.952 27.357 30.300 0.015 0.000 1.157 156 R HN -0.094 7.956 8.270 -0.035 0.200 0.440 157 G N -5.253 103.598 108.800 0.085 0.000 2.153 157 G HA2 -0.427 nan 3.960 nan 0.000 0.252 157 G HA3 -0.427 nan 3.960 nan 0.000 0.252 157 G C -0.626 174.377 174.900 0.172 0.000 0.994 157 G CA 0.372 45.563 45.100 0.153 0.000 0.698 157 G HN 0.451 8.654 8.290 0.046 0.115 0.521 158 R N -1.829 118.786 120.500 0.192 0.000 2.919 158 R HA 0.516 nan 4.340 nan 0.000 0.260 158 R C -1.894 174.522 176.300 0.194 0.000 1.067 158 R CA -2.573 53.616 56.100 0.148 0.000 1.003 158 R CB 2.938 33.296 30.300 0.097 0.000 1.192 158 R HN -0.564 7.659 8.270 0.183 0.157 0.488 159 I N 1.627 122.280 120.570 0.138 0.000 2.362 159 I HA 0.345 nan 4.170 nan 0.000 0.289 159 I C -2.190 173.998 176.117 0.118 0.000 0.994 159 I CA -3.468 57.895 61.300 0.105 0.000 1.158 159 I CB 1.750 39.757 38.000 0.012 0.000 1.315 159 I HN 0.482 8.780 8.210 0.148 0.000 0.451 160 P HA -0.130 nan 4.420 nan 0.000 0.264 160 P C -1.543 175.802 177.300 0.075 0.000 1.183 160 P CA 0.968 64.109 63.100 0.068 0.000 0.763 160 P CB 0.209 31.936 31.700 0.045 0.000 0.807 161 N N -3.844 114.898 118.700 0.070 0.000 2.800 161 N HA -0.452 nan 4.740 nan 0.000 0.250 161 N C -2.019 173.570 175.510 0.132 0.000 1.078 161 N CA 1.332 54.423 53.050 0.069 0.000 0.804 161 N CB -1.363 37.151 38.487 0.045 0.000 1.135 161 N HN 0.261 8.676 8.380 0.057 0.000 0.565 162 Y N 0.171 120.459 120.300 -0.020 0.000 2.442 162 Y HA 0.313 nan 4.550 nan 0.000 0.344 162 Y C -2.568 173.326 175.900 -0.010 0.000 0.976 162 Y CA -2.754 55.332 58.100 -0.024 0.000 1.040 162 Y CB 2.929 41.368 38.460 -0.034 0.000 1.228 162 Y HN -0.683 7.662 8.280 0.179 0.043 0.451 163 P HA 0.015 nan 4.420 nan 0.000 0.268 163 P C -0.451 176.732 177.300 -0.194 0.000 1.205 163 P CA -0.063 62.877 63.100 -0.267 0.000 0.771 163 P CB 1.074 32.602 31.700 -0.288 0.000 0.858 164 A N 3.638 126.412 122.820 -0.076 0.000 1.972 164 A HA -0.234 nan 4.320 nan 0.000 0.219 164 A C 2.114 179.689 177.584 -0.015 0.000 1.169 164 A CA 2.934 54.955 52.037 -0.026 0.000 0.635 164 A CB -0.757 18.233 19.000 -0.015 0.000 0.810 164 A HN 0.455 8.566 8.150 -0.064 0.000 0.446 165 D N -4.549 115.833 120.400 -0.029 0.000 2.310 165 D HA -0.238 nan 4.640 nan 0.000 0.212 165 D C 1.283 177.640 176.300 0.094 0.000 0.965 165 D CA 2.477 56.490 54.000 0.022 0.000 0.879 165 D CB -0.848 39.947 40.800 -0.009 0.000 0.921 165 D HN 0.482 8.817 8.370 -0.058 0.000 0.510 166 R N -2.747 117.764 120.500 0.018 0.000 2.362 166 R HA 0.213 nan 4.340 nan 0.000 0.227 166 R C -0.957 175.579 176.300 0.393 0.000 0.905 166 R CA -0.422 55.748 56.100 0.117 0.000 1.067 166 R CB 0.747 30.924 30.300 -0.204 0.000 1.078 166 R HN -0.713 7.345 8.270 -0.108 0.147 0.516 167 T N 0.972 115.681 114.554 0.259 0.000 2.823 167 T HA 0.500 nan 4.350 nan 0.000 0.279 167 T C -1.598 172.968 174.700 -0.223 0.000 0.998 167 T CA -0.617 61.569 62.100 0.143 0.000 0.994 167 T CB 1.600 70.529 68.868 0.103 0.000 0.960 167 T HN -0.585 7.564 8.240 0.149 0.180 0.448 168 K N 6.131 126.230 120.400 -0.501 0.000 2.507 168 K HA 0.362 nan 4.320 nan 0.000 0.252 168 K C -2.138 174.058 176.600 -0.674 0.000 0.943 168 K CA -0.901 54.868 56.287 -0.863 0.000 0.808 168 K CB 3.215 34.752 32.500 -1.605 0.000 1.142 168 K HN 0.461 8.524 8.250 -0.311 0.000 0.426 169 V N 5.838 125.397 119.914 -0.592 0.000 2.435 169 V HA 0.636 nan 4.120 nan 0.000 0.290 169 V C -0.620 175.177 176.094 -0.494 0.000 1.030 169 V CA -0.973 61.086 62.300 -0.402 0.000 0.881 169 V CB 1.032 32.774 31.823 -0.135 0.000 0.983 169 V HN 0.149 7.994 8.190 -0.574 0.000 0.445 170 F N 6.924 126.792 119.950 -0.137 0.000 2.347 170 F HA 0.311 nan 4.527 nan 0.000 0.366 170 F C -1.594 174.316 175.800 0.183 0.000 1.107 170 F CA -1.568 56.452 58.000 0.032 0.000 1.058 170 F CB 1.527 40.557 39.000 0.049 0.000 1.236 170 F HN 0.941 9.216 8.300 -0.042 0.000 0.456 171 c N 5.703 124.536 118.600 0.387 0.000 2.356 171 c HA 0.307 nan 4.570 nan 0.000 0.324 171 c C -1.043 173.277 174.090 0.383 0.000 1.167 171 c CA -1.366 55.211 56.329 0.414 0.000 1.420 171 c CB 0.793 43.452 42.510 0.248 0.000 2.036 171 c HN 0.482 8.876 8.230 0.273 0.000 0.435 172 N N 6.772 125.740 118.700 0.446 0.000 2.508 172 N HA 0.051 nan 4.740 nan 0.000 0.264 172 N C 0.215 175.816 175.510 0.152 0.000 1.216 172 N CA 0.119 53.292 53.050 0.206 0.000 0.943 172 N CB 1.348 39.839 38.487 0.006 0.000 1.113 172 N HN 0.268 9.061 8.380 0.688 0.000 0.447 173 T N 1.209 115.822 114.554 0.098 0.000 2.853 173 T HA -0.084 nan 4.350 nan 0.000 0.298 173 T C 0.947 175.686 174.700 0.065 0.000 0.978 173 T CA 2.315 64.460 62.100 0.075 0.000 1.152 173 T CB 0.057 68.957 68.868 0.054 0.000 0.914 173 T HN 0.345 8.637 8.240 0.086 0.000 0.539 174 G N 7.317 116.156 108.800 0.066 0.000 2.175 174 G HA2 -0.336 nan 3.960 nan 0.000 0.244 174 G HA3 -0.336 nan 3.960 nan 0.000 0.244 174 G C -1.191 173.756 174.900 0.078 0.000 0.982 174 G CA -0.305 44.829 45.100 0.057 0.000 0.641 174 G HN 0.368 8.698 8.290 0.067 0.000 0.527 175 D N 1.914 122.386 120.400 0.120 0.000 2.422 175 D HA 0.163 nan 4.640 nan 0.000 0.227 175 D C 0.997 177.363 176.300 0.110 0.000 1.190 175 D CA -1.512 52.592 54.000 0.172 0.000 0.905 175 D CB -0.402 40.597 40.800 0.331 0.000 1.034 175 D HN -0.370 8.012 8.370 0.128 0.064 0.507 176 L N 5.180 126.433 121.223 0.050 0.000 2.187 176 L HA -0.354 nan 4.340 nan 0.000 0.213 176 L C 1.370 178.230 176.870 -0.018 0.000 1.100 176 L CA 2.394 57.240 54.840 0.010 0.000 0.765 176 L CB -0.439 41.616 42.059 -0.007 0.000 0.904 176 L HN -0.075 8.186 8.230 0.051 0.000 0.437 177 V N -5.746 114.137 119.914 -0.050 0.000 2.970 177 V HA -0.154 nan 4.120 nan 0.000 0.260 177 V C 1.698 177.782 176.094 -0.018 0.000 1.100 177 V CA 2.483 64.738 62.300 -0.075 0.000 1.122 177 V CB -1.287 30.430 31.823 -0.176 0.000 0.721 177 V HN -0.492 7.826 8.190 -0.064 -0.167 0.483 178 c N -1.183 117.445 118.600 0.046 0.000 2.618 178 c HA 0.028 nan 4.570 nan 0.000 0.264 178 c C 0.351 174.448 174.090 0.012 0.000 1.334 178 c CA 1.165 57.526 56.329 0.053 0.000 1.731 178 c CB -1.312 41.279 42.510 0.135 0.000 1.852 178 c HN -0.303 7.829 8.230 0.078 0.145 0.566 179 T N 0.176 114.732 114.554 0.004 0.000 3.228 179 T HA 0.194 nan 4.350 nan 0.000 0.278 179 T C 0.489 175.176 174.700 -0.023 0.000 1.014 179 T CA -0.311 61.786 62.100 -0.004 0.000 0.904 179 T CB -0.132 68.745 68.868 0.014 0.000 1.110 179 T HN -0.392 7.657 8.240 0.005 0.194 0.541 180 G N 1.018 109.793 108.800 -0.042 0.000 2.175 180 G HA2 -0.360 nan 3.960 nan 0.000 0.244 180 G HA3 -0.360 nan 3.960 nan 0.000 0.244 180 G C -0.913 173.961 174.900 -0.045 0.000 0.982 180 G CA -0.033 45.038 45.100 -0.049 0.000 0.641 180 G HN -0.378 7.821 8.290 -0.051 0.060 0.527 181 S N -0.013 115.662 115.700 -0.043 0.000 2.747 181 S HA 0.307 nan 4.470 nan 0.000 0.300 181 S C -0.014 174.550 174.600 -0.060 0.000 1.121 181 S CA -1.767 56.408 58.200 -0.042 0.000 0.995 181 S CB 1.266 64.447 63.200 -0.032 0.000 1.113 181 S HN -0.462 7.780 8.310 -0.041 0.043 0.547 182 L N 1.002 122.191 121.223 -0.056 0.000 3.014 182 L HA 0.238 nan 4.340 nan 0.000 0.263 182 L C -0.455 176.372 176.870 -0.072 0.000 1.207 182 L CA -0.740 54.058 54.840 -0.070 0.000 1.017 182 L CB 0.717 42.745 42.059 -0.051 0.000 1.360 182 L HN 0.309 8.512 8.230 -0.044 0.000 0.560 183 I N 1.334 121.866 120.570 -0.063 0.000 2.441 183 I HA -0.054 nan 4.170 nan 0.000 0.287 183 I C -0.431 175.643 176.117 -0.072 0.000 1.049 183 I CA -0.905 60.367 61.300 -0.048 0.000 1.381 183 I CB 0.016 38.001 38.000 -0.026 0.000 1.409 183 I HN -0.475 7.630 8.210 -0.057 0.071 0.523 184 V N 7.336 127.223 119.914 -0.046 0.000 2.348 184 V HA 0.087 nan 4.120 nan 0.000 0.270 184 V C -1.028 175.090 176.094 0.041 0.000 1.037 184 V CA -0.247 62.040 62.300 -0.023 0.000 0.872 184 V CB -0.115 31.731 31.823 0.037 0.000 1.002 184 V HN 0.287 8.462 8.190 -0.025 0.000 0.464 185 A N 7.819 130.678 122.820 0.065 0.000 2.309 185 A HA 0.418 nan 4.320 nan 0.000 0.317 185 A C -0.094 177.556 177.584 0.110 0.000 1.134 185 A CA -1.259 50.822 52.037 0.073 0.000 0.866 185 A CB 1.911 20.943 19.000 0.053 0.000 1.329 185 A HN 0.065 8.254 8.150 0.064 0.000 0.477 186 A N -0.940 121.924 122.820 0.074 0.000 1.917 186 A HA -0.168 nan 4.320 nan 0.000 0.219 186 A C -0.492 177.125 177.584 0.056 0.000 1.182 186 A CA 4.001 56.075 52.037 0.062 0.000 0.633 186 A CB -2.347 16.672 19.000 0.031 0.000 0.819 186 A HN 0.702 8.884 8.150 0.055 0.000 0.448 187 P HA -0.194 nan 4.420 nan 0.000 0.221 187 P C 1.263 178.572 177.300 0.015 0.000 1.145 187 P CA 2.384 65.484 63.100 -0.001 0.000 0.795 187 P CB -0.325 31.392 31.700 0.029 0.000 0.775 188 H N -0.530 118.591 119.070 0.085 0.000 2.491 188 H HA -0.141 nan 4.556 nan 0.000 0.290 188 H C 0.523 176.055 175.328 0.341 0.000 1.050 188 H CA 2.922 59.143 56.048 0.289 0.000 1.309 188 H CB 0.135 30.050 29.762 0.255 0.000 1.392 188 H HN -0.232 8.168 8.280 0.267 0.040 0.554 189 L N -3.831 117.470 121.223 0.129 0.000 2.741 189 L HA 0.217 nan 4.340 nan 0.000 0.237 189 L C -0.422 176.401 176.870 -0.077 0.000 1.178 189 L CA -1.128 53.749 54.840 0.061 0.000 0.973 189 L CB -0.751 41.357 42.059 0.081 0.000 1.255 189 L HN -0.431 7.708 8.230 0.119 0.163 0.498 190 A N -1.317 121.360 122.820 -0.237 0.000 2.965 190 A HA 0.317 nan 4.320 nan 0.000 0.304 190 A C -0.290 177.034 177.584 -0.434 0.000 1.214 190 A CA 0.051 51.913 52.037 -0.292 0.000 0.977 190 A CB 0.005 18.860 19.000 -0.242 0.000 1.127 190 A HN -0.826 6.961 8.150 -0.327 0.167 0.572 191 Y N -2.736 117.469 120.300 -0.158 0.000 2.485 191 Y HA 0.023 nan 4.550 nan 0.000 0.260 191 Y C 1.195 176.918 175.900 -0.294 0.000 1.173 191 Y CA -0.580 57.397 58.100 -0.205 0.000 1.252 191 Y CB -0.142 38.139 38.460 -0.299 0.000 1.123 191 Y HN -0.132 7.979 8.280 -0.187 0.057 0.524 192 G N 1.310 110.015 108.800 -0.157 0.000 2.553 192 G HA2 -0.342 nan 3.960 nan 0.000 0.218 192 G HA3 -0.342 nan 3.960 nan 0.000 0.218 192 G C -1.198 173.625 174.900 -0.128 0.000 1.195 192 G CA 2.481 47.482 45.100 -0.164 0.000 0.779 192 G HN 0.611 8.741 8.290 -0.159 0.064 0.577 193 P HA -0.169 nan 4.420 nan 0.000 0.216 193 P C 1.102 178.367 177.300 -0.058 0.000 1.150 193 P CA 2.727 65.793 63.100 -0.057 0.000 0.837 193 P CB -0.283 31.396 31.700 -0.034 0.000 0.786 194 D N -2.728 117.632 120.400 -0.068 0.000 2.117 194 D HA -0.245 nan 4.640 nan 0.000 0.198 194 D C 1.753 177.968 176.300 -0.142 0.000 0.982 194 D CA 3.252 57.154 54.000 -0.164 0.000 0.828 194 D CB -0.718 39.911 40.800 -0.285 0.000 0.967 194 D HN -0.635 7.710 8.370 -0.042 0.000 0.464 195 A N -1.195 121.544 122.820 -0.136 0.000 2.015 195 A HA -0.175 nan 4.320 nan 0.000 0.219 195 A C 1.060 178.588 177.584 -0.093 0.000 1.163 195 A CA 2.320 54.272 52.037 -0.142 0.000 0.646 195 A CB -0.429 18.339 19.000 -0.386 0.000 0.806 195 A HN -0.290 7.748 8.150 -0.186 0.000 0.448 196 R N -3.471 116.975 120.500 -0.091 0.000 2.200 196 R HA -0.072 nan 4.340 nan 0.000 0.208 196 R C 0.925 177.202 176.300 -0.038 0.000 1.033 196 R CA 1.650 57.710 56.100 -0.066 0.000 1.000 196 R CB 0.522 30.784 30.300 -0.064 0.000 0.906 196 R HN -0.419 7.668 8.270 -0.102 0.121 0.462 197 G N -1.848 106.939 108.800 -0.022 0.000 2.443 197 G HA2 0.438 nan 3.960 nan 0.000 0.188 197 G HA3 0.438 nan 3.960 nan 0.000 0.188 197 G C -1.913 173.020 174.900 0.055 0.000 1.654 197 G CA 0.343 45.449 45.100 0.010 0.000 0.685 197 G HN -0.352 7.811 8.290 -0.036 0.105 0.694 198 P HA -0.148 nan 4.420 nan 0.000 0.218 198 P C 1.074 178.564 177.300 0.317 0.000 1.148 198 P CA 2.369 65.600 63.100 0.218 0.000 0.822 198 P CB -0.234 31.661 31.700 0.326 0.000 0.784 199 A N -1.352 121.568 122.820 0.167 0.000 1.841 199 A HA -0.075 nan 4.320 nan 0.000 0.214 199 A C -0.901 176.829 177.584 0.243 0.000 1.195 199 A CA 4.767 56.958 52.037 0.256 0.000 0.611 199 A CB -2.634 16.458 19.000 0.154 0.000 0.835 199 A HN 0.310 8.452 8.150 -0.014 0.000 0.443 200 P HA -0.222 nan 4.420 nan 0.000 0.218 200 P C 1.604 178.943 177.300 0.064 0.000 1.149 200 P CA 2.598 65.722 63.100 0.040 0.000 0.817 200 P CB -0.571 31.109 31.700 -0.034 0.000 0.785 201 E N -0.451 119.809 120.200 0.100 0.000 2.058 201 E HA -0.364 nan 4.350 nan 0.000 0.194 201 E C 1.985 178.665 176.600 0.134 0.000 0.997 201 E CA 3.218 59.672 56.400 0.091 0.000 0.801 201 E CB -0.207 29.558 29.700 0.109 0.000 0.746 201 E HN -0.231 8.186 8.360 0.109 0.009 0.450 202 F N 0.617 120.618 119.950 0.085 0.000 2.102 202 F HA -0.360 nan 4.527 nan 0.000 0.298 202 F C 1.509 177.357 175.800 0.081 0.000 1.105 202 F CA 3.407 61.458 58.000 0.085 0.000 1.239 202 F CB 0.191 39.260 39.000 0.116 0.000 0.991 202 F HN -0.193 8.340 8.300 0.389 0.000 0.474 203 L N -1.390 119.894 121.223 0.102 0.000 2.012 203 L HA -0.510 nan 4.340 nan 0.000 0.210 203 L C 2.236 179.111 176.870 0.008 0.000 1.073 203 L CA 3.541 58.393 54.840 0.019 0.000 0.748 203 L CB -0.328 41.783 42.059 0.088 0.000 0.891 203 L HN -0.220 8.183 8.230 0.289 0.000 0.431 204 I N -1.788 118.804 120.570 0.037 0.000 2.226 204 I HA -0.621 nan 4.170 nan 0.000 0.245 204 I C 1.781 177.913 176.117 0.026 0.000 1.100 204 I CA 4.449 65.791 61.300 0.070 0.000 1.374 204 I CB -0.372 37.562 38.000 -0.110 0.000 1.057 204 I HN 0.184 8.408 8.210 0.024 0.000 0.413 205 E N 0.444 120.608 120.200 -0.060 0.000 2.077 205 E HA -0.410 nan 4.350 nan 0.000 0.193 205 E C 2.454 178.975 176.600 -0.131 0.000 0.989 205 E CA 3.589 59.937 56.400 -0.087 0.000 0.800 205 E CB -0.189 29.452 29.700 -0.098 0.000 0.746 205 E HN -0.284 8.037 8.360 -0.065 0.000 0.452 206 K N -1.868 118.380 120.400 -0.255 0.000 2.148 206 K HA -0.201 nan 4.320 nan 0.000 0.204 206 K C 2.828 179.368 176.600 -0.100 0.000 1.050 206 K CA 2.155 58.294 56.287 -0.246 0.000 0.942 206 K CB -0.350 31.899 32.500 -0.419 0.000 0.724 206 K HN -0.176 7.863 8.250 -0.351 0.000 0.446 207 V N 0.133 120.029 119.914 -0.031 0.000 2.307 207 V HA -0.369 nan 4.120 nan 0.000 0.245 207 V C 2.002 178.109 176.094 0.022 0.000 1.045 207 V CA 4.307 66.610 62.300 0.006 0.000 1.024 207 V CB -0.602 31.252 31.823 0.051 0.000 0.651 207 V HN -0.013 8.166 8.190 -0.017 0.000 0.449 208 R N -1.282 119.255 120.500 0.061 0.000 2.115 208 R HA -0.332 nan 4.340 nan 0.000 0.230 208 R C 2.332 178.634 176.300 0.003 0.000 1.111 208 R CA 3.355 59.483 56.100 0.047 0.000 0.976 208 R CB -0.371 29.958 30.300 0.048 0.000 0.870 208 R HN 0.209 8.526 8.270 0.078 0.000 0.445 209 A N -0.755 122.052 122.820 -0.022 0.000 1.972 209 A HA -0.179 nan 4.320 nan 0.000 0.219 209 A C 1.282 178.849 177.584 -0.028 0.000 1.169 209 A CA 2.942 54.960 52.037 -0.032 0.000 0.635 209 A CB -0.306 18.661 19.000 -0.054 0.000 0.810 209 A HN 0.006 8.038 8.150 -0.033 0.098 0.446 210 V N -7.245 112.652 119.914 -0.029 0.000 3.263 210 V HA 0.113 nan 4.120 nan 0.000 0.248 210 V C 1.386 177.465 176.094 -0.024 0.000 1.145 210 V CA 1.105 63.388 62.300 -0.028 0.000 1.107 210 V CB 0.235 32.039 31.823 -0.032 0.000 0.797 210 V HN -0.590 7.567 8.190 -0.030 0.016 0.467 211 R N -1.189 119.298 120.500 -0.021 0.000 2.265 211 R HA 0.119 nan 4.340 nan 0.000 0.194 211 R C 0.824 177.119 176.300 -0.007 0.000 0.931 211 R CA 0.208 56.295 56.100 -0.021 0.000 1.032 211 R CB 1.129 31.409 30.300 -0.033 0.000 0.980 211 R HN 0.202 8.462 8.270 -0.016 0.000 0.497 212 G N -0.330 108.470 108.800 0.000 0.000 2.499 212 G HA2 -0.287 nan 3.960 nan 0.000 0.232 212 G HA3 -0.287 nan 3.960 nan 0.000 0.232 212 G C -1.966 172.947 174.900 0.020 0.000 1.251 212 G CA -0.176 44.927 45.100 0.004 0.000 0.917 212 G HN 0.121 8.312 8.290 -0.001 0.099 0.580 213 S N 0.000 115.712 115.700 0.019 0.000 2.498 213 S HA 0.000 nan 4.470 nan 0.000 0.327 213 S CA 0.000 58.219 58.200 0.032 0.000 1.107 213 S CB 0.000 63.214 63.200 0.024 0.000 0.593 213 S HN 0.000 8.317 8.310 0.011 0.000 0.517