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 1fbx_1_G DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC 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 0.000 177.306 177.300 0.009 0.000 1.155 1 P CA 0.000 63.105 63.100 0.008 0.000 0.800 1 P CB 0.000 31.706 31.700 0.009 0.000 0.726 2 S N 1.470 117.175 115.700 0.008 0.000 5.776 2 S HA 0.354 4.824 4.470 0.000 0.000 0.126 2 S C -0.842 173.764 174.600 0.010 0.000 1.108 2 S CA 0.100 58.305 58.200 0.010 0.000 1.418 2 S CB -0.101 63.101 63.200 0.004 0.000 2.040 2 S HN 0.260 nan 8.310 nan 0.000 0.591 3 L N 2.007 123.229 121.223 -0.002 0.000 2.283 3 L HA 0.714 5.054 4.340 0.000 0.000 0.259 3 L C -0.311 176.548 176.870 -0.017 0.000 1.027 3 L CA -0.758 54.076 54.840 -0.010 0.000 0.828 3 L CB 2.083 44.118 42.059 -0.040 0.000 1.380 3 L HN 0.528 nan 8.230 nan 0.000 0.425 4 S N -0.809 114.876 115.700 -0.025 0.000 2.651 4 S HA 0.401 4.871 4.470 0.000 0.000 0.291 4 S C 0.565 175.132 174.600 -0.055 0.000 1.141 4 S CA -0.715 57.473 58.200 -0.021 0.000 1.027 4 S CB 2.024 65.232 63.200 0.013 0.000 1.043 4 S HN 0.638 nan 8.310 nan 0.000 0.530 5 K N 0.975 121.353 120.400 -0.038 0.000 1.988 5 K HA -0.192 4.128 4.320 0.000 0.000 0.221 5 K C 1.974 178.523 176.600 -0.085 0.000 1.053 5 K CA 2.379 58.636 56.287 -0.050 0.000 0.959 5 K CB -0.472 32.013 32.500 -0.025 0.000 0.728 5 K HN 0.699 nan 8.250 nan 0.000 0.447 6 E N 0.578 120.739 120.200 -0.064 0.000 2.058 6 E HA -0.216 4.134 4.350 0.000 0.000 0.194 6 E C 1.892 178.292 176.600 -0.334 0.000 0.997 6 E CA 1.503 57.845 56.400 -0.097 0.000 0.801 6 E CB -0.413 29.316 29.700 0.048 0.000 0.746 6 E HN 0.389 nan 8.360 nan 0.000 0.450 7 A N 1.375 123.946 122.820 -0.416 0.000 1.849 7 A HA -0.197 4.123 4.320 0.000 0.000 0.217 7 A C 2.433 179.705 177.584 -0.521 0.000 1.202 7 A CA 2.554 54.147 52.037 -0.740 0.000 0.629 7 A CB -1.317 17.483 19.000 -0.334 0.000 0.834 7 A HN 0.308 nan 8.150 nan 0.000 0.447 8 A N -0.465 122.174 122.820 -0.301 0.000 1.859 8 A HA -0.199 4.121 4.320 0.000 0.000 0.218 8 A C 2.236 179.694 177.584 -0.210 0.000 1.209 8 A CA 1.822 53.728 52.037 -0.220 0.000 0.639 8 A CB -1.007 17.916 19.000 -0.127 0.000 0.835 8 A HN 0.559 nan 8.150 nan 0.000 0.450 9 L N -0.702 120.416 121.223 -0.175 0.000 2.011 9 L HA -0.297 4.043 4.340 0.000 0.000 0.225 9 L C 2.629 179.408 176.870 -0.152 0.000 1.084 9 L CA 2.187 56.945 54.840 -0.136 0.000 0.791 9 L CB -0.515 41.483 42.059 -0.103 0.000 0.898 9 L HN 0.334 nan 8.230 nan 0.000 0.440 10 V N -0.762 119.034 119.914 -0.197 0.000 2.220 10 V HA -0.384 3.736 4.120 0.000 0.000 0.246 10 V C 2.416 178.447 176.094 -0.104 0.000 1.049 10 V CA 2.317 64.544 62.300 -0.121 0.000 1.003 10 V CB -0.885 30.844 31.823 -0.157 0.000 0.634 10 V HN 0.636 nan 8.190 nan 0.000 0.444 11 H N 0.196 119.019 119.070 -0.412 0.000 2.431 11 H HA -0.214 4.342 4.556 0.000 0.000 0.297 11 H C 2.169 177.368 175.328 -0.214 0.000 1.115 11 H CA 2.436 58.186 56.048 -0.496 0.000 1.277 11 H CB -0.072 29.029 29.762 -1.100 0.000 1.372 11 H HN 0.584 nan 8.280 nan 0.000 0.516 12 E N -0.368 119.610 120.200 -0.371 0.000 2.016 12 E HA -0.072 4.278 4.350 0.000 0.000 0.190 12 E C 2.487 178.960 176.600 -0.211 0.000 0.985 12 E CA 0.711 56.915 56.400 -0.327 0.000 0.802 12 E CB -0.249 29.336 29.700 -0.192 0.000 0.762 12 E HN 0.587 nan 8.360 nan 0.000 0.448 13 A N 1.177 123.918 122.820 -0.132 0.000 1.948 13 A HA -0.214 4.106 4.320 0.000 0.000 0.220 13 A C 2.155 179.699 177.584 -0.066 0.000 1.177 13 A CA 1.282 53.272 52.037 -0.079 0.000 0.636 13 A CB -0.700 18.272 19.000 -0.047 0.000 0.815 13 A HN 0.156 nan 8.150 nan 0.000 0.449 14 L N -0.916 120.272 121.223 -0.058 0.000 2.044 14 L HA -0.127 4.213 4.340 0.000 0.000 0.205 14 L C 2.495 179.335 176.870 -0.050 0.000 1.075 14 L CA 1.069 55.900 54.840 -0.015 0.000 0.747 14 L CB -0.620 41.493 42.059 0.091 0.000 0.903 14 L HN 0.236 nan 8.230 nan 0.000 0.435 15 V N 0.259 120.092 119.914 -0.136 0.000 2.490 15 V HA -0.279 3.841 4.120 0.000 0.000 0.250 15 V C 2.705 178.744 176.094 -0.092 0.000 1.061 15 V CA 1.705 63.924 62.300 -0.135 0.000 1.064 15 V CB -0.906 30.757 31.823 -0.266 0.000 0.670 15 V HN 0.474 nan 8.190 nan 0.000 0.461 16 A N 0.061 122.823 122.820 -0.096 0.000 1.930 16 A HA -0.146 4.174 4.320 0.000 0.000 0.217 16 A C 2.237 179.796 177.584 -0.042 0.000 1.175 16 A CA 1.438 53.435 52.037 -0.066 0.000 0.627 16 A CB -0.343 18.617 19.000 -0.066 0.000 0.815 16 A HN 0.451 nan 8.150 nan 0.000 0.443 17 R N -1.000 119.477 120.500 -0.037 0.000 2.317 17 R HA 0.265 4.605 4.340 0.000 0.000 0.208 17 R C 1.053 177.343 176.300 -0.016 0.000 0.914 17 R CA 0.639 56.725 56.100 -0.023 0.000 1.060 17 R CB -0.293 29.994 30.300 -0.021 0.000 1.015 17 R HN 0.658 nan 8.270 nan 0.000 0.498 18 G N 0.776 109.565 108.800 -0.018 0.000 2.323 18 G HA2 -0.260 3.700 3.960 0.000 0.000 0.292 18 G HA3 -0.260 3.700 3.960 0.000 0.000 0.292 18 G C 0.256 175.159 174.900 0.005 0.000 1.040 18 G CA 0.301 45.398 45.100 -0.006 0.000 0.942 18 G HN 0.389 nan 8.290 nan 0.000 0.506 19 L N -0.963 120.266 121.223 0.010 0.000 2.906 19 L HA 0.299 4.639 4.340 0.000 0.000 0.255 19 L C 0.975 177.878 176.870 0.055 0.000 1.166 19 L CA -0.459 54.392 54.840 0.019 0.000 0.977 19 L CB 0.284 42.343 42.059 -0.000 0.000 1.313 19 L HN 0.115 nan 8.230 nan 0.000 0.549 20 E N 1.029 121.274 120.200 0.076 0.000 2.383 20 E HA 0.107 4.457 4.350 0.000 0.000 0.264 20 E C -0.087 176.584 176.600 0.118 0.000 1.050 20 E CA 0.095 56.583 56.400 0.146 0.000 0.896 20 E CB 1.054 30.854 29.700 0.167 0.000 0.982 20 E HN -0.054 nan 8.360 nan 0.000 0.424 21 T N 5.159 119.796 114.554 0.139 0.000 2.908 21 T HA 0.088 4.438 4.350 0.000 0.000 0.301 21 T C -2.209 172.526 174.700 0.059 0.000 1.019 21 T CA -0.756 61.385 62.100 0.070 0.000 1.152 21 T CB 0.140 69.032 68.868 0.039 0.000 0.966 21 T HN 0.155 nan 8.240 nan 0.000 0.540 22 P HA 0.189 nan 4.420 nan 0.000 0.256 22 P C -1.024 176.284 177.300 0.014 0.000 1.189 22 P CA -0.058 63.055 63.100 0.022 0.000 0.808 22 P CB 0.161 31.865 31.700 0.007 0.000 0.793 23 L N 4.442 125.685 121.223 0.033 0.000 2.371 23 L HA 0.521 4.861 4.340 0.000 0.000 0.262 23 L C 0.364 177.247 176.870 0.022 0.000 1.006 23 L CA -0.652 54.202 54.840 0.023 0.000 0.818 23 L CB 2.156 44.242 42.059 0.046 0.000 1.354 23 L HN 0.205 nan 8.230 nan 0.000 0.415 24 R N 1.666 122.168 120.500 0.003 0.000 2.514 24 R HA 0.629 4.969 4.340 0.000 0.000 0.301 24 R C -2.267 174.030 176.300 -0.006 0.000 0.962 24 R CA -1.715 54.384 56.100 -0.001 0.000 0.882 24 R CB 0.741 31.032 30.300 -0.014 0.000 1.143 24 R HN 0.377 nan 8.270 nan 0.000 0.452 25 P HA -0.026 nan 4.420 nan 0.000 0.263 25 P C -1.973 175.305 177.300 -0.036 0.000 1.175 25 P CA -0.715 62.381 63.100 -0.007 0.000 0.761 25 P CB 0.261 31.961 31.700 -0.000 0.000 0.794 26 P HA -0.184 nan 4.420 nan 0.000 0.223 26 P C 0.699 177.906 177.300 -0.154 0.000 1.140 26 P CA 0.861 63.913 63.100 -0.079 0.000 0.783 26 P CB 0.020 31.694 31.700 -0.044 0.000 0.759 27 V N -3.382 116.470 119.914 -0.103 0.000 0.661 27 V HA -0.324 3.796 4.120 0.000 0.000 0.092 27 V C 0.647 176.710 176.094 -0.052 0.000 1.201 27 V CA 2.248 64.484 62.300 -0.107 0.000 3.194 27 V CB -2.100 29.598 31.823 -0.209 0.000 0.411 27 V HN 0.464 nan 8.190 nan 0.000 0.399 28 H N 1.171 120.251 119.070 0.017 0.000 2.492 28 H HA 0.733 5.289 4.556 0.000 0.000 0.345 28 H C -0.430 174.909 175.328 0.018 0.000 1.136 28 H CA -0.889 55.168 56.048 0.016 0.000 1.202 28 H CB 0.634 30.406 29.762 0.016 0.000 1.524 28 H HN 0.584 nan 8.280 nan 0.000 0.506 29 E N 2.735 123.059 120.200 0.206 0.000 2.175 29 E HA -0.038 4.312 4.350 0.000 0.000 0.247 29 E C -0.497 176.220 176.600 0.195 0.000 1.259 29 E CA 0.138 56.624 56.400 0.144 0.000 0.969 29 E CB 0.027 29.779 29.700 0.086 0.000 1.051 29 E HN 0.544 nan 8.360 nan 0.000 0.448 30 M N 3.207 122.929 119.600 0.204 0.000 2.149 30 M HA 0.151 4.631 4.480 0.000 0.000 0.342 30 M C -0.461 175.902 176.300 0.105 0.000 1.068 30 M CA -0.820 54.595 55.300 0.191 0.000 0.991 30 M CB 1.017 33.769 32.600 0.255 0.000 1.596 30 M HN 0.151 nan 8.290 nan 0.000 0.439 31 D N 3.285 123.734 120.400 0.081 0.000 2.506 31 D HA -0.060 4.580 4.640 0.000 0.000 0.234 31 D C 0.625 176.964 176.300 0.064 0.000 1.143 31 D CA 0.563 54.599 54.000 0.061 0.000 0.871 31 D CB 0.811 41.639 40.800 0.047 0.000 1.190 31 D HN 0.680 nan 8.370 nan 0.000 0.459 32 N N 2.452 121.186 118.700 0.058 0.000 2.120 32 N HA -0.146 4.594 4.740 0.000 0.000 0.188 32 N C 1.141 176.692 175.510 0.069 0.000 1.024 32 N CA 0.962 54.050 53.050 0.063 0.000 0.852 32 N CB -0.041 38.481 38.487 0.058 0.000 1.003 32 N HN 0.618 nan 8.380 nan 0.000 0.424 33 E N -0.331 119.904 120.200 0.059 0.000 2.204 33 E HA -0.094 4.256 4.350 0.000 0.000 0.195 33 E C 1.604 178.238 176.600 0.057 0.000 0.990 33 E CA 1.040 57.475 56.400 0.058 0.000 0.821 33 E CB -0.034 29.689 29.700 0.039 0.000 0.750 33 E HN 0.291 nan 8.360 nan 0.000 0.477 34 T N 0.484 115.072 114.554 0.057 0.000 2.812 34 T HA -0.067 4.283 4.350 0.000 0.000 0.264 34 T C 1.751 176.499 174.700 0.079 0.000 1.042 34 T CA 0.749 62.884 62.100 0.059 0.000 1.140 34 T CB -0.034 68.870 68.868 0.061 0.000 0.870 34 T HN 0.115 nan 8.240 nan 0.000 0.445 35 R N 1.120 121.673 120.500 0.089 0.000 2.083 35 R HA -0.048 4.292 4.340 0.000 0.000 0.237 35 R C 2.546 178.914 176.300 0.114 0.000 1.137 35 R CA 1.195 57.356 56.100 0.102 0.000 0.951 35 R CB -0.192 30.166 30.300 0.096 0.000 0.851 35 R HN 0.383 nan 8.270 nan 0.000 0.434 36 K N 0.605 121.072 120.400 0.111 0.000 1.987 36 K HA -0.170 4.150 4.320 0.000 0.000 0.216 36 K C 2.347 179.021 176.600 0.122 0.000 1.051 36 K CA 2.176 58.539 56.287 0.127 0.000 0.942 36 K CB -0.367 32.218 32.500 0.143 0.000 0.722 36 K HN 0.221 nan 8.250 nan 0.000 0.444 37 S N 1.741 117.496 115.700 0.092 0.000 2.380 37 S HA -0.197 4.273 4.470 0.000 0.000 0.229 37 S C 2.141 176.784 174.600 0.072 0.000 1.043 37 S CA 1.340 59.577 58.200 0.061 0.000 1.038 37 S CB -0.846 62.368 63.200 0.022 0.000 0.872 37 S HN 0.199 nan 8.310 nan 0.000 0.456 38 L N 0.767 122.047 121.223 0.095 0.000 1.994 38 L HA -0.047 4.293 4.340 0.000 0.000 0.208 38 L C 2.713 179.714 176.870 0.218 0.000 1.071 38 L CA 1.536 56.457 54.840 0.134 0.000 0.745 38 L CB -0.640 41.516 42.059 0.162 0.000 0.892 38 L HN 0.280 nan 8.230 nan 0.000 0.431 39 I N -0.062 120.627 120.570 0.199 0.000 2.208 39 I HA -0.323 3.847 4.170 0.000 0.000 0.245 39 I C 2.793 179.001 176.117 0.151 0.000 1.097 39 I CA 1.264 62.682 61.300 0.196 0.000 1.363 39 I CB -0.454 37.644 38.000 0.163 0.000 1.051 39 I HN 0.230 nan 8.210 nan 0.000 0.413 40 A N 0.713 123.599 122.820 0.110 0.000 1.908 40 A HA -0.152 4.168 4.320 0.000 0.000 0.218 40 A C 2.426 180.044 177.584 0.057 0.000 1.181 40 A CA 2.008 54.092 52.037 0.078 0.000 0.627 40 A CB -1.401 17.660 19.000 0.102 0.000 0.818 40 A HN 0.478 nan 8.150 nan 0.000 0.445 41 G N -1.840 106.984 108.800 0.041 0.000 2.394 41 G HA2 -0.193 3.767 3.960 0.000 0.000 0.215 41 G HA3 -0.193 3.767 3.960 0.000 0.000 0.215 41 G C 1.526 176.407 174.900 -0.031 0.000 1.165 41 G CA 0.920 46.006 45.100 -0.024 0.000 0.784 41 G HN 0.653 nan 8.290 nan 0.000 0.535 42 H N -0.301 118.785 119.070 0.026 0.000 2.387 42 H HA 0.004 4.560 4.556 0.000 0.000 0.299 42 H C 2.707 178.047 175.328 0.021 0.000 1.090 42 H CA 1.250 57.314 56.048 0.026 0.000 1.332 42 H CB 0.007 29.792 29.762 0.038 0.000 1.386 42 H HN 0.181 nan 8.280 nan 0.000 0.516 43 M N 0.066 119.747 119.600 0.135 0.000 2.132 43 M HA -0.117 4.363 4.480 0.000 0.000 0.263 43 M C 2.328 178.653 176.300 0.042 0.000 1.065 43 M CA 1.113 56.452 55.300 0.066 0.000 1.122 43 M CB -1.138 31.470 32.600 0.014 0.000 1.365 43 M HN 0.133 nan 8.290 nan 0.000 0.411 44 T N 0.481 115.053 114.554 0.030 0.000 2.699 44 T HA -0.171 4.179 4.350 0.000 0.000 0.268 44 T C 1.766 176.475 174.700 0.015 0.000 1.036 44 T CA 1.308 63.417 62.100 0.014 0.000 1.147 44 T CB -0.120 68.749 68.868 0.002 0.000 0.862 44 T HN 0.308 nan 8.240 nan 0.000 0.446 45 E N 0.715 120.927 120.200 0.019 0.000 2.023 45 E HA -0.062 4.288 4.350 0.000 0.000 0.196 45 E C 2.317 178.936 176.600 0.032 0.000 1.003 45 E CA 0.934 57.347 56.400 0.021 0.000 0.809 45 E CB -0.472 29.245 29.700 0.029 0.000 0.755 45 E HN 0.502 nan 8.360 nan 0.000 0.449 46 I N 0.763 121.361 120.570 0.047 0.000 2.118 46 I HA -0.332 3.838 4.170 0.000 0.000 0.241 46 I C 2.716 178.851 176.117 0.029 0.000 1.070 46 I CA 1.216 62.541 61.300 0.042 0.000 1.327 46 I CB -0.318 37.713 38.000 0.050 0.000 1.034 46 I HN 0.127 nan 8.210 nan 0.000 0.405 47 M N -0.256 119.359 119.600 0.025 0.000 2.144 47 M HA -0.300 4.180 4.480 0.000 0.000 0.260 47 M C 2.347 178.656 176.300 0.015 0.000 1.067 47 M CA 1.901 57.211 55.300 0.018 0.000 1.095 47 M CB -0.424 32.183 32.600 0.012 0.000 1.365 47 M HN 0.328 nan 8.290 nan 0.000 0.406 48 Q N 0.098 119.906 119.800 0.014 0.000 2.016 48 Q HA -0.102 4.238 4.340 0.000 0.000 0.200 48 Q C 2.000 178.007 176.000 0.012 0.000 0.978 48 Q CA 1.128 56.938 55.803 0.010 0.000 0.833 48 Q CB -0.271 28.471 28.738 0.007 0.000 0.895 48 Q HN 0.516 nan 8.270 nan 0.000 0.427 49 L N 0.747 121.980 121.223 0.016 0.000 2.556 49 L HA -0.178 4.162 4.340 0.000 0.000 0.230 49 L C 1.731 178.610 176.870 0.015 0.000 1.163 49 L CA 0.660 55.509 54.840 0.016 0.000 0.819 49 L CB -0.169 41.903 42.059 0.020 0.000 0.939 49 L HN 0.243 nan 8.230 nan 0.000 0.452 50 L N -0.974 120.259 121.223 0.016 0.000 2.640 50 L HA 0.146 4.486 4.340 0.000 0.000 0.230 50 L C 0.335 177.212 176.870 0.012 0.000 1.123 50 L CA -0.141 54.708 54.840 0.015 0.000 0.900 50 L CB 0.067 42.136 42.059 0.017 0.000 1.146 50 L HN 0.295 nan 8.230 nan 0.000 0.484 51 N N 0.376 119.082 118.700 0.010 0.000 2.815 51 N HA -0.146 4.594 4.740 0.000 0.000 0.249 51 N C -0.523 174.991 175.510 0.007 0.000 1.114 51 N CA 0.672 53.727 53.050 0.008 0.000 0.717 51 N CB -1.708 36.783 38.487 0.008 0.000 1.074 51 N HN 0.238 nan 8.380 nan 0.000 0.555 52 L N 0.761 121.989 121.223 0.007 0.000 2.276 52 L HA 0.231 4.571 4.340 0.000 0.000 0.286 52 L C 0.846 177.718 176.870 0.005 0.000 1.061 52 L CA -0.642 54.202 54.840 0.006 0.000 0.807 52 L CB 0.937 43.000 42.059 0.007 0.000 1.177 52 L HN -0.037 nan 8.230 nan 0.000 0.429 53 D N 3.750 124.152 120.400 0.003 0.000 2.429 53 D HA 0.011 4.651 4.640 0.000 0.000 0.253 53 D C 1.179 177.480 176.300 0.002 0.000 1.294 53 D CA 0.208 54.209 54.000 0.002 0.000 1.063 53 D CB 0.410 41.211 40.800 0.002 0.000 1.096 53 D HN 0.428 nan 8.370 nan 0.000 0.516 54 L N 2.429 123.653 121.223 0.002 0.000 2.351 54 L HA -0.213 4.127 4.340 0.000 0.000 0.220 54 L C 2.307 179.178 176.870 0.001 0.000 1.127 54 L CA 0.986 55.828 54.840 0.002 0.000 0.786 54 L CB -0.365 41.695 42.059 0.002 0.000 0.914 54 L HN 0.450 nan 8.230 nan 0.000 0.443 55 A N -0.407 122.414 122.820 0.000 0.000 1.933 55 A HA -0.211 4.109 4.320 0.000 0.000 0.218 55 A C 0.980 178.564 177.584 0.000 0.000 1.175 55 A CA 0.708 52.744 52.037 -0.000 0.000 0.628 55 A CB -0.540 18.459 19.000 -0.001 0.000 0.814 55 A HN 0.421 nan 8.150 nan 0.000 0.444 56 D N 0.557 120.957 120.400 0.000 0.000 2.629 56 D HA -0.058 4.582 4.640 0.000 0.000 0.228 56 D C 1.127 177.427 176.300 0.000 0.000 1.127 56 D CA 0.831 54.831 54.000 0.000 0.000 0.855 56 D CB 0.489 41.289 40.800 0.000 0.000 1.180 56 D HN 0.446 nan 8.370 nan 0.000 0.484 57 D N 1.584 121.984 120.400 -0.000 0.000 2.311 57 D HA -0.187 4.453 4.640 0.000 0.000 0.212 57 D C 1.194 177.494 176.300 0.000 0.000 0.972 57 D CA 0.913 54.913 54.000 0.000 0.000 0.887 57 D CB 0.064 40.864 40.800 -0.000 0.000 0.915 57 D HN 0.217 nan 8.370 nan 0.000 0.497 58 S N -0.999 114.700 115.700 -0.001 0.000 2.506 58 S HA 0.186 4.656 4.470 0.000 0.000 0.219 58 S C 1.802 176.401 174.600 -0.003 0.000 1.031 58 S CA -0.458 57.741 58.200 -0.002 0.000 0.911 58 S CB 0.075 63.272 63.200 -0.004 0.000 0.812 58 S HN 0.227 nan 8.310 nan 0.000 0.497 59 L N 1.168 122.390 121.223 -0.001 0.000 2.592 59 L HA 0.303 4.643 4.340 0.000 0.000 0.227 59 L C 2.134 179.005 176.870 0.002 0.000 1.127 59 L CA 0.183 55.022 54.840 -0.001 0.000 0.884 59 L CB -0.261 41.798 42.059 -0.000 0.000 1.065 59 L HN 0.416 nan 8.230 nan 0.000 0.457 60 M N -0.115 119.488 119.600 0.004 0.000 2.175 60 M HA -0.144 4.336 4.480 0.000 0.000 0.264 60 M C 1.859 178.169 176.300 0.017 0.000 1.063 60 M CA 1.648 56.953 55.300 0.008 0.000 1.119 60 M CB 0.210 32.814 32.600 0.006 0.000 1.377 60 M HN 0.130 nan 8.290 nan 0.000 0.415 61 E N -0.579 119.633 120.200 0.020 0.000 2.318 61 E HA -0.048 4.302 4.350 0.000 0.000 0.193 61 E C 1.859 178.475 176.600 0.027 0.000 0.998 61 E CA 1.103 57.527 56.400 0.039 0.000 0.859 61 E CB -0.376 29.345 29.700 0.035 0.000 0.812 61 E HN 0.501 nan 8.360 nan 0.000 0.492 62 T N 1.907 116.462 114.554 0.001 0.000 2.649 62 T HA -0.171 4.179 4.350 0.000 0.000 0.268 62 T C -0.907 173.776 174.700 -0.029 0.000 1.036 62 T CA 1.880 63.966 62.100 -0.023 0.000 1.157 62 T CB -1.202 67.654 68.868 -0.021 0.000 0.861 62 T HN 0.145 nan 8.240 nan 0.000 0.445 63 P HA -0.146 nan 4.420 nan 0.000 0.215 63 P C 1.290 178.605 177.300 0.024 0.000 1.157 63 P CA 1.380 64.483 63.100 0.005 0.000 0.874 63 P CB -0.095 31.620 31.700 0.026 0.000 0.790 64 H N -0.013 119.033 119.070 -0.039 0.000 2.353 64 H HA -0.017 4.539 4.556 0.000 0.000 0.300 64 H C 1.945 177.242 175.328 -0.050 0.000 1.090 64 H CA 1.668 57.695 56.048 -0.035 0.000 1.327 64 H CB -0.396 29.352 29.762 -0.022 0.000 1.383 64 H HN -0.072 nan 8.280 nan 0.000 0.508 65 R N -0.188 120.142 120.500 -0.283 0.000 2.081 65 R HA -0.062 4.278 4.340 0.000 0.000 0.235 65 R C 2.595 178.733 176.300 -0.271 0.000 1.131 65 R CA 1.638 57.538 56.100 -0.333 0.000 0.960 65 R CB -0.277 29.913 30.300 -0.184 0.000 0.856 65 R HN 0.371 nan 8.270 nan 0.000 0.436 66 I N 0.772 121.199 120.570 -0.240 0.000 2.208 66 I HA -0.286 3.884 4.170 0.000 0.000 0.245 66 I C 2.634 178.482 176.117 -0.449 0.000 1.097 66 I CA 1.256 62.339 61.300 -0.362 0.000 1.363 66 I CB -0.470 37.312 38.000 -0.364 0.000 1.051 66 I HN 0.220 nan 8.210 nan 0.000 0.413 67 A N 0.697 123.356 122.820 -0.268 0.000 1.858 67 A HA -0.257 4.063 4.320 0.000 0.000 0.216 67 A C 2.416 179.959 177.584 -0.069 0.000 1.190 67 A CA 1.833 53.797 52.037 -0.121 0.000 0.617 67 A CB -0.549 18.470 19.000 0.032 0.000 0.827 67 A HN 0.301 nan 8.150 nan 0.000 0.443 68 K N -0.890 119.399 120.400 -0.185 0.000 1.991 68 K HA -0.205 4.115 4.320 0.000 0.000 0.212 68 K C 2.224 178.785 176.600 -0.064 0.000 1.049 68 K CA 1.877 58.078 56.287 -0.143 0.000 0.932 68 K CB -0.322 31.984 32.500 -0.323 0.000 0.717 68 K HN 0.540 nan 8.250 nan 0.000 0.441 69 M N 0.018 119.556 119.600 -0.103 0.000 2.110 69 M HA -0.290 4.190 4.480 0.000 0.000 0.257 69 M C 1.881 178.208 176.300 0.045 0.000 1.071 69 M CA 1.935 57.201 55.300 -0.056 0.000 1.096 69 M CB -0.366 32.184 32.600 -0.083 0.000 1.300 69 M HN 0.180 nan 8.290 nan 0.000 0.411 70 Y N 0.051 120.296 120.300 -0.090 0.000 2.114 70 Y HA -0.223 4.327 4.550 0.000 0.000 0.282 70 Y C 2.487 178.456 175.900 0.116 0.000 1.165 70 Y CA 1.722 59.834 58.100 0.020 0.000 1.148 70 Y CB -1.341 37.278 38.460 0.264 0.000 0.972 70 Y HN 0.155 nan 8.280 nan 0.000 0.504 71 V N -0.399 119.662 119.914 0.245 0.000 2.374 71 V HA -0.138 3.982 4.120 0.000 0.000 0.241 71 V C 1.634 177.775 176.094 0.078 0.000 1.034 71 V CA 1.821 64.215 62.300 0.157 0.000 1.037 71 V CB -0.367 31.536 31.823 0.134 0.000 0.682 71 V HN 0.207 nan 8.190 nan 0.000 0.463 72 D N -0.678 119.748 120.400 0.044 0.000 2.347 72 D HA 0.026 4.667 4.640 0.000 0.000 0.213 72 D C 1.528 177.819 176.300 -0.015 0.000 0.985 72 D CA 0.545 54.554 54.000 0.015 0.000 0.879 72 D CB 0.567 41.372 40.800 0.008 0.000 0.919 72 D HN 0.587 nan 8.370 nan 0.000 0.526 73 E N 0.110 120.288 120.200 -0.037 0.000 3.658 73 E HA 0.168 4.518 4.350 0.000 0.000 0.302 73 E C 2.044 178.552 176.600 -0.154 0.000 0.845 73 E CA -0.391 55.956 56.400 -0.088 0.000 1.239 73 E CB 0.074 29.713 29.700 -0.101 0.000 2.708 73 E HN 0.008 nan 8.360 nan 0.000 0.533 74 I N -0.620 119.790 120.570 -0.267 0.000 2.479 74 I HA -0.189 3.981 4.170 0.000 0.000 0.258 74 I C 0.913 176.742 176.117 -0.480 0.000 1.165 74 I CA 1.587 62.625 61.300 -0.436 0.000 1.422 74 I CB -0.170 37.449 38.000 -0.635 0.000 1.087 74 I HN 0.049 nan 8.210 nan 0.000 0.441 75 F N 1.284 121.128 119.950 -0.177 0.000 2.683 75 F HA 0.250 4.777 4.527 0.000 0.000 0.306 75 F C 2.304 177.989 175.800 -0.191 0.000 1.102 75 F CA -0.264 57.597 58.000 -0.231 0.000 1.244 75 F CB -0.466 38.379 39.000 -0.258 0.000 1.029 75 F HN 0.120 nan 8.300 nan 0.000 0.545 76 S N -0.828 114.860 115.700 -0.019 0.000 2.500 76 S HA -0.081 4.389 4.470 0.000 0.000 0.239 76 S C 2.258 176.784 174.600 -0.123 0.000 0.989 76 S CA 1.017 59.195 58.200 -0.038 0.000 0.951 76 S CB -0.804 62.380 63.200 -0.028 0.000 0.759 76 S HN 0.363 nan 8.310 nan 0.000 0.523 77 G N 1.508 110.135 108.800 -0.288 0.000 2.534 77 G HA2 0.088 4.048 3.960 0.000 0.000 0.217 77 G HA3 0.088 4.048 3.960 0.000 0.000 0.217 77 G C 1.267 175.753 174.900 -0.691 0.000 1.128 77 G CA 0.395 45.045 45.100 -0.751 0.000 0.784 77 G HN 0.532 nan 8.290 nan 0.000 0.542 78 L N 0.086 121.109 121.223 -0.334 0.000 2.056 78 L HA 0.044 4.384 4.340 0.000 0.000 0.207 78 L C 0.976 177.730 176.870 -0.193 0.000 1.078 78 L CA 0.480 55.171 54.840 -0.249 0.000 0.749 78 L CB -0.247 41.723 42.059 -0.148 0.000 0.901 78 L HN 0.101 nan 8.230 nan 0.000 0.433 79 D N -1.070 119.271 120.400 -0.098 0.000 2.325 79 D HA -0.010 4.630 4.640 0.000 0.000 0.251 79 D C 0.679 177.014 176.300 0.060 0.000 1.196 79 D CA 0.013 54.011 54.000 -0.002 0.000 0.866 79 D CB 0.677 41.495 40.800 0.031 0.000 1.101 79 D HN 0.033 nan 8.370 nan 0.000 0.476 80 Y N 2.601 122.969 120.300 0.114 0.000 2.569 80 Y HA -0.093 4.457 4.550 0.000 0.000 0.293 80 Y C 2.309 178.243 175.900 0.057 0.000 1.144 80 Y CA 0.899 59.070 58.100 0.118 0.000 1.321 80 Y CB 0.099 38.533 38.460 -0.044 0.000 0.982 80 Y HN 0.620 nan 8.280 nan 0.000 0.558 81 A N -0.014 122.903 122.820 0.161 0.000 2.125 81 A HA -0.154 4.166 4.320 0.000 0.000 0.219 81 A C 1.510 179.147 177.584 0.088 0.000 1.156 81 A CA 1.386 53.484 52.037 0.102 0.000 0.671 81 A CB -0.366 18.676 19.000 0.070 0.000 0.794 81 A HN 0.400 nan 8.150 nan 0.000 0.459 82 N N -0.975 117.793 118.700 0.113 0.000 2.251 82 N HA 0.131 4.871 4.740 0.000 0.000 0.217 82 N C -0.403 175.090 175.510 -0.028 0.000 1.124 82 N CA -0.209 52.891 53.050 0.084 0.000 0.843 82 N CB -0.049 38.519 38.487 0.135 0.000 1.024 82 N HN 0.442 nan 8.380 nan 0.000 0.501 83 F N 4.123 123.879 119.950 -0.324 0.000 2.518 83 F HA 0.180 4.707 4.527 0.000 0.000 0.359 83 F C -1.503 174.090 175.800 -0.345 0.000 1.118 83 F CA -1.719 55.860 58.000 -0.702 0.000 1.287 83 F CB 0.447 39.135 39.000 -0.520 0.000 1.132 83 F HN 0.042 nan 8.300 nan 0.000 0.587 84 P HA 0.094 nan 4.420 nan 0.000 0.273 84 P C -1.648 175.514 177.300 -0.231 0.000 1.250 84 P CA -0.392 62.444 63.100 -0.439 0.000 0.793 84 P CB 0.675 32.084 31.700 -0.485 0.000 1.011 85 K N 1.028 121.359 120.400 -0.114 0.000 2.227 85 K HA 0.420 4.740 4.320 0.000 0.000 0.280 85 K C -0.057 176.522 176.600 -0.034 0.000 1.041 85 K CA -0.650 55.619 56.287 -0.030 0.000 0.905 85 K CB 0.655 33.144 32.500 -0.018 0.000 1.068 85 K HN 0.327 nan 8.250 nan 0.000 0.470 86 I N 2.838 123.416 120.570 0.012 0.000 2.353 86 I HA 0.135 4.305 4.170 0.000 0.000 0.293 86 I C 0.668 176.792 176.117 0.011 0.000 0.992 86 I CA -0.429 60.878 61.300 0.011 0.000 1.268 86 I CB 1.065 39.097 38.000 0.054 0.000 1.387 86 I HN 0.649 nan 8.210 nan 0.000 0.478 87 T N 5.819 120.375 114.554 0.003 0.000 2.797 87 T HA 0.748 5.098 4.350 0.000 0.000 0.279 87 T C -0.692 174.016 174.700 0.013 0.000 0.991 87 T CA -0.683 61.422 62.100 0.008 0.000 0.979 87 T CB 1.170 70.041 68.868 0.005 0.000 0.943 87 T HN 0.394 nan 8.240 nan 0.000 0.444 88 L N 5.533 126.767 121.223 0.019 0.000 2.415 88 L HA 0.512 4.852 4.340 0.000 0.000 0.268 88 L C 0.177 177.066 176.870 0.031 0.000 0.984 88 L CA -1.132 53.724 54.840 0.026 0.000 0.853 88 L CB 1.483 43.557 42.059 0.025 0.000 1.215 88 L HN 0.759 nan 8.230 nan 0.000 0.419 89 I N -0.819 119.774 120.570 0.038 0.000 2.612 89 I HA 0.374 4.544 4.170 0.000 0.000 0.295 89 I C 0.278 176.420 176.117 0.042 0.000 1.011 89 I CA -0.448 60.873 61.300 0.036 0.000 1.326 89 I CB 1.391 39.412 38.000 0.034 0.000 1.427 89 I HN 0.655 nan 8.210 nan 0.000 0.537 90 E N 4.172 124.392 120.200 0.033 0.000 2.376 90 E HA -0.068 4.282 4.350 0.000 0.000 0.266 90 E C -0.229 176.392 176.600 0.035 0.000 1.009 90 E CA -0.311 56.109 56.400 0.033 0.000 0.902 90 E CB 0.565 30.279 29.700 0.024 0.000 0.972 90 E HN 0.666 nan 8.360 nan 0.000 0.439 91 N N 4.305 123.028 118.700 0.039 0.000 2.892 91 N HA -0.033 4.707 4.740 0.000 0.000 0.300 91 N C 0.032 175.555 175.510 0.023 0.000 1.211 91 N CA 0.335 53.406 53.050 0.035 0.000 1.158 91 N CB 0.126 38.637 38.487 0.040 0.000 1.455 91 N HN 0.408 nan 8.380 nan 0.000 0.524 92 K N 0.949 121.361 120.400 0.020 0.000 2.305 92 K HA 0.027 4.347 4.320 0.000 0.000 0.199 92 K C 1.022 177.629 176.600 0.011 0.000 1.047 92 K CA 0.848 57.144 56.287 0.014 0.000 0.976 92 K CB 0.190 32.699 32.500 0.014 0.000 0.765 92 K HN 0.373 nan 8.250 nan 0.000 0.474 93 M N 0.919 120.526 119.600 0.011 0.000 2.619 93 M HA 0.032 4.512 4.480 0.000 0.000 0.251 93 M C -0.342 175.960 176.300 0.003 0.000 1.106 93 M CA 0.729 56.033 55.300 0.007 0.000 1.086 93 M CB -0.398 32.206 32.600 0.007 0.000 1.465 93 M HN -0.112 nan 8.290 nan 0.000 0.506 94 K N 0.417 120.820 120.400 0.004 0.000 3.689 94 K HA -0.125 4.195 4.320 0.000 0.000 0.276 94 K C -1.065 175.530 176.600 -0.008 0.000 0.932 94 K CA -0.136 56.151 56.287 0.000 0.000 0.758 94 K CB -2.008 30.492 32.500 -0.000 0.000 1.500 94 K HN 0.158 nan 8.250 nan 0.000 0.448 95 V N 2.526 122.433 119.914 -0.013 0.000 2.427 95 V HA 0.036 4.156 4.120 0.000 0.000 0.268 95 V C 1.073 177.143 176.094 -0.041 0.000 1.046 95 V CA 0.266 62.549 62.300 -0.030 0.000 0.970 95 V CB 1.070 32.867 31.823 -0.044 0.000 1.001 95 V HN 0.513 nan 8.190 nan 0.000 0.476 96 D N 2.438 122.816 120.400 -0.038 0.000 2.462 96 D HA 0.156 4.796 4.640 0.000 0.000 0.221 96 D C 0.284 176.554 176.300 -0.051 0.000 1.173 96 D CA -0.264 53.710 54.000 -0.042 0.000 0.831 96 D CB 0.686 41.468 40.800 -0.031 0.000 1.001 96 D HN 0.380 nan 8.370 nan 0.000 0.499 97 E N 0.770 120.939 120.200 -0.053 0.000 2.249 97 E HA 0.366 4.716 4.350 0.000 0.000 0.263 97 E C 0.468 177.034 176.600 -0.057 0.000 0.950 97 E CA -0.798 55.578 56.400 -0.041 0.000 0.827 97 E CB 2.112 31.800 29.700 -0.020 0.000 1.220 97 E HN 0.262 nan 8.360 nan 0.000 0.411 98 M N -0.536 119.059 119.600 -0.008 0.000 2.242 98 M HA 0.381 4.861 4.480 0.000 0.000 0.344 98 M C -0.333 175.951 176.300 -0.028 0.000 1.140 98 M CA -0.536 54.773 55.300 0.015 0.000 1.160 98 M CB 0.504 33.242 32.600 0.231 0.000 1.491 98 M HN -0.072 nan 8.290 nan 0.000 0.459 99 V N 2.558 122.388 119.914 -0.139 0.000 2.427 99 V HA 0.464 4.584 4.120 0.000 0.000 0.286 99 V C -0.080 176.050 176.094 0.061 0.000 1.034 99 V CA -0.316 61.936 62.300 -0.079 0.000 0.893 99 V CB 1.907 33.612 31.823 -0.196 0.000 0.982 99 V HN 1.028 nan 8.190 nan 0.000 0.452 100 T N 4.255 118.872 114.554 0.104 0.000 2.812 100 T HA 0.502 4.852 4.350 0.000 0.000 0.282 100 T C -0.597 174.183 174.700 0.134 0.000 0.990 100 T CA -0.359 61.835 62.100 0.156 0.000 0.960 100 T CB 1.654 70.640 68.868 0.196 0.000 0.948 100 T HN 0.297 nan 8.240 nan 0.000 0.438 101 V N 5.603 125.604 119.914 0.146 0.000 2.313 101 V HA 0.463 4.583 4.120 0.000 0.000 0.278 101 V C 0.377 176.541 176.094 0.116 0.000 1.017 101 V CA -0.786 61.581 62.300 0.112 0.000 0.823 101 V CB 0.666 32.553 31.823 0.105 0.000 1.010 101 V HN 0.779 nan 8.190 nan 0.000 0.443 102 R N 2.400 122.960 120.500 0.101 0.000 2.787 102 R HA 0.614 4.954 4.340 0.000 0.000 0.271 102 R C -0.602 175.744 176.300 0.077 0.000 0.993 102 R CA -0.673 55.497 56.100 0.117 0.000 0.993 102 R CB 1.022 31.429 30.300 0.178 0.000 1.155 102 R HN 0.466 nan 8.270 nan 0.000 0.486 103 D N 0.418 120.863 120.400 0.075 0.000 2.772 103 D HA -0.154 4.486 4.640 0.000 0.000 0.233 103 D C -0.369 175.945 176.300 0.023 0.000 1.143 103 D CA 0.970 54.993 54.000 0.039 0.000 0.700 103 D CB -1.081 39.737 40.800 0.030 0.000 1.076 103 D HN 0.540 nan 8.370 nan 0.000 0.430 104 I N 0.913 121.502 120.570 0.032 0.000 2.581 104 I HA -0.056 4.114 4.170 0.000 0.000 0.285 104 I C 1.266 177.389 176.117 0.011 0.000 1.129 104 I CA 0.394 61.708 61.300 0.024 0.000 1.397 104 I CB 0.403 38.423 38.000 0.034 0.000 1.399 104 I HN -0.161 nan 8.210 nan 0.000 0.537 105 T N 7.994 122.549 114.554 0.001 0.000 2.934 105 T HA 0.221 4.571 4.350 0.000 0.000 0.306 105 T C -0.240 174.456 174.700 -0.007 0.000 1.042 105 T CA 0.247 62.342 62.100 -0.008 0.000 1.145 105 T CB 0.306 69.166 68.868 -0.014 0.000 0.982 105 T HN 0.398 nan 8.240 nan 0.000 0.544 106 L N 3.967 125.183 121.223 -0.012 0.000 2.470 106 L HA 0.647 4.987 4.340 0.000 0.000 0.268 106 L C -0.673 176.179 176.870 -0.030 0.000 0.964 106 L CA -0.487 54.343 54.840 -0.015 0.000 0.839 106 L CB 1.978 44.034 42.059 -0.005 0.000 1.276 106 L HN 0.751 nan 8.230 nan 0.000 0.403 107 T N 0.682 115.209 114.554 -0.044 0.000 2.949 107 T HA 0.638 4.988 4.350 0.000 0.000 0.300 107 T C -0.580 174.072 174.700 -0.079 0.000 0.988 107 T CA -0.472 61.593 62.100 -0.059 0.000 0.993 107 T CB 1.688 70.518 68.868 -0.063 0.000 0.984 107 T HN 0.572 nan 8.240 nan 0.000 0.442 108 S N 1.927 117.575 115.700 -0.086 0.000 2.998 108 S HA 0.907 5.377 4.470 0.000 0.000 0.307 108 S C -0.937 173.601 174.600 -0.103 0.000 1.063 108 S CA -0.558 57.584 58.200 -0.097 0.000 0.895 108 S CB 1.521 64.674 63.200 -0.079 0.000 1.362 108 S HN 0.915 nan 8.310 nan 0.000 0.657 109 T N 1.197 115.699 114.554 -0.086 0.000 2.971 109 T HA 0.389 4.739 4.350 0.000 0.000 0.304 109 T C -0.400 174.291 174.700 -0.015 0.000 1.038 109 T CA -0.563 61.503 62.100 -0.056 0.000 1.007 109 T CB 0.471 69.278 68.868 -0.101 0.000 1.055 109 T HN 0.971 nan 8.240 nan 0.000 0.451 110 C N 2.975 122.319 119.300 0.073 0.000 2.637 110 C HA 0.370 4.830 4.460 0.000 0.000 0.418 110 C C 1.770 176.810 174.990 0.084 0.000 1.319 110 C CA -0.388 58.697 59.018 0.111 0.000 1.949 110 C CB -0.581 27.338 27.740 0.298 0.000 2.639 110 C HN 1.082 nan 8.230 nan 0.000 0.594 111 E N 0.939 121.101 120.200 -0.064 0.000 2.478 111 E HA -0.147 4.203 4.350 0.000 0.000 0.198 111 E C 1.052 177.682 176.600 0.050 0.000 1.046 111 E CA 1.075 57.472 56.400 -0.004 0.000 0.870 111 E CB -0.422 29.209 29.700 -0.115 0.000 0.818 111 E HN 0.975 nan 8.360 nan 0.000 0.527 112 H N -0.156 118.910 119.070 -0.006 0.000 2.482 112 H HA 0.107 4.663 4.556 0.000 0.000 0.286 112 H C 0.748 175.611 175.328 -0.775 0.000 1.017 112 H CA 1.087 56.912 56.048 -0.371 0.000 1.322 112 H CB 0.327 29.836 29.762 -0.421 0.000 1.426 112 H HN 0.382 nan 8.280 nan 0.000 0.546 113 H N -2.153 117.101 119.070 0.307 0.000 3.566 113 H HA 0.041 4.597 4.556 0.000 0.000 0.259 113 H C -0.387 175.155 175.328 0.357 0.000 1.184 113 H CA -0.214 55.973 56.048 0.232 0.000 1.107 113 H CB 0.517 30.390 29.762 0.185 0.000 1.726 113 H HN 0.101 nan 8.280 nan 0.000 0.743 114 F N 1.513 121.560 119.950 0.161 0.000 3.039 114 F HA -0.204 4.323 4.527 0.000 0.000 0.287 114 F C -0.286 175.615 175.800 0.168 0.000 0.956 114 F CA 0.058 58.155 58.000 0.162 0.000 0.971 114 F CB -2.012 37.084 39.000 0.160 0.000 0.943 114 F HN -0.063 nan 8.300 nan 0.000 0.766 115 V N -0.510 119.590 119.914 0.311 0.000 2.864 115 V HA 0.462 4.582 4.120 0.000 0.000 0.314 115 V C 0.679 176.852 176.094 0.132 0.000 1.073 115 V CA -1.033 61.392 62.300 0.209 0.000 0.956 115 V CB 2.273 34.233 31.823 0.227 0.000 1.023 115 V HN 0.227 nan 8.190 nan 0.000 0.435 116 T N 4.924 119.519 114.554 0.069 0.000 2.939 116 T HA 0.236 4.587 4.350 0.000 0.000 0.312 116 T C -0.175 174.591 174.700 0.110 0.000 1.064 116 T CA 0.780 62.897 62.100 0.029 0.000 1.136 116 T CB -0.176 68.642 68.868 -0.082 0.000 1.035 116 T HN 0.383 nan 8.240 nan 0.000 0.538 117 I N 2.611 123.181 120.570 -0.002 0.000 2.447 117 I HA 0.347 4.517 4.170 0.000 0.000 0.287 117 I C -0.539 175.551 176.117 -0.045 0.000 1.023 117 I CA -0.805 60.422 61.300 -0.122 0.000 1.083 117 I CB 1.981 39.783 38.000 -0.330 0.000 1.245 117 I HN 0.510 nan 8.210 nan 0.000 0.434 118 D N 4.616 125.029 120.400 0.021 0.000 2.492 118 D HA 0.764 5.404 4.640 0.000 0.000 0.248 118 D C -0.380 175.922 176.300 0.003 0.000 1.101 118 D CA -0.046 53.976 54.000 0.037 0.000 0.840 118 D CB 2.012 42.897 40.800 0.141 0.000 1.209 118 D HN 0.749 nan 8.370 nan 0.000 0.524 119 G N 1.789 110.580 108.800 -0.014 0.000 2.619 119 G HA2 0.547 4.507 3.960 0.000 0.000 0.305 119 G HA3 0.547 4.507 3.960 0.000 0.000 0.305 119 G C -1.432 173.460 174.900 -0.013 0.000 1.330 119 G CA -0.735 44.357 45.100 -0.013 0.000 0.789 119 G HN 0.309 nan 8.290 nan 0.000 0.487 120 K N -0.567 119.827 120.400 -0.010 0.000 2.316 120 K HA 0.805 5.125 4.320 0.000 0.000 0.251 120 K C -0.381 176.226 176.600 0.011 0.000 0.934 120 K CA -0.200 56.084 56.287 -0.005 0.000 0.802 120 K CB 2.068 34.558 32.500 -0.017 0.000 1.171 120 K HN 0.869 nan 8.250 nan 0.000 0.426 121 A N 1.523 124.357 122.820 0.023 0.000 2.337 121 A HA 0.735 5.055 4.320 0.000 0.000 0.329 121 A C -0.904 176.716 177.584 0.061 0.000 1.146 121 A CA -0.517 51.544 52.037 0.041 0.000 0.800 121 A CB 1.151 20.176 19.000 0.041 0.000 1.220 121 A HN 0.560 nan 8.150 nan 0.000 0.472 122 T N 1.593 116.200 114.554 0.088 0.000 2.840 122 T HA 0.557 4.907 4.350 0.000 0.000 0.287 122 T C -0.733 174.093 174.700 0.211 0.000 0.991 122 T CA -0.249 61.934 62.100 0.137 0.000 0.964 122 T CB 1.130 70.060 68.868 0.102 0.000 0.954 122 T HN 0.497 nan 8.240 nan 0.000 0.438 123 V N 2.152 122.171 119.914 0.175 0.000 2.769 123 V HA 0.976 5.096 4.120 0.000 0.000 0.312 123 V C -0.320 175.836 176.094 0.104 0.000 1.061 123 V CA -0.826 61.534 62.300 0.100 0.000 0.931 123 V CB 1.854 33.708 31.823 0.052 0.000 1.010 123 V HN 1.084 nan 8.190 nan 0.000 0.433 124 A N 3.484 126.241 122.820 -0.105 0.000 2.520 124 A HA 0.954 5.274 4.320 0.000 0.000 0.298 124 A C -1.561 175.981 177.584 -0.071 0.000 1.051 124 A CA -0.530 51.451 52.037 -0.093 0.000 0.690 124 A CB 1.853 20.714 19.000 -0.231 0.000 1.281 124 A HN 1.477 nan 8.150 nan 0.000 0.402 125 Y N -0.811 119.480 120.300 -0.015 0.000 2.655 125 Y HA 0.836 5.386 4.550 0.000 0.000 0.336 125 Y C -1.535 174.481 175.900 0.192 0.000 1.154 125 Y CA -1.896 56.270 58.100 0.111 0.000 1.055 125 Y CB 1.014 39.503 38.460 0.049 0.000 1.295 125 Y HN 0.491 nan 8.280 nan 0.000 0.465 126 I N 3.215 123.838 120.570 0.088 0.000 2.411 126 I HA 0.410 4.580 4.170 0.000 0.000 0.284 126 I C -2.607 173.486 176.117 -0.040 0.000 1.012 126 I CA -2.251 59.000 61.300 -0.082 0.000 1.119 126 I CB 1.945 39.930 38.000 -0.024 0.000 1.261 126 I HN 0.401 nan 8.210 nan 0.000 0.448 127 P HA 0.049 nan 4.420 nan 0.000 0.264 127 P C -0.119 177.213 177.300 0.053 0.000 1.193 127 P CA 0.077 63.196 63.100 0.030 0.000 0.763 127 P CB 1.171 32.846 31.700 -0.042 0.000 0.810 128 K N 2.317 122.776 120.400 0.098 0.000 2.758 128 K HA 0.059 4.379 4.320 0.000 0.000 0.247 128 K C 0.691 177.323 176.600 0.053 0.000 1.155 128 K CA 0.153 56.475 56.287 0.058 0.000 1.011 128 K CB 0.054 32.590 32.500 0.061 0.000 1.633 128 K HN 0.180 nan 8.250 nan 0.000 0.438 129 D N 0.340 120.776 120.400 0.059 0.000 2.323 129 D HA 0.096 4.736 4.640 0.000 0.000 0.218 129 D C -0.072 176.263 176.300 0.058 0.000 0.973 129 D CA 0.446 54.475 54.000 0.048 0.000 0.890 129 D CB 0.682 41.505 40.800 0.037 0.000 1.011 129 D HN 0.092 nan 8.370 nan 0.000 0.499 130 S N -0.096 115.652 115.700 0.080 0.000 2.532 130 S HA 0.581 5.051 4.470 0.000 0.000 0.301 130 S C -0.254 174.435 174.600 0.148 0.000 1.083 130 S CA -0.796 57.456 58.200 0.087 0.000 1.025 130 S CB 3.006 66.244 63.200 0.064 0.000 1.056 130 S HN -0.177 nan 8.310 nan 0.000 0.494 131 V N 3.027 123.025 119.914 0.139 0.000 2.304 131 V HA 0.348 4.468 4.120 0.000 0.000 0.278 131 V C 0.001 176.187 176.094 0.153 0.000 1.018 131 V CA -0.593 61.833 62.300 0.210 0.000 0.814 131 V CB 0.895 32.802 31.823 0.140 0.000 1.021 131 V HN 0.903 nan 8.190 nan 0.000 0.440 132 I N 3.803 124.449 120.570 0.126 0.000 2.754 132 I HA 0.369 4.539 4.170 0.000 0.000 0.285 132 I C 1.276 177.426 176.117 0.055 0.000 1.166 132 I CA 0.382 61.697 61.300 0.025 0.000 1.417 132 I CB 0.827 38.761 38.000 -0.108 0.000 1.382 132 I HN 0.703 nan 8.210 nan 0.000 0.588 133 G N 6.382 115.200 108.800 0.029 0.000 2.491 133 G HA2 0.124 4.084 3.960 0.000 0.000 0.238 133 G HA3 0.124 4.084 3.960 0.000 0.000 0.238 133 G C 0.762 175.681 174.900 0.032 0.000 1.277 133 G CA -0.457 44.663 45.100 0.033 0.000 0.851 133 G HN 0.806 nan 8.290 nan 0.000 0.573 134 L N 1.966 123.217 121.223 0.046 0.000 1.970 134 L HA -0.194 4.146 4.340 0.000 0.000 0.212 134 L C 3.304 180.188 176.870 0.023 0.000 1.071 134 L CA 2.021 56.891 54.840 0.049 0.000 0.751 134 L CB -0.611 41.478 42.059 0.051 0.000 0.889 134 L HN 0.735 nan 8.230 nan 0.000 0.432 135 S N -0.239 115.468 115.700 0.011 0.000 2.402 135 S HA -0.223 4.247 4.470 0.000 0.000 0.233 135 S C 2.018 176.607 174.600 -0.018 0.000 1.030 135 S CA 1.136 59.335 58.200 -0.003 0.000 1.003 135 S CB -0.277 62.918 63.200 -0.009 0.000 0.813 135 S HN 0.261 nan 8.310 nan 0.000 0.477 136 K N 1.337 121.722 120.400 -0.026 0.000 2.152 136 K HA 0.074 4.394 4.320 0.000 0.000 0.206 136 K C 1.990 178.560 176.600 -0.050 0.000 1.048 136 K CA 1.308 57.564 56.287 -0.052 0.000 0.933 136 K CB -0.901 31.567 32.500 -0.052 0.000 0.721 136 K HN 0.560 nan 8.250 nan 0.000 0.447 137 I N 1.553 122.106 120.570 -0.028 0.000 2.133 137 I HA -0.289 3.881 4.170 0.000 0.000 0.238 137 I C 1.942 178.063 176.117 0.007 0.000 1.074 137 I CA 1.136 62.428 61.300 -0.014 0.000 1.342 137 I CB -0.391 37.608 38.000 -0.002 0.000 1.053 137 I HN 0.236 nan 8.210 nan 0.000 0.404 138 N N 0.626 119.331 118.700 0.008 0.000 2.192 138 N HA -0.204 4.536 4.740 0.000 0.000 0.188 138 N C 1.957 177.467 175.510 0.001 0.000 1.013 138 N CA 1.110 54.167 53.050 0.011 0.000 0.863 138 N CB -0.205 38.285 38.487 0.005 0.000 0.990 138 N HN 0.378 nan 8.380 nan 0.000 0.430 139 R N 0.982 121.466 120.500 -0.025 0.000 2.062 139 R HA 0.054 4.394 4.340 0.000 0.000 0.229 139 R C 2.325 178.593 176.300 -0.053 0.000 1.128 139 R CA 0.575 56.641 56.100 -0.058 0.000 0.960 139 R CB -0.458 29.778 30.300 -0.107 0.000 0.855 139 R HN 0.267 nan 8.270 nan 0.000 0.432 140 I N 0.489 121.034 120.570 -0.041 0.000 2.286 140 I HA -0.249 3.921 4.170 0.000 0.000 0.248 140 I C 2.332 178.614 176.117 0.274 0.000 1.115 140 I CA 0.918 62.254 61.300 0.060 0.000 1.392 140 I CB -0.159 37.907 38.000 0.111 0.000 1.065 140 I HN -0.081 nan 8.210 nan 0.000 0.418 141 V N 0.202 120.218 119.914 0.170 0.000 2.233 141 V HA -0.303 3.817 4.120 0.000 0.000 0.247 141 V C 2.480 178.663 176.094 0.148 0.000 1.050 141 V CA 1.714 64.116 62.300 0.170 0.000 1.010 141 V CB -0.720 31.154 31.823 0.085 0.000 0.637 141 V HN 0.433 nan 8.190 nan 0.000 0.444 142 Q N -0.989 118.855 119.800 0.074 0.000 2.181 142 Q HA -0.222 4.118 4.340 0.000 0.000 0.205 142 Q C 2.043 178.046 176.000 0.005 0.000 0.980 142 Q CA 1.860 57.677 55.803 0.024 0.000 0.862 142 Q CB -0.632 28.104 28.738 -0.004 0.000 0.905 142 Q HN 0.702 nan 8.270 nan 0.000 0.429 143 F N 0.524 120.403 119.950 -0.118 0.000 2.046 143 F HA -0.233 4.294 4.527 0.000 0.000 0.297 143 F C 1.755 177.403 175.800 -0.254 0.000 1.123 143 F CA 1.423 59.265 58.000 -0.263 0.000 1.199 143 F CB -0.591 38.124 39.000 -0.476 0.000 0.972 143 F HN -0.033 nan 8.300 nan 0.000 0.474 144 F N 0.337 120.167 119.950 -0.199 0.000 2.502 144 F HA 0.057 4.584 4.527 0.000 0.000 0.298 144 F C 2.410 178.080 175.800 -0.217 0.000 1.111 144 F CA 0.763 58.598 58.000 -0.274 0.000 1.445 144 F CB -1.162 37.834 39.000 -0.006 0.000 1.081 144 F HN 0.117 nan 8.300 nan 0.000 0.558 145 A N -0.699 122.116 122.820 -0.009 0.000 1.897 145 A HA -0.098 4.222 4.320 0.000 0.000 0.215 145 A C 1.608 179.126 177.584 -0.109 0.000 1.181 145 A CA 0.685 52.699 52.037 -0.038 0.000 0.620 145 A CB -0.434 18.550 19.000 -0.026 0.000 0.821 145 A HN 0.150 nan 8.150 nan 0.000 0.443 146 Q N 1.105 120.799 119.800 -0.177 0.000 2.892 146 Q HA 0.157 4.497 4.340 0.000 0.000 0.237 146 Q C -0.650 175.263 176.000 -0.146 0.000 1.157 146 Q CA 0.607 56.299 55.803 -0.184 0.000 0.939 146 Q CB -0.673 27.942 28.738 -0.204 0.000 1.715 146 Q HN 0.565 nan 8.270 nan 0.000 0.451 147 R N 0.130 120.581 120.500 -0.082 0.000 2.668 147 R HA 0.408 4.748 4.340 0.000 0.000 0.272 147 R C -2.843 173.422 176.300 -0.058 0.000 1.019 147 R CA -2.156 53.906 56.100 -0.064 0.000 0.894 147 R CB 1.588 31.797 30.300 -0.151 0.000 1.228 147 R HN -0.025 nan 8.270 nan 0.000 0.460 148 P HA -0.010 nan 4.420 nan 0.000 0.267 148 P C -0.846 176.369 177.300 -0.141 0.000 1.209 148 P CA 0.239 63.184 63.100 -0.257 0.000 0.763 148 P CB 0.707 32.110 31.700 -0.495 0.000 0.816 149 Q N 1.270 121.012 119.800 -0.096 0.000 2.587 149 Q HA 0.605 4.945 4.340 0.000 0.000 0.293 149 Q C -1.214 174.738 176.000 -0.081 0.000 1.083 149 Q CA -0.971 54.789 55.803 -0.071 0.000 0.792 149 Q CB 2.627 31.343 28.738 -0.037 0.000 1.484 149 Q HN 0.098 nan 8.270 nan 0.000 0.446 150 V N 1.658 121.540 119.914 -0.053 0.000 2.483 150 V HA 0.098 4.218 4.120 0.000 0.000 0.297 150 V C 1.067 177.183 176.094 0.036 0.000 1.027 150 V CA -0.093 62.187 62.300 -0.033 0.000 0.855 150 V CB 1.762 33.553 31.823 -0.053 0.000 0.995 150 V HN 0.796 nan 8.190 nan 0.000 0.424 151 Q N 2.798 122.665 119.800 0.112 0.000 2.197 151 Q HA -0.249 4.091 4.340 0.000 0.000 0.207 151 Q C 1.370 177.404 176.000 0.057 0.000 0.984 151 Q CA 2.438 58.307 55.803 0.110 0.000 0.869 151 Q CB 0.324 29.183 28.738 0.202 0.000 0.906 151 Q HN 0.880 nan 8.270 nan 0.000 0.426 152 E N -0.323 119.903 120.200 0.044 0.000 2.204 152 E HA -0.153 4.197 4.350 0.000 0.000 0.194 152 E C 1.735 178.342 176.600 0.012 0.000 0.989 152 E CA 0.944 57.360 56.400 0.027 0.000 0.824 152 E CB -0.045 29.670 29.700 0.026 0.000 0.756 152 E HN 0.258 nan 8.360 nan 0.000 0.477 153 R N 0.087 120.591 120.500 0.008 0.000 2.075 153 R HA 0.000 4.340 4.340 0.000 0.000 0.220 153 R C 2.150 178.438 176.300 -0.019 0.000 1.118 153 R CA 0.431 56.529 56.100 -0.004 0.000 0.986 153 R CB -0.226 30.074 30.300 0.000 0.000 0.884 153 R HN 0.200 nan 8.270 nan 0.000 0.439 154 L N 1.228 122.447 121.223 -0.007 0.000 2.051 154 L HA -0.185 4.155 4.340 0.000 0.000 0.214 154 L C 1.765 178.607 176.870 -0.046 0.000 1.076 154 L CA 2.175 57.008 54.840 -0.012 0.000 0.758 154 L CB -0.745 41.322 42.059 0.013 0.000 0.890 154 L HN 0.182 nan 8.230 nan 0.000 0.433 155 T N -1.001 113.538 114.554 -0.025 0.000 2.777 155 T HA -0.143 4.207 4.350 0.000 0.000 0.266 155 T C 1.836 176.498 174.700 -0.062 0.000 1.040 155 T CA 1.266 63.349 62.100 -0.029 0.000 1.141 155 T CB -0.184 68.685 68.868 0.002 0.000 0.868 155 T HN 0.384 nan 8.240 nan 0.000 0.444 156 Q N 1.201 120.966 119.800 -0.058 0.000 2.084 156 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 156 Q C 2.444 178.367 176.000 -0.128 0.000 0.978 156 Q CA 1.432 57.194 55.803 -0.068 0.000 0.844 156 Q CB -0.328 28.385 28.738 -0.041 0.000 0.898 156 Q HN 0.668 nan 8.270 nan 0.000 0.426 157 Q N 0.059 119.741 119.800 -0.195 0.000 2.020 157 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 157 Q C 2.258 177.912 176.000 -0.577 0.000 0.982 157 Q CA 1.045 56.606 55.803 -0.404 0.000 0.838 157 Q CB -0.168 28.258 28.738 -0.521 0.000 0.899 157 Q HN 0.375 nan 8.270 nan 0.000 0.423 158 I N 0.592 120.885 120.570 -0.462 0.000 2.335 158 I HA -0.285 3.885 4.170 0.000 0.000 0.251 158 I C 2.285 178.302 176.117 -0.166 0.000 1.129 158 I CA 0.632 61.757 61.300 -0.293 0.000 1.402 158 I CB -0.290 37.645 38.000 -0.108 0.000 1.069 158 I HN 0.215 nan 8.210 nan 0.000 0.424 159 L N 1.059 122.196 121.223 -0.142 0.000 1.961 159 L HA -0.181 4.159 4.340 0.000 0.000 0.209 159 L C 2.427 179.252 176.870 -0.074 0.000 1.075 159 L CA 1.870 56.654 54.840 -0.093 0.000 0.749 159 L CB -0.520 41.494 42.059 -0.075 0.000 0.890 159 L HN 0.016 nan 8.230 nan 0.000 0.433 160 I N 0.490 121.012 120.570 -0.079 0.000 2.145 160 I HA -0.369 3.801 4.170 0.000 0.000 0.244 160 I C 2.756 178.860 176.117 -0.021 0.000 1.075 160 I CA 1.746 63.017 61.300 -0.048 0.000 1.332 160 I CB -2.184 35.785 38.000 -0.051 0.000 1.033 160 I HN 0.440 nan 8.210 nan 0.000 0.410 161 A N 1.264 124.064 122.820 -0.033 0.000 1.884 161 A HA -0.220 4.100 4.320 0.000 0.000 0.219 161 A C 2.456 180.099 177.584 0.098 0.000 1.197 161 A CA 1.952 54.053 52.037 0.106 0.000 0.637 161 A CB -1.071 18.064 19.000 0.225 0.000 0.827 161 A HN 0.445 nan 8.150 nan 0.000 0.450 162 L N -1.178 120.069 121.223 0.039 0.000 2.046 162 L HA -0.248 4.092 4.340 0.000 0.000 0.208 162 L C 2.924 179.783 176.870 -0.019 0.000 1.077 162 L CA 1.610 56.446 54.840 -0.007 0.000 0.747 162 L CB -0.620 41.401 42.059 -0.062 0.000 0.896 162 L HN 0.497 nan 8.230 nan 0.000 0.432 163 Q N -0.762 119.033 119.800 -0.008 0.000 2.135 163 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 163 Q C 2.205 178.211 176.000 0.010 0.000 0.981 163 Q CA 2.103 57.910 55.803 0.006 0.000 0.856 163 Q CB -0.183 28.559 28.738 0.006 0.000 0.902 163 Q HN 0.461 nan 8.270 nan 0.000 0.425 164 T N 0.909 115.470 114.554 0.012 0.000 2.770 164 T HA -0.044 4.306 4.350 0.000 0.000 0.263 164 T C 1.799 176.508 174.700 0.016 0.000 1.039 164 T CA 0.789 62.896 62.100 0.012 0.000 1.142 164 T CB -0.079 68.796 68.868 0.012 0.000 0.868 164 T HN 0.180 nan 8.240 nan 0.000 0.435 165 L N 0.435 121.676 121.223 0.030 0.000 2.093 165 L HA 0.063 4.403 4.340 0.000 0.000 0.208 165 L C 2.163 179.035 176.870 0.004 0.000 1.085 165 L CA 1.057 55.914 54.840 0.029 0.000 0.755 165 L CB -0.513 41.582 42.059 0.060 0.000 0.904 165 L HN 0.248 nan 8.230 nan 0.000 0.435 166 L N -0.236 120.978 121.223 -0.017 0.000 2.509 166 L HA 0.184 4.524 4.340 0.000 0.000 0.222 166 L C 1.204 178.094 176.870 0.033 0.000 1.123 166 L CA 0.286 55.119 54.840 -0.011 0.000 0.856 166 L CB -0.459 41.563 42.059 -0.062 0.000 0.985 166 L HN 0.419 nan 8.230 nan 0.000 0.456 167 G N 1.537 110.353 108.800 0.026 0.000 2.350 167 G HA2 -0.235 3.725 3.960 0.000 0.000 0.298 167 G HA3 -0.235 3.725 3.960 0.000 0.000 0.298 167 G C -0.024 174.902 174.900 0.044 0.000 1.037 167 G CA 0.534 45.652 45.100 0.030 0.000 1.074 167 G HN 0.346 nan 8.290 nan 0.000 0.511 168 T N -1.375 113.210 114.554 0.052 0.000 2.802 168 T HA 0.479 4.829 4.350 0.000 0.000 0.311 168 T C 0.554 175.292 174.700 0.063 0.000 1.405 168 T CA -0.679 61.460 62.100 0.065 0.000 1.016 168 T CB 1.475 70.408 68.868 0.109 0.000 1.352 168 T HN 0.004 nan 8.240 nan 0.000 0.498 169 N N 0.553 119.290 118.700 0.061 0.000 2.356 169 N HA 0.020 4.760 4.740 0.000 0.000 0.178 169 N C -0.034 175.545 175.510 0.116 0.000 1.075 169 N CA 0.096 53.184 53.050 0.063 0.000 0.889 169 N CB 0.093 38.606 38.487 0.042 0.000 0.999 169 N HN 0.426 nan 8.380 nan 0.000 0.464 170 N N 1.672 120.456 118.700 0.140 0.000 2.950 170 N HA 0.040 4.780 4.740 0.000 0.000 0.313 170 N C -0.736 175.045 175.510 0.452 0.000 1.213 170 N CA 0.327 53.528 53.050 0.251 0.000 1.184 170 N CB 0.091 38.641 38.487 0.105 0.000 1.454 170 N HN -0.052 nan 8.380 nan 0.000 0.532 171 V N -0.134 119.970 119.914 0.317 0.000 2.760 171 V HA 0.781 4.901 4.120 0.000 0.000 0.309 171 V C -0.283 175.603 176.094 -0.347 0.000 1.077 171 V CA -1.175 61.135 62.300 0.017 0.000 0.910 171 V CB 1.968 33.795 31.823 0.008 0.000 1.008 171 V HN 0.362 nan 8.190 nan 0.000 0.424 172 A N 3.619 125.923 122.820 -0.861 0.000 2.386 172 A HA 0.975 5.295 4.320 0.000 0.000 0.311 172 A C -1.261 175.933 177.584 -0.650 0.000 1.068 172 A CA -0.640 50.763 52.037 -1.056 0.000 0.743 172 A CB 2.039 19.641 19.000 -2.330 0.000 1.258 172 A HN 0.782 nan 8.150 nan 0.000 0.429 173 V N 0.810 120.561 119.914 -0.272 0.000 2.760 173 V HA 0.758 4.878 4.120 0.000 0.000 0.309 173 V C -0.231 175.945 176.094 0.137 0.000 1.077 173 V CA -0.434 61.855 62.300 -0.018 0.000 0.910 173 V CB 2.073 33.872 31.823 -0.040 0.000 1.008 173 V HN 0.955 nan 8.190 nan 0.000 0.424 174 S N 4.541 120.356 115.700 0.191 0.000 2.619 174 S HA 0.776 5.246 4.470 0.000 0.000 0.280 174 S C -1.217 173.427 174.600 0.073 0.000 1.150 174 S CA -0.394 57.887 58.200 0.136 0.000 0.978 174 S CB 0.952 64.223 63.200 0.119 0.000 1.041 174 S HN 0.565 nan 8.310 nan 0.000 0.485 175 I N 3.506 124.105 120.570 0.050 0.000 2.436 175 I HA 0.394 4.564 4.170 0.000 0.000 0.289 175 I C -0.798 175.340 176.117 0.034 0.000 1.010 175 I CA -0.574 60.749 61.300 0.039 0.000 1.098 175 I CB 1.839 39.863 38.000 0.040 0.000 1.266 175 I HN 0.526 nan 8.210 nan 0.000 0.434 176 D N 6.533 126.947 120.400 0.023 0.000 2.441 176 D HA 0.649 5.289 4.640 0.000 0.000 0.231 176 D C -1.084 175.232 176.300 0.027 0.000 1.073 176 D CA 0.010 54.023 54.000 0.022 0.000 0.850 176 D CB 1.844 42.646 40.800 0.003 0.000 1.062 176 D HN 0.635 nan 8.370 nan 0.000 0.524 177 A N 2.842 125.696 122.820 0.057 0.000 2.515 177 A HA 0.623 4.943 4.320 0.000 0.000 0.296 177 A C -1.190 176.448 177.584 0.089 0.000 1.094 177 A CA -0.608 51.452 52.037 0.038 0.000 0.718 177 A CB 1.799 20.788 19.000 -0.019 0.000 1.307 177 A HN 0.287 nan 8.150 nan 0.000 0.408 178 V N 2.694 122.618 119.914 0.018 0.000 2.370 178 V HA 0.329 4.449 4.120 0.000 0.000 0.283 178 V C -0.511 175.553 176.094 -0.052 0.000 1.023 178 V CA -0.407 61.890 62.300 -0.005 0.000 0.857 178 V CB 1.109 32.862 31.823 -0.116 0.000 0.985 178 V HN 0.856 nan 8.190 nan 0.000 0.443 179 H N 5.282 124.293 119.070 -0.099 0.000 2.594 179 H HA 0.202 4.758 4.556 0.000 0.000 0.304 179 H C -0.300 174.964 175.328 -0.107 0.000 1.068 179 H CA -0.204 55.829 56.048 -0.025 0.000 1.308 179 H CB 1.295 31.073 29.762 0.027 0.000 1.409 179 H HN 0.651 nan 8.280 nan 0.000 0.460 180 Y N 1.044 121.392 120.300 0.079 0.000 2.616 180 Y HA -0.130 4.420 4.550 0.000 0.000 0.296 180 Y C 2.432 178.350 175.900 0.030 0.000 1.154 180 Y CA 0.432 58.559 58.100 0.045 0.000 1.325 180 Y CB 0.012 38.485 38.460 0.022 0.000 1.007 180 Y HN 0.670 nan 8.280 nan 0.000 0.542 181 C N -3.203 116.179 119.300 0.137 0.000 2.626 181 C HA 0.267 4.727 4.460 0.000 0.000 0.266 181 C C 1.593 176.547 174.990 -0.060 0.000 1.317 181 C CA -0.241 58.760 59.018 -0.028 0.000 1.716 181 C CB -1.338 26.335 27.740 -0.112 0.000 1.819 181 C HN 0.217 nan 8.230 nan 0.000 0.578 182 V N 0.390 120.302 119.914 -0.002 0.000 3.645 182 V HA 0.160 4.280 4.120 0.000 0.000 0.275 182 V C 2.304 178.370 176.094 -0.046 0.000 1.356 182 V CA 1.122 63.406 62.300 -0.027 0.000 1.051 182 V CB -0.050 31.762 31.823 -0.018 0.000 0.828 182 V HN 0.633 nan 8.190 nan 0.000 0.441 183 K N 0.665 121.029 120.400 -0.059 0.000 2.344 183 K HA 0.268 4.588 4.320 0.000 0.000 0.200 183 K C 1.803 178.410 176.600 0.013 0.000 1.132 183 K CA 0.973 57.216 56.287 -0.074 0.000 0.935 183 K CB 0.340 32.690 32.500 -0.249 0.000 1.089 183 K HN 0.271 nan 8.250 nan 0.000 0.496 184 A N 1.826 124.698 122.820 0.087 0.000 2.218 184 A HA 0.102 4.422 4.320 0.000 0.000 0.209 184 A C 0.556 178.173 177.584 0.055 0.000 1.168 184 A CA 0.085 52.192 52.037 0.117 0.000 0.804 184 A CB -0.028 19.092 19.000 0.199 0.000 0.834 184 A HN 0.369 nan 8.150 nan 0.000 0.482 185 R N -2.898 117.614 120.500 0.020 0.000 2.774 185 R HA 0.470 4.810 4.340 0.000 0.000 0.279 185 R C 0.218 176.498 176.300 -0.033 0.000 1.022 185 R CA 0.473 56.570 56.100 -0.005 0.000 0.855 185 R CB -0.547 29.749 30.300 -0.007 0.000 1.279 185 R HN 1.518 nan 8.270 nan 0.000 0.485 186 G N 1.325 110.107 108.800 -0.031 0.000 2.496 186 G HA2 -0.296 3.664 3.960 0.000 0.000 0.243 186 G HA3 -0.296 3.664 3.960 0.000 0.000 0.243 186 G C 0.639 175.527 174.900 -0.020 0.000 1.176 186 G CA 0.291 45.370 45.100 -0.034 0.000 0.940 186 G HN 0.903 nan 8.290 nan 0.000 0.573 187 I N 2.063 122.621 120.570 -0.021 0.000 2.567 187 I HA 0.121 4.291 4.170 0.000 0.000 0.257 187 I C 1.588 177.696 176.117 -0.016 0.000 1.184 187 I CA 1.859 63.149 61.300 -0.016 0.000 1.451 187 I CB -0.460 37.530 38.000 -0.017 0.000 1.089 187 I HN 0.596 nan 8.210 nan 0.000 0.441 188 R N 1.563 122.052 120.500 -0.019 0.000 3.209 188 R HA -0.198 4.142 4.340 0.000 0.000 0.252 188 R C -0.469 175.819 176.300 -0.019 0.000 0.958 188 R CA 0.723 56.814 56.100 -0.015 0.000 0.651 188 R CB -2.114 28.183 30.300 -0.005 0.000 1.142 188 R HN 0.453 nan 8.270 nan 0.000 0.441 189 D N -0.091 120.291 120.400 -0.030 0.000 2.317 189 D HA 0.320 4.960 4.640 0.000 0.000 0.234 189 D C 0.817 177.089 176.300 -0.047 0.000 1.112 189 D CA 0.346 54.327 54.000 -0.032 0.000 0.840 189 D CB 1.247 42.026 40.800 -0.034 0.000 1.078 189 D HN 0.367 nan 8.370 nan 0.000 0.486 190 A N 2.809 125.608 122.820 -0.036 0.000 2.208 190 A HA -0.012 4.308 4.320 0.000 0.000 0.209 190 A C 1.596 179.154 177.584 -0.043 0.000 1.161 190 A CA 1.192 53.204 52.037 -0.041 0.000 0.782 190 A CB -0.037 18.953 19.000 -0.016 0.000 0.816 190 A HN 0.623 nan 8.150 nan 0.000 0.477 191 T N -3.259 111.274 114.554 -0.035 0.000 2.958 191 T HA 0.186 4.536 4.350 0.000 0.000 0.256 191 T C 0.998 175.682 174.700 -0.026 0.000 0.983 191 T CA 0.584 62.668 62.100 -0.026 0.000 0.924 191 T CB -0.589 68.270 68.868 -0.015 0.000 1.136 191 T HN 0.470 nan 8.240 nan 0.000 0.506 192 S N 1.349 117.030 115.700 -0.032 0.000 2.600 192 S HA 0.758 5.228 4.470 0.000 0.000 0.265 192 S C -0.042 174.544 174.600 -0.023 0.000 1.325 192 S CA -0.287 57.898 58.200 -0.025 0.000 1.002 192 S CB 1.044 64.227 63.200 -0.028 0.000 0.921 192 S HN 1.049 nan 8.310 nan 0.000 0.554 193 A N 1.009 123.825 122.820 -0.006 0.000 2.594 193 A HA 0.714 5.034 4.320 0.000 0.000 0.295 193 A C -0.470 177.127 177.584 0.022 0.000 1.071 193 A CA -0.909 51.139 52.037 0.018 0.000 0.685 193 A CB 1.321 20.331 19.000 0.018 0.000 1.285 193 A HN 0.824 nan 8.150 nan 0.000 0.405 194 T N 1.714 116.302 114.554 0.056 0.000 2.823 194 T HA 0.640 4.990 4.350 0.000 0.000 0.279 194 T C -0.418 174.310 174.700 0.047 0.000 0.998 194 T CA -0.169 61.950 62.100 0.032 0.000 0.994 194 T CB 1.357 70.228 68.868 0.004 0.000 0.960 194 T HN 0.588 nan 8.240 nan 0.000 0.448 195 T N 3.245 117.813 114.554 0.023 0.000 2.772 195 T HA 0.605 4.955 4.350 0.000 0.000 0.288 195 T C 0.219 174.934 174.700 0.026 0.000 0.994 195 T CA -0.818 61.295 62.100 0.022 0.000 0.951 195 T CB 0.877 69.746 68.868 0.001 0.000 0.933 195 T HN 0.766 nan 8.240 nan 0.000 0.447 196 T N -0.095 114.482 114.554 0.037 0.000 2.885 196 T HA 0.848 5.198 4.350 0.000 0.000 0.285 196 T C -0.212 174.515 174.700 0.045 0.000 1.019 196 T CA -0.880 61.243 62.100 0.039 0.000 1.010 196 T CB 1.949 70.843 68.868 0.043 0.000 1.022 196 T HN 0.619 nan 8.240 nan 0.000 0.466 197 T N -0.906 113.679 114.554 0.051 0.000 2.894 197 T HA 0.691 5.041 4.350 0.000 0.000 0.309 197 T C -1.187 173.549 174.700 0.060 0.000 1.208 197 T CA -0.698 61.448 62.100 0.076 0.000 1.016 197 T CB 1.780 70.718 68.868 0.116 0.000 1.192 197 T HN 0.663 nan 8.240 nan 0.000 0.491 198 S N 2.046 117.774 115.700 0.046 0.000 2.647 198 S HA 0.640 5.110 4.470 0.000 0.000 0.300 198 S C -0.879 173.715 174.600 -0.010 0.000 1.129 198 S CA -0.766 57.444 58.200 0.016 0.000 1.029 198 S CB 0.752 63.945 63.200 -0.011 0.000 1.007 198 S HN 0.708 nan 8.310 nan 0.000 0.484 199 L N 2.554 123.790 121.223 0.020 0.000 2.322 199 L HA 0.835 5.175 4.340 0.000 0.000 0.281 199 L C 0.620 177.525 176.870 0.058 0.000 1.014 199 L CA -0.641 54.216 54.840 0.028 0.000 0.815 199 L CB 1.803 43.931 42.059 0.116 0.000 1.247 199 L HN 0.750 nan 8.230 nan 0.000 0.421 200 G N 0.355 109.208 108.800 0.089 0.000 2.600 200 G HA2 0.615 4.575 3.960 0.000 0.000 0.303 200 G HA3 0.615 4.575 3.960 0.000 0.000 0.303 200 G C 0.181 175.179 174.900 0.164 0.000 1.253 200 G CA -0.088 45.073 45.100 0.102 0.000 0.974 200 G HN 0.896 nan 8.290 nan 0.000 0.483 201 G N -0.400 108.453 108.800 0.090 0.000 2.661 201 G HA2 -0.310 3.650 3.960 0.000 0.000 0.327 201 G HA3 -0.310 3.650 3.960 0.000 0.000 0.327 201 G C 1.330 176.233 174.900 0.006 0.000 1.320 201 G CA 0.741 45.869 45.100 0.048 0.000 0.997 201 G HN 1.156 nan 8.290 nan 0.000 0.543 202 L N -0.059 121.102 121.223 -0.103 0.000 2.450 202 L HA 0.073 4.413 4.340 0.000 0.000 0.224 202 L C 2.626 179.349 176.870 -0.244 0.000 1.149 202 L CA 0.820 55.536 54.840 -0.207 0.000 0.816 202 L CB -0.396 41.468 42.059 -0.325 0.000 0.932 202 L HN 0.372 nan 8.230 nan 0.000 0.449 203 F N -0.205 119.734 119.950 -0.019 0.000 2.512 203 F HA -0.060 4.467 4.527 0.000 0.000 0.296 203 F C 2.498 178.307 175.800 0.015 0.000 1.110 203 F CA 0.973 58.968 58.000 -0.009 0.000 1.446 203 F CB -0.113 38.840 39.000 -0.079 0.000 1.092 203 F HN -0.056 nan 8.300 nan 0.000 0.554 204 K N -0.211 120.281 120.400 0.152 0.000 2.244 204 K HA -0.027 4.293 4.320 0.000 0.000 0.200 204 K C 2.143 178.768 176.600 0.041 0.000 1.052 204 K CA 1.073 57.418 56.287 0.096 0.000 0.980 204 K CB 0.098 32.645 32.500 0.077 0.000 0.838 204 K HN 0.209 nan 8.250 nan 0.000 0.481 205 S N -0.636 115.070 115.700 0.010 0.000 2.456 205 S HA 0.033 4.503 4.470 0.000 0.000 0.224 205 S C 0.995 175.573 174.600 -0.037 0.000 1.035 205 S CA -0.146 58.045 58.200 -0.015 0.000 0.940 205 S CB 0.224 63.412 63.200 -0.020 0.000 0.799 205 S HN 0.075 nan 8.310 nan 0.000 0.508 206 S N 1.477 117.142 115.700 -0.058 0.000 2.411 206 S HA 0.313 4.783 4.470 0.000 0.000 0.294 206 S C 0.879 175.433 174.600 -0.077 0.000 1.115 206 S CA -0.581 57.575 58.200 -0.073 0.000 1.071 206 S CB 1.163 64.303 63.200 -0.100 0.000 0.967 206 S HN 0.348 nan 8.310 nan 0.000 0.488 207 Q N 5.064 124.807 119.800 -0.096 0.000 2.077 207 Q HA -0.197 4.143 4.340 0.000 0.000 0.206 207 Q C 1.746 177.650 176.000 -0.161 0.000 0.989 207 Q CA 2.667 58.366 55.803 -0.173 0.000 0.853 207 Q CB -0.588 28.051 28.738 -0.165 0.000 0.907 207 Q HN 0.891 nan 8.270 nan 0.000 0.418 208 N N -1.325 117.326 118.700 -0.082 0.000 2.025 208 N HA -0.146 4.594 4.740 0.000 0.000 0.194 208 N C 1.507 177.024 175.510 0.012 0.000 1.044 208 N CA 2.504 55.537 53.050 -0.028 0.000 0.851 208 N CB -0.771 37.700 38.487 -0.026 0.000 1.036 208 N HN 0.278 nan 8.380 nan 0.000 0.422 209 T N 0.587 115.124 114.554 -0.028 0.000 2.652 209 T HA -0.183 4.167 4.350 0.000 0.000 0.267 209 T C 1.822 176.608 174.700 0.144 0.000 1.039 209 T CA 1.408 63.486 62.100 -0.036 0.000 1.153 209 T CB -0.397 68.322 68.868 -0.249 0.000 0.863 209 T HN 0.314 nan 8.240 nan 0.000 0.428 210 R N 0.263 120.852 120.500 0.149 0.000 2.112 210 R HA -0.188 4.152 4.340 0.000 0.000 0.242 210 R C 2.176 178.726 176.300 0.417 0.000 1.137 210 R CA 2.082 58.370 56.100 0.314 0.000 0.944 210 R CB -0.501 29.901 30.300 0.170 0.000 0.857 210 R HN 0.643 nan 8.270 nan 0.000 0.435 211 H N -0.920 118.244 119.070 0.156 0.000 2.495 211 H HA -0.023 4.533 4.556 0.000 0.000 0.287 211 H C 1.889 177.287 175.328 0.118 0.000 1.033 211 H CA 0.591 56.708 56.048 0.114 0.000 1.307 211 H CB 0.282 30.084 29.762 0.066 0.000 1.401 211 H HN 0.464 nan 8.280 nan 0.000 0.555 212 E N 0.485 120.850 120.200 0.275 0.000 2.047 212 E HA -0.167 4.183 4.350 0.000 0.000 0.191 212 E C 1.708 178.461 176.600 0.255 0.000 0.987 212 E CA 0.776 57.307 56.400 0.218 0.000 0.799 212 E CB -0.004 29.815 29.700 0.198 0.000 0.752 212 E HN 0.309 nan 8.360 nan 0.000 0.449 213 F N 1.364 121.442 119.950 0.215 0.000 2.102 213 F HA -0.158 4.369 4.527 0.000 0.000 0.298 213 F C 1.860 177.709 175.800 0.081 0.000 1.105 213 F CA 1.284 59.384 58.000 0.166 0.000 1.239 213 F CB -0.340 38.770 39.000 0.183 0.000 0.991 213 F HN -0.058 nan 8.300 nan 0.000 0.474 214 L N 0.155 121.338 121.223 -0.068 0.000 2.079 214 L HA -0.235 4.105 4.340 0.000 0.000 0.210 214 L C 2.754 179.482 176.870 -0.235 0.000 1.081 214 L CA 1.725 56.426 54.840 -0.231 0.000 0.752 214 L CB -0.775 41.257 42.059 -0.044 0.000 0.896 214 L HN 0.171 nan 8.230 nan 0.000 0.433 215 R N 0.418 120.848 120.500 -0.117 0.000 2.081 215 R HA -0.187 4.153 4.340 0.000 0.000 0.235 215 R C 2.329 178.545 176.300 -0.141 0.000 1.131 215 R CA 1.473 57.512 56.100 -0.101 0.000 0.960 215 R CB -0.192 30.098 30.300 -0.017 0.000 0.856 215 R HN 0.331 nan 8.270 nan 0.000 0.436 216 A N 1.005 123.745 122.820 -0.135 0.000 1.858 216 A HA -0.014 4.306 4.320 0.000 0.000 0.216 216 A C 1.057 178.385 177.584 -0.427 0.000 1.190 216 A CA 1.059 53.036 52.037 -0.099 0.000 0.617 216 A CB -0.652 18.367 19.000 0.032 0.000 0.827 216 A HN 0.171 nan 8.150 nan 0.000 0.443 217 V N 0.045 119.638 119.914 -0.534 0.000 2.752 217 V HA 0.180 4.300 4.120 0.000 0.000 0.306 217 V C 0.830 176.631 176.094 -0.489 0.000 1.099 217 V CA 1.247 63.224 62.300 -0.539 0.000 1.240 217 V CB -0.239 31.231 31.823 -0.588 0.000 0.887 217 V HN 0.813 nan 8.190 nan 0.000 0.499 218 R N 3.088 123.338 120.500 -0.416 0.000 2.506 218 R HA -0.119 4.221 4.340 0.000 0.000 0.325 218 R C -0.873 175.224 176.300 -0.338 0.000 1.002 218 R CA 0.285 56.217 56.100 -0.281 0.000 0.620 218 R CB -2.204 27.978 30.300 -0.197 0.000 1.773 218 R HN 0.889 nan 8.270 nan 0.000 0.429 219 H N 3.139 122.208 119.070 -0.003 0.000 2.360 219 H HA 0.140 4.696 4.556 0.000 0.000 0.233 219 H C -0.096 175.263 175.328 0.052 0.000 1.473 219 H CA -0.545 55.516 56.048 0.021 0.000 1.352 219 H CB 0.360 30.125 29.762 0.005 0.000 1.493 219 H HN 0.336 nan 8.280 nan 0.000 0.533 220 H N 3.878 122.987 119.070 0.064 0.000 3.444 220 H HA -0.082 4.474 4.556 0.000 0.000 0.224 220 H C -0.204 175.151 175.328 0.047 0.000 1.034 220 H CA 0.608 56.680 56.048 0.039 0.000 1.416 220 H CB -0.579 29.193 29.762 0.016 0.000 1.591 220 H HN 0.671 nan 8.280 nan 0.000 0.522 221 N N 0.000 118.715 118.700 0.026 0.000 1.763 221 N HA 0.000 4.740 4.740 0.000 0.000 0.220 221 N CA 0.000 53.082 53.050 0.053 0.000 0.885 221 N CB 0.000 38.546 38.487 0.099 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667