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_E 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 0.000 177.303 177.300 0.004 0.000 1.155 1 P CA 0.000 63.101 63.100 0.001 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 2 S N -1.275 114.428 115.700 0.004 0.000 6.434 2 S HA 0.075 nan 4.470 nan 0.000 0.095 2 S C -1.391 173.216 174.600 0.011 0.000 1.248 2 S CA 0.057 58.263 58.200 0.010 0.000 1.312 2 S CB 0.574 63.779 63.200 0.009 0.000 1.909 2 S HN -0.397 7.914 8.310 0.001 0.000 0.583 3 L N 3.345 124.568 121.223 0.001 0.000 2.350 3 L HA 0.175 nan 4.340 nan 0.000 0.275 3 L C -0.057 176.800 176.870 -0.021 0.000 1.099 3 L CA -0.078 54.757 54.840 -0.008 0.000 0.808 3 L CB 0.729 42.764 42.059 -0.039 0.000 1.149 3 L HN -0.192 8.034 8.230 -0.007 0.000 0.442 4 S N 3.985 119.674 115.700 -0.019 0.000 2.608 4 S HA 0.037 nan 4.470 nan 0.000 0.261 4 S C 0.692 175.259 174.600 -0.056 0.000 1.314 4 S CA -0.104 58.084 58.200 -0.019 0.000 0.992 4 S CB 1.424 64.632 63.200 0.013 0.000 0.935 4 S HN 0.237 8.544 8.310 -0.004 0.000 0.564 5 K N 2.408 122.783 120.400 -0.042 0.000 2.063 5 K HA -0.378 nan 4.320 nan 0.000 0.208 5 K C 2.329 178.875 176.600 -0.089 0.000 1.048 5 K CA 3.767 60.021 56.287 -0.054 0.000 0.928 5 K CB -0.252 32.229 32.500 -0.031 0.000 0.713 5 K HN 0.693 8.930 8.250 -0.022 0.000 0.442 6 E N -1.092 119.058 120.200 -0.083 0.000 2.031 6 E HA -0.285 nan 4.350 nan 0.000 0.193 6 E C 1.959 178.331 176.600 -0.379 0.000 0.994 6 E CA 3.058 59.382 56.400 -0.128 0.000 0.800 6 E CB -0.879 28.829 29.700 0.014 0.000 0.752 6 E HN 0.139 8.459 8.360 -0.043 0.014 0.447 7 A N -0.836 121.684 122.820 -0.499 0.000 1.873 7 A HA -0.361 nan 4.320 nan 0.000 0.218 7 A C 2.045 179.349 177.584 -0.467 0.000 1.193 7 A CA 3.063 54.661 52.037 -0.731 0.000 0.629 7 A CB -0.968 17.843 19.000 -0.314 0.000 0.826 7 A HN -0.415 7.567 8.150 -0.279 0.000 0.447 8 A N -1.639 121.015 122.820 -0.277 0.000 1.865 8 A HA -0.356 nan 4.320 nan 0.000 0.217 8 A C 2.051 179.528 177.584 -0.178 0.000 1.191 8 A CA 3.086 55.006 52.037 -0.195 0.000 0.623 8 A CB -0.865 18.065 19.000 -0.118 0.000 0.826 8 A HN -0.217 7.802 8.150 -0.219 0.000 0.444 9 L N -1.903 119.221 121.223 -0.165 0.000 1.990 9 L HA -0.512 nan 4.340 nan 0.000 0.213 9 L C 2.341 179.138 176.870 -0.123 0.000 1.072 9 L CA 3.343 58.108 54.840 -0.124 0.000 0.755 9 L CB -0.437 41.565 42.059 -0.094 0.000 0.889 9 L HN -0.016 8.114 8.230 -0.165 0.000 0.432 10 V N -1.073 118.748 119.914 -0.154 0.000 2.255 10 V HA -0.551 nan 4.120 nan 0.000 0.247 10 V C 1.926 178.011 176.094 -0.015 0.000 1.051 10 V CA 4.694 66.969 62.300 -0.041 0.000 1.018 10 V CB -1.042 30.774 31.823 -0.012 0.000 0.641 10 V HN 0.340 8.386 8.190 -0.241 0.000 0.445 11 H N -0.324 118.560 119.070 -0.310 0.000 2.289 11 H HA -0.476 nan 4.556 nan 0.000 0.296 11 H C 1.944 177.156 175.328 -0.195 0.000 1.091 11 H CA 3.929 59.720 56.048 -0.428 0.000 1.274 11 H CB -0.132 29.070 29.762 -0.932 0.000 1.364 11 H HN 0.169 8.278 8.280 -0.284 0.000 0.490 12 E N -1.045 118.950 120.200 -0.341 0.000 2.058 12 E HA -0.484 nan 4.350 nan 0.000 0.194 12 E C 2.271 178.744 176.600 -0.212 0.000 0.997 12 E CA 3.010 59.224 56.400 -0.309 0.000 0.801 12 E CB -0.158 29.440 29.700 -0.169 0.000 0.746 12 E HN -0.077 8.158 8.360 -0.208 0.000 0.450 13 A N -0.039 122.702 122.820 -0.131 0.000 1.892 13 A HA -0.290 nan 4.320 nan 0.000 0.218 13 A C 2.250 179.791 177.584 -0.071 0.000 1.188 13 A CA 3.219 55.209 52.037 -0.078 0.000 0.631 13 A CB -0.795 18.180 19.000 -0.043 0.000 0.822 13 A HN 0.003 8.081 8.150 -0.120 0.000 0.447 14 L N -2.389 118.800 121.223 -0.057 0.000 2.017 14 L HA -0.455 nan 4.340 nan 0.000 0.208 14 L C 2.392 179.224 176.870 -0.064 0.000 1.073 14 L CA 3.223 58.051 54.840 -0.021 0.000 0.745 14 L CB -0.444 41.672 42.059 0.094 0.000 0.894 14 L HN 0.023 8.224 8.230 -0.048 0.000 0.432 15 V N -1.010 118.807 119.914 -0.163 0.000 2.287 15 V HA -0.482 nan 4.120 nan 0.000 0.248 15 V C 2.571 178.604 176.094 -0.102 0.000 1.053 15 V CA 3.868 66.070 62.300 -0.163 0.000 1.027 15 V CB -1.216 30.427 31.823 -0.301 0.000 0.646 15 V HN -0.009 8.022 8.190 -0.264 0.000 0.447 16 A N 0.300 123.057 122.820 -0.105 0.000 1.883 16 A HA -0.273 nan 4.320 nan 0.000 0.217 16 A C 1.596 179.151 177.584 -0.048 0.000 1.186 16 A CA 2.967 54.961 52.037 -0.071 0.000 0.624 16 A CB -0.364 18.595 19.000 -0.068 0.000 0.822 16 A HN 0.441 8.510 8.150 -0.135 0.000 0.444 17 R N -3.328 117.145 120.500 -0.044 0.000 2.276 17 R HA 0.036 nan 4.340 nan 0.000 0.203 17 R C 0.050 176.337 176.300 -0.022 0.000 1.017 17 R CA -0.637 55.446 56.100 -0.029 0.000 1.010 17 R CB -0.022 30.262 30.300 -0.027 0.000 0.900 17 R HN -0.109 8.130 8.270 -0.052 0.000 0.469 18 G N -2.865 105.920 108.800 -0.025 0.000 2.147 18 G HA2 -0.330 nan 3.960 nan 0.000 0.244 18 G HA3 -0.330 nan 3.960 nan 0.000 0.244 18 G C -0.004 174.896 174.900 -0.000 0.000 1.005 18 G CA 0.500 45.593 45.100 -0.013 0.000 0.713 18 G HN -0.508 7.566 8.290 -0.037 0.193 0.515 19 L N -1.622 119.602 121.223 0.001 0.000 2.700 19 L HA 0.179 nan 4.340 nan 0.000 0.234 19 L C -0.705 176.194 176.870 0.048 0.000 1.156 19 L CA -0.809 54.039 54.840 0.013 0.000 0.946 19 L CB 0.142 42.196 42.059 -0.008 0.000 1.216 19 L HN -0.172 8.022 8.230 -0.009 0.030 0.493 20 E N -2.248 117.993 120.200 0.069 0.000 2.373 20 E HA -0.014 nan 4.350 nan 0.000 0.263 20 E C -0.053 176.618 176.600 0.119 0.000 1.073 20 E CA -0.286 56.200 56.400 0.144 0.000 0.894 20 E CB 1.082 30.881 29.700 0.164 0.000 1.008 20 E HN -0.527 7.789 8.360 0.040 0.068 0.420 21 T N 5.337 119.978 114.554 0.146 0.000 2.916 21 T HA 0.152 nan 4.350 nan 0.000 0.303 21 T C -1.873 172.863 174.700 0.060 0.000 1.025 21 T CA -0.572 61.575 62.100 0.079 0.000 1.142 21 T CB -0.350 68.550 68.868 0.053 0.000 0.947 21 T HN 0.261 8.629 8.240 0.215 0.000 0.544 22 P HA -0.087 nan 4.420 nan 0.000 0.254 22 P C -1.438 175.865 177.300 0.005 0.000 1.186 22 P CA 0.488 63.595 63.100 0.010 0.000 0.868 22 P CB -0.162 31.530 31.700 -0.015 0.000 0.856 23 L N 2.943 124.183 121.223 0.029 0.000 2.381 23 L HA 0.310 nan 4.340 nan 0.000 0.268 23 L C -0.354 176.529 176.870 0.022 0.000 0.997 23 L CA -0.602 54.253 54.840 0.024 0.000 0.818 23 L CB 2.522 44.614 42.059 0.055 0.000 1.310 23 L HN 0.025 8.284 8.230 0.047 0.000 0.416 24 R N 3.466 123.969 120.500 0.005 0.000 2.407 24 R HA 0.430 nan 4.340 nan 0.000 0.303 24 R C -1.887 174.414 176.300 0.000 0.000 0.981 24 R CA -2.623 53.476 56.100 -0.002 0.000 0.905 24 R CB 0.325 30.615 30.300 -0.018 0.000 1.099 24 R HN 0.226 8.494 8.270 -0.003 0.000 0.459 25 P HA 0.055 nan 4.420 nan 0.000 0.267 25 P C -1.802 175.487 177.300 -0.017 0.000 1.200 25 P CA -1.191 61.908 63.100 -0.000 0.000 0.772 25 P CB -0.098 31.600 31.700 -0.003 0.000 0.855 26 P HA -0.124 nan 4.420 nan 0.000 0.243 26 P C -0.057 177.215 177.300 -0.046 0.000 1.134 26 P CA 0.341 63.437 63.100 -0.007 0.000 1.109 26 P CB -0.499 31.210 31.700 0.015 0.000 1.140 27 V N 4.401 124.259 119.914 -0.092 0.000 2.311 27 V HA -0.351 nan 4.120 nan 0.000 0.259 27 V C 0.534 176.345 176.094 -0.471 0.000 1.086 27 V CA 2.000 64.146 62.300 -0.256 0.000 1.078 27 V CB -0.415 31.279 31.823 -0.215 0.000 0.668 27 V HN 0.702 8.857 8.190 -0.058 0.000 0.452 28 H N -5.065 114.018 119.070 0.021 0.000 3.046 28 H HA 0.199 nan 4.556 nan 0.000 0.361 28 H C -1.333 174.007 175.328 0.021 0.000 1.235 28 H CA -1.408 54.652 56.048 0.020 0.000 1.146 28 H CB 2.464 32.238 29.762 0.020 0.000 1.859 28 H HN -0.586 7.679 8.280 0.008 0.020 0.548 29 E N 2.745 123.042 120.200 0.162 0.000 1.800 29 E HA -0.119 nan 4.350 nan 0.000 0.262 29 E C -0.838 175.810 176.600 0.080 0.000 1.219 29 E CA 0.360 56.814 56.400 0.091 0.000 1.051 29 E CB -0.983 28.757 29.700 0.066 0.000 1.074 29 E HN 0.315 8.786 8.360 0.185 0.000 0.433 30 M N 3.713 123.362 119.600 0.081 0.000 2.300 30 M HA 0.072 nan 4.480 nan 0.000 0.348 30 M C -0.486 175.846 176.300 0.053 0.000 1.151 30 M CA -0.652 54.689 55.300 0.068 0.000 1.046 30 M CB 1.654 34.303 32.600 0.081 0.000 1.647 30 M HN -0.268 8.054 8.290 0.083 0.018 0.451 31 D N 3.220 123.646 120.400 0.043 0.000 2.341 31 D HA 0.077 nan 4.640 nan 0.000 0.245 31 D C 0.445 176.771 176.300 0.042 0.000 1.106 31 D CA 0.416 54.438 54.000 0.036 0.000 0.905 31 D CB 0.965 41.781 40.800 0.027 0.000 1.202 31 D HN -0.051 8.343 8.370 0.040 0.000 0.426 32 N N 2.165 120.890 118.700 0.042 0.000 2.205 32 N HA -0.395 nan 4.740 nan 0.000 0.186 32 N C 1.869 177.406 175.510 0.046 0.000 1.015 32 N CA 3.390 56.469 53.050 0.049 0.000 0.862 32 N CB -0.188 38.327 38.487 0.046 0.000 0.986 32 N HN 0.584 8.987 8.380 0.038 0.000 0.429 33 E N -1.979 118.241 120.200 0.033 0.000 2.051 33 E HA -0.325 nan 4.350 nan 0.000 0.192 33 E C 2.254 178.871 176.600 0.029 0.000 0.991 33 E CA 4.002 60.416 56.400 0.025 0.000 0.799 33 E CB -0.443 29.266 29.700 0.014 0.000 0.748 33 E HN 0.661 9.018 8.360 0.030 0.021 0.449 34 T N -2.601 111.973 114.554 0.032 0.000 2.857 34 T HA -0.130 nan 4.350 nan 0.000 0.266 34 T C 2.112 176.842 174.700 0.050 0.000 1.048 34 T CA 3.322 65.442 62.100 0.034 0.000 1.139 34 T CB -0.736 68.151 68.868 0.032 0.000 0.874 34 T HN -0.436 7.729 8.240 0.032 0.094 0.455 35 R N 1.676 122.214 120.500 0.063 0.000 2.083 35 R HA -0.399 nan 4.340 nan 0.000 0.237 35 R C 2.236 178.591 176.300 0.092 0.000 1.137 35 R CA 3.860 60.011 56.100 0.085 0.000 0.951 35 R CB -0.218 30.136 30.300 0.091 0.000 0.851 35 R HN 0.048 8.353 8.270 0.058 0.000 0.434 36 K N -0.656 119.791 120.400 0.078 0.000 2.009 36 K HA -0.376 nan 4.320 nan 0.000 0.210 36 K C 2.561 179.200 176.600 0.065 0.000 1.049 36 K CA 3.564 59.896 56.287 0.075 0.000 0.929 36 K CB -0.231 32.303 32.500 0.057 0.000 0.714 36 K HN 0.381 8.563 8.250 0.068 0.108 0.440 37 S N 0.025 115.754 115.700 0.049 0.000 2.383 37 S HA -0.315 nan 4.470 nan 0.000 0.229 37 S C 2.230 176.844 174.600 0.023 0.000 1.030 37 S CA 3.596 61.820 58.200 0.040 0.000 1.002 37 S CB -0.557 62.655 63.200 0.021 0.000 0.829 37 S HN -0.235 8.100 8.310 0.043 0.000 0.467 38 L N 2.114 123.355 121.223 0.030 0.000 2.027 38 L HA -0.298 nan 4.340 nan 0.000 0.206 38 L C 2.181 179.078 176.870 0.046 0.000 1.074 38 L CA 2.943 57.788 54.840 0.007 0.000 0.745 38 L CB -0.379 41.722 42.059 0.070 0.000 0.898 38 L HN -0.124 8.132 8.230 0.046 0.002 0.433 39 I N -0.905 119.745 120.570 0.133 0.000 2.226 39 I HA -0.619 nan 4.170 nan 0.000 0.245 39 I C 1.744 177.917 176.117 0.094 0.000 1.100 39 I CA 4.117 65.527 61.300 0.183 0.000 1.374 39 I CB -0.494 37.607 38.000 0.168 0.000 1.057 39 I HN 0.227 8.509 8.210 0.120 0.000 0.413 40 A N -1.180 121.665 122.820 0.042 0.000 1.908 40 A HA -0.300 nan 4.320 nan 0.000 0.218 40 A C 2.053 179.621 177.584 -0.026 0.000 1.181 40 A CA 3.470 55.511 52.037 0.007 0.000 0.627 40 A CB -1.077 17.970 19.000 0.078 0.000 0.818 40 A HN 0.608 8.791 8.150 0.055 0.000 0.445 41 G N -1.723 107.042 108.800 -0.058 0.000 2.459 41 G HA2 -0.380 nan 3.960 nan 0.000 0.217 41 G HA3 -0.380 nan 3.960 nan 0.000 0.217 41 G C 1.426 176.246 174.900 -0.132 0.000 1.183 41 G CA 2.242 47.264 45.100 -0.130 0.000 0.776 41 G HN -0.006 8.179 8.290 -0.045 0.078 0.552 42 H N 2.511 121.588 119.070 0.013 0.000 2.387 42 H HA -0.162 nan 4.556 nan 0.000 0.299 42 H C 2.614 177.943 175.328 0.000 0.000 1.090 42 H CA 3.355 59.411 56.048 0.013 0.000 1.332 42 H CB -0.191 29.590 29.762 0.031 0.000 1.386 42 H HN -0.314 7.842 8.280 -0.206 0.000 0.516 43 M N -1.176 118.480 119.600 0.093 0.000 2.159 43 M HA -0.255 nan 4.480 nan 0.000 0.263 43 M C 2.396 178.691 176.300 -0.009 0.000 1.063 43 M CA 1.954 57.267 55.300 0.023 0.000 1.110 43 M CB -1.541 31.033 32.600 -0.043 0.000 1.374 43 M HN 0.266 8.536 8.290 0.089 0.073 0.411 44 T N 3.010 117.544 114.554 -0.033 0.000 2.684 44 T HA -0.390 nan 4.350 nan 0.000 0.267 44 T C 2.225 176.916 174.700 -0.016 0.000 1.036 44 T CA 5.249 67.320 62.100 -0.047 0.000 1.148 44 T CB -0.785 68.048 68.868 -0.058 0.000 0.863 44 T HN 0.369 8.514 8.240 -0.040 0.071 0.436 45 E N 1.195 121.399 120.200 0.006 0.000 2.038 45 E HA -0.345 nan 4.350 nan 0.000 0.195 45 E C 2.295 178.911 176.600 0.027 0.000 1.000 45 E CA 3.013 59.427 56.400 0.025 0.000 0.803 45 E CB -0.614 29.122 29.700 0.059 0.000 0.750 45 E HN -0.439 7.924 8.360 0.005 0.000 0.448 46 I N 0.185 120.779 120.570 0.039 0.000 2.163 46 I HA -0.569 nan 4.170 nan 0.000 0.243 46 I C 2.295 178.421 176.117 0.016 0.000 1.085 46 I CA 3.897 65.216 61.300 0.032 0.000 1.347 46 I CB -0.168 37.857 38.000 0.041 0.000 1.044 46 I HN 0.063 8.307 8.210 0.056 0.000 0.408 47 M N -2.014 117.589 119.600 0.004 0.000 2.159 47 M HA -0.522 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 4.178 59.474 55.300 -0.006 0.000 1.110 47 M CB -0.355 32.230 32.600 -0.025 0.000 1.374 47 M HN 0.141 8.432 8.290 0.002 0.000 0.411 48 Q N -0.610 119.188 119.800 -0.004 0.000 2.123 48 Q HA -0.225 nan 4.340 nan 0.000 0.199 48 Q C 3.278 179.280 176.000 0.003 0.000 0.966 48 Q CA 2.938 58.740 55.803 -0.002 0.000 0.845 48 Q CB -0.012 28.724 28.738 -0.003 0.000 0.907 48 Q HN -0.089 8.087 8.270 -0.004 0.091 0.439 49 L N -0.120 121.108 121.223 0.008 0.000 2.191 49 L HA -0.286 nan 4.340 nan 0.000 0.212 49 L C 1.445 178.320 176.870 0.009 0.000 1.103 49 L CA 2.835 57.681 54.840 0.010 0.000 0.769 49 L CB -0.065 42.003 42.059 0.015 0.000 0.908 49 L HN 0.168 8.321 8.230 0.010 0.083 0.438 50 L N -4.778 116.450 121.223 0.008 0.000 2.591 50 L HA -0.036 nan 4.340 nan 0.000 0.228 50 L C -0.152 176.721 176.870 0.005 0.000 1.133 50 L CA 0.087 54.932 54.840 0.008 0.000 0.880 50 L CB -0.039 42.026 42.059 0.010 0.000 1.033 50 L HN -0.526 7.577 8.230 0.008 0.131 0.450 51 N N -3.927 114.775 118.700 0.003 0.000 2.782 51 N HA -0.333 nan 4.740 nan 0.000 0.251 51 N C -0.488 175.021 175.510 -0.002 0.000 1.101 51 N CA 1.160 54.211 53.050 0.001 0.000 0.764 51 N CB -1.684 36.804 38.487 0.002 0.000 1.122 51 N HN -0.171 7.999 8.380 0.003 0.212 0.561 52 L N -0.521 120.700 121.223 -0.004 0.000 2.380 52 L HA 0.017 nan 4.340 nan 0.000 0.273 52 L C 0.258 177.122 176.870 -0.010 0.000 1.138 52 L CA 0.027 54.862 54.840 -0.007 0.000 0.832 52 L CB 0.485 42.538 42.059 -0.011 0.000 1.124 52 L HN -0.513 7.691 8.230 -0.004 0.024 0.454 53 D N 3.421 123.815 120.400 -0.010 0.000 2.470 53 D HA 0.000 nan 4.640 nan 0.000 0.226 53 D C 0.777 177.069 176.300 -0.015 0.000 1.196 53 D CA -0.839 53.155 54.000 -0.010 0.000 0.979 53 D CB -0.728 40.068 40.800 -0.007 0.000 1.059 53 D HN 0.252 8.617 8.370 -0.008 0.000 0.515 54 L N 4.275 125.487 121.223 -0.019 0.000 2.549 54 L HA -0.228 nan 4.340 nan 0.000 0.230 54 L C 0.519 177.377 176.870 -0.021 0.000 1.162 54 L CA 1.612 56.435 54.840 -0.028 0.000 0.834 54 L CB -0.645 41.392 42.059 -0.036 0.000 0.947 54 L HN -0.161 8.058 8.230 -0.017 0.000 0.452 55 A N -2.421 120.391 122.820 -0.013 0.000 2.169 55 A HA -0.039 nan 4.320 nan 0.000 0.212 55 A C 0.138 177.718 177.584 -0.006 0.000 1.153 55 A CA -0.101 51.932 52.037 -0.007 0.000 0.756 55 A CB 0.463 19.461 19.000 -0.004 0.000 0.813 55 A HN -0.558 7.745 8.150 -0.011 -0.159 0.471 56 D N 0.076 120.471 120.400 -0.008 0.000 2.417 56 D HA -0.133 nan 4.640 nan 0.000 0.250 56 D C 1.074 177.370 176.300 -0.006 0.000 1.166 56 D CA 0.624 54.620 54.000 -0.007 0.000 0.881 56 D CB 1.537 42.332 40.800 -0.009 0.000 1.164 56 D HN -0.561 7.645 8.370 -0.011 0.157 0.467 57 D N 6.031 126.430 120.400 -0.002 0.000 2.170 57 D HA -0.420 nan 4.640 nan 0.000 0.193 57 D C 1.241 177.541 176.300 -0.000 0.000 1.004 57 D CA 3.361 57.361 54.000 0.001 0.000 0.860 57 D CB -0.398 40.403 40.800 0.001 0.000 0.931 57 D HN 0.501 8.869 8.370 -0.002 0.000 0.448 58 S N -0.080 115.617 115.700 -0.005 0.000 2.325 58 S HA -0.135 nan 4.470 nan 0.000 0.214 58 S C 2.170 176.761 174.600 -0.015 0.000 1.031 58 S CA 2.381 60.576 58.200 -0.008 0.000 0.972 58 S CB 0.344 63.538 63.200 -0.009 0.000 0.908 58 S HN -0.770 7.670 8.310 -0.006 -0.134 0.453 59 L N 1.826 123.037 121.223 -0.020 0.000 2.129 59 L HA -0.392 nan 4.340 nan 0.000 0.212 59 L C 2.477 179.316 176.870 -0.051 0.000 1.087 59 L CA 2.526 57.345 54.840 -0.033 0.000 0.757 59 L CB -0.284 41.757 42.059 -0.029 0.000 0.896 59 L HN -0.638 7.820 8.230 -0.016 -0.238 0.434 60 M N -0.511 119.067 119.600 -0.037 0.000 2.116 60 M HA -0.483 nan 4.480 nan 0.000 0.255 60 M C 1.199 177.450 176.300 -0.081 0.000 1.075 60 M CA 3.516 58.792 55.300 -0.041 0.000 1.087 60 M CB 0.015 32.615 32.600 -0.000 0.000 1.340 60 M HN 0.133 8.391 8.290 -0.022 0.019 0.402 61 E N -5.141 115.038 120.200 -0.036 0.000 2.474 61 E HA 0.108 nan 4.350 nan 0.000 0.195 61 E C 1.230 177.768 176.600 -0.103 0.000 1.039 61 E CA 0.404 56.802 56.400 -0.002 0.000 0.881 61 E CB 0.253 30.038 29.700 0.141 0.000 0.970 61 E HN -0.548 7.789 8.360 -0.014 0.015 0.486 62 T N 3.255 117.734 114.554 -0.124 0.000 2.720 62 T HA -0.101 nan 4.350 nan 0.000 0.268 62 T C -0.727 173.877 174.700 -0.161 0.000 1.037 62 T CA 6.748 68.780 62.100 -0.112 0.000 1.144 62 T CB -2.219 66.597 68.868 -0.086 0.000 0.864 62 T HN -0.105 7.903 8.240 -0.111 0.165 0.444 63 P HA -0.160 nan 4.420 nan 0.000 0.218 63 P C 1.699 178.895 177.300 -0.172 0.000 1.149 63 P CA 3.347 66.308 63.100 -0.231 0.000 0.817 63 P CB -0.271 31.262 31.700 -0.279 0.000 0.785 64 H N -1.474 117.565 119.070 -0.053 0.000 2.299 64 H HA -0.235 nan 4.556 nan 0.000 0.302 64 H C 2.551 177.842 175.328 -0.061 0.000 1.078 64 H CA 3.669 59.688 56.048 -0.047 0.000 1.323 64 H CB -0.205 29.537 29.762 -0.034 0.000 1.381 64 H HN -0.735 7.119 8.280 -0.528 0.108 0.498 65 R N -0.611 119.917 120.500 0.047 0.000 2.103 65 R HA -0.409 nan 4.340 nan 0.000 0.242 65 R C 2.656 178.912 176.300 -0.073 0.000 1.142 65 R CA 3.667 59.761 56.100 -0.010 0.000 0.960 65 R CB -0.251 30.036 30.300 -0.022 0.000 0.858 65 R HN -0.028 8.269 8.270 0.045 0.000 0.439 66 I N -0.904 119.583 120.570 -0.138 0.000 2.252 66 I HA -0.458 nan 4.170 nan 0.000 0.245 66 I C 1.385 177.284 176.117 -0.365 0.000 1.102 66 I CA 3.650 64.772 61.300 -0.296 0.000 1.385 66 I CB -0.345 37.440 38.000 -0.358 0.000 1.064 66 I HN 0.327 8.463 8.210 -0.123 0.000 0.414 67 A N -0.415 122.286 122.820 -0.197 0.000 1.883 67 A HA -0.397 nan 4.320 nan 0.000 0.217 67 A C 1.533 179.116 177.584 -0.001 0.000 1.186 67 A CA 3.514 55.501 52.037 -0.083 0.000 0.624 67 A CB -1.067 17.935 19.000 0.004 0.000 0.822 67 A HN -0.071 7.996 8.150 -0.139 0.000 0.444 68 K N -1.110 119.289 120.400 -0.001 0.000 2.032 68 K HA -0.364 nan 4.320 nan 0.000 0.209 68 K C 1.917 178.528 176.600 0.019 0.000 1.048 68 K CA 3.089 59.386 56.287 0.017 0.000 0.927 68 K CB -0.049 32.456 32.500 0.008 0.000 0.712 68 K HN -0.187 8.058 8.250 -0.008 0.000 0.441 69 M N -0.162 119.431 119.600 -0.011 0.000 2.065 69 M HA -0.453 nan 4.480 nan 0.000 0.259 69 M C 2.578 178.914 176.300 0.060 0.000 1.069 69 M CA 3.744 59.041 55.300 -0.007 0.000 1.110 69 M CB 0.008 32.588 32.600 -0.033 0.000 1.328 69 M HN -0.207 8.057 8.290 -0.043 0.000 0.405 70 Y N -2.275 117.967 120.300 -0.096 0.000 2.070 70 Y HA -0.390 nan 4.550 nan 0.000 0.280 70 Y C 2.687 178.629 175.900 0.069 0.000 1.148 70 Y CA 1.650 59.717 58.100 -0.055 0.000 1.125 70 Y CB -1.233 37.346 38.460 0.199 0.000 0.975 70 Y HN -0.060 8.294 8.280 0.123 0.000 0.492 71 V N -0.962 119.112 119.914 0.265 0.000 2.270 71 V HA -0.398 nan 4.120 nan 0.000 0.245 71 V C 1.708 177.860 176.094 0.096 0.000 1.043 71 V CA 3.427 65.831 62.300 0.173 0.000 1.014 71 V CB -0.668 31.238 31.823 0.137 0.000 0.645 71 V HN -0.210 8.132 8.190 0.253 0.000 0.447 72 D N -3.237 117.199 120.400 0.060 0.000 2.216 72 D HA 0.052 nan 4.640 nan 0.000 0.208 72 D C 0.827 177.126 176.300 -0.001 0.000 0.960 72 D CA 2.081 56.097 54.000 0.027 0.000 0.861 72 D CB 0.458 41.268 40.800 0.017 0.000 0.985 72 D HN 0.160 8.462 8.370 0.064 0.106 0.493 73 E N -0.778 119.408 120.200 -0.024 0.000 2.611 73 E HA 0.105 nan 4.350 nan 0.000 0.284 73 E C 2.238 178.761 176.600 -0.128 0.000 0.800 73 E CA 0.580 56.941 56.400 -0.067 0.000 1.264 73 E CB 0.937 30.594 29.700 -0.071 0.000 1.735 73 E HN -0.579 7.679 8.360 -0.009 0.096 0.526 74 I N -2.122 118.308 120.570 -0.233 0.000 2.479 74 I HA -0.316 nan 4.170 nan 0.000 0.258 74 I C 0.328 176.184 176.117 -0.434 0.000 1.165 74 I CA 2.979 64.035 61.300 -0.407 0.000 1.422 74 I CB 0.030 37.658 38.000 -0.620 0.000 1.087 74 I HN -0.399 7.686 8.210 -0.209 0.000 0.441 75 F N -3.405 116.457 119.950 -0.147 0.000 2.698 75 F HA 0.432 nan 4.527 nan 0.000 0.304 75 F C 0.657 176.353 175.800 -0.174 0.000 1.108 75 F CA -2.683 55.197 58.000 -0.200 0.000 1.263 75 F CB -0.073 38.795 39.000 -0.219 0.000 1.013 75 F HN -0.598 7.563 8.300 -0.182 0.030 0.532 76 S N 2.618 118.312 115.700 -0.009 0.000 2.442 76 S HA -0.234 nan 4.470 nan 0.000 0.236 76 S C 2.626 177.140 174.600 -0.143 0.000 1.007 76 S CA 3.451 61.630 58.200 -0.036 0.000 0.965 76 S CB -0.734 62.453 63.200 -0.021 0.000 0.773 76 S HN 0.318 8.447 8.310 -0.046 0.153 0.504 77 G N 1.479 110.075 108.800 -0.340 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 0.180 174.564 174.900 -0.860 0.000 1.124 77 G CA 1.387 45.917 45.100 -0.949 0.000 0.776 77 G HN 0.149 8.242 8.290 -0.256 0.043 0.547 78 L N -2.282 118.713 121.223 -0.381 0.000 2.376 78 L HA -0.199 nan 4.340 nan 0.000 0.219 78 L C -0.184 176.593 176.870 -0.155 0.000 1.133 78 L CA 0.926 55.618 54.840 -0.245 0.000 0.816 78 L CB 0.011 41.993 42.059 -0.128 0.000 0.933 78 L HN -0.618 7.312 8.230 -0.243 0.155 0.449 79 D N -1.489 118.851 120.400 -0.100 0.000 2.392 79 D HA 0.150 nan 4.640 nan 0.000 0.228 79 D C -0.148 176.221 176.300 0.114 0.000 1.074 79 D CA -1.789 52.229 54.000 0.029 0.000 0.838 79 D CB 0.612 41.443 40.800 0.051 0.000 1.067 79 D HN -0.660 7.483 8.370 -0.120 0.155 0.511 80 Y N 5.273 125.668 120.300 0.159 0.000 2.716 80 Y HA -0.337 nan 4.550 nan 0.000 0.302 80 Y C 0.919 176.865 175.900 0.077 0.000 1.160 80 Y CA 2.132 60.329 58.100 0.162 0.000 1.362 80 Y CB -0.579 37.873 38.460 -0.014 0.000 0.988 80 Y HN 0.574 9.038 8.280 0.308 0.000 0.546 81 A N -0.201 122.725 122.820 0.176 0.000 2.119 81 A HA -0.169 nan 4.320 nan 0.000 0.217 81 A C 0.872 178.512 177.584 0.094 0.000 1.153 81 A CA 2.153 54.255 52.037 0.108 0.000 0.692 81 A CB -0.750 18.297 19.000 0.078 0.000 0.799 81 A HN -0.187 8.278 8.150 0.164 -0.217 0.458 82 N N -2.377 116.400 118.700 0.127 0.000 2.322 82 N HA 0.025 nan 4.740 nan 0.000 0.194 82 N C -0.885 174.609 175.510 -0.027 0.000 1.126 82 N CA -0.292 52.821 53.050 0.105 0.000 0.845 82 N CB 0.834 39.427 38.487 0.177 0.000 0.976 82 N HN -0.283 8.052 8.380 0.179 0.152 0.475 83 F N 2.921 122.644 119.950 -0.379 0.000 2.529 83 F HA -0.049 nan 4.527 nan 0.000 0.365 83 F C -1.826 173.734 175.800 -0.400 0.000 1.102 83 F CA -1.826 55.681 58.000 -0.822 0.000 1.271 83 F CB 1.194 39.825 39.000 -0.616 0.000 1.120 83 F HN -0.739 7.419 8.300 0.069 0.183 0.579 84 P HA 0.025 nan 4.420 nan 0.000 0.272 84 P C -1.967 175.233 177.300 -0.166 0.000 1.230 84 P CA -0.623 62.235 63.100 -0.403 0.000 0.788 84 P CB 0.783 32.200 31.700 -0.473 0.000 0.949 85 K N -0.088 120.265 120.400 -0.079 0.000 2.316 85 K HA 0.015 nan 4.320 nan 0.000 0.289 85 K C -0.653 175.939 176.600 -0.013 0.000 1.070 85 K CA -0.291 55.992 56.287 -0.008 0.000 0.928 85 K CB 0.273 32.767 32.500 -0.009 0.000 1.039 85 K HN 0.175 8.369 8.250 -0.093 0.000 0.480 86 I N 3.722 124.312 120.570 0.033 0.000 2.365 86 I HA 0.032 nan 4.170 nan 0.000 0.291 86 I C -0.763 175.366 176.117 0.020 0.000 1.004 86 I CA -0.648 60.668 61.300 0.027 0.000 1.311 86 I CB 1.180 39.228 38.000 0.080 0.000 1.401 86 I HN 0.236 8.491 8.210 0.075 0.000 0.491 87 T N 5.158 119.718 114.554 0.010 0.000 2.848 87 T HA 0.360 nan 4.350 nan 0.000 0.285 87 T C -1.727 172.982 174.700 0.016 0.000 0.995 87 T CA -1.262 60.845 62.100 0.013 0.000 0.970 87 T CB 1.666 70.540 68.868 0.009 0.000 0.976 87 T HN 0.130 8.371 8.240 0.001 0.000 0.441 88 L N 3.120 124.355 121.223 0.020 0.000 2.381 88 L HA 0.952 nan 4.340 nan 0.000 0.268 88 L C -0.626 176.262 176.870 0.030 0.000 0.997 88 L CA -1.269 53.587 54.840 0.026 0.000 0.818 88 L CB 2.661 44.734 42.059 0.023 0.000 1.310 88 L HN 0.164 8.406 8.230 0.019 0.000 0.416 89 I N -1.672 118.922 120.570 0.040 0.000 2.493 89 I HA 0.447 nan 4.170 nan 0.000 0.298 89 I C -0.987 175.155 176.117 0.041 0.000 0.998 89 I CA -1.872 59.449 61.300 0.036 0.000 1.137 89 I CB 3.047 41.069 38.000 0.036 0.000 1.310 89 I HN 0.880 9.120 8.210 0.050 0.000 0.445 90 E N 4.352 124.572 120.200 0.033 0.000 2.415 90 E HA -0.242 nan 4.350 nan 0.000 0.263 90 E C -0.199 176.423 176.600 0.036 0.000 0.995 90 E CA 0.483 56.902 56.400 0.032 0.000 0.915 90 E CB 0.662 30.376 29.700 0.024 0.000 0.951 90 E HN 0.424 8.800 8.360 0.027 0.000 0.449 91 N N 8.056 126.780 118.700 0.041 0.000 3.193 91 N HA -0.047 nan 4.740 nan 0.000 0.312 91 N C 0.482 176.008 175.510 0.027 0.000 1.261 91 N CA -0.982 52.092 53.050 0.040 0.000 1.208 91 N CB -1.163 37.353 38.487 0.048 0.000 1.471 91 N HN 0.234 8.639 8.380 0.042 0.000 0.548 92 K N 2.857 123.271 120.400 0.023 0.000 2.155 92 K HA -0.205 nan 4.320 nan 0.000 0.203 92 K C 0.782 177.391 176.600 0.014 0.000 1.052 92 K CA 2.804 59.101 56.287 0.017 0.000 0.948 92 K CB -0.078 32.431 32.500 0.015 0.000 0.728 92 K HN 0.166 8.363 8.250 0.025 0.068 0.448 93 M N -3.821 115.788 119.600 0.015 0.000 2.539 93 M HA -0.136 nan 4.480 nan 0.000 0.261 93 M C -0.566 175.738 176.300 0.007 0.000 1.069 93 M CA 0.171 55.477 55.300 0.010 0.000 1.081 93 M CB -0.470 32.136 32.600 0.010 0.000 1.412 93 M HN -0.542 7.734 8.290 0.019 0.025 0.482 94 K N -4.423 115.983 120.400 0.009 0.000 3.150 94 K HA -0.387 nan 4.320 nan 0.000 0.267 94 K C -0.555 176.045 176.600 -0.000 0.000 1.028 94 K CA -0.019 56.271 56.287 0.006 0.000 0.753 94 K CB -2.687 29.816 32.500 0.004 0.000 1.288 94 K HN -0.546 7.587 8.250 0.013 0.125 0.473 95 V N -0.539 119.374 119.914 -0.002 0.000 2.521 95 V HA -0.124 nan 4.120 nan 0.000 0.286 95 V C 0.032 176.113 176.094 -0.021 0.000 1.034 95 V CA 1.360 63.650 62.300 -0.017 0.000 1.045 95 V CB -0.037 31.768 31.823 -0.029 0.000 0.974 95 V HN -0.319 8.188 8.190 0.005 -0.313 0.480 96 D N 3.469 123.853 120.400 -0.027 0.000 2.540 96 D HA 0.056 nan 4.640 nan 0.000 0.229 96 D C -0.541 175.733 176.300 -0.043 0.000 1.250 96 D CA -0.214 53.769 54.000 -0.029 0.000 0.817 96 D CB 0.764 41.551 40.800 -0.022 0.000 1.060 96 D HN 0.248 8.603 8.370 -0.026 0.000 0.508 97 E N 0.062 120.232 120.200 -0.050 0.000 2.277 97 E HA 0.159 nan 4.350 nan 0.000 0.266 97 E C -0.986 175.574 176.600 -0.068 0.000 0.901 97 E CA -1.411 54.960 56.400 -0.049 0.000 0.782 97 E CB 1.986 31.668 29.700 -0.030 0.000 1.228 97 E HN -0.389 7.883 8.360 -0.052 0.057 0.424 98 M N -1.311 118.269 119.600 -0.034 0.000 2.252 98 M HA 0.159 nan 4.480 nan 0.000 0.333 98 M C -0.508 175.747 176.300 -0.076 0.000 1.111 98 M CA 0.719 56.009 55.300 -0.018 0.000 1.140 98 M CB 0.747 33.467 32.600 0.201 0.000 1.538 98 M HN -0.025 8.254 8.290 -0.018 0.000 0.448 99 V N 3.594 123.378 119.914 -0.217 0.000 2.417 99 V HA 0.312 nan 4.120 nan 0.000 0.291 99 V C -1.025 175.043 176.094 -0.044 0.000 1.024 99 V CA -0.570 61.619 62.300 -0.185 0.000 0.861 99 V CB 1.030 32.625 31.823 -0.379 0.000 0.985 99 V HN 0.718 8.689 8.190 -0.365 0.000 0.436 100 T N 8.095 122.672 114.554 0.037 0.000 2.786 100 T HA 0.478 nan 4.350 nan 0.000 0.283 100 T C -0.907 173.834 174.700 0.068 0.000 0.992 100 T CA -0.686 61.471 62.100 0.095 0.000 0.954 100 T CB 0.971 69.911 68.868 0.119 0.000 0.934 100 T HN 0.203 8.455 8.240 0.021 0.000 0.440 101 V N 8.660 128.627 119.914 0.089 0.000 2.328 101 V HA 0.380 nan 4.120 nan 0.000 0.278 101 V C -1.527 174.593 176.094 0.043 0.000 1.021 101 V CA -1.053 61.282 62.300 0.059 0.000 0.838 101 V CB 0.730 32.599 31.823 0.076 0.000 0.999 101 V HN 1.067 9.330 8.190 0.121 0.000 0.447 102 R N 4.904 125.400 120.500 -0.008 0.000 2.787 102 R HA 0.483 nan 4.340 nan 0.000 0.271 102 R C -0.407 175.877 176.300 -0.026 0.000 0.993 102 R CA -1.264 54.815 56.100 -0.034 0.000 0.993 102 R CB 1.772 31.980 30.300 -0.153 0.000 1.155 102 R HN 0.282 8.537 8.270 -0.025 0.000 0.486 103 D N -2.499 117.897 120.400 -0.007 0.000 2.723 103 D HA -0.349 nan 4.640 nan 0.000 0.236 103 D C -0.273 176.032 176.300 0.009 0.000 1.138 103 D CA 1.579 55.583 54.000 0.005 0.000 0.676 103 D CB -1.465 39.339 40.800 0.007 0.000 1.069 103 D HN 0.147 8.518 8.370 0.002 0.000 0.430 104 I N -0.008 120.571 120.570 0.016 0.000 2.517 104 I HA -0.138 nan 4.170 nan 0.000 0.285 104 I C 0.303 176.428 176.117 0.014 0.000 1.106 104 I CA 0.409 61.719 61.300 0.017 0.000 1.402 104 I CB 0.290 38.306 38.000 0.027 0.000 1.399 104 I HN 0.109 8.332 8.210 0.021 0.000 0.535 105 T N 9.599 124.158 114.554 0.008 0.000 2.871 105 T HA -0.014 nan 4.350 nan 0.000 0.296 105 T C -0.917 173.785 174.700 0.004 0.000 0.998 105 T CA 1.322 63.425 62.100 0.004 0.000 1.162 105 T CB -0.392 68.475 68.868 -0.001 0.000 0.947 105 T HN 0.427 8.671 8.240 0.007 0.000 0.536 106 L N 8.332 129.556 121.223 0.001 0.000 2.441 106 L HA 0.505 nan 4.340 nan 0.000 0.270 106 L C -2.402 174.460 176.870 -0.012 0.000 0.973 106 L CA -0.338 54.502 54.840 0.000 0.000 0.842 106 L CB 3.665 45.729 42.059 0.010 0.000 1.239 106 L HN 0.266 8.497 8.230 0.000 0.000 0.406 107 T N 1.694 116.235 114.554 -0.023 0.000 2.840 107 T HA 0.556 nan 4.350 nan 0.000 0.287 107 T C -1.464 173.208 174.700 -0.048 0.000 0.991 107 T CA -1.733 60.345 62.100 -0.037 0.000 0.964 107 T CB 0.793 69.632 68.868 -0.048 0.000 0.954 107 T HN 0.142 8.368 8.240 -0.022 0.000 0.438 108 S N 3.241 118.913 115.700 -0.047 0.000 2.851 108 S HA 0.656 nan 4.470 nan 0.000 0.317 108 S C -1.792 172.783 174.600 -0.043 0.000 1.144 108 S CA -2.161 56.013 58.200 -0.042 0.000 0.862 108 S CB 1.821 65.012 63.200 -0.016 0.000 1.259 108 S HN 0.703 8.879 8.310 -0.046 0.107 0.564 109 T N 3.058 117.604 114.554 -0.013 0.000 2.881 109 T HA 0.538 nan 4.350 nan 0.000 0.290 109 T C -1.247 173.502 174.700 0.083 0.000 1.000 109 T CA -0.486 61.620 62.100 0.010 0.000 0.978 109 T CB 2.194 71.038 68.868 -0.040 0.000 0.997 109 T HN -0.038 8.205 8.240 0.006 0.000 0.443 110 S N 5.751 121.552 115.700 0.169 0.000 2.531 110 S HA 0.244 nan 4.470 nan 0.000 0.279 110 S C 1.275 176.058 174.600 0.305 0.000 1.305 110 S CA -0.007 58.357 58.200 0.274 0.000 1.058 110 S CB 0.965 64.390 63.200 0.375 0.000 0.899 110 S HN 0.798 9.104 8.310 0.172 0.106 0.493 111 E N 6.169 126.529 120.200 0.267 0.000 2.274 111 E HA -0.255 nan 4.350 nan 0.000 0.194 111 E C 0.952 177.664 176.600 0.186 0.000 0.996 111 E CA 2.104 58.648 56.400 0.239 0.000 0.840 111 E CB -0.291 29.438 29.700 0.048 0.000 0.772 111 E HN 0.423 8.939 8.360 0.259 0.000 0.491 112 H N -2.247 116.888 119.070 0.108 0.000 2.395 112 H HA -0.111 nan 4.556 nan 0.000 0.299 112 H C 0.806 175.951 175.328 -0.305 0.000 1.070 112 H CA 2.557 58.538 56.048 -0.111 0.000 1.356 112 H CB 0.520 30.197 29.762 -0.142 0.000 1.401 112 H HN 0.164 8.668 8.280 0.458 0.050 0.524 113 H N -4.228 115.025 119.070 0.305 0.000 3.398 113 H HA 0.101 nan 4.556 nan 0.000 0.260 113 H C -0.407 175.128 175.328 0.345 0.000 1.189 113 H CA -0.898 55.287 56.048 0.228 0.000 1.145 113 H CB 2.512 32.388 29.762 0.190 0.000 1.599 113 H HN -0.809 7.723 8.280 0.419 0.000 0.615 114 F N -1.216 118.851 119.950 0.196 0.000 3.074 114 F HA -0.386 nan 4.527 nan 0.000 0.287 114 F C -1.222 174.682 175.800 0.175 0.000 0.932 114 F CA 1.212 59.318 58.000 0.176 0.000 0.995 114 F CB -3.006 36.084 39.000 0.151 0.000 0.966 114 F HN -0.247 8.466 8.300 0.688 0.000 0.721 115 V N -0.721 119.384 119.914 0.319 0.000 2.715 115 V HA 0.200 nan 4.120 nan 0.000 0.310 115 V C 0.059 176.246 176.094 0.155 0.000 1.054 115 V CA -1.491 60.939 62.300 0.216 0.000 0.928 115 V CB 3.444 35.406 31.823 0.232 0.000 1.007 115 V HN -0.719 7.685 8.190 0.358 0.000 0.437 116 T N 7.607 122.207 114.554 0.077 0.000 2.923 116 T HA -0.095 nan 4.350 nan 0.000 0.304 116 T C -0.784 174.000 174.700 0.139 0.000 1.044 116 T CA 2.327 64.445 62.100 0.029 0.000 1.141 116 T CB -0.423 68.355 68.868 -0.150 0.000 1.023 116 T HN 0.457 8.719 8.240 0.037 0.000 0.533 117 I N 6.530 127.123 120.570 0.038 0.000 2.439 117 I HA 0.410 nan 4.170 nan 0.000 0.285 117 I C -2.470 173.631 176.117 -0.026 0.000 1.021 117 I CA -0.687 60.568 61.300 -0.075 0.000 1.091 117 I CB 2.543 40.425 38.000 -0.196 0.000 1.242 117 I HN 0.448 8.655 8.210 -0.004 0.000 0.439 118 D N 8.025 128.443 120.400 0.029 0.000 2.492 118 D HA 0.781 nan 4.640 nan 0.000 0.248 118 D C -1.755 174.545 176.300 -0.001 0.000 1.101 118 D CA -1.712 52.313 54.000 0.042 0.000 0.840 118 D CB 3.113 44.001 40.800 0.146 0.000 1.209 118 D HN 0.302 8.694 8.370 0.038 0.000 0.524 119 G N 3.155 111.947 108.800 -0.013 0.000 2.706 119 G HA2 0.687 nan 3.960 nan 0.000 0.307 119 G HA3 0.687 nan 3.960 nan 0.000 0.307 119 G C -2.916 171.981 174.900 -0.005 0.000 1.307 119 G CA 0.195 45.286 45.100 -0.016 0.000 0.790 119 G HN 0.755 9.039 8.290 -0.011 0.000 0.503 120 K N -1.948 118.451 120.400 -0.002 0.000 2.501 120 K HA 0.757 nan 4.320 nan 0.000 0.252 120 K C -2.279 174.331 176.600 0.017 0.000 0.934 120 K CA -1.159 55.132 56.287 0.006 0.000 0.797 120 K CB 5.008 37.509 32.500 0.001 0.000 1.270 120 K HN 0.624 8.872 8.250 -0.004 0.000 0.431 121 A N 2.444 125.281 122.820 0.027 0.000 2.337 121 A HA 0.896 nan 4.320 nan 0.000 0.331 121 A C -1.817 175.799 177.584 0.054 0.000 1.137 121 A CA -2.053 50.010 52.037 0.044 0.000 0.807 121 A CB 3.028 22.057 19.000 0.048 0.000 1.250 121 A HN 0.722 8.886 8.150 0.024 0.000 0.468 122 T N 3.428 118.033 114.554 0.084 0.000 2.847 122 T HA 0.605 nan 4.350 nan 0.000 0.291 122 T C -1.717 173.101 174.700 0.198 0.000 0.998 122 T CA -0.061 62.110 62.100 0.117 0.000 0.967 122 T CB 1.172 70.089 68.868 0.083 0.000 0.954 122 T HN 0.483 8.780 8.240 0.095 0.000 0.441 123 V N 6.953 126.957 119.914 0.151 0.000 2.555 123 V HA 0.967 nan 4.120 nan 0.000 0.302 123 V C -2.318 173.840 176.094 0.106 0.000 1.038 123 V CA -1.797 60.557 62.300 0.090 0.000 0.887 123 V CB 2.995 34.850 31.823 0.055 0.000 0.991 123 V HN 0.787 9.051 8.190 0.124 0.000 0.434 124 A N 5.369 128.153 122.820 -0.060 0.000 2.515 124 A HA 1.109 nan 4.320 nan 0.000 0.298 124 A C -3.019 174.505 177.584 -0.100 0.000 1.059 124 A CA -1.173 50.845 52.037 -0.032 0.000 0.698 124 A CB 3.578 22.572 19.000 -0.010 0.000 1.289 124 A HN 0.596 8.585 8.150 -0.269 0.000 0.404 125 Y N -3.244 117.049 120.300 -0.011 0.000 2.624 125 Y HA 0.813 nan 4.550 nan 0.000 0.334 125 Y C -3.043 172.992 175.900 0.225 0.000 1.155 125 Y CA -2.145 56.024 58.100 0.115 0.000 1.046 125 Y CB 2.812 41.290 38.460 0.031 0.000 1.316 125 Y HN 0.516 8.827 8.280 0.052 0.000 0.457 126 I N 1.175 121.892 120.570 0.244 0.000 2.328 126 I HA 0.370 nan 4.170 nan 0.000 0.287 126 I C -2.005 174.165 176.117 0.089 0.000 1.012 126 I CA -3.353 57.967 61.300 0.033 0.000 1.195 126 I CB 0.769 38.780 38.000 0.019 0.000 1.350 126 I HN -0.157 8.326 8.210 0.455 0.000 0.464 127 P HA -0.129 nan 4.420 nan 0.000 0.262 127 P C -1.971 175.391 177.300 0.103 0.000 1.182 127 P CA 0.346 63.522 63.100 0.128 0.000 0.761 127 P CB 0.361 32.079 31.700 0.031 0.000 0.795 128 K N 5.560 126.036 120.400 0.128 0.000 3.533 128 K HA 0.001 nan 4.320 nan 0.000 0.215 128 K C 0.328 176.967 176.600 0.064 0.000 1.143 128 K CA 0.548 56.882 56.287 0.077 0.000 1.479 128 K CB 1.199 33.743 32.500 0.073 0.000 2.075 128 K HN 0.270 8.625 8.250 0.176 0.000 0.476 129 D N -2.155 118.281 120.400 0.059 0.000 2.249 129 D HA 0.142 nan 4.640 nan 0.000 0.205 129 D C -0.851 175.481 176.300 0.054 0.000 0.962 129 D CA 1.798 55.826 54.000 0.046 0.000 0.860 129 D CB 1.304 42.124 40.800 0.035 0.000 0.955 129 D HN 0.299 8.706 8.370 0.061 0.000 0.505 130 S N -4.398 111.346 115.700 0.075 0.000 2.595 130 S HA 0.678 nan 4.470 nan 0.000 0.281 130 S C -1.464 173.218 174.600 0.137 0.000 1.117 130 S CA -1.233 57.015 58.200 0.080 0.000 0.873 130 S CB 3.372 66.605 63.200 0.055 0.000 1.108 130 S HN -0.580 7.782 8.310 0.086 0.000 0.477 131 V N 0.247 120.240 119.914 0.132 0.000 2.417 131 V HA 0.500 nan 4.120 nan 0.000 0.291 131 V C -1.295 174.886 176.094 0.145 0.000 1.024 131 V CA -1.093 61.328 62.300 0.202 0.000 0.861 131 V CB 1.991 33.897 31.823 0.138 0.000 0.985 131 V HN 0.683 8.929 8.190 0.093 0.000 0.436 132 I N 7.188 127.848 120.570 0.150 0.000 2.532 132 I HA 0.394 nan 4.170 nan 0.000 0.292 132 I C -0.279 175.881 176.117 0.072 0.000 1.014 132 I CA -1.302 60.021 61.300 0.039 0.000 1.340 132 I CB 2.671 40.609 38.000 -0.104 0.000 1.422 132 I HN -0.023 8.360 8.210 0.288 0.000 0.528 133 G N 5.724 114.546 108.800 0.037 0.000 2.334 133 G HA2 -0.027 nan 3.960 nan 0.000 0.261 133 G HA3 -0.027 nan 3.960 nan 0.000 0.261 133 G C 0.789 175.712 174.900 0.038 0.000 1.257 133 G CA -0.234 44.889 45.100 0.037 0.000 0.935 133 G HN -0.029 8.274 8.290 0.021 0.000 0.480 134 L N 4.268 125.523 121.223 0.055 0.000 2.030 134 L HA -0.628 nan 4.340 nan 0.000 0.222 134 L C 1.979 178.867 176.870 0.029 0.000 1.082 134 L CA 3.364 58.237 54.840 0.056 0.000 0.785 134 L CB -0.229 41.859 42.059 0.049 0.000 0.895 134 L HN 0.428 8.693 8.230 0.059 0.000 0.439 135 S N -2.997 112.712 115.700 0.014 0.000 2.419 135 S HA -0.338 nan 4.470 nan 0.000 0.235 135 S C 1.908 176.498 174.600 -0.017 0.000 1.019 135 S CA 2.555 60.754 58.200 -0.002 0.000 0.982 135 S CB -0.599 62.597 63.200 -0.008 0.000 0.789 135 S HN -0.078 8.240 8.310 0.015 0.000 0.490 136 K N 1.487 121.874 120.400 -0.022 0.000 2.147 136 K HA -0.230 nan 4.320 nan 0.000 0.205 136 K C 2.209 178.781 176.600 -0.048 0.000 1.049 136 K CA 1.928 58.185 56.287 -0.050 0.000 0.936 136 K CB -0.852 31.621 32.500 -0.045 0.000 0.722 136 K HN -0.158 7.955 8.250 -0.010 0.131 0.446 137 I N -0.252 120.307 120.570 -0.019 0.000 2.179 137 I HA -0.559 nan 4.170 nan 0.000 0.242 137 I C 1.515 177.637 176.117 0.008 0.000 1.088 137 I CA 3.877 65.174 61.300 -0.004 0.000 1.357 137 I CB -0.558 37.455 38.000 0.022 0.000 1.051 137 I HN -0.352 7.838 8.210 -0.006 0.017 0.409 138 N N -0.342 118.362 118.700 0.005 0.000 2.084 138 N HA -0.349 nan 4.740 nan 0.000 0.190 138 N C 2.318 177.825 175.510 -0.006 0.000 1.030 138 N CA 3.736 56.790 53.050 0.007 0.000 0.849 138 N CB -0.194 38.294 38.487 0.002 0.000 1.012 138 N HN -0.765 7.618 8.380 0.005 0.000 0.423 139 R N -0.177 120.300 120.500 -0.038 0.000 2.091 139 R HA -0.314 nan 4.340 nan 0.000 0.238 139 R C 2.556 178.802 176.300 -0.090 0.000 1.136 139 R CA 3.429 59.482 56.100 -0.078 0.000 0.959 139 R CB -0.187 30.036 30.300 -0.128 0.000 0.856 139 R HN 0.083 8.269 8.270 -0.040 0.060 0.437 140 I N -0.331 120.187 120.570 -0.087 0.000 2.226 140 I HA -0.469 nan 4.170 nan 0.000 0.245 140 I C 1.752 178.001 176.117 0.220 0.000 1.100 140 I CA 4.253 65.547 61.300 -0.010 0.000 1.374 140 I CB -0.267 37.767 38.000 0.058 0.000 1.057 140 I HN 0.154 8.315 8.210 -0.081 0.000 0.413 141 V N 0.153 120.158 119.914 0.152 0.000 2.255 141 V HA -0.586 nan 4.120 nan 0.000 0.247 141 V C 1.955 178.132 176.094 0.138 0.000 1.051 141 V CA 4.706 67.104 62.300 0.164 0.000 1.018 141 V CB -0.926 30.948 31.823 0.085 0.000 0.641 141 V HN -0.214 8.027 8.190 0.085 0.000 0.445 142 Q N -0.420 119.421 119.800 0.069 0.000 2.135 142 Q HA -0.388 nan 4.340 nan 0.000 0.204 142 Q C 2.086 178.092 176.000 0.011 0.000 0.981 142 Q CA 3.185 59.003 55.803 0.026 0.000 0.856 142 Q CB -0.023 28.714 28.738 -0.001 0.000 0.902 142 Q HN -0.218 8.082 8.270 0.050 0.000 0.425 143 F N 1.541 121.395 119.950 -0.160 0.000 2.046 143 F HA -0.411 nan 4.527 nan 0.000 0.297 143 F C 1.586 177.195 175.800 -0.319 0.000 1.123 143 F CA 3.429 61.234 58.000 -0.325 0.000 1.199 143 F CB -0.008 38.644 39.000 -0.581 0.000 0.972 143 F HN -0.248 8.025 8.300 0.108 0.092 0.474 144 F N -4.075 115.815 119.950 -0.100 0.000 2.365 144 F HA -0.323 nan 4.527 nan 0.000 0.300 144 F C 0.893 176.604 175.800 -0.148 0.000 1.090 144 F CA 2.468 60.359 58.000 -0.181 0.000 1.408 144 F CB -0.340 38.676 39.000 0.028 0.000 1.060 144 F HN -0.496 7.917 8.300 0.187 0.000 0.534 145 A N -2.906 119.945 122.820 0.051 0.000 1.969 145 A HA -0.155 nan 4.320 nan 0.000 0.218 145 A C 1.435 178.986 177.584 -0.055 0.000 1.169 145 A CA 1.704 53.748 52.037 0.012 0.000 0.635 145 A CB 0.008 19.016 19.000 0.012 0.000 0.810 145 A HN -0.191 7.898 8.150 0.080 0.109 0.445 146 Q N -1.695 118.027 119.800 -0.130 0.000 3.141 146 Q HA -0.084 nan 4.340 nan 0.000 0.304 146 Q C -1.300 174.638 176.000 -0.103 0.000 1.305 146 Q CA -0.585 55.133 55.803 -0.141 0.000 0.929 146 Q CB -2.207 26.424 28.738 -0.178 0.000 1.701 146 Q HN -0.345 7.737 8.270 -0.161 0.091 0.483 147 R N -1.099 119.395 120.500 -0.009 0.000 2.716 147 R HA 0.311 nan 4.340 nan 0.000 0.271 147 R C -3.176 173.136 176.300 0.019 0.000 1.028 147 R CA -2.707 53.399 56.100 0.010 0.000 0.883 147 R CB 2.300 32.534 30.300 -0.110 0.000 1.250 147 R HN -0.149 8.052 8.270 -0.006 0.066 0.465 148 P HA -0.029 nan 4.420 nan 0.000 0.275 148 P C -1.729 175.541 177.300 -0.051 0.000 1.276 148 P CA 0.038 63.011 63.100 -0.211 0.000 0.782 148 P CB 0.263 31.693 31.700 -0.450 0.000 0.851 149 Q N 4.470 124.291 119.800 0.035 0.000 2.333 149 Q HA 0.411 nan 4.340 nan 0.000 0.266 149 Q C -1.475 174.614 176.000 0.148 0.000 1.053 149 Q CA -1.865 53.984 55.803 0.076 0.000 0.890 149 Q CB 4.362 33.144 28.738 0.073 0.000 1.337 149 Q HN 0.881 9.181 8.270 0.051 0.000 0.474 150 V N 1.100 121.101 119.914 0.144 0.000 2.524 150 V HA 0.201 nan 4.120 nan 0.000 0.297 150 V C 0.311 176.490 176.094 0.142 0.000 1.035 150 V CA -0.886 61.523 62.300 0.180 0.000 0.867 150 V CB 2.150 34.073 31.823 0.167 0.000 1.004 150 V HN 0.213 8.467 8.190 0.108 0.000 0.426 151 Q N 7.673 127.581 119.800 0.180 0.000 2.156 151 Q HA -0.433 nan 4.340 nan 0.000 0.211 151 Q C 1.331 177.386 176.000 0.092 0.000 0.995 151 Q CA 3.791 59.683 55.803 0.148 0.000 0.877 151 Q CB 0.152 29.022 28.738 0.220 0.000 0.920 151 Q HN 0.668 9.089 8.270 0.251 0.000 0.416 152 E N -2.335 117.912 120.200 0.079 0.000 2.118 152 E HA -0.311 nan 4.350 nan 0.000 0.195 152 E C 2.476 179.100 176.600 0.040 0.000 0.992 152 E CA 3.389 59.821 56.400 0.052 0.000 0.804 152 E CB -0.817 28.909 29.700 0.044 0.000 0.741 152 E HN 0.456 8.852 8.360 0.088 0.017 0.458 153 R N -0.685 119.843 120.500 0.047 0.000 2.062 153 R HA -0.193 nan 4.340 nan 0.000 0.226 153 R C 2.095 178.402 176.300 0.011 0.000 1.125 153 R CA 2.745 58.863 56.100 0.030 0.000 0.966 153 R CB 0.056 30.382 30.300 0.043 0.000 0.861 153 R HN -0.304 7.891 8.270 0.066 0.115 0.433 154 L N -1.123 120.120 121.223 0.033 0.000 2.021 154 L HA -0.441 nan 4.340 nan 0.000 0.215 154 L C 1.684 178.545 176.870 -0.016 0.000 1.074 154 L CA 3.642 58.497 54.840 0.025 0.000 0.760 154 L CB -0.466 41.628 42.059 0.059 0.000 0.889 154 L HN -0.011 8.252 8.230 0.056 0.000 0.433 155 T N 1.135 115.691 114.554 0.003 0.000 2.684 155 T HA -0.349 nan 4.350 nan 0.000 0.267 155 T C 2.254 176.926 174.700 -0.047 0.000 1.036 155 T CA 5.112 67.207 62.100 -0.008 0.000 1.148 155 T CB -0.771 68.109 68.868 0.019 0.000 0.863 155 T HN -0.218 8.037 8.240 0.025 0.000 0.436 156 Q N 1.011 120.784 119.800 -0.045 0.000 2.050 156 Q HA -0.306 nan 4.340 nan 0.000 0.202 156 Q C 2.423 178.350 176.000 -0.122 0.000 0.980 156 Q CA 3.536 59.302 55.803 -0.061 0.000 0.840 156 Q CB -1.057 27.659 28.738 -0.036 0.000 0.898 156 Q HN -0.429 7.755 8.270 -0.023 0.073 0.424 157 Q N -0.120 119.573 119.800 -0.178 0.000 2.030 157 Q HA -0.334 nan 4.340 nan 0.000 0.204 157 Q C 2.596 178.282 176.000 -0.523 0.000 0.986 157 Q CA 3.297 58.875 55.803 -0.375 0.000 0.843 157 Q CB -0.056 28.392 28.738 -0.484 0.000 0.904 157 Q HN 0.156 8.350 8.270 -0.127 0.000 0.420 158 I N -0.481 119.849 120.570 -0.401 0.000 2.208 158 I HA -0.520 nan 4.170 nan 0.000 0.245 158 I C 1.934 177.963 176.117 -0.146 0.000 1.097 158 I CA 3.699 64.853 61.300 -0.244 0.000 1.363 158 I CB -0.322 37.634 38.000 -0.073 0.000 1.051 158 I HN -0.141 7.894 8.210 -0.292 0.000 0.413 159 L N -0.149 120.998 121.223 -0.126 0.000 1.989 159 L HA -0.384 nan 4.340 nan 0.000 0.211 159 L C 1.655 178.475 176.870 -0.084 0.000 1.071 159 L CA 3.674 58.454 54.840 -0.100 0.000 0.749 159 L CB -0.313 41.694 42.059 -0.087 0.000 0.890 159 L HN -0.326 7.829 8.230 -0.125 0.000 0.431 160 I N -1.662 118.853 120.570 -0.092 0.000 2.179 160 I HA -0.664 nan 4.170 nan 0.000 0.242 160 I C 1.595 177.695 176.117 -0.028 0.000 1.088 160 I CA 4.361 65.625 61.300 -0.060 0.000 1.357 160 I CB -0.642 37.321 38.000 -0.061 0.000 1.051 160 I HN -0.146 7.994 8.210 -0.116 0.000 0.409 161 A N 0.062 122.863 122.820 -0.032 0.000 1.892 161 A HA -0.376 nan 4.320 nan 0.000 0.218 161 A C 2.001 179.645 177.584 0.099 0.000 1.188 161 A CA 3.437 55.548 52.037 0.123 0.000 0.631 161 A CB -0.976 18.195 19.000 0.285 0.000 0.822 161 A HN 0.168 8.235 8.150 -0.138 0.000 0.447 162 L N -2.502 118.738 121.223 0.028 0.000 2.017 162 L HA -0.524 nan 4.340 nan 0.000 0.208 162 L C 2.411 179.254 176.870 -0.046 0.000 1.073 162 L CA 3.154 57.976 54.840 -0.030 0.000 0.745 162 L CB -0.375 41.632 42.059 -0.086 0.000 0.894 162 L HN -0.254 7.974 8.230 -0.002 0.000 0.432 163 Q N -1.785 117.995 119.800 -0.034 0.000 2.112 163 Q HA -0.456 nan 4.340 nan 0.000 0.206 163 Q C 2.861 178.856 176.000 -0.008 0.000 0.987 163 Q CA 3.622 59.414 55.803 -0.018 0.000 0.858 163 Q CB -0.233 28.497 28.738 -0.012 0.000 0.905 163 Q HN 0.176 8.423 8.270 -0.038 0.000 0.420 164 T N 2.190 116.743 114.554 -0.000 0.000 2.643 164 T HA -0.194 nan 4.350 nan 0.000 0.264 164 T C 2.088 176.792 174.700 0.006 0.000 1.045 164 T CA 4.232 66.334 62.100 0.004 0.000 1.155 164 T CB -0.381 68.493 68.868 0.011 0.000 0.863 164 T HN -0.007 8.233 8.240 0.003 0.001 0.420 165 L N -1.394 119.841 121.223 0.020 0.000 2.083 165 L HA -0.245 nan 4.340 nan 0.000 0.209 165 L C 1.499 178.361 176.870 -0.012 0.000 1.083 165 L CA 2.674 57.525 54.840 0.019 0.000 0.752 165 L CB 0.013 42.106 42.059 0.057 0.000 0.899 165 L HN -0.321 7.932 8.230 0.037 0.000 0.433 166 L N -6.897 114.299 121.223 -0.044 0.000 2.418 166 L HA -0.103 nan 4.340 nan 0.000 0.218 166 L C 0.747 177.618 176.870 0.002 0.000 1.125 166 L CA 0.499 55.309 54.840 -0.052 0.000 0.835 166 L CB 0.412 42.389 42.059 -0.137 0.000 0.953 166 L HN 0.011 8.210 8.230 -0.052 0.000 0.454 167 G N -1.784 107.019 108.800 0.005 0.000 2.225 167 G HA2 -0.437 nan 3.960 nan 0.000 0.264 167 G HA3 -0.437 nan 3.960 nan 0.000 0.264 167 G C -1.490 173.428 174.900 0.030 0.000 1.060 167 G CA 0.555 45.665 45.100 0.016 0.000 0.833 167 G HN -0.408 7.848 8.290 -0.003 0.032 0.498 168 T N -1.929 112.647 114.554 0.037 0.000 2.932 168 T HA 0.201 nan 4.350 nan 0.000 0.318 168 T C -2.281 172.452 174.700 0.056 0.000 1.265 168 T CA -1.031 61.105 62.100 0.059 0.000 1.036 168 T CB 2.955 71.886 68.868 0.106 0.000 1.209 168 T HN -0.719 7.536 8.240 0.024 0.000 0.484 169 N N -0.654 118.082 118.700 0.059 0.000 2.422 169 N HA -0.046 nan 4.740 nan 0.000 0.181 169 N C -0.226 175.349 175.510 0.109 0.000 1.080 169 N CA 0.441 53.525 53.050 0.058 0.000 0.893 169 N CB 0.390 38.901 38.487 0.041 0.000 0.973 169 N HN 0.351 8.763 8.380 0.054 0.000 0.456 170 N N 0.723 119.517 118.700 0.157 0.000 2.892 170 N HA -0.049 nan 4.740 nan 0.000 0.300 170 N C -2.107 173.653 175.510 0.416 0.000 1.211 170 N CA 0.459 53.697 53.050 0.314 0.000 1.158 170 N CB -1.224 37.388 38.487 0.208 0.000 1.455 170 N HN -0.120 8.281 8.380 0.125 0.054 0.524 171 V N 0.246 120.266 119.914 0.177 0.000 2.925 171 V HA 0.755 nan 4.120 nan 0.000 0.311 171 V C -2.457 173.319 176.094 -0.530 0.000 1.104 171 V CA -1.179 61.025 62.300 -0.160 0.000 0.954 171 V CB 4.403 36.175 31.823 -0.085 0.000 1.022 171 V HN 0.015 8.270 8.190 0.167 0.036 0.427 172 A N 4.277 126.540 122.820 -0.928 0.000 2.427 172 A HA 0.895 nan 4.320 nan 0.000 0.298 172 A C -2.701 174.499 177.584 -0.641 0.000 1.036 172 A CA -1.089 50.329 52.037 -1.032 0.000 0.701 172 A CB 3.162 20.877 19.000 -2.142 0.000 1.250 172 A HN 0.639 8.269 8.150 -0.867 0.000 0.412 173 V N 2.180 121.936 119.914 -0.263 0.000 2.588 173 V HA 0.739 nan 4.120 nan 0.000 0.304 173 V C -1.936 174.238 176.094 0.133 0.000 1.042 173 V CA -1.251 61.035 62.300 -0.025 0.000 0.877 173 V CB 3.119 34.919 31.823 -0.037 0.000 0.996 173 V HN 0.686 8.742 8.190 -0.223 0.000 0.425 174 S N 4.217 120.050 115.700 0.221 0.000 2.538 174 S HA 0.932 nan 4.470 nan 0.000 0.288 174 S C -2.070 172.589 174.600 0.100 0.000 1.108 174 S CA -1.677 56.629 58.200 0.177 0.000 0.971 174 S CB 2.343 65.650 63.200 0.178 0.000 1.041 174 S HN 0.590 9.039 8.310 0.231 0.000 0.483 175 I N 5.086 125.698 120.570 0.070 0.000 2.533 175 I HA 0.498 nan 4.170 nan 0.000 0.290 175 I C -2.760 173.381 176.117 0.041 0.000 1.056 175 I CA -0.620 60.710 61.300 0.050 0.000 1.057 175 I CB 4.068 42.098 38.000 0.049 0.000 1.240 175 I HN 1.021 9.274 8.210 0.072 0.000 0.423 176 D N 6.749 127.163 120.400 0.023 0.000 2.408 176 D HA 0.737 nan 4.640 nan 0.000 0.243 176 D C -2.548 173.755 176.300 0.006 0.000 1.075 176 D CA -1.283 52.724 54.000 0.013 0.000 0.832 176 D CB 3.464 44.258 40.800 -0.010 0.000 1.162 176 D HN 0.313 8.695 8.370 0.019 0.000 0.515 177 A N 3.694 126.525 122.820 0.018 0.000 2.587 177 A HA 0.872 nan 4.320 nan 0.000 0.293 177 A C -2.679 174.905 177.584 0.000 0.000 1.087 177 A CA -0.930 51.094 52.037 -0.021 0.000 0.692 177 A CB 4.260 23.207 19.000 -0.089 0.000 1.291 177 A HN 0.873 9.051 8.150 0.047 0.000 0.407 178 V N 0.302 120.180 119.914 -0.060 0.000 2.417 178 V HA 0.370 nan 4.120 nan 0.000 0.291 178 V C -1.168 174.852 176.094 -0.125 0.000 1.024 178 V CA -1.002 61.258 62.300 -0.068 0.000 0.861 178 V CB 1.665 33.400 31.823 -0.147 0.000 0.985 178 V HN 0.562 8.601 8.190 -0.071 0.108 0.436 179 H N 6.900 125.914 119.070 -0.093 0.000 2.556 179 H HA 0.401 nan 4.556 nan 0.000 0.310 179 H C 0.670 175.947 175.328 -0.086 0.000 1.057 179 H CA -0.877 55.163 56.048 -0.014 0.000 1.264 179 H CB 0.974 30.741 29.762 0.007 0.000 1.404 179 H HN 0.450 8.843 8.280 0.189 0.000 0.462 180 Y N 4.891 125.239 120.300 0.080 0.000 2.574 180 Y HA -0.235 nan 4.550 nan 0.000 0.294 180 Y C 1.379 177.300 175.900 0.035 0.000 1.142 180 Y CA 3.582 61.710 58.100 0.046 0.000 1.314 180 Y CB -0.400 38.075 38.460 0.025 0.000 0.991 180 Y HN 0.629 9.154 8.280 0.409 0.000 0.555 181 C N -4.654 114.746 119.300 0.166 0.000 2.576 181 C HA 0.083 nan 4.460 nan 0.000 0.267 181 C C 0.194 175.153 174.990 -0.053 0.000 1.364 181 C CA 0.521 59.550 59.018 0.017 0.000 1.723 181 C CB -2.163 25.620 27.740 0.072 0.000 1.778 181 C HN 0.198 8.525 8.230 0.237 0.045 0.572 182 V N 1.077 120.985 119.914 -0.011 0.000 3.219 182 V HA 0.021 nan 4.120 nan 0.000 0.240 182 V C 1.224 177.281 176.094 -0.060 0.000 1.222 182 V CA 2.446 64.719 62.300 -0.045 0.000 1.181 182 V CB 0.727 32.524 31.823 -0.044 0.000 0.941 182 V HN -0.078 7.929 8.190 0.021 0.195 0.471 183 K N 0.678 121.023 120.400 -0.092 0.000 2.044 183 K HA -0.132 nan 4.320 nan 0.000 0.204 183 K C 1.388 177.963 176.600 -0.041 0.000 1.045 183 K CA 3.066 59.280 56.287 -0.123 0.000 0.951 183 K CB 0.416 32.724 32.500 -0.321 0.000 0.738 183 K HN -0.048 8.142 8.250 -0.100 0.000 0.443 184 A N -2.571 120.270 122.820 0.035 0.000 2.206 184 A HA -0.078 nan 4.320 nan 0.000 0.211 184 A C -0.910 176.700 177.584 0.043 0.000 1.158 184 A CA 1.313 53.410 52.037 0.101 0.000 0.761 184 A CB 0.515 19.652 19.000 0.228 0.000 0.801 184 A HN -0.099 7.960 8.150 0.048 0.121 0.473 185 R N -6.244 114.256 120.500 0.001 0.000 2.764 185 R HA 0.010 nan 4.340 nan 0.000 0.276 185 R C -0.688 175.582 176.300 -0.050 0.000 1.021 185 R CA -0.297 55.789 56.100 -0.023 0.000 0.870 185 R CB 1.411 31.694 30.300 -0.029 0.000 1.293 185 R HN -0.858 7.356 8.270 -0.012 0.049 0.469 186 G N 1.796 110.569 108.800 -0.046 0.000 2.557 186 G HA2 -0.355 nan 3.960 nan 0.000 0.292 186 G HA3 -0.355 nan 3.960 nan 0.000 0.292 186 G C -0.257 174.627 174.900 -0.028 0.000 1.162 186 G CA 1.118 46.193 45.100 -0.042 0.000 0.964 186 G HN 0.276 8.546 8.290 -0.033 0.000 0.541 187 I N 4.875 125.426 120.570 -0.031 0.000 3.111 187 I HA -0.131 nan 4.170 nan 0.000 0.272 187 I C -0.576 175.525 176.117 -0.026 0.000 1.268 187 I CA -0.473 60.812 61.300 -0.025 0.000 1.467 187 I CB 0.136 38.120 38.000 -0.027 0.000 1.087 187 I HN 0.146 8.333 8.210 -0.039 0.000 0.467 188 R N -1.483 118.999 120.500 -0.030 0.000 3.225 188 R HA -0.343 nan 4.340 nan 0.000 0.245 188 R C -1.107 175.174 176.300 -0.032 0.000 0.928 188 R CA 0.586 56.670 56.100 -0.028 0.000 0.632 188 R CB -2.516 27.776 30.300 -0.015 0.000 1.038 188 R HN -0.609 7.509 8.270 -0.035 0.131 0.461 189 D N -0.615 119.760 120.400 -0.042 0.000 2.365 189 D HA 0.104 nan 4.640 nan 0.000 0.237 189 D C 0.027 176.293 176.300 -0.058 0.000 1.190 189 D CA -0.413 53.561 54.000 -0.043 0.000 0.867 189 D CB 0.738 41.512 40.800 -0.043 0.000 1.050 189 D HN -0.503 7.838 8.370 -0.047 0.000 0.491 190 A N 5.625 128.416 122.820 -0.048 0.000 2.168 190 A HA -0.030 nan 4.320 nan 0.000 0.215 190 A C 0.630 178.180 177.584 -0.057 0.000 1.152 190 A CA 2.167 54.170 52.037 -0.056 0.000 0.716 190 A CB 0.147 19.128 19.000 -0.032 0.000 0.794 190 A HN 0.295 8.424 8.150 -0.035 0.000 0.465 191 T N -4.995 109.532 114.554 -0.045 0.000 3.018 191 T HA 0.145 nan 4.350 nan 0.000 0.246 191 T C 0.892 175.569 174.700 -0.039 0.000 1.026 191 T CA -0.371 61.707 62.100 -0.037 0.000 1.081 191 T CB 0.294 69.149 68.868 -0.022 0.000 0.970 191 T HN -0.352 8.068 8.240 -0.041 -0.204 0.475 192 S N 5.542 121.217 115.700 -0.041 0.000 2.568 192 S HA -0.143 nan 4.470 nan 0.000 0.282 192 S C -0.399 174.183 174.600 -0.031 0.000 1.338 192 S CA 0.772 58.951 58.200 -0.034 0.000 1.045 192 S CB 0.717 63.897 63.200 -0.034 0.000 0.873 192 S HN -0.373 8.209 8.310 -0.042 -0.297 0.516 193 A N 2.106 124.917 122.820 -0.015 0.000 2.515 193 A HA 0.409 nan 4.320 nan 0.000 0.298 193 A C -1.287 176.310 177.584 0.022 0.000 1.059 193 A CA -0.288 51.753 52.037 0.006 0.000 0.698 193 A CB 2.658 21.650 19.000 -0.013 0.000 1.289 193 A HN 0.032 8.173 8.150 -0.016 0.000 0.404 194 T N 3.461 118.054 114.554 0.065 0.000 2.824 194 T HA 0.323 nan 4.350 nan 0.000 0.280 194 T C -0.981 173.755 174.700 0.059 0.000 0.995 194 T CA -0.471 61.664 62.100 0.057 0.000 1.009 194 T CB 1.760 70.672 68.868 0.074 0.000 0.955 194 T HN 0.515 8.821 8.240 0.110 0.000 0.452 195 T N 6.567 121.144 114.554 0.038 0.000 2.812 195 T HA 0.684 nan 4.350 nan 0.000 0.282 195 T C -0.981 173.745 174.700 0.043 0.000 0.990 195 T CA -0.502 61.619 62.100 0.036 0.000 0.960 195 T CB 1.688 70.567 68.868 0.017 0.000 0.948 195 T HN 0.313 8.569 8.240 0.026 0.000 0.438 196 T N 3.583 118.169 114.554 0.054 0.000 2.876 196 T HA 0.497 nan 4.350 nan 0.000 0.289 196 T C -1.450 173.291 174.700 0.068 0.000 1.014 196 T CA -1.913 60.221 62.100 0.056 0.000 0.986 196 T CB 2.877 71.780 68.868 0.058 0.000 1.021 196 T HN 0.643 8.917 8.240 0.056 0.000 0.458 197 T N -0.761 113.839 114.554 0.076 0.000 2.909 197 T HA 0.749 nan 4.350 nan 0.000 0.299 197 T C -1.336 173.409 174.700 0.075 0.000 1.073 197 T CA -1.992 60.172 62.100 0.106 0.000 0.999 197 T CB 2.324 71.293 68.868 0.168 0.000 1.098 197 T HN 0.072 8.352 8.240 0.066 0.000 0.477 198 S N 3.437 119.167 115.700 0.050 0.000 2.647 198 S HA 0.506 nan 4.470 nan 0.000 0.300 198 S C -1.000 173.583 174.600 -0.028 0.000 1.129 198 S CA -0.934 57.273 58.200 0.012 0.000 1.029 198 S CB 2.340 65.533 63.200 -0.012 0.000 1.007 198 S HN 0.718 9.060 8.310 0.053 0.000 0.484 199 L N 4.075 125.296 121.223 -0.003 0.000 2.334 199 L HA 0.763 nan 4.340 nan 0.000 0.276 199 L C -0.826 176.051 176.870 0.011 0.000 1.014 199 L CA -1.184 53.644 54.840 -0.020 0.000 0.815 199 L CB 2.407 44.513 42.059 0.078 0.000 1.268 199 L HN 0.500 8.745 8.230 0.024 0.000 0.428 200 G N -0.890 107.925 108.800 0.025 0.000 2.533 200 G HA2 0.432 nan 3.960 nan 0.000 0.304 200 G HA3 0.432 nan 3.960 nan 0.000 0.304 200 G C -1.215 173.780 174.900 0.159 0.000 1.263 200 G CA -1.444 43.695 45.100 0.064 0.000 0.964 200 G HN 0.242 8.522 8.290 -0.018 0.000 0.479 201 G N 1.529 110.388 108.800 0.098 0.000 2.634 201 G HA2 -0.487 nan 3.960 nan 0.000 0.309 201 G HA3 -0.487 nan 3.960 nan 0.000 0.309 201 G C 1.201 176.128 174.900 0.045 0.000 1.265 201 G CA 1.061 46.207 45.100 0.076 0.000 0.998 201 G HN -0.035 8.293 8.290 0.064 0.000 0.551 202 L N 2.350 123.552 121.223 -0.034 0.000 2.187 202 L HA -0.394 nan 4.340 nan 0.000 0.213 202 L C 2.552 179.315 176.870 -0.178 0.000 1.100 202 L CA 2.656 57.403 54.840 -0.155 0.000 0.765 202 L CB -0.154 41.732 42.059 -0.289 0.000 0.904 202 L HN 0.093 8.697 8.230 -0.026 -0.390 0.437 203 F N -3.248 116.676 119.950 -0.043 0.000 2.494 203 F HA -0.358 nan 4.527 nan 0.000 0.298 203 F C 1.144 176.932 175.800 -0.021 0.000 1.106 203 F CA 3.261 61.233 58.000 -0.047 0.000 1.452 203 F CB -0.625 38.294 39.000 -0.135 0.000 1.085 203 F HN -0.411 7.931 8.300 0.123 0.031 0.569 204 K N -2.148 118.325 120.400 0.121 0.000 2.344 204 K HA 0.026 nan 4.320 nan 0.000 0.200 204 K C 2.256 178.867 176.600 0.018 0.000 1.132 204 K CA 1.665 57.995 56.287 0.072 0.000 0.935 204 K CB 1.191 33.730 32.500 0.065 0.000 1.089 204 K HN -0.197 7.939 8.250 0.097 0.173 0.496 205 S N 1.264 116.964 115.700 -0.000 0.000 2.338 205 S HA -0.208 nan 4.470 nan 0.000 0.218 205 S C 0.574 175.146 174.600 -0.046 0.000 1.032 205 S CA 3.077 61.263 58.200 -0.022 0.000 0.999 205 S CB 0.257 63.441 63.200 -0.025 0.000 0.905 205 S HN -0.140 8.176 8.310 0.010 0.000 0.439 206 S N 1.650 117.308 115.700 -0.071 0.000 2.422 206 S HA 0.058 nan 4.470 nan 0.000 0.283 206 S C 0.117 174.650 174.600 -0.112 0.000 1.163 206 S CA -1.144 57.002 58.200 -0.090 0.000 1.054 206 S CB 0.439 63.571 63.200 -0.114 0.000 0.967 206 S HN -0.461 7.688 8.310 -0.080 0.113 0.499 207 Q N 9.630 129.350 119.800 -0.134 0.000 2.226 207 Q HA -0.371 nan 4.340 nan 0.000 0.204 207 Q C 1.380 177.238 176.000 -0.237 0.000 0.975 207 Q CA 3.313 58.961 55.803 -0.258 0.000 0.866 207 Q CB -0.077 28.515 28.738 -0.244 0.000 0.915 207 Q HN 0.792 9.001 8.270 -0.103 0.000 0.440 208 N N -0.728 117.907 118.700 -0.108 0.000 2.039 208 N HA -0.239 nan 4.740 nan 0.000 0.193 208 N C 1.823 177.319 175.510 -0.024 0.000 1.044 208 N CA 3.353 56.379 53.050 -0.040 0.000 0.847 208 N CB -0.278 38.188 38.487 -0.036 0.000 1.030 208 N HN -0.345 7.945 8.380 -0.097 0.032 0.422 209 T N 3.523 118.030 114.554 -0.078 0.000 2.674 209 T HA -0.324 nan 4.350 nan 0.000 0.265 209 T C 1.770 176.493 174.700 0.039 0.000 1.039 209 T CA 4.310 66.342 62.100 -0.113 0.000 1.150 209 T CB -0.433 68.236 68.868 -0.331 0.000 0.864 209 T HN -0.604 7.572 8.240 -0.107 0.000 0.427 210 R N 1.428 121.951 120.500 0.038 0.000 2.112 210 R HA -0.526 nan 4.340 nan 0.000 0.242 210 R C 1.998 178.484 176.300 0.309 0.000 1.137 210 R CA 3.769 59.980 56.100 0.185 0.000 0.944 210 R CB -0.094 30.209 30.300 0.005 0.000 0.857 210 R HN 0.253 8.490 8.270 -0.055 0.000 0.435 211 H N -1.951 117.208 119.070 0.148 0.000 2.423 211 H HA -0.221 nan 4.556 nan 0.000 0.297 211 H C 2.674 178.075 175.328 0.122 0.000 1.075 211 H CA 2.339 58.456 56.048 0.116 0.000 1.342 211 H CB 0.050 29.853 29.762 0.068 0.000 1.395 211 H HN -0.053 8.227 8.280 0.000 0.000 0.530 212 E N 0.253 120.607 120.200 0.257 0.000 2.085 212 E HA -0.412 nan 4.350 nan 0.000 0.194 212 E C 2.261 179.015 176.600 0.256 0.000 0.994 212 E CA 2.897 59.419 56.400 0.204 0.000 0.801 212 E CB -0.181 29.615 29.700 0.160 0.000 0.743 212 E HN -0.501 7.909 8.360 0.220 0.082 0.453 213 F N 0.963 121.044 119.950 0.217 0.000 2.084 213 F HA -0.295 nan 4.527 nan 0.000 0.296 213 F C 1.188 177.082 175.800 0.158 0.000 1.111 213 F CA 2.811 60.947 58.000 0.226 0.000 1.224 213 F CB 0.345 39.546 39.000 0.335 0.000 0.991 213 F HN -0.402 8.190 8.300 0.494 0.005 0.471 214 L N -2.464 118.747 121.223 -0.020 0.000 2.079 214 L HA -0.505 nan 4.340 nan 0.000 0.210 214 L C 2.770 179.556 176.870 -0.139 0.000 1.081 214 L CA 2.871 57.620 54.840 -0.152 0.000 0.752 214 L CB -0.563 41.548 42.059 0.087 0.000 0.896 214 L HN -0.175 8.246 8.230 0.319 0.000 0.433 215 R N 0.122 120.600 120.500 -0.037 0.000 2.081 215 R HA -0.301 nan 4.340 nan 0.000 0.235 215 R C 1.262 177.541 176.300 -0.036 0.000 1.131 215 R CA 2.839 58.922 56.100 -0.030 0.000 0.960 215 R CB -0.114 30.196 30.300 0.018 0.000 0.856 215 R HN 0.402 8.696 8.270 0.041 0.000 0.436 216 A N -3.154 119.644 122.820 -0.037 0.000 2.119 216 A HA -0.050 nan 4.320 nan 0.000 0.217 216 A C -0.734 176.855 177.584 0.008 0.000 1.153 216 A CA 0.910 52.964 52.037 0.028 0.000 0.692 216 A CB 0.535 19.560 19.000 0.041 0.000 0.799 216 A HN -0.458 7.570 8.150 -0.040 0.099 0.458 217 V N -1.876 117.917 119.914 -0.202 0.000 2.740 217 V HA -0.174 nan 4.120 nan 0.000 0.303 217 V C 0.089 176.169 176.094 -0.022 0.000 1.054 217 V CA 0.512 62.703 62.300 -0.180 0.000 1.106 217 V CB -0.509 31.112 31.823 -0.337 0.000 0.957 217 V HN -0.714 7.127 8.190 -0.298 0.170 0.486 218 R N 6.221 126.757 120.500 0.060 0.000 1.181 218 R HA -0.364 nan 4.340 nan 0.000 0.422 218 R C -1.963 174.395 176.300 0.097 0.000 1.335 218 R CA 0.289 56.422 56.100 0.055 0.000 1.047 218 R CB -0.400 29.877 30.300 -0.039 0.000 3.189 218 R HN 0.632 8.932 8.270 0.050 0.000 0.504 219 H N 4.880 123.941 119.070 -0.016 0.000 3.017 219 H HA 0.132 nan 4.556 nan 0.000 0.340 219 H C -1.477 173.875 175.328 0.040 0.000 1.014 219 H CA -1.131 54.944 56.048 0.045 0.000 1.341 219 H CB 2.486 32.266 29.762 0.030 0.000 1.739 219 H HN 0.377 8.741 8.280 0.139 0.000 0.506 220 H N 3.776 122.875 119.070 0.048 0.000 2.929 220 H HA -0.085 nan 4.556 nan 0.000 0.317 220 H C 0.456 175.813 175.328 0.049 0.000 1.031 220 H CA 0.746 56.814 56.048 0.033 0.000 1.466 220 H CB 0.426 30.190 29.762 0.004 0.000 1.482 220 H HN 0.330 8.823 8.280 0.356 0.000 0.561 221 N N 0.000 118.764 118.700 0.107 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 0.077 0.000 0.885 221 N CB 0.000 38.536 38.487 0.081 0.000 1.341 221 N HN 0.000 8.407 8.380 0.045 0.000 0.667