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 1agp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG ADGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.254 176.300 -0.077 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.044 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.031 0.000 1.302 2 T N 4.142 118.632 114.554 -0.107 0.000 2.853 2 T HA 0.132 nan 4.350 nan 0.000 0.298 2 T C -0.883 173.663 174.700 -0.256 0.000 0.978 2 T CA 0.815 62.782 62.100 -0.222 0.000 1.152 2 T CB 0.035 68.746 68.868 -0.262 0.000 0.914 2 T HN 0.327 8.521 8.240 -0.077 0.000 0.539 3 E N 4.495 124.518 120.200 -0.294 0.000 2.195 3 E HA 0.656 nan 4.350 nan 0.000 0.271 3 E C -1.444 174.962 176.600 -0.324 0.000 0.923 3 E CA -1.177 55.104 56.400 -0.199 0.000 0.790 3 E CB 3.083 32.725 29.700 -0.097 0.000 1.155 3 E HN 0.199 8.388 8.360 -0.285 0.000 0.402 4 Y N 0.904 121.208 120.300 0.007 0.000 2.361 4 Y HA 0.162 nan 4.550 nan 0.000 0.337 4 Y C -1.432 174.465 175.900 -0.004 0.000 0.965 4 Y CA -1.281 56.821 58.100 0.004 0.000 1.091 4 Y CB 3.126 41.594 38.460 0.013 0.000 1.182 4 Y HN 0.919 9.261 8.280 0.103 0.000 0.450 5 K N 4.665 125.128 120.400 0.104 0.000 2.300 5 K HA 0.453 nan 4.320 nan 0.000 0.264 5 K C -1.343 175.227 176.600 -0.050 0.000 1.083 5 K CA -0.630 55.670 56.287 0.022 0.000 0.958 5 K CB 0.232 32.730 32.500 -0.003 0.000 1.318 5 K HN 0.429 9.023 8.250 0.105 -0.281 0.448 6 L N 4.791 125.992 121.223 -0.036 0.000 2.265 6 L HA 0.634 nan 4.340 nan 0.000 0.289 6 L C -1.353 175.406 176.870 -0.186 0.000 1.033 6 L CA -0.898 53.877 54.840 -0.108 0.000 0.814 6 L CB 0.503 42.587 42.059 0.041 0.000 1.203 6 L HN 0.418 8.661 8.230 0.022 0.000 0.423 7 V N 5.459 125.129 119.914 -0.407 0.000 2.427 7 V HA 0.493 nan 4.120 nan 0.000 0.286 7 V C -0.859 175.115 176.094 -0.201 0.000 1.034 7 V CA -0.917 61.178 62.300 -0.340 0.000 0.893 7 V CB 1.070 32.591 31.823 -0.505 0.000 0.982 7 V HN 0.934 8.641 8.190 -0.629 0.106 0.452 8 V N 7.005 126.836 119.914 -0.140 0.000 2.350 8 V HA 0.590 nan 4.120 nan 0.000 0.276 8 V C -1.184 174.836 176.094 -0.123 0.000 1.028 8 V CA -0.897 61.334 62.300 -0.116 0.000 0.860 8 V CB -0.550 31.236 31.823 -0.062 0.000 0.990 8 V HN 0.068 8.172 8.190 -0.143 0.000 0.453 9 V N 1.126 120.963 119.914 -0.129 0.000 2.769 9 V HA 0.886 nan 4.120 nan 0.000 0.312 9 V C -1.519 174.303 176.094 -0.454 0.000 1.061 9 V CA -3.104 59.037 62.300 -0.265 0.000 0.931 9 V CB 2.971 34.648 31.823 -0.244 0.000 1.010 9 V HN 0.473 8.597 8.190 -0.111 0.000 0.433 10 G N -0.057 108.385 108.800 -0.597 0.000 2.358 10 G HA2 0.078 nan 3.960 nan 0.000 0.301 10 G HA3 0.078 nan 3.960 nan 0.000 0.301 10 G C -2.152 172.731 174.900 -0.028 0.000 1.539 10 G CA 0.232 45.121 45.100 -0.351 0.000 0.893 10 G HN -0.501 7.495 8.290 -0.490 0.000 0.636 11 A N -0.292 122.615 122.820 0.145 0.000 2.387 11 A HA -0.108 nan 4.320 nan 0.000 0.251 11 A C -0.344 177.329 177.584 0.149 0.000 1.113 11 A CA -0.141 52.032 52.037 0.227 0.000 0.794 11 A CB 0.687 19.823 19.000 0.226 0.000 1.069 11 A HN 0.260 8.496 8.150 0.144 0.000 0.506 12 D N 0.094 120.594 120.400 0.168 0.000 2.382 12 D HA -0.193 nan 4.640 nan 0.000 0.259 12 D C 1.007 177.364 176.300 0.094 0.000 1.224 12 D CA 1.302 55.392 54.000 0.151 0.000 0.894 12 D CB -0.371 40.552 40.800 0.205 0.000 1.127 12 D HN 0.129 8.613 8.370 0.191 0.000 0.487 13 G N 3.617 112.391 108.800 -0.043 0.000 2.195 13 G HA2 -0.384 nan 3.960 nan 0.000 0.224 13 G HA3 -0.384 nan 3.960 nan 0.000 0.224 13 G C 0.081 174.912 174.900 -0.115 0.000 0.990 13 G CA 0.214 45.206 45.100 -0.181 0.000 0.639 13 G HN 0.317 8.565 8.290 -0.069 0.000 0.514 14 V N -3.250 116.639 119.914 -0.041 0.000 3.078 14 V HA -0.015 nan 4.120 nan 0.000 0.265 14 V C -0.346 175.710 176.094 -0.064 0.000 1.122 14 V CA 0.636 62.922 62.300 -0.023 0.000 1.141 14 V CB -0.721 31.113 31.823 0.019 0.000 0.735 14 V HN -0.928 7.197 8.190 -0.011 0.058 0.498 15 G N -1.953 106.794 108.800 -0.089 0.000 2.145 15 G HA2 -0.322 nan 3.960 nan 0.000 0.176 15 G HA3 -0.322 nan 3.960 nan 0.000 0.176 15 G C 0.354 175.222 174.900 -0.053 0.000 1.013 15 G CA -0.009 45.051 45.100 -0.067 0.000 0.689 15 G HN 0.129 8.290 8.290 -0.122 0.055 0.506 16 K N 0.364 120.730 120.400 -0.057 0.000 2.026 16 K HA -0.421 nan 4.320 nan 0.000 0.208 16 K C 1.502 178.089 176.600 -0.022 0.000 1.048 16 K CA 3.560 59.824 56.287 -0.038 0.000 0.929 16 K CB -0.383 32.094 32.500 -0.038 0.000 0.713 16 K HN 0.261 8.470 8.250 -0.069 0.000 0.439 17 S N -0.997 114.682 115.700 -0.035 0.000 2.402 17 S HA -0.291 nan 4.470 nan 0.000 0.229 17 S C 1.577 176.138 174.600 -0.065 0.000 1.021 17 S CA 3.821 62.001 58.200 -0.033 0.000 0.974 17 S CB -0.700 62.492 63.200 -0.014 0.000 0.800 17 S HN 0.457 8.736 8.310 -0.051 0.000 0.484 18 A N 2.229 125.021 122.820 -0.046 0.000 1.930 18 A HA -0.122 nan 4.320 nan 0.000 0.217 18 A C 1.840 179.431 177.584 0.011 0.000 1.175 18 A CA 2.332 54.364 52.037 -0.008 0.000 0.627 18 A CB -0.895 18.151 19.000 0.077 0.000 0.815 18 A HN -0.087 8.021 8.150 -0.048 0.013 0.443 19 L N -3.145 118.086 121.223 0.014 0.000 2.072 19 L HA -0.420 nan 4.340 nan 0.000 0.205 19 L C 2.427 179.300 176.870 0.004 0.000 1.079 19 L CA 3.224 58.100 54.840 0.060 0.000 0.752 19 L CB -0.243 41.902 42.059 0.143 0.000 0.906 19 L HN -0.029 8.206 8.230 0.008 0.000 0.436 20 T N 2.807 117.327 114.554 -0.057 0.000 2.770 20 T HA -0.262 nan 4.350 nan 0.000 0.263 20 T C 2.142 176.590 174.700 -0.420 0.000 1.039 20 T CA 4.825 66.746 62.100 -0.299 0.000 1.142 20 T CB -0.315 68.348 68.868 -0.342 0.000 0.868 20 T HN -0.046 8.184 8.240 -0.017 0.000 0.435 21 I N 1.342 121.728 120.570 -0.307 0.000 2.286 21 I HA -0.392 nan 4.170 nan 0.000 0.248 21 I C 1.890 177.918 176.117 -0.148 0.000 1.115 21 I CA 2.458 63.621 61.300 -0.227 0.000 1.392 21 I CB -1.777 36.143 38.000 -0.132 0.000 1.065 21 I HN 0.892 8.838 8.210 -0.231 0.125 0.418 22 Q N -0.282 119.452 119.800 -0.111 0.000 2.096 22 Q HA -0.308 nan 4.340 nan 0.000 0.204 22 Q C 3.052 178.970 176.000 -0.137 0.000 0.982 22 Q CA 3.058 58.814 55.803 -0.077 0.000 0.850 22 Q CB -0.559 28.150 28.738 -0.049 0.000 0.901 22 Q HN -0.371 7.844 8.270 -0.090 0.000 0.422 23 L N -0.393 120.682 121.223 -0.246 0.000 2.005 23 L HA -0.244 nan 4.340 nan 0.000 0.207 23 L C 2.063 178.782 176.870 -0.251 0.000 1.072 23 L CA 2.777 57.423 54.840 -0.323 0.000 0.744 23 L CB 0.050 41.716 42.059 -0.654 0.000 0.895 23 L HN -0.651 7.414 8.230 -0.274 0.000 0.433 24 I N -4.272 116.130 120.570 -0.280 0.000 2.233 24 I HA -0.332 nan 4.170 nan 0.000 0.243 24 I C 2.280 178.342 176.117 -0.092 0.000 1.093 24 I CA 2.420 63.607 61.300 -0.188 0.000 1.380 24 I CB 0.124 37.966 38.000 -0.263 0.000 1.067 24 I HN 0.042 8.035 8.210 -0.362 0.000 0.413 25 Q N -2.867 116.890 119.800 -0.071 0.000 2.139 25 Q HA 0.010 nan 4.340 nan 0.000 0.219 25 Q C -1.008 175.007 176.000 0.024 0.000 0.805 25 Q CA -0.789 55.011 55.803 -0.005 0.000 1.024 25 Q CB 0.993 29.751 28.738 0.033 0.000 1.163 25 Q HN 0.390 8.472 8.270 -0.103 0.127 0.485 26 N N -1.111 117.590 118.700 0.002 0.000 2.714 26 N HA -0.457 nan 4.740 nan 0.000 0.252 26 N C -1.712 173.864 175.510 0.111 0.000 1.014 26 N CA 0.908 53.974 53.050 0.028 0.000 0.735 26 N CB -1.173 37.320 38.487 0.009 0.000 0.924 26 N HN -0.306 7.964 8.380 -0.041 0.086 0.540 27 H N -2.341 116.727 119.070 -0.003 0.000 2.865 27 H HA 0.145 nan 4.556 nan 0.000 0.362 27 H C -2.028 173.339 175.328 0.065 0.000 1.114 27 H CA -1.150 54.910 56.048 0.020 0.000 1.208 27 H CB 2.678 32.434 29.762 -0.012 0.000 1.727 27 H HN -0.867 7.480 8.280 0.112 0.000 0.534 28 F N 6.422 126.157 119.950 -0.357 0.000 2.396 28 F HA 0.050 nan 4.527 nan 0.000 0.343 28 F C -1.637 173.776 175.800 -0.644 0.000 1.104 28 F CA -1.373 56.398 58.000 -0.382 0.000 1.161 28 F CB 1.597 40.485 39.000 -0.188 0.000 1.146 28 F HN -0.159 8.209 8.300 0.113 0.000 0.522 29 V N 2.506 121.688 119.914 -1.220 0.000 2.348 29 V HA 0.155 nan 4.120 nan 0.000 0.270 29 V C -1.125 174.234 176.094 -1.225 0.000 1.037 29 V CA -2.150 59.549 62.300 -1.002 0.000 0.872 29 V CB 0.325 31.860 31.823 -0.480 0.000 1.002 29 V HN 0.023 7.720 8.190 -0.821 0.000 0.464 30 D N 4.976 124.863 120.400 -0.855 0.000 2.194 30 D HA -0.145 nan 4.640 nan 0.000 0.204 30 D C -0.042 176.141 176.300 -0.195 0.000 0.964 30 D CA 2.006 55.716 54.000 -0.483 0.000 0.846 30 D CB 0.538 41.219 40.800 -0.197 0.000 0.962 30 D HN 0.414 8.414 8.370 -0.617 0.000 0.490 31 E N -1.033 119.080 120.200 -0.147 0.000 2.392 31 E HA -0.157 nan 4.350 nan 0.000 0.259 31 E C -0.844 175.787 176.600 0.050 0.000 1.108 31 E CA -0.183 56.205 56.400 -0.020 0.000 0.916 31 E CB 0.153 29.849 29.700 -0.007 0.000 0.989 31 E HN -0.296 7.945 8.360 -0.198 0.000 0.432 32 Y N 1.565 121.841 120.300 -0.039 0.000 2.402 32 Y HA 0.083 nan 4.550 nan 0.000 0.332 32 Y C -1.408 174.489 175.900 -0.005 0.000 0.960 32 Y CA -1.830 56.260 58.100 -0.017 0.000 1.228 32 Y CB 0.058 38.520 38.460 0.004 0.000 1.120 32 Y HN -0.044 8.342 8.280 0.177 0.000 0.491 33 D N 8.460 129.044 120.400 0.307 0.000 2.505 33 D HA 0.365 nan 4.640 nan 0.000 0.250 33 D C -2.730 173.701 176.300 0.218 0.000 1.164 33 D CA -2.933 51.178 54.000 0.185 0.000 0.870 33 D CB 1.699 42.552 40.800 0.089 0.000 1.160 33 D HN -0.001 8.518 8.370 0.248 0.000 0.549 34 P HA 0.066 nan 4.420 nan 0.000 0.271 34 P C -0.816 176.545 177.300 0.101 0.000 1.220 34 P CA 0.030 63.273 63.100 0.239 0.000 0.768 34 P CB 0.771 32.602 31.700 0.218 0.000 0.848 35 T N 3.706 118.296 114.554 0.060 0.000 2.904 35 T HA 0.148 nan 4.350 nan 0.000 0.290 35 T C 0.108 174.729 174.700 -0.132 0.000 1.018 35 T CA 0.106 62.197 62.100 -0.014 0.000 1.075 35 T CB 1.196 70.068 68.868 0.007 0.000 0.986 35 T HN 0.116 8.407 8.240 0.086 0.000 0.523 36 I N 1.371 121.818 120.570 -0.205 0.000 2.729 36 I HA 0.044 nan 4.170 nan 0.000 0.256 36 I C -1.348 174.654 176.117 -0.192 0.000 1.115 36 I CA 1.329 62.379 61.300 -0.416 0.000 1.446 36 I CB 1.533 39.296 38.000 -0.395 0.000 1.176 36 I HN 0.173 8.303 8.210 -0.133 0.000 0.446 37 E N -3.627 116.514 120.200 -0.099 0.000 2.597 37 E HA 0.046 nan 4.350 nan 0.000 0.310 37 E C -2.191 174.376 176.600 -0.055 0.000 0.970 37 E CA -0.171 56.202 56.400 -0.044 0.000 0.819 37 E CB 2.623 32.324 29.700 0.001 0.000 1.267 37 E HN -0.671 7.628 8.360 -0.101 0.000 0.411 38 D N 6.141 126.511 120.400 -0.050 0.000 2.738 38 D HA 0.432 nan 4.640 nan 0.000 0.237 38 D C -1.522 174.685 176.300 -0.156 0.000 1.123 38 D CA -0.746 53.175 54.000 -0.131 0.000 0.856 38 D CB 4.566 45.292 40.800 -0.123 0.000 1.552 38 D HN 1.061 9.282 8.370 -0.019 0.137 0.480 39 S N 2.241 117.768 115.700 -0.287 0.000 2.454 39 S HA 0.686 nan 4.470 nan 0.000 0.306 39 S C -1.273 173.109 174.600 -0.363 0.000 1.100 39 S CA -0.589 57.498 58.200 -0.188 0.000 1.087 39 S CB 1.841 64.977 63.200 -0.106 0.000 1.019 39 S HN 0.255 8.353 8.310 -0.354 0.000 0.480 40 Y N 3.975 124.263 120.300 -0.019 0.000 2.361 40 Y HA 0.182 nan 4.550 nan 0.000 0.337 40 Y C -1.528 174.362 175.900 -0.017 0.000 0.965 40 Y CA -1.008 57.079 58.100 -0.022 0.000 1.091 40 Y CB 3.821 42.260 38.460 -0.035 0.000 1.182 40 Y HN 1.160 9.434 8.280 0.183 0.116 0.450 41 R N 4.090 124.654 120.500 0.107 0.000 2.494 41 R HA 0.650 nan 4.340 nan 0.000 0.305 41 R C -1.520 174.815 176.300 0.059 0.000 0.959 41 R CA -1.038 55.102 56.100 0.067 0.000 0.864 41 R CB 2.386 32.707 30.300 0.034 0.000 1.159 41 R HN 0.421 8.747 8.270 0.093 0.000 0.446 42 K N 4.068 124.496 120.400 0.047 0.000 2.513 42 K HA 0.292 nan 4.320 nan 0.000 0.251 42 K C -2.063 174.554 176.600 0.028 0.000 0.939 42 K CA -1.111 55.194 56.287 0.030 0.000 0.793 42 K CB 3.622 36.130 32.500 0.013 0.000 1.241 42 K HN 0.783 8.958 8.250 0.052 0.107 0.431 43 Q N 5.854 125.666 119.800 0.020 0.000 2.279 43 Q HA 0.542 nan 4.340 nan 0.000 0.256 43 Q C -0.460 175.549 176.000 0.014 0.000 0.937 43 Q CA -0.044 55.770 55.803 0.018 0.000 0.933 43 Q CB 0.873 29.617 28.738 0.011 0.000 1.189 43 Q HN 0.071 8.351 8.270 0.016 0.000 0.417 44 V N -1.863 118.060 119.914 0.015 0.000 3.141 44 V HA 0.509 nan 4.120 nan 0.000 0.312 44 V C -2.539 173.543 176.094 -0.020 0.000 1.157 44 V CA -2.922 59.377 62.300 -0.002 0.000 1.041 44 V CB 4.458 36.278 31.823 -0.004 0.000 1.071 44 V HN 1.003 9.095 8.190 0.025 0.113 0.441 45 V N 0.427 120.311 119.914 -0.050 0.000 2.350 45 V HA 0.627 nan 4.120 nan 0.000 0.285 45 V C -0.387 175.627 176.094 -0.133 0.000 1.014 45 V CA -0.803 61.462 62.300 -0.058 0.000 0.831 45 V CB -0.031 31.768 31.823 -0.040 0.000 1.000 45 V HN 0.170 8.325 8.190 -0.057 0.000 0.433 46 I N 6.956 127.430 120.570 -0.159 0.000 2.406 46 I HA 0.230 nan 4.170 nan 0.000 0.290 46 I C -0.424 175.595 176.117 -0.164 0.000 0.999 46 I CA -1.001 60.122 61.300 -0.295 0.000 1.124 46 I CB 2.884 40.629 38.000 -0.425 0.000 1.289 46 I HN 1.008 9.074 8.210 -0.087 0.091 0.441 47 D N 8.792 129.105 120.400 -0.145 0.000 2.692 47 D HA -0.342 nan 4.640 nan 0.000 0.233 47 D C 0.329 176.604 176.300 -0.041 0.000 1.172 47 D CA 1.119 55.076 54.000 -0.071 0.000 0.636 47 D CB -2.219 38.547 40.800 -0.057 0.000 1.028 47 D HN 0.807 9.066 8.370 -0.185 0.000 0.419 48 G N -5.311 103.463 108.800 -0.044 0.000 2.184 48 G HA2 -0.510 nan 3.960 nan 0.000 0.264 48 G HA3 -0.510 nan 3.960 nan 0.000 0.264 48 G C -0.858 174.031 174.900 -0.017 0.000 0.975 48 G CA 0.020 45.105 45.100 -0.025 0.000 0.642 48 G HN 0.318 8.553 8.290 -0.061 0.019 0.536 49 E N 2.293 122.482 120.200 -0.017 0.000 2.146 49 E HA 0.180 nan 4.350 nan 0.000 0.282 49 E C -0.875 175.729 176.600 0.006 0.000 0.989 49 E CA -1.381 55.023 56.400 0.006 0.000 0.799 49 E CB 1.285 31.006 29.700 0.033 0.000 1.088 49 E HN -0.048 8.091 8.360 -0.033 0.201 0.397 50 T N 6.834 121.391 114.554 0.006 0.000 2.851 50 T HA 0.351 nan 4.350 nan 0.000 0.298 50 T C -1.110 173.603 174.700 0.021 0.000 0.977 50 T CA 0.870 62.974 62.100 0.006 0.000 1.126 50 T CB -0.444 68.424 68.868 -0.000 0.000 0.916 50 T HN 0.405 8.648 8.240 0.005 0.000 0.529 51 C N 2.900 122.220 119.300 0.034 0.000 3.320 51 C HA 1.001 nan 4.460 nan 0.000 0.335 51 C C -2.508 172.518 174.990 0.060 0.000 1.430 51 C CA -1.990 57.062 59.018 0.056 0.000 1.271 51 C CB 3.390 31.235 27.740 0.176 0.000 1.609 51 C HN 0.902 9.148 8.230 0.027 0.000 0.457 52 L N -1.059 120.200 121.223 0.060 0.000 2.381 52 L HA 0.879 nan 4.340 nan 0.000 0.274 52 L C -2.512 174.424 176.870 0.109 0.000 0.988 52 L CA -1.327 53.548 54.840 0.060 0.000 0.824 52 L CB 3.852 45.924 42.059 0.022 0.000 1.263 52 L HN 0.756 8.892 8.230 0.026 0.109 0.410 53 L N 6.838 128.128 121.223 0.111 0.000 2.261 53 L HA 0.401 nan 4.340 nan 0.000 0.289 53 L C -1.886 175.041 176.870 0.096 0.000 1.059 53 L CA -0.720 54.201 54.840 0.134 0.000 0.816 53 L CB 0.644 42.766 42.059 0.105 0.000 1.191 53 L HN 1.040 9.318 8.230 0.080 0.000 0.431 54 D N 7.247 127.705 120.400 0.097 0.000 2.329 54 D HA 0.527 nan 4.640 nan 0.000 0.232 54 D C -1.703 174.647 176.300 0.083 0.000 1.088 54 D CA -0.619 53.424 54.000 0.072 0.000 0.835 54 D CB 1.798 42.624 40.800 0.045 0.000 1.078 54 D HN 1.025 9.357 8.370 0.120 0.110 0.495 55 I N 5.769 126.406 120.570 0.112 0.000 2.433 55 I HA 0.681 nan 4.170 nan 0.000 0.292 55 I C -1.955 174.246 176.117 0.140 0.000 1.001 55 I CA -1.400 59.979 61.300 0.132 0.000 1.119 55 I CB 3.465 41.560 38.000 0.158 0.000 1.289 55 I HN 1.133 9.298 8.210 0.132 0.125 0.438 56 L N 7.163 128.418 121.223 0.053 0.000 2.287 56 L HA 0.582 nan 4.340 nan 0.000 0.287 56 L C -2.640 174.228 176.870 -0.004 0.000 1.022 56 L CA -1.074 53.766 54.840 0.001 0.000 0.814 56 L CB 2.938 44.936 42.059 -0.101 0.000 1.217 56 L HN 0.119 8.357 8.230 0.013 0.000 0.420 57 D N 7.769 128.210 120.400 0.068 0.000 2.329 57 D HA 0.532 nan 4.640 nan 0.000 0.232 57 D C -1.272 175.014 176.300 -0.024 0.000 1.088 57 D CA -1.302 52.734 54.000 0.060 0.000 0.835 57 D CB 2.999 43.930 40.800 0.217 0.000 1.078 57 D HN 1.223 9.518 8.370 0.104 0.137 0.495 58 T N 0.843 115.346 114.554 -0.084 0.000 2.922 58 T HA 0.720 nan 4.350 nan 0.000 0.281 58 T C -1.147 173.564 174.700 0.018 0.000 1.005 58 T CA -2.564 59.488 62.100 -0.080 0.000 0.982 58 T CB 2.560 71.268 68.868 -0.267 0.000 1.158 58 T HN -0.418 7.767 8.240 -0.092 0.000 0.566 59 A N -0.503 122.374 122.820 0.095 0.000 2.331 59 A HA 0.338 nan 4.320 nan 0.000 0.283 59 A C 0.345 178.065 177.584 0.226 0.000 1.142 59 A CA -0.949 51.167 52.037 0.132 0.000 0.812 59 A CB 1.127 20.189 19.000 0.103 0.000 1.074 59 A HN 0.297 8.536 8.150 0.148 0.000 0.497 60 G N -0.090 108.836 108.800 0.209 0.000 2.539 60 G HA2 -0.096 nan 3.960 nan 0.000 0.215 60 G HA3 -0.096 nan 3.960 nan 0.000 0.215 60 G C -0.301 174.761 174.900 0.269 0.000 1.141 60 G CA 0.101 45.348 45.100 0.245 0.000 0.806 60 G HN 0.463 8.855 8.290 0.169 0.000 0.533 61 Q N 0.467 120.444 119.800 0.295 0.000 2.255 61 Q HA -0.229 nan 4.340 nan 0.000 0.280 61 Q C 0.839 176.975 176.000 0.226 0.000 1.068 61 Q CA 0.617 56.589 55.803 0.283 0.000 0.911 61 Q CB -0.021 28.948 28.738 0.385 0.000 1.157 61 Q HN -0.163 8.289 8.270 0.302 0.000 0.380 62 E N 5.867 126.139 120.200 0.119 0.000 2.331 62 E HA -0.383 nan 4.350 nan 0.000 0.199 62 E C 2.136 178.722 176.600 -0.022 0.000 1.008 62 E CA 3.081 59.514 56.400 0.055 0.000 0.843 62 E CB -0.474 29.242 29.700 0.026 0.000 0.761 62 E HN 0.707 9.137 8.360 0.116 0.000 0.507 63 E N -0.861 119.262 120.200 -0.129 0.000 2.070 63 E HA -0.269 nan 4.350 nan 0.000 0.197 63 E C 2.195 178.581 176.600 -0.356 0.000 1.004 63 E CA 2.617 58.812 56.400 -0.342 0.000 0.805 63 E CB -0.526 28.781 29.700 -0.656 0.000 0.744 63 E HN 0.389 8.670 8.360 -0.085 0.028 0.451 64 Y N -2.816 117.522 120.300 0.063 0.000 2.553 64 Y HA -0.047 nan 4.550 nan 0.000 0.303 64 Y C 1.369 177.308 175.900 0.065 0.000 1.194 64 Y CA -0.220 57.924 58.100 0.073 0.000 1.305 64 Y CB -1.356 37.167 38.460 0.106 0.000 1.045 64 Y HN -0.290 7.904 8.280 -0.120 0.014 0.514 65 S N 1.211 116.972 115.700 0.102 0.000 2.400 65 S HA -0.428 nan 4.470 nan 0.000 0.232 65 S C 1.768 176.377 174.600 0.015 0.000 1.025 65 S CA 3.436 61.672 58.200 0.060 0.000 0.993 65 S CB -0.843 62.355 63.200 -0.004 0.000 0.808 65 S HN -0.174 7.973 8.310 0.032 0.183 0.478 66 A N 2.391 125.219 122.820 0.013 0.000 1.884 66 A HA -0.363 nan 4.320 nan 0.000 0.219 66 A C 1.877 179.442 177.584 -0.032 0.000 1.197 66 A CA 2.677 54.708 52.037 -0.010 0.000 0.637 66 A CB -0.871 18.133 19.000 0.007 0.000 0.827 66 A HN -0.306 7.828 8.150 0.020 0.028 0.450 67 M N -3.020 116.587 119.600 0.011 0.000 2.530 67 M HA -0.406 nan 4.480 nan 0.000 0.261 67 M C 1.938 178.070 176.300 -0.281 0.000 1.067 67 M CA 2.626 57.912 55.300 -0.023 0.000 1.071 67 M CB -0.644 32.026 32.600 0.116 0.000 1.405 67 M HN -0.667 7.670 8.290 0.077 0.000 0.478 68 R N 0.056 120.336 120.500 -0.366 0.000 2.091 68 R HA -0.435 nan 4.340 nan 0.000 0.238 68 R C 1.928 177.844 176.300 -0.640 0.000 1.136 68 R CA 4.092 59.735 56.100 -0.762 0.000 0.959 68 R CB -0.216 29.920 30.300 -0.274 0.000 0.856 68 R HN -0.163 7.808 8.270 -0.171 0.197 0.437 69 D N -2.311 117.910 120.400 -0.298 0.000 2.178 69 D HA -0.236 nan 4.640 nan 0.000 0.201 69 D C 2.166 178.397 176.300 -0.116 0.000 0.980 69 D CA 3.258 57.157 54.000 -0.170 0.000 0.842 69 D CB -0.267 40.472 40.800 -0.103 0.000 0.948 69 D HN -0.532 7.702 8.370 -0.226 0.000 0.472 70 Q N -0.057 119.672 119.800 -0.119 0.000 2.020 70 Q HA -0.262 nan 4.340 nan 0.000 0.198 70 Q C 2.244 178.293 176.000 0.082 0.000 0.974 70 Q CA 3.216 59.013 55.803 -0.010 0.000 0.829 70 Q CB 0.202 28.949 28.738 0.016 0.000 0.894 70 Q HN -0.625 7.513 8.270 -0.174 0.027 0.433 71 Y N -3.562 116.800 120.300 0.103 0.000 2.457 71 Y HA -0.089 nan 4.550 nan 0.000 0.292 71 Y C 1.914 177.936 175.900 0.203 0.000 1.125 71 Y CA 0.160 58.335 58.100 0.124 0.000 1.254 71 Y CB -0.868 37.664 38.460 0.121 0.000 1.012 71 Y HN -0.679 7.501 8.280 -0.167 0.000 0.555 72 M N -0.960 118.873 119.600 0.390 0.000 2.394 72 M HA -0.376 nan 4.480 nan 0.000 0.264 72 M C 1.836 178.331 176.300 0.325 0.000 1.073 72 M CA 3.295 58.873 55.300 0.463 0.000 1.111 72 M CB -0.261 32.432 32.600 0.154 0.000 1.401 72 M HN -0.038 8.258 8.290 0.010 0.000 0.448 73 R N -0.881 119.733 120.500 0.189 0.000 2.062 73 R HA -0.252 nan 4.340 nan 0.000 0.229 73 R C 2.365 178.758 176.300 0.155 0.000 1.128 73 R CA 3.479 59.661 56.100 0.136 0.000 0.960 73 R CB 0.094 30.442 30.300 0.080 0.000 0.855 73 R HN -0.531 7.705 8.270 0.146 0.122 0.432 74 T N -5.866 108.782 114.554 0.157 0.000 3.085 74 T HA 0.030 nan 4.350 nan 0.000 0.263 74 T C 1.131 175.892 174.700 0.102 0.000 1.127 74 T CA 0.620 62.793 62.100 0.121 0.000 1.103 74 T CB -0.589 68.338 68.868 0.099 0.000 0.921 74 T HN -0.661 7.681 8.240 0.169 0.000 0.510 75 G N 1.232 110.110 108.800 0.130 0.000 2.432 75 G HA2 0.016 nan 3.960 nan 0.000 0.257 75 G HA3 0.016 nan 3.960 nan 0.000 0.257 75 G C -0.660 174.200 174.900 -0.066 0.000 1.238 75 G CA -0.574 44.464 45.100 -0.104 0.000 0.838 75 G HN -0.657 7.791 8.290 0.264 0.000 0.547 76 E N 3.985 124.119 120.200 -0.111 0.000 2.364 76 E HA 0.080 nan 4.350 nan 0.000 0.196 76 E C 0.086 176.656 176.600 -0.051 0.000 0.990 76 E CA 0.372 56.769 56.400 -0.005 0.000 0.886 76 E CB 1.593 31.325 29.700 0.053 0.000 0.866 76 E HN 0.673 8.841 8.360 -0.143 0.106 0.493 77 G N -2.451 106.205 108.800 -0.240 0.000 2.706 77 G HA2 0.368 nan 3.960 nan 0.000 0.297 77 G HA3 0.368 nan 3.960 nan 0.000 0.297 77 G C -2.723 171.900 174.900 -0.461 0.000 1.403 77 G CA 0.038 45.042 45.100 -0.159 0.000 0.954 77 G HN -0.757 7.299 8.290 -0.390 0.000 0.500 78 F N 0.418 120.342 119.950 -0.043 0.000 2.518 78 F HA 0.711 nan 4.527 nan 0.000 0.323 78 F C -1.056 174.686 175.800 -0.096 0.000 1.129 78 F CA -1.852 56.114 58.000 -0.057 0.000 0.920 78 F CB 3.708 42.693 39.000 -0.025 0.000 1.160 78 F HN 0.194 8.655 8.300 0.268 0.000 0.440 79 L N 2.668 123.864 121.223 -0.045 0.000 2.283 79 L HA 0.339 nan 4.340 nan 0.000 0.287 79 L C -1.258 175.588 176.870 -0.039 0.000 1.073 79 L CA -0.505 54.258 54.840 -0.128 0.000 0.822 79 L CB 0.372 42.228 42.059 -0.339 0.000 1.186 79 L HN 0.909 9.083 8.230 -0.094 0.000 0.436 80 C N 6.868 126.185 119.300 0.028 0.000 2.246 80 C HA 0.477 nan 4.460 nan 0.000 0.329 80 C C -0.894 174.151 174.990 0.093 0.000 1.221 80 C CA -0.593 58.455 59.018 0.050 0.000 1.697 80 C CB -0.866 26.949 27.740 0.125 0.000 2.312 80 C HN 1.280 9.423 8.230 0.051 0.117 0.509 81 V N 5.605 125.534 119.914 0.025 0.000 2.435 81 V HA 0.851 nan 4.120 nan 0.000 0.290 81 V C -1.803 174.385 176.094 0.157 0.000 1.030 81 V CA -1.243 61.073 62.300 0.027 0.000 0.881 81 V CB 0.773 32.551 31.823 -0.076 0.000 0.983 81 V HN 0.342 8.494 8.190 -0.064 0.000 0.445 82 F N 2.177 122.183 119.950 0.093 0.000 2.620 82 F HA 0.869 nan 4.527 nan 0.000 0.320 82 F C -2.886 172.971 175.800 0.095 0.000 1.069 82 F CA -3.067 55.012 58.000 0.131 0.000 0.953 82 F CB 2.973 42.125 39.000 0.253 0.000 1.322 82 F HN 0.792 8.889 8.300 -0.337 0.000 0.479 83 A N -0.773 122.120 122.820 0.121 0.000 2.292 83 A HA 0.690 nan 4.320 nan 0.000 0.319 83 A C 0.957 178.611 177.584 0.116 0.000 1.206 83 A CA -2.304 49.734 52.037 0.002 0.000 0.835 83 A CB 0.962 19.991 19.000 0.048 0.000 1.164 83 A HN 0.530 8.869 8.150 0.316 0.000 0.505 84 I N -2.682 117.888 120.570 0.001 0.000 2.756 84 I HA -0.377 nan 4.170 nan 0.000 0.262 84 I C -0.412 175.747 176.117 0.070 0.000 1.225 84 I CA 2.907 64.255 61.300 0.080 0.000 1.472 84 I CB -0.323 37.682 38.000 0.008 0.000 1.094 84 I HN 0.116 8.266 8.210 -0.099 0.000 0.454 85 N N -2.456 116.277 118.700 0.055 0.000 2.276 85 N HA -0.113 nan 4.740 nan 0.000 0.212 85 N C -0.942 174.613 175.510 0.075 0.000 1.127 85 N CA -1.006 52.073 53.050 0.049 0.000 0.834 85 N CB -0.718 37.787 38.487 0.030 0.000 1.014 85 N HN 0.155 8.518 8.380 0.043 0.042 0.491 86 N N 0.170 118.941 118.700 0.118 0.000 2.621 86 N HA 0.173 nan 4.740 nan 0.000 0.271 86 N C -0.569 175.054 175.510 0.189 0.000 1.181 86 N CA -0.117 53.016 53.050 0.138 0.000 0.805 86 N CB 1.862 40.437 38.487 0.146 0.000 1.351 86 N HN -0.397 7.913 8.380 0.152 0.160 0.539 87 T N 4.962 119.602 114.554 0.144 0.000 2.759 87 T HA -0.305 nan 4.350 nan 0.000 0.269 87 T C 1.195 176.014 174.700 0.199 0.000 1.042 87 T CA 4.665 66.867 62.100 0.170 0.000 1.140 87 T CB -0.128 68.806 68.868 0.111 0.000 0.864 87 T HN -0.022 8.280 8.240 0.104 0.000 0.455 88 K N 0.358 120.849 120.400 0.152 0.000 2.097 88 K HA -0.262 nan 4.320 nan 0.000 0.206 88 K C 1.610 178.310 176.600 0.166 0.000 1.049 88 K CA 2.821 59.188 56.287 0.133 0.000 0.933 88 K CB -0.773 31.793 32.500 0.109 0.000 0.717 88 K HN -0.044 8.284 8.250 0.129 0.000 0.442 89 S N 0.257 116.087 115.700 0.216 0.000 2.383 89 S HA -0.261 nan 4.470 nan 0.000 0.227 89 S C 1.889 176.672 174.600 0.305 0.000 1.026 89 S CA 2.892 61.250 58.200 0.264 0.000 0.981 89 S CB -1.046 62.328 63.200 0.289 0.000 0.818 89 S HN -0.554 7.884 8.310 0.215 0.000 0.472 90 F N 3.449 123.457 119.950 0.095 0.000 2.126 90 F HA -0.328 nan 4.527 nan 0.000 0.299 90 F C 0.761 176.502 175.800 -0.097 0.000 1.096 90 F CA 3.050 60.938 58.000 -0.187 0.000 1.255 90 F CB 0.181 38.982 39.000 -0.331 0.000 0.997 90 F HN -0.552 7.913 8.300 0.411 0.081 0.479 91 E N -2.337 117.806 120.200 -0.095 0.000 2.107 91 E HA -0.333 nan 4.350 nan 0.000 0.191 91 E C 2.606 179.175 176.600 -0.052 0.000 0.982 91 E CA 2.750 59.050 56.400 -0.166 0.000 0.809 91 E CB -0.107 29.573 29.700 -0.032 0.000 0.756 91 E HN -0.516 7.807 8.360 0.096 0.094 0.459 92 D N 0.544 120.979 120.400 0.058 0.000 2.182 92 D HA -0.239 nan 4.640 nan 0.000 0.201 92 D C 2.498 178.922 176.300 0.208 0.000 0.986 92 D CA 3.013 57.092 54.000 0.132 0.000 0.847 92 D CB -0.555 40.373 40.800 0.213 0.000 0.942 92 D HN 0.284 8.705 8.370 0.085 0.000 0.467 93 I N -0.520 120.159 120.570 0.182 0.000 2.381 93 I HA -0.488 nan 4.170 nan 0.000 0.255 93 I C 0.728 176.975 176.117 0.216 0.000 1.140 93 I CA 2.516 63.954 61.300 0.230 0.000 1.404 93 I CB -0.068 38.012 38.000 0.133 0.000 1.075 93 I HN -0.265 7.914 8.210 0.114 0.099 0.433 94 H N -0.376 118.718 119.070 0.041 0.000 2.428 94 H HA -0.260 nan 4.556 nan 0.000 0.296 94 H C 1.932 177.250 175.328 -0.017 0.000 1.062 94 H CA 3.840 59.907 56.048 0.031 0.000 1.350 94 H CB 0.095 29.856 29.762 -0.002 0.000 1.403 94 H HN -0.407 7.942 8.280 0.155 0.023 0.533 95 Q N -0.908 118.823 119.800 -0.114 0.000 2.170 95 Q HA -0.357 nan 4.340 nan 0.000 0.203 95 Q C 2.798 178.612 176.000 -0.310 0.000 0.976 95 Q CA 3.291 58.945 55.803 -0.248 0.000 0.858 95 Q CB -0.162 28.436 28.738 -0.233 0.000 0.907 95 Q HN -0.141 8.040 8.270 0.030 0.106 0.433 96 Y N -1.143 119.096 120.300 -0.102 0.000 2.184 96 Y HA -0.352 nan 4.550 nan 0.000 0.290 96 Y C 1.751 177.531 175.900 -0.201 0.000 1.129 96 Y CA 3.619 61.659 58.100 -0.100 0.000 1.144 96 Y CB -0.214 38.236 38.460 -0.018 0.000 0.995 96 Y HN -0.673 7.682 8.280 0.138 0.008 0.513 97 R N -0.598 119.859 120.500 -0.070 0.000 2.112 97 R HA -0.496 nan 4.340 nan 0.000 0.242 97 R C 2.133 178.250 176.300 -0.306 0.000 1.137 97 R CA 3.555 59.500 56.100 -0.258 0.000 0.944 97 R CB -0.516 29.553 30.300 -0.384 0.000 0.857 97 R HN -0.503 7.778 8.270 0.019 0.000 0.435 98 E N -2.896 117.084 120.200 -0.367 0.000 2.106 98 E HA -0.291 nan 4.350 nan 0.000 0.192 98 E C 2.534 178.996 176.600 -0.230 0.000 0.984 98 E CA 2.638 58.846 56.400 -0.320 0.000 0.806 98 E CB -0.630 28.837 29.700 -0.388 0.000 0.750 98 E HN -0.130 7.954 8.360 -0.461 0.000 0.458 99 Q N 0.285 119.952 119.800 -0.221 0.000 2.123 99 Q HA -0.202 nan 4.340 nan 0.000 0.199 99 Q C 2.364 178.260 176.000 -0.174 0.000 0.966 99 Q CA 2.963 58.659 55.803 -0.177 0.000 0.845 99 Q CB -0.042 28.588 28.738 -0.180 0.000 0.907 99 Q HN -0.751 7.279 8.270 -0.240 0.096 0.439 100 I N 0.656 121.091 120.570 -0.225 0.000 2.252 100 I HA -0.595 nan 4.170 nan 0.000 0.245 100 I C 1.799 177.770 176.117 -0.242 0.000 1.102 100 I CA 4.251 65.355 61.300 -0.326 0.000 1.385 100 I CB -0.220 37.408 38.000 -0.620 0.000 1.064 100 I HN 0.473 8.447 8.210 -0.219 0.105 0.414 101 K N -1.157 119.113 120.400 -0.217 0.000 2.074 101 K HA -0.433 nan 4.320 nan 0.000 0.209 101 K C 2.304 178.844 176.600 -0.101 0.000 1.048 101 K CA 3.868 60.065 56.287 -0.150 0.000 0.926 101 K CB -0.477 31.932 32.500 -0.151 0.000 0.713 101 K HN -0.021 8.083 8.250 -0.243 0.000 0.444 102 R N -1.563 118.873 120.500 -0.107 0.000 2.090 102 R HA -0.140 nan 4.340 nan 0.000 0.228 102 R C 2.573 178.836 176.300 -0.062 0.000 1.110 102 R CA 2.913 58.966 56.100 -0.079 0.000 0.973 102 R CB 0.198 30.445 30.300 -0.089 0.000 0.869 102 R HN -0.629 7.451 8.270 -0.135 0.108 0.440 103 V N -4.679 115.195 119.914 -0.067 0.000 2.951 103 V HA 0.056 nan 4.120 nan 0.000 0.255 103 V C 0.563 176.650 176.094 -0.012 0.000 1.088 103 V CA 1.845 64.122 62.300 -0.038 0.000 1.109 103 V CB -0.172 31.629 31.823 -0.037 0.000 0.724 103 V HN -0.359 7.776 8.190 -0.092 0.000 0.471 104 K N -1.906 118.483 120.400 -0.017 0.000 2.444 104 K HA 0.078 nan 4.320 nan 0.000 0.193 104 K C -0.705 175.905 176.600 0.016 0.000 1.024 104 K CA -0.202 56.095 56.287 0.017 0.000 1.077 104 K CB -0.154 32.360 32.500 0.023 0.000 0.833 104 K HN -0.286 7.934 8.250 -0.051 0.000 0.517 105 D N -0.964 119.434 120.400 -0.004 0.000 2.706 105 D HA -0.292 nan 4.640 nan 0.000 0.230 105 D C -1.105 175.200 176.300 0.010 0.000 1.184 105 D CA 1.366 55.365 54.000 -0.001 0.000 0.628 105 D CB -1.858 38.945 40.800 0.006 0.000 1.019 105 D HN -0.256 7.911 8.370 -0.017 0.193 0.415 106 S N -4.091 111.611 115.700 0.004 0.000 2.547 106 S HA 0.243 nan 4.470 nan 0.000 0.270 106 S C -1.303 173.294 174.600 -0.005 0.000 1.150 106 S CA -1.622 56.589 58.200 0.019 0.000 0.850 106 S CB 2.888 66.127 63.200 0.064 0.000 1.118 106 S HN -0.473 7.822 8.310 -0.015 0.006 0.461 107 D N -0.326 120.077 120.400 0.004 0.000 2.110 107 D HA -0.044 nan 4.640 nan 0.000 0.202 107 D C 0.162 176.463 176.300 0.001 0.000 0.975 107 D CA 1.878 55.872 54.000 -0.010 0.000 0.839 107 D CB 0.010 40.812 40.800 0.004 0.000 0.996 107 D HN 0.193 8.573 8.370 0.017 0.000 0.464 108 D N 0.298 120.725 120.400 0.046 0.000 2.416 108 D HA -0.062 nan 4.640 nan 0.000 0.240 108 D C -0.815 175.511 176.300 0.043 0.000 1.250 108 D CA 0.026 54.065 54.000 0.065 0.000 0.967 108 D CB -0.886 39.990 40.800 0.126 0.000 1.059 108 D HN -0.126 8.282 8.370 0.063 0.000 0.512 109 V N 4.109 124.010 119.914 -0.022 0.000 2.483 109 V HA 0.162 nan 4.120 nan 0.000 0.295 109 V C -2.458 173.602 176.094 -0.056 0.000 1.035 109 V CA -3.348 58.914 62.300 -0.063 0.000 0.896 109 V CB 0.814 32.605 31.823 -0.052 0.000 0.986 109 V HN -0.451 7.719 8.190 -0.033 0.000 0.447 110 P HA -0.020 nan 4.420 nan 0.000 0.261 110 P C -2.118 175.229 177.300 0.078 0.000 1.183 110 P CA 0.615 63.693 63.100 -0.037 0.000 0.761 110 P CB 0.362 32.016 31.700 -0.077 0.000 0.785 111 M N 1.585 121.229 119.600 0.073 0.000 2.471 111 M HA 0.519 nan 4.480 nan 0.000 0.284 111 M C -1.989 174.359 176.300 0.080 0.000 1.203 111 M CA -0.446 54.918 55.300 0.107 0.000 0.915 111 M CB 4.128 36.786 32.600 0.098 0.000 1.734 111 M HN -0.192 8.131 8.290 0.055 0.000 0.485 112 V N 2.907 122.859 119.914 0.062 0.000 2.656 112 V HA 0.548 nan 4.120 nan 0.000 0.307 112 V C -1.935 174.226 176.094 0.111 0.000 1.051 112 V CA -1.258 61.080 62.300 0.064 0.000 0.893 112 V CB 3.723 35.535 31.823 -0.019 0.000 0.999 112 V HN 0.770 8.993 8.190 0.055 0.000 0.426 113 L N 7.544 128.894 121.223 0.212 0.000 2.290 113 L HA 0.677 nan 4.340 nan 0.000 0.284 113 L C -2.127 174.921 176.870 0.297 0.000 1.078 113 L CA -0.044 55.001 54.840 0.342 0.000 0.815 113 L CB 1.891 44.238 42.059 0.480 0.000 1.162 113 L HN -0.060 8.304 8.230 0.223 0.000 0.435 114 V N 7.255 127.288 119.914 0.199 0.000 2.483 114 V HA 0.561 nan 4.120 nan 0.000 0.297 114 V C -1.502 174.385 176.094 -0.346 0.000 1.027 114 V CA -1.464 60.784 62.300 -0.086 0.000 0.855 114 V CB 2.928 34.659 31.823 -0.154 0.000 0.995 114 V HN 0.939 9.288 8.190 0.266 0.000 0.424 115 G N 6.680 115.175 108.800 -0.508 0.000 2.504 115 G HA2 0.450 nan 3.960 nan 0.000 0.326 115 G HA3 0.450 nan 3.960 nan 0.000 0.326 115 G C -2.439 172.120 174.900 -0.569 0.000 1.073 115 G CA -1.240 43.220 45.100 -1.066 0.000 1.030 115 G HN 0.568 8.629 8.290 -0.383 0.000 0.448 116 N N 5.104 123.499 118.700 -0.508 0.000 2.447 116 N HA 0.422 nan 4.740 nan 0.000 0.271 116 N C -0.346 175.039 175.510 -0.208 0.000 1.226 116 N CA -1.718 51.163 53.050 -0.281 0.000 0.980 116 N CB 2.306 40.669 38.487 -0.206 0.000 1.206 116 N HN 0.921 8.797 8.380 -0.646 0.117 0.558 117 K N -4.092 116.212 120.400 -0.160 0.000 3.251 117 K HA -0.401 nan 4.320 nan 0.000 0.282 117 K C 0.967 177.493 176.600 -0.122 0.000 1.201 117 K CA 1.257 57.467 56.287 -0.129 0.000 0.827 117 K CB -3.250 29.198 32.500 -0.086 0.000 1.286 117 K HN 0.020 8.171 8.250 -0.164 0.000 0.503 118 C N -3.961 115.257 119.300 -0.136 0.000 2.485 118 C HA -0.105 nan 4.460 nan 0.000 0.283 118 C C -0.252 174.680 174.990 -0.096 0.000 1.478 118 C CA -0.297 58.656 59.018 -0.108 0.000 1.741 118 C CB -1.628 26.042 27.740 -0.115 0.000 1.675 118 C HN 0.550 8.572 8.230 -0.157 0.114 0.573 119 D N -1.012 119.320 120.400 -0.112 0.000 2.355 119 D HA -0.165 nan 4.640 nan 0.000 0.218 119 D C 0.240 176.495 176.300 -0.076 0.000 1.004 119 D CA 0.543 54.481 54.000 -0.104 0.000 0.880 119 D CB -0.249 40.463 40.800 -0.145 0.000 0.911 119 D HN -0.180 8.020 8.370 -0.132 0.091 0.528 120 L N 1.684 122.868 121.223 -0.065 0.000 2.313 120 L HA -0.028 nan 4.340 nan 0.000 0.282 120 L C -0.095 176.756 176.870 -0.031 0.000 1.092 120 L CA -0.203 54.612 54.840 -0.041 0.000 0.831 120 L CB -0.875 41.165 42.059 -0.032 0.000 1.159 120 L HN -0.525 7.590 8.230 -0.072 0.072 0.442 121 A N 6.142 128.947 122.820 -0.025 0.000 1.978 121 A HA -0.172 nan 4.320 nan 0.000 0.220 121 A C 0.459 178.036 177.584 -0.012 0.000 1.170 121 A CA 1.871 53.897 52.037 -0.018 0.000 0.636 121 A CB 0.145 19.136 19.000 -0.014 0.000 0.810 121 A HN 0.373 8.507 8.150 -0.026 0.000 0.448 122 A N -1.330 121.485 122.820 -0.008 0.000 2.910 122 A HA 0.151 nan 4.320 nan 0.000 0.316 122 A C -1.326 176.258 177.584 -0.000 0.000 1.493 122 A CA -0.897 51.139 52.037 -0.002 0.000 1.150 122 A CB -1.001 18.001 19.000 0.003 0.000 1.159 122 A HN -0.264 7.850 8.150 -0.008 0.031 0.526 123 R N 2.946 123.444 120.500 -0.004 0.000 2.308 123 R HA 0.044 nan 4.340 nan 0.000 0.305 123 R C 0.408 176.705 176.300 -0.005 0.000 1.053 123 R CA 0.185 56.282 56.100 -0.003 0.000 0.957 123 R CB 0.773 31.067 30.300 -0.009 0.000 1.022 123 R HN -0.433 7.833 8.270 -0.007 0.000 0.461 124 T N 0.254 114.807 114.554 -0.001 0.000 2.978 124 T HA 0.171 nan 4.350 nan 0.000 0.248 124 T C -0.134 174.535 174.700 -0.051 0.000 1.018 124 T CA 0.173 62.266 62.100 -0.011 0.000 1.026 124 T CB 0.990 69.866 68.868 0.013 0.000 1.032 124 T HN 0.614 8.744 8.240 0.010 0.116 0.485 125 V N 5.096 124.967 119.914 -0.072 0.000 2.333 125 V HA 0.219 nan 4.120 nan 0.000 0.274 125 V C -1.480 174.513 176.094 -0.169 0.000 1.028 125 V CA -1.157 61.012 62.300 -0.219 0.000 0.851 125 V CB -0.471 31.144 31.823 -0.348 0.000 1.000 125 V HN 0.299 8.368 8.190 -0.018 0.109 0.456 126 E N 8.465 128.560 120.200 -0.176 0.000 2.373 126 E HA 0.124 nan 4.350 nan 0.000 0.263 126 E C 0.981 177.513 176.600 -0.113 0.000 1.073 126 E CA -0.050 56.286 56.400 -0.106 0.000 0.894 126 E CB 0.619 30.268 29.700 -0.086 0.000 1.008 126 E HN 0.252 8.831 8.360 -0.202 -0.341 0.420 127 S N 3.892 119.578 115.700 -0.024 0.000 2.372 127 S HA -0.438 nan 4.470 nan 0.000 0.227 127 S C 2.224 176.754 174.600 -0.118 0.000 1.044 127 S CA 4.292 62.505 58.200 0.022 0.000 1.050 127 S CB -0.146 63.118 63.200 0.106 0.000 0.901 127 S HN 0.664 8.975 8.310 0.002 0.000 0.447 128 R N 0.521 120.971 120.500 -0.083 0.000 2.113 128 R HA -0.306 nan 4.340 nan 0.000 0.244 128 R C 1.982 178.198 176.300 -0.141 0.000 1.142 128 R CA 3.020 59.065 56.100 -0.093 0.000 0.953 128 R CB -0.782 29.481 30.300 -0.063 0.000 0.860 128 R HN 0.382 8.606 8.270 -0.055 0.013 0.438 129 Q N -1.771 117.927 119.800 -0.169 0.000 2.172 129 Q HA -0.161 nan 4.340 nan 0.000 0.200 129 Q C 2.248 178.155 176.000 -0.155 0.000 0.964 129 Q CA 2.637 58.354 55.803 -0.144 0.000 0.855 129 Q CB -0.467 28.184 28.738 -0.145 0.000 0.918 129 Q HN -0.385 7.779 8.270 -0.176 0.000 0.444 130 A N 0.450 123.055 122.820 -0.358 0.000 1.929 130 A HA -0.294 nan 4.320 nan 0.000 0.216 130 A C 2.180 179.396 177.584 -0.613 0.000 1.176 130 A CA 2.939 54.712 52.037 -0.440 0.000 0.628 130 A CB -0.952 17.655 19.000 -0.654 0.000 0.816 130 A HN -0.378 7.529 8.150 -0.405 0.000 0.444 131 Q N -0.532 118.915 119.800 -0.589 0.000 2.050 131 Q HA -0.456 nan 4.340 nan 0.000 0.202 131 Q C 2.442 178.333 176.000 -0.182 0.000 0.980 131 Q CA 3.611 59.228 55.803 -0.310 0.000 0.840 131 Q CB -0.064 28.606 28.738 -0.113 0.000 0.898 131 Q HN 0.596 8.434 8.270 -0.529 0.116 0.424 132 D N 0.554 120.861 120.400 -0.155 0.000 2.149 132 D HA -0.279 nan 4.640 nan 0.000 0.198 132 D C 2.360 178.555 176.300 -0.175 0.000 0.990 132 D CA 3.500 57.427 54.000 -0.122 0.000 0.839 132 D CB -0.491 40.252 40.800 -0.096 0.000 0.948 132 D HN 0.117 8.394 8.370 -0.156 0.000 0.460 133 L N -0.107 120.982 121.223 -0.224 0.000 2.017 133 L HA -0.295 nan 4.340 nan 0.000 0.208 133 L C 1.363 177.940 176.870 -0.488 0.000 1.073 133 L CA 3.204 57.799 54.840 -0.408 0.000 0.745 133 L CB -0.464 41.355 42.059 -0.398 0.000 0.894 133 L HN -0.125 8.000 8.230 -0.175 0.000 0.432 134 A N -0.939 121.730 122.820 -0.251 0.000 1.902 134 A HA -0.359 nan 4.320 nan 0.000 0.217 134 A C 2.131 179.698 177.584 -0.028 0.000 1.181 134 A CA 3.219 55.220 52.037 -0.060 0.000 0.623 134 A CB -0.807 18.252 19.000 0.099 0.000 0.818 134 A HN 0.649 8.547 8.150 -0.234 0.112 0.443 135 R N -1.671 118.799 120.500 -0.051 0.000 2.091 135 R HA -0.328 nan 4.340 nan 0.000 0.238 135 R C 2.597 178.888 176.300 -0.014 0.000 1.136 135 R CA 2.622 58.714 56.100 -0.014 0.000 0.959 135 R CB -0.096 30.190 30.300 -0.023 0.000 0.856 135 R HN 0.744 8.843 8.270 -0.083 0.122 0.437 136 S N -1.386 114.265 115.700 -0.082 0.000 2.368 136 S HA -0.209 nan 4.470 nan 0.000 0.225 136 S C 1.651 176.319 174.600 0.113 0.000 1.030 136 S CA 2.955 61.134 58.200 -0.035 0.000 0.999 136 S CB 0.200 63.325 63.200 -0.125 0.000 0.844 136 S HN 0.067 8.108 8.310 -0.152 0.178 0.459 137 Y N -0.181 120.130 120.300 0.018 0.000 2.373 137 Y HA -0.096 nan 4.550 nan 0.000 0.293 137 Y C 0.631 176.553 175.900 0.036 0.000 1.129 137 Y CA -0.717 57.401 58.100 0.029 0.000 1.226 137 Y CB 0.134 38.617 38.460 0.038 0.000 1.000 137 Y HN -0.422 7.713 8.280 -0.122 0.072 0.549 138 G N -1.147 107.770 108.800 0.196 0.000 2.248 138 G HA2 -0.366 nan 3.960 nan 0.000 0.252 138 G HA3 -0.366 nan 3.960 nan 0.000 0.252 138 G C -0.818 174.161 174.900 0.132 0.000 1.085 138 G CA 0.130 45.307 45.100 0.129 0.000 0.845 138 G HN -0.089 8.276 8.290 0.167 0.025 0.494 139 I N -4.801 115.863 120.570 0.157 0.000 2.934 139 I HA 0.591 nan 4.170 nan 0.000 0.306 139 I C -2.914 173.289 176.117 0.143 0.000 1.110 139 I CA -3.457 57.931 61.300 0.147 0.000 1.019 139 I CB 1.653 39.763 38.000 0.183 0.000 1.227 139 I HN -0.742 7.567 8.210 0.164 0.000 0.434 140 P HA 0.121 nan 4.420 nan 0.000 0.274 140 P C -2.235 175.178 177.300 0.188 0.000 1.231 140 P CA -0.661 62.514 63.100 0.125 0.000 0.790 140 P CB 0.785 32.528 31.700 0.071 0.000 0.951 141 Y N 1.717 122.051 120.300 0.058 0.000 2.334 141 Y HA 0.493 nan 4.550 nan 0.000 0.336 141 Y C -1.570 174.353 175.900 0.038 0.000 0.960 141 Y CA -1.779 56.364 58.100 0.073 0.000 1.164 141 Y CB 1.217 39.727 38.460 0.083 0.000 1.155 141 Y HN -0.166 8.253 8.280 0.231 0.000 0.478 142 I N 8.901 129.152 120.570 -0.530 0.000 2.436 142 I HA 0.231 nan 4.170 nan 0.000 0.289 142 I C -1.570 174.144 176.117 -0.672 0.000 1.010 142 I CA -1.870 59.123 61.300 -0.512 0.000 1.098 142 I CB 3.550 41.401 38.000 -0.249 0.000 1.266 142 I HN 0.538 8.543 8.210 -0.342 0.000 0.434 143 E N 6.304 126.152 120.200 -0.586 0.000 2.259 143 E HA 0.461 nan 4.350 nan 0.000 0.281 143 E C -0.927 175.515 176.600 -0.264 0.000 1.027 143 E CA 0.108 56.273 56.400 -0.393 0.000 0.838 143 E CB 1.295 30.841 29.700 -0.257 0.000 1.066 143 E HN 0.326 8.384 8.360 -0.503 0.000 0.401 144 T N 1.142 115.554 114.554 -0.236 0.000 2.887 144 T HA 0.502 nan 4.350 nan 0.000 0.292 144 T C -1.607 172.990 174.700 -0.172 0.000 1.087 144 T CA -2.097 59.891 62.100 -0.187 0.000 1.009 144 T CB 3.328 72.094 68.868 -0.171 0.000 1.203 144 T HN 0.743 8.827 8.240 -0.260 0.000 0.518 145 S N 0.652 116.256 115.700 -0.161 0.000 2.775 145 S HA 0.455 nan 4.470 nan 0.000 0.277 145 S C -0.071 174.411 174.600 -0.197 0.000 1.156 145 S CA -1.926 56.164 58.200 -0.184 0.000 1.081 145 S CB 1.171 64.257 63.200 -0.190 0.000 1.054 145 S HN 0.672 8.790 8.310 -0.149 0.104 0.482 146 A N 9.040 131.754 122.820 -0.177 0.000 2.024 146 A HA -0.202 nan 4.320 nan 0.000 0.220 146 A C 0.543 177.918 177.584 -0.348 0.000 1.164 146 A CA 2.878 54.837 52.037 -0.128 0.000 0.643 146 A CB -0.157 18.863 19.000 0.032 0.000 0.806 146 A HN 0.501 8.833 8.150 -0.149 -0.272 0.451 147 K N -3.547 116.383 120.400 -0.784 0.000 2.044 147 K HA -0.091 nan 4.320 nan 0.000 0.204 147 K C 1.502 177.790 176.600 -0.520 0.000 1.049 147 K CA 1.891 57.420 56.287 -1.263 0.000 0.945 147 K CB 0.657 32.386 32.500 -1.284 0.000 0.724 147 K HN -0.273 7.588 8.250 -0.613 0.022 0.440 148 T N -5.972 108.385 114.554 -0.327 0.000 3.100 148 T HA 0.103 nan 4.350 nan 0.000 0.253 148 T C 1.163 175.779 174.700 -0.140 0.000 1.118 148 T CA 0.007 61.992 62.100 -0.191 0.000 1.058 148 T CB 0.227 69.003 68.868 -0.153 0.000 0.953 148 T HN -0.436 7.607 8.240 -0.327 0.000 0.515 149 R N -0.704 119.708 120.500 -0.146 0.000 3.936 149 R HA -0.386 nan 4.340 nan 0.000 0.366 149 R C -1.035 175.200 176.300 -0.108 0.000 1.158 149 R CA 1.265 57.300 56.100 -0.108 0.000 0.969 149 R CB -1.185 29.068 30.300 -0.078 0.000 1.504 149 R HN 0.049 8.153 8.270 -0.191 0.051 0.538 150 Q N -0.025 119.703 119.800 -0.120 0.000 2.286 150 Q HA -0.077 nan 4.340 nan 0.000 0.267 150 Q C 0.390 176.317 176.000 -0.122 0.000 1.028 150 Q CA 1.182 56.917 55.803 -0.113 0.000 0.901 150 Q CB 0.468 29.137 28.738 -0.115 0.000 1.183 150 Q HN -0.632 7.508 8.270 -0.137 0.047 0.392 151 G N 5.175 113.904 108.800 -0.119 0.000 2.179 151 G HA2 -0.512 nan 3.960 nan 0.000 0.260 151 G HA3 -0.512 nan 3.960 nan 0.000 0.260 151 G C -0.004 174.820 174.900 -0.127 0.000 0.977 151 G CA 1.249 46.271 45.100 -0.130 0.000 0.641 151 G HN 0.498 8.721 8.290 -0.111 0.000 0.533 152 V N 1.930 121.777 119.914 -0.112 0.000 2.244 152 V HA -0.462 nan 4.120 nan 0.000 0.244 152 V C 1.331 177.360 176.094 -0.107 0.000 1.042 152 V CA 4.368 66.631 62.300 -0.062 0.000 1.006 152 V CB -0.537 31.245 31.823 -0.068 0.000 0.641 152 V HN -0.786 7.257 8.190 -0.115 0.079 0.446 153 E N -0.949 119.078 120.200 -0.288 0.000 2.110 153 E HA -0.470 nan 4.350 nan 0.000 0.193 153 E C 1.873 178.023 176.600 -0.751 0.000 0.988 153 E CA 3.547 59.528 56.400 -0.699 0.000 0.804 153 E CB -0.773 28.473 29.700 -0.757 0.000 0.745 153 E HN 0.170 8.384 8.360 -0.243 0.000 0.458 154 D N -0.863 119.318 120.400 -0.364 0.000 2.133 154 D HA -0.318 nan 4.640 nan 0.000 0.195 154 D C 1.733 177.965 176.300 -0.113 0.000 0.997 154 D CA 3.179 57.071 54.000 -0.180 0.000 0.840 154 D CB -0.583 40.144 40.800 -0.122 0.000 0.947 154 D HN -0.085 8.111 8.370 -0.291 0.000 0.452 155 A N -1.054 121.697 122.820 -0.115 0.000 1.855 155 A HA -0.217 nan 4.320 nan 0.000 0.215 155 A C 2.284 179.794 177.584 -0.123 0.000 1.191 155 A CA 3.097 55.053 52.037 -0.135 0.000 0.613 155 A CB -0.616 18.260 19.000 -0.206 0.000 0.829 155 A HN -0.373 7.705 8.150 -0.119 0.000 0.442 156 F N -1.801 118.072 119.950 -0.129 0.000 2.134 156 F HA -0.358 nan 4.527 nan 0.000 0.299 156 F C 2.271 178.121 175.800 0.084 0.000 1.097 156 F CA 4.806 62.776 58.000 -0.050 0.000 1.264 156 F CB -0.097 38.866 39.000 -0.061 0.000 1.001 156 F HN -0.712 7.692 8.300 0.173 0.000 0.479 157 Y N -2.142 118.204 120.300 0.077 0.000 2.220 157 Y HA -0.291 nan 4.550 nan 0.000 0.291 157 Y C 2.779 178.649 175.900 -0.051 0.000 1.129 157 Y CA 0.894 58.986 58.100 -0.013 0.000 1.161 157 Y CB -1.621 36.831 38.460 -0.013 0.000 0.997 157 Y HN 0.681 8.862 8.280 0.026 0.114 0.522 158 T N 3.576 118.202 114.554 0.120 0.000 2.759 158 T HA -0.366 nan 4.350 nan 0.000 0.269 158 T C 1.631 176.331 174.700 0.001 0.000 1.042 158 T CA 5.049 67.173 62.100 0.040 0.000 1.140 158 T CB -0.531 68.344 68.868 0.011 0.000 0.864 158 T HN 0.236 8.425 8.240 0.100 0.111 0.455 159 L N 1.092 122.301 121.223 -0.023 0.000 2.042 159 L HA -0.300 nan 4.340 nan 0.000 0.210 159 L C 1.295 178.112 176.870 -0.089 0.000 1.076 159 L CA 3.142 57.948 54.840 -0.056 0.000 0.749 159 L CB -0.403 41.595 42.059 -0.101 0.000 0.893 159 L HN 0.205 8.421 8.230 -0.024 0.000 0.432 160 V N -1.998 117.835 119.914 -0.135 0.000 2.469 160 V HA -0.496 nan 4.120 nan 0.000 0.251 160 V C 2.283 178.223 176.094 -0.256 0.000 1.064 160 V CA 4.471 66.542 62.300 -0.381 0.000 1.066 160 V CB -0.895 30.650 31.823 -0.463 0.000 0.667 160 V HN -0.164 7.920 8.190 -0.050 0.076 0.461 161 R N -1.504 118.933 120.500 -0.106 0.000 2.153 161 R HA -0.209 nan 4.340 nan 0.000 0.218 161 R C 2.362 178.664 176.300 0.003 0.000 1.072 161 R CA 3.287 59.363 56.100 -0.039 0.000 0.990 161 R CB -0.334 29.960 30.300 -0.010 0.000 0.889 161 R HN -0.525 7.566 8.270 -0.071 0.136 0.452 162 E N 0.082 120.283 120.200 0.002 0.000 2.072 162 E HA -0.280 nan 4.350 nan 0.000 0.191 162 E C 2.504 179.137 176.600 0.055 0.000 0.985 162 E CA 2.688 59.106 56.400 0.031 0.000 0.801 162 E CB -0.357 29.355 29.700 0.020 0.000 0.750 162 E HN -0.087 8.185 8.360 -0.015 0.079 0.452 163 I N -1.176 119.417 120.570 0.038 0.000 2.252 163 I HA -0.436 nan 4.170 nan 0.000 0.245 163 I C 2.784 179.016 176.117 0.192 0.000 1.102 163 I CA 3.566 64.935 61.300 0.115 0.000 1.385 163 I CB -0.212 37.884 38.000 0.161 0.000 1.064 163 I HN -0.117 8.084 8.210 -0.014 0.000 0.414 164 R N -0.701 119.893 120.500 0.157 0.000 2.105 164 R HA -0.317 nan 4.340 nan 0.000 0.239 164 R C 1.935 178.311 176.300 0.127 0.000 1.135 164 R CA 2.964 59.162 56.100 0.163 0.000 0.967 164 R CB -0.278 30.090 30.300 0.114 0.000 0.861 164 R HN -0.162 8.152 8.270 0.074 0.000 0.442 165 Q N -5.028 114.841 119.800 0.114 0.000 2.424 165 Q HA -0.051 nan 4.340 nan 0.000 0.204 165 Q C 0.314 176.394 176.000 0.133 0.000 0.933 165 Q CA -0.013 55.850 55.803 0.100 0.000 0.929 165 Q CB 0.430 29.216 28.738 0.081 0.000 1.037 165 Q HN -0.469 7.864 8.270 0.105 0.000 0.511 166 H N 0.000 119.105 119.070 0.059 0.000 2.539 166 H HA 0.000 nan 4.556 nan 0.000 0.296 166 H CA 0.000 56.082 56.048 0.057 0.000 1.023 166 H CB 0.000 29.804 29.762 0.069 0.000 1.292 166 H HN 0.000 8.258 8.280 0.253 0.173 0.496