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 1xzb_1_A DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScADVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLGDNAL PRGTSSAAIR EMLGLFQQAN TKcPDATLIA DATA SEQUENCE GGYSQGAALA AACIEDLDSA 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 0.000 176.305 176.300 0.008 0.000 0.893 17 R CA 0.000 56.101 56.100 0.002 0.000 0.921 17 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 18 T N -1.643 112.918 114.554 0.011 0.000 3.118 18 T HA 0.029 nan 4.350 nan 0.000 0.260 18 T C -0.782 173.939 174.700 0.035 0.000 1.139 18 T CA 1.125 63.239 62.100 0.023 0.000 1.085 18 T CB 0.249 69.130 68.868 0.022 0.000 0.934 18 T HN 0.061 8.305 8.240 0.008 0.000 0.518 19 T N 3.081 117.650 114.554 0.025 0.000 2.824 19 T HA 0.168 nan 4.350 nan 0.000 0.282 19 T C -1.190 173.522 174.700 0.021 0.000 0.993 19 T CA -0.135 61.980 62.100 0.026 0.000 0.967 19 T CB 1.384 70.259 68.868 0.013 0.000 0.960 19 T HN -0.400 7.808 8.240 0.017 0.042 0.441 20 R N 4.050 124.567 120.500 0.028 0.000 2.533 20 R HA 0.201 nan 4.340 nan 0.000 0.288 20 R C -1.967 174.333 176.300 0.001 0.000 1.039 20 R CA -1.030 55.082 56.100 0.019 0.000 0.909 20 R CB 3.333 33.663 30.300 0.050 0.000 1.195 20 R HN 0.178 8.639 8.270 0.033 -0.171 0.438 21 D N 5.307 125.684 120.400 -0.039 0.000 2.945 21 D HA 0.248 nan 4.640 nan 0.000 0.366 21 D C -0.312 175.896 176.300 -0.154 0.000 1.352 21 D CA -0.100 53.856 54.000 -0.074 0.000 0.810 21 D CB 1.416 42.175 40.800 -0.068 0.000 1.170 21 D HN 0.481 8.823 8.370 -0.047 0.000 0.461 22 D N 1.476 121.776 120.400 -0.167 0.000 2.178 22 D HA -0.198 nan 4.640 nan 0.000 0.202 22 D C 1.624 177.511 176.300 -0.689 0.000 0.974 22 D CA 3.497 57.267 54.000 -0.385 0.000 0.841 22 D CB -0.161 40.489 40.800 -0.249 0.000 0.953 22 D HN 0.028 8.351 8.370 -0.079 0.000 0.478 23 L N -1.397 119.623 121.223 -0.339 0.000 2.027 23 L HA -0.254 nan 4.340 nan 0.000 0.206 23 L C 1.266 177.962 176.870 -0.289 0.000 1.074 23 L CA 3.195 57.879 54.840 -0.259 0.000 0.745 23 L CB -0.211 41.844 42.059 -0.007 0.000 0.898 23 L HN -0.342 7.794 8.230 -0.156 0.000 0.433 24 I N -2.302 118.147 120.570 -0.202 0.000 2.226 24 I HA -0.518 nan 4.170 nan 0.000 0.245 24 I C 1.797 177.799 176.117 -0.192 0.000 1.100 24 I CA 3.451 64.662 61.300 -0.149 0.000 1.374 24 I CB -0.266 37.673 38.000 -0.101 0.000 1.057 24 I HN -0.456 7.650 8.210 -0.173 0.000 0.413 25 N N -1.560 116.984 118.700 -0.259 0.000 2.446 25 N HA -0.062 nan 4.740 nan 0.000 0.179 25 N C 0.630 175.941 175.510 -0.331 0.000 1.054 25 N CA 0.840 53.743 53.050 -0.245 0.000 0.905 25 N CB 0.032 38.389 38.487 -0.217 0.000 0.973 25 N HN -0.243 7.967 8.380 -0.284 0.000 0.448 26 G N -0.441 107.994 108.800 -0.607 0.000 2.483 26 G HA2 -0.029 nan 3.960 nan 0.000 0.248 26 G HA3 -0.029 nan 3.960 nan 0.000 0.248 26 G C -1.654 173.111 174.900 -0.226 0.000 1.248 26 G CA -0.661 43.976 45.100 -0.772 0.000 0.838 26 G HN -0.670 7.042 8.290 -0.682 0.169 0.566 27 N N 2.423 121.141 118.700 0.031 0.000 2.458 27 N HA -0.001 nan 4.740 nan 0.000 0.270 27 N C 1.114 176.771 175.510 0.244 0.000 1.102 27 N CA 0.696 53.816 53.050 0.117 0.000 0.967 27 N CB 0.946 39.493 38.487 0.101 0.000 1.078 27 N HN 0.222 8.646 8.380 0.075 0.000 0.471 28 S N 6.271 122.070 115.700 0.166 0.000 2.400 28 S HA -0.271 nan 4.470 nan 0.000 0.232 28 S C 1.166 175.835 174.600 0.115 0.000 1.025 28 S CA 3.160 61.454 58.200 0.157 0.000 0.993 28 S CB 0.127 63.382 63.200 0.092 0.000 0.808 28 S HN 0.739 9.112 8.310 0.104 0.000 0.478 29 A N -1.200 121.676 122.820 0.093 0.000 2.168 29 A HA 0.001 nan 4.320 nan 0.000 0.215 29 A C -0.282 177.340 177.584 0.062 0.000 1.152 29 A CA 1.321 53.396 52.037 0.063 0.000 0.716 29 A CB -0.031 18.999 19.000 0.050 0.000 0.794 29 A HN 0.043 8.232 8.150 0.091 0.015 0.465 30 S N -2.869 112.894 115.700 0.105 0.000 2.235 30 S HA 0.168 nan 4.470 nan 0.000 0.152 30 S C -0.725 173.916 174.600 0.068 0.000 1.649 30 S CA -0.958 57.290 58.200 0.081 0.000 1.277 30 S CB 0.304 63.568 63.200 0.106 0.000 1.299 30 S HN -0.564 7.685 8.310 0.163 0.159 0.388 31 c N 2.327 120.887 118.600 -0.067 0.000 2.642 31 c HA -0.031 nan 4.570 nan 0.000 0.420 31 c C 0.912 174.625 174.090 -0.630 0.000 1.349 31 c CA 1.288 57.374 56.329 -0.404 0.000 1.821 31 c CB 0.004 42.344 42.510 -0.284 0.000 2.637 31 c HN 0.227 8.434 8.230 -0.038 0.000 0.605 32 A N 4.981 127.020 122.820 -1.302 0.000 2.386 32 A HA 0.009 nan 4.320 nan 0.000 0.246 32 A C -0.439 176.805 177.584 -0.567 0.000 1.089 32 A CA 0.259 51.751 52.037 -0.907 0.000 0.790 32 A CB 0.678 18.934 19.000 -1.240 0.000 1.042 32 A HN 0.169 6.791 8.150 -2.546 0.000 0.497 33 D N -0.401 119.772 120.400 -0.379 0.000 2.234 33 D HA 0.027 nan 4.640 nan 0.000 0.205 33 D C -0.741 175.369 176.300 -0.317 0.000 0.962 33 D CA 2.172 55.995 54.000 -0.294 0.000 0.855 33 D CB 0.770 41.431 40.800 -0.232 0.000 0.951 33 D HN -0.042 8.127 8.370 -0.336 0.000 0.500 34 V N -1.739 117.951 119.914 -0.373 0.000 2.638 34 V HA 0.630 nan 4.120 nan 0.000 0.306 34 V C -1.871 174.111 176.094 -0.187 0.000 1.052 34 V CA -0.827 61.268 62.300 -0.340 0.000 0.885 34 V CB 3.020 34.454 31.823 -0.648 0.000 0.999 34 V HN -0.643 7.280 8.190 -0.392 0.032 0.424 35 I N 4.226 124.761 120.570 -0.057 0.000 2.466 35 I HA 0.675 nan 4.170 nan 0.000 0.289 35 I C -2.207 174.007 176.117 0.163 0.000 1.026 35 I CA -1.294 60.050 61.300 0.072 0.000 1.078 35 I CB 3.124 41.156 38.000 0.054 0.000 1.249 35 I HN 0.474 8.650 8.210 -0.056 0.000 0.429 36 F N 8.895 128.877 119.950 0.053 0.000 2.411 36 F HA 0.671 nan 4.527 nan 0.000 0.352 36 F C -2.599 173.245 175.800 0.074 0.000 1.123 36 F CA -2.411 55.639 58.000 0.083 0.000 1.044 36 F CB 2.497 41.567 39.000 0.117 0.000 1.135 36 F HN 0.706 9.201 8.300 0.326 0.000 0.461 37 I N 8.177 128.489 120.570 -0.431 0.000 2.389 37 I HA 0.490 nan 4.170 nan 0.000 0.288 37 I C -2.699 173.104 176.117 -0.524 0.000 0.999 37 I CA -1.138 59.902 61.300 -0.433 0.000 1.129 37 I CB 2.206 39.898 38.000 -0.514 0.000 1.288 37 I HN 0.442 8.474 8.210 -0.296 0.000 0.444 38 Y N 8.910 128.889 120.300 -0.534 0.000 2.425 38 Y HA 0.468 nan 4.550 nan 0.000 0.344 38 Y C -2.941 172.900 175.900 -0.098 0.000 0.969 38 Y CA -2.091 55.781 58.100 -0.380 0.000 1.052 38 Y CB 4.408 42.623 38.460 -0.408 0.000 1.215 38 Y HN 0.501 8.667 8.280 -0.191 0.000 0.451 39 A N 5.938 128.345 122.820 -0.688 0.000 2.303 39 A HA 0.571 nan 4.320 nan 0.000 0.320 39 A C -2.246 175.071 177.584 -0.444 0.000 1.192 39 A CA -2.197 49.607 52.037 -0.389 0.000 0.821 39 A CB 2.339 21.133 19.000 -0.342 0.000 1.188 39 A HN 0.609 8.268 8.150 -0.818 0.000 0.492 40 R N 2.202 122.740 120.500 0.063 0.000 2.652 40 R HA 0.468 nan 4.340 nan 0.000 0.271 40 R C 0.279 176.703 176.300 0.207 0.000 1.129 40 R CA -0.935 55.296 56.100 0.219 0.000 1.200 40 R CB 0.905 31.368 30.300 0.271 0.000 1.146 40 R HN 0.402 8.820 8.270 0.247 0.000 0.581 41 G N -2.716 106.200 108.800 0.192 0.000 2.588 41 G HA2 0.151 nan 3.960 nan 0.000 0.281 41 G HA3 0.151 nan 3.960 nan 0.000 0.281 41 G C -1.132 173.769 174.900 0.001 0.000 1.236 41 G CA -1.564 43.506 45.100 -0.049 0.000 0.969 41 G HN 0.092 8.910 8.290 0.357 -0.314 0.504 42 S N -0.399 115.282 115.700 -0.032 0.000 2.549 42 S HA -0.150 nan 4.470 nan 0.000 0.286 42 S C 0.512 175.109 174.600 -0.006 0.000 1.314 42 S CA 2.501 60.692 58.200 -0.015 0.000 1.062 42 S CB 0.271 63.471 63.200 0.001 0.000 0.865 42 S HN 0.208 8.466 8.310 -0.087 0.000 0.498 43 T N 2.585 117.117 114.554 -0.035 0.000 6.885 43 T HA -0.344 nan 4.350 nan 0.000 0.286 43 T C 0.008 174.706 174.700 -0.004 0.000 2.119 43 T CA 1.646 63.733 62.100 -0.022 0.000 3.358 43 T CB -1.228 67.642 68.868 0.004 0.000 1.764 43 T HN 0.492 8.689 8.240 -0.072 0.000 1.202 44 E N 0.531 120.736 120.200 0.009 0.000 2.345 44 E HA 0.118 nan 4.350 nan 0.000 0.259 44 E C -0.131 176.477 176.600 0.014 0.000 1.117 44 E CA -0.385 56.040 56.400 0.042 0.000 0.913 44 E CB 1.607 31.371 29.700 0.106 0.000 1.057 44 E HN -0.552 7.750 8.360 -0.004 0.056 0.432 45 T N -2.963 111.607 114.554 0.027 0.000 2.881 45 T HA 0.192 nan 4.350 nan 0.000 0.278 45 T C 0.577 175.292 174.700 0.026 0.000 0.982 45 T CA -1.400 60.709 62.100 0.014 0.000 0.989 45 T CB 1.187 70.063 68.868 0.013 0.000 1.058 45 T HN 0.092 8.357 8.240 0.043 0.000 0.529 46 G N 1.856 110.665 108.800 0.015 0.000 2.582 46 G HA2 -0.328 nan 3.960 nan 0.000 0.288 46 G HA3 -0.328 nan 3.960 nan 0.000 0.288 46 G C -0.776 174.146 174.900 0.037 0.000 1.247 46 G CA 1.031 46.146 45.100 0.024 0.000 0.972 46 G HN 0.147 8.440 8.290 0.004 0.000 0.557 47 N N -0.620 118.120 118.700 0.067 0.000 2.170 47 N HA 0.176 nan 4.740 nan 0.000 0.222 47 N C 0.272 175.894 175.510 0.187 0.000 1.218 47 N CA -0.283 52.830 53.050 0.105 0.000 0.889 47 N CB 1.937 40.475 38.487 0.086 0.000 1.083 47 N HN 0.066 8.485 8.380 0.064 0.000 0.520 48 L N -2.387 118.942 121.223 0.178 0.000 2.717 48 L HA 0.242 nan 4.340 nan 0.000 0.239 48 L C 0.020 177.040 176.870 0.250 0.000 1.086 48 L CA 0.019 55.009 54.840 0.250 0.000 0.897 48 L CB 1.157 43.277 42.059 0.102 0.000 1.214 48 L HN -0.052 8.249 8.230 0.119 0.000 0.508 49 G N -1.279 107.618 108.800 0.162 0.000 2.564 49 G HA2 -0.461 nan 3.960 nan 0.000 0.273 49 G HA3 -0.461 nan 3.960 nan 0.000 0.273 49 G C -0.103 174.842 174.900 0.076 0.000 1.242 49 G CA 0.859 46.045 45.100 0.143 0.000 0.951 49 G HN -0.295 8.068 8.290 0.121 0.000 0.564 50 T N -2.670 111.921 114.554 0.062 0.000 3.014 50 T HA 0.021 nan 4.350 nan 0.000 0.263 50 T C 1.044 175.672 174.700 -0.120 0.000 1.078 50 T CA 1.959 64.042 62.100 -0.028 0.000 1.135 50 T CB 0.511 69.357 68.868 -0.037 0.000 0.895 50 T HN -0.126 8.589 8.240 0.123 -0.401 0.480 51 L N -0.429 120.692 121.223 -0.168 0.000 2.357 51 L HA 0.320 nan 4.340 nan 0.000 0.211 51 L C 1.690 178.352 176.870 -0.346 0.000 1.075 51 L CA 0.859 55.503 54.840 -0.327 0.000 0.830 51 L CB 0.049 41.763 42.059 -0.575 0.000 0.996 51 L HN -0.401 7.793 8.230 -0.060 0.000 0.467 52 G N -0.110 108.439 108.800 -0.419 0.000 2.469 52 G HA2 -0.218 nan 3.960 nan 0.000 0.219 52 G HA3 -0.218 nan 3.960 nan 0.000 0.219 52 G C -1.855 172.896 174.900 -0.248 0.000 1.150 52 G CA 3.298 48.019 45.100 -0.633 0.000 0.763 52 G HN -0.289 7.869 8.290 -0.221 0.000 0.561 53 P HA -0.162 nan 4.420 nan 0.000 0.216 53 P C 1.945 179.192 177.300 -0.087 0.000 1.150 53 P CA 3.211 66.264 63.100 -0.077 0.000 0.837 53 P CB -0.269 31.398 31.700 -0.054 0.000 0.786 54 S N -1.160 114.469 115.700 -0.118 0.000 2.368 54 S HA -0.285 nan 4.470 nan 0.000 0.225 54 S C 2.250 176.783 174.600 -0.112 0.000 1.030 54 S CA 3.668 61.801 58.200 -0.112 0.000 0.999 54 S CB -0.389 62.730 63.200 -0.134 0.000 0.844 54 S HN -0.609 7.617 8.310 -0.140 0.000 0.459 55 I N 1.137 121.623 120.570 -0.140 0.000 2.252 55 I HA -0.459 nan 4.170 nan 0.000 0.245 55 I C 1.339 177.352 176.117 -0.173 0.000 1.102 55 I CA 3.591 64.800 61.300 -0.151 0.000 1.385 55 I CB -0.247 37.661 38.000 -0.154 0.000 1.064 55 I HN -0.764 7.341 8.210 -0.174 0.000 0.414 56 A N -0.264 122.488 122.820 -0.114 0.000 1.883 56 A HA -0.395 nan 4.320 nan 0.000 0.217 56 A C 2.205 179.768 177.584 -0.035 0.000 1.186 56 A CA 3.550 55.559 52.037 -0.047 0.000 0.624 56 A CB -0.941 18.077 19.000 0.029 0.000 0.822 56 A HN 0.345 8.436 8.150 -0.099 0.000 0.444 57 S N -1.973 113.702 115.700 -0.041 0.000 2.382 57 S HA -0.343 nan 4.470 nan 0.000 0.228 57 S C 2.098 176.670 174.600 -0.047 0.000 1.027 57 S CA 4.207 62.387 58.200 -0.033 0.000 0.991 57 S CB -0.575 62.602 63.200 -0.037 0.000 0.823 57 S HN 0.057 8.336 8.310 -0.051 0.000 0.469 58 N N 1.915 120.573 118.700 -0.069 0.000 2.354 58 N HA -0.120 nan 4.740 nan 0.000 0.179 58 N C 2.282 177.728 175.510 -0.105 0.000 1.021 58 N CA 2.573 55.572 53.050 -0.084 0.000 0.887 58 N CB 0.000 38.438 38.487 -0.083 0.000 0.974 58 N HN -0.750 7.570 8.380 -0.079 0.013 0.437 59 L N 0.244 121.416 121.223 -0.086 0.000 2.109 59 L HA -0.330 nan 4.340 nan 0.000 0.207 59 L C 1.523 178.414 176.870 0.036 0.000 1.086 59 L CA 3.519 58.344 54.840 -0.026 0.000 0.760 59 L CB -0.266 41.807 42.059 0.024 0.000 0.910 59 L HN -0.043 8.046 8.230 -0.095 0.085 0.437 60 E N -0.055 120.166 120.200 0.034 0.000 2.106 60 E HA -0.407 nan 4.350 nan 0.000 0.192 60 E C 2.903 179.501 176.600 -0.003 0.000 0.984 60 E CA 3.396 59.828 56.400 0.054 0.000 0.806 60 E CB -0.340 29.388 29.700 0.046 0.000 0.750 60 E HN 0.041 8.409 8.360 0.013 0.000 0.458 61 S N 0.298 115.968 115.700 -0.050 0.000 2.383 61 S HA -0.338 nan 4.470 nan 0.000 0.229 61 S C 1.435 175.953 174.600 -0.136 0.000 1.030 61 S CA 2.817 60.971 58.200 -0.077 0.000 1.002 61 S CB -0.086 63.065 63.200 -0.083 0.000 0.829 61 S HN -0.112 8.170 8.310 -0.046 0.000 0.467 62 A N 0.066 122.732 122.820 -0.257 0.000 1.874 62 A HA -0.082 nan 4.320 nan 0.000 0.214 62 A C 1.272 178.572 177.584 -0.475 0.000 1.189 62 A CA 2.495 54.239 52.037 -0.488 0.000 0.615 62 A CB 0.303 18.754 19.000 -0.914 0.000 0.830 62 A HN -0.628 7.262 8.150 -0.241 0.115 0.443 63 F N -5.363 114.571 119.950 -0.027 0.000 2.678 63 F HA 0.077 nan 4.527 nan 0.000 0.305 63 F C -0.410 175.379 175.800 -0.018 0.000 1.090 63 F CA -0.969 57.015 58.000 -0.026 0.000 1.272 63 F CB 1.445 40.425 39.000 -0.033 0.000 1.060 63 F HN -0.280 7.938 8.300 -0.136 0.000 0.576 64 G N -0.506 108.362 108.800 0.113 0.000 2.716 64 G HA2 -0.300 nan 3.960 nan 0.000 0.686 64 G HA3 -0.300 nan 3.960 nan 0.000 0.686 64 G C 0.207 175.168 174.900 0.101 0.000 1.337 64 G CA -0.737 44.411 45.100 0.080 0.000 0.829 64 G HN -0.471 7.725 8.290 0.055 0.128 0.599 65 K N 1.392 121.840 120.400 0.081 0.000 2.044 65 K HA -0.348 nan 4.320 nan 0.000 0.210 65 K C 1.900 178.577 176.600 0.128 0.000 1.049 65 K CA 2.754 59.100 56.287 0.100 0.000 0.927 65 K CB -0.231 32.316 32.500 0.079 0.000 0.713 65 K HN 0.422 8.709 8.250 0.061 0.000 0.443 66 D N -3.341 117.120 120.400 0.102 0.000 2.363 66 D HA -0.038 nan 4.640 nan 0.000 0.220 66 D C 0.544 176.865 176.300 0.034 0.000 0.994 66 D CA 1.518 55.580 54.000 0.104 0.000 0.890 66 D CB -0.535 40.309 40.800 0.074 0.000 0.906 66 D HN 0.088 8.506 8.370 0.081 0.000 0.530 67 G N -2.869 105.955 108.800 0.040 0.000 2.744 67 G HA2 0.031 nan 3.960 nan 0.000 0.211 67 G HA3 0.031 nan 3.960 nan 0.000 0.211 67 G C -2.010 172.835 174.900 -0.091 0.000 1.146 67 G CA 0.326 45.416 45.100 -0.017 0.000 0.787 67 G HN -0.281 7.859 8.290 0.085 0.202 0.534 68 V N -1.621 118.298 119.914 0.008 0.000 2.686 68 V HA 0.585 nan 4.120 nan 0.000 0.306 68 V C -1.887 174.331 176.094 0.207 0.000 1.065 68 V CA -1.923 60.387 62.300 0.016 0.000 0.894 68 V CB 2.199 34.100 31.823 0.131 0.000 1.004 68 V HN -0.837 7.409 8.190 0.093 0.000 0.424 69 W N 7.614 128.935 121.300 0.035 0.000 2.433 69 W HA 0.388 nan 4.660 nan 0.000 0.315 69 W C -1.113 175.463 176.519 0.095 0.000 1.087 69 W CA -3.893 53.480 57.345 0.046 0.000 1.205 69 W CB 1.858 31.327 29.460 0.014 0.000 1.288 69 W HN 0.469 8.713 8.180 0.106 0.000 0.504 70 I N 3.736 124.491 120.570 0.310 0.000 2.339 70 I HA 0.494 nan 4.170 nan 0.000 0.290 70 I C -1.833 174.376 176.117 0.153 0.000 0.994 70 I CA -2.311 59.157 61.300 0.279 0.000 1.191 70 I CB 0.142 38.288 38.000 0.244 0.000 1.343 70 I HN 0.379 9.099 8.210 0.267 -0.351 0.458 71 Q N 8.071 127.932 119.800 0.100 0.000 2.290 71 Q HA 0.557 nan 4.340 nan 0.000 0.269 71 Q C -1.557 174.444 176.000 0.002 0.000 1.016 71 Q CA -2.042 53.771 55.803 0.016 0.000 0.754 71 Q CB 3.561 32.281 28.738 -0.031 0.000 1.247 71 Q HN 0.722 9.055 8.270 0.106 0.000 0.451 72 G N 3.444 112.271 108.800 0.045 0.000 2.504 72 G HA2 0.529 nan 3.960 nan 0.000 0.288 72 G HA3 0.529 nan 3.960 nan 0.000 0.288 72 G C -1.741 173.189 174.900 0.050 0.000 1.182 72 G CA -1.493 43.661 45.100 0.089 0.000 0.894 72 G HN 0.146 8.459 8.290 0.038 0.000 0.521 73 V N 1.642 121.602 119.914 0.077 0.000 2.353 73 V HA 0.168 nan 4.120 nan 0.000 0.264 73 V C -0.458 175.741 176.094 0.175 0.000 1.049 73 V CA 0.127 62.478 62.300 0.085 0.000 0.896 73 V CB -1.231 30.612 31.823 0.034 0.000 1.025 73 V HN -0.081 8.169 8.190 0.100 0.000 0.475 74 G N 4.928 113.792 108.800 0.107 0.000 3.310 74 G HA2 0.323 nan 3.960 nan 0.000 0.176 74 G HA3 0.323 nan 3.960 nan 0.000 0.176 74 G C -0.497 174.454 174.900 0.085 0.000 1.307 74 G CA -0.624 44.527 45.100 0.086 0.000 0.935 74 G HN -0.317 8.013 8.290 0.067 0.000 0.628 75 G N 1.596 110.422 108.800 0.044 0.000 2.602 75 G HA2 -0.344 nan 3.960 nan 0.000 0.310 75 G HA3 -0.344 nan 3.960 nan 0.000 0.310 75 G C 0.130 175.058 174.900 0.046 0.000 1.183 75 G CA 0.879 46.001 45.100 0.037 0.000 0.979 75 G HN -0.137 8.169 8.290 0.028 0.000 0.545 76 A N 2.972 125.830 122.820 0.063 0.000 2.167 76 A HA 0.001 nan 4.320 nan 0.000 0.214 76 A C 0.163 177.819 177.584 0.121 0.000 1.151 76 A CA 0.612 52.691 52.037 0.068 0.000 0.735 76 A CB 0.713 19.749 19.000 0.061 0.000 0.802 76 A HN -0.172 8.309 8.150 0.064 -0.293 0.467 77 Y N 0.578 120.876 120.300 -0.004 0.000 2.624 77 Y HA -0.075 nan 4.550 nan 0.000 0.354 77 Y C -0.601 175.297 175.900 -0.002 0.000 1.051 77 Y CA -1.960 56.136 58.100 -0.006 0.000 1.377 77 Y CB -0.191 38.263 38.460 -0.010 0.000 1.168 77 Y HN -0.343 8.010 8.280 0.206 0.051 0.525 78 R N 7.936 128.327 120.500 -0.181 0.000 2.297 78 R HA -0.066 nan 4.340 nan 0.000 0.197 78 R C -1.010 175.044 176.300 -0.411 0.000 0.943 78 R CA -1.497 54.456 56.100 -0.246 0.000 1.038 78 R CB -0.605 29.634 30.300 -0.102 0.000 0.957 78 R HN -0.259 8.012 8.270 0.001 0.000 0.484 79 A N -1.355 121.018 122.820 -0.745 0.000 2.687 79 A HA -0.256 nan 4.320 nan 0.000 0.299 79 A C -0.414 177.065 177.584 -0.175 0.000 1.497 79 A CA 0.537 52.244 52.037 -0.549 0.000 0.751 79 A CB -1.575 17.072 19.000 -0.588 0.000 1.048 79 A HN 0.031 7.600 8.150 -0.886 0.050 0.464 80 T N 0.829 115.331 114.554 -0.086 0.000 2.814 80 T HA 0.046 nan 4.350 nan 0.000 0.297 80 T C 1.072 175.768 174.700 -0.006 0.000 0.956 80 T CA 0.533 62.611 62.100 -0.037 0.000 1.123 80 T CB 0.560 69.417 68.868 -0.017 0.000 0.902 80 T HN -0.009 8.188 8.240 -0.070 0.000 0.528 81 L N 7.622 128.841 121.223 -0.007 0.000 2.042 81 L HA -0.217 nan 4.340 nan 0.000 0.210 81 L C 1.605 178.478 176.870 0.005 0.000 1.076 81 L CA 3.230 58.071 54.840 0.002 0.000 0.749 81 L CB -0.411 41.649 42.059 0.002 0.000 0.893 81 L HN 0.648 8.868 8.230 -0.015 0.000 0.432 82 G N -4.362 104.440 108.800 0.003 0.000 2.448 82 G HA2 -0.314 nan 3.960 nan 0.000 0.219 82 G HA3 -0.314 nan 3.960 nan 0.000 0.219 82 G C 1.260 176.164 174.900 0.008 0.000 1.127 82 G CA 1.918 47.019 45.100 0.003 0.000 0.766 82 G HN 0.303 8.572 8.290 0.001 0.021 0.552 83 D N 1.532 121.942 120.400 0.018 0.000 2.371 83 D HA -0.057 nan 4.640 nan 0.000 0.221 83 D C 2.159 178.473 176.300 0.024 0.000 0.986 83 D CA 1.966 55.983 54.000 0.027 0.000 0.899 83 D CB -0.599 40.231 40.800 0.050 0.000 0.902 83 D HN -0.341 7.896 8.370 0.019 0.145 0.530 84 N N 0.165 118.876 118.700 0.018 0.000 2.364 84 N HA -0.284 nan 4.740 nan 0.000 0.183 84 N C 0.223 175.730 175.510 -0.005 0.000 1.022 84 N CA 2.695 55.748 53.050 0.006 0.000 0.883 84 N CB -0.125 38.358 38.487 -0.006 0.000 0.965 84 N HN -0.238 8.003 8.380 0.017 0.149 0.438 85 A N -3.175 119.643 122.820 -0.004 0.000 2.218 85 A HA 0.038 nan 4.320 nan 0.000 0.209 85 A C 0.230 177.810 177.584 -0.007 0.000 1.168 85 A CA -0.122 51.909 52.037 -0.009 0.000 0.804 85 A CB 0.491 19.486 19.000 -0.008 0.000 0.834 85 A HN -0.601 7.393 8.150 0.001 0.156 0.482 86 L N -0.916 120.305 121.223 -0.002 0.000 2.472 86 L HA 0.119 nan 4.340 nan 0.000 0.260 86 L C -0.522 176.344 176.870 -0.007 0.000 1.209 86 L CA -1.843 52.996 54.840 -0.002 0.000 0.817 86 L CB -0.891 41.170 42.059 0.005 0.000 1.106 86 L HN -0.582 7.484 8.230 0.003 0.166 0.479 87 P HA -0.300 nan 4.420 nan 0.000 0.219 87 P C 0.890 178.182 177.300 -0.014 0.000 1.161 87 P CA 2.921 66.014 63.100 -0.012 0.000 0.909 87 P CB 0.023 31.718 31.700 -0.010 0.000 0.793 88 R N -6.301 114.192 120.500 -0.012 0.000 2.334 88 R HA 0.003 nan 4.340 nan 0.000 0.220 88 R C 0.379 176.672 176.300 -0.011 0.000 0.917 88 R CA -0.378 55.714 56.100 -0.013 0.000 1.073 88 R CB -0.188 30.103 30.300 -0.016 0.000 1.056 88 R HN 0.058 8.322 8.270 -0.009 0.000 0.506 89 G N -2.132 106.662 108.800 -0.010 0.000 2.159 89 G HA2 -0.244 nan 3.960 nan 0.000 0.256 89 G HA3 -0.244 nan 3.960 nan 0.000 0.256 89 G C -1.858 173.047 174.900 0.008 0.000 0.977 89 G CA 0.218 45.315 45.100 -0.005 0.000 0.652 89 G HN -0.005 8.087 8.290 -0.010 0.192 0.531 90 T N -2.901 111.657 114.554 0.007 0.000 2.661 90 T HA 0.214 nan 4.350 nan 0.000 0.305 90 T C -1.940 172.773 174.700 0.021 0.000 1.441 90 T CA -1.186 60.929 62.100 0.026 0.000 0.999 90 T CB 2.165 71.028 68.868 -0.009 0.000 1.650 90 T HN -0.852 7.335 8.240 0.000 0.053 0.489 91 S N -0.204 115.521 115.700 0.041 0.000 2.672 91 S HA 0.398 nan 4.470 nan 0.000 0.276 91 S C 1.554 176.162 174.600 0.014 0.000 1.207 91 S CA -1.151 57.068 58.200 0.031 0.000 1.002 91 S CB 1.538 64.769 63.200 0.051 0.000 0.998 91 S HN 0.391 8.743 8.310 0.069 0.000 0.542 92 S N 3.192 118.898 115.700 0.010 0.000 2.383 92 S HA -0.252 nan 4.470 nan 0.000 0.227 92 S C 1.630 176.234 174.600 0.007 0.000 1.026 92 S CA 3.135 61.337 58.200 0.002 0.000 0.981 92 S CB -0.349 62.853 63.200 0.003 0.000 0.818 92 S HN 0.628 8.945 8.310 0.012 0.000 0.472 93 A N 1.350 124.182 122.820 0.021 0.000 1.933 93 A HA -0.159 nan 4.320 nan 0.000 0.218 93 A C 1.680 179.286 177.584 0.037 0.000 1.175 93 A CA 2.653 54.707 52.037 0.029 0.000 0.628 93 A CB -1.008 18.016 19.000 0.039 0.000 0.814 93 A HN 0.118 8.282 8.150 0.024 0.000 0.444 94 A N -1.390 121.459 122.820 0.048 0.000 1.898 94 A HA -0.278 nan 4.320 nan 0.000 0.216 94 A C 1.954 179.501 177.584 -0.062 0.000 1.181 94 A CA 2.824 54.878 52.037 0.028 0.000 0.620 94 A CB -0.696 18.325 19.000 0.035 0.000 0.819 94 A HN -0.581 7.602 8.150 0.055 0.000 0.442 95 I N -1.283 119.252 120.570 -0.058 0.000 2.226 95 I HA -0.591 nan 4.170 nan 0.000 0.245 95 I C 1.745 177.844 176.117 -0.029 0.000 1.100 95 I CA 4.074 65.336 61.300 -0.063 0.000 1.374 95 I CB -0.271 37.699 38.000 -0.050 0.000 1.057 95 I HN -0.606 7.581 8.210 -0.039 0.000 0.413 96 R N -0.676 119.818 120.500 -0.010 0.000 2.105 96 R HA -0.450 nan 4.340 nan 0.000 0.239 96 R C 1.899 178.209 176.300 0.015 0.000 1.135 96 R CA 3.941 60.044 56.100 0.005 0.000 0.967 96 R CB -0.354 29.951 30.300 0.009 0.000 0.861 96 R HN -0.126 8.139 8.270 -0.009 0.000 0.442 97 E N -0.417 119.792 120.200 0.016 0.000 2.051 97 E HA -0.299 nan 4.350 nan 0.000 0.192 97 E C 2.245 178.859 176.600 0.024 0.000 0.991 97 E CA 2.780 59.195 56.400 0.025 0.000 0.799 97 E CB -0.465 29.261 29.700 0.043 0.000 0.748 97 E HN -0.442 7.828 8.360 0.012 0.097 0.449 98 M N -0.446 119.161 119.600 0.010 0.000 2.200 98 M HA -0.236 nan 4.480 nan 0.000 0.265 98 M C 2.042 178.444 176.300 0.170 0.000 1.066 98 M CA 3.739 59.074 55.300 0.058 0.000 1.127 98 M CB 0.300 32.909 32.600 0.015 0.000 1.379 98 M HN -0.412 7.864 8.290 -0.022 0.000 0.420 99 L N -4.665 116.622 121.223 0.107 0.000 2.141 99 L HA -0.093 nan 4.340 nan 0.000 0.209 99 L C 2.353 179.304 176.870 0.135 0.000 1.094 99 L CA 2.293 57.214 54.840 0.135 0.000 0.763 99 L CB -2.654 39.430 42.059 0.042 0.000 0.908 99 L HN 0.418 8.675 8.230 0.046 0.000 0.437 100 G N -0.292 108.554 108.800 0.077 0.000 2.432 100 G HA2 -0.333 nan 3.960 nan 0.000 0.219 100 G HA3 -0.333 nan 3.960 nan 0.000 0.219 100 G C 1.279 176.205 174.900 0.043 0.000 1.135 100 G CA 2.219 47.351 45.100 0.053 0.000 0.767 100 G HN 0.090 8.320 8.290 0.059 0.096 0.550 101 L N 0.887 122.125 121.223 0.026 0.000 2.109 101 L HA -0.289 nan 4.340 nan 0.000 0.207 101 L C 1.943 178.743 176.870 -0.117 0.000 1.086 101 L CA 2.505 57.307 54.840 -0.064 0.000 0.760 101 L CB -0.142 41.835 42.059 -0.136 0.000 0.910 101 L HN -0.589 7.560 8.230 0.047 0.110 0.437 102 F N -0.543 119.402 119.950 -0.009 0.000 2.186 102 F HA -0.449 nan 4.527 nan 0.000 0.299 102 F C 2.271 178.076 175.800 0.008 0.000 1.090 102 F CA 4.869 62.867 58.000 -0.003 0.000 1.307 102 F CB -0.327 38.662 39.000 -0.019 0.000 1.019 102 F HN -0.385 7.967 8.300 0.221 0.080 0.489 103 Q N -1.289 118.609 119.800 0.164 0.000 2.119 103 Q HA -0.389 nan 4.340 nan 0.000 0.201 103 Q C 2.554 178.592 176.000 0.064 0.000 0.972 103 Q CA 3.590 59.453 55.803 0.100 0.000 0.847 103 Q CB -0.253 28.529 28.738 0.074 0.000 0.903 103 Q HN 0.295 8.667 8.270 0.171 0.000 0.433 104 Q N -0.260 119.564 119.800 0.040 0.000 2.119 104 Q HA -0.325 nan 4.340 nan 0.000 0.201 104 Q C 2.337 178.361 176.000 0.039 0.000 0.972 104 Q CA 2.938 58.759 55.803 0.029 0.000 0.847 104 Q CB -0.202 28.541 28.738 0.008 0.000 0.903 104 Q HN -0.031 8.190 8.270 0.035 0.070 0.433 105 A N -0.370 122.464 122.820 0.022 0.000 1.902 105 A HA -0.335 nan 4.320 nan 0.000 0.217 105 A C 1.970 179.588 177.584 0.056 0.000 1.181 105 A CA 3.106 55.166 52.037 0.037 0.000 0.623 105 A CB -0.795 18.186 19.000 -0.032 0.000 0.818 105 A HN 0.272 8.416 8.150 -0.011 0.000 0.443 106 N N -3.705 115.036 118.700 0.068 0.000 2.244 106 N HA -0.234 nan 4.740 nan 0.000 0.183 106 N C 1.954 177.494 175.510 0.050 0.000 1.016 106 N CA 2.815 55.905 53.050 0.066 0.000 0.866 106 N CB 0.327 38.864 38.487 0.083 0.000 0.980 106 N HN -0.204 8.224 8.380 0.079 0.000 0.430 107 T N 1.226 115.810 114.554 0.050 0.000 2.770 107 T HA -0.115 nan 4.350 nan 0.000 0.258 107 T C 1.283 176.011 174.700 0.047 0.000 1.039 107 T CA 2.722 64.848 62.100 0.042 0.000 1.143 107 T CB 0.017 68.908 68.868 0.039 0.000 0.866 107 T HN -0.299 7.972 8.240 0.053 0.000 0.428 108 K N 0.150 120.589 120.400 0.064 0.000 2.063 108 K HA -0.205 nan 4.320 nan 0.000 0.208 108 K C -0.229 176.421 176.600 0.082 0.000 1.048 108 K CA 2.766 59.107 56.287 0.090 0.000 0.928 108 K CB 1.017 33.602 32.500 0.142 0.000 0.713 108 K HN -0.060 8.228 8.250 0.064 0.000 0.442 109 c N -1.687 116.948 118.600 0.058 0.000 3.445 109 c HA 0.496 nan 4.570 nan 0.000 0.213 109 c C -1.346 172.738 174.090 -0.010 0.000 1.319 109 c CA -2.878 53.452 56.329 0.002 0.000 1.402 109 c CB -1.068 41.407 42.510 -0.057 0.000 1.819 109 c HN -0.178 8.089 8.230 0.062 0.000 0.491 110 P HA -0.104 nan 4.420 nan 0.000 0.225 110 P C -0.429 176.864 177.300 -0.012 0.000 1.148 110 P CA 2.070 65.171 63.100 0.003 0.000 0.779 110 P CB -0.050 31.655 31.700 0.008 0.000 0.780 111 D N -2.526 117.854 120.400 -0.033 0.000 2.349 111 D HA 0.006 nan 4.640 nan 0.000 0.214 111 D C -0.888 175.372 176.300 -0.066 0.000 1.063 111 D CA -0.300 53.674 54.000 -0.043 0.000 0.847 111 D CB -0.639 40.132 40.800 -0.048 0.000 0.933 111 D HN 0.084 8.393 8.370 -0.041 0.036 0.513 112 A N 0.366 123.138 122.820 -0.081 0.000 2.407 112 A HA 0.157 nan 4.320 nan 0.000 0.248 112 A C -0.264 177.276 177.584 -0.073 0.000 1.082 112 A CA 0.237 52.204 52.037 -0.116 0.000 0.785 112 A CB 0.636 19.548 19.000 -0.148 0.000 1.020 112 A HN -0.647 7.403 8.150 -0.066 0.060 0.489 113 T N 3.388 117.884 114.554 -0.095 0.000 2.869 113 T HA 0.390 nan 4.350 nan 0.000 0.295 113 T C -0.562 174.124 174.700 -0.023 0.000 0.987 113 T CA 0.980 63.047 62.100 -0.055 0.000 1.109 113 T CB 0.276 69.091 68.868 -0.089 0.000 0.932 113 T HN 0.085 8.240 8.240 -0.142 0.000 0.518 114 L N 4.722 125.979 121.223 0.056 0.000 2.334 114 L HA 1.034 nan 4.340 nan 0.000 0.275 114 L C -1.355 175.620 176.870 0.175 0.000 1.036 114 L CA -1.060 53.853 54.840 0.122 0.000 0.807 114 L CB 1.563 43.751 42.059 0.215 0.000 1.231 114 L HN 0.109 8.382 8.230 0.071 0.000 0.438 115 I N -5.650 115.067 120.570 0.245 0.000 3.095 115 I HA 0.988 nan 4.170 nan 0.000 0.310 115 I C -2.329 174.049 176.117 0.434 0.000 1.196 115 I CA -1.828 59.675 61.300 0.339 0.000 0.985 115 I CB 4.015 42.226 38.000 0.351 0.000 1.250 115 I HN 0.655 9.006 8.210 0.236 0.000 0.446 116 A N -0.835 122.248 122.820 0.437 0.000 2.599 116 A HA 0.904 nan 4.320 nan 0.000 0.290 116 A C -2.319 175.454 177.584 0.314 0.000 1.101 116 A CA -0.874 51.313 52.037 0.249 0.000 0.674 116 A CB 3.484 22.633 19.000 0.247 0.000 1.277 116 A HN 0.323 8.724 8.150 0.418 0.000 0.419 117 G N -3.709 105.183 108.800 0.154 0.000 2.576 117 G HA2 0.646 nan 3.960 nan 0.000 0.290 117 G HA3 0.646 nan 3.960 nan 0.000 0.290 117 G C -2.781 172.109 174.900 -0.017 0.000 1.442 117 G CA 0.208 45.475 45.100 0.278 0.000 0.792 117 G HN -0.261 8.010 8.290 -0.032 0.000 0.491 118 G N -2.934 105.875 108.800 0.016 0.000 2.667 118 G HA2 0.586 nan 3.960 nan 0.000 0.294 118 G HA3 0.586 nan 3.960 nan 0.000 0.294 118 G C -3.522 171.492 174.900 0.191 0.000 1.467 118 G CA 0.263 45.242 45.100 -0.202 0.000 0.852 118 G HN -0.220 8.182 8.290 0.187 0.000 0.521 119 Y N 3.315 123.622 120.300 0.012 0.000 2.376 119 Y HA 0.676 nan 4.550 nan 0.000 0.340 119 Y C -1.162 174.808 175.900 0.117 0.000 0.965 119 Y CA -3.344 54.846 58.100 0.151 0.000 1.078 119 Y CB 2.572 41.111 38.460 0.133 0.000 1.193 119 Y HN -0.131 8.145 8.280 -0.008 0.000 0.452 120 S N 6.729 122.359 115.700 -0.116 0.000 4.114 120 S HA -0.619 nan 4.470 nan 0.000 0.618 120 S C 0.924 175.517 174.600 -0.012 0.000 1.937 120 S CA 2.994 61.110 58.200 -0.140 0.000 4.228 120 S CB -0.591 62.236 63.200 -0.622 0.000 0.216 120 S HN 0.714 9.130 8.310 0.177 0.000 0.528 121 Q N 3.568 123.356 119.800 -0.020 0.000 2.135 121 Q HA -0.259 nan 4.340 nan 0.000 0.204 121 Q C 1.920 177.939 176.000 0.031 0.000 0.981 121 Q CA 2.833 58.664 55.803 0.048 0.000 0.856 121 Q CB -0.195 28.609 28.738 0.109 0.000 0.902 121 Q HN 0.635 8.864 8.270 -0.068 0.000 0.425 122 G N -3.028 105.787 108.800 0.025 0.000 2.443 122 G HA2 -0.243 nan 3.960 nan 0.000 0.219 122 G HA3 -0.243 nan 3.960 nan 0.000 0.219 122 G C 0.300 175.134 174.900 -0.110 0.000 1.131 122 G CA 1.332 46.379 45.100 -0.089 0.000 0.775 122 G HN 0.112 8.424 8.290 0.038 0.001 0.547 123 A N 1.786 124.601 122.820 -0.008 0.000 1.929 123 A HA -0.090 nan 4.320 nan 0.000 0.216 123 A C 1.584 179.200 177.584 0.054 0.000 1.176 123 A CA 2.703 54.744 52.037 0.005 0.000 0.628 123 A CB -0.687 18.386 19.000 0.122 0.000 0.816 123 A HN -0.262 7.672 8.150 0.031 0.234 0.444 124 A N -0.650 122.243 122.820 0.122 0.000 1.898 124 A HA -0.221 nan 4.320 nan 0.000 0.216 124 A C 1.705 179.288 177.584 -0.002 0.000 1.181 124 A CA 2.872 54.981 52.037 0.120 0.000 0.620 124 A CB -0.664 18.373 19.000 0.063 0.000 0.819 124 A HN -0.522 7.689 8.150 0.102 0.000 0.442 125 L N -1.019 120.148 121.223 -0.093 0.000 2.017 125 L HA -0.371 nan 4.340 nan 0.000 0.208 125 L C 1.639 178.410 176.870 -0.165 0.000 1.073 125 L CA 2.612 57.343 54.840 -0.182 0.000 0.745 125 L CB -0.871 40.955 42.059 -0.389 0.000 0.894 125 L HN 0.090 8.265 8.230 -0.093 0.000 0.432 126 A N -1.490 121.230 122.820 -0.167 0.000 1.883 126 A HA -0.453 nan 4.320 nan 0.000 0.217 126 A C 1.854 179.328 177.584 -0.184 0.000 1.186 126 A CA 3.284 55.220 52.037 -0.169 0.000 0.624 126 A CB -1.072 17.824 19.000 -0.173 0.000 0.822 126 A HN 0.109 8.156 8.150 -0.173 0.000 0.444 127 A N -2.730 120.007 122.820 -0.139 0.000 1.930 127 A HA -0.265 nan 4.320 nan 0.000 0.217 127 A C 1.912 179.449 177.584 -0.079 0.000 1.175 127 A CA 2.769 54.744 52.037 -0.103 0.000 0.627 127 A CB -0.637 18.396 19.000 0.054 0.000 0.815 127 A HN -0.051 8.037 8.150 -0.104 0.000 0.443 128 A N -2.100 120.683 122.820 -0.062 0.000 1.930 128 A HA -0.270 nan 4.320 nan 0.000 0.217 128 A C 1.465 178.994 177.584 -0.093 0.000 1.175 128 A CA 2.999 55.001 52.037 -0.059 0.000 0.627 128 A CB -0.648 18.321 19.000 -0.051 0.000 0.815 128 A HN 0.038 8.154 8.150 -0.056 0.000 0.443 129 C N -1.487 117.736 119.300 -0.128 0.000 2.446 129 C HA -0.292 nan 4.460 nan 0.000 0.277 129 C C 1.757 176.612 174.990 -0.224 0.000 1.275 129 C CA 3.019 61.945 59.018 -0.154 0.000 1.727 129 C CB -1.355 26.296 27.740 -0.148 0.000 2.010 129 C HN -0.133 8.018 8.230 -0.132 0.000 0.486 130 I N 0.731 121.135 120.570 -0.277 0.000 2.226 130 I HA -0.604 nan 4.170 nan 0.000 0.245 130 I C 1.534 177.543 176.117 -0.181 0.000 1.100 130 I CA 4.213 65.319 61.300 -0.323 0.000 1.374 130 I CB -0.217 37.529 38.000 -0.423 0.000 1.057 130 I HN 0.054 8.110 8.210 -0.257 0.000 0.413 131 E N 0.050 120.178 120.200 -0.120 0.000 2.118 131 E HA -0.416 nan 4.350 nan 0.000 0.195 131 E C 2.186 178.751 176.600 -0.059 0.000 0.992 131 E CA 3.412 59.776 56.400 -0.061 0.000 0.804 131 E CB -0.173 29.504 29.700 -0.038 0.000 0.741 131 E HN -0.253 8.031 8.360 -0.126 0.000 0.458 132 D N -2.025 118.330 120.400 -0.075 0.000 2.354 132 D HA -0.047 nan 4.640 nan 0.000 0.209 132 D C 0.600 176.861 176.300 -0.064 0.000 1.015 132 D CA 0.765 54.730 54.000 -0.058 0.000 0.867 132 D CB 0.302 41.071 40.800 -0.052 0.000 0.933 132 D HN -0.685 7.512 8.370 -0.095 0.116 0.520 133 L N 0.724 121.886 121.223 -0.101 0.000 2.483 133 L HA -0.121 nan 4.340 nan 0.000 0.276 133 L C -0.336 176.500 176.870 -0.057 0.000 1.213 133 L CA -0.181 54.598 54.840 -0.103 0.000 0.843 133 L CB 0.865 42.807 42.059 -0.194 0.000 1.107 133 L HN -0.569 7.421 8.230 -0.131 0.162 0.487 134 D N 2.461 122.841 120.400 -0.034 0.000 2.488 134 D HA -0.093 nan 4.640 nan 0.000 0.238 134 D C 1.332 177.624 176.300 -0.013 0.000 1.138 134 D CA 0.872 54.864 54.000 -0.014 0.000 0.873 134 D CB 1.337 42.138 40.800 0.001 0.000 1.183 134 D HN -0.018 8.334 8.370 -0.030 0.000 0.458 135 S N 6.535 122.232 115.700 -0.004 0.000 2.399 135 S HA -0.277 nan 4.470 nan 0.000 0.231 135 S C 1.616 176.224 174.600 0.013 0.000 1.022 135 S CA 3.417 61.620 58.200 0.005 0.000 0.983 135 S CB -0.107 63.097 63.200 0.007 0.000 0.803 135 S HN 0.413 8.721 8.310 -0.003 0.000 0.480 136 A N 1.647 124.475 122.820 0.014 0.000 1.972 136 A HA -0.173 nan 4.320 nan 0.000 0.219 136 A C 1.521 179.124 177.584 0.031 0.000 1.169 136 A CA 2.619 54.669 52.037 0.020 0.000 0.635 136 A CB -0.748 18.263 19.000 0.019 0.000 0.810 136 A HN -0.117 8.258 8.150 0.010 -0.218 0.446 137 I N -2.764 117.824 120.570 0.030 0.000 2.339 137 I HA -0.333 nan 4.170 nan 0.000 0.245 137 I C 2.149 178.286 176.117 0.033 0.000 1.096 137 I CA 2.650 63.981 61.300 0.052 0.000 1.408 137 I CB 0.072 38.109 38.000 0.063 0.000 1.092 137 I HN -0.665 7.663 8.210 0.019 -0.107 0.423 138 R N 0.779 121.271 120.500 -0.013 0.000 2.117 138 R HA -0.411 nan 4.340 nan 0.000 0.243 138 R C 2.341 178.699 176.300 0.096 0.000 1.143 138 R CA 3.820 59.912 56.100 -0.014 0.000 0.968 138 R CB -0.214 30.083 30.300 -0.005 0.000 0.863 138 R HN 0.067 8.324 8.270 -0.022 0.000 0.444 139 D N -1.573 118.871 120.400 0.073 0.000 2.348 139 D HA -0.066 nan 4.640 nan 0.000 0.216 139 D C 1.310 177.653 176.300 0.071 0.000 0.970 139 D CA 2.378 56.419 54.000 0.068 0.000 0.889 139 D CB -0.736 40.083 40.800 0.032 0.000 0.912 139 D HN 0.076 8.468 8.370 0.047 0.007 0.524 140 K N -1.170 119.280 120.400 0.083 0.000 2.418 140 K HA -0.052 nan 4.320 nan 0.000 0.195 140 K C -0.227 176.448 176.600 0.125 0.000 1.035 140 K CA 0.514 56.852 56.287 0.086 0.000 1.003 140 K CB 0.544 33.095 32.500 0.085 0.000 0.793 140 K HN -0.435 7.700 8.250 0.081 0.163 0.494 141 I N 0.753 121.429 120.570 0.177 0.000 2.329 141 I HA -0.112 nan 4.170 nan 0.000 0.295 141 I C 0.178 176.444 176.117 0.248 0.000 1.109 141 I CA -0.046 61.392 61.300 0.231 0.000 1.297 141 I CB -0.712 37.412 38.000 0.207 0.000 1.433 141 I HN -0.345 7.805 8.210 0.173 0.164 0.509 142 A N 9.140 132.057 122.820 0.162 0.000 2.066 142 A HA -0.017 nan 4.320 nan 0.000 0.218 142 A C -0.618 177.036 177.584 0.117 0.000 1.157 142 A CA 1.495 53.589 52.037 0.094 0.000 0.670 142 A CB 0.387 19.407 19.000 0.032 0.000 0.804 142 A HN 0.599 8.834 8.150 0.141 0.000 0.453 143 G N -5.492 103.441 108.800 0.222 0.000 2.667 143 G HA2 0.107 nan 3.960 nan 0.000 0.294 143 G HA3 0.107 nan 3.960 nan 0.000 0.294 143 G C -2.702 172.432 174.900 0.390 0.000 1.467 143 G CA -0.096 45.181 45.100 0.294 0.000 0.852 143 G HN -0.855 7.561 8.290 0.246 0.021 0.521 144 T N 2.558 117.389 114.554 0.461 0.000 2.916 144 T HA 0.798 nan 4.350 nan 0.000 0.298 144 T C -1.534 173.303 174.700 0.229 0.000 1.031 144 T CA -0.471 61.795 62.100 0.278 0.000 0.993 144 T CB 3.005 71.904 68.868 0.051 0.000 1.045 144 T HN 0.336 8.931 8.240 0.592 0.000 0.454 145 V N 0.295 120.315 119.914 0.176 0.000 2.555 145 V HA 1.122 nan 4.120 nan 0.000 0.302 145 V C -2.123 173.881 176.094 -0.151 0.000 1.038 145 V CA -2.694 59.599 62.300 -0.012 0.000 0.887 145 V CB 1.720 33.587 31.823 0.072 0.000 0.991 145 V HN 0.447 8.793 8.190 0.259 0.000 0.434 146 L N 2.619 123.657 121.223 -0.309 0.000 2.381 146 L HA 0.809 nan 4.340 nan 0.000 0.274 146 L C -1.358 175.361 176.870 -0.252 0.000 0.988 146 L CA -1.144 53.537 54.840 -0.265 0.000 0.824 146 L CB 3.000 44.790 42.059 -0.449 0.000 1.263 146 L HN 0.312 8.344 8.230 -0.330 0.000 0.410 147 F N 0.312 120.294 119.950 0.053 0.000 2.469 147 F HA 0.582 nan 4.527 nan 0.000 0.332 147 F C 0.445 176.162 175.800 -0.138 0.000 1.103 147 F CA -1.708 56.175 58.000 -0.195 0.000 0.979 147 F CB 1.726 40.477 39.000 -0.416 0.000 1.137 147 F HN 0.605 9.095 8.300 0.316 0.000 0.463 148 G N 2.742 111.477 108.800 -0.108 0.000 2.366 148 G HA2 -0.538 nan 3.960 nan 0.000 0.299 148 G HA3 -0.538 nan 3.960 nan 0.000 0.299 148 G C -1.052 174.073 174.900 0.375 0.000 1.020 148 G CA 0.697 46.001 45.100 0.340 0.000 1.026 148 G HN 0.612 8.688 8.290 -0.356 0.000 0.512 149 Y N 1.366 121.745 120.300 0.131 0.000 2.697 149 Y HA -0.136 nan 4.550 nan 0.000 0.349 149 Y C 0.292 176.231 175.900 0.065 0.000 1.120 149 Y CA -2.267 55.878 58.100 0.074 0.000 1.468 149 Y CB -0.010 38.468 38.460 0.031 0.000 1.182 149 Y HN -0.756 7.739 8.280 0.358 0.000 0.525 150 T N 4.197 118.808 114.554 0.094 0.000 3.007 150 T HA -0.186 nan 4.350 nan 0.000 0.270 150 T C 0.115 174.679 174.700 -0.226 0.000 1.107 150 T CA 1.786 63.853 62.100 -0.055 0.000 1.118 150 T CB -0.415 68.446 68.868 -0.012 0.000 0.889 150 T HN 0.085 8.456 8.240 0.219 0.000 0.506 151 K N -1.827 118.259 120.400 -0.522 0.000 2.498 151 K HA 0.250 nan 4.320 nan 0.000 0.207 151 K C -0.164 175.904 176.600 -0.886 0.000 1.033 151 K CA -1.343 54.589 56.287 -0.592 0.000 1.138 151 K CB -1.012 31.243 32.500 -0.409 0.000 0.860 151 K HN -0.349 7.518 8.250 -0.585 0.031 0.490 152 N N 1.602 119.784 118.700 -0.863 0.000 2.069 152 N HA -0.325 nan 4.740 nan 0.000 0.191 152 N C 0.909 176.291 175.510 -0.214 0.000 1.031 152 N CA 4.081 56.840 53.050 -0.485 0.000 0.852 152 N CB 0.007 38.417 38.487 -0.129 0.000 1.018 152 N HN -0.352 7.487 8.380 -0.648 0.152 0.423 153 L N -1.056 120.071 121.223 -0.160 0.000 2.027 153 L HA -0.282 nan 4.340 nan 0.000 0.206 153 L C 1.668 178.485 176.870 -0.089 0.000 1.074 153 L CA 3.505 58.291 54.840 -0.089 0.000 0.745 153 L CB -0.397 41.624 42.059 -0.064 0.000 0.898 153 L HN 0.129 8.259 8.230 -0.167 0.000 0.433 154 Q N -1.636 118.093 119.800 -0.119 0.000 2.170 154 Q HA -0.340 nan 4.340 nan 0.000 0.203 154 Q C 1.393 177.349 176.000 -0.072 0.000 0.976 154 Q CA 3.119 58.868 55.803 -0.090 0.000 0.858 154 Q CB -0.421 28.258 28.738 -0.099 0.000 0.907 154 Q HN 0.241 8.417 8.270 -0.157 0.000 0.433 155 N N -3.505 115.138 118.700 -0.095 0.000 2.270 155 N HA 0.129 nan 4.740 nan 0.000 0.198 155 N C -1.334 174.180 175.510 0.006 0.000 1.117 155 N CA -0.391 52.643 53.050 -0.027 0.000 0.845 155 N CB 0.370 38.867 38.487 0.017 0.000 0.980 155 N HN -0.294 7.971 8.380 -0.173 0.011 0.486 156 R N -2.957 117.533 120.500 -0.015 0.000 3.416 156 R HA -0.391 nan 4.340 nan 0.000 0.263 156 R C 0.248 176.571 176.300 0.038 0.000 1.053 156 R CA 0.313 56.416 56.100 0.005 0.000 0.705 156 R CB -3.057 27.247 30.300 0.007 0.000 1.124 156 R HN 0.117 8.163 8.270 -0.045 0.197 0.444 157 G N -4.404 104.437 108.800 0.069 0.000 2.153 157 G HA2 -0.424 nan 3.960 nan 0.000 0.252 157 G HA3 -0.424 nan 3.960 nan 0.000 0.252 157 G C -0.552 174.446 174.900 0.164 0.000 0.994 157 G CA 0.433 45.615 45.100 0.137 0.000 0.698 157 G HN 0.427 8.733 8.290 0.027 0.000 0.521 158 R N -1.661 118.947 120.500 0.179 0.000 2.902 158 R HA 0.303 nan 4.340 nan 0.000 0.258 158 R C -1.435 174.979 176.300 0.189 0.000 1.071 158 R CA -2.542 53.642 56.100 0.140 0.000 1.024 158 R CB 2.527 32.882 30.300 0.091 0.000 1.184 158 R HN -0.559 7.685 8.270 0.175 0.131 0.492 159 I N 2.414 123.064 120.570 0.133 0.000 2.354 159 I HA 0.299 nan 4.170 nan 0.000 0.292 159 I C -1.753 174.430 176.117 0.110 0.000 0.989 159 I CA -3.500 57.861 61.300 0.102 0.000 1.188 159 I CB 1.165 39.172 38.000 0.012 0.000 1.342 159 I HN 0.256 8.550 8.210 0.140 0.000 0.457 160 P HA -0.132 nan 4.420 nan 0.000 0.262 160 P C -1.505 175.834 177.300 0.066 0.000 1.182 160 P CA 0.902 64.037 63.100 0.058 0.000 0.761 160 P CB 0.158 31.878 31.700 0.034 0.000 0.795 161 N N -3.183 115.557 118.700 0.066 0.000 2.800 161 N HA -0.459 nan 4.740 nan 0.000 0.250 161 N C -2.129 173.460 175.510 0.133 0.000 1.078 161 N CA 1.294 54.385 53.050 0.068 0.000 0.804 161 N CB -1.363 37.151 38.487 0.045 0.000 1.135 161 N HN 0.275 8.686 8.380 0.053 0.000 0.565 162 Y N 0.377 120.666 120.300 -0.019 0.000 2.442 162 Y HA 0.264 nan 4.550 nan 0.000 0.344 162 Y C -3.065 172.831 175.900 -0.007 0.000 0.976 162 Y CA -2.701 55.387 58.100 -0.020 0.000 1.040 162 Y CB 2.862 41.302 38.460 -0.033 0.000 1.228 162 Y HN -0.741 7.613 8.280 0.172 0.029 0.451 163 P HA 0.013 nan 4.420 nan 0.000 0.268 163 P C -0.341 176.851 177.300 -0.181 0.000 1.205 163 P CA -0.212 62.727 63.100 -0.269 0.000 0.771 163 P CB 0.983 32.507 31.700 -0.294 0.000 0.858 164 A N 3.997 126.776 122.820 -0.068 0.000 1.972 164 A HA -0.239 nan 4.320 nan 0.000 0.219 164 A C 1.864 179.446 177.584 -0.003 0.000 1.169 164 A CA 2.766 54.792 52.037 -0.019 0.000 0.635 164 A CB -0.674 18.320 19.000 -0.011 0.000 0.810 164 A HN 0.428 8.544 8.150 -0.058 0.000 0.446 165 D N -4.964 115.426 120.400 -0.017 0.000 2.348 165 D HA -0.214 nan 4.640 nan 0.000 0.216 165 D C 1.043 177.412 176.300 0.114 0.000 0.970 165 D CA 2.196 56.219 54.000 0.038 0.000 0.889 165 D CB -0.778 40.024 40.800 0.002 0.000 0.912 165 D HN 0.445 8.787 8.370 -0.047 0.000 0.524 166 R N -2.770 117.753 120.500 0.038 0.000 2.393 166 R HA 0.246 nan 4.340 nan 0.000 0.244 166 R C -0.894 175.653 176.300 0.411 0.000 0.920 166 R CA -0.495 55.692 56.100 0.144 0.000 1.076 166 R CB 0.603 30.808 30.300 -0.159 0.000 1.119 166 R HN -0.658 7.405 8.270 -0.082 0.158 0.524 167 T N 1.449 116.166 114.554 0.273 0.000 2.824 167 T HA 0.488 nan 4.350 nan 0.000 0.280 167 T C -1.495 173.082 174.700 -0.206 0.000 0.995 167 T CA -0.452 61.738 62.100 0.150 0.000 1.009 167 T CB 1.307 70.237 68.868 0.103 0.000 0.955 167 T HN -0.639 7.524 8.240 0.162 0.174 0.452 168 K N 6.124 126.233 120.400 -0.485 0.000 2.471 168 K HA 0.363 nan 4.320 nan 0.000 0.252 168 K C -2.158 174.057 176.600 -0.642 0.000 0.938 168 K CA -1.009 54.782 56.287 -0.827 0.000 0.796 168 K CB 3.416 35.017 32.500 -1.497 0.000 1.161 168 K HN 0.484 8.557 8.250 -0.295 0.000 0.425 169 V N 5.324 124.886 119.914 -0.587 0.000 2.459 169 V HA 0.632 nan 4.120 nan 0.000 0.295 169 V C -0.676 175.108 176.094 -0.517 0.000 1.029 169 V CA -1.019 61.046 62.300 -0.391 0.000 0.874 169 V CB 1.400 33.140 31.823 -0.138 0.000 0.985 169 V HN 0.126 7.945 8.190 -0.619 0.000 0.438 170 F N 6.949 126.807 119.950 -0.155 0.000 2.347 170 F HA 0.314 nan 4.527 nan 0.000 0.366 170 F C -1.620 174.271 175.800 0.151 0.000 1.107 170 F CA -1.523 56.484 58.000 0.012 0.000 1.058 170 F CB 1.856 40.874 39.000 0.030 0.000 1.236 170 F HN 0.861 9.128 8.300 -0.056 0.000 0.456 171 c N 5.468 124.289 118.600 0.368 0.000 2.383 171 c HA 0.327 nan 4.570 nan 0.000 0.330 171 c C -1.060 173.256 174.090 0.376 0.000 1.168 171 c CA -1.533 55.036 56.329 0.399 0.000 1.374 171 c CB 1.132 43.785 42.510 0.238 0.000 2.014 171 c HN 0.648 9.028 8.230 0.251 0.000 0.439 172 N N 6.872 125.840 118.700 0.446 0.000 2.508 172 N HA 0.065 nan 4.740 nan 0.000 0.264 172 N C 0.280 175.882 175.510 0.153 0.000 1.216 172 N CA -0.036 53.141 53.050 0.212 0.000 0.943 172 N CB 1.312 39.813 38.487 0.023 0.000 1.113 172 N HN 0.318 9.116 8.380 0.697 0.000 0.447 173 T N 1.602 116.215 114.554 0.099 0.000 2.867 173 T HA -0.111 nan 4.350 nan 0.000 0.297 173 T C 0.939 175.677 174.700 0.064 0.000 0.989 173 T CA 2.429 64.573 62.100 0.074 0.000 1.159 173 T CB -0.102 68.797 68.868 0.053 0.000 0.928 173 T HN 0.415 8.710 8.240 0.091 0.000 0.538 174 G N 7.104 115.942 108.800 0.064 0.000 2.194 174 G HA2 -0.335 nan 3.960 nan 0.000 0.236 174 G HA3 -0.335 nan 3.960 nan 0.000 0.236 174 G C -1.273 173.673 174.900 0.076 0.000 0.987 174 G CA -0.308 44.825 45.100 0.056 0.000 0.635 174 G HN 0.377 8.706 8.290 0.065 0.000 0.520 175 D N 1.779 122.250 120.400 0.118 0.000 2.393 175 D HA 0.189 nan 4.640 nan 0.000 0.232 175 D C 0.810 177.179 176.300 0.115 0.000 1.192 175 D CA -1.633 52.469 54.000 0.170 0.000 0.882 175 D CB -0.365 40.630 40.800 0.324 0.000 1.038 175 D HN -0.440 7.943 8.370 0.125 0.062 0.499 176 L N 5.126 126.383 121.223 0.055 0.000 2.265 176 L HA -0.306 nan 4.340 nan 0.000 0.215 176 L C 1.382 178.247 176.870 -0.008 0.000 1.117 176 L CA 2.308 57.158 54.840 0.017 0.000 0.782 176 L CB -0.389 41.669 42.059 -0.003 0.000 0.914 176 L HN -0.029 8.233 8.230 0.054 0.000 0.441 177 V N -5.255 114.638 119.914 -0.034 0.000 2.970 177 V HA -0.161 nan 4.120 nan 0.000 0.260 177 V C 1.689 177.780 176.094 -0.004 0.000 1.100 177 V CA 2.493 64.759 62.300 -0.057 0.000 1.122 177 V CB -1.314 30.422 31.823 -0.144 0.000 0.721 177 V HN -0.479 7.856 8.190 -0.044 -0.172 0.483 178 c N -0.908 117.727 118.600 0.058 0.000 2.562 178 c HA 0.003 nan 4.570 nan 0.000 0.266 178 c C 0.915 175.012 174.090 0.012 0.000 1.382 178 c CA 2.072 58.435 56.329 0.057 0.000 1.742 178 c CB -1.441 41.150 42.510 0.135 0.000 1.812 178 c HN -0.015 8.241 8.230 0.093 0.030 0.559 179 T N 0.269 114.826 114.554 0.005 0.000 3.296 179 T HA 0.256 nan 4.350 nan 0.000 0.285 179 T C 0.017 174.704 174.700 -0.021 0.000 1.014 179 T CA 0.004 62.102 62.100 -0.003 0.000 0.920 179 T CB -0.821 68.057 68.868 0.017 0.000 1.143 179 T HN -0.418 7.642 8.240 0.007 0.184 0.522 180 G N 1.024 109.799 108.800 -0.041 0.000 2.141 180 G HA2 -0.376 nan 3.960 nan 0.000 0.242 180 G HA3 -0.376 nan 3.960 nan 0.000 0.242 180 G C -0.965 173.910 174.900 -0.042 0.000 0.982 180 G CA 0.043 45.114 45.100 -0.048 0.000 0.662 180 G HN -0.236 7.954 8.290 -0.050 0.070 0.527 181 S N -0.377 115.299 115.700 -0.040 0.000 2.747 181 S HA 0.312 nan 4.470 nan 0.000 0.300 181 S C 0.051 174.618 174.600 -0.055 0.000 1.121 181 S CA -1.957 56.219 58.200 -0.040 0.000 0.995 181 S CB 1.205 64.388 63.200 -0.030 0.000 1.113 181 S HN -0.490 7.798 8.310 -0.038 0.000 0.547 182 L N 0.754 121.945 121.223 -0.053 0.000 3.014 182 L HA 0.241 nan 4.340 nan 0.000 0.263 182 L C -0.443 176.384 176.870 -0.070 0.000 1.207 182 L CA -0.725 54.075 54.840 -0.068 0.000 1.017 182 L CB 0.580 42.610 42.059 -0.049 0.000 1.360 182 L HN 0.273 8.478 8.230 -0.042 0.000 0.560 183 I N 1.405 121.939 120.570 -0.059 0.000 2.556 183 I HA -0.109 nan 4.170 nan 0.000 0.284 183 I C -0.233 175.843 176.117 -0.069 0.000 1.114 183 I CA -0.389 60.884 61.300 -0.045 0.000 1.418 183 I CB -0.097 37.889 38.000 -0.024 0.000 1.394 183 I HN -0.593 7.520 8.210 -0.052 0.066 0.552 184 V N 7.257 127.144 119.914 -0.045 0.000 2.348 184 V HA 0.086 nan 4.120 nan 0.000 0.270 184 V C -1.017 175.099 176.094 0.036 0.000 1.037 184 V CA -0.271 62.014 62.300 -0.024 0.000 0.872 184 V CB 0.059 31.899 31.823 0.028 0.000 1.002 184 V HN 0.234 8.409 8.190 -0.024 0.000 0.464 185 A N 7.697 130.553 122.820 0.060 0.000 2.313 185 A HA 0.413 nan 4.320 nan 0.000 0.323 185 A C -0.095 177.551 177.584 0.102 0.000 1.133 185 A CA -1.303 50.775 52.037 0.067 0.000 0.847 185 A CB 1.959 20.989 19.000 0.051 0.000 1.308 185 A HN 0.069 8.258 8.150 0.065 0.000 0.475 186 A N -0.674 122.187 122.820 0.070 0.000 1.948 186 A HA -0.164 nan 4.320 nan 0.000 0.220 186 A C -0.537 177.076 177.584 0.049 0.000 1.177 186 A CA 3.899 55.971 52.037 0.058 0.000 0.636 186 A CB -2.280 16.737 19.000 0.028 0.000 0.815 186 A HN 0.732 8.913 8.150 0.051 0.000 0.449 187 P HA -0.179 nan 4.420 nan 0.000 0.222 187 P C 1.228 178.528 177.300 -0.000 0.000 1.147 187 P CA 2.222 65.315 63.100 -0.012 0.000 0.790 187 P CB -0.350 31.360 31.700 0.018 0.000 0.780 188 H N -0.749 118.365 119.070 0.072 0.000 2.491 188 H HA -0.154 nan 4.556 nan 0.000 0.290 188 H C 0.723 176.232 175.328 0.302 0.000 1.050 188 H CA 2.507 58.715 56.048 0.266 0.000 1.309 188 H CB 0.127 30.041 29.762 0.253 0.000 1.392 188 H HN -0.232 8.048 8.280 0.253 0.151 0.554 189 L N -3.147 118.145 121.223 0.115 0.000 2.741 189 L HA 0.095 nan 4.340 nan 0.000 0.237 189 L C -0.487 176.328 176.870 -0.091 0.000 1.178 189 L CA -0.992 53.880 54.840 0.054 0.000 0.973 189 L CB -0.681 41.425 42.059 0.078 0.000 1.255 189 L HN -0.568 7.575 8.230 0.108 0.152 0.498 190 A N -1.469 121.192 122.820 -0.264 0.000 2.793 190 A HA 0.320 nan 4.320 nan 0.000 0.301 190 A C -0.266 177.050 177.584 -0.447 0.000 1.172 190 A CA 0.058 51.912 52.037 -0.306 0.000 0.973 190 A CB -0.006 18.840 19.000 -0.256 0.000 1.164 190 A HN -0.822 7.020 8.150 -0.374 0.083 0.542 191 Y N -2.765 117.437 120.300 -0.163 0.000 2.457 191 Y HA 0.005 nan 4.550 nan 0.000 0.263 191 Y C 1.296 177.016 175.900 -0.301 0.000 1.164 191 Y CA -0.352 57.620 58.100 -0.213 0.000 1.274 191 Y CB -0.092 38.168 38.460 -0.333 0.000 1.097 191 Y HN -0.092 8.002 8.280 -0.212 0.059 0.523 192 G N 1.116 109.817 108.800 -0.164 0.000 2.529 192 G HA2 -0.342 nan 3.960 nan 0.000 0.219 192 G HA3 -0.342 nan 3.960 nan 0.000 0.219 192 G C -1.263 173.560 174.900 -0.128 0.000 1.177 192 G CA 2.586 47.584 45.100 -0.169 0.000 0.773 192 G HN 0.651 8.787 8.290 -0.165 0.055 0.573 193 P HA -0.188 nan 4.420 nan 0.000 0.216 193 P C 1.060 178.326 177.300 -0.057 0.000 1.150 193 P CA 2.728 65.794 63.100 -0.056 0.000 0.837 193 P CB -0.308 31.374 31.700 -0.030 0.000 0.786 194 D N -2.409 117.951 120.400 -0.067 0.000 2.117 194 D HA -0.245 nan 4.640 nan 0.000 0.198 194 D C 1.884 178.091 176.300 -0.154 0.000 0.982 194 D CA 3.115 57.017 54.000 -0.164 0.000 0.828 194 D CB -0.709 39.915 40.800 -0.293 0.000 0.967 194 D HN -0.698 7.649 8.370 -0.039 0.000 0.464 195 A N -0.891 121.837 122.820 -0.155 0.000 2.015 195 A HA -0.214 nan 4.320 nan 0.000 0.219 195 A C 1.125 178.651 177.584 -0.097 0.000 1.163 195 A CA 2.356 54.299 52.037 -0.158 0.000 0.646 195 A CB -0.450 18.309 19.000 -0.400 0.000 0.806 195 A HN -0.152 7.875 8.150 -0.205 0.000 0.448 196 R N -3.669 116.775 120.500 -0.093 0.000 2.153 196 R HA -0.134 nan 4.340 nan 0.000 0.218 196 R C 0.695 176.973 176.300 -0.037 0.000 1.072 196 R CA 1.734 57.794 56.100 -0.066 0.000 0.990 196 R CB 0.446 30.710 30.300 -0.061 0.000 0.889 196 R HN -0.371 7.724 8.270 -0.107 0.111 0.452 197 G N -2.594 106.194 108.800 -0.019 0.000 2.465 197 G HA2 0.404 nan 3.960 nan 0.000 0.178 197 G HA3 0.404 nan 3.960 nan 0.000 0.178 197 G C -1.992 172.941 174.900 0.056 0.000 1.591 197 G CA 0.391 45.499 45.100 0.013 0.000 0.689 197 G HN -0.580 7.582 8.290 -0.033 0.109 0.708 198 P HA -0.149 nan 4.420 nan 0.000 0.216 198 P C 1.065 178.547 177.300 0.303 0.000 1.150 198 P CA 2.430 65.660 63.100 0.216 0.000 0.837 198 P CB -0.232 31.665 31.700 0.328 0.000 0.786 199 A N -2.224 120.691 122.820 0.158 0.000 1.872 199 A HA -0.039 nan 4.320 nan 0.000 0.214 199 A C -0.929 176.798 177.584 0.238 0.000 1.187 199 A CA 4.717 56.903 52.037 0.247 0.000 0.614 199 A CB -2.593 16.477 19.000 0.116 0.000 0.826 199 A HN 0.284 8.420 8.150 -0.024 0.000 0.442 200 P HA -0.228 nan 4.420 nan 0.000 0.217 200 P C 1.580 178.924 177.300 0.073 0.000 1.150 200 P CA 2.667 65.796 63.100 0.048 0.000 0.832 200 P CB -0.575 31.109 31.700 -0.027 0.000 0.787 201 E N -0.594 119.667 120.200 0.102 0.000 2.085 201 E HA -0.374 nan 4.350 nan 0.000 0.194 201 E C 2.008 178.697 176.600 0.147 0.000 0.994 201 E CA 3.241 59.699 56.400 0.097 0.000 0.801 201 E CB -0.183 29.585 29.700 0.112 0.000 0.743 201 E HN -0.105 8.318 8.360 0.106 0.000 0.453 202 F N 0.570 120.574 119.950 0.091 0.000 2.102 202 F HA -0.332 nan 4.527 nan 0.000 0.298 202 F C 1.521 177.375 175.800 0.091 0.000 1.105 202 F CA 3.432 61.487 58.000 0.092 0.000 1.239 202 F CB 0.212 39.285 39.000 0.122 0.000 0.991 202 F HN -0.188 8.344 8.300 0.387 0.000 0.474 203 L N -1.276 120.038 121.223 0.152 0.000 2.042 203 L HA -0.502 nan 4.340 nan 0.000 0.210 203 L C 2.183 179.074 176.870 0.035 0.000 1.076 203 L CA 3.554 58.429 54.840 0.058 0.000 0.749 203 L CB -0.333 41.804 42.059 0.131 0.000 0.893 203 L HN -0.235 8.185 8.230 0.316 0.000 0.432 204 I N -1.495 119.108 120.570 0.056 0.000 2.252 204 I HA -0.613 nan 4.170 nan 0.000 0.245 204 I C 1.698 177.835 176.117 0.033 0.000 1.102 204 I CA 4.577 65.928 61.300 0.084 0.000 1.385 204 I CB -0.324 37.619 38.000 -0.096 0.000 1.064 204 I HN 0.246 8.482 8.210 0.042 0.000 0.414 205 E N 0.387 120.558 120.200 -0.049 0.000 2.077 205 E HA -0.423 nan 4.350 nan 0.000 0.193 205 E C 2.503 179.028 176.600 -0.126 0.000 0.989 205 E CA 3.593 59.945 56.400 -0.079 0.000 0.800 205 E CB -0.204 29.444 29.700 -0.087 0.000 0.746 205 E HN -0.237 8.094 8.360 -0.047 0.000 0.452 206 K N -1.700 118.554 120.400 -0.243 0.000 2.148 206 K HA -0.180 nan 4.320 nan 0.000 0.204 206 K C 2.750 179.297 176.600 -0.088 0.000 1.050 206 K CA 1.997 58.143 56.287 -0.235 0.000 0.942 206 K CB -0.359 31.901 32.500 -0.400 0.000 0.724 206 K HN -0.338 7.713 8.250 -0.332 0.000 0.446 207 V N 0.578 120.482 119.914 -0.016 0.000 2.307 207 V HA -0.387 nan 4.120 nan 0.000 0.245 207 V C 2.014 178.131 176.094 0.039 0.000 1.045 207 V CA 4.501 66.815 62.300 0.023 0.000 1.024 207 V CB -0.642 31.234 31.823 0.088 0.000 0.651 207 V HN 0.143 8.331 8.190 -0.003 0.000 0.449 208 R N -1.821 118.723 120.500 0.072 0.000 2.148 208 R HA -0.304 nan 4.340 nan 0.000 0.227 208 R C 2.240 178.545 176.300 0.008 0.000 1.103 208 R CA 3.088 59.220 56.100 0.054 0.000 0.983 208 R CB -0.464 29.864 30.300 0.046 0.000 0.874 208 R HN 0.306 8.628 8.270 0.086 0.000 0.451 209 A N -0.476 122.334 122.820 -0.017 0.000 1.933 209 A HA -0.175 nan 4.320 nan 0.000 0.218 209 A C 1.442 179.013 177.584 -0.022 0.000 1.175 209 A CA 2.950 54.970 52.037 -0.028 0.000 0.628 209 A CB -0.378 18.591 19.000 -0.050 0.000 0.814 209 A HN -0.058 7.969 8.150 -0.028 0.106 0.444 210 V N -6.676 113.225 119.914 -0.022 0.000 3.125 210 V HA 0.068 nan 4.120 nan 0.000 0.249 210 V C 1.479 177.563 176.094 -0.017 0.000 1.113 210 V CA 1.316 63.603 62.300 -0.020 0.000 1.106 210 V CB 0.079 31.888 31.823 -0.023 0.000 0.768 210 V HN -0.574 7.595 8.190 -0.024 0.007 0.468 211 R N -0.961 119.532 120.500 -0.012 0.000 2.254 211 R HA 0.172 nan 4.340 nan 0.000 0.195 211 R C 0.852 177.151 176.300 -0.000 0.000 0.957 211 R CA 0.007 56.100 56.100 -0.012 0.000 1.024 211 R CB 0.943 31.233 30.300 -0.016 0.000 0.952 211 R HN 0.303 8.569 8.270 -0.007 0.000 0.484 212 G N 0.375 109.179 108.800 0.005 0.000 2.553 212 G HA2 -0.332 nan 3.960 nan 0.000 0.242 212 G HA3 -0.332 nan 3.960 nan 0.000 0.242 212 G C -2.044 172.870 174.900 0.023 0.000 1.277 212 G CA -0.120 44.985 45.100 0.008 0.000 0.910 212 G HN -0.054 8.149 8.290 0.004 0.089 0.576 213 S N 0.000 115.712 115.700 0.020 0.000 2.498 213 S HA 0.000 nan 4.470 nan 0.000 0.327 213 S CA 0.000 58.218 58.200 0.030 0.000 1.107 213 S CB 0.000 63.215 63.200 0.025 0.000 0.593 213 S HN 0.000 8.317 8.310 0.012 0.000 0.517