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 2pmi_1_D DATA FIRST_RESID 17 DATA SEQUENCE GIPKVILPAD FNKCSRTDLV VLISRMLVSL IAINENSXXX XXXXQITLTR DATA SEQUENCE YHSKIPPNIS IFNYFIRLTK FSSLEHCVLM TSLYYIDLLQ TVYPDFTLNS DATA SEQUENCE LTAHRFLLTA TTVATKGLCD SFSTNAHYAK VGGVRCHELN ILENDFLKRV DATA SEQUENCE NYRIIPRDHN ITLCSIEQKQ KKFVIDKNXX XXXXXXXXSY VNRPKSGYNV DATA SEQUENCE LDKYYRRIVQ LVGSFNASPD KSRKVDYVLP PNI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 17 G HA2 0.000 nan 3.960 nan 0.000 0.244 17 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 17 G C 0.000 174.853 174.900 -0.079 0.000 0.946 17 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 18 I N 0.806 121.324 120.570 -0.087 0.000 2.405 18 I HA 0.452 4.623 4.170 0.001 0.000 0.280 18 I C -2.501 173.530 176.117 -0.143 0.000 1.027 18 I CA -2.567 58.644 61.300 -0.148 0.000 1.161 18 I CB 1.692 39.613 38.000 -0.131 0.000 1.300 18 I HN 0.051 nan 8.210 nan 0.000 0.463 19 P HA 0.011 nan 4.420 nan 0.000 0.261 19 P C -0.728 176.461 177.300 -0.186 0.000 1.173 19 P CA 0.169 63.177 63.100 -0.153 0.000 0.760 19 P CB 0.466 32.070 31.700 -0.160 0.000 0.783 20 K N 3.190 123.498 120.400 -0.153 0.000 2.394 20 K HA 0.446 4.766 4.320 0.001 0.000 0.260 20 K C -0.819 175.678 176.600 -0.171 0.000 0.967 20 K CA -0.942 55.245 56.287 -0.167 0.000 0.855 20 K CB 1.053 33.495 32.500 -0.096 0.000 1.101 20 K HN 0.268 nan 8.250 nan 0.000 0.433 21 V N 5.020 124.772 119.914 -0.271 0.000 2.617 21 V HA 0.550 4.670 4.120 0.001 0.000 0.298 21 V C -0.575 175.475 176.094 -0.073 0.000 1.048 21 V CA -0.597 61.589 62.300 -0.191 0.000 0.964 21 V CB 1.121 32.780 31.823 -0.273 0.000 1.004 21 V HN 0.732 nan 8.190 nan 0.000 0.466 22 I N 6.515 127.084 120.570 -0.002 0.000 2.330 22 I HA 0.338 4.508 4.170 0.001 0.000 0.286 22 I C 0.137 176.311 176.117 0.094 0.000 1.025 22 I CA -0.407 60.920 61.300 0.045 0.000 1.197 22 I CB 1.130 39.145 38.000 0.024 0.000 1.358 22 I HN 0.559 nan 8.210 nan 0.000 0.467 23 L N 7.420 128.738 121.223 0.158 0.000 2.479 23 L HA 0.163 4.503 4.340 0.001 0.000 0.270 23 L C -2.015 174.953 176.870 0.163 0.000 1.236 23 L CA -1.204 53.758 54.840 0.205 0.000 0.823 23 L CB -0.118 42.106 42.059 0.276 0.000 1.098 23 L HN 0.317 nan 8.230 nan 0.000 0.500 24 P HA 0.148 nan 4.420 nan 0.000 0.279 24 P C -0.354 177.060 177.300 0.190 0.000 1.252 24 P CA -0.462 62.710 63.100 0.122 0.000 0.811 24 P CB 1.039 32.772 31.700 0.055 0.000 1.035 25 A N 0.654 123.554 122.820 0.133 0.000 2.172 25 A HA -0.055 4.266 4.320 0.001 0.000 0.216 25 A C 0.752 178.460 177.584 0.207 0.000 1.154 25 A CA 1.272 53.409 52.037 0.168 0.000 0.701 25 A CB -0.637 18.421 19.000 0.096 0.000 0.789 25 A HN 0.497 nan 8.150 nan 0.000 0.465 26 D N -1.130 119.329 120.400 0.098 0.000 2.391 26 D HA 0.400 5.041 4.640 0.001 0.000 0.245 26 D C 0.756 176.922 176.300 -0.223 0.000 1.069 26 D CA -0.620 53.357 54.000 -0.037 0.000 0.831 26 D CB 1.048 41.755 40.800 -0.154 0.000 1.204 26 D HN 0.142 nan 8.370 nan 0.000 0.503 27 F N 3.114 122.717 119.950 -0.580 0.000 2.171 27 F HA -0.055 4.473 4.527 0.001 0.000 0.300 27 F C 1.625 177.087 175.800 -0.563 0.000 1.090 27 F CA 0.503 57.982 58.000 -0.867 0.000 1.293 27 F CB -0.864 37.440 39.000 -1.160 0.000 1.013 27 F HN 0.227 nan 8.300 nan 0.000 0.486 28 N N 1.197 119.220 118.700 -1.127 0.000 2.192 28 N HA -0.174 4.566 4.740 0.001 0.000 0.188 28 N C 0.996 176.041 175.510 -0.774 0.000 1.013 28 N CA 1.374 53.855 53.050 -0.948 0.000 0.863 28 N CB -0.313 37.726 38.487 -0.746 0.000 0.990 28 N HN 0.492 nan 8.380 nan 0.000 0.430 29 K N -0.156 119.947 120.400 -0.495 0.000 2.596 29 K HA 0.115 4.435 4.320 0.001 0.000 0.211 29 K C -0.080 176.387 176.600 -0.221 0.000 1.046 29 K CA -0.281 55.826 56.287 -0.299 0.000 1.202 29 K CB 0.296 32.687 32.500 -0.182 0.000 0.925 29 K HN 0.079 nan 8.250 nan 0.000 0.486 30 C N -0.083 119.033 119.300 -0.307 0.000 2.470 30 C HA 0.427 4.887 4.460 0.001 0.000 0.341 30 C C 0.484 175.458 174.990 -0.026 0.000 1.190 30 C CA -0.708 58.245 59.018 -0.107 0.000 1.904 30 C CB 1.485 29.193 27.740 -0.053 0.000 2.354 30 C HN 0.419 nan 8.230 nan 0.000 0.509 31 S N 2.847 118.594 115.700 0.078 0.000 2.510 31 S HA 0.212 4.683 4.470 0.001 0.000 0.279 31 S C 1.333 176.021 174.600 0.147 0.000 1.284 31 S CA -0.101 58.172 58.200 0.123 0.000 1.059 31 S CB 0.303 63.568 63.200 0.107 0.000 0.901 31 S HN 0.856 nan 8.310 nan 0.000 0.491 32 R N 2.829 123.425 120.500 0.161 0.000 2.117 32 R HA -0.105 4.235 4.340 0.001 0.000 0.243 32 R C 2.011 178.309 176.300 -0.005 0.000 1.143 32 R CA 2.040 58.167 56.100 0.044 0.000 0.968 32 R CB -0.873 29.356 30.300 -0.119 0.000 0.863 32 R HN 0.655 nan 8.270 nan 0.000 0.444 33 T N 0.874 115.444 114.554 0.027 0.000 2.833 33 T HA -0.112 4.238 4.350 0.001 0.000 0.269 33 T C 1.146 175.909 174.700 0.106 0.000 1.054 33 T CA 1.355 63.495 62.100 0.065 0.000 1.135 33 T CB -0.174 68.753 68.868 0.097 0.000 0.869 33 T HN 0.262 nan 8.240 nan 0.000 0.466 34 D N 1.144 121.605 120.400 0.101 0.000 2.117 34 D HA 0.008 4.649 4.640 0.001 0.000 0.198 34 D C 2.160 178.414 176.300 -0.078 0.000 0.982 34 D CA 0.764 54.791 54.000 0.045 0.000 0.828 34 D CB -0.239 40.641 40.800 0.134 0.000 0.967 34 D HN 0.342 nan 8.370 nan 0.000 0.464 35 L N 0.644 121.869 121.223 0.004 0.000 2.131 35 L HA -0.115 4.226 4.340 0.001 0.000 0.210 35 L C 2.439 179.302 176.870 -0.013 0.000 1.092 35 L CA 0.518 55.370 54.840 0.020 0.000 0.759 35 L CB -0.196 41.901 42.059 0.065 0.000 0.903 35 L HN -0.073 nan 8.230 nan 0.000 0.435 36 V N -1.030 118.848 119.914 -0.060 0.000 2.871 36 V HA -0.131 3.989 4.120 0.001 0.000 0.256 36 V C 2.259 178.484 176.094 0.218 0.000 1.082 36 V CA 0.740 62.983 62.300 -0.094 0.000 1.105 36 V CB 0.536 32.199 31.823 -0.267 0.000 0.713 36 V HN 0.186 nan 8.190 nan 0.000 0.473 37 V N -0.316 119.673 119.914 0.125 0.000 2.453 37 V HA -0.159 3.961 4.120 0.001 0.000 0.247 37 V C 2.121 178.205 176.094 -0.016 0.000 1.048 37 V CA 1.568 63.868 62.300 -0.001 0.000 1.049 37 V CB -0.318 31.479 31.823 -0.044 0.000 0.672 37 V HN 0.406 nan 8.190 nan 0.000 0.457 38 L N -0.472 120.714 121.223 -0.062 0.000 1.982 38 L HA -0.065 4.275 4.340 0.001 0.000 0.206 38 L C 2.348 179.269 176.870 0.085 0.000 1.078 38 L CA 1.638 56.455 54.840 -0.039 0.000 0.749 38 L CB -0.583 41.422 42.059 -0.091 0.000 0.894 38 L HN 0.162 nan 8.230 nan 0.000 0.436 39 I N -0.453 120.205 120.570 0.148 0.000 2.381 39 I HA -0.331 3.840 4.170 0.001 0.000 0.255 39 I C 2.546 178.827 176.117 0.273 0.000 1.140 39 I CA 1.018 62.459 61.300 0.235 0.000 1.404 39 I CB -0.440 37.773 38.000 0.355 0.000 1.075 39 I HN 0.253 nan 8.210 nan 0.000 0.433 40 S N 0.397 116.285 115.700 0.313 0.000 2.355 40 S HA -0.101 4.370 4.470 0.001 0.000 0.222 40 S C 2.060 176.768 174.600 0.180 0.000 1.031 40 S CA 1.066 59.460 58.200 0.324 0.000 0.993 40 S CB -0.124 63.349 63.200 0.455 0.000 0.859 40 S HN 0.415 nan 8.310 nan 0.000 0.453 41 R N 0.567 121.141 120.500 0.122 0.000 2.070 41 R HA -0.041 4.300 4.340 0.001 0.000 0.233 41 R C 2.394 178.736 176.300 0.069 0.000 1.137 41 R CA 1.609 57.754 56.100 0.074 0.000 0.945 41 R CB -0.484 29.847 30.300 0.052 0.000 0.845 41 R HN 0.287 nan 8.270 nan 0.000 0.430 42 M N 0.829 120.476 119.600 0.079 0.000 2.195 42 M HA -0.149 4.332 4.480 0.001 0.000 0.260 42 M C 1.710 178.053 176.300 0.072 0.000 1.066 42 M CA 1.585 56.929 55.300 0.074 0.000 1.089 42 M CB -0.255 32.404 32.600 0.098 0.000 1.377 42 M HN 0.067 nan 8.290 nan 0.000 0.411 43 L N -0.791 120.484 121.223 0.087 0.000 2.044 43 L HA -0.060 4.281 4.340 0.001 0.000 0.205 43 L C 2.440 179.336 176.870 0.043 0.000 1.075 43 L CA 1.603 56.483 54.840 0.067 0.000 0.747 43 L CB -1.046 41.059 42.059 0.076 0.000 0.903 43 L HN 0.394 nan 8.230 nan 0.000 0.435 44 V N -4.364 115.582 119.914 0.053 0.000 3.078 44 V HA -0.129 3.992 4.120 0.001 0.000 0.265 44 V C 2.356 178.461 176.094 0.019 0.000 1.122 44 V CA 1.541 63.864 62.300 0.038 0.000 1.141 44 V CB -0.761 31.092 31.823 0.050 0.000 0.735 44 V HN 0.416 nan 8.190 nan 0.000 0.498 45 S N 0.387 116.098 115.700 0.018 0.000 2.341 45 S HA 0.042 4.513 4.470 0.001 0.000 0.216 45 S C 1.879 176.477 174.600 -0.003 0.000 1.034 45 S CA 1.245 59.448 58.200 0.005 0.000 0.964 45 S CB -0.335 62.870 63.200 0.009 0.000 0.882 45 S HN 0.595 nan 8.310 nan 0.000 0.469 46 L N 1.432 122.654 121.223 -0.000 0.000 2.042 46 L HA -0.129 4.212 4.340 0.001 0.000 0.210 46 L C 2.471 179.321 176.870 -0.034 0.000 1.076 46 L CA 1.446 56.276 54.840 -0.017 0.000 0.749 46 L CB -0.953 41.097 42.059 -0.015 0.000 0.893 46 L HN 0.397 nan 8.230 nan 0.000 0.432 47 I N 0.152 120.705 120.570 -0.028 0.000 2.163 47 I HA -0.303 3.867 4.170 0.001 0.000 0.243 47 I C 2.865 178.964 176.117 -0.029 0.000 1.085 47 I CA 1.296 62.574 61.300 -0.036 0.000 1.347 47 I CB -0.420 37.570 38.000 -0.016 0.000 1.044 47 I HN 0.226 nan 8.210 nan 0.000 0.408 48 A N 1.314 124.124 122.820 -0.017 0.000 1.835 48 A HA -0.192 4.129 4.320 0.001 0.000 0.215 48 A C 2.290 179.860 177.584 -0.023 0.000 1.199 48 A CA 1.535 53.562 52.037 -0.016 0.000 0.615 48 A CB -0.972 18.020 19.000 -0.013 0.000 0.838 48 A HN 0.315 nan 8.150 nan 0.000 0.444 49 I N 0.039 120.595 120.570 -0.023 0.000 2.087 49 I HA -0.397 3.774 4.170 0.001 0.000 0.240 49 I C 2.377 178.473 176.117 -0.034 0.000 1.054 49 I CA 2.090 63.375 61.300 -0.026 0.000 1.311 49 I CB -0.674 37.312 38.000 -0.023 0.000 1.024 49 I HN 0.482 nan 8.210 nan 0.000 0.402 50 N N -0.243 118.430 118.700 -0.046 0.000 2.258 50 N HA -0.221 4.519 4.740 0.001 0.000 0.187 50 N C 1.691 177.166 175.510 -0.058 0.000 1.012 50 N CA 1.211 54.224 53.050 -0.062 0.000 0.870 50 N CB 0.030 38.461 38.487 -0.093 0.000 0.977 50 N HN 0.478 nan 8.380 nan 0.000 0.434 51 E N 0.282 120.454 120.200 -0.047 0.000 2.075 51 E HA -0.038 4.313 4.350 0.001 0.000 0.190 51 E C 0.927 177.510 176.600 -0.029 0.000 0.969 51 E CA 0.319 56.697 56.400 -0.037 0.000 0.815 51 E CB -0.022 29.661 29.700 -0.029 0.000 0.776 51 E HN 0.188 nan 8.360 nan 0.000 0.457 52 N N 0.673 119.358 118.700 -0.025 0.000 2.617 52 N HA -0.051 4.690 4.740 0.001 0.000 0.198 52 N C -0.470 175.027 175.510 -0.022 0.000 1.317 52 N CA 0.082 53.120 53.050 -0.021 0.000 0.892 52 N CB 0.246 38.722 38.487 -0.019 0.000 1.041 52 N HN -0.091 nan 8.380 nan 0.000 0.450 62 I N 1.701 122.241 120.570 -0.050 0.000 2.439 62 I HA 0.252 4.423 4.170 0.001 0.000 0.283 62 I C -0.297 175.764 176.117 -0.093 0.000 1.023 62 I CA -0.460 60.802 61.300 -0.064 0.000 1.100 62 I CB 1.987 39.951 38.000 -0.060 0.000 1.238 62 I HN 0.422 nan 8.210 nan 0.000 0.445 63 T N 7.372 121.879 114.554 -0.079 0.000 2.834 63 T HA 0.372 4.723 4.350 0.001 0.000 0.298 63 T C -0.048 174.575 174.700 -0.129 0.000 0.966 63 T CA -0.148 61.904 62.100 -0.080 0.000 1.141 63 T CB 0.084 68.927 68.868 -0.042 0.000 0.905 63 T HN 0.324 nan 8.240 nan 0.000 0.535 64 L N 5.026 126.143 121.223 -0.177 0.000 2.418 64 L HA 0.494 4.835 4.340 0.001 0.000 0.265 64 L C 1.111 177.982 176.870 0.002 0.000 1.143 64 L CA -0.837 53.818 54.840 -0.308 0.000 0.809 64 L CB 1.208 43.079 42.059 -0.314 0.000 1.124 64 L HN 0.810 nan 8.230 nan 0.000 0.456 65 T N -2.207 112.511 114.554 0.274 0.000 2.924 65 T HA 0.394 4.745 4.350 0.001 0.000 0.291 65 T C 0.974 175.838 174.700 0.273 0.000 1.045 65 T CA -1.026 61.323 62.100 0.414 0.000 1.015 65 T CB 1.886 71.196 68.868 0.737 0.000 1.103 65 T HN 0.388 nan 8.240 nan 0.000 0.496 66 R N 0.325 120.797 120.500 -0.047 0.000 2.139 66 R HA -0.113 4.228 4.340 0.001 0.000 0.243 66 R C 1.415 177.580 176.300 -0.226 0.000 1.145 66 R CA 1.597 57.545 56.100 -0.254 0.000 0.976 66 R CB -1.070 28.923 30.300 -0.513 0.000 0.866 66 R HN 0.822 nan 8.270 nan 0.000 0.449 67 Y N -0.531 119.930 120.300 0.268 0.000 2.632 67 Y HA 0.007 4.557 4.550 0.001 0.000 0.301 67 Y C 0.578 176.564 175.900 0.144 0.000 1.172 67 Y CA -0.030 58.214 58.100 0.239 0.000 1.328 67 Y CB -0.655 38.040 38.460 0.391 0.000 1.016 67 Y HN 0.088 nan 8.280 nan 0.000 0.529 68 H N -0.283 118.909 119.070 0.203 0.000 2.525 68 H HA 0.380 4.937 4.556 0.001 0.000 0.339 68 H C -0.178 175.193 175.328 0.071 0.000 1.109 68 H CA -0.167 55.959 56.048 0.131 0.000 1.352 68 H CB 0.921 30.735 29.762 0.088 0.000 1.461 68 H HN -0.073 nan 8.280 nan 0.000 0.533 69 S N 2.870 118.670 115.700 0.167 0.000 2.500 69 S HA 0.146 4.617 4.470 0.001 0.000 0.301 69 S C 0.883 175.527 174.600 0.072 0.000 1.092 69 S CA -1.151 57.097 58.200 0.079 0.000 1.030 69 S CB 1.953 65.160 63.200 0.012 0.000 1.031 69 S HN 0.571 nan 8.310 nan 0.000 0.483 70 K N 1.481 121.906 120.400 0.041 0.000 2.044 70 K HA -0.199 4.121 4.320 0.001 0.000 0.224 70 K C 1.006 177.620 176.600 0.024 0.000 1.056 70 K CA 1.920 58.222 56.287 0.026 0.000 0.962 70 K CB -0.502 32.002 32.500 0.007 0.000 0.730 70 K HN 0.820 nan 8.250 nan 0.000 0.453 71 I N -2.331 118.242 120.570 0.005 0.000 3.108 71 I HA 0.385 4.556 4.170 0.001 0.000 0.312 71 I C -2.746 173.360 176.117 -0.019 0.000 1.095 71 I CA -3.000 58.300 61.300 -0.002 0.000 1.000 71 I CB 1.918 39.911 38.000 -0.011 0.000 1.229 71 I HN -0.218 nan 8.210 nan 0.000 0.454 72 P HA 0.344 nan 4.420 nan 0.000 0.271 72 P C -2.493 174.754 177.300 -0.088 0.000 1.220 72 P CA -0.694 62.387 63.100 -0.032 0.000 0.768 72 P CB -0.127 31.574 31.700 0.001 0.000 0.848 73 P HA 0.015 nan 4.420 nan 0.000 0.267 73 P C 0.672 177.882 177.300 -0.150 0.000 1.200 73 P CA 0.142 63.061 63.100 -0.302 0.000 0.772 73 P CB 0.496 31.714 31.700 -0.803 0.000 0.855 74 N N 1.751 120.389 118.700 -0.103 0.000 2.354 74 N HA -0.040 4.701 4.740 0.001 0.000 0.179 74 N C 0.402 175.921 175.510 0.014 0.000 1.021 74 N CA 0.258 53.292 53.050 -0.028 0.000 0.887 74 N CB -0.205 38.272 38.487 -0.018 0.000 0.974 74 N HN 0.396 nan 8.380 nan 0.000 0.437 75 I N 1.306 121.875 120.570 -0.001 0.000 2.441 75 I HA 0.082 4.253 4.170 0.001 0.000 0.287 75 I C 0.105 176.360 176.117 0.230 0.000 1.049 75 I CA -0.518 60.841 61.300 0.097 0.000 1.381 75 I CB 0.560 38.615 38.000 0.093 0.000 1.409 75 I HN 0.205 nan 8.210 nan 0.000 0.523 76 S N 6.154 121.995 115.700 0.236 0.000 2.573 76 S HA -0.001 4.469 4.470 0.001 0.000 0.277 76 S C 1.062 175.837 174.600 0.292 0.000 1.346 76 S CA -0.534 57.824 58.200 0.264 0.000 1.034 76 S CB 1.166 64.516 63.200 0.249 0.000 0.879 76 S HN 0.724 nan 8.310 nan 0.000 0.528 77 I N 1.649 122.333 120.570 0.190 0.000 2.335 77 I HA -0.050 4.121 4.170 0.001 0.000 0.251 77 I C 1.668 177.939 176.117 0.257 0.000 1.129 77 I CA 1.034 62.368 61.300 0.057 0.000 1.402 77 I CB -0.693 37.310 38.000 0.005 0.000 1.069 77 I HN 0.858 nan 8.210 nan 0.000 0.424 78 F N 0.866 120.931 119.950 0.192 0.000 2.074 78 F HA -0.194 4.334 4.527 0.001 0.000 0.293 78 F C 2.291 178.235 175.800 0.239 0.000 1.116 78 F CA 2.011 60.148 58.000 0.228 0.000 1.212 78 F CB -0.585 38.517 39.000 0.170 0.000 0.998 78 F HN 0.079 nan 8.300 nan 0.000 0.471 79 N N -1.010 117.674 118.700 -0.027 0.000 2.094 79 N HA -0.310 4.431 4.740 0.001 0.000 0.191 79 N C 1.760 177.280 175.510 0.016 0.000 1.023 79 N CA 1.627 54.615 53.050 -0.104 0.000 0.857 79 N CB -0.500 38.061 38.487 0.123 0.000 1.013 79 N HN 0.379 nan 8.380 nan 0.000 0.426 80 Y N 0.464 120.790 120.300 0.043 0.000 2.242 80 Y HA -0.159 4.392 4.550 0.001 0.000 0.291 80 Y C 2.023 177.996 175.900 0.122 0.000 1.137 80 Y CA 1.077 59.237 58.100 0.101 0.000 1.181 80 Y CB -0.326 38.246 38.460 0.187 0.000 0.989 80 Y HN 0.057 nan 8.280 nan 0.000 0.527 81 F N 1.176 121.054 119.950 -0.120 0.000 2.113 81 F HA -0.176 4.351 4.527 0.001 0.000 0.297 81 F C 2.342 177.994 175.800 -0.246 0.000 1.103 81 F CA 1.446 59.329 58.000 -0.195 0.000 1.248 81 F CB -1.125 37.833 39.000 -0.070 0.000 0.999 81 F HN 0.213 nan 8.300 nan 0.000 0.475 82 I N -0.744 119.653 120.570 -0.289 0.000 2.208 82 I HA -0.257 3.914 4.170 0.001 0.000 0.245 82 I C 2.515 178.525 176.117 -0.178 0.000 1.097 82 I CA 1.787 62.876 61.300 -0.352 0.000 1.363 82 I CB -0.933 36.792 38.000 -0.458 0.000 1.051 82 I HN 0.092 nan 8.210 nan 0.000 0.413 83 R N 1.520 121.970 120.500 -0.082 0.000 2.170 83 R HA -0.114 4.227 4.340 0.001 0.000 0.242 83 R C 2.110 178.487 176.300 0.128 0.000 1.145 83 R CA 1.655 57.820 56.100 0.108 0.000 0.984 83 R CB -0.275 30.084 30.300 0.099 0.000 0.869 83 R HN 0.536 nan 8.270 nan 0.000 0.455 84 L N -0.636 120.568 121.223 -0.033 0.000 2.307 84 L HA 0.010 4.351 4.340 0.001 0.000 0.211 84 L C 2.146 179.025 176.870 0.014 0.000 1.099 84 L CA 0.939 55.773 54.840 -0.010 0.000 0.816 84 L CB -0.372 41.646 42.059 -0.070 0.000 0.952 84 L HN 0.201 nan 8.230 nan 0.000 0.455 85 T N 0.411 114.921 114.554 -0.072 0.000 2.643 85 T HA -0.159 4.192 4.350 0.001 0.000 0.264 85 T C 1.788 176.394 174.700 -0.156 0.000 1.045 85 T CA 1.380 63.394 62.100 -0.144 0.000 1.155 85 T CB -0.163 68.541 68.868 -0.273 0.000 0.863 85 T HN 0.331 nan 8.240 nan 0.000 0.420 86 K N 1.125 121.370 120.400 -0.258 0.000 1.969 86 K HA -0.048 4.272 4.320 0.001 0.000 0.216 86 K C 2.080 178.447 176.600 -0.389 0.000 1.048 86 K CA 1.575 57.605 56.287 -0.430 0.000 0.948 86 K CB -0.787 31.237 32.500 -0.793 0.000 0.726 86 K HN 0.288 nan 8.250 nan 0.000 0.442 87 F N 1.777 121.728 119.950 0.002 0.000 2.333 87 F HA -0.101 4.427 4.527 0.001 0.000 0.300 87 F C 2.075 177.976 175.800 0.169 0.000 1.083 87 F CA 0.771 58.803 58.000 0.052 0.000 1.395 87 F CB -0.072 38.934 39.000 0.009 0.000 1.056 87 F HN -0.029 nan 8.300 nan 0.000 0.529 88 S N -1.550 114.314 115.700 0.273 0.000 2.539 88 S HA 0.061 4.532 4.470 0.001 0.000 0.221 88 S C 0.547 175.288 174.600 0.234 0.000 0.987 88 S CA -0.053 58.378 58.200 0.385 0.000 0.929 88 S CB -0.086 63.356 63.200 0.404 0.000 0.832 88 S HN 0.185 nan 8.310 nan 0.000 0.492 89 S N 1.761 117.512 115.700 0.085 0.000 3.310 89 S HA -0.149 4.321 4.470 0.001 0.000 0.381 89 S C -0.274 174.333 174.600 0.012 0.000 0.908 89 S CA 0.210 58.409 58.200 -0.001 0.000 1.333 89 S CB -1.364 61.829 63.200 -0.012 0.000 0.931 89 S HN 0.458 nan 8.310 nan 0.000 0.570 90 L N 2.116 123.324 121.223 -0.026 0.000 2.307 90 L HA 0.427 4.767 4.340 0.001 0.000 0.282 90 L C 0.899 177.695 176.870 -0.123 0.000 1.051 90 L CA -0.571 54.249 54.840 -0.033 0.000 0.804 90 L CB 0.844 42.889 42.059 -0.023 0.000 1.197 90 L HN 0.394 nan 8.230 nan 0.000 0.431 91 E N 1.688 121.828 120.200 -0.101 0.000 2.373 91 E HA 0.066 4.417 4.350 0.001 0.000 0.263 91 E C 0.506 177.023 176.600 -0.137 0.000 1.073 91 E CA -0.591 55.712 56.400 -0.162 0.000 0.894 91 E CB 0.869 30.536 29.700 -0.055 0.000 1.008 91 E HN 0.510 nan 8.360 nan 0.000 0.420 92 H N 1.112 120.177 119.070 -0.008 0.000 2.321 92 H HA -0.215 4.341 4.556 0.001 0.000 0.295 92 H C 2.004 177.413 175.328 0.135 0.000 1.102 92 H CA 1.476 57.551 56.048 0.045 0.000 1.266 92 H CB -0.519 29.244 29.762 0.002 0.000 1.363 92 H HN 0.566 nan 8.280 nan 0.000 0.492 93 C N 0.413 119.867 119.300 0.256 0.000 2.393 93 C HA -0.125 4.335 4.460 0.001 0.000 0.276 93 C C 3.120 178.157 174.990 0.078 0.000 1.215 93 C CA 0.931 60.089 59.018 0.233 0.000 1.743 93 C CB -1.070 26.749 27.740 0.132 0.000 2.044 93 C HN 0.322 nan 8.230 nan 0.000 0.464 94 V N 0.808 120.736 119.914 0.023 0.000 2.392 94 V HA -0.228 3.893 4.120 0.001 0.000 0.249 94 V C 2.277 178.347 176.094 -0.041 0.000 1.059 94 V CA 1.860 64.134 62.300 -0.043 0.000 1.051 94 V CB -0.567 31.234 31.823 -0.037 0.000 0.658 94 V HN 0.563 nan 8.190 nan 0.000 0.455 95 L N -1.360 119.874 121.223 0.018 0.000 2.012 95 L HA -0.229 4.112 4.340 0.001 0.000 0.210 95 L C 2.599 179.504 176.870 0.058 0.000 1.073 95 L CA 1.451 56.337 54.840 0.076 0.000 0.748 95 L CB -0.545 41.535 42.059 0.036 0.000 0.891 95 L HN 0.296 nan 8.230 nan 0.000 0.431 96 M N -0.968 118.628 119.600 -0.006 0.000 2.156 96 M HA -0.099 4.381 4.480 0.001 0.000 0.264 96 M C 2.306 178.503 176.300 -0.171 0.000 1.067 96 M CA 1.603 56.846 55.300 -0.095 0.000 1.131 96 M CB -1.439 31.006 32.600 -0.259 0.000 1.368 96 M HN 0.163 nan 8.290 nan 0.000 0.416 97 T N 0.439 114.865 114.554 -0.213 0.000 3.052 97 T HA -0.060 4.291 4.350 0.001 0.000 0.270 97 T C 1.995 176.337 174.700 -0.596 0.000 1.147 97 T CA 1.181 63.046 62.100 -0.391 0.000 1.089 97 T CB -0.102 68.531 68.868 -0.392 0.000 0.875 97 T HN 0.322 nan 8.240 nan 0.000 0.541 98 S N 0.652 116.163 115.700 -0.316 0.000 2.421 98 S HA 0.140 4.610 4.470 0.001 0.000 0.224 98 S C 1.743 176.327 174.600 -0.027 0.000 1.035 98 S CA -0.010 58.054 58.200 -0.227 0.000 0.953 98 S CB -0.156 62.973 63.200 -0.118 0.000 0.810 98 S HN 0.251 nan 8.310 nan 0.000 0.497 99 L N 1.173 122.389 121.223 -0.011 0.000 2.056 99 L HA 0.021 4.362 4.340 0.001 0.000 0.207 99 L C 1.963 178.808 176.870 -0.041 0.000 1.078 99 L CA 1.728 56.598 54.840 0.051 0.000 0.749 99 L CB -1.116 40.995 42.059 0.087 0.000 0.901 99 L HN 0.433 nan 8.230 nan 0.000 0.433 100 Y N -1.201 118.824 120.300 -0.459 0.000 2.274 100 Y HA -0.281 4.270 4.550 0.001 0.000 0.290 100 Y C 2.218 178.096 175.900 -0.036 0.000 1.145 100 Y CA 1.653 59.359 58.100 -0.657 0.000 1.203 100 Y CB -0.651 37.334 38.460 -0.792 0.000 0.984 100 Y HN 0.291 nan 8.280 nan 0.000 0.533 101 Y N -0.351 119.899 120.300 -0.084 0.000 2.483 101 Y HA -0.230 4.321 4.550 0.001 0.000 0.291 101 Y C 2.244 178.215 175.900 0.118 0.000 1.143 101 Y CA 0.542 58.652 58.100 0.016 0.000 1.289 101 Y CB -0.044 38.524 38.460 0.180 0.000 0.983 101 Y HN 0.224 nan 8.280 nan 0.000 0.556 102 I N -0.146 120.570 120.570 0.243 0.000 2.286 102 I HA -0.276 3.894 4.170 0.001 0.000 0.245 102 I C 1.490 177.596 176.117 -0.017 0.000 1.104 102 I CA 1.209 62.516 61.300 0.013 0.000 1.397 102 I CB -0.218 37.794 38.000 0.020 0.000 1.072 102 I HN 0.104 nan 8.210 nan 0.000 0.417 103 D N 0.368 120.755 120.400 -0.023 0.000 2.269 103 D HA -0.115 4.526 4.640 0.001 0.000 0.208 103 D C 1.842 178.085 176.300 -0.095 0.000 0.963 103 D CA 0.797 54.792 54.000 -0.008 0.000 0.864 103 D CB 0.045 40.917 40.800 0.120 0.000 0.936 103 D HN 0.176 nan 8.370 nan 0.000 0.505 104 L N -0.084 121.004 121.223 -0.225 0.000 2.127 104 L HA 0.061 4.402 4.340 0.001 0.000 0.203 104 L C 1.840 178.633 176.870 -0.128 0.000 1.080 104 L CA 1.043 55.747 54.840 -0.227 0.000 0.768 104 L CB -0.495 41.346 42.059 -0.363 0.000 0.924 104 L HN -0.040 nan 8.230 nan 0.000 0.444 105 L N -0.397 120.765 121.223 -0.102 0.000 2.027 105 L HA -0.172 4.169 4.340 0.001 0.000 0.206 105 L C 2.492 179.411 176.870 0.081 0.000 1.074 105 L CA 1.762 56.537 54.840 -0.108 0.000 0.745 105 L CB -0.775 41.126 42.059 -0.264 0.000 0.898 105 L HN 0.411 nan 8.230 nan 0.000 0.433 106 Q N -1.137 118.739 119.800 0.126 0.000 2.002 106 Q HA -0.231 4.109 4.340 0.001 0.000 0.204 106 Q C 2.001 178.039 176.000 0.063 0.000 0.988 106 Q CA 2.608 58.492 55.803 0.135 0.000 0.843 106 Q CB -0.536 28.233 28.738 0.050 0.000 0.908 106 Q HN 0.543 nan 8.270 nan 0.000 0.420 107 T N 0.953 115.524 114.554 0.029 0.000 2.536 107 T HA -0.187 4.163 4.350 0.001 0.000 0.263 107 T C 1.756 176.476 174.700 0.033 0.000 1.115 107 T CA 2.125 64.237 62.100 0.020 0.000 1.180 107 T CB -0.482 68.392 68.868 0.009 0.000 0.864 107 T HN 0.402 nan 8.240 nan 0.000 0.419 108 V N -1.752 118.180 119.914 0.030 0.000 3.620 108 V HA 0.318 4.439 4.120 0.001 0.000 0.286 108 V C 0.058 176.231 176.094 0.132 0.000 1.288 108 V CA 0.078 62.405 62.300 0.044 0.000 1.178 108 V CB -0.949 30.868 31.823 -0.010 0.000 0.986 108 V HN 0.503 nan 8.190 nan 0.000 0.431 109 Y N 2.170 122.464 120.300 -0.009 0.000 2.544 109 Y HA 0.510 5.061 4.550 0.001 0.000 0.347 109 Y C -1.885 174.066 175.900 0.085 0.000 1.089 109 Y CA -3.167 54.951 58.100 0.030 0.000 1.230 109 Y CB 1.498 39.967 38.460 0.015 0.000 1.101 109 Y HN 0.070 nan 8.280 nan 0.000 0.641 110 P HA -0.277 nan 4.420 nan 0.000 0.219 110 P C 0.888 178.024 177.300 -0.273 0.000 1.161 110 P CA 2.069 65.093 63.100 -0.127 0.000 0.909 110 P CB 0.623 32.292 31.700 -0.052 0.000 0.793 111 D N -1.160 118.959 120.400 -0.468 0.000 2.265 111 D HA -0.093 4.547 4.640 0.001 0.000 0.208 111 D C 0.618 176.661 176.300 -0.428 0.000 0.977 111 D CA 0.576 54.310 54.000 -0.443 0.000 0.871 111 D CB -0.687 39.873 40.800 -0.400 0.000 0.925 111 D HN 0.200 nan 8.370 nan 0.000 0.485 112 F N 0.802 120.293 119.950 -0.765 0.000 2.420 112 F HA 0.310 4.838 4.527 0.001 0.000 0.352 112 F C -0.192 175.490 175.800 -0.195 0.000 1.108 112 F CA 0.022 57.838 58.000 -0.308 0.000 1.162 112 F CB 1.071 40.044 39.000 -0.045 0.000 1.118 112 F HN -0.398 nan 8.300 nan 0.000 0.510 113 T N 7.469 121.320 114.554 -1.171 0.000 3.032 113 T HA 0.241 4.592 4.350 0.001 0.000 0.312 113 T C -1.256 172.832 174.700 -1.021 0.000 1.078 113 T CA -0.589 61.004 62.100 -0.845 0.000 1.028 113 T CB 1.368 69.998 68.868 -0.396 0.000 1.091 113 T HN 0.574 nan 8.240 nan 0.000 0.457 114 L N 5.388 126.166 121.223 -0.742 0.000 2.597 114 L HA 0.413 4.753 4.340 0.001 0.000 0.271 114 L C -0.061 176.636 176.870 -0.288 0.000 1.157 114 L CA 0.514 55.068 54.840 -0.476 0.000 0.928 114 L CB -0.987 40.915 42.059 -0.262 0.000 1.216 114 L HN 0.861 nan 8.230 nan 0.000 0.481 115 N N 0.269 118.825 118.700 -0.241 0.000 2.825 115 N HA 0.306 5.047 4.740 0.001 0.000 0.253 115 N C -0.511 174.958 175.510 -0.068 0.000 1.426 115 N CA -0.293 52.677 53.050 -0.134 0.000 0.851 115 N CB 0.780 39.188 38.487 -0.131 0.000 1.470 115 N HN 0.243 nan 8.380 nan 0.000 0.517 116 S N -0.698 114.990 115.700 -0.019 0.000 3.188 116 S HA 0.112 4.582 4.470 0.001 0.000 0.257 116 S C 0.214 174.835 174.600 0.034 0.000 1.163 116 S CA 0.084 58.305 58.200 0.034 0.000 1.259 116 S CB -0.870 62.356 63.200 0.042 0.000 0.995 116 S HN 0.543 nan 8.310 nan 0.000 0.474 117 L N 0.066 121.288 121.223 -0.002 0.000 3.699 117 L HA 0.232 4.573 4.340 0.001 0.000 0.344 117 L C 1.548 178.372 176.870 -0.077 0.000 1.196 117 L CA 1.042 55.875 54.840 -0.012 0.000 1.202 117 L CB 0.396 42.465 42.059 0.016 0.000 1.592 117 L HN 0.594 nan 8.230 nan 0.000 0.631 118 T N -4.889 109.624 114.554 -0.067 0.000 2.958 118 T HA 0.364 4.714 4.350 0.001 0.000 0.256 118 T C 1.666 176.510 174.700 0.241 0.000 0.983 118 T CA 0.515 62.642 62.100 0.045 0.000 0.924 118 T CB 0.186 68.985 68.868 -0.115 0.000 1.136 118 T HN 0.022 nan 8.240 nan 0.000 0.506 119 A N 2.917 125.839 122.820 0.170 0.000 1.862 119 A HA -0.261 4.059 4.320 0.001 0.000 0.217 119 A C 1.984 179.675 177.584 0.177 0.000 1.251 119 A CA 2.555 54.686 52.037 0.158 0.000 0.673 119 A CB -1.564 17.445 19.000 0.016 0.000 0.843 119 A HN 0.662 nan 8.150 nan 0.000 0.458 120 H N -0.943 118.174 119.070 0.079 0.000 2.265 120 H HA -0.142 4.414 4.556 0.001 0.000 0.293 120 H C 2.234 177.648 175.328 0.143 0.000 1.089 120 H CA 2.040 58.118 56.048 0.051 0.000 1.244 120 H CB -0.349 29.227 29.762 -0.310 0.000 1.355 120 H HN 0.492 nan 8.280 nan 0.000 0.485 121 R N -0.626 120.042 120.500 0.279 0.000 2.105 121 R HA -0.143 4.198 4.340 0.001 0.000 0.239 121 R C 2.068 178.541 176.300 0.288 0.000 1.135 121 R CA 1.434 57.689 56.100 0.259 0.000 0.967 121 R CB -0.354 30.101 30.300 0.259 0.000 0.861 121 R HN 0.301 nan 8.270 nan 0.000 0.442 122 F N 0.538 120.593 119.950 0.174 0.000 2.128 122 F HA -0.131 4.396 4.527 0.001 0.000 0.295 122 F C 1.832 177.577 175.800 -0.091 0.000 1.100 122 F CA 1.078 59.075 58.000 -0.004 0.000 1.260 122 F CB -0.458 38.531 39.000 -0.020 0.000 1.009 122 F HN -0.071 nan 8.300 nan 0.000 0.476 123 L N 0.290 121.374 121.223 -0.232 0.000 2.017 123 L HA -0.151 4.190 4.340 0.001 0.000 0.208 123 L C 2.315 178.978 176.870 -0.345 0.000 1.073 123 L CA 1.720 56.311 54.840 -0.415 0.000 0.745 123 L CB -1.206 40.660 42.059 -0.321 0.000 0.894 123 L HN 0.376 nan 8.230 nan 0.000 0.432 124 L N -1.253 119.907 121.223 -0.104 0.000 2.042 124 L HA -0.210 4.131 4.340 0.001 0.000 0.210 124 L C 2.251 178.993 176.870 -0.213 0.000 1.076 124 L CA 2.569 57.363 54.840 -0.075 0.000 0.749 124 L CB -1.144 40.983 42.059 0.112 0.000 0.893 124 L HN 0.347 nan 8.230 nan 0.000 0.432 125 T N -0.024 114.378 114.554 -0.253 0.000 2.701 125 T HA -0.087 4.263 4.350 0.001 0.000 0.263 125 T C 1.947 176.283 174.700 -0.605 0.000 1.040 125 T CA 1.368 63.258 62.100 -0.350 0.000 1.147 125 T CB -0.740 67.998 68.868 -0.216 0.000 0.865 125 T HN 0.523 nan 8.240 nan 0.000 0.426 126 A N 1.259 123.552 122.820 -0.878 0.000 1.883 126 A HA -0.186 4.135 4.320 0.001 0.000 0.217 126 A C 2.549 179.878 177.584 -0.426 0.000 1.186 126 A CA 2.356 53.916 52.037 -0.796 0.000 0.624 126 A CB -1.516 16.919 19.000 -0.941 0.000 0.822 126 A HN 0.449 nan 8.150 nan 0.000 0.444 127 T N -0.628 113.678 114.554 -0.413 0.000 2.635 127 T HA -0.193 4.158 4.350 0.001 0.000 0.267 127 T C 2.187 176.678 174.700 -0.350 0.000 1.040 127 T CA 2.807 64.728 62.100 -0.298 0.000 1.156 127 T CB -0.500 68.219 68.868 -0.248 0.000 0.863 127 T HN 0.815 nan 8.240 nan 0.000 0.430 128 T N -0.141 114.135 114.554 -0.463 0.000 3.023 128 T HA 0.039 4.390 4.350 0.001 0.000 0.266 128 T C 1.916 176.410 174.700 -0.343 0.000 1.093 128 T CA 0.880 62.602 62.100 -0.631 0.000 1.129 128 T CB -0.313 68.088 68.868 -0.778 0.000 0.899 128 T HN 0.204 nan 8.240 nan 0.000 0.491 129 V N 1.633 121.383 119.914 -0.272 0.000 2.407 129 V HA 0.148 4.268 4.120 0.001 0.000 0.245 129 V C 3.250 179.321 176.094 -0.038 0.000 1.041 129 V CA 1.284 63.486 62.300 -0.164 0.000 1.040 129 V CB -1.282 30.382 31.823 -0.265 0.000 0.671 129 V HN 0.648 nan 8.190 nan 0.000 0.455 130 A N 0.454 123.279 122.820 0.009 0.000 1.858 130 A HA -0.230 4.090 4.320 0.001 0.000 0.216 130 A C 2.416 180.003 177.584 0.005 0.000 1.190 130 A CA 2.676 54.751 52.037 0.063 0.000 0.617 130 A CB -1.095 17.850 19.000 -0.092 0.000 0.827 130 A HN 0.503 nan 8.150 nan 0.000 0.443 131 T N 0.178 114.707 114.554 -0.043 0.000 2.674 131 T HA -0.156 4.195 4.350 0.001 0.000 0.265 131 T C 1.907 176.648 174.700 0.068 0.000 1.039 131 T CA 1.730 63.843 62.100 0.021 0.000 1.150 131 T CB -0.265 68.613 68.868 0.015 0.000 0.864 131 T HN 0.526 nan 8.240 nan 0.000 0.427 132 K N 0.521 120.927 120.400 0.009 0.000 2.147 132 K HA -0.020 4.301 4.320 0.001 0.000 0.205 132 K C 2.347 178.847 176.600 -0.165 0.000 1.049 132 K CA 1.186 57.415 56.287 -0.098 0.000 0.936 132 K CB -0.207 32.235 32.500 -0.096 0.000 0.722 132 K HN 0.426 nan 8.250 nan 0.000 0.446 133 G N -0.417 108.357 108.800 -0.044 0.000 3.020 133 G HA2 0.076 4.037 3.960 0.001 0.000 0.217 133 G HA3 0.076 4.037 3.960 0.001 0.000 0.217 133 G C 1.017 175.942 174.900 0.042 0.000 1.144 133 G CA -0.180 44.919 45.100 -0.003 0.000 0.760 133 G HN 0.066 nan 8.290 nan 0.000 0.548 134 L N 0.023 121.278 121.223 0.053 0.000 2.966 134 L HA 0.370 4.710 4.340 0.001 0.000 0.262 134 L C 0.034 176.945 176.870 0.068 0.000 1.165 134 L CA -0.283 54.595 54.840 0.063 0.000 0.978 134 L CB 0.642 42.735 42.059 0.058 0.000 1.337 134 L HN 0.086 nan 8.230 nan 0.000 0.563 135 C N -0.926 118.435 119.300 0.102 0.000 2.822 135 C HA 0.362 4.823 4.460 0.001 0.000 0.341 135 C C 1.147 176.262 174.990 0.208 0.000 1.301 135 C CA -0.640 58.459 59.018 0.135 0.000 1.706 135 C CB 2.232 30.062 27.740 0.150 0.000 2.178 135 C HN 0.250 nan 8.230 nan 0.000 0.481 136 D N 0.130 120.626 120.400 0.160 0.000 2.338 136 D HA 0.018 4.659 4.640 0.001 0.000 0.208 136 D C 0.521 176.881 176.300 0.100 0.000 0.997 136 D CA 0.963 55.055 54.000 0.154 0.000 0.880 136 D CB 0.228 41.064 40.800 0.061 0.000 0.980 136 D HN 0.462 nan 8.370 nan 0.000 0.509 137 S N 0.619 116.361 115.700 0.070 0.000 2.461 137 S HA 0.474 4.945 4.470 0.001 0.000 0.322 137 S C -0.772 173.859 174.600 0.050 0.000 1.063 137 S CA -0.834 57.322 58.200 -0.073 0.000 1.120 137 S CB -0.494 62.670 63.200 -0.060 0.000 0.968 137 S HN 0.067 nan 8.310 nan 0.000 0.467 138 F N 1.459 121.439 119.950 0.050 0.000 2.613 138 F HA 0.851 5.378 4.527 0.001 0.000 0.314 138 F C -0.141 175.684 175.800 0.042 0.000 1.075 138 F CA -1.049 57.021 58.000 0.116 0.000 0.945 138 F CB 0.959 40.046 39.000 0.145 0.000 1.310 138 F HN 0.280 nan 8.300 nan 0.000 0.467 139 S N -0.275 115.554 115.700 0.215 0.000 2.747 139 S HA 0.690 5.161 4.470 0.001 0.000 0.300 139 S C -0.401 174.179 174.600 -0.033 0.000 1.121 139 S CA -0.569 57.523 58.200 -0.180 0.000 0.995 139 S CB 1.656 64.472 63.200 -0.640 0.000 1.113 139 S HN 0.884 nan 8.310 nan 0.000 0.547 140 T N -0.330 114.177 114.554 -0.078 0.000 2.849 140 T HA 0.302 4.652 4.350 0.001 0.000 0.284 140 T C 1.045 175.788 174.700 0.071 0.000 1.004 140 T CA -0.699 61.440 62.100 0.065 0.000 1.021 140 T CB 0.233 69.134 68.868 0.056 0.000 1.013 140 T HN 0.555 nan 8.240 nan 0.000 0.527 141 N N 0.530 119.337 118.700 0.179 0.000 2.104 141 N HA -0.185 4.555 4.740 0.001 0.000 0.190 141 N C 2.245 177.842 175.510 0.145 0.000 1.024 141 N CA 1.103 54.287 53.050 0.224 0.000 0.853 141 N CB -0.325 38.261 38.487 0.166 0.000 1.008 141 N HN 0.789 nan 8.380 nan 0.000 0.424 142 A N 1.040 123.915 122.820 0.091 0.000 1.917 142 A HA -0.255 4.066 4.320 0.001 0.000 0.219 142 A C 1.973 179.583 177.584 0.042 0.000 1.182 142 A CA 1.801 53.876 52.037 0.064 0.000 0.633 142 A CB -0.965 18.067 19.000 0.053 0.000 0.819 142 A HN 0.426 nan 8.150 nan 0.000 0.448 143 H N -1.687 117.328 119.070 -0.091 0.000 2.293 143 H HA -0.177 4.380 4.556 0.001 0.000 0.300 143 H C 1.817 177.097 175.328 -0.081 0.000 1.082 143 H CA 2.349 58.304 56.048 -0.154 0.000 1.308 143 H CB -0.442 29.121 29.762 -0.332 0.000 1.375 143 H HN 0.505 nan 8.280 nan 0.000 0.495 144 Y N 0.224 120.495 120.300 -0.049 0.000 2.097 144 Y HA -0.131 4.419 4.550 0.001 0.000 0.282 144 Y C 2.923 178.772 175.900 -0.084 0.000 1.152 144 Y CA 1.245 59.289 58.100 -0.093 0.000 1.136 144 Y CB -1.253 37.214 38.460 0.011 0.000 0.975 144 Y HN 0.398 nan 8.280 nan 0.000 0.498 145 A N 0.013 122.912 122.820 0.132 0.000 1.940 145 A HA -0.267 4.054 4.320 0.001 0.000 0.219 145 A C 2.299 179.902 177.584 0.031 0.000 1.176 145 A CA 2.032 54.117 52.037 0.081 0.000 0.631 145 A CB -0.736 18.311 19.000 0.078 0.000 0.814 145 A HN 0.476 nan 8.150 nan 0.000 0.446 146 K N -0.329 120.059 120.400 -0.021 0.000 2.026 146 K HA -0.093 4.227 4.320 0.001 0.000 0.208 146 K C 1.740 178.293 176.600 -0.078 0.000 1.048 146 K CA 1.722 57.979 56.287 -0.051 0.000 0.929 146 K CB -0.278 32.180 32.500 -0.070 0.000 0.713 146 K HN 0.209 nan 8.250 nan 0.000 0.439 147 V N 0.803 120.631 119.914 -0.143 0.000 2.427 147 V HA -0.139 3.981 4.120 0.001 0.000 0.248 147 V C 2.418 178.495 176.094 -0.029 0.000 1.051 147 V CA 2.042 64.267 62.300 -0.125 0.000 1.048 147 V CB -0.852 30.891 31.823 -0.134 0.000 0.666 147 V HN 0.634 nan 8.190 nan 0.000 0.456 148 G N -0.451 108.362 108.800 0.021 0.000 2.432 148 G HA2 0.127 4.088 3.960 0.001 0.000 0.219 148 G HA3 0.127 4.088 3.960 0.001 0.000 0.219 148 G C 1.311 176.356 174.900 0.241 0.000 1.135 148 G CA 1.058 46.240 45.100 0.138 0.000 0.767 148 G HN 1.146 nan 8.290 nan 0.000 0.550 149 G N -1.644 107.228 108.800 0.120 0.000 2.131 149 G HA2 0.019 3.980 3.960 0.001 0.000 0.223 149 G HA3 0.019 3.980 3.960 0.001 0.000 0.223 149 G C 0.243 175.183 174.900 0.067 0.000 0.990 149 G CA 0.640 45.795 45.100 0.093 0.000 0.671 149 G HN 1.638 nan 8.290 nan 0.000 0.521 150 V N -2.848 117.107 119.914 0.069 0.000 2.815 150 V HA 0.856 4.977 4.120 0.001 0.000 0.314 150 V C 0.712 176.835 176.094 0.048 0.000 1.064 150 V CA -1.637 60.695 62.300 0.054 0.000 0.952 150 V CB 1.548 33.407 31.823 0.060 0.000 1.020 150 V HN 0.361 nan 8.190 nan 0.000 0.439 151 R N 1.289 121.816 120.500 0.046 0.000 2.784 151 R HA 0.144 4.484 4.340 0.001 0.000 0.266 151 R C 1.305 177.648 176.300 0.071 0.000 1.044 151 R CA 0.533 56.668 56.100 0.058 0.000 1.151 151 R CB 0.505 30.848 30.300 0.072 0.000 1.037 151 R HN 1.042 nan 8.270 nan 0.000 0.478 152 C N 1.922 121.271 119.300 0.083 0.000 2.435 152 C HA -0.094 4.366 4.460 0.001 0.000 0.279 152 C C 2.460 177.526 174.990 0.127 0.000 1.321 152 C CA 0.731 59.805 59.018 0.094 0.000 1.752 152 C CB -1.205 26.587 27.740 0.086 0.000 1.959 152 C HN 0.821 nan 8.230 nan 0.000 0.500 153 H N -0.201 118.886 119.070 0.028 0.000 2.353 153 H HA -0.168 4.389 4.556 0.001 0.000 0.300 153 H C 2.225 177.566 175.328 0.020 0.000 1.090 153 H CA 2.024 58.086 56.048 0.023 0.000 1.327 153 H CB -0.063 29.709 29.762 0.017 0.000 1.383 153 H HN 0.492 nan 8.280 nan 0.000 0.508 154 E N 1.050 121.205 120.200 -0.075 0.000 2.038 154 E HA -0.167 4.184 4.350 0.001 0.000 0.195 154 E C 2.366 178.911 176.600 -0.093 0.000 1.000 154 E CA 1.146 57.462 56.400 -0.140 0.000 0.803 154 E CB -0.605 29.067 29.700 -0.047 0.000 0.750 154 E HN 0.438 nan 8.360 nan 0.000 0.448 155 L N 0.881 122.094 121.223 -0.017 0.000 2.127 155 L HA -0.164 4.177 4.340 0.001 0.000 0.211 155 L C 1.589 178.455 176.870 -0.007 0.000 1.089 155 L CA 1.983 56.826 54.840 0.005 0.000 0.757 155 L CB -0.723 41.366 42.059 0.050 0.000 0.899 155 L HN 0.198 nan 8.230 nan 0.000 0.434 156 N N -0.068 118.630 118.700 -0.004 0.000 2.028 156 N HA -0.214 4.527 4.740 0.001 0.000 0.194 156 N C 1.964 177.453 175.510 -0.035 0.000 1.050 156 N CA 1.997 55.053 53.050 0.010 0.000 0.848 156 N CB -0.412 38.116 38.487 0.068 0.000 1.038 156 N HN 0.587 nan 8.380 nan 0.000 0.423 157 I N -0.783 119.716 120.570 -0.118 0.000 2.264 157 I HA -0.172 3.999 4.170 0.001 0.000 0.248 157 I C 2.104 178.162 176.117 -0.097 0.000 1.111 157 I CA 1.149 62.376 61.300 -0.122 0.000 1.382 157 I CB -0.379 37.493 38.000 -0.214 0.000 1.060 157 I HN 0.074 nan 8.210 nan 0.000 0.418 158 L N 1.607 122.772 121.223 -0.097 0.000 2.017 158 L HA -0.211 4.130 4.340 0.001 0.000 0.208 158 L C 2.712 179.588 176.870 0.011 0.000 1.073 158 L CA 2.226 57.024 54.840 -0.070 0.000 0.745 158 L CB -1.011 41.025 42.059 -0.039 0.000 0.894 158 L HN 0.464 nan 8.230 nan 0.000 0.432 159 E N -1.101 119.095 120.200 -0.008 0.000 2.072 159 E HA -0.277 4.073 4.350 0.001 0.000 0.191 159 E C 1.994 178.600 176.600 0.010 0.000 0.985 159 E CA 1.221 57.616 56.400 -0.009 0.000 0.801 159 E CB -0.150 29.535 29.700 -0.024 0.000 0.750 159 E HN 0.533 nan 8.360 nan 0.000 0.452 160 N N 0.994 119.691 118.700 -0.004 0.000 2.120 160 N HA -0.204 4.537 4.740 0.001 0.000 0.188 160 N C 1.519 177.009 175.510 -0.034 0.000 1.024 160 N CA 1.872 54.915 53.050 -0.011 0.000 0.852 160 N CB -0.339 38.148 38.487 0.000 0.000 1.003 160 N HN 0.233 nan 8.380 nan 0.000 0.424 161 D N -1.117 119.265 120.400 -0.031 0.000 2.084 161 D HA -0.177 4.464 4.640 0.001 0.000 0.194 161 D C 1.724 177.991 176.300 -0.055 0.000 0.990 161 D CA 0.984 54.948 54.000 -0.060 0.000 0.826 161 D CB -0.389 40.351 40.800 -0.100 0.000 0.971 161 D HN 0.315 nan 8.370 nan 0.000 0.453 162 F N 0.481 120.378 119.950 -0.088 0.000 2.269 162 F HA -0.007 4.520 4.527 0.001 0.000 0.301 162 F C 1.706 177.328 175.800 -0.297 0.000 1.082 162 F CA 1.006 58.916 58.000 -0.150 0.000 1.360 162 F CB -0.061 38.862 39.000 -0.128 0.000 1.041 162 F HN 0.031 nan 8.300 nan 0.000 0.512 163 L N -0.160 120.966 121.223 -0.161 0.000 2.179 163 L HA -0.125 4.215 4.340 0.001 0.000 0.208 163 L C 2.319 178.870 176.870 -0.532 0.000 1.096 163 L CA 1.043 55.580 54.840 -0.505 0.000 0.779 163 L CB -0.499 41.152 42.059 -0.680 0.000 0.922 163 L HN 0.003 nan 8.230 nan 0.000 0.443 164 K N -0.360 119.864 120.400 -0.294 0.000 2.155 164 K HA -0.072 4.249 4.320 0.001 0.000 0.203 164 K C 2.218 178.681 176.600 -0.227 0.000 1.052 164 K CA 0.748 56.934 56.287 -0.169 0.000 0.948 164 K CB 0.050 32.494 32.500 -0.094 0.000 0.728 164 K HN 0.273 nan 8.250 nan 0.000 0.448 165 R N 0.360 120.640 120.500 -0.367 0.000 2.057 165 R HA -0.043 4.298 4.340 0.001 0.000 0.229 165 R C 2.013 178.086 176.300 -0.378 0.000 1.136 165 R CA 1.215 57.065 56.100 -0.417 0.000 0.952 165 R CB -0.372 29.554 30.300 -0.624 0.000 0.848 165 R HN 0.002 nan 8.270 nan 0.000 0.430 166 V N 1.574 121.167 119.914 -0.536 0.000 3.573 166 V HA -0.021 4.100 4.120 0.001 0.000 0.270 166 V C 0.038 176.002 176.094 -0.218 0.000 1.221 166 V CA 0.365 62.417 62.300 -0.414 0.000 1.163 166 V CB -1.318 30.139 31.823 -0.610 0.000 0.847 166 V HN 0.522 nan 8.190 nan 0.000 0.468 167 N N -0.137 118.461 118.700 -0.171 0.000 2.727 167 N HA -0.310 4.430 4.740 0.001 0.000 0.249 167 N C 0.094 175.728 175.510 0.206 0.000 1.048 167 N CA 0.608 53.689 53.050 0.052 0.000 0.714 167 N CB -1.173 37.346 38.487 0.052 0.000 0.959 167 N HN 0.572 nan 8.380 nan 0.000 0.544 168 Y N -3.320 116.935 120.300 -0.074 0.000 4.893 168 Y HA -0.323 4.228 4.550 0.001 0.000 0.257 168 Y C 0.931 176.835 175.900 0.007 0.000 0.958 168 Y CA 1.117 59.204 58.100 -0.021 0.000 1.897 168 Y CB -1.344 37.114 38.460 -0.003 0.000 1.352 168 Y HN 0.359 nan 8.280 nan 0.000 0.499 169 R N 1.743 122.297 120.500 0.089 0.000 3.572 169 R HA 0.141 4.482 4.340 0.001 0.000 0.186 169 R C 1.038 177.406 176.300 0.113 0.000 1.727 169 R CA 0.750 56.912 56.100 0.104 0.000 1.267 169 R CB -0.642 29.708 30.300 0.083 0.000 1.318 169 R HN 0.569 nan 8.270 nan 0.000 0.718 170 I N -2.025 118.640 120.570 0.157 0.000 3.860 170 I HA 0.129 4.300 4.170 0.001 0.000 0.319 170 I C 0.536 176.891 176.117 0.396 0.000 1.279 170 I CA 0.287 61.741 61.300 0.257 0.000 1.220 170 I CB 0.175 38.303 38.000 0.214 0.000 1.027 170 I HN 0.091 nan 8.210 nan 0.000 0.428 171 I N 5.332 126.060 120.570 0.263 0.000 2.379 171 I HA 0.211 4.381 4.170 0.001 0.000 0.290 171 I C -1.876 174.326 176.117 0.142 0.000 1.063 171 I CA -1.617 59.802 61.300 0.199 0.000 1.351 171 I CB 0.395 38.484 38.000 0.149 0.000 1.410 171 I HN 0.006 nan 8.210 nan 0.000 0.505 172 P HA 0.098 nan 4.420 nan 0.000 0.259 172 P C -0.485 176.668 177.300 -0.245 0.000 1.635 172 P CA 0.196 63.103 63.100 -0.321 0.000 1.199 172 P CB 0.112 31.503 31.700 -0.515 0.000 1.850 173 R N 2.205 122.586 120.500 -0.198 0.000 2.750 173 R HA 0.188 4.529 4.340 0.001 0.000 0.281 173 R C 1.002 177.249 176.300 -0.089 0.000 0.972 173 R CA -0.733 55.161 56.100 -0.343 0.000 0.912 173 R CB 1.319 31.264 30.300 -0.592 0.000 1.187 173 R HN 0.088 nan 8.270 nan 0.000 0.464 174 D N 1.433 121.784 120.400 -0.081 0.000 2.268 174 D HA -0.246 4.395 4.640 0.001 0.000 0.189 174 D C 0.752 177.210 176.300 0.264 0.000 1.010 174 D CA 2.058 56.117 54.000 0.099 0.000 0.862 174 D CB -0.020 40.802 40.800 0.036 0.000 0.943 174 D HN 0.663 nan 8.370 nan 0.000 0.451 175 H N -0.744 118.517 119.070 0.320 0.000 2.536 175 H HA 0.075 4.632 4.556 0.001 0.000 0.276 175 H C 1.515 176.947 175.328 0.172 0.000 1.019 175 H CA -0.404 55.731 56.048 0.146 0.000 1.159 175 H CB 0.262 29.969 29.762 -0.091 0.000 1.373 175 H HN 0.028 nan 8.280 nan 0.000 0.584 176 N N 1.523 120.417 118.700 0.323 0.000 2.039 176 N HA -0.148 4.593 4.740 0.001 0.000 0.193 176 N C 1.687 177.333 175.510 0.226 0.000 1.044 176 N CA 1.285 54.495 53.050 0.267 0.000 0.847 176 N CB -0.112 38.547 38.487 0.287 0.000 1.030 176 N HN 0.287 nan 8.380 nan 0.000 0.422 177 I N -0.123 120.601 120.570 0.256 0.000 2.194 177 I HA -0.315 3.856 4.170 0.001 0.000 0.246 177 I C 1.889 178.068 176.117 0.103 0.000 1.093 177 I CA 1.276 62.668 61.300 0.154 0.000 1.355 177 I CB -0.604 37.490 38.000 0.157 0.000 1.046 177 I HN 0.284 nan 8.210 nan 0.000 0.413 178 T N 1.227 115.850 114.554 0.114 0.000 2.614 178 T HA -0.155 4.195 4.350 0.001 0.000 0.263 178 T C 1.940 176.668 174.700 0.046 0.000 1.055 178 T CA 1.267 63.402 62.100 0.059 0.000 1.162 178 T CB -0.459 68.427 68.868 0.029 0.000 0.863 178 T HN 0.187 nan 8.240 nan 0.000 0.414 179 L N 0.596 121.860 121.223 0.068 0.000 2.137 179 L HA -0.181 4.159 4.340 0.001 0.000 0.213 179 L C 2.872 179.772 176.870 0.051 0.000 1.085 179 L CA 1.034 55.908 54.840 0.057 0.000 0.760 179 L CB -0.548 41.565 42.059 0.091 0.000 0.893 179 L HN 0.473 nan 8.230 nan 0.000 0.434 180 C N -1.437 117.898 119.300 0.058 0.000 2.440 180 C HA -0.112 4.348 4.460 0.001 0.000 0.278 180 C C 3.112 178.110 174.990 0.014 0.000 1.295 180 C CA 1.200 60.236 59.018 0.030 0.000 1.738 180 C CB -0.556 27.194 27.740 0.017 0.000 1.987 180 C HN 0.539 nan 8.230 nan 0.000 0.492 181 S N 0.879 116.590 115.700 0.018 0.000 2.343 181 S HA -0.092 4.379 4.470 0.001 0.000 0.219 181 S C 1.586 176.194 174.600 0.013 0.000 1.033 181 S CA 1.856 60.064 58.200 0.014 0.000 1.014 181 S CB -0.420 62.789 63.200 0.014 0.000 0.915 181 S HN 0.657 nan 8.310 nan 0.000 0.435 182 I N 1.545 122.120 120.570 0.009 0.000 2.185 182 I HA -0.258 3.913 4.170 0.001 0.000 0.246 182 I C 2.557 178.682 176.117 0.013 0.000 1.088 182 I CA 1.552 62.855 61.300 0.005 0.000 1.347 182 I CB -0.340 37.658 38.000 -0.003 0.000 1.041 182 I HN 0.389 nan 8.210 nan 0.000 0.415 183 E N 0.539 120.749 120.200 0.016 0.000 2.478 183 E HA -0.153 4.198 4.350 0.001 0.000 0.198 183 E C 0.886 177.497 176.600 0.018 0.000 1.046 183 E CA 0.059 56.470 56.400 0.019 0.000 0.870 183 E CB 0.274 29.988 29.700 0.024 0.000 0.818 183 E HN 0.291 nan 8.360 nan 0.000 0.527 184 Q N 1.315 121.125 119.800 0.017 0.000 2.394 184 Q HA 0.104 4.445 4.340 0.001 0.000 0.248 184 Q C -0.758 175.259 176.000 0.028 0.000 0.992 184 Q CA 0.200 56.014 55.803 0.018 0.000 0.888 184 Q CB 0.872 29.623 28.738 0.021 0.000 1.257 184 Q HN -0.032 nan 8.270 nan 0.000 0.462 185 K N 2.385 122.803 120.400 0.030 0.000 2.524 185 K HA -0.035 4.286 4.320 0.001 0.000 0.279 185 K C -0.326 176.305 176.600 0.052 0.000 0.993 185 K CA 0.361 56.670 56.287 0.036 0.000 1.030 185 K CB 0.309 32.828 32.500 0.032 0.000 0.891 185 K HN 0.406 nan 8.250 nan 0.000 0.488 186 Q N 2.596 122.431 119.800 0.059 0.000 2.337 186 Q HA 0.263 4.604 4.340 0.001 0.000 0.266 186 Q C -0.717 175.348 176.000 0.108 0.000 1.023 186 Q CA -0.711 55.148 55.803 0.094 0.000 0.829 186 Q CB 2.086 30.877 28.738 0.087 0.000 1.306 186 Q HN 0.369 nan 8.270 nan 0.000 0.449 187 K N 1.130 121.629 120.400 0.165 0.000 2.185 187 K HA 0.235 4.555 4.320 0.001 0.000 0.271 187 K C -0.072 176.610 176.600 0.137 0.000 1.013 187 K CA -0.559 55.769 56.287 0.068 0.000 0.943 187 K CB 0.712 33.171 32.500 -0.069 0.000 0.998 187 K HN 0.147 nan 8.250 nan 0.000 0.468 188 K N 2.422 122.819 120.400 -0.006 0.000 2.234 188 K HA 0.274 4.595 4.320 0.001 0.000 0.282 188 K C -1.333 175.247 176.600 -0.034 0.000 1.039 188 K CA 0.012 56.345 56.287 0.076 0.000 0.928 188 K CB 0.331 32.844 32.500 0.022 0.000 1.039 188 K HN 0.271 nan 8.250 nan 0.000 0.470 189 F N 2.592 122.542 119.950 -0.001 0.000 2.556 189 F HA 0.225 4.752 4.527 0.001 0.000 0.327 189 F C 1.455 177.254 175.800 -0.002 0.000 1.059 189 F CA -0.807 57.192 58.000 -0.002 0.000 0.953 189 F CB 1.177 40.176 39.000 -0.002 0.000 1.227 189 F HN 0.339 nan 8.300 nan 0.000 0.478 190 V N -0.285 119.734 119.914 0.176 0.000 2.379 190 V HA 0.018 4.139 4.120 0.001 0.000 0.245 190 V C 0.689 176.841 176.094 0.098 0.000 1.044 190 V CA 1.258 63.616 62.300 0.097 0.000 1.036 190 V CB -0.384 31.476 31.823 0.062 0.000 0.664 190 V HN 0.415 nan 8.190 nan 0.000 0.453 191 I N 2.066 122.708 120.570 0.119 0.000 2.336 191 I HA 0.443 4.614 4.170 0.001 0.000 0.292 191 I C -0.593 175.548 176.117 0.041 0.000 0.991 191 I CA -0.491 60.847 61.300 0.064 0.000 1.227 191 I CB 0.963 38.989 38.000 0.042 0.000 1.366 191 I HN 0.235 nan 8.210 nan 0.000 0.466 192 D N 6.758 127.165 120.400 0.013 0.000 2.458 192 D HA 0.057 4.698 4.640 0.001 0.000 0.243 192 D C 0.349 176.601 176.300 -0.080 0.000 1.146 192 D CA 0.143 54.129 54.000 -0.022 0.000 0.877 192 D CB 0.870 41.663 40.800 -0.012 0.000 1.176 192 D HN 0.170 nan 8.370 nan 0.000 0.461 193 K N 2.633 122.941 120.400 -0.154 0.000 2.237 193 K HA 0.141 4.462 4.320 0.001 0.000 0.270 193 K C 0.776 177.303 176.600 -0.122 0.000 1.015 193 K CA -0.269 55.899 56.287 -0.198 0.000 0.949 193 K CB 0.584 32.887 32.500 -0.327 0.000 0.976 193 K HN 0.708 nan 8.250 nan 0.000 0.472 206 Y N 2.907 123.227 120.300 0.034 0.000 2.470 206 Y HA 0.274 4.824 4.550 0.001 0.000 0.284 206 Y C 1.187 177.092 175.900 0.008 0.000 1.188 206 Y CA -0.160 57.931 58.100 -0.015 0.000 1.269 206 Y CB 0.420 38.824 38.460 -0.093 0.000 1.094 206 Y HN 0.488 nan 8.280 nan 0.000 0.518 207 V N 2.012 122.006 119.914 0.133 0.000 2.843 207 V HA -0.242 3.878 4.120 0.001 0.000 0.305 207 V C 1.040 177.185 176.094 0.084 0.000 1.120 207 V CA 0.698 63.056 62.300 0.095 0.000 1.254 207 V CB 0.063 31.924 31.823 0.064 0.000 0.901 207 V HN 0.698 nan 8.190 nan 0.000 0.503 208 N N 0.353 119.096 118.700 0.072 0.000 2.809 208 N HA -0.215 4.526 4.740 0.001 0.000 0.244 208 N C 0.492 176.045 175.510 0.070 0.000 1.018 208 N CA 1.515 54.602 53.050 0.061 0.000 0.917 208 N CB -0.619 37.898 38.487 0.048 0.000 1.130 208 N HN 0.742 nan 8.380 nan 0.000 0.591 209 R N 2.040 122.597 120.500 0.094 0.000 2.390 209 R HA 0.324 4.665 4.340 0.001 0.000 0.291 209 R C -2.351 174.000 176.300 0.085 0.000 1.070 209 R CA -1.320 54.841 56.100 0.101 0.000 1.014 209 R CB 0.432 30.829 30.300 0.161 0.000 1.007 209 R HN -0.102 nan 8.270 nan 0.000 0.466 210 P HA -0.010 nan 4.420 nan 0.000 0.264 210 P C -0.794 176.547 177.300 0.069 0.000 1.183 210 P CA 0.405 63.542 63.100 0.062 0.000 0.763 210 P CB 0.352 32.085 31.700 0.055 0.000 0.807 211 K N 1.716 122.162 120.400 0.075 0.000 3.003 211 K HA -0.264 4.056 4.320 0.001 0.000 0.257 211 K C 0.431 177.133 176.600 0.170 0.000 0.958 211 K CA 0.867 57.218 56.287 0.107 0.000 0.707 211 K CB -2.070 30.498 32.500 0.112 0.000 1.279 211 K HN 0.508 nan 8.250 nan 0.000 0.479 212 S N -1.197 114.568 115.700 0.110 0.000 3.477 212 S HA -0.230 4.240 4.470 0.001 0.000 0.357 212 S C 0.945 175.394 174.600 -0.251 0.000 1.083 212 S CA 1.832 60.067 58.200 0.059 0.000 1.042 212 S CB -1.520 61.774 63.200 0.157 0.000 0.911 212 S HN 1.538 nan 8.310 nan 0.000 0.490 213 G N -0.458 108.238 108.800 -0.174 0.000 2.137 213 G HA2 -0.308 3.653 3.960 0.001 0.000 0.237 213 G HA3 -0.308 3.653 3.960 0.001 0.000 0.237 213 G C -0.259 174.327 174.900 -0.523 0.000 1.002 213 G CA 0.347 45.216 45.100 -0.385 0.000 0.702 213 G HN 0.854 nan 8.290 nan 0.000 0.515 214 Y N 0.871 121.074 120.300 -0.162 0.000 2.921 214 Y HA 0.410 4.960 4.550 0.001 0.000 0.346 214 Y C 1.175 177.049 175.900 -0.044 0.000 1.182 214 Y CA -0.747 57.282 58.100 -0.119 0.000 1.319 214 Y CB 0.442 38.841 38.460 -0.102 0.000 1.403 214 Y HN 0.214 nan 8.280 nan 0.000 0.554 215 N N -0.633 118.102 118.700 0.058 0.000 2.166 215 N HA 0.013 4.754 4.740 0.001 0.000 0.213 215 N C 1.530 177.079 175.510 0.066 0.000 1.222 215 N CA 0.320 53.415 53.050 0.075 0.000 0.900 215 N CB 0.707 39.230 38.487 0.060 0.000 1.055 215 N HN 0.293 nan 8.380 nan 0.000 0.515 216 V N 2.266 122.199 119.914 0.032 0.000 2.252 216 V HA -0.240 3.880 4.120 0.001 0.000 0.249 216 V C 2.513 178.675 176.094 0.114 0.000 1.056 216 V CA 1.565 63.903 62.300 0.062 0.000 1.022 216 V CB -0.667 31.062 31.823 -0.157 0.000 0.641 216 V HN 0.230 nan 8.190 nan 0.000 0.445 217 L N -0.250 120.957 121.223 -0.028 0.000 2.042 217 L HA -0.213 4.128 4.340 0.001 0.000 0.210 217 L C 2.482 179.215 176.870 -0.230 0.000 1.076 217 L CA 1.857 56.597 54.840 -0.167 0.000 0.749 217 L CB -0.838 41.101 42.059 -0.199 0.000 0.893 217 L HN 0.408 nan 8.230 nan 0.000 0.432 218 D N -0.031 120.351 120.400 -0.029 0.000 2.117 218 D HA -0.186 4.455 4.640 0.001 0.000 0.198 218 D C 2.124 178.483 176.300 0.098 0.000 0.982 218 D CA 1.101 55.158 54.000 0.096 0.000 0.828 218 D CB 0.077 41.004 40.800 0.212 0.000 0.967 218 D HN 0.232 nan 8.370 nan 0.000 0.464 219 K N -0.114 120.326 120.400 0.067 0.000 2.020 219 K HA -0.203 4.117 4.320 0.001 0.000 0.212 219 K C 2.218 178.777 176.600 -0.068 0.000 1.050 219 K CA 1.239 57.525 56.287 -0.003 0.000 0.929 219 K CB -0.178 32.310 32.500 -0.019 0.000 0.714 219 K HN 0.117 nan 8.250 nan 0.000 0.443 220 Y N -0.797 119.498 120.300 -0.008 0.000 2.181 220 Y HA -0.275 4.276 4.550 0.001 0.000 0.288 220 Y C 2.274 178.176 175.900 0.003 0.000 1.146 220 Y CA 1.813 59.915 58.100 0.004 0.000 1.164 220 Y CB -0.453 38.011 38.460 0.006 0.000 0.982 220 Y HN 0.228 nan 8.280 nan 0.000 0.515 221 Y N 1.137 121.411 120.300 -0.043 0.000 2.070 221 Y HA -0.280 4.270 4.550 0.001 0.000 0.280 221 Y C 2.366 178.249 175.900 -0.029 0.000 1.148 221 Y CA 1.672 59.718 58.100 -0.089 0.000 1.125 221 Y CB -0.615 37.724 38.460 -0.202 0.000 0.975 221 Y HN -0.051 nan 8.280 nan 0.000 0.492 222 R N -0.417 119.966 120.500 -0.196 0.000 2.081 222 R HA -0.201 4.140 4.340 0.001 0.000 0.235 222 R C 2.355 178.545 176.300 -0.183 0.000 1.131 222 R CA 1.476 57.415 56.100 -0.269 0.000 0.960 222 R CB -0.408 29.826 30.300 -0.111 0.000 0.856 222 R HN 0.177 nan 8.270 nan 0.000 0.436 223 R N 2.061 122.485 120.500 -0.127 0.000 2.097 223 R HA -0.151 4.190 4.340 0.001 0.000 0.236 223 R C 2.223 178.474 176.300 -0.082 0.000 1.135 223 R CA 1.988 58.020 56.100 -0.113 0.000 0.934 223 R CB -0.875 29.326 30.300 -0.165 0.000 0.846 223 R HN 0.438 nan 8.270 nan 0.000 0.431 224 I N -1.786 118.753 120.570 -0.052 0.000 2.286 224 I HA -0.174 3.997 4.170 0.001 0.000 0.248 224 I C 1.770 177.851 176.117 -0.059 0.000 1.115 224 I CA 1.406 62.695 61.300 -0.020 0.000 1.392 224 I CB -0.645 37.379 38.000 0.039 0.000 1.065 224 I HN -0.089 nan 8.210 nan 0.000 0.418 225 V N 1.280 121.111 119.914 -0.138 0.000 2.392 225 V HA -0.306 3.814 4.120 0.001 0.000 0.249 225 V C 2.795 178.847 176.094 -0.070 0.000 1.059 225 V CA 2.451 64.668 62.300 -0.140 0.000 1.051 225 V CB -1.065 30.596 31.823 -0.269 0.000 0.658 225 V HN 0.607 nan 8.190 nan 0.000 0.455 226 Q N -0.026 119.728 119.800 -0.077 0.000 1.967 226 Q HA -0.185 4.155 4.340 0.001 0.000 0.202 226 Q C 2.292 178.279 176.000 -0.023 0.000 0.985 226 Q CA 2.070 57.846 55.803 -0.046 0.000 0.839 226 Q CB -0.140 28.567 28.738 -0.053 0.000 0.906 226 Q HN 0.631 nan 8.270 nan 0.000 0.423 227 L N 0.320 121.529 121.223 -0.023 0.000 1.976 227 L HA -0.123 4.218 4.340 0.001 0.000 0.209 227 L C 2.344 179.217 176.870 0.004 0.000 1.071 227 L CA 1.348 56.183 54.840 -0.009 0.000 0.746 227 L CB -0.504 41.551 42.059 -0.008 0.000 0.890 227 L HN 0.276 nan 8.230 nan 0.000 0.432 228 V N -3.675 116.244 119.914 0.009 0.000 3.542 228 V HA 0.332 4.453 4.120 0.001 0.000 0.296 228 V C 2.033 178.161 176.094 0.056 0.000 1.364 228 V CA 0.407 62.724 62.300 0.028 0.000 1.118 228 V CB -0.542 31.299 31.823 0.030 0.000 0.972 228 V HN 0.317 nan 8.190 nan 0.000 0.430 229 G N 1.357 110.187 108.800 0.049 0.000 2.475 229 G HA2 -0.166 3.795 3.960 0.001 0.000 0.220 229 G HA3 -0.166 3.795 3.960 0.001 0.000 0.220 229 G C 0.874 175.882 174.900 0.181 0.000 1.125 229 G CA 1.107 46.273 45.100 0.110 0.000 0.755 229 G HN 0.599 nan 8.290 nan 0.000 0.565 230 S N -1.119 114.657 115.700 0.127 0.000 2.645 230 S HA 0.340 4.811 4.470 0.001 0.000 0.266 230 S C 0.081 174.806 174.600 0.210 0.000 1.258 230 S CA -0.704 57.583 58.200 0.146 0.000 0.990 230 S CB 1.076 64.331 63.200 0.091 0.000 0.967 230 S HN 0.225 nan 8.310 nan 0.000 0.556 231 F N 1.571 121.542 119.950 0.034 0.000 2.757 231 F HA 0.238 4.766 4.527 0.001 0.000 0.292 231 F C -0.034 175.776 175.800 0.016 0.000 1.204 231 F CA -0.389 57.626 58.000 0.025 0.000 1.417 231 F CB -0.134 38.872 39.000 0.011 0.000 1.001 231 F HN 0.355 nan 8.300 nan 0.000 0.508 232 N N 1.436 120.099 118.700 -0.062 0.000 2.746 232 N HA 0.391 5.132 4.740 0.001 0.000 0.250 232 N C 0.024 175.475 175.510 -0.097 0.000 1.146 232 N CA 0.247 53.217 53.050 -0.135 0.000 0.828 232 N CB 1.606 40.060 38.487 -0.055 0.000 1.158 232 N HN 0.347 nan 8.380 nan 0.000 0.519 233 A N 0.037 122.774 122.820 -0.139 0.000 1.748 233 A HA 0.512 4.833 4.320 0.001 0.000 0.171 233 A C 0.940 178.471 177.584 -0.088 0.000 1.736 233 A CA 0.327 52.316 52.037 -0.079 0.000 1.179 233 A CB 0.517 19.494 19.000 -0.039 0.000 0.961 233 A HN 0.290 nan 8.150 nan 0.000 0.653 234 S N -1.722 113.913 115.700 -0.108 0.000 1.687 234 S HA 0.099 4.569 4.470 0.001 0.000 0.152 234 S C -2.380 172.178 174.600 -0.070 0.000 0.619 234 S CA 0.485 58.636 58.200 -0.082 0.000 1.520 234 S CB -0.034 63.146 63.200 -0.034 0.000 0.855 234 S HN 0.449 nan 8.310 nan 0.000 0.296 235 P HA 0.404 nan 4.420 nan 0.000 0.220 235 P C -0.598 176.703 177.300 0.001 0.000 1.793 235 P CA 0.151 63.251 63.100 0.001 0.000 0.917 235 P CB -0.163 31.557 31.700 0.034 0.000 1.755 236 D N 1.625 121.961 120.400 -0.106 0.000 2.242 236 D HA -0.256 4.385 4.640 0.001 0.000 0.193 236 D C 1.885 178.350 176.300 0.275 0.000 1.005 236 D CA 1.750 55.674 54.000 -0.127 0.000 0.856 236 D CB -0.325 40.305 40.800 -0.284 0.000 1.001 236 D HN 0.086 nan 8.370 nan 0.000 0.452 237 K N 0.808 121.302 120.400 0.157 0.000 2.137 237 K HA -0.271 4.049 4.320 0.001 0.000 0.216 237 K C 1.911 178.586 176.600 0.126 0.000 1.052 237 K CA 1.982 58.357 56.287 0.146 0.000 0.939 237 K CB -0.891 31.672 32.500 0.105 0.000 0.724 237 K HN 0.062 nan 8.250 nan 0.000 0.465 238 S N -0.595 115.152 115.700 0.079 0.000 2.414 238 S HA -0.162 4.308 4.470 0.001 0.000 0.225 238 S C 0.584 175.119 174.600 -0.109 0.000 1.041 238 S CA 1.816 59.976 58.200 -0.066 0.000 1.114 238 S CB -0.204 62.825 63.200 -0.285 0.000 1.064 238 S HN 0.420 nan 8.310 nan 0.000 0.420 239 R N 0.572 121.036 120.500 -0.059 0.000 2.631 239 R HA 0.222 4.563 4.340 0.001 0.000 0.289 239 R C -1.259 174.983 176.300 -0.097 0.000 1.303 239 R CA -0.179 55.878 56.100 -0.072 0.000 0.989 239 R CB 0.844 31.067 30.300 -0.129 0.000 1.208 239 R HN 0.079 nan 8.270 nan 0.000 0.461 240 K N 3.884 124.077 120.400 -0.344 0.000 2.165 240 K HA 0.183 4.504 4.320 0.001 0.000 0.270 240 K C -1.135 175.093 176.600 -0.619 0.000 1.091 240 K CA 0.224 55.881 56.287 -1.050 0.000 1.019 240 K CB 0.121 32.096 32.500 -0.875 0.000 1.101 240 K HN 0.243 nan 8.250 nan 0.000 0.397 241 V N 3.225 122.879 119.914 -0.434 0.000 2.891 241 V HA 0.162 4.283 4.120 0.001 0.000 0.304 241 V C -1.135 174.864 176.094 -0.158 0.000 1.171 241 V CA -1.140 60.986 62.300 -0.292 0.000 0.943 241 V CB 2.191 33.834 31.823 -0.301 0.000 1.037 241 V HN 0.621 nan 8.190 nan 0.000 0.427 242 D N 2.882 123.150 120.400 -0.220 0.000 2.349 242 D HA 0.464 5.105 4.640 0.001 0.000 0.232 242 D C -1.056 175.138 176.300 -0.177 0.000 1.071 242 D CA 0.063 54.017 54.000 -0.076 0.000 0.832 242 D CB 1.540 42.313 40.800 -0.045 0.000 1.086 242 D HN 0.394 nan 8.370 nan 0.000 0.504 243 Y N 0.516 120.827 120.300 0.018 0.000 2.419 243 Y HA 0.531 5.082 4.550 0.001 0.000 0.328 243 Y C 0.489 176.391 175.900 0.003 0.000 1.162 243 Y CA -0.675 57.434 58.100 0.015 0.000 1.174 243 Y CB 1.620 40.095 38.460 0.026 0.000 1.228 243 Y HN 0.020 nan 8.280 nan 0.000 0.473 244 V N 3.307 123.311 119.914 0.151 0.000 2.932 244 V HA 0.336 4.457 4.120 0.001 0.000 0.307 244 V C -1.330 174.799 176.094 0.058 0.000 1.147 244 V CA -0.913 61.430 62.300 0.072 0.000 0.951 244 V CB 2.472 34.317 31.823 0.037 0.000 1.031 244 V HN 0.532 nan 8.190 nan 0.000 0.426 245 L N 6.697 127.931 121.223 0.018 0.000 2.356 245 L HA 0.513 4.854 4.340 0.001 0.000 0.264 245 L C -1.584 175.294 176.870 0.013 0.000 1.029 245 L CA -1.269 53.576 54.840 0.009 0.000 0.897 245 L CB 1.491 43.516 42.059 -0.055 0.000 1.256 245 L HN 0.469 nan 8.230 nan 0.000 0.444 246 P HA -0.309 nan 4.420 nan 0.000 0.232 246 P C -1.776 175.532 177.300 0.013 0.000 0.768 246 P CA 1.809 64.921 63.100 0.020 0.000 1.075 246 P CB -1.169 30.547 31.700 0.027 0.000 0.715 247 P HA 0.159 nan 4.420 nan 0.000 0.231 247 P C -0.445 176.856 177.300 0.003 0.000 1.756 247 P CA 0.753 63.858 63.100 0.008 0.000 0.990 247 P CB -0.832 30.874 31.700 0.010 0.000 1.973 248 N N 0.810 119.512 118.700 0.003 0.000 2.708 248 N HA 0.488 5.228 4.740 0.001 0.000 0.257 248 N C -0.419 175.093 175.510 0.002 0.000 1.373 248 N CA -0.857 52.192 53.050 -0.001 0.000 0.843 248 N CB 1.023 39.506 38.487 -0.006 0.000 1.503 248 N HN 0.042 nan 8.380 nan 0.000 0.504 249 I N 0.000 120.571 120.570 0.001 0.000 2.984 249 I HA 0.000 4.171 4.170 0.001 0.000 0.288 249 I CA 0.000 61.302 61.300 0.004 0.000 1.566 249 I CB 0.000 38.004 38.000 0.007 0.000 1.214 249 I HN 0.000 nan 8.210 nan 0.000 0.494