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 1a9c_1_K DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTS EHHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY CVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.304 177.300 0.006 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.700 31.700 0.001 0.000 0.726 2 S N -1.283 114.421 115.700 0.006 0.000 6.434 2 S HA 0.078 nan 4.470 nan 0.000 0.095 2 S C -1.421 173.188 174.600 0.015 0.000 1.248 2 S CA 0.047 58.254 58.200 0.012 0.000 1.312 2 S CB 0.572 63.778 63.200 0.010 0.000 1.909 2 S HN -0.395 7.917 8.310 0.003 0.000 0.583 3 L N 3.347 124.573 121.223 0.005 0.000 2.326 3 L HA 0.169 nan 4.340 nan 0.000 0.278 3 L C -0.272 176.590 176.870 -0.014 0.000 1.092 3 L CA -0.215 54.625 54.840 -0.000 0.000 0.810 3 L CB 0.812 42.851 42.059 -0.033 0.000 1.153 3 L HN -0.174 8.053 8.230 -0.004 0.000 0.439 4 S N 3.929 119.625 115.700 -0.008 0.000 2.600 4 S HA 0.042 nan 4.470 nan 0.000 0.265 4 S C 0.795 175.368 174.600 -0.046 0.000 1.325 4 S CA -0.379 57.815 58.200 -0.009 0.000 1.002 4 S CB 1.054 64.269 63.200 0.025 0.000 0.921 4 S HN 0.143 8.460 8.310 0.010 0.000 0.554 5 K N 2.701 123.080 120.400 -0.035 0.000 2.074 5 K HA -0.422 nan 4.320 nan 0.000 0.209 5 K C 2.282 178.832 176.600 -0.082 0.000 1.048 5 K CA 3.833 60.092 56.287 -0.048 0.000 0.926 5 K CB -0.390 32.093 32.500 -0.027 0.000 0.713 5 K HN 0.589 8.829 8.250 -0.017 0.000 0.444 6 E N -1.309 118.847 120.200 -0.074 0.000 2.038 6 E HA -0.301 nan 4.350 nan 0.000 0.195 6 E C 1.992 178.373 176.600 -0.365 0.000 1.000 6 E CA 3.142 59.471 56.400 -0.118 0.000 0.803 6 E CB -0.872 28.843 29.700 0.026 0.000 0.750 6 E HN 0.173 8.505 8.360 -0.033 0.008 0.448 7 A N -0.991 121.546 122.820 -0.472 0.000 1.892 7 A HA -0.338 nan 4.320 nan 0.000 0.218 7 A C 2.099 179.427 177.584 -0.427 0.000 1.188 7 A CA 3.000 54.624 52.037 -0.688 0.000 0.631 7 A CB -0.961 17.873 19.000 -0.276 0.000 0.822 7 A HN -0.535 7.460 8.150 -0.258 0.000 0.447 8 A N -1.440 121.227 122.820 -0.255 0.000 1.865 8 A HA -0.335 nan 4.320 nan 0.000 0.217 8 A C 2.033 179.518 177.584 -0.164 0.000 1.191 8 A CA 3.052 54.980 52.037 -0.181 0.000 0.623 8 A CB -0.825 18.108 19.000 -0.111 0.000 0.826 8 A HN -0.073 7.955 8.150 -0.203 0.000 0.444 9 L N -1.694 119.437 121.223 -0.154 0.000 1.970 9 L HA -0.500 nan 4.340 nan 0.000 0.212 9 L C 2.308 179.109 176.870 -0.114 0.000 1.071 9 L CA 3.416 58.187 54.840 -0.116 0.000 0.751 9 L CB -0.406 41.601 42.059 -0.088 0.000 0.889 9 L HN 0.105 8.242 8.230 -0.156 0.000 0.432 10 V N -1.239 118.590 119.914 -0.142 0.000 2.287 10 V HA -0.556 nan 4.120 nan 0.000 0.248 10 V C 1.986 178.086 176.094 0.010 0.000 1.053 10 V CA 4.644 66.926 62.300 -0.029 0.000 1.027 10 V CB -1.096 30.717 31.823 -0.017 0.000 0.646 10 V HN 0.343 8.397 8.190 -0.226 0.000 0.447 11 H N -0.272 118.637 119.070 -0.269 0.000 2.290 11 H HA -0.457 nan 4.556 nan 0.000 0.298 11 H C 1.914 177.131 175.328 -0.185 0.000 1.087 11 H CA 3.885 59.692 56.048 -0.401 0.000 1.291 11 H CB -0.117 29.086 29.762 -0.933 0.000 1.369 11 H HN 0.045 8.185 8.280 -0.233 0.000 0.492 12 E N -0.968 119.032 120.200 -0.333 0.000 2.058 12 E HA -0.487 nan 4.350 nan 0.000 0.194 12 E C 2.306 178.785 176.600 -0.202 0.000 0.997 12 E CA 3.001 59.222 56.400 -0.298 0.000 0.801 12 E CB -0.153 29.450 29.700 -0.163 0.000 0.746 12 E HN -0.084 8.155 8.360 -0.201 0.000 0.450 13 A N -0.079 122.666 122.820 -0.125 0.000 1.892 13 A HA -0.291 nan 4.320 nan 0.000 0.218 13 A C 2.193 179.736 177.584 -0.067 0.000 1.188 13 A CA 3.228 55.220 52.037 -0.074 0.000 0.631 13 A CB -0.787 18.190 19.000 -0.038 0.000 0.822 13 A HN 0.124 8.206 8.150 -0.113 0.000 0.447 14 L N -2.420 118.772 121.223 -0.051 0.000 2.017 14 L HA -0.456 nan 4.340 nan 0.000 0.208 14 L C 2.358 179.192 176.870 -0.060 0.000 1.073 14 L CA 3.222 58.053 54.840 -0.014 0.000 0.745 14 L CB -0.400 41.722 42.059 0.105 0.000 0.894 14 L HN -0.008 8.199 8.230 -0.039 0.000 0.432 15 V N -1.260 118.558 119.914 -0.161 0.000 2.332 15 V HA -0.441 nan 4.120 nan 0.000 0.248 15 V C 2.370 178.404 176.094 -0.099 0.000 1.055 15 V CA 3.606 65.810 62.300 -0.159 0.000 1.038 15 V CB -1.225 30.424 31.823 -0.289 0.000 0.651 15 V HN -0.015 8.018 8.190 -0.261 0.000 0.450 16 A N 0.231 122.991 122.820 -0.100 0.000 1.877 16 A HA -0.235 nan 4.320 nan 0.000 0.216 16 A C 1.555 179.112 177.584 -0.046 0.000 1.186 16 A CA 2.832 54.829 52.037 -0.067 0.000 0.620 16 A CB -0.208 18.753 19.000 -0.065 0.000 0.822 16 A HN 0.331 8.405 8.150 -0.127 0.000 0.443 17 R N -3.076 117.399 120.500 -0.041 0.000 2.299 17 R HA 0.045 nan 4.340 nan 0.000 0.197 17 R C -0.015 176.273 176.300 -0.020 0.000 0.971 17 R CA -0.647 55.437 56.100 -0.027 0.000 1.030 17 R CB -0.122 30.163 30.300 -0.025 0.000 0.932 17 R HN -0.149 8.092 8.270 -0.049 0.000 0.477 18 G N -2.920 105.867 108.800 -0.023 0.000 2.160 18 G HA2 -0.316 nan 3.960 nan 0.000 0.244 18 G HA3 -0.316 nan 3.960 nan 0.000 0.244 18 G C 0.003 174.904 174.900 0.002 0.000 1.022 18 G CA 0.536 45.630 45.100 -0.011 0.000 0.741 18 G HN -0.650 7.426 8.290 -0.034 0.193 0.508 19 L N -1.735 119.490 121.223 0.004 0.000 2.700 19 L HA 0.190 nan 4.340 nan 0.000 0.234 19 L C -0.721 176.182 176.870 0.056 0.000 1.156 19 L CA -0.850 54.001 54.840 0.018 0.000 0.946 19 L CB 0.173 42.230 42.059 -0.003 0.000 1.216 19 L HN -0.106 8.097 8.230 -0.005 0.024 0.493 20 E N -2.203 118.041 120.200 0.073 0.000 2.373 20 E HA -0.003 nan 4.350 nan 0.000 0.263 20 E C -0.076 176.597 176.600 0.122 0.000 1.073 20 E CA -0.361 56.127 56.400 0.146 0.000 0.894 20 E CB 1.152 30.947 29.700 0.158 0.000 1.008 20 E HN -0.525 7.794 8.360 0.042 0.066 0.420 21 T N 5.040 119.684 114.554 0.151 0.000 2.916 21 T HA 0.172 nan 4.350 nan 0.000 0.303 21 T C -1.875 172.862 174.700 0.062 0.000 1.025 21 T CA -0.662 61.488 62.100 0.083 0.000 1.142 21 T CB -0.356 68.548 68.868 0.059 0.000 0.947 21 T HN 0.259 8.632 8.240 0.221 0.000 0.544 22 P HA -0.077 nan 4.420 nan 0.000 0.258 22 P C -1.434 175.869 177.300 0.005 0.000 1.214 22 P CA 0.474 63.581 63.100 0.010 0.000 0.872 22 P CB -0.143 31.548 31.700 -0.014 0.000 0.890 23 L N 2.943 124.182 121.223 0.028 0.000 2.401 23 L HA 0.309 nan 4.340 nan 0.000 0.266 23 L C -0.352 176.531 176.870 0.021 0.000 0.991 23 L CA -0.578 54.276 54.840 0.023 0.000 0.818 23 L CB 2.563 44.654 42.059 0.053 0.000 1.321 23 L HN 0.030 8.287 8.230 0.045 0.000 0.413 24 R N 3.473 123.975 120.500 0.003 0.000 2.474 24 R HA 0.428 nan 4.340 nan 0.000 0.295 24 R C -1.881 174.419 176.300 -0.002 0.000 0.980 24 R CA -2.604 53.493 56.100 -0.004 0.000 0.934 24 R CB 0.302 30.591 30.300 -0.019 0.000 1.101 24 R HN 0.220 8.487 8.270 -0.005 0.000 0.469 25 P HA 0.058 nan 4.420 nan 0.000 0.267 25 P C -1.795 175.493 177.300 -0.020 0.000 1.200 25 P CA -1.194 61.904 63.100 -0.003 0.000 0.772 25 P CB -0.078 31.619 31.700 -0.006 0.000 0.855 26 P HA -0.127 nan 4.420 nan 0.000 0.243 26 P C -0.063 177.208 177.300 -0.048 0.000 1.134 26 P CA 0.341 63.435 63.100 -0.009 0.000 1.109 26 P CB -0.517 31.191 31.700 0.013 0.000 1.140 27 V N 4.323 124.181 119.914 -0.095 0.000 2.311 27 V HA -0.352 nan 4.120 nan 0.000 0.259 27 V C 0.536 176.346 176.094 -0.473 0.000 1.086 27 V CA 2.000 64.145 62.300 -0.259 0.000 1.078 27 V CB -0.417 31.276 31.823 -0.217 0.000 0.668 27 V HN 0.700 8.853 8.190 -0.061 0.000 0.452 28 H N -5.073 114.009 119.070 0.020 0.000 3.046 28 H HA 0.200 nan 4.556 nan 0.000 0.361 28 H C -1.309 174.031 175.328 0.020 0.000 1.235 28 H CA -1.395 54.665 56.048 0.019 0.000 1.146 28 H CB 2.439 32.213 29.762 0.020 0.000 1.859 28 H HN -0.584 7.681 8.280 0.007 0.019 0.548 29 E N 2.766 123.062 120.200 0.161 0.000 1.800 29 E HA -0.121 nan 4.350 nan 0.000 0.262 29 E C -0.864 175.784 176.600 0.080 0.000 1.219 29 E CA 0.356 56.810 56.400 0.090 0.000 1.051 29 E CB -1.014 28.726 29.700 0.066 0.000 1.074 29 E HN 0.316 8.787 8.360 0.184 0.000 0.433 30 M N 3.470 123.119 119.600 0.081 0.000 2.363 30 M HA 0.087 nan 4.480 nan 0.000 0.343 30 M C -0.285 176.047 176.300 0.053 0.000 1.165 30 M CA -0.582 54.759 55.300 0.068 0.000 1.046 30 M CB 1.689 34.337 32.600 0.080 0.000 1.648 30 M HN -0.257 8.062 8.290 0.084 0.021 0.452 31 D N 2.774 123.200 120.400 0.043 0.000 2.339 31 D HA 0.095 nan 4.640 nan 0.000 0.245 31 D C 0.331 176.656 176.300 0.043 0.000 1.115 31 D CA 0.367 54.389 54.000 0.036 0.000 0.917 31 D CB 0.933 41.749 40.800 0.027 0.000 1.192 31 D HN -0.092 8.302 8.370 0.039 0.000 0.428 32 N N 1.666 120.391 118.700 0.042 0.000 2.289 32 N HA -0.365 nan 4.740 nan 0.000 0.184 32 N C 1.850 177.388 175.510 0.046 0.000 1.016 32 N CA 3.309 56.389 53.050 0.049 0.000 0.872 32 N CB -0.197 38.317 38.487 0.046 0.000 0.973 32 N HN 0.566 8.969 8.380 0.037 0.000 0.433 33 E N -1.901 118.319 120.200 0.034 0.000 2.051 33 E HA -0.293 nan 4.350 nan 0.000 0.192 33 E C 2.246 178.864 176.600 0.029 0.000 0.991 33 E CA 4.131 60.546 56.400 0.025 0.000 0.799 33 E CB -0.409 29.300 29.700 0.014 0.000 0.748 33 E HN 0.598 8.953 8.360 0.030 0.023 0.449 34 T N -2.993 111.581 114.554 0.033 0.000 2.857 34 T HA -0.126 nan 4.350 nan 0.000 0.266 34 T C 2.165 176.895 174.700 0.051 0.000 1.048 34 T CA 3.253 65.374 62.100 0.035 0.000 1.139 34 T CB -0.783 68.104 68.868 0.032 0.000 0.874 34 T HN -0.692 7.482 8.240 0.033 0.086 0.455 35 R N 1.733 122.271 120.500 0.063 0.000 2.073 35 R HA -0.391 nan 4.340 nan 0.000 0.234 35 R C 2.203 178.558 176.300 0.092 0.000 1.134 35 R CA 3.822 59.973 56.100 0.085 0.000 0.952 35 R CB -0.217 30.137 30.300 0.090 0.000 0.850 35 R HN 0.028 8.333 8.270 0.058 0.000 0.433 36 K N -0.585 119.862 120.400 0.079 0.000 2.009 36 K HA -0.381 nan 4.320 nan 0.000 0.210 36 K C 2.456 179.098 176.600 0.068 0.000 1.049 36 K CA 3.545 59.877 56.287 0.076 0.000 0.929 36 K CB -0.240 32.294 32.500 0.058 0.000 0.714 36 K HN 0.323 8.506 8.250 0.069 0.108 0.440 37 S N -0.065 115.666 115.700 0.052 0.000 2.383 37 S HA -0.285 nan 4.470 nan 0.000 0.229 37 S C 2.229 176.846 174.600 0.028 0.000 1.030 37 S CA 3.441 61.667 58.200 0.043 0.000 1.002 37 S CB -0.637 62.577 63.200 0.024 0.000 0.829 37 S HN -0.207 8.130 8.310 0.045 0.000 0.467 38 L N 1.635 122.881 121.223 0.037 0.000 2.072 38 L HA -0.287 nan 4.340 nan 0.000 0.205 38 L C 1.946 178.857 176.870 0.067 0.000 1.079 38 L CA 3.012 57.862 54.840 0.017 0.000 0.752 38 L CB -0.380 41.724 42.059 0.075 0.000 0.906 38 L HN -0.261 7.912 8.230 0.053 0.089 0.436 39 I N -0.504 120.151 120.570 0.143 0.000 2.179 39 I HA -0.624 nan 4.170 nan 0.000 0.242 39 I C 1.717 177.896 176.117 0.103 0.000 1.088 39 I CA 4.291 65.704 61.300 0.188 0.000 1.357 39 I CB -0.441 37.661 38.000 0.169 0.000 1.051 39 I HN 0.216 8.501 8.210 0.125 0.000 0.409 40 A N -1.434 121.415 122.820 0.049 0.000 1.940 40 A HA -0.299 nan 4.320 nan 0.000 0.219 40 A C 2.015 179.588 177.584 -0.019 0.000 1.176 40 A CA 3.456 55.498 52.037 0.009 0.000 0.631 40 A CB -1.098 17.946 19.000 0.073 0.000 0.814 40 A HN 0.647 8.834 8.150 0.061 0.000 0.446 41 G N -1.471 107.301 108.800 -0.046 0.000 2.459 41 G HA2 -0.389 nan 3.960 nan 0.000 0.217 41 G HA3 -0.389 nan 3.960 nan 0.000 0.217 41 G C 1.434 176.259 174.900 -0.124 0.000 1.183 41 G CA 2.261 47.287 45.100 -0.123 0.000 0.776 41 G HN -0.157 8.025 8.290 -0.031 0.090 0.552 42 H N 2.497 121.574 119.070 0.012 0.000 2.387 42 H HA -0.192 nan 4.556 nan 0.000 0.299 42 H C 2.642 177.970 175.328 0.000 0.000 1.099 42 H CA 3.444 59.499 56.048 0.012 0.000 1.315 42 H CB -0.186 29.593 29.762 0.029 0.000 1.380 42 H HN -0.214 7.955 8.280 -0.185 0.000 0.513 43 M N -1.141 118.517 119.600 0.098 0.000 2.117 43 M HA -0.271 nan 4.480 nan 0.000 0.262 43 M C 2.409 178.705 176.300 -0.008 0.000 1.065 43 M CA 1.891 57.206 55.300 0.025 0.000 1.114 43 M CB -1.572 31.004 32.600 -0.041 0.000 1.361 43 M HN 0.326 8.604 8.290 0.099 0.072 0.408 44 T N 2.969 117.503 114.554 -0.032 0.000 2.684 44 T HA -0.397 nan 4.350 nan 0.000 0.267 44 T C 2.217 176.906 174.700 -0.018 0.000 1.036 44 T CA 5.258 67.330 62.100 -0.047 0.000 1.148 44 T CB -0.759 68.075 68.868 -0.057 0.000 0.863 44 T HN 0.356 8.575 8.240 -0.036 0.000 0.436 45 E N 1.151 121.354 120.200 0.004 0.000 2.023 45 E HA -0.353 nan 4.350 nan 0.000 0.196 45 E C 2.233 178.848 176.600 0.024 0.000 1.003 45 E CA 3.057 59.469 56.400 0.021 0.000 0.809 45 E CB -0.607 29.125 29.700 0.053 0.000 0.755 45 E HN -0.479 7.882 8.360 0.002 0.000 0.449 46 I N 0.088 120.680 120.570 0.037 0.000 2.151 46 I HA -0.583 nan 4.170 nan 0.000 0.243 46 I C 2.361 178.487 176.117 0.015 0.000 1.080 46 I CA 3.851 65.169 61.300 0.030 0.000 1.339 46 I CB -0.176 37.848 38.000 0.040 0.000 1.039 46 I HN -0.013 8.230 8.210 0.055 0.000 0.409 47 M N -2.178 117.424 119.600 0.003 0.000 2.159 47 M HA -0.519 nan 4.480 nan 0.000 0.263 47 M C 2.294 178.591 176.300 -0.005 0.000 1.063 47 M CA 4.119 59.415 55.300 -0.006 0.000 1.110 47 M CB -0.326 32.259 32.600 -0.025 0.000 1.374 47 M HN 0.082 8.372 8.290 0.001 0.000 0.411 48 Q N -0.447 119.350 119.800 -0.005 0.000 2.119 48 Q HA -0.248 nan 4.340 nan 0.000 0.201 48 Q C 3.256 179.257 176.000 0.002 0.000 0.972 48 Q CA 3.001 58.802 55.803 -0.003 0.000 0.847 48 Q CB -0.017 28.719 28.738 -0.004 0.000 0.903 48 Q HN -0.097 8.082 8.270 -0.005 0.089 0.433 49 L N -0.381 120.847 121.223 0.007 0.000 2.265 49 L HA -0.288 nan 4.340 nan 0.000 0.215 49 L C 1.468 178.343 176.870 0.009 0.000 1.117 49 L CA 2.827 57.672 54.840 0.010 0.000 0.782 49 L CB -0.102 41.965 42.059 0.014 0.000 0.914 49 L HN 0.255 8.417 8.230 0.009 0.074 0.441 50 L N -4.750 116.477 121.223 0.008 0.000 2.591 50 L HA -0.026 nan 4.340 nan 0.000 0.228 50 L C -0.141 176.732 176.870 0.004 0.000 1.133 50 L CA 0.052 54.897 54.840 0.008 0.000 0.880 50 L CB 0.074 42.138 42.059 0.009 0.000 1.033 50 L HN -0.607 7.481 8.230 0.007 0.146 0.450 51 N N -3.673 115.028 118.700 0.002 0.000 2.818 51 N HA -0.330 nan 4.740 nan 0.000 0.250 51 N C -0.547 174.962 175.510 -0.002 0.000 1.108 51 N CA 1.154 54.204 53.050 0.000 0.000 0.745 51 N CB -1.660 36.828 38.487 0.002 0.000 1.104 51 N HN -0.140 8.032 8.380 0.003 0.210 0.557 52 L N -0.448 120.772 121.223 -0.004 0.000 2.380 52 L HA 0.028 nan 4.340 nan 0.000 0.273 52 L C 0.145 177.009 176.870 -0.011 0.000 1.138 52 L CA -0.020 54.815 54.840 -0.008 0.000 0.832 52 L CB 0.532 42.584 42.059 -0.011 0.000 1.124 52 L HN -0.533 7.672 8.230 -0.004 0.022 0.454 53 D N 3.598 123.992 120.400 -0.010 0.000 2.470 53 D HA 0.002 nan 4.640 nan 0.000 0.226 53 D C 0.679 176.970 176.300 -0.015 0.000 1.196 53 D CA -0.851 53.143 54.000 -0.010 0.000 0.979 53 D CB -0.655 40.141 40.800 -0.007 0.000 1.059 53 D HN 0.262 8.626 8.370 -0.009 0.000 0.515 54 L N 4.317 125.528 121.223 -0.019 0.000 2.642 54 L HA -0.169 nan 4.340 nan 0.000 0.236 54 L C 0.358 177.216 176.870 -0.021 0.000 1.169 54 L CA 1.355 56.178 54.840 -0.028 0.000 0.851 54 L CB -0.785 41.252 42.059 -0.037 0.000 0.968 54 L HN -0.147 8.072 8.230 -0.018 0.000 0.453 55 A N -2.267 120.546 122.820 -0.013 0.000 2.218 55 A HA 0.015 nan 4.320 nan 0.000 0.209 55 A C 0.012 177.592 177.584 -0.006 0.000 1.168 55 A CA -0.260 51.773 52.037 -0.007 0.000 0.804 55 A CB 0.576 19.573 19.000 -0.005 0.000 0.834 55 A HN -0.558 7.726 8.150 -0.012 -0.141 0.482 56 D N 0.032 120.427 120.400 -0.009 0.000 2.383 56 D HA -0.119 nan 4.640 nan 0.000 0.252 56 D C 1.006 177.302 176.300 -0.006 0.000 1.166 56 D CA 0.513 54.509 54.000 -0.007 0.000 0.879 56 D CB 1.651 42.446 40.800 -0.009 0.000 1.164 56 D HN -0.634 7.574 8.370 -0.012 0.155 0.462 57 D N 6.019 126.418 120.400 -0.003 0.000 2.170 57 D HA -0.419 nan 4.640 nan 0.000 0.193 57 D C 1.145 177.444 176.300 -0.001 0.000 1.004 57 D CA 3.319 57.319 54.000 0.000 0.000 0.860 57 D CB -0.395 40.405 40.800 0.001 0.000 0.931 57 D HN 0.518 8.887 8.370 -0.002 0.000 0.448 58 S N -0.021 115.676 115.700 -0.005 0.000 2.329 58 S HA -0.141 nan 4.470 nan 0.000 0.215 58 S C 2.218 176.808 174.600 -0.015 0.000 1.031 58 S CA 2.337 60.532 58.200 -0.008 0.000 0.985 58 S CB 0.342 63.536 63.200 -0.010 0.000 0.917 58 S HN -0.762 7.681 8.310 -0.006 -0.136 0.441 59 L N 1.862 123.072 121.223 -0.021 0.000 2.129 59 L HA -0.396 nan 4.340 nan 0.000 0.212 59 L C 2.525 179.364 176.870 -0.051 0.000 1.087 59 L CA 2.556 57.376 54.840 -0.034 0.000 0.757 59 L CB -0.279 41.762 42.059 -0.029 0.000 0.896 59 L HN -0.654 7.795 8.230 -0.017 -0.229 0.434 60 M N -0.593 118.986 119.600 -0.036 0.000 2.116 60 M HA -0.472 nan 4.480 nan 0.000 0.255 60 M C 1.200 177.454 176.300 -0.077 0.000 1.075 60 M CA 3.408 58.684 55.300 -0.039 0.000 1.087 60 M CB 0.024 32.624 32.600 0.000 0.000 1.340 60 M HN 0.111 8.366 8.290 -0.022 0.021 0.402 61 E N -5.213 114.965 120.200 -0.036 0.000 2.474 61 E HA 0.137 nan 4.350 nan 0.000 0.195 61 E C 1.110 177.648 176.600 -0.104 0.000 1.039 61 E CA 0.322 56.721 56.400 -0.003 0.000 0.881 61 E CB 0.384 30.167 29.700 0.139 0.000 0.970 61 E HN -0.594 7.738 8.360 -0.017 0.018 0.486 62 T N 3.401 117.881 114.554 -0.124 0.000 2.684 62 T HA -0.121 nan 4.350 nan 0.000 0.267 62 T C -0.744 173.859 174.700 -0.163 0.000 1.036 62 T CA 6.823 68.855 62.100 -0.113 0.000 1.148 62 T CB -2.275 66.540 68.868 -0.088 0.000 0.863 62 T HN -0.129 7.887 8.240 -0.108 0.159 0.436 63 P HA -0.185 nan 4.420 nan 0.000 0.216 63 P C 1.746 178.941 177.300 -0.176 0.000 1.150 63 P CA 3.476 66.435 63.100 -0.235 0.000 0.837 63 P CB -0.264 31.264 31.700 -0.288 0.000 0.786 64 H N -1.719 117.320 119.070 -0.053 0.000 2.299 64 H HA -0.242 nan 4.556 nan 0.000 0.302 64 H C 2.600 177.891 175.328 -0.062 0.000 1.078 64 H CA 3.602 59.622 56.048 -0.048 0.000 1.323 64 H CB -0.208 29.533 29.762 -0.034 0.000 1.381 64 H HN -0.732 7.197 8.280 -0.552 0.020 0.498 65 R N -0.528 119.998 120.500 0.044 0.000 2.091 65 R HA -0.405 nan 4.340 nan 0.000 0.238 65 R C 2.620 178.872 176.300 -0.079 0.000 1.136 65 R CA 3.709 59.801 56.100 -0.013 0.000 0.959 65 R CB -0.216 30.069 30.300 -0.024 0.000 0.856 65 R HN 0.028 8.320 8.270 0.037 0.000 0.437 66 I N -0.918 119.563 120.570 -0.148 0.000 2.252 66 I HA -0.469 nan 4.170 nan 0.000 0.245 66 I C 1.420 177.299 176.117 -0.397 0.000 1.102 66 I CA 3.680 64.789 61.300 -0.319 0.000 1.385 66 I CB -0.320 37.452 38.000 -0.381 0.000 1.064 66 I HN 0.326 8.458 8.210 -0.131 0.000 0.414 67 A N -0.434 122.258 122.820 -0.214 0.000 1.883 67 A HA -0.402 nan 4.320 nan 0.000 0.217 67 A C 1.546 179.127 177.584 -0.005 0.000 1.186 67 A CA 3.542 55.525 52.037 -0.090 0.000 0.624 67 A CB -1.075 17.926 19.000 0.001 0.000 0.822 67 A HN -0.069 7.991 8.150 -0.150 0.000 0.444 68 K N -1.108 119.290 120.400 -0.004 0.000 2.026 68 K HA -0.344 nan 4.320 nan 0.000 0.208 68 K C 1.980 178.590 176.600 0.017 0.000 1.048 68 K CA 3.033 59.330 56.287 0.016 0.000 0.929 68 K CB -0.040 32.465 32.500 0.008 0.000 0.713 68 K HN -0.265 7.979 8.250 -0.011 0.000 0.439 69 M N -0.008 119.583 119.600 -0.014 0.000 2.065 69 M HA -0.433 nan 4.480 nan 0.000 0.259 69 M C 2.572 178.910 176.300 0.063 0.000 1.069 69 M CA 3.778 59.074 55.300 -0.007 0.000 1.110 69 M CB 0.036 32.616 32.600 -0.034 0.000 1.328 69 M HN -0.145 8.115 8.290 -0.049 0.000 0.405 70 Y N -2.252 117.994 120.300 -0.088 0.000 2.114 70 Y HA -0.363 nan 4.550 nan 0.000 0.284 70 Y C 2.817 178.768 175.900 0.086 0.000 1.143 70 Y CA 1.540 59.616 58.100 -0.040 0.000 1.135 70 Y CB -1.120 37.467 38.460 0.210 0.000 0.980 70 Y HN -0.028 8.322 8.280 0.116 0.000 0.499 71 V N -1.049 119.022 119.914 0.262 0.000 2.323 71 V HA -0.374 nan 4.120 nan 0.000 0.244 71 V C 1.579 177.731 176.094 0.096 0.000 1.041 71 V CA 3.323 65.726 62.300 0.172 0.000 1.025 71 V CB -0.648 31.256 31.823 0.134 0.000 0.656 71 V HN -0.166 8.170 8.190 0.243 0.000 0.451 72 D N -3.402 117.034 120.400 0.060 0.000 2.277 72 D HA 0.090 nan 4.640 nan 0.000 0.209 72 D C 0.747 177.045 176.300 -0.003 0.000 0.970 72 D CA 2.009 56.024 54.000 0.026 0.000 0.874 72 D CB 0.613 41.423 40.800 0.017 0.000 0.982 72 D HN 0.135 8.435 8.370 0.064 0.108 0.504 73 E N -0.695 119.490 120.200 -0.024 0.000 2.799 73 E HA 0.137 nan 4.350 nan 0.000 0.298 73 E C 2.212 178.734 176.600 -0.130 0.000 0.805 73 E CA 0.524 56.883 56.400 -0.068 0.000 1.265 73 E CB 1.112 30.770 29.700 -0.071 0.000 2.052 73 E HN -0.536 7.719 8.360 -0.009 0.100 0.541 74 I N -2.846 117.583 120.570 -0.236 0.000 2.502 74 I HA -0.347 nan 4.170 nan 0.000 0.258 74 I C 0.142 175.999 176.117 -0.434 0.000 1.172 74 I CA 2.909 63.963 61.300 -0.410 0.000 1.430 74 I CB 0.088 37.711 38.000 -0.628 0.000 1.086 74 I HN -0.435 7.646 8.210 -0.214 0.000 0.440 75 F N -4.162 115.702 119.950 -0.144 0.000 2.735 75 F HA 0.410 nan 4.527 nan 0.000 0.308 75 F C 0.715 176.405 175.800 -0.183 0.000 1.112 75 F CA -3.023 54.857 58.000 -0.199 0.000 1.235 75 F CB -0.020 38.855 39.000 -0.208 0.000 1.027 75 F HN -0.761 7.401 8.300 -0.165 0.039 0.528 76 S N 2.610 118.298 115.700 -0.020 0.000 2.469 76 S HA -0.243 nan 4.470 nan 0.000 0.238 76 S C 2.630 177.115 174.600 -0.191 0.000 0.998 76 S CA 3.468 61.635 58.200 -0.056 0.000 0.957 76 S CB -0.738 62.441 63.200 -0.035 0.000 0.764 76 S HN 0.263 8.388 8.310 -0.053 0.153 0.514 77 G N 1.550 110.118 108.800 -0.387 0.000 2.509 77 G HA2 -0.174 nan 3.960 nan 0.000 0.218 77 G HA3 -0.174 nan 3.960 nan 0.000 0.218 77 G C 0.234 174.592 174.900 -0.903 0.000 1.124 77 G CA 1.384 45.876 45.100 -1.012 0.000 0.776 77 G HN 0.177 8.254 8.290 -0.280 0.046 0.547 78 L N -2.361 118.620 121.223 -0.403 0.000 2.376 78 L HA -0.204 nan 4.340 nan 0.000 0.219 78 L C -0.208 176.569 176.870 -0.156 0.000 1.133 78 L CA 0.905 55.594 54.840 -0.252 0.000 0.816 78 L CB -0.029 41.950 42.059 -0.133 0.000 0.933 78 L HN -0.454 7.463 8.230 -0.262 0.155 0.449 79 D N -1.436 118.894 120.400 -0.117 0.000 2.392 79 D HA 0.159 nan 4.640 nan 0.000 0.228 79 D C -0.228 176.140 176.300 0.114 0.000 1.074 79 D CA -1.871 52.144 54.000 0.025 0.000 0.838 79 D CB 0.622 41.449 40.800 0.046 0.000 1.067 79 D HN -0.698 7.423 8.370 -0.157 0.155 0.511 80 Y N 5.176 125.566 120.300 0.150 0.000 2.716 80 Y HA -0.337 nan 4.550 nan 0.000 0.302 80 Y C 0.932 176.892 175.900 0.100 0.000 1.160 80 Y CA 2.080 60.285 58.100 0.176 0.000 1.362 80 Y CB -0.675 37.777 38.460 -0.013 0.000 0.988 80 Y HN 0.596 9.082 8.280 0.345 0.000 0.546 81 A N -0.089 122.846 122.820 0.191 0.000 2.066 81 A HA -0.166 nan 4.320 nan 0.000 0.218 81 A C 0.893 178.545 177.584 0.113 0.000 1.157 81 A CA 2.171 54.281 52.037 0.121 0.000 0.670 81 A CB -0.734 18.317 19.000 0.085 0.000 0.804 81 A HN -0.108 8.372 8.150 0.174 -0.225 0.453 82 N N -2.939 115.855 118.700 0.156 0.000 2.322 82 N HA 0.062 nan 4.740 nan 0.000 0.194 82 N C -0.670 174.872 175.510 0.054 0.000 1.126 82 N CA -0.425 52.711 53.050 0.143 0.000 0.845 82 N CB 0.996 39.598 38.487 0.193 0.000 0.976 82 N HN -0.212 8.139 8.380 0.206 0.152 0.475 83 F N 3.075 122.850 119.950 -0.292 0.000 2.572 83 F HA 0.029 nan 4.527 nan 0.000 0.370 83 F C -1.174 174.401 175.800 -0.374 0.000 1.103 83 F CA -1.891 55.645 58.000 -0.772 0.000 1.286 83 F CB 0.820 39.463 39.000 -0.595 0.000 1.105 83 F HN -0.734 7.460 8.300 0.127 0.183 0.583 84 P HA 0.041 nan 4.420 nan 0.000 0.270 84 P C -2.228 174.956 177.300 -0.192 0.000 1.223 84 P CA -0.493 62.359 63.100 -0.414 0.000 0.785 84 P CB 0.947 32.360 31.700 -0.479 0.000 0.923 85 K N -0.155 120.191 120.400 -0.090 0.000 2.316 85 K HA 0.030 nan 4.320 nan 0.000 0.289 85 K C -0.650 175.937 176.600 -0.022 0.000 1.070 85 K CA -0.320 55.958 56.287 -0.015 0.000 0.928 85 K CB 0.350 32.843 32.500 -0.012 0.000 1.039 85 K HN 0.169 8.360 8.250 -0.099 0.000 0.480 86 I N 3.573 124.158 120.570 0.024 0.000 2.365 86 I HA 0.021 nan 4.170 nan 0.000 0.291 86 I C -0.780 175.347 176.117 0.017 0.000 1.004 86 I CA -0.583 60.728 61.300 0.020 0.000 1.311 86 I CB 1.245 39.289 38.000 0.074 0.000 1.401 86 I HN 0.234 8.485 8.210 0.068 0.000 0.491 87 T N 5.299 119.857 114.554 0.006 0.000 2.841 87 T HA 0.345 nan 4.350 nan 0.000 0.285 87 T C -1.697 173.011 174.700 0.013 0.000 0.991 87 T CA -1.223 60.884 62.100 0.010 0.000 0.966 87 T CB 1.612 70.485 68.868 0.007 0.000 0.962 87 T HN 0.104 8.342 8.240 -0.003 0.000 0.438 88 L N 3.431 124.665 121.223 0.018 0.000 2.362 88 L HA 0.952 nan 4.340 nan 0.000 0.271 88 L C -0.588 176.299 176.870 0.029 0.000 1.002 88 L CA -1.331 53.523 54.840 0.024 0.000 0.818 88 L CB 2.522 44.595 42.059 0.022 0.000 1.298 88 L HN 0.184 8.425 8.230 0.018 0.000 0.420 89 I N -1.548 119.045 120.570 0.038 0.000 2.493 89 I HA 0.436 nan 4.170 nan 0.000 0.298 89 I C -0.966 175.175 176.117 0.040 0.000 0.998 89 I CA -1.806 59.516 61.300 0.036 0.000 1.137 89 I CB 2.927 40.948 38.000 0.035 0.000 1.310 89 I HN 0.877 9.116 8.210 0.048 0.000 0.445 90 E N 5.130 125.349 120.200 0.032 0.000 2.465 90 E HA -0.272 nan 4.350 nan 0.000 0.260 90 E C -0.219 176.402 176.600 0.036 0.000 0.980 90 E CA 0.495 56.914 56.400 0.032 0.000 0.927 90 E CB 0.603 30.317 29.700 0.024 0.000 0.934 90 E HN 0.455 8.831 8.360 0.027 0.000 0.459 91 N N 8.149 126.873 118.700 0.041 0.000 3.027 91 N HA -0.080 nan 4.740 nan 0.000 0.309 91 N C 0.485 176.011 175.510 0.027 0.000 1.222 91 N CA -0.724 52.350 53.050 0.040 0.000 1.187 91 N CB -1.100 37.416 38.487 0.048 0.000 1.458 91 N HN 0.302 8.707 8.380 0.043 0.000 0.535 92 K N 3.550 123.963 120.400 0.023 0.000 2.228 92 K HA -0.177 nan 4.320 nan 0.000 0.202 92 K C 0.738 177.346 176.600 0.014 0.000 1.051 92 K CA 2.711 59.008 56.287 0.017 0.000 0.960 92 K CB -0.021 32.488 32.500 0.015 0.000 0.743 92 K HN 0.226 8.434 8.250 0.025 0.057 0.458 93 M N -3.687 115.922 119.600 0.015 0.000 2.629 93 M HA -0.130 nan 4.480 nan 0.000 0.257 93 M C -0.594 175.710 176.300 0.007 0.000 1.071 93 M CA 0.093 55.399 55.300 0.010 0.000 1.077 93 M CB -0.518 32.089 32.600 0.011 0.000 1.423 93 M HN -0.537 7.737 8.290 0.019 0.027 0.508 94 K N -4.306 116.099 120.400 0.009 0.000 3.150 94 K HA -0.392 nan 4.320 nan 0.000 0.267 94 K C -0.572 176.026 176.600 -0.002 0.000 1.028 94 K CA -0.037 56.253 56.287 0.005 0.000 0.753 94 K CB -2.659 29.842 32.500 0.003 0.000 1.288 94 K HN -0.534 7.590 8.250 0.013 0.134 0.473 95 V N -0.346 119.566 119.914 -0.004 0.000 2.479 95 V HA -0.121 nan 4.120 nan 0.000 0.281 95 V C -0.062 176.016 176.094 -0.026 0.000 1.031 95 V CA 1.364 63.652 62.300 -0.019 0.000 1.038 95 V CB -0.086 31.718 31.823 -0.030 0.000 0.981 95 V HN -0.283 8.233 8.190 0.004 -0.323 0.478 96 D N 3.783 124.164 120.400 -0.031 0.000 2.513 96 D HA 0.047 nan 4.640 nan 0.000 0.222 96 D C -0.504 175.766 176.300 -0.049 0.000 1.210 96 D CA -0.207 53.772 54.000 -0.034 0.000 0.825 96 D CB 0.771 41.556 40.800 -0.025 0.000 1.037 96 D HN 0.286 8.639 8.370 -0.029 0.000 0.506 97 E N -0.016 120.150 120.200 -0.056 0.000 2.299 97 E HA 0.164 nan 4.350 nan 0.000 0.265 97 E C -1.045 175.509 176.600 -0.076 0.000 0.911 97 E CA -1.421 54.946 56.400 -0.055 0.000 0.789 97 E CB 2.061 31.741 29.700 -0.034 0.000 1.246 97 E HN -0.398 7.868 8.360 -0.058 0.059 0.427 98 M N -1.369 118.207 119.600 -0.041 0.000 2.248 98 M HA 0.191 nan 4.480 nan 0.000 0.337 98 M C -0.513 175.747 176.300 -0.066 0.000 1.121 98 M CA 0.615 55.902 55.300 -0.022 0.000 1.155 98 M CB 0.754 33.475 32.600 0.202 0.000 1.514 98 M HN -0.008 8.268 8.290 -0.023 0.000 0.452 99 V N 3.755 123.549 119.914 -0.200 0.000 2.435 99 V HA 0.307 nan 4.120 nan 0.000 0.290 99 V C -1.024 175.066 176.094 -0.006 0.000 1.030 99 V CA -0.563 61.649 62.300 -0.147 0.000 0.881 99 V CB 1.077 32.722 31.823 -0.297 0.000 0.983 99 V HN 0.655 8.628 8.190 -0.362 0.000 0.445 100 T N 7.715 122.304 114.554 0.057 0.000 2.809 100 T HA 0.483 nan 4.350 nan 0.000 0.284 100 T C -0.961 173.785 174.700 0.078 0.000 0.992 100 T CA -0.632 61.533 62.100 0.109 0.000 0.957 100 T CB 1.146 70.090 68.868 0.127 0.000 0.942 100 T HN 0.183 8.444 8.240 0.036 0.000 0.439 101 V N 8.530 128.501 119.914 0.096 0.000 2.347 101 V HA 0.388 nan 4.120 nan 0.000 0.280 101 V C -1.550 174.569 176.094 0.043 0.000 1.021 101 V CA -1.110 61.226 62.300 0.061 0.000 0.847 101 V CB 0.887 32.755 31.823 0.075 0.000 0.990 101 V HN 1.123 9.391 8.190 0.129 0.000 0.444 102 R N 4.773 125.268 120.500 -0.008 0.000 2.787 102 R HA 0.489 nan 4.340 nan 0.000 0.271 102 R C -0.497 175.786 176.300 -0.028 0.000 0.993 102 R CA -1.333 54.745 56.100 -0.036 0.000 0.993 102 R CB 1.886 32.094 30.300 -0.154 0.000 1.155 102 R HN 0.288 8.543 8.270 -0.024 0.000 0.486 103 D N -2.355 118.040 120.400 -0.008 0.000 2.699 103 D HA -0.349 nan 4.640 nan 0.000 0.239 103 D C -0.315 175.989 176.300 0.008 0.000 1.136 103 D CA 1.594 55.596 54.000 0.004 0.000 0.668 103 D CB -1.459 39.344 40.800 0.005 0.000 1.060 103 D HN 0.154 8.524 8.370 0.000 0.000 0.429 104 I N -0.122 120.456 120.570 0.014 0.000 2.452 104 I HA -0.103 nan 4.170 nan 0.000 0.287 104 I C 0.302 176.428 176.117 0.013 0.000 1.079 104 I CA 0.299 61.609 61.300 0.016 0.000 1.387 104 I CB 0.494 38.510 38.000 0.026 0.000 1.404 104 I HN 0.138 8.359 8.210 0.020 0.000 0.522 105 T N 9.510 124.069 114.554 0.009 0.000 2.867 105 T HA 0.011 nan 4.350 nan 0.000 0.297 105 T C -0.872 173.832 174.700 0.005 0.000 0.989 105 T CA 1.327 63.430 62.100 0.005 0.000 1.159 105 T CB -0.321 68.547 68.868 0.001 0.000 0.928 105 T HN 0.419 8.663 8.240 0.008 0.000 0.538 106 L N 8.466 129.691 121.223 0.003 0.000 2.441 106 L HA 0.497 nan 4.340 nan 0.000 0.270 106 L C -2.405 174.460 176.870 -0.009 0.000 0.973 106 L CA -0.273 54.568 54.840 0.002 0.000 0.842 106 L CB 3.688 45.752 42.059 0.010 0.000 1.239 106 L HN 0.412 8.643 8.230 0.002 0.000 0.406 107 T N 1.850 116.393 114.554 -0.017 0.000 2.815 107 T HA 0.560 nan 4.350 nan 0.000 0.289 107 T C -1.407 173.268 174.700 -0.041 0.000 1.000 107 T CA -1.766 60.317 62.100 -0.029 0.000 0.958 107 T CB 0.713 69.558 68.868 -0.037 0.000 0.944 107 T HN 0.126 8.355 8.240 -0.017 0.000 0.442 108 S N 3.426 119.102 115.700 -0.041 0.000 2.841 108 S HA 0.667 nan 4.470 nan 0.000 0.318 108 S C -1.757 172.818 174.600 -0.041 0.000 1.127 108 S CA -2.128 56.048 58.200 -0.040 0.000 0.883 108 S CB 1.852 65.042 63.200 -0.017 0.000 1.271 108 S HN 0.740 9.027 8.310 -0.039 0.000 0.567 109 T N 2.621 117.165 114.554 -0.017 0.000 2.886 109 T HA 0.542 nan 4.350 nan 0.000 0.292 109 T C -1.333 173.404 174.700 0.062 0.000 1.012 109 T CA -0.422 61.678 62.100 -0.000 0.000 0.982 109 T CB 2.589 71.424 68.868 -0.055 0.000 1.018 109 T HN -0.102 8.138 8.240 0.000 0.000 0.451 110 S N 4.768 120.556 115.700 0.147 0.000 2.528 110 S HA 0.320 nan 4.470 nan 0.000 0.277 110 S C 1.359 176.120 174.600 0.268 0.000 1.297 110 S CA -0.315 58.037 58.200 0.252 0.000 1.052 110 S CB 1.064 64.482 63.200 0.363 0.000 0.917 110 S HN 0.735 9.141 8.310 0.159 0.000 0.492 111 E N 6.277 126.614 120.200 0.228 0.000 2.347 111 E HA -0.234 nan 4.350 nan 0.000 0.196 111 E C 0.732 177.430 176.600 0.164 0.000 1.008 111 E CA 2.098 58.615 56.400 0.196 0.000 0.852 111 E CB -0.234 29.477 29.700 0.017 0.000 0.783 111 E HN 0.505 9.002 8.360 0.229 0.000 0.505 112 H N -2.194 116.943 119.070 0.112 0.000 2.436 112 H HA -0.088 nan 4.556 nan 0.000 0.294 112 H C 0.822 175.974 175.328 -0.294 0.000 1.048 112 H CA 2.571 58.556 56.048 -0.105 0.000 1.353 112 H CB 0.604 30.279 29.762 -0.146 0.000 1.414 112 H HN 0.132 8.610 8.280 0.423 0.056 0.536 113 H N -4.039 115.222 119.070 0.319 0.000 3.398 113 H HA 0.096 nan 4.556 nan 0.000 0.260 113 H C -0.353 175.189 175.328 0.356 0.000 1.189 113 H CA -0.825 55.369 56.048 0.243 0.000 1.145 113 H CB 2.521 32.400 29.762 0.196 0.000 1.599 113 H HN -0.825 7.704 8.280 0.415 0.000 0.615 114 F N -1.022 119.041 119.950 0.189 0.000 3.039 114 F HA -0.386 nan 4.527 nan 0.000 0.287 114 F C -1.214 174.687 175.800 0.169 0.000 0.956 114 F CA 1.278 59.378 58.000 0.167 0.000 0.971 114 F CB -2.977 36.105 39.000 0.137 0.000 0.943 114 F HN -0.248 8.455 8.300 0.672 0.000 0.766 115 V N -0.809 119.289 119.914 0.306 0.000 2.769 115 V HA 0.206 nan 4.120 nan 0.000 0.312 115 V C 0.054 176.242 176.094 0.157 0.000 1.061 115 V CA -1.522 60.906 62.300 0.213 0.000 0.931 115 V CB 3.522 35.484 31.823 0.233 0.000 1.010 115 V HN -0.748 7.646 8.190 0.339 0.000 0.433 116 T N 7.174 121.784 114.554 0.093 0.000 2.933 116 T HA -0.064 nan 4.350 nan 0.000 0.306 116 T C -0.804 174.005 174.700 0.182 0.000 1.045 116 T CA 2.287 64.427 62.100 0.067 0.000 1.143 116 T CB -0.354 68.460 68.868 -0.090 0.000 1.003 116 T HN 0.434 8.704 8.240 0.049 0.000 0.540 117 I N 6.440 127.048 120.570 0.063 0.000 2.439 117 I HA 0.381 nan 4.170 nan 0.000 0.283 117 I C -2.504 173.604 176.117 -0.016 0.000 1.023 117 I CA -0.638 60.622 61.300 -0.067 0.000 1.100 117 I CB 2.426 40.303 38.000 -0.205 0.000 1.238 117 I HN 0.325 8.546 8.210 0.018 0.000 0.445 118 D N 8.143 128.567 120.400 0.040 0.000 2.408 118 D HA 0.775 nan 4.640 nan 0.000 0.243 118 D C -1.673 174.624 176.300 -0.005 0.000 1.075 118 D CA -1.809 52.222 54.000 0.052 0.000 0.832 118 D CB 2.911 43.811 40.800 0.167 0.000 1.162 118 D HN 0.308 8.701 8.370 0.040 0.000 0.515 119 G N 3.237 112.028 108.800 -0.015 0.000 2.682 119 G HA2 0.690 nan 3.960 nan 0.000 0.303 119 G HA3 0.690 nan 3.960 nan 0.000 0.303 119 G C -2.978 171.918 174.900 -0.007 0.000 1.341 119 G CA 0.162 45.251 45.100 -0.019 0.000 0.784 119 G HN 0.777 9.062 8.290 -0.010 0.000 0.497 120 K N -1.949 118.448 120.400 -0.004 0.000 2.468 120 K HA 0.781 nan 4.320 nan 0.000 0.252 120 K C -2.202 174.407 176.600 0.015 0.000 0.932 120 K CA -1.281 55.009 56.287 0.005 0.000 0.794 120 K CB 4.900 37.400 32.500 -0.000 0.000 1.241 120 K HN 0.671 8.916 8.250 -0.008 0.000 0.428 121 A N 2.644 125.480 122.820 0.025 0.000 2.337 121 A HA 0.896 nan 4.320 nan 0.000 0.331 121 A C -1.794 175.820 177.584 0.051 0.000 1.137 121 A CA -2.053 50.008 52.037 0.042 0.000 0.807 121 A CB 2.970 21.997 19.000 0.045 0.000 1.250 121 A HN 0.747 8.805 8.150 0.022 0.105 0.468 122 T N 3.324 117.927 114.554 0.082 0.000 2.847 122 T HA 0.613 nan 4.350 nan 0.000 0.291 122 T C -1.759 173.056 174.700 0.190 0.000 0.998 122 T CA -0.048 62.119 62.100 0.112 0.000 0.967 122 T CB 1.323 70.239 68.868 0.079 0.000 0.954 122 T HN 0.457 8.753 8.240 0.094 0.000 0.441 123 V N 6.930 126.932 119.914 0.147 0.000 2.555 123 V HA 0.956 nan 4.120 nan 0.000 0.302 123 V C -2.344 173.822 176.094 0.120 0.000 1.038 123 V CA -1.743 60.612 62.300 0.092 0.000 0.887 123 V CB 3.130 34.982 31.823 0.048 0.000 0.991 123 V HN 0.892 9.154 8.190 0.120 0.000 0.434 124 A N 5.587 128.390 122.820 -0.029 0.000 2.515 124 A HA 1.113 nan 4.320 nan 0.000 0.298 124 A C -3.012 174.520 177.584 -0.085 0.000 1.059 124 A CA -1.219 50.822 52.037 0.007 0.000 0.698 124 A CB 3.527 22.569 19.000 0.070 0.000 1.289 124 A HN 0.611 8.615 8.150 -0.244 0.000 0.404 125 Y N -2.861 117.445 120.300 0.010 0.000 2.609 125 Y HA 0.824 nan 4.550 nan 0.000 0.336 125 Y C -3.071 172.973 175.900 0.240 0.000 1.129 125 Y CA -2.227 55.951 58.100 0.130 0.000 1.040 125 Y CB 2.871 41.353 38.460 0.036 0.000 1.310 125 Y HN 0.505 8.843 8.280 0.097 0.000 0.460 126 I N 1.919 122.605 120.570 0.193 0.000 2.328 126 I HA 0.267 nan 4.170 nan 0.000 0.287 126 I C -2.177 173.963 176.117 0.038 0.000 1.012 126 I CA -3.071 58.222 61.300 -0.012 0.000 1.195 126 I CB 0.295 38.295 38.000 0.000 0.000 1.350 126 I HN -0.398 8.067 8.210 0.425 0.000 0.464 127 P HA -0.136 nan 4.420 nan 0.000 0.262 127 P C -2.082 175.273 177.300 0.092 0.000 1.182 127 P CA 0.160 63.320 63.100 0.100 0.000 0.761 127 P CB 0.430 32.138 31.700 0.013 0.000 0.795 128 K N 5.546 126.020 120.400 0.123 0.000 3.533 128 K HA -0.006 nan 4.320 nan 0.000 0.215 128 K C 0.358 176.995 176.600 0.062 0.000 1.143 128 K CA 0.608 56.940 56.287 0.075 0.000 1.479 128 K CB 1.176 33.720 32.500 0.073 0.000 2.075 128 K HN 0.274 8.629 8.250 0.176 0.000 0.476 129 D N -2.179 118.256 120.400 0.059 0.000 2.249 129 D HA 0.152 nan 4.640 nan 0.000 0.205 129 D C -0.754 175.578 176.300 0.055 0.000 0.962 129 D CA 1.786 55.814 54.000 0.047 0.000 0.860 129 D CB 1.240 42.061 40.800 0.035 0.000 0.955 129 D HN 0.372 8.779 8.370 0.062 0.000 0.505 130 S N -3.988 111.757 115.700 0.075 0.000 2.595 130 S HA 0.626 nan 4.470 nan 0.000 0.281 130 S C -1.490 173.193 174.600 0.138 0.000 1.117 130 S CA -1.170 57.079 58.200 0.081 0.000 0.873 130 S CB 3.281 66.514 63.200 0.056 0.000 1.108 130 S HN -0.583 7.779 8.310 0.087 0.000 0.477 131 V N 0.441 120.435 119.914 0.133 0.000 2.417 131 V HA 0.486 nan 4.120 nan 0.000 0.291 131 V C -1.203 174.974 176.094 0.139 0.000 1.024 131 V CA -1.208 61.214 62.300 0.203 0.000 0.861 131 V CB 1.683 33.592 31.823 0.143 0.000 0.985 131 V HN 0.614 8.861 8.190 0.094 0.000 0.436 132 I N 7.330 127.976 120.570 0.128 0.000 2.581 132 I HA 0.340 nan 4.170 nan 0.000 0.288 132 I C -0.236 175.914 176.117 0.055 0.000 1.047 132 I CA -1.053 60.259 61.300 0.021 0.000 1.374 132 I CB 2.437 40.364 38.000 -0.122 0.000 1.423 132 I HN -0.074 8.286 8.210 0.251 0.000 0.549 133 G N 5.638 114.454 108.800 0.027 0.000 2.313 133 G HA2 -0.052 nan 3.960 nan 0.000 0.250 133 G HA3 -0.052 nan 3.960 nan 0.000 0.250 133 G C 0.832 175.749 174.900 0.028 0.000 1.281 133 G CA -0.379 44.738 45.100 0.029 0.000 0.917 133 G HN -0.037 8.261 8.290 0.012 0.000 0.501 134 L N 3.513 124.764 121.223 0.045 0.000 2.010 134 L HA -0.599 nan 4.340 nan 0.000 0.219 134 L C 1.705 178.589 176.870 0.022 0.000 1.077 134 L CA 3.261 58.130 54.840 0.047 0.000 0.773 134 L CB -0.277 41.810 42.059 0.046 0.000 0.892 134 L HN 0.328 8.587 8.230 0.049 0.000 0.436 135 S N -3.178 112.527 115.700 0.008 0.000 2.400 135 S HA -0.313 nan 4.470 nan 0.000 0.232 135 S C 1.593 176.180 174.600 -0.022 0.000 1.025 135 S CA 2.934 61.130 58.200 -0.006 0.000 0.993 135 S CB -0.709 62.485 63.200 -0.010 0.000 0.808 135 S HN -0.038 8.277 8.310 0.010 0.000 0.478 136 K N 1.441 121.823 120.400 -0.030 0.000 2.152 136 K HA -0.267 nan 4.320 nan 0.000 0.206 136 K C 2.175 178.741 176.600 -0.056 0.000 1.048 136 K CA 2.082 58.333 56.287 -0.059 0.000 0.933 136 K CB -0.973 31.494 32.500 -0.056 0.000 0.721 136 K HN -0.513 7.705 8.250 -0.018 0.021 0.447 137 I N -0.649 119.904 120.570 -0.029 0.000 2.226 137 I HA -0.506 nan 4.170 nan 0.000 0.245 137 I C 1.385 177.503 176.117 0.001 0.000 1.100 137 I CA 4.089 65.380 61.300 -0.015 0.000 1.374 137 I CB -0.680 37.324 38.000 0.007 0.000 1.057 137 I HN -0.460 7.722 8.210 -0.017 0.018 0.413 138 N N -0.208 118.492 118.700 -0.000 0.000 2.084 138 N HA -0.339 nan 4.740 nan 0.000 0.190 138 N C 2.343 177.849 175.510 -0.006 0.000 1.030 138 N CA 3.752 56.804 53.050 0.004 0.000 0.849 138 N CB -0.494 37.992 38.487 -0.001 0.000 1.012 138 N HN -0.746 7.558 8.380 -0.002 0.075 0.423 139 R N -0.122 120.355 120.500 -0.038 0.000 2.083 139 R HA -0.330 nan 4.340 nan 0.000 0.237 139 R C 2.486 178.736 176.300 -0.084 0.000 1.137 139 R CA 3.523 59.578 56.100 -0.075 0.000 0.951 139 R CB -0.188 30.035 30.300 -0.128 0.000 0.851 139 R HN 0.138 8.384 8.270 -0.041 0.000 0.434 140 I N -0.616 119.902 120.570 -0.086 0.000 2.226 140 I HA -0.459 nan 4.170 nan 0.000 0.245 140 I C 1.845 178.100 176.117 0.229 0.000 1.100 140 I CA 4.185 65.481 61.300 -0.008 0.000 1.374 140 I CB -0.288 37.743 38.000 0.051 0.000 1.057 140 I HN 0.264 8.314 8.210 -0.085 0.108 0.413 141 V N 0.158 120.163 119.914 0.151 0.000 2.261 141 V HA -0.563 nan 4.120 nan 0.000 0.246 141 V C 1.961 178.142 176.094 0.145 0.000 1.047 141 V CA 4.607 67.006 62.300 0.164 0.000 1.015 141 V CB -0.894 30.979 31.823 0.084 0.000 0.642 141 V HN -0.270 7.969 8.190 0.081 0.000 0.446 142 Q N -0.203 119.643 119.800 0.076 0.000 2.124 142 Q HA -0.391 nan 4.340 nan 0.000 0.202 142 Q C 1.983 177.998 176.000 0.025 0.000 0.977 142 Q CA 3.243 59.067 55.803 0.034 0.000 0.850 142 Q CB 0.006 28.747 28.738 0.005 0.000 0.901 142 Q HN -0.171 8.132 8.270 0.055 0.000 0.429 143 F N 1.489 121.351 119.950 -0.146 0.000 2.043 143 F HA -0.423 nan 4.527 nan 0.000 0.297 143 F C 1.923 177.546 175.800 -0.295 0.000 1.121 143 F CA 3.683 61.504 58.000 -0.297 0.000 1.199 143 F CB 0.007 38.694 39.000 -0.523 0.000 0.968 143 F HN -0.100 8.276 8.300 0.125 0.000 0.478 144 F N -3.478 116.454 119.950 -0.030 0.000 2.365 144 F HA -0.331 nan 4.527 nan 0.000 0.300 144 F C 0.884 176.610 175.800 -0.124 0.000 1.090 144 F CA 2.898 60.824 58.000 -0.123 0.000 1.408 144 F CB -0.538 38.503 39.000 0.068 0.000 1.060 144 F HN -0.530 7.927 8.300 0.261 0.000 0.534 145 A N -2.855 120.003 122.820 0.062 0.000 1.929 145 A HA -0.146 nan 4.320 nan 0.000 0.216 145 A C 1.322 178.876 177.584 -0.050 0.000 1.176 145 A CA 1.718 53.766 52.037 0.018 0.000 0.628 145 A CB -0.012 18.998 19.000 0.017 0.000 0.816 145 A HN -0.334 7.749 8.150 0.091 0.121 0.444 146 Q N -1.439 118.286 119.800 -0.125 0.000 3.223 146 Q HA -0.086 nan 4.340 nan 0.000 0.299 146 Q C -1.325 174.614 176.000 -0.102 0.000 1.385 146 Q CA -0.517 55.202 55.803 -0.140 0.000 0.942 146 Q CB -2.203 26.425 28.738 -0.185 0.000 1.748 146 Q HN -0.289 7.800 8.270 -0.153 0.090 0.523 147 R N -0.968 119.535 120.500 0.005 0.000 2.690 147 R HA 0.257 nan 4.340 nan 0.000 0.269 147 R C -3.211 173.096 176.300 0.012 0.000 1.037 147 R CA -2.454 53.657 56.100 0.018 0.000 0.877 147 R CB 2.241 32.473 30.300 -0.113 0.000 1.255 147 R HN -0.146 8.070 8.270 0.004 0.057 0.467 148 P HA -0.024 nan 4.420 nan 0.000 0.275 148 P C -1.752 175.506 177.300 -0.070 0.000 1.276 148 P CA 0.018 62.973 63.100 -0.242 0.000 0.782 148 P CB 0.240 31.642 31.700 -0.496 0.000 0.851 149 Q N 4.524 124.335 119.800 0.017 0.000 2.333 149 Q HA 0.408 nan 4.340 nan 0.000 0.266 149 Q C -1.464 174.616 176.000 0.134 0.000 1.053 149 Q CA -1.809 54.033 55.803 0.065 0.000 0.890 149 Q CB 4.214 32.992 28.738 0.067 0.000 1.337 149 Q HN 0.891 9.179 8.270 0.030 0.000 0.474 150 V N 1.034 121.030 119.914 0.137 0.000 2.524 150 V HA 0.198 nan 4.120 nan 0.000 0.297 150 V C 0.301 176.480 176.094 0.141 0.000 1.035 150 V CA -0.910 61.497 62.300 0.179 0.000 0.867 150 V CB 2.280 34.200 31.823 0.162 0.000 1.004 150 V HN 0.207 8.459 8.190 0.103 0.000 0.426 151 Q N 7.702 127.609 119.800 0.179 0.000 2.118 151 Q HA -0.432 nan 4.340 nan 0.000 0.211 151 Q C 1.334 177.389 176.000 0.092 0.000 0.998 151 Q CA 3.922 59.811 55.803 0.144 0.000 0.872 151 Q CB 0.127 28.992 28.738 0.212 0.000 0.925 151 Q HN 0.675 9.095 8.270 0.251 0.000 0.414 152 E N -2.419 117.830 120.200 0.081 0.000 2.130 152 E HA -0.325 nan 4.350 nan 0.000 0.196 152 E C 2.494 179.119 176.600 0.041 0.000 0.998 152 E CA 3.488 59.920 56.400 0.054 0.000 0.806 152 E CB -0.853 28.875 29.700 0.046 0.000 0.738 152 E HN 0.486 8.889 8.360 0.093 0.012 0.459 153 R N -0.857 119.672 120.500 0.049 0.000 2.075 153 R HA -0.167 nan 4.340 nan 0.000 0.226 153 R C 2.078 178.388 176.300 0.017 0.000 1.114 153 R CA 2.595 58.715 56.100 0.033 0.000 0.972 153 R CB 0.072 30.400 30.300 0.047 0.000 0.869 153 R HN -0.419 7.774 8.270 0.067 0.117 0.437 154 L N -0.863 120.383 121.223 0.038 0.000 2.013 154 L HA -0.401 nan 4.340 nan 0.000 0.212 154 L C 1.663 178.525 176.870 -0.013 0.000 1.073 154 L CA 3.572 58.431 54.840 0.032 0.000 0.753 154 L CB -0.501 41.595 42.059 0.062 0.000 0.890 154 L HN 0.134 8.400 8.230 0.059 0.000 0.432 155 T N 1.160 115.715 114.554 0.002 0.000 2.684 155 T HA -0.403 nan 4.350 nan 0.000 0.267 155 T C 2.381 177.049 174.700 -0.054 0.000 1.036 155 T CA 4.882 66.975 62.100 -0.011 0.000 1.148 155 T CB -0.699 68.178 68.868 0.016 0.000 0.863 155 T HN -0.058 8.197 8.240 0.025 0.000 0.436 156 Q N 0.831 120.602 119.800 -0.048 0.000 2.061 156 Q HA -0.377 nan 4.340 nan 0.000 0.204 156 Q C 2.347 178.269 176.000 -0.130 0.000 0.984 156 Q CA 3.453 59.216 55.803 -0.066 0.000 0.846 156 Q CB -0.773 27.942 28.738 -0.038 0.000 0.902 156 Q HN -0.558 7.698 8.270 -0.023 0.000 0.421 157 Q N -0.296 119.391 119.800 -0.188 0.000 2.050 157 Q HA -0.315 nan 4.340 nan 0.000 0.202 157 Q C 2.610 178.255 176.000 -0.592 0.000 0.980 157 Q CA 3.239 58.803 55.803 -0.398 0.000 0.840 157 Q CB -0.041 28.411 28.738 -0.476 0.000 0.898 157 Q HN -0.016 8.176 8.270 -0.131 0.000 0.424 158 I N -0.308 119.988 120.570 -0.457 0.000 2.208 158 I HA -0.516 nan 4.170 nan 0.000 0.245 158 I C 1.911 177.922 176.117 -0.176 0.000 1.097 158 I CA 3.736 64.859 61.300 -0.295 0.000 1.363 158 I CB -0.318 37.622 38.000 -0.100 0.000 1.051 158 I HN -0.278 7.738 8.210 -0.324 0.000 0.413 159 L N -0.078 121.057 121.223 -0.146 0.000 1.989 159 L HA -0.390 nan 4.340 nan 0.000 0.211 159 L C 1.635 178.448 176.870 -0.095 0.000 1.071 159 L CA 3.720 58.493 54.840 -0.113 0.000 0.749 159 L CB -0.314 41.687 42.059 -0.098 0.000 0.890 159 L HN -0.262 7.881 8.230 -0.144 0.000 0.431 160 I N -1.761 118.747 120.570 -0.104 0.000 2.179 160 I HA -0.666 nan 4.170 nan 0.000 0.242 160 I C 1.591 177.686 176.117 -0.037 0.000 1.088 160 I CA 4.315 65.574 61.300 -0.067 0.000 1.357 160 I CB -0.668 37.292 38.000 -0.067 0.000 1.051 160 I HN -0.178 7.954 8.210 -0.129 0.000 0.409 161 A N 0.097 122.887 122.820 -0.050 0.000 1.892 161 A HA -0.370 nan 4.320 nan 0.000 0.218 161 A C 2.037 179.674 177.584 0.088 0.000 1.188 161 A CA 3.427 55.526 52.037 0.104 0.000 0.631 161 A CB -0.965 18.176 19.000 0.236 0.000 0.822 161 A HN 0.137 8.189 8.150 -0.164 0.000 0.447 162 L N -2.626 118.606 121.223 0.015 0.000 2.027 162 L HA -0.505 nan 4.340 nan 0.000 0.206 162 L C 2.463 179.305 176.870 -0.047 0.000 1.074 162 L CA 3.095 57.914 54.840 -0.035 0.000 0.745 162 L CB -0.362 41.644 42.059 -0.089 0.000 0.898 162 L HN -0.198 8.020 8.230 -0.019 0.000 0.433 163 Q N -1.455 118.325 119.800 -0.034 0.000 2.096 163 Q HA -0.446 nan 4.340 nan 0.000 0.204 163 Q C 2.829 178.825 176.000 -0.006 0.000 0.982 163 Q CA 3.661 59.455 55.803 -0.016 0.000 0.850 163 Q CB -0.198 28.533 28.738 -0.012 0.000 0.901 163 Q HN 0.157 8.403 8.270 -0.040 0.000 0.422 164 T N 2.325 116.879 114.554 -0.000 0.000 2.643 164 T HA -0.218 nan 4.350 nan 0.000 0.264 164 T C 2.336 177.040 174.700 0.008 0.000 1.045 164 T CA 4.385 66.487 62.100 0.004 0.000 1.155 164 T CB -0.447 68.426 68.868 0.009 0.000 0.863 164 T HN 0.016 8.257 8.240 0.001 0.000 0.420 165 L N -0.803 120.433 121.223 0.021 0.000 2.046 165 L HA -0.293 nan 4.340 nan 0.000 0.208 165 L C 1.929 178.794 176.870 -0.008 0.000 1.077 165 L CA 2.794 57.647 54.840 0.021 0.000 0.747 165 L CB -0.048 42.045 42.059 0.057 0.000 0.896 165 L HN -0.199 8.053 8.230 0.037 0.000 0.432 166 L N -5.167 116.034 121.223 -0.037 0.000 2.418 166 L HA -0.003 nan 4.340 nan 0.000 0.218 166 L C 1.235 178.112 176.870 0.011 0.000 1.125 166 L CA 0.350 55.166 54.840 -0.040 0.000 0.835 166 L CB 0.282 42.275 42.059 -0.111 0.000 0.953 166 L HN 0.128 8.331 8.230 -0.045 0.000 0.454 167 G N -0.573 108.233 108.800 0.011 0.000 2.221 167 G HA2 -0.454 nan 3.960 nan 0.000 0.265 167 G HA3 -0.454 nan 3.960 nan 0.000 0.265 167 G C -1.461 173.460 174.900 0.035 0.000 1.041 167 G CA 0.721 45.834 45.100 0.020 0.000 0.807 167 G HN -0.185 8.072 8.290 0.003 0.034 0.502 168 T N -1.792 112.788 114.554 0.043 0.000 2.923 168 T HA 0.214 nan 4.350 nan 0.000 0.311 168 T C -2.286 172.450 174.700 0.060 0.000 1.183 168 T CA -1.077 61.061 62.100 0.064 0.000 1.020 168 T CB 2.911 71.848 68.868 0.115 0.000 1.165 168 T HN -0.707 7.551 8.240 0.030 0.000 0.482 169 N N -0.539 118.198 118.700 0.061 0.000 2.373 169 N HA -0.033 nan 4.740 nan 0.000 0.181 169 N C -0.283 175.292 175.510 0.107 0.000 1.082 169 N CA 0.372 53.456 53.050 0.058 0.000 0.885 169 N CB 0.426 38.937 38.487 0.040 0.000 0.977 169 N HN 0.342 8.755 8.380 0.056 0.000 0.462 170 N N 0.821 119.616 118.700 0.157 0.000 2.971 170 N HA -0.024 nan 4.740 nan 0.000 0.294 170 N C -2.160 173.600 175.510 0.417 0.000 1.210 170 N CA 0.381 53.618 53.050 0.312 0.000 1.157 170 N CB -1.156 37.456 38.487 0.208 0.000 1.450 170 N HN -0.112 8.288 8.380 0.129 0.057 0.527 171 V N 0.267 120.285 119.914 0.173 0.000 2.925 171 V HA 0.788 nan 4.120 nan 0.000 0.311 171 V C -2.461 173.312 176.094 -0.534 0.000 1.104 171 V CA -1.285 60.923 62.300 -0.154 0.000 0.954 171 V CB 4.404 36.178 31.823 -0.082 0.000 1.022 171 V HN -0.034 8.211 8.190 0.158 0.039 0.427 172 A N 3.956 126.227 122.820 -0.915 0.000 2.488 172 A HA 0.895 nan 4.320 nan 0.000 0.298 172 A C -2.755 174.430 177.584 -0.666 0.000 1.044 172 A CA -0.984 50.429 52.037 -1.040 0.000 0.693 172 A CB 3.244 20.973 19.000 -2.117 0.000 1.272 172 A HN 0.593 8.239 8.150 -0.841 0.000 0.402 173 V N 1.800 121.536 119.914 -0.298 0.000 2.709 173 V HA 0.742 nan 4.120 nan 0.000 0.308 173 V C -1.951 174.214 176.094 0.118 0.000 1.062 173 V CA -1.178 61.095 62.300 -0.045 0.000 0.901 173 V CB 3.304 35.096 31.823 -0.052 0.000 1.003 173 V HN 0.641 8.672 8.190 -0.265 0.000 0.425 174 S N 3.945 119.774 115.700 0.215 0.000 2.557 174 S HA 0.917 nan 4.470 nan 0.000 0.291 174 S C -2.066 172.594 174.600 0.100 0.000 1.116 174 S CA -1.460 56.849 58.200 0.181 0.000 0.992 174 S CB 2.255 65.578 63.200 0.204 0.000 1.028 174 S HN 0.486 8.928 8.310 0.221 0.000 0.484 175 I N 5.501 126.113 120.570 0.070 0.000 2.498 175 I HA 0.496 nan 4.170 nan 0.000 0.290 175 I C -2.697 173.444 176.117 0.039 0.000 1.032 175 I CA -0.681 60.649 61.300 0.049 0.000 1.073 175 I CB 3.902 41.930 38.000 0.047 0.000 1.251 175 I HN 1.051 9.304 8.210 0.073 0.000 0.426 176 D N 6.954 127.367 120.400 0.022 0.000 2.408 176 D HA 0.751 nan 4.640 nan 0.000 0.243 176 D C -2.570 173.731 176.300 0.001 0.000 1.075 176 D CA -1.314 52.692 54.000 0.010 0.000 0.832 176 D CB 3.532 44.324 40.800 -0.012 0.000 1.162 176 D HN 0.358 8.738 8.370 0.017 0.000 0.515 177 A N 3.570 126.397 122.820 0.012 0.000 2.606 177 A HA 0.843 nan 4.320 nan 0.000 0.293 177 A C -2.635 174.944 177.584 -0.009 0.000 1.082 177 A CA -0.760 51.261 52.037 -0.028 0.000 0.685 177 A CB 4.215 23.160 19.000 -0.091 0.000 1.284 177 A HN 0.868 9.042 8.150 0.040 0.000 0.408 178 V N 0.623 120.490 119.914 -0.078 0.000 2.398 178 V HA 0.361 nan 4.120 nan 0.000 0.286 178 V C -1.125 174.868 176.094 -0.168 0.000 1.026 178 V CA -1.014 61.225 62.300 -0.101 0.000 0.868 178 V CB 1.497 33.201 31.823 -0.199 0.000 0.982 178 V HN 0.553 8.583 8.190 -0.091 0.106 0.443 179 H N 6.864 125.855 119.070 -0.131 0.000 2.556 179 H HA 0.387 nan 4.556 nan 0.000 0.310 179 H C 0.731 175.990 175.328 -0.114 0.000 1.057 179 H CA -0.893 55.126 56.048 -0.048 0.000 1.264 179 H CB 0.878 30.636 29.762 -0.006 0.000 1.404 179 H HN 0.463 8.837 8.280 0.158 0.000 0.462 180 Y N 4.921 125.271 120.300 0.082 0.000 2.574 180 Y HA -0.262 nan 4.550 nan 0.000 0.294 180 Y C 1.278 177.202 175.900 0.039 0.000 1.142 180 Y CA 3.606 61.736 58.100 0.049 0.000 1.314 180 Y CB -0.314 38.162 38.460 0.028 0.000 0.991 180 Y HN 0.748 9.236 8.280 0.348 0.000 0.555 181 C N -5.008 114.394 119.300 0.170 0.000 2.551 181 C HA 0.179 nan 4.460 nan 0.000 0.284 181 C C 0.264 175.230 174.990 -0.040 0.000 1.329 181 C CA -0.097 58.938 59.018 0.028 0.000 1.683 181 C CB -2.105 25.684 27.740 0.081 0.000 1.730 181 C HN 0.176 8.498 8.230 0.233 0.048 0.591 182 V N 1.081 120.994 119.914 -0.001 0.000 3.251 182 V HA 0.067 nan 4.120 nan 0.000 0.239 182 V C 1.065 177.131 176.094 -0.046 0.000 1.332 182 V CA 2.172 64.450 62.300 -0.037 0.000 1.224 182 V CB 1.095 32.894 31.823 -0.040 0.000 1.004 182 V HN -0.192 7.821 8.190 0.028 0.194 0.464 183 K N 0.999 121.358 120.400 -0.067 0.000 2.029 183 K HA -0.124 nan 4.320 nan 0.000 0.205 183 K C 1.417 178.016 176.600 -0.002 0.000 1.042 183 K CA 3.090 59.324 56.287 -0.088 0.000 0.949 183 K CB 0.393 32.733 32.500 -0.267 0.000 0.740 183 K HN -0.049 8.090 8.250 -0.074 0.067 0.442 184 A N -2.536 120.335 122.820 0.085 0.000 2.209 184 A HA -0.111 nan 4.320 nan 0.000 0.212 184 A C -0.878 176.739 177.584 0.054 0.000 1.158 184 A CA 1.422 53.535 52.037 0.128 0.000 0.742 184 A CB 0.426 19.566 19.000 0.233 0.000 0.790 184 A HN -0.069 8.033 8.150 0.113 0.117 0.472 185 R N -6.425 114.082 120.500 0.013 0.000 2.764 185 R HA 0.001 nan 4.340 nan 0.000 0.276 185 R C -0.768 175.505 176.300 -0.045 0.000 1.021 185 R CA -0.254 55.836 56.100 -0.017 0.000 0.870 185 R CB 1.495 31.780 30.300 -0.026 0.000 1.293 185 R HN -0.857 7.363 8.270 0.004 0.052 0.469 186 G N 1.825 110.599 108.800 -0.044 0.000 2.559 186 G HA2 -0.350 nan 3.960 nan 0.000 0.282 186 G HA3 -0.350 nan 3.960 nan 0.000 0.282 186 G C -0.333 174.551 174.900 -0.026 0.000 1.177 186 G CA 0.983 46.057 45.100 -0.043 0.000 0.960 186 G HN 0.257 8.528 8.290 -0.032 0.000 0.540 187 I N 4.738 125.290 120.570 -0.029 0.000 2.928 187 I HA -0.131 nan 4.170 nan 0.000 0.266 187 I C -0.547 175.558 176.117 -0.021 0.000 1.234 187 I CA -0.401 60.885 61.300 -0.023 0.000 1.483 187 I CB 0.241 38.226 38.000 -0.025 0.000 1.097 187 I HN 0.133 8.320 8.210 -0.038 0.000 0.455 188 R N -1.470 119.016 120.500 -0.024 0.000 3.251 188 R HA -0.329 nan 4.340 nan 0.000 0.249 188 R C -1.182 175.104 176.300 -0.023 0.000 0.949 188 R CA 0.532 56.620 56.100 -0.019 0.000 0.645 188 R CB -2.463 27.832 30.300 -0.007 0.000 1.065 188 R HN -0.648 7.567 8.270 -0.029 0.037 0.452 189 D N 0.003 120.383 120.400 -0.034 0.000 2.393 189 D HA 0.074 nan 4.640 nan 0.000 0.232 189 D C -0.565 175.705 176.300 -0.049 0.000 1.192 189 D CA -0.081 53.897 54.000 -0.036 0.000 0.882 189 D CB 0.444 41.220 40.800 -0.039 0.000 1.038 189 D HN -0.396 7.951 8.370 -0.039 0.000 0.499 190 A N 3.995 126.792 122.820 -0.038 0.000 2.168 190 A HA -0.085 nan 4.320 nan 0.000 0.215 190 A C 0.779 178.334 177.584 -0.048 0.000 1.152 190 A CA 1.731 53.742 52.037 -0.044 0.000 0.716 190 A CB 0.455 19.443 19.000 -0.021 0.000 0.794 190 A HN 0.199 8.333 8.150 -0.027 0.000 0.465 191 T N -5.531 108.999 114.554 -0.040 0.000 3.000 191 T HA 0.149 nan 4.350 nan 0.000 0.248 191 T C 0.888 175.565 174.700 -0.037 0.000 1.034 191 T CA -0.479 61.600 62.100 -0.034 0.000 1.060 191 T CB 0.260 69.116 68.868 -0.020 0.000 0.983 191 T HN -0.275 8.148 8.240 -0.036 -0.205 0.482 192 S N 5.192 120.868 115.700 -0.039 0.000 2.573 192 S HA -0.122 nan 4.470 nan 0.000 0.277 192 S C -0.538 174.042 174.600 -0.033 0.000 1.346 192 S CA 0.331 58.511 58.200 -0.034 0.000 1.034 192 S CB 0.750 63.929 63.200 -0.034 0.000 0.879 192 S HN -0.426 8.176 8.310 -0.041 -0.317 0.528 193 A N 1.505 124.315 122.820 -0.018 0.000 2.539 193 A HA 0.402 nan 4.320 nan 0.000 0.296 193 A C -1.247 176.348 177.584 0.019 0.000 1.073 193 A CA -0.297 51.742 52.037 0.002 0.000 0.700 193 A CB 2.455 21.445 19.000 -0.017 0.000 1.296 193 A HN -0.019 8.121 8.150 -0.018 0.000 0.405 194 T N 3.324 117.916 114.554 0.062 0.000 2.823 194 T HA 0.334 nan 4.350 nan 0.000 0.279 194 T C -1.008 173.727 174.700 0.058 0.000 0.998 194 T CA -0.458 61.675 62.100 0.055 0.000 0.994 194 T CB 1.801 70.713 68.868 0.073 0.000 0.960 194 T HN 0.486 8.790 8.240 0.106 0.000 0.448 195 T N 6.337 120.914 114.554 0.037 0.000 2.812 195 T HA 0.663 nan 4.350 nan 0.000 0.282 195 T C -1.102 173.624 174.700 0.044 0.000 0.990 195 T CA -0.370 61.752 62.100 0.036 0.000 0.960 195 T CB 1.586 70.466 68.868 0.019 0.000 0.948 195 T HN 0.296 8.552 8.240 0.026 0.000 0.438 196 T N 2.040 116.626 114.554 0.055 0.000 2.893 196 T HA 0.565 nan 4.350 nan 0.000 0.293 196 T C -2.007 172.735 174.700 0.069 0.000 1.027 196 T CA -1.496 60.638 62.100 0.057 0.000 0.988 196 T CB 2.208 71.111 68.868 0.058 0.000 1.043 196 T HN 0.678 8.952 8.240 0.056 0.000 0.461 197 T N -1.457 113.143 114.554 0.076 0.000 2.912 197 T HA 0.773 nan 4.350 nan 0.000 0.299 197 T C -1.163 173.577 174.700 0.068 0.000 1.052 197 T CA -1.783 60.379 62.100 0.104 0.000 0.996 197 T CB 2.207 71.176 68.868 0.168 0.000 1.070 197 T HN -0.163 8.117 8.240 0.066 0.000 0.465 198 S N 3.668 119.389 115.700 0.035 0.000 2.659 198 S HA 0.439 nan 4.470 nan 0.000 0.312 198 S C -1.323 173.246 174.600 -0.052 0.000 1.114 198 S CA -0.614 57.584 58.200 -0.003 0.000 1.063 198 S CB 1.832 65.018 63.200 -0.023 0.000 0.996 198 S HN 0.812 9.144 8.310 0.037 0.000 0.478 199 L N 4.361 125.569 121.223 -0.024 0.000 2.317 199 L HA 0.750 nan 4.340 nan 0.000 0.281 199 L C -0.882 175.985 176.870 -0.005 0.000 1.024 199 L CA -1.048 53.765 54.840 -0.045 0.000 0.810 199 L CB 1.986 44.076 42.059 0.052 0.000 1.240 199 L HN 0.574 8.810 8.230 0.010 0.000 0.427 200 G N -0.584 108.220 108.800 0.007 0.000 2.533 200 G HA2 0.427 nan 3.960 nan 0.000 0.304 200 G HA3 0.427 nan 3.960 nan 0.000 0.304 200 G C -1.254 173.734 174.900 0.148 0.000 1.263 200 G CA -1.472 43.660 45.100 0.053 0.000 0.964 200 G HN 0.339 8.602 8.290 -0.044 0.000 0.479 201 G N 1.485 110.340 108.800 0.091 0.000 2.614 201 G HA2 -0.475 nan 3.960 nan 0.000 0.303 201 G HA3 -0.475 nan 3.960 nan 0.000 0.303 201 G C 1.454 176.381 174.900 0.044 0.000 1.270 201 G CA 0.989 46.132 45.100 0.073 0.000 0.988 201 G HN -0.073 8.252 8.290 0.058 0.000 0.551 202 L N 2.729 123.933 121.223 -0.032 0.000 2.129 202 L HA -0.440 nan 4.340 nan 0.000 0.212 202 L C 2.389 179.164 176.870 -0.158 0.000 1.087 202 L CA 2.869 57.621 54.840 -0.147 0.000 0.757 202 L CB -0.177 41.712 42.059 -0.283 0.000 0.896 202 L HN 0.212 8.828 8.230 -0.026 -0.401 0.434 203 F N -3.572 116.349 119.950 -0.048 0.000 2.494 203 F HA -0.387 nan 4.527 nan 0.000 0.298 203 F C 1.246 177.027 175.800 -0.031 0.000 1.106 203 F CA 3.232 61.199 58.000 -0.056 0.000 1.452 203 F CB -0.644 38.266 39.000 -0.149 0.000 1.085 203 F HN -0.500 7.839 8.300 0.105 0.025 0.569 204 K N -2.465 118.004 120.400 0.116 0.000 2.344 204 K HA 0.026 nan 4.320 nan 0.000 0.200 204 K C 2.394 179.003 176.600 0.016 0.000 1.132 204 K CA 1.575 57.902 56.287 0.067 0.000 0.935 204 K CB 1.388 33.923 32.500 0.059 0.000 1.089 204 K HN -0.121 8.009 8.250 0.093 0.176 0.496 205 S N 1.128 116.827 115.700 -0.002 0.000 2.338 205 S HA -0.197 nan 4.470 nan 0.000 0.218 205 S C 0.927 175.499 174.600 -0.047 0.000 1.032 205 S CA 3.016 61.202 58.200 -0.023 0.000 0.999 205 S CB 0.173 63.357 63.200 -0.026 0.000 0.905 205 S HN -0.141 8.174 8.310 0.008 0.000 0.439 206 S N 1.929 117.587 115.700 -0.070 0.000 2.422 206 S HA 0.046 nan 4.470 nan 0.000 0.283 206 S C 0.020 174.553 174.600 -0.112 0.000 1.163 206 S CA -1.010 57.136 58.200 -0.090 0.000 1.054 206 S CB 0.414 63.546 63.200 -0.113 0.000 0.967 206 S HN -0.353 7.800 8.310 -0.077 0.111 0.499 207 Q N 9.589 129.309 119.800 -0.134 0.000 2.226 207 Q HA -0.377 nan 4.340 nan 0.000 0.204 207 Q C 1.361 177.219 176.000 -0.236 0.000 0.975 207 Q CA 3.286 58.935 55.803 -0.258 0.000 0.866 207 Q CB -0.083 28.509 28.738 -0.243 0.000 0.915 207 Q HN 0.768 8.976 8.270 -0.103 0.000 0.440 208 N N -0.689 117.946 118.700 -0.108 0.000 2.039 208 N HA -0.238 nan 4.740 nan 0.000 0.193 208 N C 1.795 177.292 175.510 -0.023 0.000 1.044 208 N CA 3.309 56.335 53.050 -0.041 0.000 0.847 208 N CB -0.308 38.157 38.487 -0.037 0.000 1.030 208 N HN -0.272 8.017 8.380 -0.097 0.033 0.422 209 T N 3.497 118.005 114.554 -0.077 0.000 2.674 209 T HA -0.328 nan 4.350 nan 0.000 0.265 209 T C 1.808 176.533 174.700 0.041 0.000 1.039 209 T CA 4.305 66.338 62.100 -0.111 0.000 1.150 209 T CB -0.445 68.226 68.868 -0.327 0.000 0.864 209 T HN -0.650 7.527 8.240 -0.105 0.000 0.427 210 R N 1.410 121.935 120.500 0.042 0.000 2.115 210 R HA -0.517 nan 4.340 nan 0.000 0.239 210 R C 1.929 178.420 176.300 0.319 0.000 1.133 210 R CA 3.808 60.023 56.100 0.191 0.000 0.935 210 R CB -0.085 30.220 30.300 0.009 0.000 0.853 210 R HN 0.223 8.462 8.270 -0.052 0.000 0.433 211 H N -1.865 117.295 119.070 0.150 0.000 2.423 211 H HA -0.237 nan 4.556 nan 0.000 0.297 211 H C 2.759 178.158 175.328 0.120 0.000 1.075 211 H CA 2.361 58.479 56.048 0.116 0.000 1.342 211 H CB 0.015 29.818 29.762 0.068 0.000 1.395 211 H HN -0.182 8.100 8.280 0.004 0.000 0.530 212 E N 0.216 120.568 120.200 0.253 0.000 2.077 212 E HA -0.407 nan 4.350 nan 0.000 0.193 212 E C 2.203 178.950 176.600 0.244 0.000 0.989 212 E CA 2.874 59.392 56.400 0.197 0.000 0.800 212 E CB -0.180 29.614 29.700 0.156 0.000 0.746 212 E HN -0.499 7.911 8.360 0.220 0.081 0.452 213 F N 1.116 121.196 119.950 0.217 0.000 2.084 213 F HA -0.309 nan 4.527 nan 0.000 0.296 213 F C 1.187 177.083 175.800 0.159 0.000 1.111 213 F CA 2.915 61.052 58.000 0.228 0.000 1.224 213 F CB 0.339 39.544 39.000 0.341 0.000 0.991 213 F HN -0.399 8.191 8.300 0.489 0.003 0.471 214 L N -2.662 118.560 121.223 -0.001 0.000 2.079 214 L HA -0.506 nan 4.340 nan 0.000 0.210 214 L C 2.701 179.487 176.870 -0.140 0.000 1.081 214 L CA 2.896 57.655 54.840 -0.136 0.000 0.752 214 L CB -0.594 41.531 42.059 0.109 0.000 0.896 214 L HN 0.020 8.458 8.230 0.347 0.000 0.433 215 R N 0.259 120.734 120.500 -0.041 0.000 2.096 215 R HA -0.270 nan 4.340 nan 0.000 0.235 215 R C 1.084 177.359 176.300 -0.042 0.000 1.127 215 R CA 2.870 58.950 56.100 -0.034 0.000 0.968 215 R CB -0.105 30.204 30.300 0.014 0.000 0.861 215 R HN 0.237 8.418 8.270 0.038 0.112 0.440 216 A N -3.587 119.204 122.820 -0.047 0.000 2.066 216 A HA -0.036 nan 4.320 nan 0.000 0.218 216 A C -0.729 176.856 177.584 0.001 0.000 1.157 216 A CA 0.804 52.852 52.037 0.019 0.000 0.670 216 A CB 0.042 19.056 19.000 0.023 0.000 0.804 216 A HN -0.347 7.672 8.150 -0.054 0.099 0.453 217 V N -2.068 117.717 119.914 -0.215 0.000 2.740 217 V HA -0.198 nan 4.120 nan 0.000 0.303 217 V C 0.178 176.257 176.094 -0.024 0.000 1.054 217 V CA 0.642 62.828 62.300 -0.189 0.000 1.106 217 V CB -0.552 31.067 31.823 -0.339 0.000 0.957 217 V HN -0.792 7.047 8.190 -0.320 0.159 0.486 218 R N 6.091 126.624 120.500 0.054 0.000 1.234 218 R HA -0.376 nan 4.340 nan 0.000 0.419 218 R C -1.972 174.381 176.300 0.088 0.000 1.334 218 R CA 0.311 56.441 56.100 0.050 0.000 1.106 218 R CB -0.357 29.919 30.300 -0.041 0.000 3.296 218 R HN 0.634 8.928 8.270 0.040 0.000 0.499 219 H N 4.736 123.795 119.070 -0.018 0.000 3.017 219 H HA 0.125 nan 4.556 nan 0.000 0.340 219 H C -1.493 173.858 175.328 0.038 0.000 1.014 219 H CA -1.119 54.955 56.048 0.043 0.000 1.341 219 H CB 2.480 32.258 29.762 0.027 0.000 1.739 219 H HN 0.379 8.739 8.280 0.132 0.000 0.506 220 H N 3.798 122.896 119.070 0.047 0.000 2.929 220 H HA -0.081 nan 4.556 nan 0.000 0.317 220 H C 0.453 175.810 175.328 0.048 0.000 1.031 220 H CA 0.737 56.804 56.048 0.032 0.000 1.466 220 H CB 0.431 30.195 29.762 0.003 0.000 1.482 220 H HN 0.329 8.822 8.280 0.354 0.000 0.561 221 N N 0.000 118.763 118.700 0.106 0.000 1.763 221 N HA 0.000 nan 4.740 nan 0.000 0.220 221 N CA 0.000 53.096 53.050 0.076 0.000 0.885 221 N CB 0.000 38.535 38.487 0.081 0.000 1.341 221 N HN 0.000 8.406 8.380 0.044 0.000 0.667